============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 31 0.900 -5.485 10.185 12.440 -99.200 -91.000 TYR 40 0.840 -10.472 10.629 -0.115 -99.200 -91.000 TRP 42 1.040 -7.372 3.649 0.630 -99.200 -91.000 TRP6 42 1.020 -5.989 3.395 2.524 -99.200 -91.000 TYR 43 0.840 -2.624 2.927 -5.783 -99.200 -91.000 TYR 57 0.840 -15.383 8.936 -3.736 -99.200 -91.000 TYR 70 0.840 -13.152 -3.261 -4.559 -99.200 -91.000 TYR 77 0.840 -15.288 4.414 5.852 -99.200 -91.000 TYR 95 0.840 -3.368 -3.710 2.748 -99.200 -91.000 PHE 113 1.000 -5.507 -4.823 8.231 -99.200 -91.000 HIS 116 0.900 -5.515 -10.841 16.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dksA8 GLY 1 HA2 -0.01 -0.00 0.09 -0.51 4.01 3.58 2dksA8 GLY 1 HA3 -0.01 -0.02 0.17 -0.51 4.01 3.64 2dksA8 SER 2 H -0.00 0.18 0.05 -0.55 8.46 8.13 2dksA8 SER 2 HA -0.00 0.06 0.64 -0.75 4.49 4.43 2dksA8 SER 2 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2dksA8 SER 2 HB3 -0.00 0.00 0.14 -0.04 3.93 4.03 2dksA8 SER 3 H -0.00 0.17 0.20 -0.55 8.46 8.28 2dksA8 SER 3 HA -0.00 0.02 0.32 -0.75 4.49 4.08 2dksA8 SER 3 HB2 -0.00 -0.07 -0.16 -0.04 3.95 3.67 2dksA8 SER 3 HB3 -0.00 0.12 0.16 -0.04 3.93 4.17 2dksA8 GLY 4 H -0.00 0.14 -0.35 -0.55 8.43 7.67 2dksA8 GLY 4 HA2 -0.00 0.15 0.67 -0.51 4.01 4.32 2dksA8 GLY 4 HA3 -0.01 0.02 0.09 -0.51 4.01 3.61 2dksA8 SER 5 H -0.00 0.14 0.14 -0.55 8.46 8.19 2dksA8 SER 5 HA -0.00 0.13 0.86 -0.75 4.49 4.72 2dksA8 SER 5 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 2dksA8 SER 5 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 2dksA8 SER 6 H -0.00 0.09 0.14 -0.55 8.46 8.14 2dksA8 SER 6 HA -0.00 0.15 0.61 -0.75 4.49 4.50 2dksA8 SER 6 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2dksA8 SER 6 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2dksA8 GLY 7 H -0.00 0.15 0.07 -0.55 8.43 8.10 2dksA8 GLY 7 HA2 0.00 0.15 0.62 -0.51 4.01 4.28 2dksA8 GLY 7 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 2dksA8 THR 8 H 0.00 0.11 0.13 -0.55 8.28 7.98 2dksA8 THR 8 HA 0.01 0.06 0.54 -0.75 4.39 4.25 2dksA8 THR 8 HB 0.01 0.08 0.05 -0.04 4.32 4.42 2dksA8 THR 8 HG23 0.00 -0.01 0.05 -0.04 1.22 1.23 2dksA8 ALA 9 H 0.01 0.12 0.21 -0.55 8.40 8.19 2dksA8 ALA 9 HA 0.02 0.16 0.80 -0.75 4.34 4.56 2dksA8 ALA 9 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2dksA8 GLN 10 H 0.03 0.19 0.05 -0.55 8.47 8.19 2dksA8 GLN 10 HA 0.02 0.04 0.57 -0.75 4.36 4.23 2dksA8 GLN 10 HB2 0.01 0.05 -0.01 -0.04 2.15 2.17 2dksA8 GLN 10 HB3 0.01 0.09 -0.23 -0.04 2.02 1.85 2dksA8 GLN 10 HG2 0.03 -0.04 -0.08 -0.04 2.40 2.26 2dksA8 GLN 10 HG3 0.03 0.04 -0.11 -0.04 2.39 2.30 2dksA8 GLN 10 HE21 0.02 0.05 -0.07 -0.04 6.97 6.93 2dksA8 GLN 10 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 2dksA8 LEU 11 H 0.02 0.10 0.10 -0.55 8.37 8.04 2dksA8 LEU 11 HA 0.03 0.26 0.40 -0.75 4.35 4.29 2dksA8 LEU 11 HB2 0.01 -0.05 0.16 -0.04 1.64 1.71 2dksA8 LEU 11 HB3 -0.01 0.00 0.10 -0.04 1.64 1.69 2dksA8 LEU 11 HG 0.01 0.12 -0.15 -0.04 1.64 1.59 2dksA8 LEU 11 HD13 -0.00 -0.04 -0.03 -0.04 0.93 0.82 2dksA8 LEU 11 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 2dksA8 THR 12 H 0.04 0.21 0.30 -0.55 8.28 8.28 2dksA8 THR 12 HA 0.02 0.17 0.89 -0.75 4.39 4.71 2dksA8 THR 12 HB 0.06 0.17 -0.06 -0.04 4.32 4.45 2dksA8 THR 12 HG23 0.17 -0.04 -0.16 -0.04 1.22 1.14 2dksA8 ILE 13 H 0.03 0.22 0.13 -0.55 8.25 8.08 2dksA8 ILE 13 HA -0.11 0.31 1.12 -0.75 4.18 4.75 2dksA8 ILE 13 HB 0.10 -0.08 0.02 -0.04 1.89 1.89 2dksA8 ILE 13 HG12 0.06 0.12 -0.10 -0.04 1.49 1.53 2dksA8 ILE 13 HG13 -0.01 -0.14 -0.50 -0.04 1.21 0.52 2dksA8 ILE 13 HG23 0.19 0.02 -0.23 -0.04 0.93 0.87 2dksA8 ILE 13 HD13 0.02 0.01 -0.02 -0.04 0.88 0.86 2dksA8 GLU 14 H -0.14 0.51 0.08 -0.55 8.60 8.51 2dksA8 GLU 14 HA 0.05 0.15 1.00 -0.75 4.29 4.73 2dksA8 GLU 14 HB2 0.14 -0.03 -0.10 -0.04 2.09 2.07 2dksA8 GLU 14 HB3 0.10 -0.04 0.03 -0.04 1.99 2.04 2dksA8 GLU 14 HG2 0.05 0.15 -0.27 -0.04 2.34 2.22 2dksA8 GLU 14 HG3 0.06 -0.01 0.03 -0.04 2.34 2.38 2dksA8 ALA 15 H 0.05 0.16 0.14 -0.55 8.40 8.20 2dksA8 ALA 15 HA -0.07 0.01 0.37 -0.75 4.34 3.90 2dksA8 ALA 15 HB3 0.05 0.07 0.04 -0.04 1.41 1.53 2dksA8 VAL 16 H -0.15 0.34 0.06 -0.55 8.24 7.93 2dksA8 VAL 16 HA -0.05 -0.08 0.70 -0.75 4.13 3.94 2dksA8 VAL 16 HB -0.11 0.07 0.23 -0.04 2.12 2.27 2dksA8 VAL 16 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.77 2dksA8 VAL 16 HG23 -0.02 0.00 -0.39 -0.04 0.95 0.49 2dksA8 PRO 17 HA -0.04 0.13 0.32 -0.51 4.44 4.34 2dksA8 PRO 17 HB2 -0.00 -0.09 -0.06 -0.04 2.28 2.08 2dksA8 PRO 17 HB3 -0.02 0.07 0.10 -0.04 2.02 2.12 2dksA8 PRO 17 HG2 -0.08 -0.04 -0.17 -0.04 2.03 1.70 2dksA8 PRO 17 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 2dksA8 PRO 17 HD2 -0.16 0.20 0.47 -0.04 3.68 4.15 2dksA8 PRO 17 HD3 -0.09 0.10 0.25 -0.04 3.65 3.87 2dksA8 SER 18 H 0.01 0.13 0.08 -0.55 8.46 8.14 2dksA8 SER 18 HA 0.04 0.13 0.47 -0.75 4.49 4.37 2dksA8 SER 18 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 2dksA8 SER 18 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 2dksA8 ASN 19 H 0.06 0.02 -0.20 -0.55 8.53 7.86 2dksA8 ASN 19 HA 0.18 0.33 0.75 -0.75 4.76 5.27 2dksA8 ASN 19 HB2 0.13 -0.08 0.05 -0.04 2.88 2.94 2dksA8 ASN 19 HB3 0.32 0.04 -0.04 -0.04 2.79 3.07 2dksA8 ASN 19 HD21 0.15 -0.00 -0.12 -0.04 7.03 7.02 2dksA8 ASN 19 HD22 0.08 -0.02 -0.05 -0.04 7.74 7.72 2dksA8 ALA 20 H 0.07 0.24 0.02 -0.55 8.40 8.19 2dksA8 ALA 20 HA -0.02 0.18 0.79 -0.75 4.34 4.54 2dksA8 ALA 20 HB3 -0.10 0.00 -0.10 -0.04 1.41 1.17 2dksA8 ALA 21 H -0.15 0.16 0.14 -0.55 8.40 8.00 2dksA8 ALA 21 HA -0.49 0.29 1.04 -0.75 4.34 4.43 2dksA8 ALA 21 HB3 -0.09 0.00 0.10 -0.04 1.41 1.39 2dksA8 GLU 22 H -0.10 0.26 0.10 -0.55 8.60 8.31 2dksA8 GLU 22 HA -0.03 0.04 0.10 -0.75 4.29 3.65 2dksA8 GLU 22 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 2dksA8 GLU 22 HB3 -0.02 0.11 0.01 -0.04 1.99 2.05 2dksA8 GLU 22 HG2 -0.01 -0.15 0.08 -0.04 2.34 2.22 2dksA8 GLU 22 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.18 2dksA8 GLY 23 H -0.02 0.57 0.08 -0.55 8.43 8.51 2dksA8 GLY 23 HA2 -0.02 0.01 0.40 -0.51 4.01 3.88 2dksA8 GLY 23 HA3 -0.03 0.14 0.71 -0.51 4.01 4.33 2dksA8 LYS 24 H -0.05 0.56 -0.27 -0.55 8.42 8.10 2dksA8 LYS 24 HA -0.05 0.13 0.66 -0.75 4.32 4.31 2dksA8 LYS 24 HB2 -0.08 -0.00 0.09 -0.04 1.87 1.83 2dksA8 LYS 24 HB3 -0.07 -0.01 0.18 -0.04 1.79 1.85 2dksA8 LYS 24 HG2 -0.05 0.13 -0.06 -0.04 1.46 1.45 2dksA8 LYS 24 HG3 -0.05 -0.21 0.12 -0.04 1.46 1.28 2dksA8 LYS 24 HD2 -0.03 -0.01 0.07 -0.04 1.69 1.68 2dksA8 LYS 24 HD3 -0.04 0.02 0.07 -0.04 1.68 1.69 2dksA8 LYS 24 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 2dksA8 LYS 24 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2dksA8 GLU 25 H -0.09 0.16 0.22 -0.55 8.60 8.35 2dksA8 GLU 25 HA -0.14 0.23 1.02 -0.75 4.29 4.65 2dksA8 GLU 25 HB2 -0.12 0.13 0.02 -0.04 2.09 2.07 2dksA8 GLU 25 HB3 -0.08 -0.09 0.06 -0.04 1.99 1.84 2dksA8 GLU 25 HG2 -0.07 0.02 -0.01 -0.04 2.34 2.24 2dksA8 GLU 25 HG3 -0.08 -0.09 0.15 -0.04 2.34 2.28 2dksA8 VAL 26 H -0.31 0.64 0.26 -0.55 8.24 8.28 2dksA8 VAL 26 HA -0.33 0.23 0.83 -0.75 4.13 4.11 2dksA8 VAL 26 HB -1.32 -0.06 0.00 -0.04 2.12 0.70 2dksA8 VAL 26 HG13 -0.88 0.06 -0.34 -0.04 0.97 -0.24 2dksA8 VAL 26 HG23 -0.63 -0.02 -0.42 -0.04 0.95 -0.16 2dksA8 LEU 27 H -0.26 0.79 0.16 -0.55 8.37 8.51 2dksA8 LEU 27 HA -0.33 0.11 0.87 -0.75 4.35 4.25 2dksA8 LEU 27 HB2 -0.25 -0.04 -0.00 -0.04 1.64 1.30 2dksA8 LEU 27 HB3 -0.20 0.25 0.26 -0.04 1.64 1.91 2dksA8 LEU 27 HG -0.28 -0.03 -0.49 -0.04 1.64 0.79 2dksA8 LEU 27 HD13 -0.72 -0.01 -0.23 -0.04 0.93 -0.08 2dksA8 LEU 27 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 2dksA8 LEU 28 H -0.35 0.52 0.12 -0.55 8.37 8.12 2dksA8 LEU 28 HA -0.12 0.10 0.54 -0.75 4.35 4.13 2dksA8 LEU 28 HB2 -0.35 -0.13 0.25 -0.04 1.64 1.36 2dksA8 LEU 28 HB3 0.08 0.06 -0.06 -0.04 1.64 1.68 2dksA8 LEU 28 HG -0.31 -0.01 -0.12 -0.04 1.64 1.16 2dksA8 LEU 28 HD13 -0.22 -0.00 0.02 -0.04 0.93 0.68 2dksA8 LEU 28 HD23 0.08 -0.01 -0.37 -0.04 0.89 0.55 2dksA8 LEU 29 H -0.11 0.57 0.22 -0.55 8.37 8.50 2dksA8 LEU 29 HA -0.13 0.00 0.44 -0.75 4.35 3.91 2dksA8 LEU 29 HB2 -0.08 0.18 0.14 -0.04 1.64 1.83 2dksA8 LEU 29 HB3 -0.14 0.01 -0.01 -0.04 1.64 1.46 2dksA8 LEU 29 HG -0.14 -0.01 -0.09 -0.04 1.64 1.37 2dksA8 LEU 29 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 2dksA8 LEU 29 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.76 2dksA8 VAL 30 H -0.13 0.15 0.16 -0.55 8.24 7.87 2dksA8 VAL 30 HA -0.25 0.29 1.15 -0.75 4.13 4.57 2dksA8 VAL 30 HB -0.06 0.04 0.02 -0.04 2.12 2.08 2dksA8 VAL 30 HG13 -0.06 0.02 -0.00 -0.04 0.97 0.88 2dksA8 VAL 30 HG23 0.04 -0.04 -0.40 -0.04 0.95 0.52 2dksA8 HIS 31 H -0.13 0.74 0.37 -0.55 8.41 8.85 2dksA8 HIS 31 HA 0.01 0.18 0.95 -0.75 4.63 5.02 2dksA8 HIS 31 HB2 0.01 0.02 0.01 -0.04 3.26 3.26 2dksA8 HIS 31 HB3 0.01 -0.06 0.11 -0.04 3.20 3.22 2dksA8 HIS 31 HD2 0.02 0.00 -0.18 -0.04 6.97 6.77 2dksA8 HIS 31 HE1 -0.00 0.00 -0.13 -0.04 7.75 7.58 2dksA8 ASN 32 H 0.12 0.18 0.13 -0.55 8.53 8.41 2dksA8 ASN 32 HA 0.05 0.05 0.29 -0.75 4.76 4.40 2dksA8 ASN 32 HB2 0.06 0.15 -0.62 -0.04 2.88 2.43 2dksA8 ASN 32 HB3 0.04 -0.03 0.02 -0.04 2.79 2.77 2dksA8 ASN 32 HD21 0.02 0.04 0.03 -0.04 7.03 7.09 2dksA8 ASN 32 HD22 0.03 0.09 0.03 -0.04 7.74 7.85 2dksA8 LEU 33 H 0.06 -0.05 -0.53 -0.55 8.37 7.31 2dksA8 LEU 33 HA 0.04 0.06 0.22 -0.75 4.35 3.91 2dksA8 LEU 33 HB2 0.06 -0.07 -0.06 -0.04 1.64 1.53 2dksA8 LEU 33 HB3 0.08 0.11 -0.07 -0.04 1.64 1.71 2dksA8 LEU 33 HG 0.02 -0.06 -0.26 -0.04 1.64 1.31 2dksA8 LEU 33 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2dksA8 LEU 33 HD23 0.01 0.01 -0.09 -0.04 0.89 0.79 2dksA8 PRO 34 HA 0.03 0.06 0.40 -0.51 4.44 4.42 2dksA8 PRO 34 HB2 0.04 -0.06 -0.23 -0.04 2.28 1.98 2dksA8 PRO 34 HB3 0.03 0.02 0.01 -0.04 2.02 2.05 2dksA8 PRO 34 HG2 0.10 0.03 -0.11 -0.04 2.03 2.00 2dksA8 PRO 34 HG3 0.07 0.02 -0.08 -0.04 2.03 2.00 2dksA8 PRO 34 HD2 0.10 0.11 0.09 -0.04 3.68 3.93 2dksA8 PRO 34 HD3 0.05 0.14 0.10 -0.04 3.65 3.90 2dksA8 GLN 35 H 0.03 0.09 0.10 -0.55 8.47 8.14 2dksA8 GLN 35 HA 0.03 0.09 0.32 -0.75 4.36 4.06 2dksA8 GLN 35 HB2 0.02 0.05 0.01 -0.04 2.15 2.19 2dksA8 GLN 35 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 2dksA8 GLN 35 HG2 0.02 -0.11 0.13 -0.04 2.40 2.39 2dksA8 GLN 35 HG3 0.01 0.05 0.06 -0.04 2.39 2.46 2dksA8 GLN 35 HE21 0.01 -0.06 0.05 -0.04 6.97 6.93 2dksA8 GLN 35 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 2dksA8 ASP 36 H 0.02 -0.02 -0.18 -0.55 8.40 7.68 2dksA8 ASP 36 HA 0.03 0.31 0.91 -0.75 4.63 5.13 2dksA8 ASP 36 HB2 0.01 -0.13 0.11 -0.04 2.71 2.66 2dksA8 ASP 36 HB3 0.01 0.07 0.03 -0.04 2.70 2.76 2dksA8 PRO 37 HA 0.01 0.01 0.41 -0.51 4.44 4.36 2dksA8 PRO 37 HB2 -0.11 -0.06 -0.11 -0.04 2.28 1.96 2dksA8 PRO 37 HB3 0.19 0.04 -0.01 -0.04 2.02 2.20 2dksA8 PRO 37 HG2 0.07 -0.00 -0.00 -0.04 2.03 2.05 2dksA8 PRO 37 HG3 0.22 0.11 -0.01 -0.04 2.03 2.31 2dksA8 PRO 37 HD2 0.06 0.11 0.18 -0.04 3.68 3.98 2dksA8 PRO 37 HD3 0.08 0.41 -0.13 -0.04 3.65 3.97 2dksA8 ARG 38 H -0.09 0.60 0.41 -0.55 8.46 8.83 2dksA8 ARG 38 HA -0.11 0.16 0.91 -0.75 4.34 4.55 2dksA8 ARG 38 HB2 -0.05 -0.12 -0.60 -0.04 1.90 1.08 2dksA8 ARG 38 HB3 -0.08 0.01 -0.15 -0.04 1.80 1.54 2dksA8 ARG 38 HG2 -0.09 -0.12 0.04 -0.04 1.67 1.45 2dksA8 ARG 38 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.57 2dksA8 ARG 38 HD2 -0.04 -0.04 0.11 -0.04 3.22 3.21 2dksA8 ARG 38 HD3 -0.05 0.08 0.00 -0.04 3.22 3.21 2dksA8 GLY 39 H -0.21 0.29 0.31 -0.55 8.43 8.27 2dksA8 GLY 39 HA2 -0.46 -0.08 0.61 -0.51 4.01 3.57 2dksA8 GLY 39 HA3 -0.21 0.10 0.55 -0.51 4.01 3.95 2dksA8 TYR 40 H -0.17 0.36 0.33 -0.55 8.29 8.25 2dksA8 TYR 40 HA 0.01 0.15 1.00 -0.75 4.56 4.97 2dksA8 TYR 40 HB2 0.25 -0.04 0.07 -0.04 3.06 3.31 2dksA8 TYR 40 HB3 0.10 0.04 0.02 -0.04 2.98 3.10 2dksA8 TYR 40 HD2 0.19 0.03 -0.06 -0.04 7.15 7.27 2dksA8 TYR 40 HE2 0.14 0.03 -0.10 -0.04 6.85 6.89 2dksA8 ASN 41 H 0.03 0.34 0.17 -0.55 8.53 8.52 2dksA8 ASN 41 HA 0.07 0.11 0.95 -0.75 4.76 5.13 2dksA8 ASN 41 HB2 0.17 0.17 0.16 -0.04 2.88 3.35 2dksA8 ASN 41 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.78 2dksA8 ASN 41 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.91 2dksA8 ASN 41 HD22 -0.03 0.01 0.06 -0.04 7.74 7.74 2dksA8 TRP 42 H 0.19 0.55 0.32 -0.55 7.97 8.49 2dksA8 TRP 42 HA 0.17 0.22 1.03 -0.75 4.62 5.29 2dksA8 TRP 42 HB2 0.03 -0.03 0.13 -0.04 3.23 3.32 2dksA8 TRP 42 HB3 0.12 0.08 0.04 -0.04 3.23 3.42 2dksA8 TRP 42 HD1 0.08 -0.03 -0.19 -0.04 7.22 7.05 2dksA8 TRP 42 HE1 -0.01 -0.08 -0.57 -0.04 10.20 9.49 2dksA8 TRP 42 HE3 0.19 0.04 -0.12 -0.04 7.59 7.65 2dksA8 TRP 42 HZ2 -0.06 0.28 0.12 -0.04 7.44 7.74 2dksA8 TRP 42 HZ3 0.11 0.24 0.05 -0.04 7.13 7.49 2dksA8 TRP 42 HH2 -0.01 0.04 0.01 -0.04 7.19 7.19 2dksA8 TYR 43 H 0.53 0.55 0.37 -0.55 8.29 9.19 2dksA8 TYR 43 HA 0.17 -0.09 1.09 -0.75 4.56 4.98 2dksA8 TYR 43 HB2 0.07 -0.03 0.03 -0.04 3.06 3.10 2dksA8 TYR 43 HB3 0.06 0.11 0.13 -0.04 2.98 3.24 2dksA8 TYR 43 HD2 0.04 0.19 -0.33 -0.04 7.15 7.01 2dksA8 TYR 43 HE2 0.01 0.01 -0.39 -0.04 6.85 6.44 2dksA8 LYS 44 H 0.20 0.74 0.37 -0.55 8.42 9.18 2dksA8 LYS 44 HA -0.16 0.18 1.14 -0.75 4.32 4.72 2dksA8 LYS 44 HB2 0.06 -0.00 0.08 -0.04 1.87 1.97 2dksA8 LYS 44 HB3 0.01 -0.03 0.25 -0.04 1.79 1.98 2dksA8 LYS 44 HG2 -0.13 -0.03 -0.03 -0.04 1.46 1.23 2dksA8 LYS 44 HG3 -0.40 0.06 0.13 -0.04 1.46 1.21 2dksA8 LYS 44 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 2dksA8 LYS 44 HD3 0.07 0.02 0.02 -0.04 1.68 1.74 2dksA8 LYS 44 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2dksA8 LYS 44 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2dksA8 GLY 45 H -0.23 0.59 0.34 -0.55 8.43 8.58 2dksA8 GLY 45 HA2 -0.11 0.04 0.32 -0.51 4.01 3.76 2dksA8 GLY 45 HA3 -0.05 0.15 0.99 -0.51 4.01 4.59 2dksA8 GLU 46 H -0.02 0.20 0.05 -0.55 8.60 8.28 2dksA8 GLU 46 HA -0.00 0.18 0.78 -0.75 4.29 4.50 2dksA8 GLU 46 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 2dksA8 GLU 46 HB3 -0.01 0.02 0.17 -0.04 1.99 2.12 2dksA8 GLU 46 HG2 0.01 0.03 -0.08 -0.04 2.34 2.25 2dksA8 GLU 46 HG3 -0.01 -0.07 -0.32 -0.04 2.34 1.90 2dksA8 THR 47 H -0.02 0.24 -0.31 -0.55 8.28 7.64 2dksA8 THR 47 HA -0.08 0.17 0.66 -0.75 4.39 4.38 2dksA8 THR 47 HB -0.06 -0.03 -0.07 -0.04 4.32 4.12 2dksA8 THR 47 HG23 -0.03 0.03 -0.23 -0.04 1.22 0.94 2dksA8 VAL 48 H -0.19 0.20 -0.04 -0.55 8.24 7.66 2dksA8 VAL 48 HA -1.16 0.23 0.64 -0.75 4.13 3.08 2dksA8 VAL 48 HB -0.28 0.00 0.11 -0.04 2.12 1.91 2dksA8 VAL 48 HG13 -0.62 0.01 -0.08 -0.04 0.97 0.25 2dksA8 VAL 48 HG23 -0.27 0.01 -0.21 -0.04 0.95 0.44 2dksA8 ASP 49 H -0.13 0.32 -0.43 -0.55 8.40 7.62 2dksA8 ASP 49 HA -0.01 0.21 0.85 -0.75 4.63 4.92 2dksA8 ASP 49 HB2 -0.02 0.02 -0.09 -0.04 2.71 2.58 2dksA8 ASP 49 HB3 0.04 -0.08 -0.02 -0.04 2.70 2.60 2dksA8 ALA 50 H 0.10 0.22 0.11 -0.55 8.40 8.28 2dksA8 ALA 50 HA 0.21 0.11 0.30 -0.75 4.34 4.21 2dksA8 ALA 50 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 2dksA8 ASN 51 H 0.07 0.03 -0.26 -0.55 8.53 7.83 2dksA8 ASN 51 HA 0.05 0.10 0.38 -0.75 4.76 4.54 2dksA8 ASN 51 HB2 0.04 -0.07 0.01 -0.04 2.88 2.83 2dksA8 ASN 51 HB3 0.04 0.07 -0.01 -0.04 2.79 2.84 2dksA8 ASN 51 HD21 0.03 -0.09 0.02 -0.04 7.03 6.95 2dksA8 ASN 51 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 2dksA8 ARG 52 H 0.13 0.20 -0.44 -0.55 8.46 7.79 2dksA8 ARG 52 HA 0.09 0.20 0.80 -0.75 4.34 4.67 2dksA8 ARG 52 HB2 0.13 -0.04 0.12 -0.04 1.90 2.08 2dksA8 ARG 52 HB3 0.09 0.10 0.32 -0.04 1.80 2.27 2dksA8 ARG 52 HG2 0.05 -0.14 -0.11 -0.04 1.67 1.43 2dksA8 ARG 52 HG3 0.03 -0.00 0.03 -0.04 1.67 1.69 2dksA8 ARG 52 HD2 0.03 0.06 0.05 -0.04 3.22 3.32 2dksA8 ARG 52 HD3 0.04 0.12 -0.19 -0.04 3.22 3.15 2dksA8 ARG 53 H 0.12 0.52 -0.46 -0.55 8.46 8.08 2dksA8 ARG 53 HA -0.25 0.07 0.74 -0.75 4.34 4.14 2dksA8 ARG 53 HB2 0.04 -0.10 -0.02 -0.04 1.90 1.78 2dksA8 ARG 53 HB3 -0.01 0.14 0.22 -0.04 1.80 2.11 2dksA8 ARG 53 HG2 -0.17 -0.09 -0.40 -0.04 1.67 0.97 2dksA8 ARG 53 HG3 -0.68 0.13 -0.11 -0.04 1.67 0.97 2dksA8 ARG 53 HD2 -0.13 -0.02 -0.15 -0.04 3.22 2.87 2dksA8 ARG 53 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.00 2dksA8 ILE 54 H -0.04 0.35 0.29 -0.55 8.25 8.30 2dksA8 ILE 54 HA 0.13 0.09 0.23 -0.75 4.18 3.88 2dksA8 ILE 54 HB 0.20 -0.07 -0.05 -0.04 1.89 1.93 2dksA8 ILE 54 HG12 0.19 0.13 -0.05 -0.04 1.49 1.72 2dksA8 ILE 54 HG13 0.18 -0.07 -0.14 -0.04 1.21 1.14 2dksA8 ILE 54 HG23 0.26 0.06 -0.12 -0.04 0.93 1.09 2dksA8 ILE 54 HD13 0.39 -0.01 -0.22 -0.04 0.88 0.99 2dksA8 ILE 55 H 0.01 0.36 0.11 -0.55 8.25 8.18 2dksA8 ILE 55 HA -0.19 0.06 0.55 -0.75 4.18 3.84 2dksA8 ILE 55 HB -0.37 0.09 -0.28 -0.04 1.89 1.29 2dksA8 ILE 55 HG12 -0.12 -0.01 -0.22 -0.04 1.49 1.10 2dksA8 ILE 55 HG13 -0.38 -0.01 -0.05 -0.04 1.21 0.73 2dksA8 ILE 55 HG23 0.10 -0.03 -0.21 -0.04 0.93 0.74 2dksA8 ILE 55 HD13 -0.76 0.01 -0.05 -0.04 0.88 0.03 2dksA8 GLY 56 H -0.08 0.37 0.08 -0.55 8.43 8.26 2dksA8 GLY 56 HA2 0.09 0.18 1.10 -0.51 4.01 4.87 2dksA8 GLY 56 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 2dksA8 TYR 57 H 0.18 0.79 0.37 -0.55 8.29 9.09 2dksA8 TYR 57 HA 0.00 0.32 1.07 -0.75 4.56 5.20 2dksA8 TYR 57 HB2 0.07 0.01 -0.13 -0.04 3.06 2.97 2dksA8 TYR 57 HB3 0.17 -0.08 0.02 -0.04 2.98 3.05 2dksA8 TYR 57 HD2 0.09 -0.01 -0.26 -0.04 7.15 6.93 2dksA8 TYR 57 HE2 0.02 0.04 -0.27 -0.04 6.85 6.61 2dksA8 VAL 58 H -0.55 0.79 0.27 -0.55 8.24 8.20 2dksA8 VAL 58 HA -0.42 0.15 1.18 -0.75 4.13 4.29 2dksA8 VAL 58 HB -0.24 -0.12 0.12 -0.04 2.12 1.84 2dksA8 VAL 58 HG13 -0.17 -0.00 0.04 -0.04 0.97 0.80 2dksA8 VAL 58 HG23 -0.13 0.05 -0.19 -0.04 0.95 0.64 2dksA8 ILE 59 H -0.46 0.38 0.16 -0.55 8.25 7.78 2dksA8 ILE 59 HA -0.27 0.10 0.50 -0.75 4.18 3.76 2dksA8 ILE 59 HB -0.17 0.11 -0.06 -0.04 1.89 1.72 2dksA8 ILE 59 HG12 0.15 0.04 -0.07 -0.04 1.49 1.57 2dksA8 ILE 59 HG13 -0.36 -0.13 -0.14 -0.04 1.21 0.54 2dksA8 ILE 59 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 2dksA8 ILE 59 HD13 -0.42 0.03 -0.29 -0.04 0.88 0.16 2dksA8 SER 60 H -0.19 0.31 0.08 -0.55 8.46 8.11 2dksA8 SER 60 HA -0.07 0.11 0.41 -0.75 4.49 4.19 2dksA8 SER 60 HB2 -0.08 0.04 0.17 -0.04 3.95 4.04 2dksA8 SER 60 HB3 -0.10 -0.04 0.07 -0.04 3.93 3.82 2dksA8 ASN 61 H -0.16 -0.00 -0.50 -0.55 8.53 7.32 2dksA8 ASN 61 HA -0.05 0.25 0.83 -0.75 4.76 5.04 2dksA8 ASN 61 HB2 -0.06 -0.01 -0.10 -0.04 2.88 2.66 2dksA8 ASN 61 HB3 -0.09 -0.06 -0.00 -0.04 2.79 2.60 2dksA8 ASN 61 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.89 2dksA8 ASN 61 HD22 -0.02 0.01 0.01 -0.04 7.74 7.70 2dksA8 GLN 62 H -0.15 0.07 -0.33 -0.55 8.47 7.51 2dksA8 GLN 62 HA -0.04 0.01 0.39 -0.75 4.36 3.97 2dksA8 GLN 62 HB2 0.04 0.04 -0.20 -0.04 2.15 1.99 2dksA8 GLN 62 HB3 0.15 -0.06 0.19 -0.04 2.02 2.27 2dksA8 GLN 62 HG2 0.16 -0.05 0.10 -0.04 2.40 2.57 2dksA8 GLN 62 HG3 0.03 0.14 -0.02 -0.04 2.39 2.49 2dksA8 GLN 62 HE21 0.03 0.03 -0.07 -0.04 6.97 6.92 2dksA8 GLN 62 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 2dksA8 GLN 63 H -0.18 0.05 -0.37 -0.55 8.47 7.43 2dksA8 GLN 63 HA 0.06 0.20 0.94 -0.75 4.36 4.81 2dksA8 GLN 63 HB2 -0.02 0.17 -0.01 -0.04 2.15 2.25 2dksA8 GLN 63 HB3 -0.05 -0.13 -0.02 -0.04 2.02 1.78 2dksA8 GLN 63 HG2 0.00 0.04 -0.18 -0.04 2.40 2.23 2dksA8 GLN 63 HG3 0.01 0.03 0.07 -0.04 2.39 2.46 2dksA8 GLN 63 HE21 -0.02 -0.02 -0.22 -0.04 6.97 6.67 2dksA8 GLN 63 HE22 -0.02 -0.02 -0.08 -0.04 7.69 7.53 2dksA8 ILE 64 H 0.06 0.24 0.19 -0.55 8.25 8.19 2dksA8 ILE 64 HA 0.13 0.23 1.12 -0.75 4.18 4.90 2dksA8 ILE 64 HB 0.05 0.01 0.11 -0.04 1.89 2.02 2dksA8 ILE 64 HG12 0.23 -0.03 -0.12 -0.04 1.49 1.52 2dksA8 ILE 64 HG13 0.29 -0.03 -0.47 -0.04 1.21 0.95 2dksA8 ILE 64 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 2dksA8 ILE 64 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.73 2dksA8 THR 65 H -0.00 0.63 0.22 -0.55 8.28 8.59 2dksA8 THR 65 HA -0.03 0.22 0.93 -0.75 4.39 4.76 2dksA8 THR 65 HB -0.02 -0.06 0.11 -0.04 4.32 4.30 2dksA8 THR 65 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2dksA8 PRO 66 HA -0.37 -0.07 0.58 -0.51 4.44 4.06 2dksA8 PRO 66 HB2 -0.09 0.16 0.04 -0.04 2.28 2.35 2dksA8 PRO 66 HB3 -0.85 -0.05 0.13 -0.04 2.02 1.21 2dksA8 PRO 66 HG2 -0.01 0.06 0.11 -0.04 2.03 2.14 2dksA8 PRO 66 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2dksA8 PRO 66 HD2 -0.04 0.13 0.23 -0.04 3.68 3.96 2dksA8 PRO 66 HD3 -0.10 0.10 -0.03 -0.04 3.65 3.59 2dksA8 GLY 67 H -0.10 0.31 0.07 -0.55 8.43 8.17 2dksA8 GLY 67 HA2 0.00 0.13 0.74 -0.51 4.01 4.37 2dksA8 GLY 67 HA3 -0.00 0.16 0.34 -0.51 4.01 4.00 2dksA8 PRO 68 HA 0.06 0.09 0.51 -0.51 4.44 4.58 2dksA8 PRO 68 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 2dksA8 PRO 68 HB3 0.04 -0.03 0.16 -0.04 2.02 2.14 2dksA8 PRO 68 HG2 0.05 0.21 0.18 -0.04 2.03 2.44 2dksA8 PRO 68 HG3 0.04 -0.07 0.17 -0.04 2.03 2.13 2dksA8 PRO 68 HD2 0.04 0.27 0.31 -0.04 3.68 4.26 2dksA8 PRO 68 HD3 0.03 0.05 0.21 -0.04 3.65 3.90 2dksA8 ALA 69 H 0.07 0.37 -0.15 -0.55 8.40 8.14 2dksA8 ALA 69 HA 0.07 0.12 0.52 -0.75 4.34 4.29 2dksA8 ALA 69 HB3 0.09 -0.00 -0.22 -0.04 1.41 1.23 2dksA8 TYR 70 H 0.16 0.32 -0.94 -0.55 8.29 7.28 2dksA8 TYR 70 HA 0.03 0.03 0.95 -0.75 4.56 4.81 2dksA8 TYR 70 HB2 0.02 0.21 0.11 -0.04 3.06 3.36 2dksA8 TYR 70 HB3 0.02 0.07 0.06 -0.04 2.98 3.09 2dksA8 TYR 70 HD2 0.02 0.10 -0.02 -0.04 7.15 7.20 2dksA8 TYR 70 HE2 -0.00 0.02 -0.03 -0.04 6.85 6.80 2dksA8 SER 71 H -0.49 0.01 0.16 -0.55 8.46 7.60 2dksA8 SER 71 HA -0.11 0.28 0.83 -0.75 4.49 4.75 2dksA8 SER 71 HB2 -0.13 -0.06 0.02 -0.04 3.95 3.74 2dksA8 SER 71 HB3 -0.08 0.04 0.14 -0.04 3.93 3.98 2dksA8 ASN 72 H -1.12 0.08 0.02 -0.55 8.53 6.96 2dksA8 ASN 72 HA -0.47 0.05 0.31 -0.75 4.76 3.89 2dksA8 ASN 72 HB2 -0.10 -0.03 -0.21 -0.04 2.88 2.50 2dksA8 ASN 72 HB3 -0.11 0.16 0.18 -0.04 2.79 2.98 2dksA8 ASN 72 HD21 0.13 -0.03 0.03 -0.04 7.03 7.13 2dksA8 ASN 72 HD22 0.07 -0.00 0.02 -0.04 7.74 7.78 2dksA8 ARG 73 H -0.51 -0.22 -0.11 -0.55 8.46 7.06 2dksA8 ARG 73 HA -0.11 0.25 0.90 -0.75 4.34 4.62 2dksA8 ARG 73 HB2 -0.13 -0.12 -0.01 -0.04 1.90 1.60 2dksA8 ARG 73 HB3 -0.08 0.09 0.02 -0.04 1.80 1.79 2dksA8 ARG 73 HG2 -0.09 0.08 -0.15 -0.04 1.67 1.46 2dksA8 ARG 73 HG3 -0.13 0.13 -0.29 -0.04 1.67 1.34 2dksA8 ARG 73 HD2 -0.05 0.13 -0.04 -0.04 3.22 3.21 2dksA8 ARG 73 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.07 2dksA8 GLU 74 H -0.23 -0.18 0.13 -0.55 8.60 7.78 2dksA8 GLU 74 HA -0.06 0.38 0.72 -0.75 4.29 4.57 2dksA8 GLU 74 HB2 0.15 -0.07 0.04 -0.04 2.09 2.18 2dksA8 GLU 74 HB3 -0.02 -0.01 -0.13 -0.04 1.99 1.79 2dksA8 GLU 74 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.24 2dksA8 GLU 74 HG3 -0.10 0.02 -0.11 -0.04 2.34 2.11 2dksA8 THR 75 H -0.04 0.35 0.16 -0.55 8.28 8.20 2dksA8 THR 75 HA 0.06 0.08 0.78 -0.75 4.39 4.55 2dksA8 THR 75 HB 0.03 -0.03 0.10 -0.04 4.32 4.39 2dksA8 THR 75 HG23 -0.12 -0.01 -0.05 -0.04 1.22 1.00 2dksA8 ILE 76 H 0.02 0.10 0.04 -0.55 8.25 7.85 2dksA8 ILE 76 HA 0.07 0.17 0.52 -0.75 4.18 4.19 2dksA8 ILE 76 HB 0.04 0.02 -0.12 -0.04 1.89 1.79 2dksA8 ILE 76 HG12 0.22 0.01 -0.24 -0.04 1.49 1.43 2dksA8 ILE 76 HG13 0.09 -0.06 -0.12 -0.04 1.21 1.08 2dksA8 ILE 76 HG23 0.42 0.03 -0.05 -0.04 0.93 1.30 2dksA8 ILE 76 HD13 0.01 0.03 -0.12 -0.04 0.88 0.76 2dksA8 TYR 77 H 0.21 0.12 0.26 -0.55 8.29 8.34 2dksA8 TYR 77 HA -0.05 0.28 0.83 -0.75 4.56 4.85 2dksA8 TYR 77 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.05 2dksA8 TYR 77 HB3 -0.04 -0.11 0.04 -0.04 2.98 2.83 2dksA8 TYR 77 HD2 -0.07 0.03 -0.32 -0.04 7.15 6.75 2dksA8 TYR 77 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 2dksA8 PRO 78 HA 0.33 0.10 0.38 -0.51 4.44 4.74 2dksA8 PRO 78 HB2 0.12 0.07 0.07 -0.04 2.28 2.51 2dksA8 PRO 78 HB3 0.08 0.05 0.09 -0.04 2.02 2.21 2dksA8 PRO 78 HG2 0.10 0.05 -0.02 -0.04 2.03 2.12 2dksA8 PRO 78 HG3 0.02 0.08 0.04 -0.04 2.03 2.13 2dksA8 PRO 78 HD2 0.14 0.11 0.19 -0.04 3.68 4.08 2dksA8 PRO 78 HD3 -0.14 0.20 0.15 -0.04 3.65 3.82 2dksA8 ASN 79 H 0.07 -0.05 -0.81 -0.55 8.53 7.19 2dksA8 ASN 79 HA 0.04 0.28 0.82 -0.75 4.76 5.14 2dksA8 ASN 79 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.77 2dksA8 ASN 79 HB3 0.02 0.07 0.12 -0.04 2.79 2.95 2dksA8 ASN 79 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.99 2dksA8 ASN 79 HD22 0.09 0.03 -0.07 -0.04 7.74 7.74 2dksA8 ALA 80 H -0.75 0.35 -0.16 -0.55 8.40 7.30 2dksA8 ALA 80 HA -0.99 -0.02 0.26 -0.75 4.34 2.84 2dksA8 ALA 80 HB3 -0.31 0.01 -0.12 -0.04 1.41 0.95 2dksA8 SER 81 H 0.03 -0.08 -0.09 -0.55 8.46 7.78 2dksA8 SER 81 HA 0.32 0.40 0.90 -0.75 4.49 5.36 2dksA8 SER 81 HB2 -0.34 -0.08 -0.16 -0.04 3.95 3.32 2dksA8 SER 81 HB3 -0.21 0.24 -0.20 -0.04 3.93 3.72 2dksA8 LEU 82 H -0.48 0.38 0.15 -0.55 8.37 7.86 2dksA8 LEU 82 HA -0.33 0.26 0.87 -0.75 4.35 4.40 2dksA8 LEU 82 HB2 -2.80 -0.02 -0.15 -0.04 1.64 -1.37 2dksA8 LEU 82 HB3 -1.66 0.04 0.09 -0.04 1.64 0.06 2dksA8 LEU 82 HG -0.42 -0.00 -0.34 -0.04 1.64 0.83 2dksA8 LEU 82 HD13 -0.28 -0.02 -0.26 -0.04 0.93 0.33 2dksA8 LEU 82 HD23 -0.46 0.01 -0.13 -0.04 0.89 0.27 2dksA8 LEU 83 H -0.07 0.84 0.22 -0.55 8.37 8.81 2dksA8 LEU 83 HA -0.27 0.16 0.84 -0.75 4.35 4.32 2dksA8 LEU 83 HB2 -0.07 -0.03 -0.02 -0.04 1.64 1.48 2dksA8 LEU 83 HB3 0.16 0.08 0.19 -0.04 1.64 2.02 2dksA8 LEU 83 HG -0.07 0.01 -0.48 -0.04 1.64 1.06 2dksA8 LEU 83 HD13 -0.12 -0.00 -0.22 -0.04 0.93 0.54 2dksA8 LEU 83 HD23 0.06 0.00 -0.08 -0.04 0.89 0.84 2dksA8 MET 84 H -0.31 0.83 0.34 -0.55 8.47 8.79 2dksA8 MET 84 HA -0.14 0.05 0.63 -0.75 4.52 4.32 2dksA8 MET 84 HB2 -0.28 0.08 0.07 -0.04 2.15 1.98 2dksA8 MET 84 HB3 -0.27 -0.13 0.07 -0.04 2.03 1.65 2dksA8 MET 84 HG2 0.01 0.02 -0.19 -0.04 2.63 2.43 2dksA8 MET 84 HG3 -0.06 -0.02 -0.05 -0.04 2.56 2.39 2dksA8 MET 84 HE3 -0.44 0.01 -0.08 -0.04 2.10 1.55 2dksA8 ARG 85 H -0.08 0.21 0.02 -0.55 8.46 8.05 2dksA8 ARG 85 HA -0.08 0.08 0.88 -0.75 4.34 4.46 2dksA8 ARG 85 HB2 -0.06 0.21 0.14 -0.04 1.90 2.14 2dksA8 ARG 85 HB3 -0.05 -0.01 -0.01 -0.04 1.80 1.69 2dksA8 ARG 85 HG2 -0.06 -0.06 -0.06 -0.04 1.67 1.45 2dksA8 ARG 85 HG3 -0.06 0.01 -0.27 -0.04 1.67 1.31 2dksA8 ARG 85 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.05 2dksA8 ARG 85 HD3 -0.05 0.10 0.01 -0.04 3.22 3.25 2dksA8 ASN 86 H -0.05 0.17 -0.08 -0.55 8.53 8.02 2dksA8 ASN 86 HA -0.03 0.05 0.25 -0.75 4.76 4.28 2dksA8 ASN 86 HB2 -0.04 0.11 -0.26 -0.04 2.88 2.66 2dksA8 ASN 86 HB3 -0.02 -0.03 0.24 -0.04 2.79 2.93 2dksA8 ASN 86 HD21 -0.04 -0.01 -0.17 -0.04 7.03 6.77 2dksA8 ASN 86 HD22 -0.03 0.00 -0.00 -0.04 7.74 7.66 2dksA8 VAL 87 H -0.03 0.65 -0.17 -0.55 8.24 8.14 2dksA8 VAL 87 HA 0.06 0.08 0.18 -0.75 4.13 3.70 2dksA8 VAL 87 HB 0.21 -0.07 -0.11 -0.04 2.12 2.11 2dksA8 VAL 87 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.66 2dksA8 VAL 87 HG23 -0.01 -0.08 -0.41 -0.04 0.95 0.41 2dksA8 THR 88 H 0.07 0.22 0.11 -0.55 8.28 8.13 2dksA8 THR 88 HA 0.01 0.12 0.63 -0.75 4.39 4.39 2dksA8 THR 88 HB 0.01 -0.12 0.12 -0.04 4.32 4.29 2dksA8 THR 88 HG23 0.00 0.09 -0.06 -0.04 1.22 1.22 2dksA8 ARG 89 H 0.00 0.22 0.10 -0.55 8.46 8.23 2dksA8 ARG 89 HA 0.00 0.13 0.33 -0.75 4.34 4.05 2dksA8 ARG 89 HB2 0.01 0.10 0.07 -0.04 1.90 2.04 2dksA8 ARG 89 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 2dksA8 ARG 89 HG2 0.00 -0.04 0.08 -0.04 1.67 1.67 2dksA8 ARG 89 HG3 0.00 0.02 -0.10 -0.04 1.67 1.55 2dksA8 ARG 89 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 2dksA8 ARG 89 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 2dksA8 ASN 90 H 0.00 -0.06 -0.39 -0.55 8.53 7.54 2dksA8 ASN 90 HA -0.01 0.19 0.54 -0.75 4.76 4.73 2dksA8 ASN 90 HB2 0.00 -0.01 0.03 -0.04 2.88 2.87 2dksA8 ASN 90 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 2dksA8 ASN 90 HD21 0.01 -0.04 -0.14 -0.04 7.03 6.82 2dksA8 ASN 90 HD22 0.00 0.02 -0.11 -0.04 7.74 7.61 2dksA8 ASP 91 H 0.01 -0.06 -0.16 -0.55 8.40 7.64 2dksA8 ASP 91 HA 0.06 0.04 0.26 -0.75 4.63 4.24 2dksA8 ASP 91 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 2dksA8 ASP 91 HB3 0.04 0.01 -0.10 -0.04 2.70 2.61 2dksA8 THR 92 H -0.06 0.07 -0.67 -0.55 8.28 7.06 2dksA8 THR 92 HA -0.25 -0.02 0.34 -0.75 4.39 3.71 2dksA8 THR 92 HB -0.04 0.13 0.12 -0.04 4.32 4.49 2dksA8 THR 92 HG23 -0.05 -0.01 0.12 -0.04 1.22 1.24 2dksA8 GLY 93 H -0.07 0.12 0.15 -0.55 8.43 8.09 2dksA8 GLY 93 HA2 -0.04 0.01 0.40 -0.51 4.01 3.88 2dksA8 GLY 93 HA3 -0.08 0.08 0.55 -0.51 4.01 4.05 2dksA8 SER 94 H -0.21 0.29 0.21 -0.55 8.46 8.20 2dksA8 SER 94 HA 0.09 0.10 0.70 -0.75 4.49 4.63 2dksA8 SER 94 HB2 -0.06 -0.15 -0.11 -0.04 3.95 3.60 2dksA8 SER 94 HB3 0.02 0.06 -0.15 -0.04 3.93 3.82 2dksA8 TYR 95 H 0.26 0.14 -0.04 -0.55 8.29 8.10 2dksA8 TYR 95 HA 0.19 0.08 1.04 -0.75 4.56 5.12 2dksA8 TYR 95 HB2 0.28 0.24 0.18 -0.04 3.06 3.72 2dksA8 TYR 95 HB3 0.44 0.03 0.12 -0.04 2.98 3.52 2dksA8 TYR 95 HD2 0.10 -0.05 -0.11 -0.04 7.15 7.06 2dksA8 TYR 95 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.67 2dksA8 THR 96 H 0.20 0.20 0.04 -0.55 8.28 8.18 2dksA8 THR 96 HA 0.07 0.10 0.75 -0.75 4.39 4.56 2dksA8 THR 96 HB 0.04 0.02 -0.15 -0.04 4.32 4.18 2dksA8 THR 96 HG23 -0.08 -0.01 -0.28 -0.04 1.22 0.81 2dksA8 LEU 97 H -0.18 0.59 0.31 -0.55 8.37 8.54 2dksA8 LEU 97 HA -0.57 0.18 1.09 -0.75 4.35 4.30 2dksA8 LEU 97 HB2 -3.38 -0.01 0.00 -0.04 1.64 -1.79 2dksA8 LEU 97 HB3 -0.84 0.09 0.22 -0.04 1.64 1.07 2dksA8 LEU 97 HG -1.33 0.19 -0.05 -0.04 1.64 0.42 2dksA8 LEU 97 HD13 -0.32 -0.03 -0.21 -0.04 0.93 0.33 2dksA8 LEU 97 HD23 -1.15 0.02 -0.25 -0.04 0.89 -0.54 2dksA8 GLN 98 H -0.03 0.77 0.31 -0.55 8.47 8.98 2dksA8 GLN 98 HA -0.08 0.27 0.95 -0.75 4.36 4.74 2dksA8 GLN 98 HB2 -0.09 -0.07 0.00 -0.04 2.15 1.95 2dksA8 GLN 98 HB3 0.14 0.01 0.14 -0.04 2.02 2.27 2dksA8 GLN 98 HG2 0.01 -0.06 -0.39 -0.04 2.40 1.91 2dksA8 GLN 98 HG3 -0.04 0.15 -0.03 -0.04 2.39 2.42 2dksA8 GLN 98 HE21 -0.05 0.03 -0.10 -0.04 6.97 6.80 2dksA8 GLN 98 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.53 2dksA8 VAL 99 H -0.03 0.24 0.19 -0.55 8.24 8.08 2dksA8 VAL 99 HA 0.07 0.27 1.22 -0.75 4.13 4.94 2dksA8 VAL 99 HB 0.19 -0.01 -0.03 -0.04 2.12 2.23 2dksA8 VAL 99 HG13 0.02 -0.00 0.04 -0.04 0.97 0.99 2dksA8 VAL 99 HG23 0.20 0.03 -0.12 -0.04 0.95 1.02 2dksA8 ILE 100 H -0.01 0.75 0.42 -0.55 8.25 8.86 2dksA8 ILE 100 HA -0.01 0.22 1.03 -0.75 4.18 4.66 2dksA8 ILE 100 HB -0.05 -0.07 0.17 -0.04 1.89 1.90 2dksA8 ILE 100 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.38 2dksA8 ILE 100 HG13 -0.01 -0.00 -0.07 -0.04 1.21 1.10 2dksA8 ILE 100 HG23 -0.03 0.09 -0.04 -0.04 0.93 0.91 2dksA8 ILE 100 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2dksA8 LYS 101 H -0.01 0.65 0.26 -0.55 8.42 8.76 2dksA8 LYS 101 HA -0.01 0.16 0.77 -0.75 4.32 4.48 2dksA8 LYS 101 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.81 2dksA8 LYS 101 HB3 -0.00 -0.15 0.19 -0.04 1.79 1.79 2dksA8 LYS 101 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 2dksA8 LYS 101 HG3 0.01 0.05 -0.13 -0.04 1.46 1.35 2dksA8 LYS 101 HD2 0.01 0.07 -0.14 -0.04 1.69 1.59 2dksA8 LYS 101 HD3 -0.00 0.03 -0.24 -0.04 1.68 1.43 2dksA8 LYS 101 HE2 -0.00 0.03 -0.26 -0.04 2.99 2.72 2dksA8 LYS 101 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 2dksA8 LEU 102 H -0.01 0.25 0.20 -0.55 8.37 8.26 2dksA8 LEU 102 HA -0.03 0.19 0.65 -0.75 4.35 4.41 2dksA8 LEU 102 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.72 2dksA8 LEU 102 HB3 -0.01 0.02 0.06 -0.04 1.64 1.66 2dksA8 LEU 102 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 2dksA8 LEU 102 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 2dksA8 LEU 102 HD23 -0.03 0.06 -0.35 -0.04 0.89 0.53 2dksA8 ASN 103 H -0.01 0.01 -0.06 -0.55 8.53 7.92 2dksA8 ASN 103 HA -0.01 0.20 0.53 -0.75 4.76 4.72 2dksA8 ASN 103 HB2 -0.01 0.07 0.14 -0.04 2.88 3.05 2dksA8 ASN 103 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 2dksA8 ASN 103 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 2dksA8 ASN 103 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.63 2dksA8 LEU 104 H -0.02 0.13 -1.05 -0.55 8.37 6.89 2dksA8 LEU 104 HA -0.02 0.07 0.21 -0.75 4.35 3.87 2dksA8 LEU 104 HB2 -0.01 0.23 0.18 -0.04 1.64 2.00 2dksA8 LEU 104 HB3 -0.01 -0.04 0.17 -0.04 1.64 1.72 2dksA8 LEU 104 HG -0.01 -0.00 -0.36 -0.04 1.64 1.22 2dksA8 LEU 104 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2dksA8 LEU 104 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 2dksA8 MET 105 H -0.01 -0.05 -0.18 -0.55 8.47 7.69 2dksA8 MET 105 HA -0.01 0.29 0.87 -0.75 4.52 4.92 2dksA8 MET 105 HB2 -0.01 -0.15 -0.08 -0.04 2.15 1.86 2dksA8 MET 105 HB3 -0.01 0.03 0.05 -0.04 2.03 2.06 2dksA8 MET 105 HG2 -0.01 0.11 -0.05 -0.04 2.63 2.64 2dksA8 MET 105 HG3 -0.01 0.09 -0.31 -0.04 2.56 2.29 2dksA8 MET 105 HE3 -0.01 0.00 0.03 -0.04 2.10 2.09 2dksA8 SER 106 H -0.01 0.27 0.17 -0.55 8.46 8.34 2dksA8 SER 106 HA -0.01 0.22 0.92 -0.75 4.49 4.87 2dksA8 SER 106 HB2 -0.02 0.09 -0.10 -0.04 3.95 3.88 2dksA8 SER 106 HB3 -0.01 0.02 -0.15 -0.04 3.93 3.75 2dksA8 GLU 107 H -0.01 0.65 0.33 -0.55 8.60 9.02 2dksA8 GLU 107 HA -0.02 0.18 0.90 -0.75 4.29 4.59 2dksA8 GLU 107 HB2 -0.01 0.02 0.18 -0.04 2.09 2.24 2dksA8 GLU 107 HB3 -0.02 0.05 0.11 -0.04 1.99 2.09 2dksA8 GLU 107 HG2 0.00 -0.07 -0.09 -0.04 2.34 2.13 2dksA8 GLU 107 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 2dksA8 GLU 108 H -0.03 0.23 0.22 -0.55 8.60 8.47 2dksA8 GLU 108 HA -0.07 0.17 0.79 -0.75 4.29 4.42 2dksA8 GLU 108 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.02 2dksA8 GLU 108 HB3 -0.05 -0.01 -0.09 -0.04 1.99 1.80 2dksA8 GLU 108 HG2 -0.08 -0.05 -0.09 -0.04 2.34 2.07 2dksA8 GLU 108 HG3 -0.06 0.20 -0.33 -0.04 2.34 2.10 2dksA8 VAL 109 H -0.09 0.21 0.06 -0.55 8.24 7.87 2dksA8 VAL 109 HA -0.02 0.08 0.62 -0.75 4.13 4.06 2dksA8 VAL 109 HB -0.04 0.22 -0.08 -0.04 2.12 2.18 2dksA8 VAL 109 HG13 -0.14 -0.02 -0.04 -0.04 0.97 0.73 2dksA8 VAL 109 HG23 -0.01 -0.03 -0.26 -0.04 0.95 0.62 2dksA8 THR 110 H 0.01 0.18 0.12 -0.55 8.28 8.04 2dksA8 THR 110 HA 0.07 0.11 0.70 -0.75 4.39 4.52 2dksA8 THR 110 HB 0.05 0.03 0.20 -0.04 4.32 4.56 2dksA8 THR 110 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 2dksA8 GLY 111 H 0.20 0.60 0.40 -0.55 8.43 9.10 2dksA8 GLY 111 HA2 0.15 0.18 1.06 -0.51 4.01 4.89 2dksA8 GLY 111 HA3 0.24 -0.00 0.34 -0.51 4.01 4.07 2dksA8 GLN 112 H 0.17 0.22 0.15 -0.55 8.47 8.45 2dksA8 GLN 112 HA 0.26 0.21 0.87 -0.75 4.36 4.95 2dksA8 GLN 112 HB2 0.21 -0.05 0.02 -0.04 2.15 2.29 2dksA8 GLN 112 HB3 0.30 -0.31 -0.04 -0.04 2.02 1.94 2dksA8 GLN 112 HG2 0.08 0.04 -0.20 -0.04 2.40 2.28 2dksA8 GLN 112 HG3 0.08 0.38 0.13 -0.04 2.39 2.94 2dksA8 GLN 112 HE21 0.09 -0.07 0.04 -0.04 6.97 6.99 2dksA8 GLN 112 HE22 0.08 0.09 -0.07 -0.04 7.69 7.75 2dksA8 PHE 113 H -0.19 0.16 0.12 -0.55 8.34 7.88 2dksA8 PHE 113 HA 0.03 0.21 0.73 -0.75 4.62 4.83 2dksA8 PHE 113 HB2 -0.02 0.09 0.06 -0.04 3.15 3.24 2dksA8 PHE 113 HB3 -0.04 0.03 -0.21 -0.04 3.06 2.80 2dksA8 PHE 113 HD2 -0.12 0.05 -0.32 -0.04 7.28 6.85 2dksA8 PHE 113 HE2 -0.31 -0.01 -0.21 -0.04 7.38 6.81 2dksA8 PHE 113 HZ -0.16 -0.04 -0.16 -0.04 7.32 6.92 2dksA8 SER 114 H 0.27 0.43 0.24 -0.55 8.46 8.85 2dksA8 SER 114 HA -0.05 0.13 0.97 -0.75 4.49 4.78 2dksA8 SER 114 HB2 0.10 0.04 0.10 -0.04 3.95 4.15 2dksA8 SER 114 HB3 0.08 0.04 -0.03 -0.04 3.93 3.98 2dksA8 VAL 115 H 0.01 0.21 0.14 -0.55 8.24 8.05 2dksA8 VAL 115 HA 0.01 0.35 0.90 -0.75 4.13 4.64 2dksA8 VAL 115 HB 0.01 0.03 -0.20 -0.04 2.12 1.92 2dksA8 VAL 115 HG13 -0.04 -0.04 -0.51 -0.04 0.97 0.34 2dksA8 VAL 115 HG23 0.18 -0.01 -0.37 -0.04 0.95 0.71 2dksA8 HIS 116 H -0.47 0.60 0.27 -0.55 8.41 8.26 2dksA8 HIS 116 HA 0.02 0.24 0.93 -0.75 4.63 5.07 2dksA8 HIS 116 HB2 0.01 0.05 -0.11 -0.04 3.26 3.18 2dksA8 HIS 116 HB3 0.02 0.03 -0.12 -0.04 3.20 3.09 2dksA8 HIS 116 HD2 0.04 -0.03 -0.25 -0.04 6.97 6.67 2dksA8 HIS 116 HE1 0.01 -0.04 -0.16 -0.04 7.75 7.51 2dksA8 PRO 117 HA 0.01 -0.04 0.46 -0.51 4.44 4.36 2dksA8 PRO 117 HB2 0.03 0.10 0.06 -0.04 2.28 2.43 2dksA8 PRO 117 HB3 0.02 -0.02 0.10 -0.04 2.02 2.09 2dksA8 PRO 117 HG2 0.05 0.07 0.13 -0.04 2.03 2.23 2dksA8 PRO 117 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 2dksA8 PRO 117 HD2 0.11 0.13 0.19 -0.04 3.68 4.07 2dksA8 PRO 117 HD3 0.06 0.15 0.18 -0.04 3.65 3.99 2dksA8 GLU 118 H 0.01 0.09 0.31 -0.55 8.60 8.47 2dksA8 GLU 118 HA 0.12 -0.01 0.29 -0.75 4.29 3.94 2dksA8 GLU 118 HB2 0.01 -0.03 0.18 -0.04 2.09 2.21 2dksA8 GLU 118 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 2dksA8 GLU 118 HG2 0.02 0.00 -0.00 -0.04 2.34 2.32 2dksA8 GLU 118 HG3 0.04 0.03 -0.11 -0.04 2.34 2.26 2dksA8 THR 119 H 0.06 0.13 0.21 -0.55 8.28 8.13 2dksA8 THR 119 HA 0.02 0.11 0.80 -0.75 4.39 4.56 2dksA8 THR 119 HB 0.02 0.04 0.04 -0.04 4.32 4.38 2dksA8 THR 119 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 2dksA8 PRO 120 HA 0.01 0.05 0.45 -0.51 4.44 4.43 2dksA8 PRO 120 HB2 0.00 0.02 -0.04 -0.04 2.28 2.23 2dksA8 PRO 120 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2dksA8 PRO 120 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2dksA8 PRO 120 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2dksA8 PRO 120 HD2 0.01 0.12 0.24 -0.04 3.68 4.00 2dksA8 PRO 120 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 2dksA8 LYS 121 H 0.00 0.18 0.17 -0.55 8.42 8.21 2dksA8 LYS 121 HA 0.00 0.13 0.64 -0.75 4.32 4.33 2dksA8 LYS 121 HB2 0.00 0.11 -0.20 -0.04 1.87 1.74 2dksA8 LYS 121 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 2dksA8 LYS 121 HG2 -0.00 0.17 -0.03 -0.04 1.46 1.56 2dksA8 LYS 121 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 2dksA8 LYS 121 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 2dksA8 LYS 121 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dksA8 LYS 121 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 2dksA8 LYS 121 HE3 -0.00 0.01 0.00 -0.04 2.99 2.95 2dksA8 PRO 122 HA -0.00 0.06 0.42 -0.51 4.44 4.41 2dksA8 PRO 122 HB2 -0.00 0.09 -0.05 -0.04 2.28 2.28 2dksA8 PRO 122 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2dksA8 PRO 122 HG2 -0.00 0.03 -0.06 -0.04 2.03 1.96 2dksA8 PRO 122 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2dksA8 PRO 122 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 2dksA8 PRO 122 HD3 0.00 0.14 0.11 -0.04 3.65 3.85 2dksA8 SER 123 H -0.00 0.13 0.11 -0.55 8.46 8.15 2dksA8 SER 123 HA -0.00 0.08 0.66 -0.75 4.49 4.48 2dksA8 SER 123 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 2dksA8 SER 123 HB3 -0.00 -0.00 0.11 -0.04 3.93 3.99 2dksA8 ILE 124 H -0.00 0.24 0.15 -0.55 8.25 8.09 2dksA8 ILE 124 HA -0.00 0.03 0.24 -0.75 4.18 3.70 2dksA8 ILE 124 HB -0.00 -0.09 0.08 -0.04 1.89 1.84 2dksA8 ILE 124 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 2dksA8 ILE 124 HG13 -0.00 0.09 0.11 -0.04 1.21 1.36 2dksA8 ILE 124 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 2dksA8 ILE 124 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 2dksA8 SER 125 H -0.00 -0.04 -0.28 -0.55 8.46 7.59 2dksA8 SER 125 HA -0.00 -0.01 0.28 -0.75 4.49 4.00 2dksA8 SER 125 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.88 2dksA8 SER 125 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2dksA8 GLY 126 H -0.00 0.14 0.13 -0.55 8.43 8.15 2dksA8 GLY 126 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.83 2dksA8 GLY 126 HA3 -0.00 0.28 1.01 -0.51 4.01 4.79 2dksA8 PRO 127 HA -0.00 0.04 0.40 -0.51 4.44 4.38 2dksA8 PRO 127 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 2dksA8 PRO 127 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 2dksA8 PRO 127 HG2 -0.00 0.08 -0.04 -0.04 2.03 2.03 2dksA8 PRO 127 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.01 2dksA8 PRO 127 HD2 -0.00 0.54 -0.10 -0.04 3.68 4.09 2dksA8 PRO 127 HD3 -0.00 0.03 0.19 -0.04 3.65 3.83 2dksA8 SER 128 H -0.00 0.06 -0.74 -0.55 8.46 7.22 2dksA8 SER 128 HA -0.00 0.12 0.78 -0.75 4.49 4.64 2dksA8 SER 128 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.87 2dksA8 SER 128 HB3 -0.00 0.06 -0.08 -0.04 3.93 3.87 2dksA8 SER 129 H -0.00 0.11 0.12 -0.55 8.46 8.14 2dksA8 SER 129 HA -0.00 0.12 0.56 -0.75 4.49 4.41 2dksA8 SER 129 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 2dksA8 SER 129 HB3 -0.00 0.04 0.07 -0.04 3.93 4.00 2dksA8 GLY 130 H -0.00 0.17 0.08 -0.55 8.43 8.14 2dksA8 GLY 130 HA2 -0.00 0.18 0.42 -0.51 4.01 4.10 2dksA8 GLY 130 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73