*HEADER IMMUNE SYSTEM 01-DEC-08 SMS20062 *TITLE 3D NMR MODELS OF MBP83-99 PEPTIDE IN DMSO *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: 17-MERIC PEPTIDE FROM MYELIN BASIC PROTEIN; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 217-233; *COMPND 5 SYNONYM: MBP, MYELIN A1 PROTEIN, MYELIN MEMBRANE ENCEPHALITOGENIC *COMPND 6 PROTEIN; *COMPND 7 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED USING FMOC/TBU METHODOLOGY *KEYWDS MBP ANALOGUE, NMR CONFORMATIONAL ANALYSIS, IMMUNE SYSTEM *EXPDTA SOLUTION NMR *NUMMDL 21 *AUTHOR G.A.SPYROULIAS 1 GLU H 1 GLU QG 5.30 H 2 ASN H 6.20 H 2 ASN HA 4.50 H 3 PRO HD2 4.90 H 3 PRO HD3 4.90 H 3 PRO QD 4.62 HA 1 GLU QG 3.70 HA 2 ASN H 3.10 HA 2 ASN HB2 5.70 HA 2 ASN HB3 5.70 HA 2 ASN QB 5.29 QG 2 ASN H 5.90 QG 2 ASN HA 8.00 2 ASN H 2 ASN HB2 4.00 H 2 ASN HB3 4.00 H 2 ASN QB 3.65 H 2 ASN HD21 6.00 H 2 ASN HD22 6.00 H 2 ASN QD2 5.36 H 3 PRO HD2 7.20 H 3 PRO HD3 7.20 H 3 PRO QD 6.66 H 4 VAL QQG 8.00 H 5 VAL QQG 8.00 HA 2 ASN HD21 5.50 HA 2 ASN HD22 5.50 HA 3 PRO HB2 5.90 HA 3 PRO HB3 5.90 HA 3 PRO HD2 3.00 HA 3 PRO HD3 3.00 HA 4 VAL H 4.40 HB2 2 ASN HD21 3.90 HB2 2 ASN HD22 3.90 HB2 3 PRO HD2 6.55 HB2 3 PRO HD3 6.55 HB2 4 VAL H 4.30 HB2 4 VAL QQG 6.10 HB3 2 ASN HD21 3.90 HB3 2 ASN HD22 3.90 HB3 3 PRO HD2 6.55 HB3 3 PRO HD3 6.55 HB3 4 VAL H 4.30 HB3 4 VAL QQG 6.10 QB 2 ASN QD2 3.17 QB 3 PRO QD 5.13 QB 4 VAL H 3.91 3 PRO HA 4 VAL H 3.10 HA 4 VAL HA 5.40 HA 4 VAL QQG 5.40 HA 5 VAL H 4.40 HA 5 VAL QQG 7.20 4 VAL H 4 VAL HB 3.70 H 5 VAL H 3.70 H 5 VAL HB 4.80 H 5 VAL QQG 5.60 H 6 HIS H 4.20 HB 5 VAL H 4.00 HB 6 HIS H 3.80 QQG 5 VAL H 4.40 QQG 6 HIS H 5.20 QQG 6 HIS HA 6.40 QQG 6 HIS QB 6.88 QQG 6 HIS HD2 5.40 QQG 6 HIS HE1 7.10 QQG 7 PHE QD 8.00 5 VAL H 5 VAL HA 2.90 H 5 VAL HB 3.60 H 6 HIS H 3.90 H 6 HIS HA 6.20 H 6 HIS QB 8.18 HA 6 HIS HB2 5.60 HA 6 HIS HB3 5.60 HA 6 HIS QB 5.33 HA 6 HIS HD2 5.60 HA 7 PHE H 4.40 HA 7 PHE QD 8.00 HB 6 HIS H 4.00 HB 6 HIS HA 5.60 HB 6 HIS QB 8.88 HB 6 HIS HD2 7.40 HB 7 PHE H 4.20 HB 7 PHE QD 8.00 QQG 6 HIS H 5.60 QQG 6 HIS HA 6.30 QQG 7 PHE H 4.90 QQG 7 PHE HA 5.70 QQG 7 PHE QD 7.50 QQG 8 PHE H 6.60 QQG 8 PHE QD 8.00 6 HIS H 6 HIS HB2 3.90 H 6 HIS HB3 3.90 H 6 HIS HD2 3.40 H 6 HIS HE1 6.10 H 7 PHE H 3.90 H 7 PHE QB 6.48 HA 6 HIS HD2 3.20 HB2 6 HIS HD2 3.80 HB2 8 PHE QD 8.00 HB3 6 HIS HD2 3.80 HB3 8 PHE QD 8.00 QB 6 HIS HD2 3.50 QB 7 PHE H 4.78 QB 9 LYS H 4.38 HD2 8 PHE H 6.50 HE1 9 LYS QZ 8.00 7 PHE H 7 PHE HB2 3.90 H 7 PHE HB3 3.90 H 7 PHE QB 3.70 H 8 PHE H 4.00 H 8 PHE QD 8.00 HA 8 PHE H 3.60 HB2 8 PHE H 3.90 HB3 8 PHE H 3.90 QB 8 PHE HA 5.78 QB 8 PHE QD 8.88 QD 9 LYS H 8.00 QD 9 LYS HA 8.00 QD 9 LYS HB2 8.00 QD 9 LYS HB3 8.00 QD 9 LYS QG 8.00 8 PHE H 8 PHE HB2 3.70 H 8 PHE HB3 3.70 H 9 LYS H 3.90 HA 9 LYS HB2 6.40 HA 9 LYS HB3 6.40 HA 9 LYS QB 5.76 HA 9 LYS QG 7.30 HA 9 LYS QD 7.90 HB2 9 LYS HA 6.10 HB2 9 LYS QG 8.00 HB3 9 LYS HA 6.10 HB3 9 LYS QG 8.00 QB 9 LYS HA 5.37 QD 9 LYS H 8.00 QD 9 LYS HA 8.00 QD 9 LYS HB2 8.00 QD 9 LYS HB3 8.00 QD 9 LYS QG 8.00 QD 10 ASN H 8.00 QD 10 ASN HB2 8.00 QD 10 ASN HB3 8.00 QD 11 ILE QG2 8.00 9 LYS H 9 LYS HB2 4.00 H 9 LYS HB3 4.00 H 9 LYS QG 4.10 H 9 LYS QD 4.10 H 9 LYS QE 5.70 H 9 LYS QZ 4.80 H 10 ASN H 4.30 H 11 ILE QG2 4.50 H 11 ILE QD1 3.70 HA 9 LYS QG 3.50 HA 9 LYS QD 3.90 HA 9 LYS QE 6.60 HA 9 LYS QZ 5.80 HA 10 ASN HA 4.80 HB2 9 LYS QE 5.80 HB2 9 LYS QZ 6.20 HB2 10 ASN HA 6.80 HB2 11 ILE QD1 4.50 HB3 9 LYS QE 5.80 HB3 9 LYS QZ 6.20 HB3 10 ASN HA 6.80 HB3 11 ILE QD1 4.50 QB 9 LYS QD 3.49 QB 9 LYS QE 4.95 QB 9 LYS QZ 5.56 QB 10 ASN HA 6.21 QB 10 ASN QB 9.75 QB 11 ILE QD1 4.07 QG 9 LYS QZ 6.90 QG 10 ASN H 6.20 QG 10 ASN HA 8.00 QG 10 ASN QB 8.88 QD 10 ASN H 6.20 QD 10 ASN HA 8.00 QD 10 ASN QB 8.88 QD 11 ILE QD1 6.20 QE 11 ILE QG2 6.40 QE 11 ILE QD1 5.50 10 ASN H 10 ASN HB2 3.80 H 10 ASN HB3 3.80 H 10 ASN HD21 5.10 H 10 ASN HD22 5.10 H 10 ASN QD2 4.64 H 11 ILE H 3.90 H 11 ILE HB 6.70 H 11 ILE QG2 5.90 H 11 ILE HG12 8.00 H 11 ILE HG13 8.00 H 11 ILE QD1 3.80 H 12 VAL H 5.00 HA 10 ASN HD21 4.60 HA 10 ASN HD22 4.60 HA 10 ASN QD2 4.18 HA 11 ILE H 3.00 HA 11 ILE HA 5.00 HA 11 ILE HB 6.30 HA 11 ILE QG2 6.00 HA 11 ILE HG12 8.00 HA 11 ILE HG13 8.00 HA 12 VAL H 4.10 HB2 10 ASN HD21 3.50 HB2 10 ASN HD22 3.50 HB2 11 ILE H 4.50 HB2 11 ILE HA 6.20 HB3 10 ASN HD21 3.50 HB3 10 ASN HD22 3.50 HB3 11 ILE H 4.50 HB3 11 ILE HA 6.20 QB 10 ASN QD2 3.17 QB 11 ILE H 4.31 QB 11 ILE HA 5.61 HD21 11 ILE H 8.00 HD21 12 VAL QQG 8.00 HD21 13 THR HB 8.00 HD21 13 THR QG2 6.60 HD22 11 ILE H 8.00 HD22 12 VAL QQG 8.00 HD22 13 THR HB 8.00 HD22 13 THR QG2 6.60 QD2 11 ILE HA 8.87 QD2 13 THR H 6.07 QD2 13 THR HA 7.57 QD2 13 THR HB 7.71 QD2 13 THR QG2 6.44 11 ILE H 11 ILE HB 3.80 H 11 ILE HG12 4.00 H 11 ILE HG13 4.00 H 11 ILE QG1 3.43 H 11 ILE QD1 6.20 H 12 VAL HB 5.40 HA 11 ILE QG2 3.70 HA 11 ILE HG12 4.20 HA 11 ILE HG13 4.20 HA 11 ILE QG1 3.77 HA 11 ILE QD1 4.20 HB 11 ILE HG12 2.80 HB 11 ILE HG13 2.80 HB 11 ILE QG1 2.51 HB 12 VAL H 4.60 HG12 12 VAL H 6.80 HG13 12 VAL H 6.80 QG1 12 VAL H 6.21 12 VAL H 12 VAL HA 2.90 H 12 VAL HB 3.60 H 13 THR H 4.00 H 13 THR HB 6.30 H 13 THR QG2 3.20 HA 13 THR QG2 5.20 HB 13 THR H 3.90 QQG 13 THR H 4.40 QQG 13 THR HB 7.40 13 THR H 13 THR HB 3.60 H 13 THR QG2 4.60 H 14 PRO QD 7.18 HA 14 PRO HD2 3.30 HA 14 PRO HD3 3.30 HA 14 PRO QD 3.08 14 PRO HA 15 ARG H 3.10 QB 15 ARG H 4.50 QB 16 THR H 6.08 QG 16 THR H 8.00 QD 15 ARG H 5.40 15 ARG H 15 ARG HB2 4.10 H 15 ARG HB3 4.10 H 15 ARG QB 3.85 H 15 ARG QG 4.40 H 15 ARG QD 5.90 H 15 ARG HE 6.80 H 16 THR H 4.50 H 16 THR QG2 4.00 HA 15 ARG QG 3.60 HA 15 ARG QD 4.90 HA 15 ARG HE 5.20 HA 16 THR H 3.40 HB2 15 ARG HE 3.70 HB2 16 THR H 4.70 HB3 15 ARG HE 3.70 HB3 16 THR H 4.70 QB 15 ARG HE 3.39 QB 16 THR H 4.52 QG 16 THR H 7.50 QG 16 THR HB 8.00 16 THR H 16 THR HB 3.80 HA 17 PRO QD 3.73 QG2 17 PRO QD 4.68 1 GLU H 1 GLU QG 5.30 H 2 ASN H 6.20 H 2 ASN HA 4.50 H 3 PRO HD2 4.90 H 3 PRO HD3 4.90 H 3 PRO QD 4.62 HA 1 GLU QG 3.70 HA 2 ASN H 3.10 HA 2 ASN HB2 5.70 HA 2 ASN HB3 5.70 HA 2 ASN QB 5.29 QG 2 ASN H 5.90 QG 2 ASN HA 8.00 2 ASN H 2 ASN HB2 4.00 H 2 ASN HB3 4.00 H 2 ASN QB 3.65 H 2 ASN HD21 6.00 H 2 ASN HD22 6.00 H 2 ASN QD2 5.36 H 3 PRO HD2 7.20 H 3 PRO HD3 7.20 H 3 PRO QD 6.66 H 4 VAL QQG 8.00 H 5 VAL QQG 8.00 HA 2 ASN HD21 5.50 HA 2 ASN HD22 5.50 HA 3 PRO HB2 5.90 HA 3 PRO HB3 5.90 HA 3 PRO HD2 3.00 HA 3 PRO HD3 3.00 HA 4 VAL H 4.40 HB2 2 ASN HD21 3.90 HB2 2 ASN HD22 3.90 HB2 3 PRO HD2 6.55 HB2 3 PRO HD3 6.55 HB2 4 VAL H 4.30 HB2 4 VAL QQG 6.10 HB3 2 ASN HD21 3.90 HB3 2 ASN HD22 3.90 HB3 3 PRO HD2 6.55 HB3 3 PRO HD3 6.55 HB3 4 VAL H 4.30 HB3 4 VAL QQG 6.10 QB 2 ASN QD2 3.17 QB 3 PRO QD 5.13 QB 4 VAL H 3.91 3 PRO HA 4 VAL H 3.10 HA 4 VAL HA 5.40 HA 4 VAL QQG 5.40 HA 5 VAL H 4.40 HA 5 VAL QQG 7.20 4 VAL H 4 VAL HB 3.70 H 5 VAL H 3.70 H 5 VAL HB 4.80 H 5 VAL QQG 5.60 H 6 HIS H 4.20 HB 5 VAL H 4.00 HB 6 HIS H 3.80 QQG 5 VAL H 4.40 QQG 6 HIS H 5.20 QQG 6 HIS HA 6.40 QQG 6 HIS QB 6.88 QQG 6 HIS HD2 5.40 QQG 6 HIS HE1 7.10 QQG 7 PHE QD 8.00 5 VAL H 5 VAL HA 2.90 H 5 VAL HB 3.60 H 6 HIS H 3.90 H 6 HIS HA 6.20 H 6 HIS QB 8.18 HA 6 HIS HB2 5.60 HA 6 HIS HB3 5.60 HA 6 HIS QB 5.33 HA 6 HIS HD2 5.60 HA 7 PHE H 4.40 HA 7 PHE QD 8.00 HB 6 HIS H 4.00 HB 6 HIS HA 5.60 HB 6 HIS QB 8.88 HB 6 HIS HD2 7.40 HB 7 PHE H 4.20 HB 7 PHE QD 8.00 QQG 6 HIS H 5.60 QQG 6 HIS HA 6.30 QQG 7 PHE H 4.90 QQG 7 PHE HA 5.70 QQG 7 PHE QD 7.50 QQG 8 PHE H 6.60 QQG 8 PHE QD 8.00 6 HIS H 6 HIS HB2 3.90 H 6 HIS HB3 3.90 H 6 HIS HD2 3.40 H 6 HIS HE1 6.10 H 7 PHE H 3.90 H 7 PHE QB 6.48 HA 6 HIS HD2 3.20 HB2 6 HIS HD2 3.80 HB2 8 PHE QD 8.00 HB3 6 HIS HD2 3.80 HB3 8 PHE QD 8.00 QB 6 HIS HD2 3.50 QB 7 PHE H 4.78 QB 9 LYS H 4.38 HD2 8 PHE H 6.50 HE1 9 LYS QZ 8.00 7 PHE H 7 PHE HB2 3.90 H 7 PHE HB3 3.90 H 7 PHE QB 3.70 H 8 PHE H 4.00 H 8 PHE QD 8.00 HA 8 PHE H 3.60 HB2 8 PHE H 3.90 HB3 8 PHE H 3.90 QB 8 PHE HA 5.78 QB 8 PHE QD 8.88 QD 9 LYS H 8.00 QD 9 LYS HA 8.00 QD 9 LYS HB2 8.00 QD 9 LYS HB3 8.00 QD 9 LYS QG 8.00 8 PHE H 8 PHE HB2 3.70 H 8 PHE HB3 3.70 H 9 LYS H 3.90 HA 9 LYS HB2 6.40 HA 9 LYS HB3 6.40 HA 9 LYS QB 5.76 HA 9 LYS QG 7.30 HA 9 LYS QD 7.90 HB2 9 LYS HA 6.10 HB2 9 LYS QG 8.00 HB3 9 LYS HA 6.10 HB3 9 LYS QG 8.00 QB 9 LYS HA 5.37 QD 9 LYS H 8.00 QD 9 LYS HA 8.00 QD 9 LYS HB2 8.00 QD 9 LYS HB3 8.00 QD 9 LYS QG 8.00 QD 10 ASN H 8.00 QD 10 ASN HB2 8.00 QD 10 ASN HB3 8.00 QD 11 ILE QG2 8.00 9 LYS H 9 LYS HB2 4.00 H 9 LYS HB3 4.00 H 9 LYS QG 4.10 H 9 LYS QD 4.10 H 9 LYS QE 5.70 H 9 LYS QZ 4.80 H 10 ASN H 4.30 H 11 ILE QG2 4.50 H 11 ILE QD1 3.70 HA 9 LYS QG 3.50 HA 9 LYS QD 3.90 HA 9 LYS QE 6.60 HA 9 LYS QZ 5.80 HA 10 ASN HA 4.80 HB2 9 LYS QE 5.80 HB2 9 LYS QZ 6.20 HB2 10 ASN HA 6.80 HB2 11 ILE QD1 4.50 HB3 9 LYS QE 5.80 HB3 9 LYS QZ 6.20 HB3 10 ASN HA 6.80 HB3 11 ILE QD1 4.50 QB 9 LYS QD 3.49 QB 9 LYS QE 4.95 QB 9 LYS QZ 5.56 QB 10 ASN HA 6.21 QB 10 ASN QB 9.75 QB 11 ILE QD1 4.07 QG 9 LYS QZ 6.90 QG 10 ASN H 6.20 QG 10 ASN HA 8.00 QG 10 ASN QB 8.88 QD 10 ASN H 6.20 QD 10 ASN HA 8.00 QD 10 ASN QB 8.88 QD 11 ILE QD1 6.20 QE 11 ILE QG2 6.40 QE 11 ILE QD1 5.50 10 ASN H 10 ASN HB2 3.80 H 10 ASN HB3 3.80 H 10 ASN HD21 5.10 H 10 ASN HD22 5.10 H 10 ASN QD2 4.64 H 11 ILE H 3.90 H 11 ILE HB 6.70 H 11 ILE QG2 5.90 H 11 ILE HG12 8.00 H 11 ILE HG13 8.00 H 11 ILE QD1 3.80 H 12 VAL H 5.00 HA 10 ASN HD21 4.60 HA 10 ASN HD22 4.60 HA 10 ASN QD2 4.18 HA 11 ILE H 3.00 HA 11 ILE HA 5.00 HA 11 ILE HB 6.30 HA 11 ILE QG2 6.00 HA 11 ILE HG12 8.00 HA 11 ILE HG13 8.00 HA 12 VAL H 4.10 HB2 10 ASN HD21 3.50 HB2 10 ASN HD22 3.50 HB2 11 ILE H 4.50 HB2 11 ILE HA 6.20 HB3 10 ASN HD21 3.50 HB3 10 ASN HD22 3.50 HB3 11 ILE H 4.50 HB3 11 ILE HA 6.20 QB 10 ASN QD2 3.17 QB 11 ILE H 4.31 QB 11 ILE HA 5.61 HD21 11 ILE H 8.00 HD21 12 VAL QQG 8.00 HD21 13 THR HB 8.00 HD21 13 THR QG2 6.60 HD22 11 ILE H 8.00 HD22 12 VAL QQG 8.00 HD22 13 THR HB 8.00 HD22 13 THR QG2 6.60 QD2 11 ILE HA 8.87 QD2 13 THR H 6.07 QD2 13 THR HA 7.57 QD2 13 THR HB 7.71 QD2 13 THR QG2 6.44 11 ILE H 11 ILE HB 3.80 H 11 ILE HG12 4.00 H 11 ILE HG13 4.00 H 11 ILE QG1 3.43 H 11 ILE QD1 6.20 H 12 VAL HB 5.40 HA 11 ILE QG2 3.70 HA 11 ILE HG12 4.20 HA 11 ILE HG13 4.20 HA 11 ILE QG1 3.77 HA 11 ILE QD1 4.20 HB 11 ILE HG12 2.80 HB 11 ILE HG13 2.80 HB 11 ILE QG1 2.51 HB 12 VAL H 4.60 HG12 12 VAL H 6.80 HG13 12 VAL H 6.80 QG1 12 VAL H 6.21 12 VAL H 12 VAL HA 2.90 H 12 VAL HB 3.60 H 13 THR H 4.00 H 13 THR HB 6.30 H 13 THR QG2 3.20 HA 13 THR QG2 5.20 HB 13 THR H 3.90 QQG 13 THR H 4.40 QQG 13 THR HB 7.40 13 THR H 13 THR HB 3.60 H 13 THR QG2 4.60 H 14 PRO QD 7.18 HA 14 PRO HD2 3.30 HA 14 PRO HD3 3.30 HA 14 PRO QD 3.08 14 PRO HA 15 ARG H 3.10 QB 15 ARG H 4.50 QB 16 THR H 6.08 QG 16 THR H 8.00 QD 15 ARG H 5.40 15 ARG H 15 ARG HB2 4.10 H 15 ARG HB3 4.10 H 15 ARG QB 3.85 H 15 ARG QG 4.40 H 15 ARG QD 5.90 H 15 ARG HE 6.80 H 16 THR H 4.50 H 16 THR QG2 4.00 HA 15 ARG QG 3.60 HA 15 ARG QD 4.90 HA 15 ARG HE 5.20 HA 16 THR H 3.40 HB2 15 ARG HE 3.70 HB2 16 THR H 4.70 HB3 15 ARG HE 3.70 HB3 16 THR H 4.70 QB 15 ARG HE 3.39 QB 16 THR H 4.52 QG 16 THR H 7.50 QG 16 THR HB 8.00 16 THR H 16 THR HB 3.80 HA 17 PRO QD 3.73 QG2 17 PRO QD 4.68 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLU 1 H1 GLU 1 -10.197 7.353 9.272 2 H2 GLU 1 H2 GLU 1 -11.544 7.460 8.291 3 H3 GLU 1 H3 GLU 1 -10.950 5.990 8.804 4 HA GLU 1 HA GLU 1 -10.212 6.194 6.600 5 HB2 GLU 1 2HB GLU 1 -9.274 8.933 7.543 6 HB3 GLU 1 3HB GLU 1 -8.778 8.180 6.006 7 HG2 GLU 1 2HG GLU 1 -11.134 8.008 5.302 8 HG3 GLU 1 3HG GLU 1 -11.660 8.775 6.808 9 H ASN 2 H ASN 2 -7.612 6.297 6.031 10 HA ASN 2 HA ASN 2 -6.407 5.001 8.432 11 HB2 ASN 2 2HB ASN 2 -5.752 4.567 5.489 12 HB3 ASN 2 3HB ASN 2 -5.079 3.694 6.873 13 HD21 ASN 2 1HD2 ASN 2 -6.382 2.432 4.621 14 HD22 ASN 2 2HD2 ASN 2 -7.844 1.704 5.262 15 HA PRO 3 HA PRO 3 -4.143 8.906 7.610 16 HB2 PRO 3 2HB PRO 3 -3.282 9.496 10.152 17 HB3 PRO 3 3HB PRO 3 -4.975 9.717 9.620 18 HG2 PRO 3 2HG PRO 3 -3.796 7.305 11.048 19 HG3 PRO 3 3HG PRO 3 -5.229 8.276 11.532 20 HD2 PRO 3 2HD PRO 3 -5.547 6.004 10.115 21 HD3 PRO 3 3HD PRO 3 -6.505 7.460 9.703 22 H VAL 4 H VAL 4 -3.005 5.996 7.749 23 HA VAL 4 HA VAL 4 -0.133 6.763 7.787 24 HB VAL 4 HB VAL 4 0.212 4.387 8.501 25 HG11 VAL 4 1HG1 VAL 4 0.192 6.332 10.101 26 HG12 VAL 4 2HG1 VAL 4 -1.530 6.037 10.398 27 HG13 VAL 4 3HG1 VAL 4 -0.329 4.812 10.857 28 HG21 VAL 4 3HG2 VAL 4 -2.776 4.378 9.136 29 HG22 VAL 4 1HG2 VAL 4 -2.043 3.474 7.798 30 HG23 VAL 4 2HG2 VAL 4 -1.603 3.100 9.468 31 H VAL 5 H VAL 5 -2.734 5.438 5.899 32 HA VAL 5 HA VAL 5 -2.863 4.172 4.022 33 HB VAL 5 HB VAL 5 -0.638 6.165 3.588 34 HG11 VAL 5 1HG1 VAL 5 -1.727 4.339 1.424 35 HG12 VAL 5 2HG1 VAL 5 -0.848 5.859 1.133 36 HG13 VAL 5 3HG1 VAL 5 -0.033 4.524 1.954 37 HG21 VAL 5 3HG2 VAL 5 -2.386 7.303 2.305 38 HG22 VAL 5 1HG2 VAL 5 -3.475 5.914 2.505 39 HG23 VAL 5 2HG2 VAL 5 -3.003 6.890 3.913 40 H HIS 6 H HIS 6 -0.898 3.109 6.177 41 HA HIS 6 HA HIS 6 0.635 1.525 6.388 42 HB2 HIS 6 2HB HIS 6 -1.056 0.253 4.192 43 HB3 HIS 6 3HB HIS 6 0.095 -0.587 5.195 44 HD1 HIS 6 1HD HIS 6 -3.102 -1.232 5.165 45 HD2 HIS 6 2HD HIS 6 -0.866 0.959 7.969 46 HE1 HIS 6 1HE HIS 6 -4.403 -1.316 7.368 47 H PHE 7 H PHE 7 1.449 3.681 4.750 48 HA PHE 7 HA PHE 7 2.937 4.373 3.268 49 HB2 PHE 7 2HB PHE 7 4.025 1.969 4.569 50 HB3 PHE 7 3HB PHE 7 4.762 2.314 3.031 51 HD1 PHE 7 HD1 PHE 7 5.749 4.567 2.583 52 HD2 PHE 7 HD2 PHE 7 4.360 3.410 6.474 53 HE1 PHE 7 HE1 PHE 7 7.090 6.421 3.603 54 HE2 PHE 7 HE2 PHE 7 5.745 5.217 7.516 55 HZ PHE 7 HZ PHE 7 7.100 6.721 6.073 56 H PHE 8 H PHE 8 0.871 2.155 2.230 57 HA PHE 8 HA PHE 8 0.416 0.954 0.391 58 HB2 PHE 8 2HB PHE 8 0.063 3.319 -0.347 59 HB3 PHE 8 3HB PHE 8 1.654 3.286 -1.096 60 HD1 PHE 8 HD2 PHE 8 -1.691 1.595 -1.051 61 HD2 PHE 8 HD1 PHE 8 1.917 2.323 -3.297 62 HE1 PHE 8 HE2 PHE 8 -2.728 0.564 -3.057 63 HE2 PHE 8 HE1 PHE 8 0.878 1.308 -5.296 64 HZ PHE 8 HZ PHE 8 -1.451 0.444 -5.193 65 H LYS 9 H LYS 9 2.209 -0.514 1.301 66 HA LYS 9 HA LYS 9 4.633 -0.624 -0.371 67 HB2 LYS 9 2HB LYS 9 3.524 -2.452 1.785 68 HB3 LYS 9 3HB LYS 9 4.898 -2.894 0.804 69 HG2 LYS 9 2HG LYS 9 6.120 -2.016 2.448 70 HG3 LYS 9 3HG LYS 9 5.864 -0.529 1.526 71 HD2 LYS 9 2HD LYS 9 5.391 -0.051 3.843 72 HD3 LYS 9 3HD LYS 9 3.852 -0.103 2.965 73 HE2 LYS 9 2HE LYS 9 3.963 -2.701 3.688 74 HE3 LYS 9 3HE LYS 9 5.044 -2.078 4.935 75 HZ1 LYS 9 3HZ LYS 9 2.738 -2.140 5.659 76 HZ2 LYS 9 1HZ LYS 9 3.262 -0.570 5.582 77 HZ3 LYS 9 2HZ LYS 9 2.300 -1.150 4.406 78 H ASN 10 H ASN 10 2.667 -0.615 -2.291 79 HA ASN 10 HA ASN 10 1.525 -1.725 -3.839 80 HB2 ASN 10 2HB ASN 10 4.297 -2.849 -3.887 81 HB3 ASN 10 3HB ASN 10 3.070 -3.157 -5.137 82 HD21 ASN 10 1HD2 ASN 10 5.133 -2.003 -6.120 83 HD22 ASN 10 2HD2 ASN 10 4.803 -0.281 -6.334 84 H ILE 11 H ILE 11 0.424 -2.640 -1.745 85 HA ILE 11 HA ILE 11 0.470 -5.586 -1.675 86 HB ILE 11 HB ILE 11 -1.409 -5.249 0.013 87 HG12 ILE 11 2HG1 ILE 11 -1.542 -2.729 -0.759 88 HG13 ILE 11 3HG1 ILE 11 -1.865 -3.208 0.903 89 HG21 ILE 11 1HG2 ILE 11 0.785 -6.026 0.614 90 HG22 ILE 11 2HG2 ILE 11 1.456 -4.391 0.566 91 HG23 ILE 11 3HG2 ILE 11 0.254 -4.834 1.808 92 HD11 ILE 11 3HD1 ILE 11 0.901 -2.238 0.050 93 HD12 ILE 11 1HD1 ILE 11 -0.382 -1.161 0.634 94 HD13 ILE 11 2HD1 ILE 11 0.266 -2.435 1.682 95 H VAL 12 H VAL 12 -0.022 -4.558 -4.148 96 HA VAL 12 HA VAL 12 -2.627 -5.744 -4.667 97 HB VAL 12 HB VAL 12 -3.496 -3.646 -4.479 98 HG11 VAL 12 1HG1 VAL 12 -2.661 -1.567 -5.404 99 HG12 VAL 12 2HG1 VAL 12 -1.518 -2.249 -4.250 100 HG13 VAL 12 3HG1 VAL 12 -1.201 -2.357 -6.001 101 HG21 VAL 12 3HG2 VAL 12 -4.261 -3.001 -6.650 102 HG22 VAL 12 1HG2 VAL 12 -2.839 -3.701 -7.438 103 HG23 VAL 12 2HG2 VAL 12 -4.035 -4.761 -6.663 104 H THR 13 H THR 13 -0.114 -3.894 -6.458 105 HA THR 13 HA THR 13 0.639 -4.218 -8.577 106 HB THR 13 HB THR 13 2.556 -4.975 -7.956 107 HG1 THR 13 1HG THR 13 1.509 -7.492 -8.645 108 HG21 THR 13 1HG2 THR 13 2.010 -5.462 -5.709 109 HG22 THR 13 2HG2 THR 13 1.278 -7.032 -6.133 110 HG23 THR 13 3HG2 THR 13 3.027 -6.762 -6.321 111 HA PRO 14 HA PRO 14 -2.788 -6.707 -10.150 112 HB2 PRO 14 2HB PRO 14 -3.593 -5.103 -12.194 113 HB3 PRO 14 3HB PRO 14 -3.956 -4.721 -10.483 114 HG2 PRO 14 2HG PRO 14 -1.715 -3.612 -12.200 115 HG3 PRO 14 3HG PRO 14 -2.842 -2.718 -11.134 116 HD2 PRO 14 2HD PRO 14 -0.305 -3.488 -10.378 117 HD3 PRO 14 3HD PRO 14 -1.651 -3.342 -9.211 118 H ARG 15 H ARG 15 -1.190 -8.323 -10.707 119 HA ARG 15 HA ARG 15 -0.671 -8.305 -13.601 120 HB2 ARG 15 2HB ARG 15 1.403 -7.921 -11.834 121 HB3 ARG 15 3HB ARG 15 1.390 -9.690 -11.938 122 HG2 ARG 15 2HG ARG 15 1.324 -9.502 -14.428 123 HG3 ARG 15 3HG ARG 15 1.322 -7.738 -14.267 124 HD2 ARG 15 2HD ARG 15 3.539 -8.606 -14.883 125 HD3 ARG 15 3HD ARG 15 3.556 -7.736 -13.336 126 HE ARG 15 HE ARG 15 3.161 -10.378 -12.642 127 HH11 ARG 15 2HH2 ARG 15 5.609 -8.674 -14.519 128 HH12 ARG 15 1HH2 ARG 15 6.936 -9.657 -14.011 129 HH21 ARG 15 1HH1 ARG 15 4.922 -11.685 -11.884 130 HH22 ARG 15 2HH1 ARG 15 6.523 -11.421 -12.468 131 H THR 16 H THR 16 -2.707 -9.332 -13.570 132 HA THR 16 HA THR 16 -2.422 -12.226 -13.027 133 HB THR 16 HB THR 16 -4.838 -12.367 -13.288 134 HG1 THR 16 1HG THR 16 -5.284 -10.775 -14.702 135 HG21 THR 16 1HG2 THR 16 -4.195 -10.059 -11.381 136 HG22 THR 16 2HG2 THR 16 -5.580 -11.164 -11.294 137 HG23 THR 16 3HG2 THR 16 -3.936 -11.778 -11.018 138 HA PRO 17 HA PRO 17 -2.662 -12.068 -17.613 139 HB2 PRO 17 2HB PRO 17 -3.088 -14.675 -18.167 140 HB3 PRO 17 3HB PRO 17 -1.501 -14.142 -17.531 141 HG2 PRO 17 2HG PRO 17 -3.813 -15.345 -15.972 142 HG3 PRO 17 3HG PRO 17 -2.084 -15.821 -15.927 143 HD2 PRO 17 2HD PRO 17 -3.273 -14.064 -14.126 144 HD3 PRO 17 3HD PRO 17 -1.534 -14.008 -14.555 Start of MODEL 2 1 H1 GLU 1 H1 GLU 1 -9.243 8.291 7.309 2 H2 GLU 1 H2 GLU 1 -10.733 8.167 6.597 3 H3 GLU 1 H3 GLU 1 -10.042 6.855 7.339 4 HA GLU 1 HA GLU 1 -9.619 6.410 5.125 5 HB2 GLU 1 2HB GLU 1 -9.141 9.391 4.964 6 HB3 GLU 1 3HB GLU 1 -8.702 8.275 3.651 7 HG2 GLU 1 2HG GLU 1 -10.912 7.707 3.171 8 HG3 GLU 1 3HG GLU 1 -11.494 8.111 4.786 9 H ASN 2 H ASN 2 -8.147 5.216 6.512 10 HA ASN 2 HA ASN 2 -6.226 4.886 7.706 11 HB2 ASN 2 2HB ASN 2 -5.442 4.924 4.767 12 HB3 ASN 2 3HB ASN 2 -4.730 3.910 6.035 13 HD21 ASN 2 1HD2 ASN 2 -6.076 3.020 3.512 14 HD22 ASN 2 2HD2 ASN 2 -7.450 2.079 4.065 15 HA PRO 3 HA PRO 3 -4.097 8.946 7.525 16 HB2 PRO 3 2HB PRO 3 -3.605 9.339 10.205 17 HB3 PRO 3 3HB PRO 3 -5.205 9.612 9.452 18 HG2 PRO 3 2HG PRO 3 -4.231 7.121 10.886 19 HG3 PRO 3 3HG PRO 3 -5.752 8.030 11.168 20 HD2 PRO 3 2HD PRO 3 -5.681 5.817 9.591 21 HD3 PRO 3 3HD PRO 3 -6.710 7.218 9.153 22 H VAL 4 H VAL 4 -2.972 6.016 7.789 23 HA VAL 4 HA VAL 4 -0.107 6.784 8.045 24 HB VAL 4 HB VAL 4 0.106 4.309 8.671 25 HG11 VAL 4 1HG1 VAL 4 -1.414 6.227 10.501 26 HG12 VAL 4 2HG1 VAL 4 -0.611 4.739 11.050 27 HG13 VAL 4 3HG1 VAL 4 0.347 6.061 10.355 28 HG21 VAL 4 3HG2 VAL 4 -2.240 3.663 7.902 29 HG22 VAL 4 1HG2 VAL 4 -1.812 3.138 9.535 30 HG23 VAL 4 2HG2 VAL 4 -2.868 4.538 9.317 31 H VAL 5 H VAL 5 -2.570 5.662 5.931 32 HA VAL 5 HA VAL 5 -2.716 4.400 4.086 33 HB VAL 5 HB VAL 5 -0.314 6.204 3.764 34 HG11 VAL 5 1HG1 VAL 5 -1.573 4.538 1.560 35 HG12 VAL 5 2HG1 VAL 5 -0.561 5.979 1.284 36 HG13 VAL 5 3HG1 VAL 5 0.133 4.566 2.085 37 HG21 VAL 5 3HG2 VAL 5 -1.975 7.492 2.409 38 HG22 VAL 5 1HG2 VAL 5 -3.202 6.267 2.795 39 HG23 VAL 5 2HG2 VAL 5 -2.488 7.258 4.085 40 H HIS 6 H HIS 6 -0.933 3.167 6.308 41 HA HIS 6 HA HIS 6 0.511 1.513 6.551 42 HB2 HIS 6 2HB HIS 6 -1.136 0.375 4.248 43 HB3 HIS 6 3HB HIS 6 -0.050 -0.540 5.248 44 HD1 HIS 6 1HD HIS 6 -3.252 -1.097 5.099 45 HD2 HIS 6 2HD HIS 6 -1.048 0.921 8.055 46 HE1 HIS 6 1HE HIS 6 -4.607 -1.259 7.261 47 H PHE 7 H PHE 7 1.511 3.658 5.012 48 HA PHE 7 HA PHE 7 3.068 4.316 3.579 49 HB2 PHE 7 2HB PHE 7 4.006 1.890 4.921 50 HB3 PHE 7 3HB PHE 7 4.802 2.149 3.396 51 HD1 PHE 7 1HD PHE 7 5.997 4.278 2.927 52 HD2 PHE 7 2HD PHE 7 4.340 3.411 6.793 53 HE1 PHE 7 1HE PHE 7 7.423 6.072 3.933 54 HE2 PHE 7 2HE PHE 7 5.800 5.163 7.820 55 HZ PHE 7 HZ PHE 7 7.333 6.492 6.382 56 H PHE 8 H PHE 8 0.950 2.228 2.445 57 HA PHE 8 HA PHE 8 0.460 1.097 0.561 58 HB2 PHE 8 2HB PHE 8 0.133 3.436 -0.122 59 HB3 PHE 8 3HB PHE 8 1.784 3.499 -0.728 60 HD1 PHE 8 1HD PHE 8 -1.427 1.560 -1.090 61 HD2 PHE 8 2HD PHE 8 2.201 2.899 -2.991 62 HE1 PHE 8 1HE PHE 8 -2.220 0.644 -3.257 63 HE2 PHE 8 2HE PHE 8 1.402 2.006 -5.151 64 HZ PHE 8 HZ PHE 8 -0.812 0.873 -5.297 65 H LYS 9 H LYS 9 2.103 -0.536 1.343 66 HA LYS 9 HA LYS 9 4.572 -0.634 -0.293 67 HB2 LYS 9 2HB LYS 9 3.392 -2.549 1.767 68 HB3 LYS 9 3HB LYS 9 4.797 -2.925 0.800 69 HG2 LYS 9 2HG LYS 9 5.956 -2.127 2.522 70 HG3 LYS 9 3HG LYS 9 5.713 -0.595 1.681 71 HD2 LYS 9 2HD LYS 9 5.252 -0.321 4.041 72 HD3 LYS 9 3HD LYS 9 3.746 -0.161 3.135 73 HE2 LYS 9 2HE LYS 9 4.243 -2.959 3.861 74 HE3 LYS 9 3HE LYS 9 4.376 -1.941 5.299 75 HZ1 LYS 9 3HZ LYS 9 2.197 -1.066 4.815 76 HZ2 LYS 9 1HZ LYS 9 2.046 -2.004 3.495 77 HZ3 LYS 9 2HZ LYS 9 2.126 -2.707 4.984 78 H ASN 10 H ASN 10 2.611 -0.469 -2.197 79 HA ASN 10 HA ASN 10 1.401 -1.475 -3.780 80 HB2 ASN 10 2HB ASN 10 4.206 -2.552 -4.026 81 HB3 ASN 10 3HB ASN 10 2.948 -2.688 -5.271 82 HD21 ASN 10 1HD2 ASN 10 4.436 -1.439 -6.599 83 HD22 ASN 10 2HD2 ASN 10 4.538 0.288 -6.264 84 H ILE 11 H ILE 11 0.373 -2.663 -1.808 85 HA ILE 11 HA ILE 11 0.655 -5.578 -1.914 86 HB ILE 11 HB ILE 11 -1.255 -5.469 -0.213 87 HG12 ILE 11 2HG1 ILE 11 -1.590 -2.941 -0.895 88 HG13 ILE 11 3HG1 ILE 11 -1.878 -3.508 0.745 89 HG21 ILE 11 1HG2 ILE 11 0.990 -6.087 0.378 90 HG22 ILE 11 2HG2 ILE 11 1.525 -4.402 0.399 91 HG23 ILE 11 3HG2 ILE 11 0.351 -4.984 1.606 92 HD11 ILE 11 3HD1 ILE 11 -0.553 -1.326 0.533 93 HD12 ILE 11 1HD1 ILE 11 0.150 -2.573 1.581 94 HD13 ILE 11 2HD1 ILE 11 0.818 -2.300 -0.025 95 H VAL 12 H VAL 12 -0.057 -4.310 -4.351 96 HA VAL 12 HA VAL 12 -2.550 -5.760 -4.867 97 HB VAL 12 HB VAL 12 -3.628 -3.822 -4.522 98 HG11 VAL 12 1HG1 VAL 12 -1.883 -2.285 -3.989 99 HG12 VAL 12 2HG1 VAL 12 -1.314 -2.218 -5.671 100 HG13 VAL 12 3HG1 VAL 12 -2.893 -1.546 -5.230 101 HG21 VAL 12 3HG2 VAL 12 -2.958 -3.237 -7.407 102 HG22 VAL 12 1HG2 VAL 12 -3.945 -4.646 -6.921 103 HG23 VAL 12 2HG2 VAL 12 -4.480 -2.999 -6.545 104 H THR 13 H THR 13 -0.646 -3.524 -6.959 105 HA THR 13 HA THR 13 0.076 -3.919 -9.102 106 HB THR 13 HB THR 13 2.026 -3.894 -7.897 107 HG1 THR 13 1HG THR 13 2.135 -6.301 -9.352 108 HG21 THR 13 1HG2 THR 13 1.554 -5.341 -6.012 109 HG22 THR 13 2HG2 THR 13 1.596 -6.783 -7.044 110 HG23 THR 13 3HG2 THR 13 3.069 -5.819 -6.770 111 HA PRO 14 HA PRO 14 -2.311 -7.730 -10.007 112 HB2 PRO 14 2HB PRO 14 -3.902 -6.782 -12.019 113 HB3 PRO 14 3HB PRO 14 -4.230 -6.464 -10.289 114 HG2 PRO 14 2HG PRO 14 -2.813 -4.651 -12.267 115 HG3 PRO 14 3HG PRO 14 -4.139 -4.234 -11.133 116 HD2 PRO 14 2HD PRO 14 -1.516 -3.765 -10.544 117 HD3 PRO 14 3HD PRO 14 -2.688 -4.260 -9.282 118 H ARG 15 H ARG 15 -0.291 -8.613 -10.674 119 HA ARG 15 HA ARG 15 -0.105 -8.854 -13.634 120 HB2 ARG 15 2HB ARG 15 2.116 -8.167 -11.684 121 HB3 ARG 15 3HB ARG 15 2.466 -9.151 -13.119 122 HG2 ARG 15 2HG ARG 15 1.559 -7.454 -14.597 123 HG3 ARG 15 3HG ARG 15 1.064 -6.460 -13.216 124 HD2 ARG 15 2HD ARG 15 3.126 -5.525 -14.066 125 HD3 ARG 15 3HD ARG 15 3.439 -6.265 -12.503 126 HE ARG 15 HE ARG 15 4.787 -7.844 -13.463 127 HH11 ARG 15 2HH2 ARG 15 3.056 -6.153 -16.031 128 HH12 ARG 15 1HH2 ARG 15 4.074 -6.700 -17.315 129 HH21 ARG 15 1HH1 ARG 15 6.171 -8.615 -15.168 130 HH22 ARG 15 2HH1 ARG 15 5.879 -8.151 -16.803 131 H THR 16 H THR 16 -1.088 -10.870 -13.678 132 HA THR 16 HA THR 16 0.372 -13.030 -12.324 133 HB THR 16 HB THR 16 -1.897 -14.038 -11.860 134 HG1 THR 16 1HG THR 16 -3.366 -12.924 -12.905 135 HG21 THR 16 1HG2 THR 16 -0.507 -12.913 -10.087 136 HG22 THR 16 2HG2 THR 16 -1.429 -11.420 -10.383 137 HG23 THR 16 3HG2 THR 16 -2.256 -12.866 -9.780 138 HA PRO 17 HA PRO 17 -0.245 -14.714 -16.420 139 HB2 PRO 17 2HB PRO 17 0.021 -17.381 -16.002 140 HB3 PRO 17 3HB PRO 17 1.405 -16.264 -15.768 141 HG2 PRO 17 2HG PRO 17 -0.461 -17.388 -13.657 142 HG3 PRO 17 3HG PRO 17 1.330 -17.317 -13.625 143 HD2 PRO 17 2HD PRO 17 -0.294 -15.448 -12.410 144 HD3 PRO 17 3HD PRO 17 1.319 -15.039 -13.072 Start of MODEL 3 1 H1 GLU 1 H1 GLU 1 -9.077 8.379 7.544 2 H2 GLU 1 H2 GLU 1 -10.649 8.246 7.050 3 H3 GLU 1 H3 GLU 1 -9.885 6.956 7.699 4 HA GLU 1 HA GLU 1 -9.761 6.455 5.469 5 HB2 GLU 1 2HB GLU 1 -9.164 9.415 5.093 6 HB3 GLU 1 3HB GLU 1 -8.775 8.193 3.874 7 HG2 GLU 1 2HG GLU 1 -10.863 9.109 3.237 8 HG3 GLU 1 3HG GLU 1 -11.167 7.475 3.844 9 H ASN 2 H ASN 2 -8.190 5.171 6.591 10 HA ASN 2 HA ASN 2 -6.239 4.807 7.738 11 HB2 ASN 2 2HB ASN 2 -5.492 4.927 4.791 12 HB3 ASN 2 3HB ASN 2 -4.761 3.883 6.024 13 HD21 ASN 2 1HD2 ASN 2 -6.163 3.100 3.474 14 HD22 ASN 2 2HD2 ASN 2 -7.509 2.118 4.020 15 HA PRO 3 HA PRO 3 -4.144 8.884 7.611 16 HB2 PRO 3 2HB PRO 3 -3.596 9.229 10.287 17 HB3 PRO 3 3HB PRO 3 -5.212 9.512 9.570 18 HG2 PRO 3 2HG PRO 3 -4.201 6.998 10.940 19 HG3 PRO 3 3HG PRO 3 -5.722 7.893 11.262 20 HD2 PRO 3 2HD PRO 3 -5.665 5.708 9.646 21 HD3 PRO 3 3HD PRO 3 -6.709 7.111 9.252 22 H VAL 4 H VAL 4 -2.985 5.957 7.812 23 HA VAL 4 HA VAL 4 -0.134 6.801 7.952 24 HB VAL 4 HB VAL 4 0.217 4.379 8.609 25 HG11 VAL 4 1HG1 VAL 4 -0.362 4.789 10.983 26 HG12 VAL 4 2HG1 VAL 4 0.282 6.268 10.239 27 HG13 VAL 4 3HG1 VAL 4 -1.463 6.101 10.500 28 HG21 VAL 4 3HG2 VAL 4 -1.607 3.097 9.537 29 HG22 VAL 4 1HG2 VAL 4 -2.757 4.417 9.295 30 HG23 VAL 4 2HG2 VAL 4 -2.086 3.555 7.898 31 H VAL 5 H VAL 5 -2.634 5.565 5.948 32 HA VAL 5 HA VAL 5 -2.791 4.338 4.065 33 HB VAL 5 HB VAL 5 -0.436 6.214 3.726 34 HG11 VAL 5 1HG1 VAL 5 -1.649 4.519 1.522 35 HG12 VAL 5 2HG1 VAL 5 -0.698 6.001 1.248 36 HG13 VAL 5 3HG1 VAL 5 0.059 4.612 2.035 37 HG21 VAL 5 3HG2 VAL 5 -2.664 7.174 4.076 38 HG22 VAL 5 1HG2 VAL 5 -2.121 7.484 2.422 39 HG23 VAL 5 2HG2 VAL 5 -3.316 6.205 2.735 40 H HIS 6 H HIS 6 -0.950 3.146 6.254 41 HA HIS 6 HA HIS 6 0.552 1.544 6.491 42 HB2 HIS 6 2HB HIS 6 -1.095 0.376 4.206 43 HB3 HIS 6 3HB HIS 6 0.027 -0.526 5.182 44 HD1 HIS 6 1HD HIS 6 -3.171 -1.127 5.074 45 HD2 HIS 6 2HD HIS 6 -0.946 0.885 8.019 46 HE1 HIS 6 1HE HIS 6 -4.487 -1.335 7.257 47 H PHE 7 H PHE 7 1.482 3.718 4.945 48 HA PHE 7 HA PHE 7 3.079 4.417 3.553 49 HB2 PHE 7 2HB PHE 7 4.026 2.079 4.996 50 HB3 PHE 7 3HB PHE 7 4.839 2.227 3.471 51 HD1 PHE 7 2HD PHE 7 3.647 4.688 6.089 52 HD2 PHE 7 1HD PHE 7 6.935 3.279 3.677 53 HE1 PHE 7 2HE PHE 7 5.115 6.436 7.059 54 HE2 PHE 7 1HE PHE 7 8.399 5.021 4.662 55 HZ PHE 7 HZ PHE 7 7.491 6.602 6.352 56 H PHE 8 H PHE 8 1.026 2.341 2.399 57 HA PHE 8 HA PHE 8 0.562 1.165 0.533 58 HB2 PHE 8 2HB PHE 8 0.297 3.523 -0.185 59 HB3 PHE 8 3HB PHE 8 1.927 3.494 -0.842 60 HD1 PHE 8 1HD PHE 8 -1.515 2.102 -1.163 61 HD2 PHE 8 2HD PHE 8 2.380 2.396 -2.986 62 HE1 PHE 8 1HE PHE 8 -2.436 1.211 -3.291 63 HE2 PHE 8 2HE PHE 8 1.467 1.496 -5.092 64 HZ PHE 8 HZ PHE 8 -0.948 0.903 -5.262 65 H LYS 9 H LYS 9 2.120 -0.500 1.297 66 HA LYS 9 HA LYS 9 4.607 -0.690 -0.310 67 HB2 LYS 9 2HB LYS 9 3.328 -2.544 1.746 68 HB3 LYS 9 3HB LYS 9 4.690 -3.031 0.769 69 HG2 LYS 9 2HG LYS 9 5.919 -2.288 2.474 70 HG3 LYS 9 3HG LYS 9 5.785 -0.761 1.607 71 HD2 LYS 9 2HD LYS 9 5.377 -0.423 3.977 72 HD3 LYS 9 3HD LYS 9 3.878 -0.136 3.088 73 HE2 LYS 9 2HE LYS 9 4.170 -2.969 3.806 74 HE3 LYS 9 3HE LYS 9 4.365 -1.968 5.248 75 HZ1 LYS 9 3HZ LYS 9 2.045 -2.645 4.774 76 HZ2 LYS 9 1HZ LYS 9 2.258 -1.006 4.872 77 HZ3 LYS 9 2HZ LYS 9 2.073 -1.692 3.424 78 H ASN 10 H ASN 10 2.544 -0.409 -2.165 79 HA ASN 10 HA ASN 10 1.327 -1.348 -3.764 80 HB2 ASN 10 2HB ASN 10 4.081 -2.556 -4.067 81 HB3 ASN 10 3HB ASN 10 2.819 -2.509 -5.309 82 HD21 ASN 10 1HD2 ASN 10 4.234 -1.254 -6.657 83 HD22 ASN 10 2HD2 ASN 10 4.619 0.390 -6.144 84 H ILE 11 H ILE 11 0.235 -2.578 -1.840 85 HA ILE 11 HA ILE 11 0.668 -5.488 -1.950 86 HB ILE 11 HB ILE 11 -1.197 -5.498 -0.200 87 HG12 ILE 11 2HG1 ILE 11 -1.668 -2.975 -0.817 88 HG13 ILE 11 3HG1 ILE 11 -1.871 -3.584 0.822 89 HG21 ILE 11 1HG2 ILE 11 1.094 -6.028 0.290 90 HG22 ILE 11 2HG2 ILE 11 1.553 -4.323 0.327 91 HG23 ILE 11 3HG2 ILE 11 0.456 -4.984 1.570 92 HD11 ILE 11 3HD1 ILE 11 0.717 -2.213 -0.046 93 HD12 ILE 11 1HD1 ILE 11 -0.669 -1.351 0.649 94 HD13 ILE 11 2HD1 ILE 11 0.176 -2.596 1.587 95 H VAL 12 H VAL 12 -0.099 -4.336 -4.330 96 HA VAL 12 HA VAL 12 -2.719 -5.654 -4.741 97 HB VAL 12 HB VAL 12 -3.455 -3.524 -4.574 98 HG11 VAL 12 1HG1 VAL 12 -1.459 -2.248 -4.291 99 HG12 VAL 12 2HG1 VAL 12 -1.016 -2.448 -6.009 100 HG13 VAL 12 3HG1 VAL 12 -2.434 -1.491 -5.545 101 HG21 VAL 12 3HG2 VAL 12 -4.101 -4.519 -6.801 102 HG22 VAL 12 1HG2 VAL 12 -4.208 -2.752 -6.707 103 HG23 VAL 12 2HG2 VAL 12 -2.841 -3.505 -7.536 104 H THR 13 H THR 13 0.001 -4.258 -6.476 105 HA THR 13 HA THR 13 0.733 -4.616 -8.635 106 HB THR 13 HB THR 13 2.208 -6.467 -8.497 107 HG1 THR 13 1HG THR 13 2.070 -7.944 -6.763 108 HG21 THR 13 1HG2 THR 13 1.811 -5.475 -5.701 109 HG22 THR 13 2HG2 THR 13 3.349 -5.871 -6.476 110 HG23 THR 13 3HG2 THR 13 2.460 -4.412 -6.978 111 HA PRO 14 HA PRO 14 -2.805 -6.939 -10.330 112 HB2 PRO 14 2HB PRO 14 -3.422 -5.337 -12.459 113 HB3 PRO 14 3HB PRO 14 -3.926 -4.977 -10.778 114 HG2 PRO 14 2HG PRO 14 -1.578 -3.830 -12.305 115 HG3 PRO 14 3HG PRO 14 -2.760 -2.972 -11.269 116 HD2 PRO 14 2HD PRO 14 -0.261 -3.770 -10.412 117 HD3 PRO 14 3HD PRO 14 -1.662 -3.648 -9.311 118 H ARG 15 H ARG 15 -1.583 -8.714 -10.919 119 HA ARG 15 HA ARG 15 -0.721 -8.736 -13.745 120 HB2 ARG 15 2HB ARG 15 1.033 -9.125 -11.395 121 HB3 ARG 15 3HB ARG 15 0.932 -10.590 -12.371 122 HG2 ARG 15 2HG ARG 15 1.362 -9.078 -14.420 123 HG3 ARG 15 3HG ARG 15 1.880 -7.847 -13.252 124 HD2 ARG 15 2HD ARG 15 2.957 -10.695 -13.469 125 HD3 ARG 15 3HD ARG 15 3.740 -9.278 -14.186 126 HE ARG 15 HE ARG 15 3.576 -8.501 -11.626 127 HH11 ARG 15 2HH2 ARG 15 4.679 -11.567 -13.000 128 HH12 ARG 15 1HH2 ARG 15 5.893 -11.859 -11.809 129 HH21 ARG 15 1HH1 ARG 15 5.247 -8.844 -10.039 130 HH22 ARG 15 2HH1 ARG 15 6.220 -10.267 -10.091 131 H THR 16 H THR 16 -1.929 -10.312 -14.736 132 HA THR 16 HA THR 16 -2.507 -12.778 -13.243 133 HB THR 16 HB THR 16 -4.797 -12.762 -14.217 134 HG1 THR 16 1HG THR 16 -4.630 -11.499 -15.942 135 HG21 THR 16 1HG2 THR 16 -5.812 -11.120 -12.756 136 HG22 THR 16 2HG2 THR 16 -4.421 -11.843 -11.922 137 HG23 THR 16 3HG2 THR 16 -4.296 -10.213 -12.621 138 HA PRO 17 HA PRO 17 -1.677 -14.150 -17.543 139 HB2 PRO 17 2HB PRO 17 -3.003 -16.504 -17.673 140 HB3 PRO 17 3HB PRO 17 -1.528 -16.338 -16.664 141 HG2 PRO 17 2HG PRO 17 -4.422 -16.198 -15.771 142 HG3 PRO 17 3HG PRO 17 -3.077 -17.121 -15.027 143 HD2 PRO 17 2HD PRO 17 -3.913 -14.623 -14.174 144 HD3 PRO 17 3HD PRO 17 -2.238 -15.212 -13.970 Start of MODEL 4 1 H1 GLU 1 H1 GLU 1 -9.200 8.689 11.702 2 H2 GLU 1 H2 GLU 1 -10.789 8.837 11.207 3 H3 GLU 1 H3 GLU 1 -10.156 7.375 11.701 4 HA GLU 1 HA GLU 1 -10.242 7.274 9.385 5 HB2 GLU 1 2HB GLU 1 -10.020 10.002 9.431 6 HB3 GLU 1 3HB GLU 1 -8.354 9.555 9.040 7 HG2 GLU 1 2HG GLU 1 -9.721 7.833 7.393 8 HG3 GLU 1 3HG GLU 1 -10.905 9.140 7.491 9 H ASN 2 H ASN 2 -7.749 7.291 7.974 10 HA ASN 2 HA ASN 2 -6.070 5.874 10.011 11 HB2 ASN 2 2HB ASN 2 -6.617 4.998 7.150 12 HB3 ASN 2 3HB ASN 2 -5.553 4.201 8.313 13 HD21 ASN 2 1HD2 ASN 2 -7.415 2.621 7.134 14 HD22 ASN 2 2HD2 ASN 2 -8.709 2.291 8.275 15 HA PRO 3 HA PRO 3 -3.619 9.033 7.675 16 HB2 PRO 3 2HB PRO 3 -2.484 10.385 9.732 17 HB3 PRO 3 3HB PRO 3 -4.215 10.583 9.329 18 HG2 PRO 3 2HG PRO 3 -3.020 8.749 11.440 19 HG3 PRO 3 3HG PRO 3 -4.329 9.959 11.644 20 HD2 PRO 3 2HD PRO 3 -4.849 7.314 11.175 21 HD3 PRO 3 3HD PRO 3 -5.882 8.616 10.506 22 H VAL 4 H VAL 4 -2.846 6.651 7.406 23 HA VAL 4 HA VAL 4 0.008 6.455 7.999 24 HB VAL 4 HB VAL 4 -0.337 4.021 8.499 25 HG11 VAL 4 1HG1 VAL 4 -1.524 5.907 10.573 26 HG12 VAL 4 2HG1 VAL 4 -0.745 4.345 10.879 27 HG13 VAL 4 3HG1 VAL 4 0.209 5.702 10.254 28 HG21 VAL 4 3HG2 VAL 4 -3.219 4.793 9.085 29 HG22 VAL 4 1HG2 VAL 4 -2.685 3.697 7.787 30 HG23 VAL 4 2HG2 VAL 4 -2.444 3.252 9.473 31 H VAL 5 H VAL 5 -2.909 5.235 6.123 32 HA VAL 5 HA VAL 5 -3.056 4.276 4.113 33 HB VAL 5 HB VAL 5 -0.779 6.249 3.811 34 HG11 VAL 5 1HG1 VAL 5 -0.928 6.063 1.348 35 HG12 VAL 5 2HG1 VAL 5 -0.145 4.687 2.135 36 HG13 VAL 5 3HG1 VAL 5 -1.825 4.537 1.547 37 HG21 VAL 5 3HG2 VAL 5 -2.449 7.511 2.606 38 HG22 VAL 5 1HG2 VAL 5 -3.571 6.132 2.620 39 HG23 VAL 5 2HG2 VAL 5 -3.156 6.964 4.135 40 H HIS 6 H HIS 6 -1.202 3.079 6.250 41 HA HIS 6 HA HIS 6 0.283 1.456 6.477 42 HB2 HIS 6 2HB HIS 6 -1.179 0.325 4.056 43 HB3 HIS 6 3HB HIS 6 -0.218 -0.583 5.187 44 HD1 HIS 6 1HD HIS 6 -3.537 -0.751 4.586 45 HD2 HIS 6 2HD HIS 6 -1.380 0.651 7.907 46 HE1 HIS 6 1HE HIS 6 -5.108 -0.918 6.600 47 H PHE 7 H PHE 7 1.242 3.702 4.891 48 HA PHE 7 HA PHE 7 2.833 4.375 3.501 49 HB2 PHE 7 2HB PHE 7 3.834 1.999 4.898 50 HB3 PHE 7 3HB PHE 7 4.633 2.273 3.383 51 HD1 PHE 7 2HD PHE 7 3.893 3.734 6.702 52 HD2 PHE 7 1HD PHE 7 6.042 4.225 3.005 53 HE1 PHE 7 2HE PHE 7 5.256 5.538 7.739 54 HE2 PHE 7 1HE PHE 7 7.402 6.040 4.039 55 HZ PHE 7 HZ PHE 7 7.011 6.689 6.407 56 H PHE 8 H PHE 8 0.774 2.248 2.414 57 HA PHE 8 HA PHE 8 0.306 1.030 0.576 58 HB2 PHE 8 2HB PHE 8 -0.036 3.443 -0.041 59 HB3 PHE 8 3HB PHE 8 1.515 3.409 -0.864 60 HD1 PHE 8 2HD PHE 8 -1.852 1.777 -0.714 61 HD2 PHE 8 1HD PHE 8 1.629 2.572 -3.128 62 HE1 PHE 8 2HE PHE 8 -3.038 0.904 -2.712 63 HE2 PHE 8 1HE PHE 8 0.434 1.726 -5.128 64 HZ PHE 8 HZ PHE 8 -1.905 0.895 -4.927 65 H LYS 9 H LYS 9 2.065 -0.538 1.292 66 HA LYS 9 HA LYS 9 4.498 -0.481 -0.354 67 HB2 LYS 9 2HB LYS 9 3.435 -2.496 1.650 68 HB3 LYS 9 3HB LYS 9 4.844 -2.807 0.660 69 HG2 LYS 9 2HG LYS 9 5.968 -1.993 2.422 70 HG3 LYS 9 3HG LYS 9 5.719 -0.483 1.540 71 HD2 LYS 9 2HD LYS 9 5.158 -0.073 3.841 72 HD3 LYS 9 3HD LYS 9 3.638 -0.146 2.933 73 HE2 LYS 9 2HE LYS 9 3.746 -2.734 3.585 74 HE3 LYS 9 3HE LYS 9 4.874 -2.179 4.827 75 HZ1 LYS 9 3HZ LYS 9 3.127 -0.661 5.569 76 HZ2 LYS 9 1HZ LYS 9 2.127 -1.205 4.416 77 HZ3 LYS 9 2HZ LYS 9 2.597 -2.233 5.628 78 H ASN 10 H ASN 10 2.473 -0.395 -2.256 79 HA ASN 10 HA ASN 10 1.378 -1.407 -3.888 80 HB2 ASN 10 2HB ASN 10 4.204 -2.438 -4.086 81 HB3 ASN 10 3HB ASN 10 2.982 -2.511 -5.369 82 HD21 ASN 10 1HD2 ASN 10 4.494 -1.208 -6.605 83 HD22 ASN 10 2HD2 ASN 10 4.629 0.499 -6.177 84 H ILE 11 H ILE 11 0.390 -2.674 -1.878 85 HA ILE 11 HA ILE 11 0.842 -5.571 -2.042 86 HB ILE 11 HB ILE 11 -1.008 -5.629 -0.285 87 HG12 ILE 11 2HG1 ILE 11 -1.542 -3.116 -0.896 88 HG13 ILE 11 3HG1 ILE 11 -1.744 -3.740 0.737 89 HG21 ILE 11 1HG2 ILE 11 1.715 -4.396 0.257 90 HG22 ILE 11 2HG2 ILE 11 0.626 -5.074 1.495 91 HG23 ILE 11 3HG2 ILE 11 1.284 -6.109 0.220 92 HD11 ILE 11 3HD1 ILE 11 0.241 -2.686 1.538 93 HD12 ILE 11 1HD1 ILE 11 0.832 -2.330 -0.083 94 HD13 ILE 11 2HD1 ILE 11 -0.584 -1.467 0.548 95 H VAL 12 H VAL 12 0.050 -4.439 -4.418 96 HA VAL 12 HA VAL 12 -2.573 -5.752 -4.811 97 HB VAL 12 HB VAL 12 -3.330 -3.639 -4.725 98 HG11 VAL 12 1HG1 VAL 12 -2.283 -1.603 -5.661 99 HG12 VAL 12 2HG1 VAL 12 -1.360 -2.345 -4.359 100 HG13 VAL 12 3HG1 VAL 12 -0.836 -2.548 -6.054 101 HG21 VAL 12 3HG2 VAL 12 -3.861 -4.654 -6.979 102 HG22 VAL 12 1HG2 VAL 12 -4.004 -2.889 -6.881 103 HG23 VAL 12 2HG2 VAL 12 -2.591 -3.610 -7.656 104 H THR 13 H THR 13 0.116 -4.320 -6.642 105 HA THR 13 HA THR 13 0.871 -4.761 -8.747 106 HB THR 13 HB THR 13 2.312 -6.609 -8.610 107 HG1 THR 13 1HG THR 13 0.653 -8.078 -7.658 108 HG21 THR 13 1HG2 THR 13 3.462 -6.104 -6.583 109 HG22 THR 13 2HG2 THR 13 2.600 -4.610 -7.023 110 HG23 THR 13 3HG2 THR 13 1.947 -5.703 -5.769 111 HA PRO 14 HA PRO 14 -2.690 -7.045 -10.476 112 HB2 PRO 14 2HB PRO 14 -3.306 -5.289 -12.519 113 HB3 PRO 14 3HB PRO 14 -3.885 -5.122 -10.837 114 HG2 PRO 14 2HG PRO 14 -1.705 -3.594 -12.213 115 HG3 PRO 14 3HG PRO 14 -2.816 -3.070 -10.922 116 HD2 PRO 14 2HD PRO 14 -0.133 -3.973 -10.656 117 HD3 PRO 14 3HD PRO 14 -1.292 -3.720 -9.321 118 H ARG 15 H ARG 15 -3.009 -7.869 -12.752 119 HA ARG 15 HA ARG 15 -0.387 -8.891 -13.635 120 HB2 ARG 15 2HB ARG 15 -3.164 -9.632 -14.667 121 HB3 ARG 15 3HB ARG 15 -1.646 -10.515 -14.913 122 HG2 ARG 15 2HG ARG 15 -1.534 -10.704 -12.340 123 HG3 ARG 15 3HG ARG 15 -3.223 -10.170 -12.335 124 HD2 ARG 15 2HD ARG 15 -2.095 -12.624 -13.748 125 HD3 ARG 15 3HD ARG 15 -3.056 -12.618 -12.256 126 HE ARG 15 HE ARG 15 -4.497 -11.297 -14.330 127 HH11 ARG 15 2HH2 ARG 15 -3.445 -14.515 -13.361 128 HH12 ARG 15 1HH2 ARG 15 -4.739 -15.365 -14.125 129 HH21 ARG 15 1HH1 ARG 15 -6.261 -12.402 -15.389 130 HH22 ARG 15 2HH1 ARG 15 -6.379 -14.121 -15.310 131 H THR 16 H THR 16 0.055 -6.517 -14.325 132 HA THR 16 HA THR 16 -0.583 -6.143 -17.179 133 HB THR 16 HB THR 16 -1.206 -3.729 -16.489 134 HG1 THR 16 1HG THR 16 -0.467 -4.101 -14.302 135 HG21 THR 16 1HG2 THR 16 -3.183 -5.837 -15.522 136 HG22 THR 16 2HG2 THR 16 -3.535 -4.216 -16.141 137 HG23 THR 16 3HG2 THR 16 -2.902 -5.460 -17.239 138 HA PRO 17 HA PRO 17 3.603 -4.615 -16.756 139 HB2 PRO 17 2HB PRO 17 3.938 -3.280 -19.089 140 HB3 PRO 17 3HB PRO 17 3.683 -5.056 -19.072 141 HG2 PRO 17 2HG PRO 17 1.619 -2.882 -19.552 142 HG3 PRO 17 3HG PRO 17 1.910 -4.362 -20.523 143 HD2 PRO 17 2HD PRO 17 -0.024 -4.183 -18.563 144 HD3 PRO 17 3HD PRO 17 0.820 -5.717 -18.949 Start of MODEL 5 1 H1 GLU 1 H1 GLU 1 -9.786 4.728 9.939 2 H2 GLU 1 H2 GLU 1 -11.247 5.042 9.288 3 H3 GLU 1 H3 GLU 1 -10.513 3.551 9.061 4 HA GLU 1 HA GLU 1 -10.133 4.678 7.052 5 HB2 GLU 1 2HB GLU 1 -9.158 6.947 7.026 6 HB3 GLU 1 3HB GLU 1 -10.769 6.913 7.722 7 HG2 GLU 1 2HG GLU 1 -8.556 6.511 9.659 8 HG3 GLU 1 3HG GLU 1 -8.585 8.111 8.897 9 H ASN 2 H ASN 2 -7.686 5.710 6.397 10 HA ASN 2 HA ASN 2 -5.722 4.172 7.980 11 HB2 ASN 2 2HB ASN 2 -4.627 3.842 5.620 12 HB3 ASN 2 3HB ASN 2 -5.864 2.765 6.201 13 HD21 ASN 2 1HD2 ASN 2 -6.454 2.150 3.961 14 HD22 ASN 2 2HD2 ASN 2 -7.330 3.314 2.980 15 HA PRO 3 HA PRO 3 -4.510 8.561 7.338 16 HB2 PRO 3 2HB PRO 3 -4.017 9.282 9.924 17 HB3 PRO 3 3HB PRO 3 -5.682 9.153 9.281 18 HG2 PRO 3 2HG PRO 3 -4.151 7.118 10.921 19 HG3 PRO 3 3HG PRO 3 -5.850 7.662 11.114 20 HD2 PRO 3 2HD PRO 3 -5.071 5.362 9.753 21 HD3 PRO 3 3HD PRO 3 -6.575 6.249 9.418 22 H VAL 4 H VAL 4 -3.032 5.805 7.670 23 HA VAL 4 HA VAL 4 -0.290 6.948 7.868 24 HB VAL 4 HB VAL 4 0.227 4.536 8.542 25 HG11 VAL 4 1HG1 VAL 4 -1.499 6.241 10.407 26 HG12 VAL 4 2HG1 VAL 4 -0.366 4.971 10.924 27 HG13 VAL 4 3HG1 VAL 4 0.242 6.442 10.139 28 HG21 VAL 4 3HG2 VAL 4 -2.053 3.597 7.884 29 HG22 VAL 4 1HG2 VAL 4 -1.502 3.174 9.512 30 HG23 VAL 4 2HG2 VAL 4 -2.724 4.430 9.300 31 H VAL 5 H VAL 5 -2.622 5.612 5.794 32 HA VAL 5 HA VAL 5 -2.657 4.368 3.912 33 HB VAL 5 HB VAL 5 -0.285 6.245 3.709 34 HG11 VAL 5 1HG1 VAL 5 0.286 4.630 2.054 35 HG12 VAL 5 2HG1 VAL 5 -1.389 4.560 1.441 36 HG13 VAL 5 3HG1 VAL 5 -0.402 6.029 1.225 37 HG21 VAL 5 3HG2 VAL 5 -2.502 7.235 3.949 38 HG22 VAL 5 1HG2 VAL 5 -1.894 7.522 2.312 39 HG23 VAL 5 2HG2 VAL 5 -3.116 6.263 2.595 40 H HIS 6 H HIS 6 -0.910 3.236 6.231 41 HA HIS 6 HA HIS 6 0.606 1.665 6.571 42 HB2 HIS 6 2HB HIS 6 -0.981 0.412 4.286 43 HB3 HIS 6 3HB HIS 6 0.129 -0.452 5.311 44 HD1 HIS 6 1HD HIS 6 -3.017 -1.155 5.189 45 HD2 HIS 6 2HD HIS 6 -0.926 1.074 8.072 46 HE1 HIS 6 1HE HIS 6 -4.367 -1.311 7.356 47 H PHE 7 H PHE 7 1.597 3.782 4.961 48 HA PHE 7 HA PHE 7 3.286 4.380 3.616 49 HB2 PHE 7 2HB PHE 7 4.103 2.018 5.117 50 HB3 PHE 7 3HB PHE 7 4.952 2.127 3.613 51 HD1 PHE 7 2HD PHE 7 3.832 4.545 6.294 52 HD2 PHE 7 1HD PHE 7 7.047 3.184 3.762 53 HE1 PHE 7 2HE PHE 7 5.351 6.220 7.316 54 HE2 PHE 7 1HE PHE 7 8.563 4.855 4.795 55 HZ PHE 7 HZ PHE 7 7.719 6.373 6.573 56 H PHE 8 H PHE 8 1.172 2.323 2.466 57 HA PHE 8 HA PHE 8 0.689 1.157 0.608 58 HB2 PHE 8 2HB PHE 8 0.526 3.525 -0.104 59 HB3 PHE 8 3HB PHE 8 2.151 3.427 -0.765 60 HD1 PHE 8 2HD PHE 8 -1.357 2.233 -1.090 61 HD2 PHE 8 1HD PHE 8 2.558 2.256 -2.893 62 HE1 PHE 8 2HE PHE 8 -2.329 1.426 -3.228 63 HE2 PHE 8 1HE PHE 8 1.597 1.429 -5.005 64 HZ PHE 8 HZ PHE 8 -0.856 1.019 -5.192 65 H LYS 9 H LYS 9 2.161 -0.585 1.358 66 HA LYS 9 HA LYS 9 4.656 -0.851 -0.232 67 HB2 LYS 9 2HB LYS 9 3.319 -2.709 1.783 68 HB3 LYS 9 3HB LYS 9 4.710 -3.166 0.834 69 HG2 LYS 9 2HG LYS 9 5.852 -2.452 2.627 70 HG3 LYS 9 3HG LYS 9 5.791 -0.938 1.728 71 HD2 LYS 9 2HD LYS 9 5.284 -0.517 4.041 72 HD3 LYS 9 3HD LYS 9 3.814 -0.261 3.106 73 HE2 LYS 9 2HE LYS 9 4.187 -3.058 4.058 74 HE3 LYS 9 3HE LYS 9 4.134 -1.884 5.380 75 HZ1 LYS 9 3HZ LYS 9 1.958 -2.710 4.900 76 HZ2 LYS 9 1HZ LYS 9 2.038 -1.108 4.532 77 HZ3 LYS 9 2HZ LYS 9 2.047 -2.222 3.331 78 H ASN 10 H ASN 10 2.676 -0.516 -2.122 79 HA ASN 10 HA ASN 10 1.413 -1.435 -3.728 80 HB2 ASN 10 2HB ASN 10 4.146 -2.699 -4.008 81 HB3 ASN 10 3HB ASN 10 2.890 -2.664 -5.256 82 HD21 ASN 10 1HD2 ASN 10 4.305 -1.447 -6.622 83 HD22 ASN 10 2HD2 ASN 10 4.710 0.201 -6.144 84 H ILE 11 H ILE 11 0.322 -2.625 -1.780 85 HA ILE 11 HA ILE 11 0.566 -5.541 -1.903 86 HB ILE 11 HB ILE 11 -1.333 -5.426 -0.190 87 HG12 ILE 11 2HG1 ILE 11 -1.635 -2.881 -0.841 88 HG13 ILE 11 3HG1 ILE 11 -1.922 -3.467 0.792 89 HG21 ILE 11 1HG2 ILE 11 1.465 -4.395 0.384 90 HG22 ILE 11 2HG2 ILE 11 0.306 -4.974 1.611 91 HG23 ILE 11 3HG2 ILE 11 0.914 -6.073 0.363 92 HD11 ILE 11 3HD1 ILE 11 0.161 -2.598 1.616 93 HD12 ILE 11 1HD1 ILE 11 0.772 -2.262 -0.001 94 HD13 ILE 11 2HD1 ILE 11 -0.578 -1.311 0.645 95 H VAL 12 H VAL 12 -0.150 -4.236 -4.316 96 HA VAL 12 HA VAL 12 -2.659 -5.663 -4.849 97 HB VAL 12 HB VAL 12 -3.711 -3.706 -4.519 98 HG11 VAL 12 1HG1 VAL 12 -1.310 -2.168 -5.573 99 HG12 VAL 12 2HG1 VAL 12 -2.886 -1.438 -5.219 100 HG13 VAL 12 3HG1 VAL 12 -1.970 -2.208 -3.924 101 HG21 VAL 12 3HG2 VAL 12 -2.982 -3.075 -7.377 102 HG22 VAL 12 1HG2 VAL 12 -3.980 -4.495 -6.947 103 HG23 VAL 12 2HG2 VAL 12 -4.518 -2.859 -6.537 104 H THR 13 H THR 13 -0.739 -3.447 -6.935 105 HA THR 13 HA THR 13 0.026 -3.851 -9.059 106 HB THR 13 HB THR 13 1.937 -3.820 -7.766 107 HG1 THR 13 1HG THR 13 2.124 -6.172 -9.299 108 HG21 THR 13 1HG2 THR 13 1.558 -6.754 -7.047 109 HG22 THR 13 2HG2 THR 13 2.981 -5.752 -6.675 110 HG23 THR 13 3HG2 THR 13 1.419 -5.366 -5.957 111 HA PRO 14 HA PRO 14 -2.367 -7.678 -9.897 112 HB2 PRO 14 2HB PRO 14 -4.030 -6.741 -11.861 113 HB3 PRO 14 3HB PRO 14 -4.289 -6.415 -10.122 114 HG2 PRO 14 2HG PRO 14 -2.973 -4.608 -12.169 115 HG3 PRO 14 3HG PRO 14 -4.233 -4.192 -10.962 116 HD2 PRO 14 2HD PRO 14 -1.567 -3.733 -10.541 117 HD3 PRO 14 3HD PRO 14 -2.678 -4.173 -9.208 118 H ARG 15 H ARG 15 -0.268 -8.449 -10.604 119 HA ARG 15 HA ARG 15 -0.157 -8.870 -13.538 120 HB2 ARG 15 2HB ARG 15 1.924 -7.470 -11.848 121 HB3 ARG 15 3HB ARG 15 2.472 -8.557 -13.126 122 HG2 ARG 15 2HG ARG 15 1.137 -7.327 -14.801 123 HG3 ARG 15 3HG ARG 15 0.626 -6.183 -13.546 124 HD2 ARG 15 2HD ARG 15 2.474 -5.253 -14.818 125 HD3 ARG 15 3HD ARG 15 2.972 -5.550 -13.139 126 HE ARG 15 HE ARG 15 3.645 -7.839 -14.615 127 HH11 ARG 15 2HH2 ARG 15 4.538 -4.438 -14.544 128 HH12 ARG 15 1HH2 ARG 15 6.153 -4.665 -15.119 129 HH21 ARG 15 1HH1 ARG 15 5.817 -8.206 -15.355 130 HH22 ARG 15 2HH1 ARG 15 6.892 -6.878 -15.590 131 H THR 16 H THR 16 -1.193 -10.849 -12.266 132 HA THR 16 HA THR 16 0.890 -12.825 -12.422 133 HB THR 16 HB THR 16 1.050 -12.150 -10.037 134 HG1 THR 16 1HG THR 16 -0.157 -14.702 -10.210 135 HG21 THR 16 1HG2 THR 16 -1.792 -13.182 -9.790 136 HG22 THR 16 2HG2 THR 16 -0.736 -12.652 -8.466 137 HG23 THR 16 3HG2 THR 16 -1.311 -11.468 -9.662 138 HA PRO 17 HA PRO 17 -3.013 -14.990 -13.498 139 HB2 PRO 17 2HB PRO 17 -2.071 -17.520 -13.728 140 HB3 PRO 17 3HB PRO 17 -1.671 -16.280 -14.961 141 HG2 PRO 17 2HG PRO 17 0.040 -17.274 -12.674 142 HG3 PRO 17 3HG PRO 17 0.524 -16.915 -14.362 143 HD2 PRO 17 2HD PRO 17 0.776 -15.177 -12.159 144 HD3 PRO 17 3HD PRO 17 0.790 -14.656 -13.871 Start of MODEL 6 1 H1 GLU 1 H1 GLU 1 -9.788 7.512 8.400 2 H2 GLU 1 H2 GLU 1 -11.166 7.636 7.469 3 H3 GLU 1 H3 GLU 1 -10.530 6.152 7.860 4 HA GLU 1 HA GLU 1 -9.723 6.401 5.720 5 HB2 GLU 1 2HB GLU 1 -9.541 9.311 6.567 6 HB3 GLU 1 3HB GLU 1 -8.610 8.696 5.181 7 HG2 GLU 1 2HG GLU 1 -10.635 7.903 4.090 8 HG3 GLU 1 3HG GLU 1 -11.622 8.357 5.489 9 H ASN 2 H ASN 2 -7.736 5.378 5.651 10 HA ASN 2 HA ASN 2 -6.408 4.983 8.056 11 HB2 ASN 2 2HB ASN 2 -5.376 4.549 5.220 12 HB3 ASN 2 3HB ASN 2 -4.704 3.816 6.683 13 HD21 ASN 2 1HD2 ASN 2 -5.879 2.417 4.307 14 HD22 ASN 2 2HD2 ASN 2 -7.229 1.520 4.979 15 HA PRO 3 HA PRO 3 -4.192 8.913 7.676 16 HB2 PRO 3 2HB PRO 3 -3.429 9.355 10.263 17 HB3 PRO 3 3HB PRO 3 -5.137 9.474 9.738 18 HG2 PRO 3 2HG PRO 3 -3.758 7.059 10.978 19 HG3 PRO 3 3HG PRO 3 -5.270 7.860 11.519 20 HD2 PRO 3 2HD PRO 3 -5.389 5.689 9.885 21 HD3 PRO 3 3HD PRO 3 -6.469 7.065 9.694 22 H VAL 4 H VAL 4 -2.949 6.011 7.857 23 HA VAL 4 HA VAL 4 -0.101 6.881 7.880 24 HB VAL 4 HB VAL 4 0.384 4.661 8.746 25 HG11 VAL 4 1HG1 VAL 4 -1.722 6.038 10.474 26 HG12 VAL 4 2HG1 VAL 4 -0.352 5.067 11.042 27 HG13 VAL 4 3HG1 VAL 4 -0.066 6.641 10.270 28 HG21 VAL 4 3HG2 VAL 4 -1.533 3.343 9.828 29 HG22 VAL 4 1HG2 VAL 4 -2.626 4.223 8.754 30 HG23 VAL 4 2HG2 VAL 4 -1.342 3.191 8.092 31 H VAL 5 H VAL 5 -2.581 5.576 5.997 32 HA VAL 5 HA VAL 5 -2.738 4.367 4.068 33 HB VAL 5 HB VAL 5 -0.395 6.244 3.783 34 HG11 VAL 5 1HG1 VAL 5 0.197 4.610 2.132 35 HG12 VAL 5 2HG1 VAL 5 -1.477 4.544 1.514 36 HG13 VAL 5 3HG1 VAL 5 -0.495 6.015 1.315 37 HG21 VAL 5 3HG2 VAL 5 -3.196 6.168 2.589 38 HG22 VAL 5 1HG2 VAL 5 -2.710 7.103 4.021 39 HG23 VAL 5 2HG2 VAL 5 -2.024 7.493 2.436 40 H HIS 6 H HIS 6 -0.943 3.130 6.245 41 HA HIS 6 HA HIS 6 0.500 1.458 6.489 42 HB2 HIS 6 2HB HIS 6 -1.133 0.342 4.169 43 HB3 HIS 6 3HB HIS 6 -0.063 -0.580 5.178 44 HD1 HIS 6 1HD HIS 6 -3.323 -1.009 4.956 45 HD2 HIS 6 2HD HIS 6 -1.046 0.773 8.005 46 HE1 HIS 6 1HE HIS 6 -4.708 -1.180 7.101 47 H PHE 7 H PHE 7 1.486 3.623 4.961 48 HA PHE 7 HA PHE 7 3.013 4.310 3.508 49 HB2 PHE 7 2HB PHE 7 3.998 1.933 4.876 50 HB3 PHE 7 3HB PHE 7 4.777 2.146 3.334 51 HD1 PHE 7 2HD PHE 7 5.868 4.326 2.756 52 HD2 PHE 7 1HD PHE 7 4.419 3.466 6.705 53 HE1 PHE 7 2HE PHE 7 7.322 6.143 3.675 54 HE2 PHE 7 1HE PHE 7 5.914 5.240 7.647 55 HZ PHE 7 HZ PHE 7 7.358 6.575 6.125 56 H PHE 8 H PHE 8 0.932 2.201 2.385 57 HA PHE 8 HA PHE 8 0.450 1.047 0.516 58 HB2 PHE 8 2HB PHE 8 0.173 3.451 -0.127 59 HB3 PHE 8 3HB PHE 8 1.754 3.392 -0.894 60 HD1 PHE 8 1HD PHE 8 -1.698 1.973 -0.919 61 HD2 PHE 8 2HD PHE 8 2.005 2.360 -3.094 62 HE1 PHE 8 1HE PHE 8 -2.791 1.053 -2.951 63 HE2 PHE 8 2HE PHE 8 0.917 1.448 -5.113 64 HZ PHE 8 HZ PHE 8 -1.488 0.794 -5.056 65 H LYS 9 H LYS 9 2.147 -0.544 1.305 66 HA LYS 9 HA LYS 9 4.596 -0.633 -0.353 67 HB2 LYS 9 2HB LYS 9 3.443 -2.678 1.599 68 HB3 LYS 9 3HB LYS 9 4.898 -2.898 0.676 69 HG2 LYS 9 2HG LYS 9 5.815 -2.236 2.623 70 HG3 LYS 9 3HG LYS 9 5.791 -0.739 1.699 71 HD2 LYS 9 2HD LYS 9 5.170 -0.250 3.924 72 HD3 LYS 9 3HD LYS 9 3.723 -0.071 2.950 73 HE2 LYS 9 2HE LYS 9 4.344 -2.689 4.389 74 HE3 LYS 9 3HE LYS 9 3.727 -1.309 5.305 75 HZ1 LYS 9 3HZ LYS 9 1.815 -1.273 3.850 76 HZ2 LYS 9 1HZ LYS 9 2.314 -2.662 3.112 77 HZ3 LYS 9 2HZ LYS 9 1.931 -2.665 4.705 78 H ASN 10 H ASN 10 2.625 -0.473 -2.274 79 HA ASN 10 HA ASN 10 1.389 -1.483 -3.826 80 HB2 ASN 10 2HB ASN 10 4.179 -2.576 -4.080 81 HB3 ASN 10 3HB ASN 10 2.903 -2.779 -5.301 82 HD21 ASN 10 1HD2 ASN 10 4.512 -1.581 -6.603 83 HD22 ASN 10 2HD2 ASN 10 4.472 0.172 -6.419 84 H ILE 11 H ILE 11 0.359 -2.610 -1.817 85 HA ILE 11 HA ILE 11 0.577 -5.537 -1.923 86 HB ILE 11 HB ILE 11 -1.255 -5.405 -0.148 87 HG12 ILE 11 2HG1 ILE 11 -1.555 -2.856 -0.770 88 HG13 ILE 11 3HG1 ILE 11 -1.783 -3.445 0.872 89 HG21 ILE 11 1HG2 ILE 11 0.442 -5.007 1.602 90 HG22 ILE 11 2HG2 ILE 11 1.012 -6.079 0.316 91 HG23 ILE 11 3HG2 ILE 11 1.571 -4.403 0.360 92 HD11 ILE 11 3HD1 ILE 11 -0.432 -1.306 0.696 93 HD12 ILE 11 1HD1 ILE 11 0.356 -2.608 1.604 94 HD13 ILE 11 2HD1 ILE 11 0.874 -2.250 -0.041 95 H VAL 12 H VAL 12 -0.167 -4.270 -4.319 96 HA VAL 12 HA VAL 12 -2.693 -5.679 -4.775 97 HB VAL 12 HB VAL 12 -3.735 -3.707 -4.471 98 HG11 VAL 12 1HG1 VAL 12 -1.427 -2.148 -5.697 99 HG12 VAL 12 2HG1 VAL 12 -2.985 -1.466 -5.216 100 HG13 VAL 12 3HG1 VAL 12 -1.942 -2.192 -3.996 101 HG21 VAL 12 3HG2 VAL 12 -4.558 -2.904 -6.534 102 HG22 VAL 12 1HG2 VAL 12 -3.054 -3.261 -7.387 103 HG23 VAL 12 2HG2 VAL 12 -4.103 -4.591 -6.828 104 H THR 13 H THR 13 -0.694 -3.505 -6.827 105 HA THR 13 HA THR 13 0.127 -3.910 -8.935 106 HB THR 13 HB THR 13 1.913 -3.869 -7.434 107 HG1 THR 13 1HG THR 13 2.422 -6.126 -9.013 108 HG21 THR 13 1HG2 THR 13 1.303 -5.614 -5.801 109 HG22 THR 13 2HG2 THR 13 1.685 -6.874 -6.978 110 HG23 THR 13 3HG2 THR 13 2.959 -5.787 -6.384 111 HA PRO 14 HA PRO 14 -2.026 -7.817 -10.047 112 HB2 PRO 14 2HB PRO 14 -3.744 -6.906 -11.927 113 HB3 PRO 14 3HB PRO 14 -4.003 -6.571 -10.190 114 HG2 PRO 14 2HG PRO 14 -2.685 -4.747 -12.237 115 HG3 PRO 14 3HG PRO 14 -4.023 -4.352 -11.111 116 HD2 PRO 14 2HD PRO 14 -1.405 -3.807 -10.525 117 HD3 PRO 14 3HD PRO 14 -2.573 -4.297 -9.259 118 H ARG 15 H ARG 15 0.403 -7.938 -10.764 119 HA ARG 15 HA ARG 15 1.849 -8.739 -12.254 120 HB2 ARG 15 2HB ARG 15 -0.470 -9.821 -13.095 121 HB3 ARG 15 3HB ARG 15 -0.078 -8.871 -14.537 122 HG2 ARG 15 2HG ARG 15 2.195 -9.976 -14.574 123 HG3 ARG 15 3HG ARG 15 1.738 -10.883 -13.123 124 HD2 ARG 15 2HD ARG 15 1.382 -12.350 -14.949 125 HD3 ARG 15 3HD ARG 15 -0.227 -11.814 -14.419 126 HE ARG 15 HE ARG 15 0.708 -10.059 -16.438 127 HH11 ARG 15 2HH2 ARG 15 -0.380 -13.385 -16.044 128 HH12 ARG 15 1HH2 ARG 15 -0.871 -13.616 -17.686 129 HH21 ARG 15 1HH1 ARG 15 0.068 -10.319 -18.667 130 HH22 ARG 15 2HH1 ARG 15 -0.609 -11.808 -19.218 131 H THR 16 H THR 16 0.673 -5.767 -12.417 132 HA THR 16 HA THR 16 1.278 -3.837 -13.176 133 HB THR 16 HB THR 16 3.597 -3.443 -13.370 134 HG1 THR 16 1HG THR 16 4.239 -4.926 -14.892 135 HG21 THR 16 1HG2 THR 16 2.778 -4.185 -11.182 136 HG22 THR 16 2HG2 THR 16 3.200 -5.868 -11.570 137 HG23 THR 16 3HG2 THR 16 4.472 -4.638 -11.449 138 HA PRO 17 HA PRO 17 1.312 -3.588 -17.709 139 HB2 PRO 17 2HB PRO 17 2.229 -1.098 -18.196 140 HB3 PRO 17 3HB PRO 17 0.618 -1.339 -17.442 141 HG2 PRO 17 2HG PRO 17 3.243 -0.695 -16.067 142 HG3 PRO 17 3HG PRO 17 1.648 0.083 -15.822 143 HD2 PRO 17 2HD PRO 17 2.647 -1.936 -14.234 144 HD3 PRO 17 3HD PRO 17 0.899 -1.681 -14.480 Start of MODEL 7 1 H1 GLU 1 H1 GLU 1 -9.570 7.408 9.268 2 H2 GLU 1 H2 GLU 1 -11.096 7.251 8.625 3 H3 GLU 1 H3 GLU 1 -10.214 5.919 8.980 4 HA GLU 1 HA GLU 1 -9.866 6.032 6.713 5 HB2 GLU 1 2HB GLU 1 -9.642 9.033 7.215 6 HB3 GLU 1 3HB GLU 1 -8.987 8.284 5.755 7 HG2 GLU 1 2HG GLU 1 -11.329 9.261 5.515 8 HG3 GLU 1 3HG GLU 1 -11.130 7.571 4.996 9 H ASN 2 H ASN 2 -7.862 5.084 6.435 10 HA ASN 2 HA ASN 2 -6.097 4.929 8.572 11 HB2 ASN 2 2HB ASN 2 -4.515 3.933 6.871 12 HB3 ASN 2 3HB ASN 2 -6.061 3.158 7.078 13 HD21 ASN 2 1HD2 ASN 2 -4.490 2.628 4.764 14 HD22 ASN 2 2HD2 ASN 2 -5.335 3.373 3.415 15 HA PRO 3 HA PRO 3 -4.191 8.915 7.662 16 HB2 PRO 3 2HB PRO 3 -3.280 9.603 10.136 17 HB3 PRO 3 3HB PRO 3 -5.030 9.583 9.754 18 HG2 PRO 3 2HG PRO 3 -3.404 7.370 11.063 19 HG3 PRO 3 3HG PRO 3 -4.925 8.116 11.655 20 HD2 PRO 3 2HD PRO 3 -4.954 5.805 10.200 21 HD3 PRO 3 3HD PRO 3 -6.202 7.037 10.050 22 H VAL 4 H VAL 4 -2.876 6.060 7.890 23 HA VAL 4 HA VAL 4 -0.050 7.012 7.741 24 HB VAL 4 HB VAL 4 0.543 4.824 8.648 25 HG11 VAL 4 1HG1 VAL 4 0.228 6.836 10.114 26 HG12 VAL 4 2HG1 VAL 4 -1.431 6.299 10.445 27 HG13 VAL 4 3HG1 VAL 4 -0.054 5.310 10.972 28 HG21 VAL 4 3HG2 VAL 4 -1.443 3.653 9.965 29 HG22 VAL 4 1HG2 VAL 4 -2.422 4.292 8.643 30 HG23 VAL 4 2HG2 VAL 4 -1.053 3.220 8.309 31 H VAL 5 H VAL 5 -2.601 5.513 6.060 32 HA VAL 5 HA VAL 5 -2.788 4.163 4.251 33 HB VAL 5 HB VAL 5 -0.577 6.114 3.656 34 HG11 VAL 5 1HG1 VAL 5 -0.956 5.713 1.223 35 HG12 VAL 5 2HG1 VAL 5 -0.108 4.406 2.054 36 HG13 VAL 5 3HG1 VAL 5 -1.836 4.223 1.642 37 HG21 VAL 5 3HG2 VAL 5 -2.406 7.207 2.395 38 HG22 VAL 5 1HG2 VAL 5 -3.499 5.874 2.820 39 HG23 VAL 5 2HG2 VAL 5 -2.864 6.945 4.084 40 H HIS 6 H HIS 6 -0.767 3.179 6.380 41 HA HIS 6 HA HIS 6 0.795 1.625 6.595 42 HB2 HIS 6 2HB HIS 6 -0.976 0.258 4.522 43 HB3 HIS 6 3HB HIS 6 0.290 -0.524 5.430 44 HD1 HIS 6 1HD HIS 6 -2.807 -1.384 5.648 45 HD2 HIS 6 2HD HIS 6 -0.528 0.974 8.274 46 HE1 HIS 6 1HE HIS 6 -3.888 -1.598 7.950 47 H PHE 7 H PHE 7 1.478 3.759 4.867 48 HA PHE 7 HA PHE 7 2.854 4.455 3.285 49 HB2 PHE 7 2HB PHE 7 4.097 2.209 4.662 50 HB3 PHE 7 3HB PHE 7 4.703 2.358 3.034 51 HD1 PHE 7 1HD PHE 7 5.436 4.601 2.195 52 HD2 PHE 7 2HD PHE 7 4.770 3.765 6.335 53 HE1 PHE 7 1HE PHE 7 6.891 6.566 2.811 54 HE2 PHE 7 2HE PHE 7 6.282 5.668 6.983 55 HZ PHE 7 HZ PHE 7 7.326 7.064 5.210 56 H PHE 8 H PHE 8 0.813 2.127 2.461 57 HA PHE 8 HA PHE 8 0.245 0.877 0.709 58 HB2 PHE 8 2HB PHE 8 -0.170 3.249 -0.034 59 HB3 PHE 8 3HB PHE 8 1.323 3.173 -0.953 60 HD1 PHE 8 2HD PHE 8 -2.086 1.754 -0.527 61 HD2 PHE 8 1HD PHE 8 1.386 1.951 -3.080 62 HE1 PHE 8 2HE PHE 8 -3.407 0.798 -2.400 63 HE2 PHE 8 1HE PHE 8 0.064 1.006 -4.949 64 HZ PHE 8 HZ PHE 8 -2.348 0.480 -4.623 65 H LYS 9 H LYS 9 2.063 -0.610 1.433 66 HA LYS 9 HA LYS 9 4.448 -0.567 -0.228 67 HB2 LYS 9 2HB LYS 9 3.459 -2.430 1.918 68 HB3 LYS 9 3HB LYS 9 4.720 -2.937 0.824 69 HG2 LYS 9 2HG LYS 9 6.029 -2.105 2.449 70 HG3 LYS 9 3HG LYS 9 5.956 -0.750 1.326 71 HD2 LYS 9 2HD LYS 9 5.658 0.111 3.533 72 HD3 LYS 9 3HD LYS 9 4.054 0.173 2.758 73 HE2 LYS 9 2HE LYS 9 3.404 -1.926 3.867 74 HE3 LYS 9 3HE LYS 9 5.056 -2.141 4.485 75 HZ1 LYS 9 3HZ LYS 9 3.078 -0.143 5.226 76 HZ2 LYS 9 1HZ LYS 9 3.797 -1.245 6.216 77 HZ3 LYS 9 2HZ LYS 9 4.662 0.042 5.617 78 H ASN 10 H ASN 10 2.625 -0.550 -2.235 79 HA ASN 10 HA ASN 10 1.488 -1.583 -3.838 80 HB2 ASN 10 2HB ASN 10 4.274 -2.693 -3.919 81 HB3 ASN 10 3HB ASN 10 3.069 -2.899 -5.209 82 HD21 ASN 10 1HD2 ASN 10 4.856 -1.714 -6.349 83 HD22 ASN 10 2HD2 ASN 10 4.759 0.043 -6.222 84 H ILE 11 H ILE 11 0.372 -2.650 -1.835 85 HA ILE 11 HA ILE 11 0.458 -5.581 -1.884 86 HB ILE 11 HB ILE 11 -1.488 -5.317 -0.245 87 HG12 ILE 11 2HG1 ILE 11 -1.648 -2.792 -0.993 88 HG13 ILE 11 3HG1 ILE 11 -2.025 -3.300 0.648 89 HG21 ILE 11 1HG2 ILE 11 1.343 -4.440 0.416 90 HG22 ILE 11 2HG2 ILE 11 0.098 -4.871 1.617 91 HG23 ILE 11 3HG2 ILE 11 0.668 -6.071 0.449 92 HD11 ILE 11 3HD1 ILE 11 -0.555 -1.208 0.391 93 HD12 ILE 11 1HD1 ILE 11 -0.003 -2.441 1.543 94 HD13 ILE 11 2HD1 ILE 11 0.772 -2.305 -0.034 95 H VAL 12 H VAL 12 -0.104 -4.322 -4.366 96 HA VAL 12 HA VAL 12 -2.625 -5.684 -4.929 97 HB VAL 12 HB VAL 12 -3.668 -3.714 -4.645 98 HG11 VAL 12 1HG1 VAL 12 -1.283 -2.180 -5.737 99 HG12 VAL 12 2HG1 VAL 12 -2.878 -1.486 -5.418 100 HG13 VAL 12 3HG1 VAL 12 -1.946 -2.184 -4.088 101 HG21 VAL 12 3HG2 VAL 12 -2.891 -3.210 -7.521 102 HG22 VAL 12 1HG2 VAL 12 -3.946 -4.568 -7.036 103 HG23 VAL 12 2HG2 VAL 12 -4.427 -2.893 -6.717 104 H THR 13 H THR 13 -0.562 -3.497 -6.914 105 HA THR 13 HA THR 13 0.186 -3.888 -9.055 106 HB THR 13 HB THR 13 2.079 -3.877 -7.702 107 HG1 THR 13 1HG THR 13 2.318 -6.182 -9.296 108 HG21 THR 13 1HG2 THR 13 3.116 -5.841 -6.663 109 HG22 THR 13 2HG2 THR 13 1.533 -5.506 -5.957 110 HG23 THR 13 3HG2 THR 13 1.720 -6.843 -7.096 111 HA PRO 14 HA PRO 14 -2.072 -7.767 -10.060 112 HB2 PRO 14 2HB PRO 14 -3.695 -6.862 -12.044 113 HB3 PRO 14 3HB PRO 14 -4.011 -6.493 -10.323 114 HG2 PRO 14 2HG PRO 14 -2.578 -4.734 -12.347 115 HG3 PRO 14 3HG PRO 14 -3.938 -4.288 -11.268 116 HD2 PRO 14 2HD PRO 14 -1.338 -3.784 -10.610 117 HD3 PRO 14 3HD PRO 14 -2.541 -4.258 -9.371 118 H ARG 15 H ARG 15 0.213 -8.236 -10.667 119 HA ARG 15 HA ARG 15 0.545 -8.771 -13.527 120 HB2 ARG 15 2HB ARG 15 2.212 -6.830 -11.917 121 HB3 ARG 15 3HB ARG 15 3.067 -7.926 -13.012 122 HG2 ARG 15 2HG ARG 15 2.152 -7.032 -14.925 123 HG3 ARG 15 3HG ARG 15 0.669 -6.535 -14.130 124 HD2 ARG 15 2HD ARG 15 1.809 -4.536 -14.669 125 HD3 ARG 15 3HD ARG 15 1.913 -4.745 -12.912 126 HE ARG 15 HE ARG 15 4.200 -5.897 -14.176 127 HH11 ARG 15 2HH2 ARG 15 2.764 -2.785 -13.374 128 HH12 ARG 15 1HH2 ARG 15 4.238 -1.882 -13.422 129 HH21 ARG 15 1HH1 ARG 15 6.221 -4.717 -14.271 130 HH22 ARG 15 2HH1 ARG 15 6.256 -3.025 -13.942 131 H THR 16 H THR 16 0.259 -10.930 -12.938 132 HA THR 16 HA THR 16 2.255 -12.089 -11.082 133 HB THR 16 HB THR 16 0.285 -13.769 -10.770 134 HG1 THR 16 1HG THR 16 -1.240 -13.174 -12.120 135 HG21 THR 16 1HG2 THR 16 0.107 -10.943 -9.639 136 HG22 THR 16 2HG2 THR 16 -0.729 -12.367 -8.987 137 HG23 THR 16 3HG2 THR 16 1.043 -12.297 -8.964 138 HA PRO 17 HA PRO 17 3.075 -14.674 -14.625 139 HB2 PRO 17 2HB PRO 17 4.100 -16.913 -13.493 140 HB3 PRO 17 3HB PRO 17 4.962 -15.343 -13.378 141 HG2 PRO 17 2HG PRO 17 3.133 -16.618 -11.317 142 HG3 PRO 17 3HG PRO 17 4.767 -15.926 -11.062 143 HD2 PRO 17 2HD PRO 17 2.448 -14.520 -10.596 144 HD3 PRO 17 3HD PRO 17 3.948 -13.724 -11.165 Start of MODEL 8 1 H1 GLU 1 H1 GLU 1 -9.588 7.316 9.062 2 H2 GLU 1 H2 GLU 1 -11.066 7.311 8.287 3 H3 GLU 1 H3 GLU 1 -10.313 5.889 8.704 4 HA GLU 1 HA GLU 1 -9.769 6.018 6.471 5 HB2 GLU 1 2HB GLU 1 -9.609 8.989 7.088 6 HB3 GLU 1 3HB GLU 1 -8.819 8.293 5.654 7 HG2 GLU 1 2HG GLU 1 -10.973 7.292 4.950 8 HG3 GLU 1 3HG GLU 1 -11.778 8.039 6.342 9 H ASN 2 H ASN 2 -7.759 5.072 6.250 10 HA ASN 2 HA ASN 2 -6.146 4.863 8.486 11 HB2 ASN 2 2HB ASN 2 -5.355 4.386 5.579 12 HB3 ASN 2 3HB ASN 2 -4.561 3.700 7.003 13 HD21 ASN 2 1HD2 ASN 2 -6.192 2.484 4.598 14 HD22 ASN 2 2HD2 ASN 2 -7.326 1.457 5.455 15 HA PRO 3 HA PRO 3 -4.220 8.887 7.681 16 HB2 PRO 3 2HB PRO 3 -3.305 9.566 10.162 17 HB3 PRO 3 3HB PRO 3 -5.050 9.544 9.761 18 HG2 PRO 3 2HG PRO 3 -3.435 7.333 11.086 19 HG3 PRO 3 3HG PRO 3 -4.970 8.070 11.652 20 HD2 PRO 3 2HD PRO 3 -4.985 5.758 10.196 21 HD3 PRO 3 3HD PRO 3 -6.212 7.000 10.016 22 H VAL 4 H VAL 4 -2.806 6.083 7.957 23 HA VAL 4 HA VAL 4 -0.011 7.077 7.719 24 HB VAL 4 HB VAL 4 0.641 4.942 8.665 25 HG11 VAL 4 1HG1 VAL 4 -1.454 6.265 10.445 26 HG12 VAL 4 2HG1 VAL 4 -0.002 5.394 10.976 27 HG13 VAL 4 3HG1 VAL 4 0.154 6.947 10.130 28 HG21 VAL 4 3HG2 VAL 4 -2.303 4.278 8.640 29 HG22 VAL 4 1HG2 VAL 4 -0.887 3.271 8.277 30 HG23 VAL 4 2HG2 VAL 4 -1.283 3.653 9.940 31 H VAL 5 H VAL 5 -2.570 5.531 6.114 32 HA VAL 5 HA VAL 5 -2.802 4.184 4.298 33 HB VAL 5 HB VAL 5 -0.615 6.147 3.662 34 HG11 VAL 5 1HG1 VAL 5 -0.133 4.433 2.065 35 HG12 VAL 5 2HG1 VAL 5 -1.861 4.236 1.659 36 HG13 VAL 5 3HG1 VAL 5 -0.994 5.732 1.233 37 HG21 VAL 5 3HG2 VAL 5 -3.541 5.863 2.854 38 HG22 VAL 5 1HG2 VAL 5 -2.900 6.962 4.093 39 HG23 VAL 5 2HG2 VAL 5 -2.470 7.200 2.391 40 H HIS 6 H HIS 6 -0.795 3.203 6.387 41 HA HIS 6 HA HIS 6 0.770 1.647 6.616 42 HB2 HIS 6 2HB HIS 6 -1.004 0.280 4.547 43 HB3 HIS 6 3HB HIS 6 0.263 -0.507 5.452 44 HD1 HIS 6 1HD HIS 6 -2.842 -1.344 5.671 45 HD2 HIS 6 2HD HIS 6 -0.535 0.980 8.302 46 HE1 HIS 6 1HE HIS 6 -3.905 -1.577 7.981 47 H PHE 7 H PHE 7 1.466 3.767 4.884 48 HA PHE 7 HA PHE 7 2.837 4.454 3.303 49 HB2 PHE 7 2HB PHE 7 4.084 2.194 4.667 50 HB3 PHE 7 3HB PHE 7 4.689 2.371 3.039 51 HD1 PHE 7 2HD PHE 7 5.182 4.766 2.254 52 HD2 PHE 7 1HD PHE 7 4.980 3.567 6.344 53 HE1 PHE 7 2HE PHE 7 6.672 6.715 2.879 54 HE2 PHE 7 1HE PHE 7 6.514 5.458 7.001 55 HZ PHE 7 HZ PHE 7 7.346 7.021 5.256 56 H PHE 8 H PHE 8 0.789 2.142 2.491 57 HA PHE 8 HA PHE 8 0.207 0.878 0.758 58 HB2 PHE 8 2HB PHE 8 -0.262 3.214 0.001 59 HB3 PHE 8 3HB PHE 8 1.256 3.204 -0.883 60 HD1 PHE 8 1HD PHE 8 -1.962 1.321 -0.458 61 HD2 PHE 8 2HD PHE 8 1.274 2.346 -3.114 62 HE1 PHE 8 1HE PHE 8 -3.221 0.347 -2.365 63 HE2 PHE 8 2HE PHE 8 -0.001 1.407 -5.027 64 HZ PHE 8 HZ PHE 8 -2.267 0.457 -4.658 65 H LYS 9 H LYS 9 2.018 -0.612 1.449 66 HA LYS 9 HA LYS 9 4.405 -0.541 -0.204 67 HB2 LYS 9 2HB LYS 9 3.429 -2.403 1.947 68 HB3 LYS 9 3HB LYS 9 4.694 -2.904 0.858 69 HG2 LYS 9 2HG LYS 9 6.011 -2.050 2.456 70 HG3 LYS 9 3HG LYS 9 5.896 -0.684 1.347 71 HD2 LYS 9 2HD LYS 9 5.614 0.118 3.591 72 HD3 LYS 9 3HD LYS 9 4.022 0.210 2.793 73 HE2 LYS 9 2HE LYS 9 3.295 -1.845 3.865 74 HE3 LYS 9 3HE LYS 9 4.938 -2.184 4.455 75 HZ1 LYS 9 3HZ LYS 9 3.531 -1.259 6.164 76 HZ2 LYS 9 1HZ LYS 9 4.755 -0.196 5.797 77 HZ3 LYS 9 2HZ LYS 9 3.237 0.057 5.218 78 H ASN 10 H ASN 10 2.629 -0.548 -2.226 79 HA ASN 10 HA ASN 10 1.500 -1.585 -3.833 80 HB2 ASN 10 2HB ASN 10 4.281 -2.729 -3.896 81 HB3 ASN 10 3HB ASN 10 3.084 -2.883 -5.200 82 HD21 ASN 10 1HD2 ASN 10 4.751 -1.714 -6.429 83 HD22 ASN 10 2HD2 ASN 10 4.808 0.032 -6.184 84 H ILE 11 H ILE 11 0.343 -2.657 -1.868 85 HA ILE 11 HA ILE 11 0.475 -5.591 -1.902 86 HB ILE 11 HB ILE 11 -1.499 -5.344 -0.289 87 HG12 ILE 11 2HG1 ILE 11 -1.665 -2.818 -1.029 88 HG13 ILE 11 3HG1 ILE 11 -2.053 -3.333 0.608 89 HG21 ILE 11 1HG2 ILE 11 0.058 -4.901 1.592 90 HG22 ILE 11 2HG2 ILE 11 0.664 -6.083 0.422 91 HG23 ILE 11 3HG2 ILE 11 1.315 -4.440 0.417 92 HD11 ILE 11 3HD1 ILE 11 -0.601 -1.233 0.394 93 HD12 ILE 11 1HD1 ILE 11 -0.024 -2.481 1.516 94 HD13 ILE 11 2HD1 ILE 11 0.738 -2.301 -0.061 95 H VAL 12 H VAL 12 -0.061 -4.339 -4.388 96 HA VAL 12 HA VAL 12 -2.586 -5.691 -4.985 97 HB VAL 12 HB VAL 12 -3.610 -3.712 -4.711 98 HG11 VAL 12 1HG1 VAL 12 -2.766 -1.494 -5.483 99 HG12 VAL 12 2HG1 VAL 12 -1.880 -2.205 -4.128 100 HG13 VAL 12 3HG1 VAL 12 -1.177 -2.224 -5.761 101 HG21 VAL 12 3HG2 VAL 12 -3.835 -4.549 -7.134 102 HG22 VAL 12 1HG2 VAL 12 -4.355 -2.894 -6.771 103 HG23 VAL 12 2HG2 VAL 12 -2.800 -3.153 -7.559 104 H THR 13 H THR 13 -0.501 -3.543 -7.006 105 HA THR 13 HA THR 13 0.313 -3.989 -9.105 106 HB THR 13 HB THR 13 2.214 -4.063 -7.826 107 HG1 THR 13 1HG THR 13 2.222 -6.506 -9.218 108 HG21 THR 13 1HG2 THR 13 1.558 -6.896 -6.930 109 HG22 THR 13 2HG2 THR 13 3.077 -6.024 -6.607 110 HG23 THR 13 3HG2 THR 13 1.562 -5.429 -5.934 111 HA PRO 14 HA PRO 14 -2.236 -7.685 -10.077 112 HB2 PRO 14 2HB PRO 14 -3.663 -6.669 -12.181 113 HB3 PRO 14 3HB PRO 14 -4.097 -6.367 -10.470 114 HG2 PRO 14 2HG PRO 14 -2.540 -4.561 -12.341 115 HG3 PRO 14 3HG PRO 14 -3.888 -4.129 -11.242 116 HD2 PRO 14 2HD PRO 14 -1.256 -3.761 -10.577 117 HD3 PRO 14 3HD PRO 14 -2.497 -4.192 -9.359 118 H ARG 15 H ARG 15 -0.544 -8.920 -10.781 119 HA ARG 15 HA ARG 15 0.233 -8.626 -13.646 120 HB2 ARG 15 2HB ARG 15 1.965 -9.140 -11.197 121 HB3 ARG 15 3HB ARG 15 2.455 -9.693 -12.812 122 HG2 ARG 15 2HG ARG 15 2.393 -7.459 -13.704 123 HG3 ARG 15 3HG ARG 15 1.652 -6.823 -12.229 124 HD2 ARG 15 2HD ARG 15 3.994 -6.223 -12.177 125 HD3 ARG 15 3HD ARG 15 3.678 -7.420 -10.931 126 HE ARG 15 HE ARG 15 4.972 -8.974 -12.007 127 HH11 ARG 15 2HH2 ARG 15 4.532 -6.207 -14.151 128 HH12 ARG 15 1HH2 ARG 15 5.846 -6.594 -15.203 129 HH21 ARG 15 1HH1 ARG 15 6.739 -9.534 -13.408 130 HH22 ARG 15 2HH1 ARG 15 7.117 -8.551 -14.772 131 H THR 16 H THR 16 -0.804 -10.286 -14.625 132 HA THR 16 HA THR 16 -0.757 -12.940 -13.333 133 HB THR 16 HB THR 16 -3.056 -13.187 -14.376 134 HG1 THR 16 1HG THR 16 -3.152 -11.515 -15.763 135 HG21 THR 16 1HG2 THR 16 -2.863 -11.011 -12.250 136 HG22 THR 16 2HG2 THR 16 -4.250 -12.067 -12.569 137 HG23 THR 16 3HG2 THR 16 -2.741 -12.758 -11.936 138 HA PRO 17 HA PRO 17 0.687 -13.959 -17.441 139 HB2 PRO 17 2HB PRO 17 0.009 -16.577 -17.673 140 HB3 PRO 17 3HB PRO 17 1.243 -16.036 -16.488 141 HG2 PRO 17 2HG PRO 17 -1.691 -16.623 -15.990 142 HG3 PRO 17 3HG PRO 17 -0.273 -17.177 -15.039 143 HD2 PRO 17 2HD PRO 17 -1.797 -14.976 -14.374 144 HD3 PRO 17 3HD PRO 17 -0.052 -15.092 -13.989 Start of MODEL 9 1 H1 GLU 1 H1 GLU 1 -9.663 7.810 8.580 2 H2 GLU 1 H2 GLU 1 -11.116 7.779 7.780 3 H3 GLU 1 H3 GLU 1 -10.425 6.382 8.300 4 HA GLU 1 HA GLU 1 -9.843 6.344 6.075 5 HB2 GLU 1 2HB GLU 1 -9.153 9.311 6.400 6 HB3 GLU 1 3HB GLU 1 -8.838 8.320 4.975 7 HG2 GLU 1 2HG GLU 1 -10.810 9.162 4.254 8 HG3 GLU 1 3HG GLU 1 -11.485 7.837 5.212 9 H ASN 2 H ASN 2 -7.909 5.244 5.960 10 HA ASN 2 HA ASN 2 -6.355 4.933 8.158 11 HB2 ASN 2 2HB ASN 2 -5.527 4.578 5.246 12 HB3 ASN 2 3HB ASN 2 -4.689 3.878 6.637 13 HD21 ASN 2 1HD2 ASN 2 -5.639 2.180 4.602 14 HD22 ASN 2 2HD2 ASN 2 -7.003 1.296 5.263 15 HA PRO 3 HA PRO 3 -4.227 8.909 7.687 16 HB2 PRO 3 2HB PRO 3 -3.418 9.389 10.259 17 HB3 PRO 3 3HB PRO 3 -5.131 9.510 9.749 18 HG2 PRO 3 2HG PRO 3 -3.752 7.122 11.033 19 HG3 PRO 3 3HG PRO 3 -5.271 7.927 11.548 20 HD2 PRO 3 2HD PRO 3 -5.350 5.713 9.964 21 HD3 PRO 3 3HD PRO 3 -6.468 7.054 9.751 22 H VAL 4 H VAL 4 -2.966 6.020 7.906 23 HA VAL 4 HA VAL 4 -0.126 6.908 7.844 24 HB VAL 4 HB VAL 4 0.403 4.704 8.696 25 HG11 VAL 4 1HG1 VAL 4 -1.736 6.004 10.444 26 HG12 VAL 4 2HG1 VAL 4 -0.337 5.062 10.994 27 HG13 VAL 4 3HG1 VAL 4 -0.095 6.652 10.240 28 HG21 VAL 4 3HG2 VAL 4 -2.567 4.162 8.538 29 HG22 VAL 4 1HG2 VAL 4 -1.184 3.129 8.123 30 HG23 VAL 4 2HG2 VAL 4 -1.594 3.404 9.803 31 H VAL 5 H VAL 5 -2.656 5.536 6.037 32 HA VAL 5 HA VAL 5 -2.846 4.303 4.113 33 HB VAL 5 HB VAL 5 -0.591 6.281 3.741 34 HG11 VAL 5 1HG1 VAL 5 -1.611 4.491 1.521 35 HG12 VAL 5 2HG1 VAL 5 -0.721 6.015 1.283 36 HG13 VAL 5 3HG1 VAL 5 0.065 4.669 2.115 37 HG21 VAL 5 3HG2 VAL 5 -2.942 7.026 4.011 38 HG22 VAL 5 1HG2 VAL 5 -2.299 7.434 2.413 39 HG23 VAL 5 2HG2 VAL 5 -3.404 6.055 2.596 40 H HIS 6 H HIS 6 -0.992 3.169 6.248 41 HA HIS 6 HA HIS 6 0.530 1.575 6.528 42 HB2 HIS 6 2HB HIS 6 -1.052 0.367 4.219 43 HB3 HIS 6 3HB HIS 6 0.055 -0.508 5.236 44 HD1 HIS 6 1HD HIS 6 -3.177 -1.070 5.014 45 HD2 HIS 6 2HD HIS 6 -0.960 0.797 8.054 46 HE1 HIS 6 1HE HIS 6 -4.535 -1.319 7.168 47 H PHE 7 H PHE 7 1.458 3.752 4.921 48 HA PHE 7 HA PHE 7 3.062 4.412 3.512 49 HB2 PHE 7 2HB PHE 7 4.015 2.150 5.040 50 HB3 PHE 7 3HB PHE 7 4.810 2.192 3.500 51 HD1 PHE 7 2HD PHE 7 3.949 4.376 6.428 52 HD2 PHE 7 1HD PHE 7 6.627 3.696 3.118 53 HE1 PHE 7 2HE PHE 7 5.447 6.171 7.268 54 HE2 PHE 7 1HE PHE 7 8.124 5.485 3.966 55 HZ PHE 7 HZ PHE 7 7.538 6.721 6.042 56 H PHE 8 H PHE 8 1.002 2.333 2.440 57 HA PHE 8 HA PHE 8 0.493 1.108 0.619 58 HB2 PHE 8 2HB PHE 8 0.338 3.584 -0.006 59 HB3 PHE 8 3HB PHE 8 1.785 3.340 -0.960 60 HD1 PHE 8 2HD PHE 8 1.692 1.804 -2.966 61 HD2 PHE 8 1HD PHE 8 -1.814 2.714 -0.637 62 HE1 PHE 8 2HE PHE 8 0.261 0.957 -4.798 63 HE2 PHE 8 1HE PHE 8 -3.253 1.896 -2.486 64 HZ PHE 8 HZ PHE 8 -2.223 1.010 -4.569 65 H LYS 9 H LYS 9 2.144 -0.537 1.321 66 HA LYS 9 HA LYS 9 4.585 -0.657 -0.337 67 HB2 LYS 9 2HB LYS 9 3.378 -2.679 1.611 68 HB3 LYS 9 3HB LYS 9 4.813 -2.970 0.675 69 HG2 LYS 9 2HG LYS 9 5.780 -2.316 2.605 70 HG3 LYS 9 3HG LYS 9 5.799 -0.827 1.667 71 HD2 LYS 9 2HD LYS 9 5.208 -0.299 3.897 72 HD3 LYS 9 3HD LYS 9 3.760 -0.078 2.934 73 HE2 LYS 9 2HE LYS 9 4.290 -2.734 4.329 74 HE3 LYS 9 3HE LYS 9 3.780 -1.343 5.295 75 HZ1 LYS 9 3HZ LYS 9 1.833 -1.167 3.894 76 HZ2 LYS 9 1HZ LYS 9 2.230 -2.569 3.117 77 HZ3 LYS 9 2HZ LYS 9 1.891 -2.580 4.722 78 H ASN 10 H ASN 10 2.518 -0.433 -2.198 79 HA ASN 10 HA ASN 10 1.321 -1.405 -3.793 80 HB2 ASN 10 2HB ASN 10 4.110 -2.486 -4.086 81 HB3 ASN 10 3HB ASN 10 2.836 -2.590 -5.320 82 HD21 ASN 10 1HD2 ASN 10 4.500 -1.333 -6.528 83 HD22 ASN 10 2HD2 ASN 10 4.484 0.406 -6.225 84 H ILE 11 H ILE 11 0.303 -2.623 -1.806 85 HA ILE 11 HA ILE 11 0.681 -5.535 -1.936 86 HB ILE 11 HB ILE 11 -1.155 -5.523 -0.158 87 HG12 ILE 11 2HG1 ILE 11 -1.594 -2.986 -0.763 88 HG13 ILE 11 3HG1 ILE 11 -1.797 -3.604 0.872 89 HG21 ILE 11 1HG2 ILE 11 0.531 -5.033 1.586 90 HG22 ILE 11 2HG2 ILE 11 1.139 -6.078 0.295 91 HG23 ILE 11 3HG2 ILE 11 1.616 -4.376 0.328 92 HD11 ILE 11 3HD1 ILE 11 -0.555 -1.390 0.709 93 HD12 ILE 11 1HD1 ILE 11 0.281 -2.657 1.627 94 HD13 ILE 11 2HD1 ILE 11 0.805 -2.271 -0.011 95 H VAL 12 H VAL 12 -0.095 -4.369 -4.305 96 HA VAL 12 HA VAL 12 -2.687 -5.716 -4.723 97 HB VAL 12 HB VAL 12 -3.521 -3.626 -4.697 98 HG11 VAL 12 1HG1 VAL 12 -2.511 -1.567 -5.594 99 HG12 VAL 12 2HG1 VAL 12 -1.583 -2.276 -4.279 100 HG13 VAL 12 3HG1 VAL 12 -1.024 -2.453 -5.962 101 HG21 VAL 12 3HG2 VAL 12 -3.940 -4.687 -6.942 102 HG22 VAL 12 1HG2 VAL 12 -4.122 -2.924 -6.890 103 HG23 VAL 12 2HG2 VAL 12 -2.668 -3.632 -7.602 104 H THR 13 H THR 13 -0.133 -4.092 -6.695 105 HA THR 13 HA THR 13 0.684 -4.585 -8.694 106 HB THR 13 HB THR 13 2.145 -6.379 -8.621 107 HG1 THR 13 1HG THR 13 0.254 -7.675 -7.287 108 HG21 THR 13 1HG2 THR 13 3.305 -6.023 -6.564 109 HG22 THR 13 2HG2 THR 13 2.470 -4.498 -6.946 110 HG23 THR 13 3HG2 THR 13 1.800 -5.628 -5.735 111 HA PRO 14 HA PRO 14 -2.809 -6.890 -10.502 112 HB2 PRO 14 2HB PRO 14 -3.258 -5.348 -12.716 113 HB3 PRO 14 3HB PRO 14 -3.870 -4.936 -11.085 114 HG2 PRO 14 2HG PRO 14 -1.441 -3.830 -12.499 115 HG3 PRO 14 3HG PRO 14 -2.664 -2.958 -11.524 116 HD2 PRO 14 2HD PRO 14 -0.189 -3.783 -10.572 117 HD3 PRO 14 3HD PRO 14 -1.621 -3.556 -9.526 118 H ARG 15 H ARG 15 -1.757 -8.717 -11.074 119 HA ARG 15 HA ARG 15 -0.092 -8.712 -13.544 120 HB2 ARG 15 2HB ARG 15 1.179 -10.625 -12.514 121 HB3 ARG 15 3HB ARG 15 1.470 -9.018 -11.838 122 HG2 ARG 15 2HG ARG 15 -0.080 -9.489 -10.001 123 HG3 ARG 15 3HG ARG 15 -0.370 -11.110 -10.596 124 HD2 ARG 15 2HD ARG 15 2.439 -10.145 -9.975 125 HD3 ARG 15 3HD ARG 15 1.339 -10.649 -8.677 126 HE ARG 15 HE ARG 15 1.457 -12.580 -10.811 127 HH11 ARG 15 2HH2 ARG 15 3.137 -11.431 -7.935 128 HH12 ARG 15 1HH2 ARG 15 3.768 -12.968 -7.460 129 HH21 ARG 15 1HH1 ARG 15 2.282 -14.686 -10.208 130 HH22 ARG 15 2HH1 ARG 15 3.276 -14.867 -8.810 131 H THR 16 H THR 16 -2.319 -9.008 -14.499 132 HA THR 16 HA THR 16 -3.433 -11.705 -14.018 133 HB THR 16 HB THR 16 -5.446 -10.677 -15.090 134 HG1 THR 16 1HG THR 16 -4.420 -9.123 -16.340 135 HG21 THR 16 1HG2 THR 16 -5.003 -10.533 -12.578 136 HG22 THR 16 2HG2 THR 16 -4.369 -8.894 -12.854 137 HG23 THR 16 3HG2 THR 16 -6.061 -9.262 -13.227 138 HA PRO 17 HA PRO 17 -2.230 -12.647 -18.268 139 HB2 PRO 17 2HB PRO 17 -3.863 -14.723 -18.832 140 HB3 PRO 17 3HB PRO 17 -2.591 -14.885 -17.576 141 HG2 PRO 17 2HG PRO 17 -5.535 -14.254 -17.173 142 HG3 PRO 17 3HG PRO 17 -4.545 -15.487 -16.325 143 HD2 PRO 17 2HD PRO 17 -5.027 -12.955 -15.325 144 HD3 PRO 17 3HD PRO 17 -3.523 -13.865 -14.972 Start of MODEL 10 1 H1 GLU 1 H1 GLU 1 -10.200 6.685 10.078 2 H2 GLU 1 H2 GLU 1 -11.494 7.401 9.304 3 H3 GLU 1 H3 GLU 1 -11.028 5.839 8.961 4 HA GLU 1 HA GLU 1 -10.194 7.109 7.197 5 HB2 GLU 1 2HB GLU 1 -9.235 8.919 9.447 6 HB3 GLU 1 3HB GLU 1 -8.543 8.972 7.813 7 HG2 GLU 1 2HG GLU 1 -10.905 9.227 6.917 8 HG3 GLU 1 3HG GLU 1 -11.434 9.494 8.589 9 H ASN 2 H ASN 2 -7.653 7.294 6.674 10 HA ASN 2 HA ASN 2 -6.338 5.134 8.260 11 HB2 ASN 2 2HB ASN 2 -5.914 5.607 5.287 12 HB3 ASN 2 3HB ASN 2 -5.418 4.232 6.258 13 HD21 ASN 2 1HD2 ASN 2 -7.248 4.673 3.735 14 HD22 ASN 2 2HD2 ASN 2 -8.693 3.785 4.184 15 HA PRO 3 HA PRO 3 -3.796 9.008 7.962 16 HB2 PRO 3 2HB PRO 3 -3.286 9.531 10.591 17 HB3 PRO 3 3HB PRO 3 -4.876 9.878 9.850 18 HG2 PRO 3 2HG PRO 3 -4.087 7.405 11.433 19 HG3 PRO 3 3HG PRO 3 -5.510 8.470 11.683 20 HD2 PRO 3 2HD PRO 3 -5.669 6.163 10.222 21 HD3 PRO 3 3HD PRO 3 -6.597 7.629 9.781 22 H VAL 4 H VAL 4 -2.627 7.086 6.966 23 HA VAL 4 HA VAL 4 0.034 6.800 7.822 24 HB VAL 4 HB VAL 4 -0.853 5.473 9.668 25 HG11 VAL 4 1HG1 VAL 4 -2.081 3.446 7.811 26 HG12 VAL 4 2HG1 VAL 4 -2.195 3.598 9.563 27 HG13 VAL 4 3HG1 VAL 4 -3.001 4.782 8.537 28 HG21 VAL 4 3HG2 VAL 4 1.272 4.827 8.963 29 HG22 VAL 4 1HG2 VAL 4 0.356 3.359 9.331 30 HG23 VAL 4 2HG2 VAL 4 0.655 3.840 7.645 31 H VAL 5 H VAL 5 -2.791 5.294 6.164 32 HA VAL 5 HA VAL 5 -2.981 4.099 4.248 33 HB VAL 5 HB VAL 5 -0.883 6.180 3.572 34 HG11 VAL 5 1HG1 VAL 5 -0.236 4.468 2.054 35 HG12 VAL 5 2HG1 VAL 5 -1.932 4.139 1.600 36 HG13 VAL 5 3HG1 VAL 5 -1.157 5.683 1.164 37 HG21 VAL 5 3HG2 VAL 5 -3.756 5.705 2.700 38 HG22 VAL 5 1HG2 VAL 5 -3.215 6.861 3.940 39 HG23 VAL 5 2HG2 VAL 5 -2.743 7.093 2.248 40 H HIS 6 H HIS 6 -0.817 3.325 6.397 41 HA HIS 6 HA HIS 6 0.799 1.825 6.639 42 HB2 HIS 6 2HB HIS 6 -0.916 0.374 4.585 43 HB3 HIS 6 3HB HIS 6 0.397 -0.347 5.470 44 HD1 HIS 6 1HD HIS 6 -2.590 -1.427 5.783 45 HD2 HIS 6 2HD HIS 6 -0.485 1.187 8.309 46 HE1 HIS 6 1HE HIS 6 -3.623 -1.667 8.111 47 H PHE 7 H PHE 7 1.371 3.971 4.717 48 HA PHE 7 HA PHE 7 2.901 4.574 3.185 49 HB2 PHE 7 2HB PHE 7 4.048 2.624 4.934 50 HB3 PHE 7 3HB PHE 7 4.720 2.360 3.356 51 HD1 PHE 7 1HD PHE 7 3.830 5.352 5.480 52 HD2 PHE 7 2HD PHE 7 6.795 3.407 3.022 53 HE1 PHE 7 1HE PHE 7 5.420 7.204 5.923 54 HE2 PHE 7 2HE PHE 7 8.383 5.253 3.483 55 HZ PHE 7 HZ PHE 7 7.699 7.153 4.933 56 H PHE 8 H PHE 8 0.896 2.269 2.483 57 HA PHE 8 HA PHE 8 0.352 0.848 0.818 58 HB2 PHE 8 2HB PHE 8 0.024 3.264 0.019 59 HB3 PHE 8 3HB PHE 8 1.401 3.008 -1.026 60 HD1 PHE 8 2HD PHE 8 1.226 1.271 -2.894 61 HD2 PHE 8 1HD PHE 8 -2.126 2.328 -0.390 62 HE1 PHE 8 2HE PHE 8 -0.334 0.279 -4.548 63 HE2 PHE 8 1HE PHE 8 -3.679 1.354 -2.058 64 HZ PHE 8 HZ PHE 8 -2.793 0.341 -4.137 65 H LYS 9 H LYS 9 2.123 -0.698 1.475 66 HA LYS 9 HA LYS 9 4.490 -0.760 -0.229 67 HB2 LYS 9 2HB LYS 9 3.392 -2.545 1.947 68 HB3 LYS 9 3HB LYS 9 4.581 -3.199 0.848 69 HG2 LYS 9 2HG LYS 9 5.918 -2.442 2.527 70 HG3 LYS 9 3HG LYS 9 6.064 -1.196 1.289 71 HD2 LYS 9 2HD LYS 9 5.886 -0.204 3.498 72 HD3 LYS 9 3HD LYS 9 4.433 0.207 2.557 73 HE2 LYS 9 2HE LYS 9 3.095 -1.370 3.707 74 HE3 LYS 9 3HE LYS 9 4.496 -2.259 4.343 75 HZ1 LYS 9 3HZ LYS 9 4.898 -0.557 5.873 76 HZ2 LYS 9 1HZ LYS 9 3.925 0.510 5.046 77 HZ3 LYS 9 2HZ LYS 9 3.242 -0.714 5.870 78 H ASN 10 H ASN 10 2.666 -0.619 -2.212 79 HA ASN 10 HA ASN 10 1.502 -1.593 -3.843 80 HB2 ASN 10 2HB ASN 10 4.273 -2.760 -3.940 81 HB3 ASN 10 3HB ASN 10 3.071 -2.890 -5.243 82 HD21 ASN 10 1HD2 ASN 10 4.755 -1.713 -6.443 83 HD22 ASN 10 2HD2 ASN 10 4.802 0.031 -6.191 84 H ILE 11 H ILE 11 0.361 -2.710 -1.880 85 HA ILE 11 HA ILE 11 0.497 -5.630 -1.949 86 HB ILE 11 HB ILE 11 -1.465 -5.423 -0.327 87 HG12 ILE 11 2HG1 ILE 11 -1.677 -2.892 -1.050 88 HG13 ILE 11 3HG1 ILE 11 -2.056 -3.432 0.582 89 HG21 ILE 11 1HG2 ILE 11 0.087 -4.989 1.548 90 HG22 ILE 11 2HG2 ILE 11 0.724 -6.127 0.353 91 HG23 ILE 11 3HG2 ILE 11 1.329 -4.467 0.381 92 HD11 ILE 11 3HD1 ILE 11 0.697 -2.315 -0.104 93 HD12 ILE 11 1HD1 ILE 11 -0.660 -1.307 0.430 94 HD13 ILE 11 2HD1 ILE 11 -0.014 -2.578 1.488 95 H VAL 12 H VAL 12 -0.067 -4.365 -4.425 96 HA VAL 12 HA VAL 12 -2.600 -5.702 -5.030 97 HB VAL 12 HB VAL 12 -3.598 -3.701 -4.759 98 HG11 VAL 12 1HG1 VAL 12 -1.111 -2.265 -5.758 99 HG12 VAL 12 2HG1 VAL 12 -2.680 -1.485 -5.514 100 HG13 VAL 12 3HG1 VAL 12 -1.852 -2.232 -4.144 101 HG21 VAL 12 3HG2 VAL 12 -3.823 -4.534 -7.175 102 HG22 VAL 12 1HG2 VAL 12 -4.311 -2.869 -6.822 103 HG23 VAL 12 2HG2 VAL 12 -2.760 -3.164 -7.607 104 H THR 13 H THR 13 -0.551 -3.558 -7.064 105 HA THR 13 HA THR 13 0.231 -3.980 -9.162 106 HB THR 13 HB THR 13 2.078 -3.958 -7.755 107 HG1 THR 13 1HG THR 13 3.385 -5.628 -8.962 108 HG21 THR 13 1HG2 THR 13 1.585 -5.639 -6.089 109 HG22 THR 13 2HG2 THR 13 1.788 -6.942 -7.274 110 HG23 THR 13 3HG2 THR 13 3.171 -5.926 -6.794 111 HA PRO 14 HA PRO 14 -2.237 -7.700 -10.078 112 HB2 PRO 14 2HB PRO 14 -3.745 -6.733 -12.143 113 HB3 PRO 14 3HB PRO 14 -4.084 -6.351 -10.428 114 HG2 PRO 14 2HG PRO 14 -2.563 -4.663 -12.439 115 HG3 PRO 14 3HG PRO 14 -3.866 -4.150 -11.319 116 HD2 PRO 14 2HD PRO 14 -1.213 -3.811 -10.749 117 HD3 PRO 14 3HD PRO 14 -2.416 -4.176 -9.474 118 H ARG 15 H ARG 15 -0.210 -8.664 -10.692 119 HA ARG 15 HA ARG 15 0.058 -8.969 -13.646 120 HB2 ARG 15 2HB ARG 15 2.142 -8.214 -11.590 121 HB3 ARG 15 3HB ARG 15 2.620 -9.283 -12.921 122 HG2 ARG 15 2HG ARG 15 2.105 -7.693 -14.585 123 HG3 ARG 15 3HG ARG 15 1.080 -6.749 -13.505 124 HD2 ARG 15 2HD ARG 15 3.056 -5.508 -13.873 125 HD3 ARG 15 3HD ARG 15 3.053 -6.054 -12.185 126 HE ARG 15 HE ARG 15 4.489 -7.999 -13.467 127 HH11 ARG 15 2HH2 ARG 15 4.736 -4.486 -13.292 128 HH12 ARG 15 1HH2 ARG 15 6.436 -4.409 -13.593 129 HH21 ARG 15 1HH1 ARG 15 6.799 -7.942 -13.845 130 HH22 ARG 15 2HH1 ARG 15 7.635 -6.434 -13.889 131 H THR 16 H THR 16 -0.568 -11.076 -13.987 132 HA THR 16 HA THR 16 0.480 -13.154 -12.211 133 HB THR 16 HB THR 16 -1.849 -14.177 -12.189 134 HG1 THR 16 1HG THR 16 -2.562 -11.515 -12.873 135 HG21 THR 16 1HG2 THR 16 -1.643 -11.534 -10.681 136 HG22 THR 16 2HG2 THR 16 -2.604 -12.955 -10.243 137 HG23 THR 16 3HG2 THR 16 -0.832 -13.038 -10.190 138 HA PRO 17 HA PRO 17 0.658 -15.031 -16.271 139 HB2 PRO 17 2HB PRO 17 1.143 -17.617 -15.666 140 HB3 PRO 17 3HB PRO 17 2.325 -16.344 -15.208 141 HG2 PRO 17 2HG PRO 17 0.173 -17.606 -13.469 142 HG3 PRO 17 3HG PRO 17 1.907 -17.368 -13.080 143 HD2 PRO 17 2HD PRO 17 -0.084 -15.617 -12.307 144 HD3 PRO 17 3HD PRO 17 1.593 -15.089 -12.649 Start of MODEL 11 1 H1 GLU 1 H1 GLU 1 -9.947 6.707 8.446 2 H2 GLU 1 H2 GLU 1 -11.281 6.840 7.441 3 H3 GLU 1 H3 GLU 1 -10.462 5.403 7.585 4 HA GLU 1 HA GLU 1 -9.591 6.170 5.633 5 HB2 GLU 1 2HB GLU 1 -9.971 8.842 7.023 6 HB3 GLU 1 3HB GLU 1 -8.708 8.713 5.788 7 HG2 GLU 1 2HG GLU 1 -11.604 7.902 5.326 8 HG3 GLU 1 3HG GLU 1 -10.940 9.494 4.912 9 H ASN 2 H ASN 2 -7.593 5.259 5.612 10 HA ASN 2 HA ASN 2 -6.286 4.780 8.098 11 HB2 ASN 2 2HB ASN 2 -4.454 3.840 6.616 12 HB3 ASN 2 3HB ASN 2 -6.031 3.097 6.512 13 HD21 ASN 2 1HD2 ASN 2 -4.325 2.493 4.441 14 HD22 ASN 2 2HD2 ASN 2 -4.857 3.406 3.033 15 HA PRO 3 HA PRO 3 -4.220 8.768 7.768 16 HB2 PRO 3 2HB PRO 3 -3.578 9.234 10.369 17 HB3 PRO 3 3HB PRO 3 -5.280 9.258 9.812 18 HG2 PRO 3 2HG PRO 3 -3.788 6.910 11.058 19 HG3 PRO 3 3HG PRO 3 -5.347 7.631 11.589 20 HD2 PRO 3 2HD PRO 3 -5.331 5.471 9.922 21 HD3 PRO 3 3HD PRO 3 -6.486 6.781 9.776 22 H VAL 4 H VAL 4 -2.952 5.883 7.858 23 HA VAL 4 HA VAL 4 -0.121 6.806 8.055 24 HB VAL 4 HB VAL 4 0.261 4.360 8.645 25 HG11 VAL 4 1HG1 VAL 4 -1.370 6.065 10.591 26 HG12 VAL 4 2HG1 VAL 4 -0.281 4.734 11.042 27 HG13 VAL 4 3HG1 VAL 4 0.374 6.211 10.307 28 HG21 VAL 4 3HG2 VAL 4 -2.044 3.542 7.966 29 HG22 VAL 4 1HG2 VAL 4 -1.535 3.060 9.589 30 HG23 VAL 4 2HG2 VAL 4 -2.695 4.377 9.392 31 H VAL 5 H VAL 5 -2.551 5.668 5.967 32 HA VAL 5 HA VAL 5 -2.644 4.492 4.039 33 HB VAL 5 HB VAL 5 -0.274 6.338 3.876 34 HG11 VAL 5 1HG1 VAL 5 -1.297 4.686 1.544 35 HG12 VAL 5 2HG1 VAL 5 -0.292 6.149 1.401 36 HG13 VAL 5 3HG1 VAL 5 0.356 4.721 2.217 37 HG21 VAL 5 3HG2 VAL 5 -2.613 7.188 4.051 38 HG22 VAL 5 1HG2 VAL 5 -1.838 7.644 2.526 39 HG23 VAL 5 2HG2 VAL 5 -3.020 6.319 2.559 40 H HIS 6 H HIS 6 -0.898 3.198 6.284 41 HA HIS 6 HA HIS 6 0.526 1.514 6.521 42 HB2 HIS 6 2HB HIS 6 -1.136 0.440 4.199 43 HB3 HIS 6 3HB HIS 6 -0.068 -0.506 5.193 44 HD1 HIS 6 1HD HIS 6 -3.239 -1.077 5.054 45 HD2 HIS 6 2HD HIS 6 -1.064 0.982 8.001 46 HE1 HIS 6 1HE HIS 6 -4.609 -1.219 7.208 47 H PHE 7 H PHE 7 1.571 3.667 5.032 48 HA PHE 7 HA PHE 7 3.189 4.318 3.658 49 HB2 PHE 7 2HB PHE 7 4.028 1.856 4.968 50 HB3 PHE 7 3HB PHE 7 4.838 2.063 3.446 51 HD1 PHE 7 1HD PHE 7 4.283 3.532 6.784 52 HD2 PHE 7 2HD PHE 7 6.329 3.954 3.025 53 HE1 PHE 7 1HE PHE 7 5.821 5.207 7.813 54 HE2 PHE 7 2HE PHE 7 7.847 5.657 4.038 55 HZ PHE 7 HZ PHE 7 7.598 6.268 6.436 56 H PHE 8 H PHE 8 1.031 2.316 2.424 57 HA PHE 8 HA PHE 8 0.548 1.240 0.517 58 HB2 PHE 8 2HB PHE 8 0.495 3.703 -0.085 59 HB3 PHE 8 3HB PHE 8 2.038 3.473 -0.884 60 HD1 PHE 8 2HD PHE 8 2.160 1.936 -2.911 61 HD2 PHE 8 1HD PHE 8 -1.578 2.950 -1.033 62 HE1 PHE 8 2HE PHE 8 0.958 1.172 -4.922 63 HE2 PHE 8 1HE PHE 8 -2.791 2.228 -3.076 64 HZ PHE 8 HZ PHE 8 -1.531 1.326 -5.021 65 H LYS 9 H LYS 9 2.080 -0.484 1.309 66 HA LYS 9 HA LYS 9 4.567 -0.697 -0.305 67 HB2 LYS 9 2HB LYS 9 3.280 -2.618 1.682 68 HB3 LYS 9 3HB LYS 9 4.677 -3.011 0.715 69 HG2 LYS 9 2HG LYS 9 5.820 -2.322 2.509 70 HG3 LYS 9 3HG LYS 9 5.701 -0.780 1.666 71 HD2 LYS 9 2HD LYS 9 5.216 -0.476 4.008 72 HD3 LYS 9 3HD LYS 9 3.737 -0.203 3.088 73 HE2 LYS 9 2HE LYS 9 4.161 -3.031 3.924 74 HE3 LYS 9 3HE LYS 9 4.079 -1.910 5.292 75 HZ1 LYS 9 3HZ LYS 9 1.923 -2.765 4.765 76 HZ2 LYS 9 1HZ LYS 9 1.968 -1.146 4.469 77 HZ3 LYS 9 2HZ LYS 9 2.008 -2.203 3.221 78 H ASN 10 H ASN 10 2.654 -0.359 -2.182 79 HA ASN 10 HA ASN 10 1.349 -1.263 -3.808 80 HB2 ASN 10 2HB ASN 10 4.085 -2.502 -4.101 81 HB3 ASN 10 3HB ASN 10 2.824 -2.472 -5.345 82 HD21 ASN 10 1HD2 ASN 10 4.330 -1.260 -6.663 83 HD22 ASN 10 2HD2 ASN 10 4.634 0.417 -6.204 84 H ILE 11 H ILE 11 0.216 -2.493 -1.910 85 HA ILE 11 HA ILE 11 0.585 -5.392 -2.003 86 HB ILE 11 HB ILE 11 -1.395 -5.312 -0.338 87 HG12 ILE 11 2HG1 ILE 11 -1.679 -2.764 -0.961 88 HG13 ILE 11 3HG1 ILE 11 -1.972 -3.368 0.664 89 HG21 ILE 11 1HG2 ILE 11 0.226 -4.894 1.481 90 HG22 ILE 11 2HG2 ILE 11 0.859 -5.968 0.224 91 HG23 ILE 11 3HG2 ILE 11 1.394 -4.284 0.280 92 HD11 ILE 11 3HD1 ILE 11 -0.638 -1.217 0.583 93 HD12 ILE 11 1HD1 ILE 11 0.133 -2.524 1.498 94 HD13 ILE 11 2HD1 ILE 11 0.712 -2.125 -0.116 95 H VAL 12 H VAL 12 -0.542 -3.702 -4.319 96 HA VAL 12 HA VAL 12 -2.989 -5.303 -4.790 97 HB VAL 12 HB VAL 12 -3.859 -3.253 -4.787 98 HG11 VAL 12 1HG1 VAL 12 -2.803 -1.161 -5.612 99 HG12 VAL 12 2HG1 VAL 12 -1.972 -1.889 -4.244 100 HG13 VAL 12 3HG1 VAL 12 -1.294 -2.044 -5.885 101 HG21 VAL 12 3HG2 VAL 12 -4.403 -2.500 -6.961 102 HG22 VAL 12 1HG2 VAL 12 -2.908 -3.120 -7.667 103 HG23 VAL 12 2HG2 VAL 12 -4.157 -4.250 -7.095 104 H THR 13 H THR 13 -0.727 -3.589 -7.015 105 HA THR 13 HA THR 13 0.319 -4.148 -8.813 106 HB THR 13 HB THR 13 1.925 -5.676 -8.563 107 HG1 THR 13 1HG THR 13 0.066 -7.308 -7.168 108 HG21 THR 13 1HG2 THR 13 1.051 -5.660 -5.690 109 HG22 THR 13 2HG2 THR 13 2.683 -5.810 -6.346 110 HG23 THR 13 3HG2 THR 13 1.815 -4.275 -6.521 111 HA PRO 14 HA PRO 14 -2.163 -6.473 -11.640 112 HB2 PRO 14 2HB PRO 14 -0.555 -7.906 -13.319 113 HB3 PRO 14 3HB PRO 14 -0.668 -6.119 -13.363 114 HG2 PRO 14 2HG PRO 14 1.486 -7.833 -12.143 115 HG3 PRO 14 3HG PRO 14 1.646 -6.278 -13.013 116 HD2 PRO 14 2HD PRO 14 1.631 -6.633 -10.259 117 HD3 PRO 14 3HD PRO 14 1.256 -5.071 -11.065 118 H ARG 15 H ARG 15 -3.368 -7.907 -10.518 119 HA ARG 15 HA ARG 15 -2.285 -10.632 -10.048 120 HB2 ARG 15 2HB ARG 15 -3.848 -10.650 -8.033 121 HB3 ARG 15 3HB ARG 15 -2.313 -9.787 -7.865 122 HG2 ARG 15 2HG ARG 15 -3.303 -7.675 -7.953 123 HG3 ARG 15 3HG ARG 15 -4.718 -8.248 -8.809 124 HD2 ARG 15 2HD ARG 15 -5.660 -7.884 -6.807 125 HD3 ARG 15 3HD ARG 15 -5.237 -9.596 -6.638 126 HE ARG 15 HE ARG 15 -3.091 -7.964 -5.677 127 HH11 ARG 15 2HH2 ARG 15 -6.443 -8.791 -4.936 128 HH12 ARG 15 1HH2 ARG 15 -6.342 -8.479 -3.239 129 HH21 ARG 15 1HH1 ARG 15 -2.939 -7.481 -3.345 130 HH22 ARG 15 2HH1 ARG 15 -4.276 -7.770 -2.321 131 H THR 16 H THR 16 -3.566 -12.166 -11.149 132 HA THR 16 HA THR 16 -6.384 -11.530 -11.585 133 HB THR 16 HB THR 16 -6.096 -12.186 -14.019 134 HG1 THR 16 1HG THR 16 -3.384 -11.638 -13.390 135 HG21 THR 16 1HG2 THR 16 -4.664 -9.595 -13.280 136 HG22 THR 16 2HG2 THR 16 -5.524 -9.966 -14.783 137 HG23 THR 16 3HG2 THR 16 -6.429 -9.802 -13.265 138 HA PRO 17 HA PRO 17 -6.410 -15.936 -10.881 139 HB2 PRO 17 2HB PRO 17 -8.877 -16.630 -11.766 140 HB3 PRO 17 3HB PRO 17 -8.679 -15.547 -10.349 141 HG2 PRO 17 2HG PRO 17 -9.214 -14.765 -13.236 142 HG3 PRO 17 3HG PRO 17 -10.061 -14.195 -11.762 143 HD2 PRO 17 2HD PRO 17 -8.008 -12.800 -12.953 144 HD3 PRO 17 3HD PRO 17 -8.290 -12.769 -11.184 Start of MODEL 12 1 H1 GLU 1 H1 GLU 1 -9.017 8.639 7.791 2 H2 GLU 1 H2 GLU 1 -10.522 8.786 7.076 3 H3 GLU 1 H3 GLU 1 -10.139 7.459 8.001 4 HA GLU 1 HA GLU 1 -9.706 6.513 6.028 5 HB2 GLU 1 2HB GLU 1 -9.159 9.346 5.075 6 HB3 GLU 1 3HB GLU 1 -8.756 7.893 4.126 7 HG2 GLU 1 2HG GLU 1 -11.170 7.118 4.547 8 HG3 GLU 1 3HG GLU 1 -11.501 8.757 5.125 9 H ASN 2 H ASN 2 -8.068 5.278 6.519 10 HA ASN 2 HA ASN 2 -6.209 4.991 7.956 11 HB2 ASN 2 2HB ASN 2 -5.383 5.003 5.018 12 HB3 ASN 2 3HB ASN 2 -4.730 3.951 6.286 13 HD21 ASN 2 1HD2 ASN 2 -6.225 3.338 3.648 14 HD22 ASN 2 2HD2 ASN 2 -7.580 2.371 4.194 15 HA PRO 3 HA PRO 3 -4.029 8.999 7.778 16 HB2 PRO 3 2HB PRO 3 -3.375 9.300 10.441 17 HB3 PRO 3 3HB PRO 3 -5.007 9.626 9.781 18 HG2 PRO 3 2HG PRO 3 -4.008 7.076 11.090 19 HG3 PRO 3 3HG PRO 3 -5.501 7.996 11.466 20 HD2 PRO 3 2HD PRO 3 -5.544 5.832 9.829 21 HD3 PRO 3 3HD PRO 3 -6.557 7.266 9.468 22 H VAL 4 H VAL 4 -2.910 6.045 8.004 23 HA VAL 4 HA VAL 4 -0.043 6.850 8.007 24 HB VAL 4 HB VAL 4 0.402 4.596 8.829 25 HG11 VAL 4 1HG1 VAL 4 -0.303 4.999 11.139 26 HG12 VAL 4 2HG1 VAL 4 0.036 6.567 10.379 27 HG13 VAL 4 3HG1 VAL 4 -1.641 6.031 10.592 28 HG21 VAL 4 3HG2 VAL 4 -1.538 3.323 9.921 29 HG22 VAL 4 1HG2 VAL 4 -2.621 4.250 8.877 30 HG23 VAL 4 2HG2 VAL 4 -1.383 3.185 8.181 31 H VAL 5 H VAL 5 -2.591 5.555 6.155 32 HA VAL 5 HA VAL 5 -2.814 4.341 4.243 33 HB VAL 5 HB VAL 5 -0.494 6.249 3.850 34 HG11 VAL 5 1HG1 VAL 5 -0.773 6.025 1.383 35 HG12 VAL 5 2HG1 VAL 5 0.015 4.653 2.169 36 HG13 VAL 5 3HG1 VAL 5 -1.696 4.527 1.665 37 HG21 VAL 5 3HG2 VAL 5 -2.220 7.474 2.555 38 HG22 VAL 5 1HG2 VAL 5 -3.387 6.179 2.900 39 HG23 VAL 5 2HG2 VAL 5 -2.728 7.172 4.219 40 H HIS 6 H HIS 6 -0.940 3.151 6.352 41 HA HIS 6 HA HIS 6 0.540 1.539 6.598 42 HB2 HIS 6 2HB HIS 6 -1.079 0.389 4.286 43 HB3 HIS 6 3HB HIS 6 0.037 -0.524 5.255 44 HD1 HIS 6 1HD HIS 6 -3.206 -1.037 5.099 45 HD2 HIS 6 2HD HIS 6 -0.918 0.772 8.123 46 HE1 HIS 6 1HE HIS 6 -4.531 -1.293 7.272 47 H PHE 7 H PHE 7 1.476 3.735 4.981 48 HA PHE 7 HA PHE 7 3.068 4.380 3.549 49 HB2 PHE 7 2HB PHE 7 4.038 2.091 5.057 50 HB3 PHE 7 3HB PHE 7 4.814 2.180 3.509 51 HD1 PHE 7 1HD PHE 7 3.710 4.684 6.119 52 HD2 PHE 7 2HD PHE 7 6.897 3.284 3.571 53 HE1 PHE 7 1HE PHE 7 5.203 6.455 7.006 54 HE2 PHE 7 2HE PHE 7 8.387 5.049 4.472 55 HZ PHE 7 HZ PHE 7 7.544 6.637 6.189 56 H PHE 8 H PHE 8 0.970 2.324 2.540 57 HA PHE 8 HA PHE 8 0.409 1.086 0.741 58 HB2 PHE 8 2HB PHE 8 0.143 3.528 0.139 59 HB3 PHE 8 3HB PHE 8 1.622 3.402 -0.793 60 HD1 PHE 8 1HD PHE 8 -1.778 1.884 -0.336 61 HD2 PHE 8 2HD PHE 8 1.474 2.622 -3.069 62 HE1 PHE 8 1HE PHE 8 -3.180 1.082 -2.222 63 HE2 PHE 8 2HE PHE 8 0.062 1.854 -4.953 64 HZ PHE 8 HZ PHE 8 -2.272 1.087 -4.536 65 H LYS 9 H LYS 9 2.101 -0.558 1.347 66 HA LYS 9 HA LYS 9 4.499 -0.574 -0.340 67 HB2 LYS 9 2HB LYS 9 3.362 -2.595 1.615 68 HB3 LYS 9 3HB LYS 9 4.745 -2.950 0.607 69 HG2 LYS 9 2HG LYS 9 5.928 -2.228 2.377 70 HG3 LYS 9 3HG LYS 9 5.731 -0.681 1.547 71 HD2 LYS 9 2HD LYS 9 5.208 -0.334 3.874 72 HD3 LYS 9 3HD LYS 9 3.691 -0.292 2.965 73 HE2 LYS 9 2HE LYS 9 3.624 -2.890 3.515 74 HE3 LYS 9 3HE LYS 9 4.811 -2.486 4.756 75 HZ1 LYS 9 3HZ LYS 9 3.218 -0.938 5.667 76 HZ2 LYS 9 1HZ LYS 9 2.174 -1.216 4.453 77 HZ3 LYS 9 2HZ LYS 9 2.498 -2.427 5.539 78 H ASN 10 H ASN 10 2.441 -0.346 -2.195 79 HA ASN 10 HA ASN 10 1.248 -1.301 -3.813 80 HB2 ASN 10 2HB ASN 10 4.068 -2.289 -4.116 81 HB3 ASN 10 3HB ASN 10 2.810 -2.430 -5.358 82 HD21 ASN 10 1HD2 ASN 10 4.429 -1.100 -6.530 83 HD22 ASN 10 2HD2 ASN 10 4.343 0.635 -6.222 84 H ILE 11 H ILE 11 0.263 -2.569 -1.858 85 HA ILE 11 HA ILE 11 0.605 -5.479 -2.062 86 HB ILE 11 HB ILE 11 -1.229 -5.485 -0.285 87 HG12 ILE 11 2HG1 ILE 11 -1.664 -2.944 -0.860 88 HG13 ILE 11 3HG1 ILE 11 -1.877 -3.582 0.766 89 HG21 ILE 11 1HG2 ILE 11 0.446 -5.020 1.481 90 HG22 ILE 11 2HG2 ILE 11 1.047 -6.066 0.186 91 HG23 ILE 11 3HG2 ILE 11 1.548 -4.372 0.238 92 HD11 ILE 11 3HD1 ILE 11 0.748 -2.270 -0.059 93 HD12 ILE 11 1HD1 ILE 11 -0.625 -1.359 0.598 94 HD13 ILE 11 2HD1 ILE 11 0.159 -2.625 1.562 95 H VAL 12 H VAL 12 -0.231 -4.133 -4.400 96 HA VAL 12 HA VAL 12 -2.747 -5.582 -4.881 97 HB VAL 12 HB VAL 12 -3.735 -3.568 -4.677 98 HG11 VAL 12 1HG1 VAL 12 -1.918 -2.115 -4.148 99 HG12 VAL 12 2HG1 VAL 12 -1.301 -2.146 -5.815 100 HG13 VAL 12 3HG1 VAL 12 -2.851 -1.373 -5.444 101 HG21 VAL 12 3HG2 VAL 12 -2.948 -3.221 -7.586 102 HG22 VAL 12 1HG2 VAL 12 -4.079 -4.469 -7.017 103 HG23 VAL 12 2HG2 VAL 12 -4.443 -2.752 -6.774 104 H THR 13 H THR 13 -0.750 -3.523 -7.110 105 HA THR 13 HA THR 13 0.178 -3.981 -9.019 106 HB THR 13 HB THR 13 2.011 -5.257 -8.890 107 HG1 THR 13 1HG THR 13 0.526 -7.071 -7.307 108 HG21 THR 13 1HG2 THR 13 2.948 -5.268 -6.720 109 HG22 THR 13 2HG2 THR 13 1.856 -3.871 -6.816 110 HG23 THR 13 3HG2 THR 13 1.363 -5.358 -5.957 111 HA PRO 14 HA PRO 14 -2.248 -6.454 -11.625 112 HB2 PRO 14 2HB PRO 14 -0.735 -7.649 -13.540 113 HB3 PRO 14 3HB PRO 14 -0.775 -5.875 -13.326 114 HG2 PRO 14 2HG PRO 14 1.306 -7.819 -12.288 115 HG3 PRO 14 3HG PRO 14 1.566 -6.270 -13.150 116 HD2 PRO 14 2HD PRO 14 1.643 -6.549 -10.427 117 HD3 PRO 14 3HD PRO 14 1.129 -5.021 -11.216 118 H ARG 15 H ARG 15 -2.725 -7.803 -9.604 119 HA ARG 15 HA ARG 15 -2.827 -10.613 -10.316 120 HB2 ARG 15 2HB ARG 15 -1.615 -11.392 -8.218 121 HB3 ARG 15 3HB ARG 15 -0.625 -10.828 -9.558 122 HG2 ARG 15 2HG ARG 15 -0.386 -8.639 -8.542 123 HG3 ARG 15 3HG ARG 15 -1.383 -9.111 -7.162 124 HD2 ARG 15 2HD ARG 15 1.090 -10.709 -7.897 125 HD3 ARG 15 3HD ARG 15 1.254 -9.155 -7.069 126 HE ARG 15 HE ARG 15 -0.649 -10.975 -5.845 127 HH11 ARG 15 2HH2 ARG 15 2.705 -9.878 -5.954 128 HH12 ARG 15 1HH2 ARG 15 3.085 -10.272 -4.316 129 HH21 ARG 15 1HH1 ARG 15 -0.169 -11.538 -3.616 130 HH22 ARG 15 2HH1 ARG 15 1.406 -11.266 -2.964 131 H THR 16 H THR 16 -4.957 -9.047 -9.980 132 HA THR 16 HA THR 16 -6.218 -10.247 -7.684 133 HB THR 16 HB THR 16 -5.036 -8.121 -6.838 134 HG1 THR 16 1HG THR 16 -7.077 -7.514 -5.735 135 HG21 THR 16 1HG2 THR 16 -5.667 -6.640 -8.759 136 HG22 THR 16 2HG2 THR 16 -7.356 -6.702 -8.201 137 HG23 THR 16 3HG2 THR 16 -6.103 -5.989 -7.168 138 HA PRO 17 HA PRO 17 -9.463 -9.641 -10.780 139 HB2 PRO 17 2HB PRO 17 -11.670 -10.423 -9.420 140 HB3 PRO 17 3HB PRO 17 -10.370 -11.596 -9.811 141 HG2 PRO 17 2HG PRO 17 -10.796 -10.081 -7.211 142 HG3 PRO 17 3HG PRO 17 -10.510 -11.839 -7.429 143 HD2 PRO 17 2HD PRO 17 -8.511 -10.052 -6.831 144 HD3 PRO 17 3HD PRO 17 -8.220 -11.509 -7.830 Start of MODEL 13 1 H1 GLU 1 H1 GLU 1 -9.039 8.579 8.135 2 H2 GLU 1 H2 GLU 1 -10.617 8.373 7.667 3 H3 GLU 1 H3 GLU 1 -9.736 7.095 8.247 4 HA GLU 1 HA GLU 1 -9.753 6.802 5.934 5 HB2 GLU 1 2HB GLU 1 -10.522 9.196 5.615 6 HB3 GLU 1 3HB GLU 1 -8.832 9.695 5.727 7 HG2 GLU 1 2HG GLU 1 -8.354 8.054 3.812 8 HG3 GLU 1 3HG GLU 1 -10.105 7.823 3.681 9 H ASN 2 H ASN 2 -8.183 5.383 6.839 10 HA ASN 2 HA ASN 2 -6.191 5.034 8.042 11 HB2 ASN 2 2HB ASN 2 -4.640 4.229 6.182 12 HB3 ASN 2 3HB ASN 2 -6.222 3.532 6.281 13 HD21 ASN 2 1HD2 ASN 2 -7.850 4.266 4.536 14 HD22 ASN 2 2HD2 ASN 2 -7.091 4.912 3.087 15 HA PRO 3 HA PRO 3 -3.961 8.987 7.819 16 HB2 PRO 3 2HB PRO 3 -3.380 9.309 10.484 17 HB3 PRO 3 3HB PRO 3 -5.002 9.631 9.798 18 HG2 PRO 3 2HG PRO 3 -4.030 7.088 11.140 19 HG3 PRO 3 3HG PRO 3 -5.517 8.025 11.503 20 HD2 PRO 3 2HD PRO 3 -5.550 5.851 9.876 21 HD3 PRO 3 3HD PRO 3 -6.576 7.279 9.519 22 H VAL 4 H VAL 4 -2.959 6.009 7.871 23 HA VAL 4 HA VAL 4 -0.073 6.701 8.132 24 HB VAL 4 HB VAL 4 0.229 4.369 8.837 25 HG11 VAL 4 1HG1 VAL 4 0.015 6.259 10.472 26 HG12 VAL 4 2HG1 VAL 4 -1.717 5.904 10.622 27 HG13 VAL 4 3HG1 VAL 4 -0.515 4.708 11.153 28 HG21 VAL 4 3HG2 VAL 4 -1.895 3.250 9.869 29 HG22 VAL 4 1HG2 VAL 4 -2.791 4.201 8.683 30 HG23 VAL 4 2HG2 VAL 4 -1.554 3.048 8.157 31 H VAL 5 H VAL 5 -2.547 5.610 6.037 32 HA VAL 5 HA VAL 5 -2.669 4.455 4.108 33 HB VAL 5 HB VAL 5 -0.224 6.227 3.920 34 HG11 VAL 5 1HG1 VAL 5 0.265 4.646 2.201 35 HG12 VAL 5 2HG1 VAL 5 -1.420 4.669 1.610 36 HG13 VAL 5 3HG1 VAL 5 -0.379 6.102 1.434 37 HG21 VAL 5 3HG2 VAL 5 -2.514 7.206 4.189 38 HG22 VAL 5 1HG2 VAL 5 -1.739 7.663 2.664 39 HG23 VAL 5 2HG2 VAL 5 -2.996 6.410 2.680 40 H HIS 6 H HIS 6 -0.963 3.107 6.311 41 HA HIS 6 HA HIS 6 0.482 1.429 6.521 42 HB2 HIS 6 2HB HIS 6 -1.186 0.395 4.184 43 HB3 HIS 6 3HB HIS 6 -0.091 -0.568 5.130 44 HD1 HIS 6 1HD HIS 6 -3.296 -1.097 4.982 45 HD2 HIS 6 2HD HIS 6 -1.052 0.754 8.011 46 HE1 HIS 6 1HE HIS 6 -4.627 -1.372 7.149 47 H PHE 7 H PHE 7 1.511 3.616 5.068 48 HA PHE 7 HA PHE 7 3.067 4.321 3.658 49 HB2 PHE 7 2HB PHE 7 3.990 1.863 4.925 50 HB3 PHE 7 3HB PHE 7 4.775 2.117 3.394 51 HD1 PHE 7 1HD PHE 7 6.000 4.224 2.919 52 HD2 PHE 7 2HD PHE 7 4.389 3.359 6.805 53 HE1 PHE 7 1HE PHE 7 7.479 5.980 3.916 54 HE2 PHE 7 2HE PHE 7 5.900 5.074 7.821 55 HZ PHE 7 HZ PHE 7 7.438 6.382 6.371 56 H PHE 8 H PHE 8 0.947 2.266 2.430 57 HA PHE 8 HA PHE 8 0.482 1.181 0.522 58 HB2 PHE 8 2HB PHE 8 0.248 3.580 -0.114 59 HB3 PHE 8 3HB PHE 8 1.864 3.532 -0.801 60 HD1 PHE 8 2HD PHE 8 -1.614 2.247 -1.086 61 HD2 PHE 8 1HD PHE 8 2.260 2.423 -2.964 62 HE1 PHE 8 2HE PHE 8 -2.602 1.430 -3.213 63 HE2 PHE 8 1HE PHE 8 1.285 1.587 -5.068 64 HZ PHE 8 HZ PHE 8 -1.156 1.095 -5.210 65 H LYS 9 H LYS 9 2.082 -0.488 1.293 66 HA LYS 9 HA LYS 9 4.561 -0.609 -0.338 67 HB2 LYS 9 2HB LYS 9 3.341 -2.636 1.589 68 HB3 LYS 9 3HB LYS 9 4.775 -2.905 0.642 69 HG2 LYS 9 2HG LYS 9 5.785 -2.263 2.544 70 HG3 LYS 9 3HG LYS 9 5.715 -0.730 1.679 71 HD2 LYS 9 2HD LYS 9 5.140 -0.367 3.963 72 HD3 LYS 9 3HD LYS 9 3.686 -0.129 3.007 73 HE2 LYS 9 2HE LYS 9 4.235 -2.880 4.147 74 HE3 LYS 9 3HE LYS 9 3.814 -1.597 5.291 75 HZ1 LYS 9 3HZ LYS 9 1.802 -1.227 4.007 76 HZ2 LYS 9 1HZ LYS 9 2.129 -2.544 3.076 77 HZ3 LYS 9 2HZ LYS 9 1.864 -2.718 4.686 78 H ASN 10 H ASN 10 2.630 -0.305 -2.201 79 HA ASN 10 HA ASN 10 1.321 -1.224 -3.814 80 HB2 ASN 10 2HB ASN 10 4.073 -2.418 -4.149 81 HB3 ASN 10 3HB ASN 10 2.800 -2.389 -5.380 82 HD21 ASN 10 1HD2 ASN 10 4.242 -1.135 -6.713 83 HD22 ASN 10 2HD2 ASN 10 4.559 0.532 -6.231 84 H ILE 11 H ILE 11 0.236 -2.482 -1.911 85 HA ILE 11 HA ILE 11 0.618 -5.380 -2.027 86 HB ILE 11 HB ILE 11 -1.349 -5.311 -0.339 87 HG12 ILE 11 2HG1 ILE 11 -1.630 -2.756 -0.930 88 HG13 ILE 11 3HG1 ILE 11 -1.904 -3.375 0.693 89 HG21 ILE 11 1HG2 ILE 11 1.455 -4.308 0.260 90 HG22 ILE 11 2HG2 ILE 11 0.292 -4.916 1.468 91 HG23 ILE 11 3HG2 ILE 11 0.903 -5.987 0.199 92 HD11 ILE 11 3HD1 ILE 11 -0.564 -1.229 0.613 93 HD12 ILE 11 1HD1 ILE 11 0.215 -2.544 1.510 94 HD13 ILE 11 2HD1 ILE 11 0.773 -2.135 -0.110 95 H VAL 12 H VAL 12 -0.502 -3.699 -4.325 96 HA VAL 12 HA VAL 12 -2.928 -5.307 -4.830 97 HB VAL 12 HB VAL 12 -3.813 -3.248 -4.788 98 HG11 VAL 12 1HG1 VAL 12 -1.282 -2.029 -5.952 99 HG12 VAL 12 2HG1 VAL 12 -2.798 -1.156 -5.666 100 HG13 VAL 12 3HG1 VAL 12 -1.933 -1.858 -4.303 101 HG21 VAL 12 3HG2 VAL 12 -2.936 -3.142 -7.692 102 HG22 VAL 12 1HG2 VAL 12 -4.146 -4.288 -7.071 103 HG23 VAL 12 2HG2 VAL 12 -4.424 -2.542 -6.957 104 H THR 13 H THR 13 -0.824 -3.542 -7.177 105 HA THR 13 HA THR 13 0.231 -4.178 -8.952 106 HB THR 13 HB THR 13 1.999 -5.404 -8.638 107 HG1 THR 13 1HG THR 13 2.056 -7.476 -7.733 108 HG21 THR 13 1HG2 THR 13 1.719 -4.184 -6.500 109 HG22 THR 13 2HG2 THR 13 1.117 -5.697 -5.772 110 HG23 THR 13 3HG2 THR 13 2.763 -5.610 -6.406 111 HA PRO 14 HA PRO 14 -2.158 -6.555 -11.649 112 HB2 PRO 14 2HB PRO 14 -0.540 -7.794 -13.464 113 HB3 PRO 14 3HB PRO 14 -0.671 -6.015 -13.335 114 HG2 PRO 14 2HG PRO 14 1.467 -7.813 -12.170 115 HG3 PRO 14 3HG PRO 14 1.671 -6.270 -13.056 116 HD2 PRO 14 2HD PRO 14 1.694 -6.484 -10.333 117 HD3 PRO 14 3HD PRO 14 1.101 -5.008 -11.162 118 H ARG 15 H ARG 15 -3.027 -7.901 -10.025 119 HA ARG 15 HA ARG 15 -2.552 -10.785 -10.454 120 HB2 ARG 15 2HB ARG 15 -2.501 -11.117 -7.927 121 HB3 ARG 15 3HB ARG 15 -1.023 -10.485 -8.663 122 HG2 ARG 15 2HG ARG 15 -1.250 -8.409 -7.771 123 HG3 ARG 15 3HG ARG 15 -3.006 -8.417 -7.832 124 HD2 ARG 15 2HD ARG 15 -2.690 -8.429 -5.601 125 HD3 ARG 15 3HD ARG 15 -2.919 -10.153 -5.912 126 HE ARG 15 HE ARG 15 -0.206 -9.812 -6.110 127 HH11 ARG 15 2HH2 ARG 15 -2.526 -8.762 -3.678 128 HH12 ARG 15 1HH2 ARG 15 -1.437 -8.782 -2.348 129 HH21 ARG 15 1HH1 ARG 15 1.303 -9.926 -4.331 130 HH22 ARG 15 2HH1 ARG 15 0.799 -9.516 -2.729 131 H THR 16 H THR 16 -4.734 -10.140 -11.529 132 HA THR 16 HA THR 16 -6.890 -10.220 -9.493 133 HB THR 16 HB THR 16 -8.112 -8.628 -11.021 134 HG1 THR 16 1HG THR 16 -6.909 -8.929 -12.876 135 HG21 THR 16 1HG2 THR 16 -5.472 -7.485 -9.997 136 HG22 THR 16 2HG2 THR 16 -6.992 -6.615 -10.256 137 HG23 THR 16 3HG2 THR 16 -6.879 -7.833 -8.968 138 HA PRO 17 HA PRO 17 -8.371 -13.350 -12.354 139 HB2 PRO 17 2HB PRO 17 -11.015 -13.428 -11.760 140 HB3 PRO 17 3HB PRO 17 -9.786 -13.967 -10.568 141 HG2 PRO 17 2HG PRO 17 -11.159 -11.264 -10.736 142 HG3 PRO 17 3HG PRO 17 -10.959 -12.311 -9.293 143 HD2 PRO 17 2HD PRO 17 -9.267 -10.224 -9.889 144 HD3 PRO 17 3HD PRO 17 -8.701 -11.704 -9.056 Start of MODEL 14 1 H1 GLU 1 H1 GLU 1 -9.232 8.604 11.607 2 H2 GLU 1 H2 GLU 1 -10.810 8.561 11.096 3 H3 GLU 1 H3 GLU 1 -10.043 7.196 11.648 4 HA GLU 1 HA GLU 1 -10.102 7.100 9.257 5 HB2 GLU 1 2HB GLU 1 -8.509 9.707 9.487 6 HB3 GLU 1 3HB GLU 1 -8.642 8.723 8.034 7 HG2 GLU 1 2HG GLU 1 -10.249 10.236 7.552 8 HG3 GLU 1 3HG GLU 1 -11.235 9.010 8.357 9 H ASN 2 H ASN 2 -7.771 6.827 7.999 10 HA ASN 2 HA ASN 2 -5.933 5.791 10.101 11 HB2 ASN 2 2HB ASN 2 -6.800 4.661 7.413 12 HB3 ASN 2 3HB ASN 2 -5.234 4.254 8.094 13 HD21 ASN 2 1HD2 ASN 2 -7.764 2.551 7.653 14 HD22 ASN 2 2HD2 ASN 2 -7.948 1.826 9.241 15 HA PRO 3 HA PRO 3 -3.725 9.010 7.645 16 HB2 PRO 3 2HB PRO 3 -2.506 10.347 9.668 17 HB3 PRO 3 3HB PRO 3 -4.257 10.519 9.359 18 HG2 PRO 3 2HG PRO 3 -2.918 8.683 11.377 19 HG3 PRO 3 3HG PRO 3 -4.250 9.853 11.660 20 HD2 PRO 3 2HD PRO 3 -4.705 7.195 11.179 21 HD3 PRO 3 3HD PRO 3 -5.819 8.471 10.596 22 H VAL 4 H VAL 4 -2.937 6.553 7.382 23 HA VAL 4 HA VAL 4 -0.038 6.504 7.808 24 HB VAL 4 HB VAL 4 -0.245 4.072 8.362 25 HG11 VAL 4 1HG1 VAL 4 -1.475 5.917 10.448 26 HG12 VAL 4 2HG1 VAL 4 -0.575 4.418 10.744 27 HG13 VAL 4 3HG1 VAL 4 0.256 5.832 10.068 28 HG21 VAL 4 3HG2 VAL 4 -2.611 3.636 7.734 29 HG22 VAL 4 1HG2 VAL 4 -2.274 3.211 9.410 30 HG23 VAL 4 2HG2 VAL 4 -3.135 4.711 9.056 31 H VAL 5 H VAL 5 -2.957 5.173 6.038 32 HA VAL 5 HA VAL 5 -3.134 4.125 4.073 33 HB VAL 5 HB VAL 5 -0.912 6.140 3.608 34 HG11 VAL 5 1HG1 VAL 5 -1.156 5.839 1.163 35 HG12 VAL 5 2HG1 VAL 5 -0.313 4.517 1.979 36 HG13 VAL 5 3HG1 VAL 5 -2.013 4.307 1.467 37 HG21 VAL 5 3HG2 VAL 5 -3.224 6.894 3.999 38 HG22 VAL 5 1HG2 VAL 5 -2.692 7.266 2.351 39 HG23 VAL 5 2HG2 VAL 5 -3.784 5.893 2.640 40 H HIS 6 H HIS 6 -1.151 3.083 6.191 41 HA HIS 6 HA HIS 6 0.327 1.458 6.425 42 HB2 HIS 6 2HB HIS 6 -0.854 0.128 3.971 43 HB3 HIS 6 3HB HIS 6 -0.228 -0.620 5.420 44 HD1 HIS 6 1HD HIS 6 -3.408 0.151 3.853 45 HD2 HIS 6 2HD HIS 6 -1.805 0.158 7.732 46 HE1 HIS 6 1HE HIS 6 -5.393 0.039 5.452 47 H PHE 7 H PHE 7 1.196 3.721 4.750 48 HA PHE 7 HA PHE 7 2.744 4.406 3.320 49 HB2 PHE 7 2HB PHE 7 3.836 2.135 4.795 50 HB3 PHE 7 3HB PHE 7 4.604 2.330 3.252 51 HD1 PHE 7 1HD PHE 7 3.797 4.062 6.442 52 HD2 PHE 7 2HD PHE 7 6.064 4.208 2.784 53 HE1 PHE 7 1HE PHE 7 5.166 5.922 7.365 54 HE2 PHE 7 2HE PHE 7 7.432 6.070 3.705 55 HZ PHE 7 HZ PHE 7 6.987 6.921 6.000 56 H PHE 8 H PHE 8 0.756 2.145 2.305 57 HA PHE 8 HA PHE 8 0.346 0.892 0.456 58 HB2 PHE 8 2HB PHE 8 -0.183 3.195 -0.232 59 HB3 PHE 8 3HB PHE 8 1.446 3.381 -0.875 60 HD1 PHE 8 1HD PHE 8 -1.542 1.083 -1.145 61 HD2 PHE 8 2HD PHE 8 1.773 2.950 -3.172 62 HE1 PHE 8 1HE PHE 8 -2.308 0.114 -3.299 63 HE2 PHE 8 2HE PHE 8 0.998 1.983 -5.323 64 HZ PHE 8 HZ PHE 8 -1.034 0.567 -5.391 65 H LYS 9 H LYS 9 2.176 -0.562 1.234 66 HA LYS 9 HA LYS 9 4.603 -0.498 -0.395 67 HB2 LYS 9 2HB LYS 9 3.528 -2.505 1.622 68 HB3 LYS 9 3HB LYS 9 4.968 -2.813 0.684 69 HG2 LYS 9 2HG LYS 9 6.027 -1.957 2.464 70 HG3 LYS 9 3HG LYS 9 5.777 -0.458 1.560 71 HD2 LYS 9 2HD LYS 9 5.133 -0.040 3.840 72 HD3 LYS 9 3HD LYS 9 3.650 -0.148 2.879 73 HE2 LYS 9 2HE LYS 9 3.809 -2.739 3.571 74 HE3 LYS 9 3HE LYS 9 4.835 -2.114 4.864 75 HZ1 LYS 9 3HZ LYS 9 2.979 -0.639 5.449 76 HZ2 LYS 9 1HZ LYS 9 2.069 -1.268 4.280 77 HZ3 LYS 9 2HZ LYS 9 2.523 -2.233 5.549 78 H ASN 10 H ASN 10 2.506 -0.524 -2.286 79 HA ASN 10 HA ASN 10 1.412 -1.663 -3.823 80 HB2 ASN 10 2HB ASN 10 4.312 -2.260 -4.047 81 HB3 ASN 10 3HB ASN 10 3.190 -3.061 -5.143 82 HD21 ASN 10 1HD2 ASN 10 5.190 -0.981 -5.724 83 HD22 ASN 10 2HD2 ASN 10 4.157 0.107 -6.652 84 H ILE 11 H ILE 11 0.407 -2.768 -1.872 85 HA ILE 11 HA ILE 11 0.834 -5.701 -1.888 86 HB ILE 11 HB ILE 11 -0.915 -5.680 -0.061 87 HG12 ILE 11 2HG1 ILE 11 -1.478 -3.191 -0.726 88 HG13 ILE 11 3HG1 ILE 11 -1.611 -3.755 0.936 89 HG21 ILE 11 1HG2 ILE 11 1.382 -6.158 0.382 90 HG22 ILE 11 2HG2 ILE 11 1.842 -4.456 0.311 91 HG23 ILE 11 3HG2 ILE 11 0.805 -5.051 1.636 92 HD11 ILE 11 3HD1 ILE 11 -0.452 -1.490 0.586 93 HD12 ILE 11 1HD1 ILE 11 0.389 -2.663 1.619 94 HD13 ILE 11 2HD1 ILE 11 0.939 -2.403 -0.035 95 H VAL 12 H VAL 12 0.025 -4.553 -4.250 96 HA VAL 12 HA VAL 12 -2.587 -5.859 -4.594 97 HB VAL 12 HB VAL 12 -3.434 -3.754 -4.401 98 HG11 VAL 12 1HG1 VAL 12 -2.548 -1.671 -5.351 99 HG12 VAL 12 2HG1 VAL 12 -1.464 -2.389 -4.162 100 HG13 VAL 12 3HG1 VAL 12 -1.100 -2.520 -5.902 101 HG21 VAL 12 3HG2 VAL 12 -4.045 -4.799 -6.610 102 HG22 VAL 12 1HG2 VAL 12 -4.235 -3.037 -6.541 103 HG23 VAL 12 2HG2 VAL 12 -2.842 -3.738 -7.373 104 H THR 13 H THR 13 -0.058 -4.138 -6.464 105 HA THR 13 HA THR 13 0.735 -4.485 -8.532 106 HB THR 13 HB THR 13 2.112 -6.441 -8.503 107 HG1 THR 13 1HG THR 13 0.287 -7.681 -7.287 108 HG21 THR 13 1HG2 THR 13 2.588 -4.439 -7.018 109 HG22 THR 13 2HG2 THR 13 1.871 -5.401 -5.695 110 HG23 THR 13 3HG2 THR 13 3.345 -5.965 -6.496 111 HA PRO 14 HA PRO 14 -2.641 -6.821 -10.566 112 HB2 PRO 14 2HB PRO 14 -3.328 -5.053 -12.510 113 HB3 PRO 14 3HB PRO 14 -3.852 -4.862 -10.810 114 HG2 PRO 14 2HG PRO 14 -1.533 -3.494 -12.197 115 HG3 PRO 14 3HG PRO 14 -2.788 -2.765 -11.144 116 HD2 PRO 14 2HD PRO 14 -0.282 -3.519 -10.256 117 HD3 PRO 14 3HD PRO 14 -1.721 -3.516 -9.203 118 H ARG 15 H ARG 15 -0.703 -8.098 -10.899 119 HA ARG 15 HA ARG 15 0.762 -9.308 -12.025 120 HB2 ARG 15 2HB ARG 15 -1.425 -9.658 -13.362 121 HB3 ARG 15 3HB ARG 15 -0.685 -8.604 -14.580 122 HG2 ARG 15 2HG ARG 15 1.412 -10.306 -14.019 123 HG3 ARG 15 3HG ARG 15 0.058 -11.390 -13.706 124 HD2 ARG 15 2HD ARG 15 0.292 -9.735 -16.247 125 HD3 ARG 15 3HD ARG 15 1.118 -11.292 -16.045 126 HE ARG 15 HE ARG 15 -1.724 -11.408 -15.454 127 HH11 ARG 15 2HH2 ARG 15 0.677 -11.520 -18.027 128 HH12 ARG 15 1HH2 ARG 15 -0.193 -12.608 -19.049 129 HH21 ARG 15 1HH1 ARG 15 -2.957 -12.872 -16.817 130 HH22 ARG 15 2HH1 ARG 15 -2.329 -13.366 -18.345 131 H THR 16 H THR 16 1.991 -7.188 -11.336 132 HA THR 16 HA THR 16 2.903 -5.559 -13.561 133 HB THR 16 HB THR 16 4.153 -4.399 -11.766 134 HG1 THR 16 1HG THR 16 4.766 -6.075 -10.491 135 HG21 THR 16 1HG2 THR 16 1.331 -5.202 -10.878 136 HG22 THR 16 2HG2 THR 16 2.224 -3.738 -10.389 137 HG23 THR 16 3HG2 THR 16 1.710 -3.948 -12.076 138 HA PRO 17 HA PRO 17 6.790 -7.914 -13.887 139 HB2 PRO 17 2HB PRO 17 8.418 -6.094 -15.030 140 HB3 PRO 17 3HB PRO 17 7.020 -6.749 -15.942 141 HG2 PRO 17 2HG PRO 17 7.193 -4.124 -14.436 142 HG3 PRO 17 3HG PRO 17 6.569 -4.412 -16.093 143 HD2 PRO 17 2HD PRO 17 4.988 -4.284 -13.804 144 HD3 PRO 17 3HD PRO 17 4.524 -5.192 -15.276 Start of MODEL 15 1 H1 GLU 1 H1 GLU 1 -9.758 5.578 10.295 2 H2 GLU 1 H2 GLU 1 -11.266 5.717 9.597 3 H3 GLU 1 H3 GLU 1 -10.385 4.306 9.499 4 HA GLU 1 HA GLU 1 -10.130 5.325 7.416 5 HB2 GLU 1 2HB GLU 1 -9.434 7.766 9.100 6 HB3 GLU 1 3HB GLU 1 -9.089 7.638 7.362 7 HG2 GLU 1 2HG GLU 1 -11.473 7.254 6.884 8 HG3 GLU 1 3HG GLU 1 -11.857 7.380 8.609 9 H ASN 2 H ASN 2 -7.754 6.088 6.542 10 HA ASN 2 HA ASN 2 -5.879 4.468 8.210 11 HB2 ASN 2 2HB ASN 2 -5.948 4.738 5.176 12 HB3 ASN 2 3HB ASN 2 -4.885 3.695 6.129 13 HD21 ASN 2 1HD2 ASN 2 -6.423 2.646 4.021 14 HD22 ASN 2 2HD2 ASN 2 -7.689 1.659 4.730 15 HA PRO 3 HA PRO 3 -4.281 8.768 7.490 16 HB2 PRO 3 2HB PRO 3 -3.527 9.484 10.030 17 HB3 PRO 3 3HB PRO 3 -5.230 9.530 9.479 18 HG2 PRO 3 2HG PRO 3 -3.832 7.289 10.982 19 HG3 PRO 3 3HG PRO 3 -5.383 8.093 11.396 20 HD2 PRO 3 2HD PRO 3 -5.331 5.750 10.017 21 HD3 PRO 3 3HD PRO 3 -6.513 7.037 9.616 22 H VAL 4 H VAL 4 -2.916 5.952 7.865 23 HA VAL 4 HA VAL 4 -0.118 6.958 7.787 24 HB VAL 4 HB VAL 4 0.401 4.631 8.527 25 HG11 VAL 4 1HG1 VAL 4 0.259 6.558 10.126 26 HG12 VAL 4 2HG1 VAL 4 -1.457 6.211 10.384 27 HG13 VAL 4 3HG1 VAL 4 -0.230 5.033 10.898 28 HG21 VAL 4 3HG2 VAL 4 -1.188 3.080 9.218 29 HG22 VAL 4 1HG2 VAL 4 -2.453 4.295 9.460 30 HG23 VAL 4 2HG2 VAL 4 -2.032 3.775 7.828 31 H VAL 5 H VAL 5 -2.650 5.558 5.966 32 HA VAL 5 HA VAL 5 -2.837 4.283 4.100 33 HB VAL 5 HB VAL 5 -0.582 6.243 3.655 34 HG11 VAL 5 1HG1 VAL 5 0.017 4.596 2.047 35 HG12 VAL 5 2HG1 VAL 5 -1.676 4.412 1.506 36 HG13 VAL 5 3HG1 VAL 5 -0.784 5.923 1.198 37 HG21 VAL 5 3HG2 VAL 5 -2.347 7.341 2.282 38 HG22 VAL 5 1HG2 VAL 5 -3.462 6.022 2.697 39 HG23 VAL 5 2HG2 VAL 5 -2.841 7.100 3.966 40 H HIS 6 H HIS 6 -0.901 3.204 6.261 41 HA HIS 6 HA HIS 6 0.613 1.605 6.505 42 HB2 HIS 6 2HB HIS 6 -1.003 0.355 4.241 43 HB3 HIS 6 3HB HIS 6 0.101 -0.491 5.284 44 HD1 HIS 6 1HD HIS 6 -3.170 -0.983 5.060 45 HD2 HIS 6 2HD HIS 6 -0.885 0.852 8.072 46 HE1 HIS 6 1HE HIS 6 -4.519 -1.184 7.224 47 H PHE 7 H PHE 7 1.483 3.770 4.840 48 HA PHE 7 HA PHE 7 3.038 4.409 3.371 49 HB2 PHE 7 2HB PHE 7 4.033 2.147 4.891 50 HB3 PHE 7 3HB PHE 7 4.801 2.217 3.337 51 HD1 PHE 7 1HD PHE 7 4.193 4.100 6.475 52 HD2 PHE 7 2HD PHE 7 6.308 4.025 2.725 53 HE1 PHE 7 1HE PHE 7 5.696 5.911 7.287 54 HE2 PHE 7 2HE PHE 7 7.805 5.843 3.533 55 HZ PHE 7 HZ PHE 7 7.504 6.778 5.817 56 H PHE 8 H PHE 8 0.962 2.289 2.364 57 HA PHE 8 HA PHE 8 0.413 1.102 0.527 58 HB2 PHE 8 2HB PHE 8 0.399 3.633 -0.078 59 HB3 PHE 8 3HB PHE 8 1.741 3.250 -1.127 60 HD1 PHE 8 1HD PHE 8 1.341 1.414 -2.970 61 HD2 PHE 8 2HD PHE 8 -1.834 3.222 -0.673 62 HE1 PHE 8 1HE PHE 8 -0.312 0.617 -4.621 63 HE2 PHE 8 2HE PHE 8 -3.480 2.455 -2.356 64 HZ PHE 8 HZ PHE 8 -2.728 1.136 -4.325 65 H LYS 9 H LYS 9 2.087 -0.562 1.259 66 HA LYS 9 HA LYS 9 4.529 -0.663 -0.389 67 HB2 LYS 9 2HB LYS 9 3.352 -2.686 1.573 68 HB3 LYS 9 3HB LYS 9 4.799 -2.956 0.653 69 HG2 LYS 9 2HG LYS 9 5.709 -2.291 2.610 70 HG3 LYS 9 3HG LYS 9 5.778 -0.839 1.621 71 HD2 LYS 9 2HD LYS 9 5.165 -0.194 3.796 72 HD3 LYS 9 3HD LYS 9 3.725 -0.010 2.817 73 HE2 LYS 9 2HE LYS 9 4.270 -2.544 4.441 74 HE3 LYS 9 3HE LYS 9 3.638 -1.089 5.222 75 HZ1 LYS 9 3HZ LYS 9 2.276 -2.613 3.113 76 HZ2 LYS 9 1HZ LYS 9 1.853 -2.479 4.691 77 HZ3 LYS 9 2HZ LYS 9 1.771 -1.160 3.725 78 H ASN 10 H ASN 10 2.364 -0.525 -2.212 79 HA ASN 10 HA ASN 10 1.212 -1.552 -3.775 80 HB2 ASN 10 2HB ASN 10 4.081 -2.292 -4.085 81 HB3 ASN 10 3HB ASN 10 2.873 -2.848 -5.252 82 HD21 ASN 10 1HD2 ASN 10 5.013 -0.963 -5.733 83 HD22 ASN 10 2HD2 ASN 10 4.075 0.378 -6.398 84 H ILE 11 H ILE 11 0.292 -2.737 -1.779 85 HA ILE 11 HA ILE 11 0.671 -5.648 -1.880 86 HB ILE 11 HB ILE 11 -1.170 -5.617 -0.112 87 HG12 ILE 11 2HG1 ILE 11 -1.604 -3.080 -0.748 88 HG13 ILE 11 3HG1 ILE 11 -1.831 -3.690 0.887 89 HG21 ILE 11 1HG2 ILE 11 1.599 -4.453 0.379 90 HG22 ILE 11 2HG2 ILE 11 0.509 -5.101 1.636 91 HG23 ILE 11 3HG2 ILE 11 1.127 -6.156 0.360 92 HD11 ILE 11 3HD1 ILE 11 0.229 -2.738 1.672 93 HD12 ILE 11 1HD1 ILE 11 0.787 -2.379 0.039 94 HD13 ILE 11 2HD1 ILE 11 -0.580 -1.477 0.723 95 H VAL 12 H VAL 12 -0.050 -4.607 -4.273 96 HA VAL 12 HA VAL 12 -2.661 -5.890 -4.723 97 HB VAL 12 HB VAL 12 -3.180 -3.573 -4.377 98 HG11 VAL 12 1HG1 VAL 12 -1.267 -2.781 -6.585 99 HG12 VAL 12 2HG1 VAL 12 -2.390 -1.731 -5.715 100 HG13 VAL 12 3HG1 VAL 12 -1.068 -2.490 -4.841 101 HG21 VAL 12 3HG2 VAL 12 -4.743 -4.299 -5.874 102 HG22 VAL 12 1HG2 VAL 12 -4.034 -2.986 -6.826 103 HG23 VAL 12 2HG2 VAL 12 -3.581 -4.666 -7.145 104 H THR 13 H THR 13 0.215 -4.462 -6.243 105 HA THR 13 HA THR 13 1.038 -4.654 -8.358 106 HB THR 13 HB THR 13 2.314 -6.668 -8.389 107 HG1 THR 13 1HG THR 13 1.843 -8.410 -7.159 108 HG21 THR 13 1HG2 THR 13 1.909 -6.046 -5.480 109 HG22 THR 13 2HG2 THR 13 3.418 -6.480 -6.291 110 HG23 THR 13 3HG2 THR 13 2.702 -4.877 -6.577 111 HA PRO 14 HA PRO 14 -2.604 -6.832 -10.277 112 HB2 PRO 14 2HB PRO 14 -3.812 -4.835 -11.680 113 HB3 PRO 14 3HB PRO 14 -4.068 -5.081 -9.923 114 HG2 PRO 14 2HG PRO 14 -2.160 -3.133 -11.260 115 HG3 PRO 14 3HG PRO 14 -3.314 -2.814 -9.925 116 HD2 PRO 14 2HD PRO 14 -0.660 -3.340 -9.477 117 HD3 PRO 14 3HD PRO 14 -1.940 -3.891 -8.360 118 H ARG 15 H ARG 15 -0.907 -7.920 -11.409 119 HA ARG 15 HA ARG 15 -0.745 -7.103 -14.259 120 HB2 ARG 15 2HB ARG 15 1.506 -7.628 -12.319 121 HB3 ARG 15 3HB ARG 15 1.666 -8.275 -13.962 122 HG2 ARG 15 2HG ARG 15 1.458 -6.119 -14.968 123 HG3 ARG 15 3HG ARG 15 0.882 -5.382 -13.470 124 HD2 ARG 15 2HD ARG 15 3.148 -4.709 -13.895 125 HD3 ARG 15 3HD ARG 15 3.061 -5.681 -12.412 126 HE ARG 15 HE ARG 15 3.671 -7.529 -14.333 127 HH11 ARG 15 2HH2 ARG 15 5.119 -4.466 -13.354 128 HH12 ARG 15 1HH2 ARG 15 6.734 -4.884 -13.804 129 HH21 ARG 15 1HH1 ARG 15 5.841 -8.142 -14.929 130 HH22 ARG 15 2HH1 ARG 15 7.148 -7.037 -14.711 131 H THR 16 H THR 16 -1.749 -8.713 -15.337 132 HA THR 16 HA THR 16 -1.404 -11.499 -14.431 133 HB THR 16 HB THR 16 -3.878 -11.787 -15.074 134 HG1 THR 16 1HG THR 16 -3.897 -8.993 -14.557 135 HG21 THR 16 1HG2 THR 16 -3.111 -11.867 -12.719 136 HG22 THR 16 2HG2 THR 16 -3.249 -10.100 -12.603 137 HG23 THR 16 3HG2 THR 16 -4.700 -11.089 -12.860 138 HA PRO 17 HA PRO 17 -0.692 -11.856 -18.812 139 HB2 PRO 17 2HB PRO 17 -1.101 -14.501 -19.262 140 HB3 PRO 17 3HB PRO 17 0.249 -13.935 -18.223 141 HG2 PRO 17 2HG PRO 17 -2.484 -14.936 -17.356 142 HG3 PRO 17 3HG PRO 17 -0.878 -15.416 -16.720 143 HD2 PRO 17 2HD PRO 17 -2.467 -13.508 -15.526 144 HD3 PRO 17 3HD PRO 17 -0.677 -13.435 -15.476 Start of MODEL 16 1 H1 GLU 1 H1 GLU 1 -9.467 8.240 7.674 2 H2 GLU 1 H2 GLU 1 -10.946 7.976 6.970 3 H3 GLU 1 H3 GLU 1 -10.102 6.730 7.601 4 HA GLU 1 HA GLU 1 -9.707 6.508 5.349 5 HB2 GLU 1 2HB GLU 1 -9.168 9.509 5.305 6 HB3 GLU 1 3HB GLU 1 -8.796 8.373 4.002 7 HG2 GLU 1 2HG GLU 1 -10.822 9.089 3.254 8 HG3 GLU 1 3HG GLU 1 -11.346 7.706 4.222 9 H ASN 2 H ASN 2 -8.240 5.230 6.553 10 HA ASN 2 HA ASN 2 -6.317 4.905 7.818 11 HB2 ASN 2 2HB ASN 2 -5.587 4.956 4.858 12 HB3 ASN 2 3HB ASN 2 -4.892 3.893 6.095 13 HD21 ASN 2 1HD2 ASN 2 -6.377 3.211 3.529 14 HD22 ASN 2 2HD2 ASN 2 -7.744 2.265 4.088 15 HA PRO 3 HA PRO 3 -4.199 8.959 7.544 16 HB2 PRO 3 2HB PRO 3 -3.558 9.356 10.199 17 HB3 PRO 3 3HB PRO 3 -5.192 9.633 9.523 18 HG2 PRO 3 2HG PRO 3 -4.156 7.137 10.909 19 HG3 PRO 3 3HG PRO 3 -5.660 8.050 11.262 20 HD2 PRO 3 2HD PRO 3 -5.689 5.842 9.686 21 HD3 PRO 3 3HD PRO 3 -6.706 7.260 9.277 22 H VAL 4 H VAL 4 -3.011 6.040 7.817 23 HA VAL 4 HA VAL 4 -0.166 6.917 7.837 24 HB VAL 4 HB VAL 4 0.319 4.676 8.712 25 HG11 VAL 4 1HG1 VAL 4 -0.368 5.149 11.018 26 HG12 VAL 4 2HG1 VAL 4 -0.029 6.691 10.207 27 HG13 VAL 4 3HG1 VAL 4 -1.707 6.169 10.450 28 HG21 VAL 4 3HG2 VAL 4 -2.704 4.345 8.946 29 HG22 VAL 4 1HG2 VAL 4 -1.568 3.316 8.054 30 HG23 VAL 4 2HG2 VAL 4 -1.519 3.362 9.810 31 H VAL 5 H VAL 5 -2.655 5.522 5.983 32 HA VAL 5 HA VAL 5 -2.818 4.272 4.090 33 HB VAL 5 HB VAL 5 -0.524 6.211 3.703 34 HG11 VAL 5 1HG1 VAL 5 -0.749 5.948 1.238 35 HG12 VAL 5 2HG1 VAL 5 0.037 4.588 2.044 36 HG13 VAL 5 3HG1 VAL 5 -1.662 4.446 1.516 37 HG21 VAL 5 3HG2 VAL 5 -2.235 7.403 2.387 38 HG22 VAL 5 1HG2 VAL 5 -3.383 6.076 2.662 39 HG23 VAL 5 2HG2 VAL 5 -2.814 7.066 4.023 40 H HIS 6 H HIS 6 -0.919 3.148 6.252 41 HA HIS 6 HA HIS 6 0.602 1.561 6.499 42 HB2 HIS 6 2HB HIS 6 -1.038 0.338 4.238 43 HB3 HIS 6 3HB HIS 6 0.094 -0.532 5.227 44 HD1 HIS 6 1HD HIS 6 -3.152 -1.083 5.111 45 HD2 HIS 6 2HD HIS 6 -0.862 0.847 8.061 46 HE1 HIS 6 1HE HIS 6 -4.463 -1.274 7.298 47 H PHE 7 H PHE 7 1.483 3.729 4.886 48 HA PHE 7 HA PHE 7 3.044 4.401 3.432 49 HB2 PHE 7 2HB PHE 7 4.040 2.125 4.938 50 HB3 PHE 7 3HB PHE 7 4.833 2.236 3.399 51 HD1 PHE 7 1HD PHE 7 4.032 4.177 6.490 52 HD2 PHE 7 2HD PHE 7 6.475 3.933 2.947 53 HE1 PHE 7 1HE PHE 7 5.470 6.008 7.355 54 HE2 PHE 7 2HE PHE 7 7.914 5.765 3.818 55 HZ PHE 7 HZ PHE 7 7.414 6.799 6.022 56 H PHE 8 H PHE 8 0.999 2.277 2.378 57 HA PHE 8 HA PHE 8 0.506 1.053 0.537 58 HB2 PHE 8 2HB PHE 8 0.141 3.360 -0.205 59 HB3 PHE 8 3HB PHE 8 1.787 3.439 -0.822 60 HD1 PHE 8 1HD PHE 8 -1.463 1.585 -1.175 61 HD2 PHE 8 2HD PHE 8 2.270 2.669 -3.035 62 HE1 PHE 8 1HE PHE 8 -2.230 0.578 -3.313 63 HE2 PHE 8 2HE PHE 8 1.500 1.653 -5.167 64 HZ PHE 8 HZ PHE 8 -0.738 0.601 -5.307 65 H LYS 9 H LYS 9 2.150 -0.591 1.290 66 HA LYS 9 HA LYS 9 4.599 -0.695 -0.367 67 HB2 LYS 9 2HB LYS 9 3.457 -2.701 1.626 68 HB3 LYS 9 3HB LYS 9 4.899 -2.962 0.687 69 HG2 LYS 9 2HG LYS 9 5.835 -2.251 2.618 70 HG3 LYS 9 3HG LYS 9 5.842 -0.800 1.624 71 HD2 LYS 9 2HD LYS 9 5.254 -0.171 3.813 72 HD3 LYS 9 3HD LYS 9 3.787 -0.026 2.865 73 HE2 LYS 9 2HE LYS 9 4.425 -2.561 4.444 74 HE3 LYS 9 3HE LYS 9 3.808 -1.126 5.274 75 HZ1 LYS 9 3HZ LYS 9 2.021 -2.534 4.778 76 HZ2 LYS 9 1HZ LYS 9 1.887 -1.193 3.847 77 HZ3 LYS 9 2HZ LYS 9 2.387 -2.622 3.183 78 H ASN 10 H ASN 10 2.439 -0.549 -2.165 79 HA ASN 10 HA ASN 10 1.301 -1.579 -3.755 80 HB2 ASN 10 2HB ASN 10 4.181 -1.855 -3.975 81 HB3 ASN 10 3HB ASN 10 3.369 -3.091 -4.913 82 HD21 ASN 10 1HD2 ASN 10 4.847 -0.668 -5.787 83 HD22 ASN 10 2HD2 ASN 10 3.679 -0.077 -6.960 84 H ILE 11 H ILE 11 0.473 -2.771 -1.690 85 HA ILE 11 HA ILE 11 0.731 -5.675 -1.823 86 HB ILE 11 HB ILE 11 -1.097 -5.609 -0.045 87 HG12 ILE 11 2HG1 ILE 11 -1.494 -3.064 -0.690 88 HG13 ILE 11 3HG1 ILE 11 -1.743 -3.680 0.941 89 HG21 ILE 11 1HG2 ILE 11 0.585 -5.119 1.696 90 HG22 ILE 11 2HG2 ILE 11 1.190 -6.182 0.420 91 HG23 ILE 11 3HG2 ILE 11 1.685 -4.485 0.441 92 HD11 ILE 11 3HD1 ILE 11 0.334 -2.767 1.743 93 HD12 ILE 11 1HD1 ILE 11 0.891 -2.401 0.111 94 HD13 ILE 11 2HD1 ILE 11 -0.462 -1.487 0.808 95 H VAL 12 H VAL 12 -0.084 -4.515 -4.256 96 HA VAL 12 HA VAL 12 -2.545 -6.025 -4.667 97 HB VAL 12 HB VAL 12 -3.682 -4.128 -4.248 98 HG11 VAL 12 1HG1 VAL 12 -3.107 -1.824 -4.939 99 HG12 VAL 12 2HG1 VAL 12 -1.959 -2.520 -3.801 100 HG13 VAL 12 3HG1 VAL 12 -1.538 -2.390 -5.523 101 HG21 VAL 12 3HG2 VAL 12 -4.635 -3.304 -6.251 102 HG22 VAL 12 1HG2 VAL 12 -3.149 -3.571 -7.169 103 HG23 VAL 12 2HG2 VAL 12 -4.110 -4.961 -6.605 104 H THR 13 H THR 13 -0.550 -3.701 -6.568 105 HA THR 13 HA THR 13 0.158 -3.888 -8.743 106 HB THR 13 HB THR 13 1.989 -4.107 -7.309 107 HG1 THR 13 1HG THR 13 3.316 -5.477 -8.745 108 HG21 THR 13 1HG2 THR 13 3.031 -6.215 -6.655 109 HG22 THR 13 2HG2 THR 13 1.432 -6.038 -5.934 110 HG23 THR 13 3HG2 THR 13 1.658 -7.128 -7.316 111 HA PRO 14 HA PRO 14 -2.266 -7.435 -10.286 112 HB2 PRO 14 2HB PRO 14 -3.907 -6.152 -12.018 113 HB3 PRO 14 3HB PRO 14 -4.138 -5.991 -10.246 114 HG2 PRO 14 2HG PRO 14 -2.690 -4.085 -12.115 115 HG3 PRO 14 3HG PRO 14 -3.937 -3.694 -10.887 116 HD2 PRO 14 2HD PRO 14 -1.217 -3.526 -10.435 117 HD3 PRO 14 3HD PRO 14 -2.400 -3.899 -9.137 118 H ARG 15 H ARG 15 -2.348 -8.403 -12.411 119 HA ARG 15 HA ARG 15 -0.949 -7.202 -14.658 120 HB2 ARG 15 2HB ARG 15 0.292 -9.517 -13.121 121 HB3 ARG 15 3HB ARG 15 0.480 -9.387 -14.871 122 HG2 ARG 15 2HG ARG 15 1.178 -6.874 -14.288 123 HG3 ARG 15 3HG ARG 15 1.632 -7.611 -12.742 124 HD2 ARG 15 2HD ARG 15 2.452 -8.627 -15.498 125 HD3 ARG 15 3HD ARG 15 3.439 -7.522 -14.526 126 HE ARG 15 HE ARG 15 2.938 -9.656 -12.849 127 HH11 ARG 15 2HH2 ARG 15 4.382 -9.280 -16.045 128 HH12 ARG 15 1HH2 ARG 15 5.573 -10.516 -15.852 129 HH21 ARG 15 1HH1 ARG 15 4.551 -11.320 -12.537 130 HH22 ARG 15 2HH1 ARG 15 5.662 -11.705 -13.800 131 H THR 16 H THR 16 -3.192 -7.419 -15.399 132 HA THR 16 HA THR 16 -3.300 -9.734 -17.057 133 HB THR 16 HB THR 16 -4.406 -10.648 -15.026 134 HG1 THR 16 1HG THR 16 -6.343 -10.163 -17.044 135 HG21 THR 16 1HG2 THR 16 -6.550 -8.564 -15.495 136 HG22 THR 16 2HG2 THR 16 -6.529 -9.828 -14.250 137 HG23 THR 16 3HG2 THR 16 -5.356 -8.493 -14.164 138 HA PRO 17 HA PRO 17 -5.618 -6.384 -19.149 139 HB2 PRO 17 2HB PRO 17 -6.418 -7.658 -21.377 140 HB3 PRO 17 3HB PRO 17 -4.667 -7.352 -21.119 141 HG2 PRO 17 2HG PRO 17 -6.218 -9.902 -20.563 142 HG3 PRO 17 3HG PRO 17 -4.656 -9.725 -21.426 143 HD2 PRO 17 2HD PRO 17 -4.924 -10.332 -18.709 144 HD3 PRO 17 3HD PRO 17 -3.476 -9.543 -19.409 Start of MODEL 17 1 H1 GLU 1 H1 GLU 1 -9.710 7.695 8.476 2 H2 GLU 1 H2 GLU 1 -11.072 7.906 7.551 3 H3 GLU 1 H3 GLU 1 -10.548 6.395 7.911 4 HA GLU 1 HA GLU 1 -9.689 6.562 5.802 5 HB2 GLU 1 2HB GLU 1 -9.176 9.482 6.550 6 HB3 GLU 1 3HB GLU 1 -8.366 8.685 5.197 7 HG2 GLU 1 2HG GLU 1 -10.203 9.802 4.228 8 HG3 GLU 1 3HG GLU 1 -10.636 8.085 4.264 9 H ASN 2 H ASN 2 -7.768 5.415 5.776 10 HA ASN 2 HA ASN 2 -6.397 4.959 8.114 11 HB2 ASN 2 2HB ASN 2 -5.351 4.666 5.265 12 HB3 ASN 2 3HB ASN 2 -4.706 3.850 6.695 13 HD21 ASN 2 1HD2 ASN 2 -5.668 2.447 4.346 14 HD22 ASN 2 2HD2 ASN 2 -7.102 1.581 4.868 15 HA PRO 3 HA PRO 3 -4.132 8.891 7.876 16 HB2 PRO 3 2HB PRO 3 -3.394 9.254 10.481 17 HB3 PRO 3 3HB PRO 3 -5.095 9.411 9.943 18 HG2 PRO 3 2HG PRO 3 -3.759 6.936 11.114 19 HG3 PRO 3 3HG PRO 3 -5.258 7.750 11.683 20 HD2 PRO 3 2HD PRO 3 -5.432 5.639 9.986 21 HD3 PRO 3 3HD PRO 3 -6.466 7.056 9.817 22 H VAL 4 H VAL 4 -2.935 5.976 7.928 23 HA VAL 4 HA VAL 4 -0.074 6.785 8.059 24 HB VAL 4 HB VAL 4 0.235 4.333 8.645 25 HG11 VAL 4 1HG1 VAL 4 -0.305 4.687 11.038 26 HG12 VAL 4 2HG1 VAL 4 0.382 6.162 10.327 27 HG13 VAL 4 3HG1 VAL 4 -1.365 6.048 10.607 28 HG21 VAL 4 3HG2 VAL 4 -1.597 3.065 9.565 29 HG22 VAL 4 1HG2 VAL 4 -2.723 4.414 9.390 30 HG23 VAL 4 2HG2 VAL 4 -2.100 3.582 7.951 31 H VAL 5 H VAL 5 -2.615 5.633 6.039 32 HA VAL 5 HA VAL 5 -2.759 4.391 4.146 33 HB VAL 5 HB VAL 5 -0.395 6.262 3.832 34 HG11 VAL 5 1HG1 VAL 5 0.105 4.656 2.153 35 HG12 VAL 5 2HG1 VAL 5 -1.594 4.594 1.604 36 HG13 VAL 5 3HG1 VAL 5 -0.608 6.061 1.362 37 HG21 VAL 5 3HG2 VAL 5 -2.169 7.429 2.385 38 HG22 VAL 5 1HG2 VAL 5 -3.330 6.272 3.063 39 HG23 VAL 5 2HG2 VAL 5 -2.454 7.387 4.132 40 H HIS 6 H HIS 6 -0.924 3.181 6.340 41 HA HIS 6 HA HIS 6 0.534 1.545 6.577 42 HB2 HIS 6 2HB HIS 6 -1.048 0.414 4.229 43 HB3 HIS 6 3HB HIS 6 0.010 -0.502 5.260 44 HD1 HIS 6 1HD HIS 6 -3.218 -0.999 4.989 45 HD2 HIS 6 2HD HIS 6 -1.050 0.890 8.055 46 HE1 HIS 6 1HE HIS 6 -4.639 -1.179 7.108 47 H PHE 7 H PHE 7 1.518 3.733 5.017 48 HA PHE 7 HA PHE 7 3.156 4.373 3.631 49 HB2 PHE 7 2HB PHE 7 4.031 2.021 5.099 50 HB3 PHE 7 3HB PHE 7 4.852 2.139 3.578 51 HD1 PHE 7 2HD PHE 7 3.840 4.366 6.449 52 HD2 PHE 7 1HD PHE 7 6.838 3.422 3.496 53 HE1 PHE 7 2HE PHE 7 5.349 6.078 7.427 54 HE2 PHE 7 1HE PHE 7 8.344 5.127 4.484 55 HZ PHE 7 HZ PHE 7 7.604 6.455 6.451 56 H PHE 8 H PHE 8 1.040 2.363 2.504 57 HA PHE 8 HA PHE 8 0.521 1.187 0.643 58 HB2 PHE 8 2HB PHE 8 0.213 3.522 -0.024 59 HB3 PHE 8 3HB PHE 8 1.862 3.581 -0.637 60 HD1 PHE 8 2HD PHE 8 -1.323 1.581 -1.005 61 HD2 PHE 8 1HD PHE 8 2.212 3.124 -2.929 62 HE1 PHE 8 2HE PHE 8 -2.139 0.734 -3.194 63 HE2 PHE 8 1HE PHE 8 1.386 2.305 -5.109 64 HZ PHE 8 HZ PHE 8 -0.791 1.106 -5.253 65 H LYS 9 H LYS 9 2.073 -0.540 1.281 66 HA LYS 9 HA LYS 9 4.535 -0.666 -0.360 67 HB2 LYS 9 2HB LYS 9 3.286 -2.709 1.537 68 HB3 LYS 9 3HB LYS 9 4.721 -2.997 0.595 69 HG2 LYS 9 2HG LYS 9 5.661 -2.415 2.576 70 HG3 LYS 9 3HG LYS 9 5.761 -0.930 1.638 71 HD2 LYS 9 2HD LYS 9 5.172 -0.357 3.845 72 HD3 LYS 9 3HD LYS 9 3.733 -0.089 2.883 73 HE2 LYS 9 2HE LYS 9 4.192 -2.725 4.356 74 HE3 LYS 9 3HE LYS 9 3.652 -1.291 5.241 75 HZ1 LYS 9 3HZ LYS 9 2.175 -2.599 3.063 76 HZ2 LYS 9 1HZ LYS 9 1.785 -2.554 4.655 77 HZ3 LYS 9 2HZ LYS 9 1.757 -1.168 3.782 78 H ASN 10 H ASN 10 2.483 -0.332 -2.208 79 HA ASN 10 HA ASN 10 1.275 -1.223 -3.849 80 HB2 ASN 10 2HB ASN 10 4.025 -2.423 -4.123 81 HB3 ASN 10 3HB ASN 10 2.778 -2.406 -5.385 82 HD21 ASN 10 1HD2 ASN 10 4.369 -1.176 -6.615 83 HD22 ASN 10 2HD2 ASN 10 4.571 0.522 -6.173 84 H ILE 11 H ILE 11 0.239 -2.478 -1.855 85 HA ILE 11 HA ILE 11 0.486 -5.390 -2.095 86 HB ILE 11 HB ILE 11 -1.341 -5.369 -0.308 87 HG12 ILE 11 2HG1 ILE 11 -1.687 -2.801 -0.822 88 HG13 ILE 11 3HG1 ILE 11 -1.906 -3.469 0.792 89 HG21 ILE 11 1HG2 ILE 11 0.931 -6.033 0.113 90 HG22 ILE 11 2HG2 ILE 11 1.470 -4.354 0.231 91 HG23 ILE 11 3HG2 ILE 11 0.353 -5.029 1.449 92 HD11 ILE 11 3HD1 ILE 11 -0.590 -1.301 0.715 93 HD12 ILE 11 1HD1 ILE 11 0.216 -2.632 1.565 94 HD13 ILE 11 2HD1 ILE 11 0.730 -2.190 -0.063 95 H VAL 12 H VAL 12 -0.290 -4.091 -4.425 96 HA VAL 12 HA VAL 12 -2.879 -5.428 -4.872 97 HB VAL 12 HB VAL 12 -3.769 -3.371 -4.808 98 HG11 VAL 12 1HG1 VAL 12 -2.736 -1.250 -5.583 99 HG12 VAL 12 2HG1 VAL 12 -1.883 -2.011 -4.245 100 HG13 VAL 12 3HG1 VAL 12 -1.220 -2.116 -5.894 101 HG21 VAL 12 3HG2 VAL 12 -4.081 -4.310 -7.130 102 HG22 VAL 12 1HG2 VAL 12 -4.323 -2.563 -6.963 103 HG23 VAL 12 2HG2 VAL 12 -2.833 -3.173 -7.689 104 H THR 13 H THR 13 -0.651 -3.627 -7.065 105 HA THR 13 HA THR 13 0.309 -4.177 -8.940 106 HB THR 13 HB THR 13 2.054 -5.490 -8.709 107 HG1 THR 13 1HG THR 13 1.957 -7.584 -7.622 108 HG21 THR 13 1HG2 THR 13 2.834 -5.778 -6.489 109 HG22 THR 13 2HG2 THR 13 1.851 -4.309 -6.544 110 HG23 THR 13 3HG2 THR 13 1.190 -5.813 -5.840 111 HA PRO 14 HA PRO 14 -2.173 -6.503 -11.651 112 HB2 PRO 14 2HB PRO 14 -0.621 -7.758 -13.509 113 HB3 PRO 14 3HB PRO 14 -0.676 -5.979 -13.343 114 HG2 PRO 14 2HG PRO 14 1.399 -7.885 -12.232 115 HG3 PRO 14 3HG PRO 14 1.658 -6.341 -13.104 116 HD2 PRO 14 2HD PRO 14 1.698 -6.592 -10.384 117 HD3 PRO 14 3HD PRO 14 1.173 -5.078 -11.191 118 H ARG 15 H ARG 15 -2.914 -7.855 -9.790 119 HA ARG 15 HA ARG 15 -2.860 -10.652 -10.607 120 HB2 ARG 15 2HB ARG 15 -1.419 -9.753 -8.111 121 HB3 ARG 15 3HB ARG 15 -2.413 -11.198 -7.989 122 HG2 ARG 15 2HG ARG 15 -0.978 -11.595 -10.378 123 HG3 ARG 15 3HG ARG 15 0.203 -10.915 -9.257 124 HD2 ARG 15 2HD ARG 15 -1.674 -13.213 -8.536 125 HD3 ARG 15 3HD ARG 15 -0.118 -13.470 -9.340 126 HE ARG 15 HE ARG 15 0.333 -11.867 -7.062 127 HH11 ARG 15 2HH2 ARG 15 -0.725 -15.134 -7.842 128 HH12 ARG 15 1HH2 ARG 15 0.090 -15.913 -6.533 129 HH21 ARG 15 1HH1 ARG 15 1.482 -12.881 -5.283 130 HH22 ARG 15 2HH1 ARG 15 1.368 -14.585 -5.034 131 H THR 16 H THR 16 -5.085 -9.867 -11.068 132 HA THR 16 HA THR 16 -6.742 -10.674 -8.876 133 HB THR 16 HB THR 16 -6.201 -8.214 -8.420 134 HG1 THR 16 1HG THR 16 -7.934 -9.034 -7.443 135 HG21 THR 16 1HG2 THR 16 -8.037 -7.705 -10.775 136 HG22 THR 16 2HG2 THR 16 -7.336 -6.505 -9.674 137 HG23 THR 16 3HG2 THR 16 -6.268 -7.422 -10.757 138 HA PRO 17 HA PRO 17 -8.969 -11.670 -12.679 139 HB2 PRO 17 2HB PRO 17 -11.256 -12.717 -11.689 140 HB3 PRO 17 3HB PRO 17 -9.682 -13.523 -11.390 141 HG2 PRO 17 2HG PRO 17 -11.194 -11.635 -9.550 142 HG3 PRO 17 3HG PRO 17 -10.475 -13.229 -9.148 143 HD2 PRO 17 2HD PRO 17 -9.199 -10.815 -8.706 144 HD3 PRO 17 3HD PRO 17 -8.313 -12.333 -9.061 Start of MODEL 18 1 H1 GLU 1 H1 GLU 1 -10.404 5.397 9.496 2 H2 GLU 1 H2 GLU 1 -11.750 5.918 8.645 3 H3 GLU 1 H3 GLU 1 -10.956 4.540 8.219 4 HA GLU 1 HA GLU 1 -10.285 6.135 6.677 5 HB2 GLU 1 2HB GLU 1 -9.980 7.837 9.152 6 HB3 GLU 1 3HB GLU 1 -8.883 8.117 7.798 7 HG2 GLU 1 2HG GLU 1 -10.824 9.590 7.619 8 HG3 GLU 1 3HG GLU 1 -10.734 8.462 6.256 9 H ASN 2 H ASN 2 -7.765 6.659 6.296 10 HA ASN 2 HA ASN 2 -6.261 4.573 7.822 11 HB2 ASN 2 2HB ASN 2 -5.737 5.390 4.941 12 HB3 ASN 2 3HB ASN 2 -5.056 4.037 5.830 13 HD21 ASN 2 1HD2 ASN 2 -6.936 4.470 3.276 14 HD22 ASN 2 2HD2 ASN 2 -8.166 3.258 3.582 15 HA PRO 3 HA PRO 3 -4.216 8.730 8.113 16 HB2 PRO 3 2HB PRO 3 -3.966 9.020 10.808 17 HB3 PRO 3 3HB PRO 3 -5.539 9.226 9.986 18 HG2 PRO 3 2HG PRO 3 -4.501 6.714 11.353 19 HG3 PRO 3 3HG PRO 3 -6.068 7.548 11.622 20 HD2 PRO 3 2HD PRO 3 -5.840 5.433 9.908 21 HD3 PRO 3 3HD PRO 3 -6.924 6.816 9.562 22 H VAL 4 H VAL 4 -2.739 7.078 7.042 23 HA VAL 4 HA VAL 4 -0.125 7.005 8.076 24 HB VAL 4 HB VAL 4 -0.874 5.482 9.754 25 HG11 VAL 4 1HG1 VAL 4 -2.936 4.642 8.872 26 HG12 VAL 4 2HG1 VAL 4 -2.082 3.683 7.652 27 HG13 VAL 4 3HG1 VAL 4 -1.887 3.317 9.375 28 HG21 VAL 4 3HG2 VAL 4 1.332 5.106 8.633 29 HG22 VAL 4 1HG2 VAL 4 0.673 3.785 9.610 30 HG23 VAL 4 2HG2 VAL 4 0.592 3.707 7.845 31 H VAL 5 H VAL 5 -2.581 5.430 6.058 32 HA VAL 5 HA VAL 5 -2.573 4.608 3.972 33 HB VAL 5 HB VAL 5 0.130 5.927 3.601 34 HG11 VAL 5 1HG1 VAL 5 -0.407 4.512 1.747 35 HG12 VAL 5 2HG1 VAL 5 -2.057 5.180 1.639 36 HG13 VAL 5 3HG1 VAL 5 -0.636 6.181 1.237 37 HG21 VAL 5 3HG2 VAL 5 -1.243 7.672 4.453 38 HG22 VAL 5 1HG2 VAL 5 -1.209 7.886 2.705 39 HG23 VAL 5 2HG2 VAL 5 -2.638 7.152 3.476 40 H HIS 6 H HIS 6 -0.612 3.530 6.342 41 HA HIS 6 HA HIS 6 0.865 1.906 6.521 42 HB2 HIS 6 2HB HIS 6 -0.992 0.625 4.463 43 HB3 HIS 6 3HB HIS 6 0.231 -0.217 5.363 44 HD1 HIS 6 1HD HIS 6 -2.820 -1.032 5.659 45 HD2 HIS 6 2HD HIS 6 -0.562 1.471 8.165 46 HE1 HIS 6 1HE HIS 6 -3.910 -1.131 7.965 47 H PHE 7 H PHE 7 1.603 3.994 4.673 48 HA PHE 7 HA PHE 7 3.118 4.512 3.113 49 HB2 PHE 7 2HB PHE 7 4.138 2.368 4.741 50 HB3 PHE 7 3HB PHE 7 4.778 2.194 3.135 51 HD1 PHE 7 2HD PHE 7 6.007 4.039 2.041 52 HD2 PHE 7 1HD PHE 7 4.761 4.242 6.141 53 HE1 PHE 7 2HE PHE 7 7.703 5.837 2.455 54 HE2 PHE 7 1HE PHE 7 6.502 5.990 6.592 55 HZ PHE 7 HZ PHE 7 7.964 6.781 4.742 56 H PHE 8 H PHE 8 0.948 2.279 2.349 57 HA PHE 8 HA PHE 8 0.380 0.935 0.643 58 HB2 PHE 8 2HB PHE 8 0.236 3.346 -0.215 59 HB3 PHE 8 3HB PHE 8 1.669 3.003 -1.158 60 HD1 PHE 8 1HD PHE 8 1.539 1.256 -3.016 61 HD2 PHE 8 2HD PHE 8 -1.920 2.489 -0.747 62 HE1 PHE 8 1HE PHE 8 0.054 0.317 -4.760 63 HE2 PHE 8 2HE PHE 8 -3.401 1.568 -2.510 64 HZ PHE 8 HZ PHE 8 -2.424 0.511 -4.520 65 H LYS 9 H LYS 9 2.059 -0.695 1.451 66 HA LYS 9 HA LYS 9 4.484 -0.855 -0.165 67 HB2 LYS 9 2HB LYS 9 3.335 -2.528 2.059 68 HB3 LYS 9 3HB LYS 9 4.527 -3.234 0.992 69 HG2 LYS 9 2HG LYS 9 5.941 -2.424 2.554 70 HG3 LYS 9 3HG LYS 9 5.961 -1.118 1.373 71 HD2 LYS 9 2HD LYS 9 5.751 -0.074 3.486 72 HD3 LYS 9 3HD LYS 9 4.108 -0.026 2.803 73 HE2 LYS 9 2HE LYS 9 3.559 -2.118 4.071 74 HE3 LYS 9 3HE LYS 9 5.207 -2.135 4.730 75 HZ1 LYS 9 3HZ LYS 9 3.717 -1.140 6.286 76 HZ2 LYS 9 1HZ LYS 9 4.696 0.056 5.684 77 HZ3 LYS 9 2HZ LYS 9 3.151 -0.097 5.145 78 H ASN 10 H ASN 10 2.757 -0.751 -2.201 79 HA ASN 10 HA ASN 10 1.586 -1.734 -3.820 80 HB2 ASN 10 2HB ASN 10 4.309 -3.004 -3.821 81 HB3 ASN 10 3HB ASN 10 3.124 -3.152 -5.138 82 HD21 ASN 10 1HD2 ASN 10 4.925 -2.082 -6.311 83 HD22 ASN 10 2HD2 ASN 10 4.976 -0.327 -6.163 84 H ILE 11 H ILE 11 0.340 -2.709 -1.871 85 HA ILE 11 HA ILE 11 0.278 -5.640 -1.864 86 HB ILE 11 HB ILE 11 -1.711 -5.241 -0.307 87 HG12 ILE 11 2HG1 ILE 11 -1.717 -2.729 -1.111 88 HG13 ILE 11 3HG1 ILE 11 -2.177 -3.181 0.525 89 HG21 ILE 11 1HG2 ILE 11 0.378 -6.084 0.485 90 HG22 ILE 11 2HG2 ILE 11 1.134 -4.488 0.443 91 HG23 ILE 11 3HG2 ILE 11 -0.173 -4.828 1.604 92 HD11 ILE 11 3HD1 ILE 11 -0.593 -1.165 0.274 93 HD12 ILE 11 1HD1 ILE 11 -0.155 -2.395 1.477 94 HD13 ILE 11 2HD1 ILE 11 0.688 -2.341 -0.069 95 H VAL 12 H VAL 12 -0.119 -4.392 -4.391 96 HA VAL 12 HA VAL 12 -2.710 -5.589 -5.032 97 HB VAL 12 HB VAL 12 -3.608 -3.538 -4.793 98 HG11 VAL 12 1HG1 VAL 12 -1.813 -2.130 -4.201 99 HG12 VAL 12 2HG1 VAL 12 -1.049 -2.246 -5.799 100 HG13 VAL 12 3HG1 VAL 12 -2.585 -1.391 -5.611 101 HG21 VAL 12 3HG2 VAL 12 -3.862 -4.405 -7.196 102 HG22 VAL 12 1HG2 VAL 12 -4.267 -2.709 -6.878 103 HG23 VAL 12 2HG2 VAL 12 -2.726 -3.098 -7.642 104 H THR 13 H THR 13 -0.474 -3.588 -7.033 105 HA THR 13 HA THR 13 0.354 -4.086 -9.105 106 HB THR 13 HB THR 13 2.183 -4.222 -7.703 107 HG1 THR 13 1HG THR 13 2.184 -6.528 -9.324 108 HG21 THR 13 1HG2 THR 13 2.997 -6.252 -6.586 109 HG22 THR 13 2HG2 THR 13 1.461 -5.700 -5.922 110 HG23 THR 13 3HG2 THR 13 1.492 -7.101 -7.011 111 HA PRO 14 HA PRO 14 -2.257 -7.705 -10.176 112 HB2 PRO 14 2HB PRO 14 -3.725 -6.613 -12.195 113 HB3 PRO 14 3HB PRO 14 -4.073 -6.245 -10.477 114 HG2 PRO 14 2HG PRO 14 -2.415 -4.608 -12.427 115 HG3 PRO 14 3HG PRO 14 -3.756 -4.045 -11.376 116 HD2 PRO 14 2HD PRO 14 -1.129 -3.818 -10.655 117 HD3 PRO 14 3HD PRO 14 -2.415 -4.154 -9.451 118 H ARG 15 H ARG 15 -2.586 -8.663 -12.506 119 HA ARG 15 HA ARG 15 0.026 -8.446 -13.949 120 HB2 ARG 15 2HB ARG 15 -1.870 -10.744 -13.415 121 HB3 ARG 15 3HB ARG 15 -0.875 -10.752 -14.878 122 HG2 ARG 15 2HG ARG 15 1.164 -10.512 -13.637 123 HG3 ARG 15 3HG ARG 15 0.291 -10.321 -12.105 124 HD2 ARG 15 2HD ARG 15 0.132 -12.790 -13.887 125 HD3 ARG 15 3HD ARG 15 1.224 -12.648 -12.494 126 HE ARG 15 HE ARG 15 -1.140 -12.013 -11.384 127 HH11 ARG 15 2HH2 ARG 15 -0.227 -14.754 -13.410 128 HH12 ARG 15 1HH2 ARG 15 -1.356 -15.863 -12.717 129 HH21 ARG 15 1HH1 ARG 15 -2.625 -13.490 -10.385 130 HH22 ARG 15 2HH1 ARG 15 -2.750 -15.116 -10.943 131 H THR 16 H THR 16 -0.407 -6.808 -15.402 132 HA THR 16 HA THR 16 -2.395 -7.500 -17.452 133 HB THR 16 HB THR 16 -3.019 -5.119 -17.594 134 HG1 THR 16 1HG THR 16 -1.327 -4.095 -16.734 135 HG21 THR 16 1HG2 THR 16 -4.470 -4.980 -15.649 136 HG22 THR 16 2HG2 THR 16 -4.412 -6.660 -16.220 137 HG23 THR 16 3HG2 THR 16 -3.495 -6.176 -14.774 138 HA PRO 17 HA PRO 17 1.146 -5.876 -19.823 139 HB2 PRO 17 2HB PRO 17 0.004 -5.397 -22.223 140 HB3 PRO 17 3HB PRO 17 0.188 -7.078 -21.628 141 HG2 PRO 17 2HG PRO 17 -2.278 -5.319 -21.494 142 HG3 PRO 17 3HG PRO 17 -2.162 -7.024 -22.041 143 HD2 PRO 17 2HD PRO 17 -2.883 -6.242 -19.473 144 HD3 PRO 17 3HD PRO 17 -2.108 -7.814 -19.843 Start of MODEL 19 1 H1 GLU 1 H1 GLU 1 -10.256 6.195 8.382 2 H2 GLU 1 H2 GLU 1 -11.595 6.053 7.399 3 H3 GLU 1 H3 GLU 1 -10.688 4.723 7.825 4 HA GLU 1 HA GLU 1 -9.896 5.125 5.716 5 HB2 GLU 1 2HB GLU 1 -11.191 7.265 5.605 6 HB3 GLU 1 3HB GLU 1 -9.900 8.094 6.464 7 HG2 GLU 1 2HG GLU 1 -9.211 6.513 3.976 8 HG3 GLU 1 3HG GLU 1 -10.118 8.017 3.777 9 H ASN 2 H ASN 2 -7.564 4.932 5.412 10 HA ASN 2 HA ASN 2 -6.372 4.511 8.048 11 HB2 ASN 2 2HB ASN 2 -4.467 3.542 6.703 12 HB3 ASN 2 3HB ASN 2 -5.979 2.685 6.704 13 HD21 ASN 2 1HD2 ASN 2 -3.863 2.262 4.761 14 HD22 ASN 2 2HD2 ASN 2 -4.572 2.751 3.225 15 HA PRO 3 HA PRO 3 -4.561 8.590 7.431 16 HB2 PRO 3 2HB PRO 3 -3.848 9.197 9.994 17 HB3 PRO 3 3HB PRO 3 -5.571 9.070 9.523 18 HG2 PRO 3 2HG PRO 3 -3.841 6.838 10.688 19 HG3 PRO 3 3HG PRO 3 -5.371 7.497 11.367 20 HD2 PRO 3 2HD PRO 3 -5.531 5.356 9.754 21 HD3 PRO 3 3HD PRO 3 -6.620 6.742 9.562 22 H VAL 4 H VAL 4 -3.050 5.819 7.595 23 HA VAL 4 HA VAL 4 -0.304 6.995 7.702 24 HB VAL 4 HB VAL 4 0.307 4.647 8.465 25 HG11 VAL 4 1HG1 VAL 4 0.295 6.653 9.956 26 HG12 VAL 4 2HG1 VAL 4 -1.409 6.348 10.338 27 HG13 VAL 4 3HG1 VAL 4 -0.163 5.181 10.837 28 HG21 VAL 4 3HG2 VAL 4 -1.349 3.297 9.595 29 HG22 VAL 4 1HG2 VAL 4 -2.623 4.482 9.291 30 HG23 VAL 4 2HG2 VAL 4 -1.915 3.571 7.940 31 H VAL 5 H VAL 5 -2.625 5.572 5.728 32 HA VAL 5 HA VAL 5 -2.665 4.341 3.837 33 HB VAL 5 HB VAL 5 -0.307 6.216 3.624 34 HG11 VAL 5 1HG1 VAL 5 0.256 4.587 1.963 35 HG12 VAL 5 2HG1 VAL 5 -1.426 4.516 1.370 36 HG13 VAL 5 3HG1 VAL 5 -0.445 5.984 1.136 37 HG21 VAL 5 3HG2 VAL 5 -2.576 7.147 3.871 38 HG22 VAL 5 1HG2 VAL 5 -1.919 7.499 2.267 39 HG23 VAL 5 2HG2 VAL 5 -3.125 6.210 2.469 40 H HIS 6 H HIS 6 -0.846 3.219 6.145 41 HA HIS 6 HA HIS 6 0.638 1.616 6.455 42 HB2 HIS 6 2HB HIS 6 -0.994 0.367 4.201 43 HB3 HIS 6 3HB HIS 6 0.111 -0.495 5.229 44 HD1 HIS 6 1HD HIS 6 -3.044 -1.179 5.191 45 HD2 HIS 6 2HD HIS 6 -0.902 1.151 7.957 46 HE1 HIS 6 1HE HIS 6 -4.388 -1.201 7.366 47 H PHE 7 H PHE 7 1.594 3.727 4.819 48 HA PHE 7 HA PHE 7 3.237 4.330 3.427 49 HB2 PHE 7 2HB PHE 7 4.117 2.009 4.947 50 HB3 PHE 7 3HB PHE 7 4.944 2.111 3.429 51 HD1 PHE 7 1HD PHE 7 4.073 4.104 6.477 52 HD2 PHE 7 2HD PHE 7 6.715 3.700 3.094 53 HE1 PHE 7 1HE PHE 7 5.543 5.872 7.413 54 HE2 PHE 7 2HE PHE 7 8.185 5.466 4.038 55 HZ PHE 7 HZ PHE 7 7.602 6.552 6.196 56 H PHE 8 H PHE 8 1.128 2.296 2.349 57 HA PHE 8 HA PHE 8 0.609 1.074 0.524 58 HB2 PHE 8 2HB PHE 8 0.345 3.427 -0.200 59 HB3 PHE 8 3HB PHE 8 1.959 3.385 -0.901 60 HD1 PHE 8 2HD PHE 8 -1.430 1.782 -1.028 61 HD2 PHE 8 1HD PHE 8 2.271 2.494 -3.117 62 HE1 PHE 8 2HE PHE 8 -2.402 0.797 -3.090 63 HE2 PHE 8 1HE PHE 8 1.297 1.499 -5.176 64 HZ PHE 8 HZ PHE 8 -1.034 0.649 -5.164 65 H LYS 9 H LYS 9 2.251 -0.566 1.319 66 HA LYS 9 HA LYS 9 4.665 -0.779 -0.374 67 HB2 LYS 9 2HB LYS 9 3.456 -2.603 1.746 68 HB3 LYS 9 3HB LYS 9 4.817 -3.085 0.760 69 HG2 LYS 9 2HG LYS 9 6.060 -2.267 2.430 70 HG3 LYS 9 3HG LYS 9 5.854 -0.754 1.545 71 HD2 LYS 9 2HD LYS 9 5.421 -0.355 3.893 72 HD3 LYS 9 3HD LYS 9 3.895 -0.239 3.009 73 HE2 LYS 9 2HE LYS 9 4.168 -2.986 3.701 74 HE3 LYS 9 3HE LYS 9 4.752 -2.118 5.123 75 HZ1 LYS 9 3HZ LYS 9 2.671 -0.888 5.125 76 HZ2 LYS 9 1HZ LYS 9 2.134 -1.684 3.832 77 HZ3 LYS 9 2HZ LYS 9 2.379 -2.517 5.240 78 H ASN 10 H ASN 10 2.526 -0.586 -2.158 79 HA ASN 10 HA ASN 10 1.316 -1.599 -3.720 80 HB2 ASN 10 2HB ASN 10 4.192 -2.003 -3.963 81 HB3 ASN 10 3HB ASN 10 3.298 -3.183 -4.902 82 HD21 ASN 10 1HD2 ASN 10 4.886 -0.774 -5.730 83 HD22 ASN 10 2HD2 ASN 10 3.738 -0.148 -6.906 84 H ILE 11 H ILE 11 0.424 -2.718 -1.681 85 HA ILE 11 HA ILE 11 0.589 -5.640 -1.760 86 HB ILE 11 HB ILE 11 -1.241 -5.483 0.002 87 HG12 ILE 11 2HG1 ILE 11 -1.568 -2.946 -0.702 88 HG13 ILE 11 3HG1 ILE 11 -1.841 -3.511 0.943 89 HG21 ILE 11 1HG2 ILE 11 1.569 -4.427 0.492 90 HG22 ILE 11 2HG2 ILE 11 0.442 -5.004 1.749 91 HG23 ILE 11 3HG2 ILE 11 1.025 -6.108 0.499 92 HD11 ILE 11 3HD1 ILE 11 0.239 -2.628 1.734 93 HD12 ILE 11 1HD1 ILE 11 0.841 -2.333 0.105 94 HD13 ILE 11 2HD1 ILE 11 -0.498 -1.355 0.743 95 H VAL 12 H VAL 12 -0.159 -4.447 -4.200 96 HA VAL 12 HA VAL 12 -2.685 -5.833 -4.642 97 HB VAL 12 HB VAL 12 -3.721 -3.880 -4.166 98 HG11 VAL 12 1HG1 VAL 12 -3.085 -1.608 -4.851 99 HG12 VAL 12 2HG1 VAL 12 -1.891 -2.349 -3.789 100 HG13 VAL 12 3HG1 VAL 12 -1.575 -2.218 -5.536 101 HG21 VAL 12 3HG2 VAL 12 -4.231 -4.711 -6.513 102 HG22 VAL 12 1HG2 VAL 12 -4.701 -3.040 -6.142 103 HG23 VAL 12 2HG2 VAL 12 -3.244 -3.344 -7.093 104 H THR 13 H THR 13 -0.518 -3.583 -6.430 105 HA THR 13 HA THR 13 0.258 -3.786 -8.613 106 HB THR 13 HB THR 13 2.089 -4.163 -7.222 107 HG1 THR 13 1HG THR 13 1.994 -6.230 -9.130 108 HG21 THR 13 1HG2 THR 13 1.356 -7.111 -6.981 109 HG22 THR 13 2HG2 THR 13 2.828 -6.325 -6.365 110 HG23 THR 13 3HG2 THR 13 1.253 -5.902 -5.693 111 HA PRO 14 HA PRO 14 -2.466 -7.224 -10.003 112 HB2 PRO 14 2HB PRO 14 -3.775 -5.970 -12.055 113 HB3 PRO 14 3HB PRO 14 -4.238 -5.772 -10.336 114 HG2 PRO 14 2HG PRO 14 -2.511 -3.934 -12.020 115 HG3 PRO 14 3HG PRO 14 -3.875 -3.496 -10.943 116 HD2 PRO 14 2HD PRO 14 -1.262 -3.337 -10.144 117 HD3 PRO 14 3HD PRO 14 -2.566 -3.807 -9.012 118 H ARG 15 H ARG 15 -1.171 -8.669 -10.989 119 HA ARG 15 HA ARG 15 -0.323 -8.105 -13.758 120 HB2 ARG 15 2HB ARG 15 1.489 -8.505 -11.455 121 HB3 ARG 15 3HB ARG 15 1.704 -9.751 -12.691 122 HG2 ARG 15 2HG ARG 15 1.943 -8.021 -14.436 123 HG3 ARG 15 3HG ARG 15 1.783 -6.747 -13.211 124 HD2 ARG 15 2HD ARG 15 3.906 -8.937 -13.111 125 HD3 ARG 15 3HD ARG 15 4.178 -7.399 -13.914 126 HE ARG 15 HE ARG 15 4.008 -7.930 -11.035 127 HH11 ARG 15 2HH2 ARG 15 4.054 -5.448 -13.551 128 HH12 ARG 15 1HH2 ARG 15 4.608 -4.179 -12.517 129 HH21 ARG 15 1HH1 ARG 15 4.491 -6.149 -9.584 130 HH22 ARG 15 2HH1 ARG 15 4.909 -4.620 -10.220 131 H THR 16 H THR 16 -1.233 -9.702 -14.988 132 HA THR 16 HA THR 16 -1.373 -12.434 -13.918 133 HB THR 16 HB THR 16 -3.658 -12.610 -14.970 134 HG1 THR 16 1HG THR 16 -3.753 -10.995 -16.342 135 HG21 THR 16 1HG2 THR 16 -3.531 -10.481 -12.796 136 HG22 THR 16 2HG2 THR 16 -4.925 -11.488 -13.220 137 HG23 THR 16 3HG2 THR 16 -3.472 -12.240 -12.529 138 HA PRO 17 HA PRO 17 -0.538 -12.928 -18.422 139 HB2 PRO 17 2HB PRO 17 -1.541 -15.393 -18.913 140 HB3 PRO 17 3HB PRO 17 -0.047 -15.192 -17.942 141 HG2 PRO 17 2HG PRO 17 -2.883 -15.581 -16.933 142 HG3 PRO 17 3HG PRO 17 -1.402 -16.457 -16.426 143 HD2 PRO 17 2HD PRO 17 -2.428 -14.290 -15.067 144 HD3 PRO 17 3HD PRO 17 -0.680 -14.656 -15.110 Start of MODEL 20 1 H1 GLU 1 H1 GLU 1 -9.876 7.225 8.634 2 H2 GLU 1 H2 GLU 1 -11.283 7.319 7.745 3 H3 GLU 1 H3 GLU 1 -10.576 5.850 8.068 4 HA GLU 1 HA GLU 1 -9.829 6.204 5.916 5 HB2 GLU 1 2HB GLU 1 -9.671 9.086 6.870 6 HB3 GLU 1 3HB GLU 1 -8.918 8.545 5.353 7 HG2 GLU 1 2HG GLU 1 -10.959 8.112 4.316 8 HG3 GLU 1 3HG GLU 1 -11.796 7.800 5.838 9 H ASN 2 H ASN 2 -7.850 5.209 5.861 10 HA ASN 2 HA ASN 2 -6.302 4.881 8.164 11 HB2 ASN 2 2HB ASN 2 -4.593 3.951 6.527 12 HB3 ASN 2 3HB ASN 2 -6.160 3.185 6.584 13 HD21 ASN 2 1HD2 ASN 2 -4.511 2.686 4.363 14 HD22 ASN 2 2HD2 ASN 2 -5.233 3.528 2.998 15 HA PRO 3 HA PRO 3 -4.267 8.876 7.615 16 HB2 PRO 3 2HB PRO 3 -3.530 9.422 10.176 17 HB3 PRO 3 3HB PRO 3 -5.250 9.448 9.676 18 HG2 PRO 3 2HG PRO 3 -3.741 7.130 10.952 19 HG3 PRO 3 3HG PRO 3 -5.277 7.880 11.505 20 HD2 PRO 3 2HD PRO 3 -5.312 5.664 9.919 21 HD3 PRO 3 3HD PRO 3 -6.481 6.963 9.756 22 H VAL 4 H VAL 4 -3.019 5.990 7.744 23 HA VAL 4 HA VAL 4 -0.186 6.925 7.795 24 HB VAL 4 HB VAL 4 0.274 4.561 8.516 25 HG11 VAL 4 1HG1 VAL 4 -1.491 6.019 10.528 26 HG12 VAL 4 2HG1 VAL 4 -0.014 5.078 10.835 27 HG13 VAL 4 3HG1 VAL 4 0.082 6.662 10.040 28 HG21 VAL 4 3HG2 VAL 4 -2.695 4.474 9.235 29 HG22 VAL 4 1HG2 VAL 4 -1.968 3.569 7.897 30 HG23 VAL 4 2HG2 VAL 4 -1.477 3.237 9.564 31 H VAL 5 H VAL 5 -2.681 5.596 5.876 32 HA VAL 5 HA VAL 5 -2.797 4.307 4.010 33 HB VAL 5 HB VAL 5 -0.518 6.253 3.637 34 HG11 VAL 5 1HG1 VAL 5 -1.639 4.453 1.469 35 HG12 VAL 5 2HG1 VAL 5 -0.728 5.953 1.172 36 HG13 VAL 5 3HG1 VAL 5 0.056 4.608 2.008 37 HG21 VAL 5 3HG2 VAL 5 -2.809 7.100 3.950 38 HG22 VAL 5 1HG2 VAL 5 -2.246 7.416 2.301 39 HG23 VAL 5 2HG2 VAL 5 -3.381 6.085 2.611 40 H HIS 6 H HIS 6 -0.899 3.221 6.228 41 HA HIS 6 HA HIS 6 0.604 1.635 6.504 42 HB2 HIS 6 2HB HIS 6 -1.013 0.375 4.247 43 HB3 HIS 6 3HB HIS 6 0.102 -0.477 5.273 44 HD1 HIS 6 1HD HIS 6 -3.076 -1.140 5.161 45 HD2 HIS 6 2HD HIS 6 -0.927 1.046 8.035 46 HE1 HIS 6 1HE HIS 6 -4.424 -1.259 7.331 47 H PHE 7 H PHE 7 1.501 3.778 4.836 48 HA PHE 7 HA PHE 7 3.094 4.400 3.386 49 HB2 PHE 7 2HB PHE 7 4.056 2.155 4.965 50 HB3 PHE 7 3HB PHE 7 4.862 2.222 3.433 51 HD1 PHE 7 2HD PHE 7 3.722 4.686 6.065 52 HD2 PHE 7 1HD PHE 7 6.886 3.437 3.410 53 HE1 PHE 7 2HE PHE 7 5.176 6.496 6.939 54 HE2 PHE 7 1HE PHE 7 8.336 5.243 4.297 55 HZ PHE 7 HZ PHE 7 7.485 6.773 6.061 56 H PHE 8 H PHE 8 1.026 2.316 2.393 57 HA PHE 8 HA PHE 8 0.488 1.058 0.593 58 HB2 PHE 8 2HB PHE 8 0.228 3.454 -0.090 59 HB3 PHE 8 3HB PHE 8 1.766 3.344 -0.930 60 HD1 PHE 8 2HD PHE 8 -1.710 1.999 -0.741 61 HD2 PHE 8 1HD PHE 8 1.877 2.263 -3.116 62 HE1 PHE 8 2HE PHE 8 -2.933 1.076 -2.696 63 HE2 PHE 8 1HE PHE 8 0.655 1.323 -5.063 64 HZ PHE 8 HZ PHE 8 -1.750 0.739 -4.859 65 H LYS 9 H LYS 9 2.185 -0.541 1.335 66 HA LYS 9 HA LYS 9 4.577 -0.715 -0.371 67 HB2 LYS 9 2HB LYS 9 3.395 -2.564 1.746 68 HB3 LYS 9 3HB LYS 9 4.761 -3.028 0.763 69 HG2 LYS 9 2HG LYS 9 5.990 -2.196 2.427 70 HG3 LYS 9 3HG LYS 9 5.769 -0.687 1.543 71 HD2 LYS 9 2HD LYS 9 5.366 -0.301 3.890 72 HD3 LYS 9 3HD LYS 9 3.829 -0.168 3.033 73 HE2 LYS 9 2HE LYS 9 4.317 -2.939 3.836 74 HE3 LYS 9 3HE LYS 9 4.550 -1.884 5.233 75 HZ1 LYS 9 3HZ LYS 9 2.364 -0.977 4.841 76 HZ2 LYS 9 1HZ LYS 9 2.123 -1.952 3.559 77 HZ3 LYS 9 2HZ LYS 9 2.273 -2.611 5.064 78 H ASN 10 H ASN 10 2.455 -0.581 -2.191 79 HA ASN 10 HA ASN 10 1.288 -1.634 -3.757 80 HB2 ASN 10 2HB ASN 10 4.186 -2.083 -3.980 81 HB3 ASN 10 3HB ASN 10 3.212 -3.114 -5.014 82 HD21 ASN 10 1HD2 ASN 10 4.952 -0.788 -5.693 83 HD22 ASN 10 2HD2 ASN 10 3.825 0.007 -6.786 84 H ILE 11 H ILE 11 0.400 -2.786 -1.732 85 HA ILE 11 HA ILE 11 0.695 -5.695 -1.797 86 HB ILE 11 HB ILE 11 -1.142 -5.616 -0.042 87 HG12 ILE 11 2HG1 ILE 11 -1.598 -3.105 -0.772 88 HG13 ILE 11 3HG1 ILE 11 -1.850 -3.668 0.877 89 HG21 ILE 11 1HG2 ILE 11 1.605 -4.404 0.443 90 HG22 ILE 11 2HG2 ILE 11 0.507 -5.020 1.707 91 HG23 ILE 11 3HG2 ILE 11 1.153 -6.111 0.473 92 HD11 ILE 11 3HD1 ILE 11 -0.617 -1.445 0.657 93 HD12 ILE 11 1HD1 ILE 11 0.170 -2.667 1.673 94 HD13 ILE 11 2HD1 ILE 11 0.776 -2.364 0.047 95 H VAL 12 H VAL 12 -0.109 -4.516 -4.247 96 HA VAL 12 HA VAL 12 -2.561 -6.030 -4.705 97 HB VAL 12 HB VAL 12 -3.709 -4.141 -4.284 98 HG11 VAL 12 1HG1 VAL 12 -2.010 -2.542 -3.755 99 HG12 VAL 12 2HG1 VAL 12 -1.514 -2.392 -5.456 100 HG13 VAL 12 3HG1 VAL 12 -3.103 -1.821 -4.930 101 HG21 VAL 12 3HG2 VAL 12 -4.071 -4.918 -6.680 102 HG22 VAL 12 1HG2 VAL 12 -4.618 -3.277 -6.286 103 HG23 VAL 12 2HG2 VAL 12 -3.107 -3.501 -7.174 104 H THR 13 H THR 13 -0.576 -3.667 -6.580 105 HA THR 13 HA THR 13 0.206 -3.845 -8.723 106 HB THR 13 HB THR 13 2.022 -4.084 -7.293 107 HG1 THR 13 1HG THR 13 2.271 -6.068 -9.277 108 HG21 THR 13 1HG2 THR 13 1.614 -7.098 -7.203 109 HG22 THR 13 2HG2 THR 13 3.015 -6.198 -6.582 110 HG23 THR 13 3HG2 THR 13 1.425 -5.962 -5.854 111 HA PRO 14 HA PRO 14 -2.308 -7.372 -10.234 112 HB2 PRO 14 2HB PRO 14 -3.842 -6.073 -12.071 113 HB3 PRO 14 3HB PRO 14 -4.140 -5.899 -10.313 114 HG2 PRO 14 2HG PRO 14 -2.576 -4.041 -12.131 115 HG3 PRO 14 3HG PRO 14 -3.861 -3.614 -10.955 116 HD2 PRO 14 2HD PRO 14 -1.173 -3.475 -10.384 117 HD3 PRO 14 3HD PRO 14 -2.402 -3.857 -9.139 118 H ARG 15 H ARG 15 -2.640 -8.140 -12.591 119 HA ARG 15 HA ARG 15 -0.038 -7.725 -14.019 120 HB2 ARG 15 2HB ARG 15 -1.760 -10.236 -14.016 121 HB3 ARG 15 3HB ARG 15 -0.133 -10.026 -14.699 122 HG2 ARG 15 2HG ARG 15 0.570 -9.367 -12.287 123 HG3 ARG 15 3HG ARG 15 -0.975 -10.071 -11.782 124 HD2 ARG 15 2HD ARG 15 1.286 -11.472 -13.274 125 HD3 ARG 15 3HD ARG 15 0.828 -11.709 -11.576 126 HE ARG 15 HE ARG 15 -1.388 -12.219 -13.332 127 HH11 ARG 15 2HH2 ARG 15 1.628 -13.626 -12.180 128 HH12 ARG 15 1HH2 ARG 15 1.171 -15.271 -12.447 129 HH21 ARG 15 1HH1 ARG 15 -2.042 -14.421 -13.731 130 HH22 ARG 15 2HH1 ARG 15 -0.976 -15.725 -13.357 131 H THR 16 H THR 16 -1.598 -5.828 -14.802 132 HA THR 16 HA THR 16 -2.720 -6.712 -17.384 133 HB THR 16 HB THR 16 -4.682 -5.195 -16.886 134 HG1 THR 16 1HG THR 16 -3.854 -4.068 -15.173 135 HG21 THR 16 1HG2 THR 16 -4.841 -7.695 -16.685 136 HG22 THR 16 2HG2 THR 16 -4.503 -7.530 -14.945 137 HG23 THR 16 3HG2 THR 16 -5.964 -6.804 -15.636 138 HA PRO 17 HA PRO 17 -0.877 -2.690 -18.388 139 HB2 PRO 17 2HB PRO 17 -1.957 -2.232 -20.821 140 HB3 PRO 17 3HB PRO 17 -0.800 -3.583 -20.585 141 HG2 PRO 17 2HG PRO 17 -3.834 -3.713 -20.605 142 HG3 PRO 17 3HG PRO 17 -2.681 -4.750 -21.506 143 HD2 PRO 17 2HD PRO 17 -3.796 -5.444 -19.071 144 HD3 PRO 17 3HD PRO 17 -2.174 -6.001 -19.589 Start of MODEL 21 1 H1 GLU 1 H1 GLU 1 -9.123 9.282 7.335 2 H2 GLU 1 H2 GLU 1 -10.352 9.649 6.275 3 H3 GLU 1 H3 GLU 1 -10.045 8.080 6.703 4 HA GLU 1 HA GLU 1 -9.062 8.207 4.637 5 HB2 GLU 1 2HB GLU 1 -8.178 10.970 5.537 6 HB3 GLU 1 3HB GLU 1 -7.524 10.135 4.107 7 HG2 GLU 1 2HG GLU 1 -9.923 9.829 3.320 8 HG3 GLU 1 3HG GLU 1 -10.408 10.955 4.598 9 H ASN 2 H ASN 2 -8.234 6.412 5.994 10 HA ASN 2 HA ASN 2 -6.582 5.486 7.408 11 HB2 ASN 2 2HB ASN 2 -5.485 5.813 4.589 12 HB3 ASN 2 3HB ASN 2 -5.133 4.495 5.708 13 HD21 ASN 2 1HD2 ASN 2 -6.364 4.350 2.945 14 HD22 ASN 2 2HD2 ASN 2 -7.950 3.652 3.213 15 HA PRO 3 HA PRO 3 -3.693 8.981 7.948 16 HB2 PRO 3 2HB PRO 3 -3.630 9.170 10.672 17 HB3 PRO 3 3HB PRO 3 -5.039 9.707 9.713 18 HG2 PRO 3 2HG PRO 3 -4.670 7.016 11.079 19 HG3 PRO 3 3HG PRO 3 -6.056 8.147 11.230 20 HD2 PRO 3 2HD PRO 3 -6.101 6.061 9.482 21 HD3 PRO 3 3HD PRO 3 -6.823 7.642 9.047 22 H VAL 4 H VAL 4 -2.466 7.159 6.952 23 HA VAL 4 HA VAL 4 0.067 6.707 7.954 24 HB VAL 4 HB VAL 4 -0.800 5.338 9.690 25 HG11 VAL 4 1HG1 VAL 4 -3.009 4.778 8.976 26 HG12 VAL 4 2HG1 VAL 4 -2.391 3.744 7.672 27 HG13 VAL 4 3HG1 VAL 4 -2.128 3.300 9.366 28 HG21 VAL 4 3HG2 VAL 4 0.535 3.542 9.579 29 HG22 VAL 4 1HG2 VAL 4 0.175 3.207 7.893 30 HG23 VAL 4 2HG2 VAL 4 1.231 4.569 8.315 31 H VAL 5 H VAL 5 -2.680 5.414 6.098 32 HA VAL 5 HA VAL 5 -2.846 4.368 4.090 33 HB VAL 5 HB VAL 5 -0.594 6.336 3.675 34 HG11 VAL 5 1HG1 VAL 5 0.078 4.659 2.100 35 HG12 VAL 5 2HG1 VAL 5 -1.594 4.483 1.495 36 HG13 VAL 5 3HG1 VAL 5 -0.688 5.992 1.231 37 HG21 VAL 5 3HG2 VAL 5 -3.361 6.079 2.442 38 HG22 VAL 5 1HG2 VAL 5 -2.980 7.045 3.885 39 HG23 VAL 5 2HG2 VAL 5 -2.259 7.468 2.328 40 H HIS 6 H HIS 6 -0.875 3.312 6.303 41 HA HIS 6 HA HIS 6 0.646 1.662 6.505 42 HB2 HIS 6 2HB HIS 6 -1.087 0.465 4.305 43 HB3 HIS 6 3HB HIS 6 0.101 -0.395 5.233 44 HD1 HIS 6 1HD HIS 6 -3.006 -1.200 5.306 45 HD2 HIS 6 2HD HIS 6 -0.804 1.043 8.096 46 HE1 HIS 6 1HE HIS 6 -4.180 -1.478 7.559 47 H PHE 7 H PHE 7 1.472 3.852 4.781 48 HA PHE 7 HA PHE 7 3.003 4.443 3.262 49 HB2 PHE 7 2HB PHE 7 4.018 2.241 4.849 50 HB3 PHE 7 3HB PHE 7 4.761 2.237 3.282 51 HD1 PHE 7 2HD PHE 7 4.264 4.200 6.375 52 HD2 PHE 7 1HD PHE 7 6.199 4.077 2.530 53 HE1 PHE 7 2HE PHE 7 5.805 6.025 7.090 54 HE2 PHE 7 1HE PHE 7 7.722 5.916 3.235 55 HZ PHE 7 HZ PHE 7 7.534 6.877 5.520 56 H PHE 8 H PHE 8 0.913 2.286 2.361 57 HA PHE 8 HA PHE 8 0.361 0.997 0.586 58 HB2 PHE 8 2HB PHE 8 0.062 3.386 -0.118 59 HB3 PHE 8 3HB PHE 8 1.588 3.280 -0.984 60 HD1 PHE 8 1HD PHE 8 -1.819 1.756 -0.672 61 HD2 PHE 8 2HD PHE 8 1.625 2.327 -3.202 62 HE1 PHE 8 1HE PHE 8 -3.060 0.772 -2.585 63 HE2 PHE 8 2HE PHE 8 0.380 1.346 -5.114 64 HZ PHE 8 HZ PHE 8 -1.963 0.575 -4.811 65 H LYS 9 H LYS 9 2.074 -0.607 1.288 66 HA LYS 9 HA LYS 9 4.488 -0.698 -0.398 67 HB2 LYS 9 2HB LYS 9 3.363 -2.694 1.623 68 HB3 LYS 9 3HB LYS 9 4.796 -2.977 0.677 69 HG2 LYS 9 2HG LYS 9 5.773 -2.238 2.564 70 HG3 LYS 9 3HG LYS 9 5.728 -0.773 1.590 71 HD2 LYS 9 2HD LYS 9 5.153 -0.221 3.826 72 HD3 LYS 9 3HD LYS 9 3.692 -0.057 2.868 73 HE2 LYS 9 2HE LYS 9 4.272 -2.694 4.259 74 HE3 LYS 9 3HE LYS 9 3.810 -1.311 5.261 75 HZ1 LYS 9 3HZ LYS 9 1.810 -1.107 3.952 76 HZ2 LYS 9 1HZ LYS 9 2.171 -2.488 3.123 77 HZ3 LYS 9 2HZ LYS 9 1.897 -2.543 4.740 78 H ASN 10 H ASN 10 2.419 -0.617 -2.265 79 HA ASN 10 HA ASN 10 1.258 -1.700 -3.817 80 HB2 ASN 10 2HB ASN 10 4.151 -2.320 -4.041 81 HB3 ASN 10 3HB ASN 10 3.046 -3.136 -5.144 82 HD21 ASN 10 1HD2 ASN 10 5.032 -1.022 -5.704 83 HD22 ASN 10 2HD2 ASN 10 3.989 0.021 -6.668 84 H ILE 11 H ILE 11 0.343 -2.823 -1.785 85 HA ILE 11 HA ILE 11 0.633 -5.739 -1.828 86 HB ILE 11 HB ILE 11 -1.244 -5.617 -0.099 87 HG12 ILE 11 2HG1 ILE 11 -1.598 -3.087 -0.807 88 HG13 ILE 11 3HG1 ILE 11 -1.876 -3.651 0.837 89 HG21 ILE 11 1HG2 ILE 11 1.539 -4.502 0.431 90 HG22 ILE 11 2HG2 ILE 11 0.404 -5.100 1.673 91 HG23 ILE 11 3HG2 ILE 11 1.033 -6.196 0.437 92 HD11 ILE 11 3HD1 ILE 11 -0.568 -1.475 0.653 93 HD12 ILE 11 1HD1 ILE 11 0.197 -2.732 1.642 94 HD13 ILE 11 2HD1 ILE 11 0.789 -2.419 0.013 95 H VAL 12 H VAL 12 -0.090 -4.595 -4.291 96 HA VAL 12 HA VAL 12 -2.556 -6.054 -4.809 97 HB VAL 12 HB VAL 12 -3.688 -4.157 -4.379 98 HG11 VAL 12 1HG1 VAL 12 -1.974 -2.575 -3.824 99 HG12 VAL 12 2HG1 VAL 12 -1.482 -2.407 -5.526 100 HG13 VAL 12 3HG1 VAL 12 -3.069 -1.840 -4.990 101 HG21 VAL 12 3HG2 VAL 12 -3.048 -3.492 -7.252 102 HG22 VAL 12 1HG2 VAL 12 -4.024 -4.912 -6.790 103 HG23 VAL 12 2HG2 VAL 12 -4.570 -3.275 -6.383 104 H THR 13 H THR 13 -0.490 -3.692 -6.592 105 HA THR 13 HA THR 13 0.274 -3.843 -8.764 106 HB THR 13 HB THR 13 2.143 -4.092 -7.421 107 HG1 THR 13 1HG THR 13 2.240 -6.181 -9.307 108 HG21 THR 13 1HG2 THR 13 1.607 -7.079 -7.161 109 HG22 THR 13 2HG2 THR 13 3.068 -6.218 -6.622 110 HG23 THR 13 3HG2 THR 13 1.510 -5.868 -5.872 111 HA PRO 14 HA PRO 14 -2.271 -7.377 -10.197 112 HB2 PRO 14 2HB PRO 14 -3.540 -6.160 -12.303 113 HB3 PRO 14 3HB PRO 14 -4.068 -5.986 -10.599 114 HG2 PRO 14 2HG PRO 14 -2.366 -4.082 -12.224 115 HG3 PRO 14 3HG PRO 14 -3.756 -3.701 -11.160 116 HD2 PRO 14 2HD PRO 14 -1.147 -3.479 -10.347 117 HD3 PRO 14 3HD PRO 14 -2.458 -3.960 -9.221 118 H ARG 15 H ARG 15 -1.050 -8.839 -11.215 119 HA ARG 15 HA ARG 15 0.256 -8.125 -13.777 120 HB2 ARG 15 2HB ARG 15 1.878 -8.229 -11.871 121 HB3 ARG 15 3HB ARG 15 1.312 -9.856 -11.496 122 HG2 ARG 15 2HG ARG 15 2.764 -10.705 -12.963 123 HG3 ARG 15 3HG ARG 15 1.922 -9.878 -14.275 124 HD2 ARG 15 2HD ARG 15 4.221 -8.763 -12.619 125 HD3 ARG 15 3HD ARG 15 4.289 -9.312 -14.307 126 HE ARG 15 HE ARG 15 2.318 -7.225 -13.816 127 HH11 ARG 15 2HH2 ARG 15 5.727 -7.809 -14.503 128 HH12 ARG 15 1HH2 ARG 15 6.025 -6.260 -15.208 129 HH21 ARG 15 1HH1 ARG 15 2.670 -5.148 -14.752 130 HH22 ARG 15 2HH1 ARG 15 4.228 -4.702 -15.344 131 H THR 16 H THR 16 -1.391 -9.007 -15.008 132 HA THR 16 HA THR 16 -1.762 -11.936 -14.842 133 HB THR 16 HB THR 16 -4.178 -11.403 -15.523 134 HG1 THR 16 1HG THR 16 -3.981 -9.306 -16.094 135 HG21 THR 16 1HG2 THR 16 -3.701 -12.139 -13.237 136 HG22 THR 16 2HG2 THR 16 -3.279 -10.479 -12.755 137 HG23 THR 16 3HG2 THR 16 -4.942 -10.869 -13.225 138 HA PRO 17 HA PRO 17 -1.337 -11.224 -19.322 139 HB2 PRO 17 2HB PRO 17 -2.365 -13.522 -20.306 140 HB3 PRO 17 3HB PRO 17 -0.817 -13.532 -19.401 141 HG2 PRO 17 2HG PRO 17 -3.591 -14.183 -18.353 142 HG3 PRO 17 3HG PRO 17 -2.080 -15.126 -18.138 143 HD2 PRO 17 2HD PRO 17 -3.050 -13.317 -16.278 144 HD3 PRO 17 3HD PRO 17 -1.303 -13.669 -16.477