Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.12 49 0.0306 0.63 8 18.3 0.34 15 2.5185 13.84 2 12.13 49 0.0303 0.49 13 18.8 0.41 14 2.3012 12.94 3 12.40 53 0.0310 0.49 11 18.7 0.33 14 2.4728 14.00 4 12.48 53 0.0310 0.50 10 20.5 0.30 13 2.3591 13.41 5 12.56 58 0.0319 0.45 10 18.7 0.30 14 2.4700 14.25 6 12.68 55 0.0316 0.46 9 18.8 0.34 13 2.4879 14.70 7 12.87 56 0.0310 0.48 11 20.5 0.30 15 2.5781 14.47 8 13.11 58 0.0320 0.45 11 20.2 0.36 13 2.3622 14.04 9 13.32 53 0.0323 0.51 12 20.2 0.30 10 2.4964 14.03 10 13.32 52 0.0330 0.57 8 19.8 0.29 14 2.4438 13.48 11 13.47 58 0.0322 0.47 12 20.6 0.32 13 2.4796 12.86 12 13.59 60 0.0341 0.73 9 19.7 0.34 16 2.4222 13.75 13 13.62 59 0.0323 0.48 11 21.3 0.40 13 2.3858 11.74 14 13.63 66 0.0331 0.61 11 20.6 0.39 14 2.3362 11.49 15 13.67 62 0.0342 0.72 13 19.3 0.33 12 2.4105 15.00 16 13.69 49 0.0319 0.72 14 21.0 0.31 17 2.6595 14.58 17 13.82 59 0.0317 0.46 14 21.9 0.33 13 2.5015 14.32 18 13.84 63 0.0339 0.51 8 20.4 0.31 14 2.4535 14.39 19 13.96 58 0.0333 0.50 14 19.8 0.30 15 2.5888 14.17 20 13.96 50 0.0341 0.91 9 19.2 0.30 16 2.6064 14.01 Ave 13.21 56 0.0323 0.56 11 19.9 0.33 14 2.4667 13.77 +/- 0.60 5 0.0012 0.12 2 1.0 0.04 2 0.0919 0.89 Min 12.12 49 0.0303 0.45 8 18.3 0.29 10 2.3012 11.49 Max 13.96 66 0.0342 0.91 14 21.9 0.41 17 2.6595 15.00 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLN 16 - H LEU 17 3.61 8 0.16 0.63 + + + ++ +* + peak 222 Upper QG GLN 16 - H LEU 17 3.98 9 0.12 0.31 + +++ ++* ++ peak 3168 Upper H LEU 17 - H HIS 18 4.25 20 0.24 0.26 ++++*+++++++++++++++ peak 163 Upper HA LEU 17 - H SER 81 4.41 17 0.25 0.34 +++ + ++*++ ++++++++ peak 491 Upper QD1 LEU 17 - HA3 GLY 78 3.97 7 0.13 0.42 + *+ + + + + peak 3088 Upper QD2 LEU 17 - HA3 GLY 78 3.97 7 0.11 0.36 + +* + + + + peak 527 Upper HA HIS 18 - HD2 HIS 18 4.10 6 0.16 0.23 ++ ++ * + peak 493 Upper QB HIS 18 - HB VAL 79 4.35 13 0.21 0.30 +++++ ++ ++ +*+ + peak 111 Upper HD2 HIS 18 - H VAL 79 4.10 20 0.34 0.41 ++++*+++++++++++++++ peak 495 Upper HD2 HIS 18 - HA SER 81 3.48 14 0.23 0.32 +++++++*+ + ++ ++ peak 489 Upper QB ASN 19 - HB VAL 75 3.94 16 0.25 0.44 ++*++++++ ++ ++++ + peak 125 Upper QD2 ASN 19 - QB MET 77 4.02 8 0.11 0.28 + + + *+ + ++ peak 2080 Upper H VAL 20 - QG2 VAL 75 4.14 15 0.21 0.30 +++++++++ + ++* ++ peak 802 Upper H PHE 21 - HB3 LYS 114 5.09 7 0.13 0.27 + ++ ++ + * peak 1916 Upper H PHE 21 - H TYR 116 4.78 7 0.19 0.30 + ++ *+ + + peak 151 Upper QD PHE 21 - QQG VAL 71 3.47 19 0.23 0.35 ++++++++ ++++++++*++ peak 3330 Upper H VAL 31 - HB ILE 32 4.05 20 0.28 0.30 *+++++++++++++++++++ peak 1443 Upper H ILE 32 - QG2 ILE 32 3.38 10 0.20 0.23 + ++ * ++ ++++ peak 377 Upper HG LEU 36 - H ARG 38 4.03 16 0.22 0.29 + +++++ *+++++ ++ ++ peak 597 Upper HA ASP 37 - H ARG 38 3.28 15 0.21 0.28 + +++++*+++ + ++++ peak 600 Upper HA ARG 38 - HB THR 39 4.17 20 0.31 0.36 ++++++++++*+++++++++ peak 238 Upper H THR 39 - HA PRO 40 4.26 20 0.32 0.38 ++++++++++*+++++++++ peak 569 Upper QG PRO 40 - H GLU 41 4.21 7 0.20 0.22 ++ * + + + + peak 233 Upper QG PRO 40 - QQG VAL 79 3.09 9 0.17 0.30 ++ ++ ++ +* + peak 1496 Upper HA ILE 42 - QQG VAL 75 3.99 13 0.20 0.34 + ++++++ +++ +* + peak 2793 Upper HG13 ILE 42 - H VAL 43 4.71 6 0.16 0.38 + + + + + * peak 2140 Upper QD1 ILE 42 - H VAL 43 4.55 19 0.28 0.40 +++++*+++++++++++++ peak 3258 Upper H VAL 43 - QB ALA 45 4.72 11 0.21 0.28 +++ +++* + +++ peak 1407 Upper HB VAL 43 - H VAL 75 4.85 16 0.26 0.45 +++ + +++*++++ ++++ peak 2552 Upper QG2 VAL 43 - H ALA 45 4.26 9 0.21 0.30 ++ ++ * ++ ++ peak 2029 Upper QB ALA 45 - HB THR 46 4.48 19 0.23 0.26 +++++++++*+ ++++++++ peak 3542 Upper QB ALA 45 - H MET 111 4.72 11 0.22 0.34 + +++ ++++* ++ peak 3761 Upper H THR 46 - QG2 THR 46 3.55 7 0.20 0.25 + + + + + + * peak 500 Upper H PHE 50 - HB VAL 71 4.03 17 0.25 0.32 +++++++++++ + *++ ++ peak 1731 Upper HB2 PHE 50 - HB ILE 63 5.47 15 0.24 0.42 + + ++ ++++++++*++ peak 1566 Upper H ARG 58 - QQD LEU 59 4.94 7 0.12 0.29 + + + + +*+ peak 2174 Upper H TYR 60 - QB MET 126 4.65 9 0.19 0.30 +++ + ++ + *+ peak 789 Upper QG2 ILE 63 - H TYR 116 4.48 16 0.27 0.39 ++++*++++++ +++ ++ peak 2193 Upper QQG VAL 75 - H ARG 104 4.89 20 0.41 0.53 +++++++++++*++++++++ peak 2027 Upper H MET 77 - QE MET 77 4.16 20 0.31 0.49 ++*+++++++++++++++++ peak 4340 Upper HA VAL 79 - QQD LEU 84 4.48 19 0.40 0.51 +++++ ++*+++++++++++ peak 3884 Upper QQG VAL 79 - H GLU 85 3.72 20 0.37 0.45 ++++++++*+++++++++++ peak 470 Upper HA GLU 83 - QD2 ASN 86 3.93 10 0.22 0.46 +++ +* + +++ + peak 2212 Upper H LEU 84 - HG LEU 84 4.09 20 0.38 0.46 +++++++++*++++++++++ peak 202 Upper H ASN 86 - HG LEU 87 3.90 8 0.18 0.26 ++* ++ + + + peak 310 Upper QD2 ASN 86 - QB ALA 89 4.51 6 0.15 0.22 *++ ++ + peak 1650 Upper HA LEU 87 - QD1 LEU 87 3.39 20 0.44 0.51 *+++++++++++++++++++ peak 2178 Upper HA ASP 88 - QD TYR 116 4.10 6 0.14 0.33 ++ + +* + peak 785 Upper H ARG 97 - QD1 ILE 119 4.96 10 0.20 0.30 + ++* + + + ++ + peak 1067 Upper HA ARG 97 - H MET 117 3.97 6 0.18 0.28 + *+ + + + peak 2019 Upper HB VAL 98 - HB THR 99 4.62 20 0.40 0.72 +++++++++++++++*++++ peak 2617 Upper QG1 VAL 98 - HG2 MET 117 4.31 10 0.17 0.38 + ++ + + + *+++ peak 915 Upper H GLY 101 - HA ALA 112 4.74 14 0.21 0.27 ++++++++ ++ +*++ peak 974 Upper QD1 ILE 102 - HG2 MET 111 3.98 15 0.22 0.33 ++++++++*+++ +++ peak 3256 Upper QQG VAL 103 - H SER 108 4.04 20 0.28 0.33 *+++++++++++++++++++ peak 609 Upper H ARG 104 - H GLU 109 4.13 20 0.41 0.49 +++++++++++*++++++++ peak 251 Upper H GLU 109 - HB3 GLU 109 3.29 20 0.30 0.31 ++*+++++++++++++++++ peak 245 Upper HB2 GLU 109 - H LYS 110 3.64 19 0.27 0.32 +++++ +++*++++++++++ peak 2031 Upper HG3 MET 111 - H ALA 112 4.43 20 0.36 0.42 +++++++++++++*++++++ peak 848 Upper HA TYR 116 - QE TYR 116 4.39 11 0.25 0.42 + + +++++ +* ++ peak 661 Upper HZ3 TRP 118 - H ILE 119 4.79 20 0.28 0.40 ++++++++++++*+++++++ peak 772 Upper H ASN 120 - QB ALA 122 4.85 20 0.39 0.47 ++++++++++*+++++++++ peak 3294 Upper QB LYS 121 - H ASP 123 4.83 11 0.21 0.34 +++ + ++ * ++ ++ peak 747 Upper QB PHE 127 - H GLY 128 3.50 9 0.19 0.48 + + + +++ ++ * peak 952 Upper HA TRP 135 - HA LEU 138 4.41 20 0.42 0.49 +*++++++++++++++++++ peak 4163 Upper QB ARG 137 - H HIS 139 4.47 10 0.21 0.35 ++ + + ++ *+ + + peak 540 Upper HA LYS 140 - HB ILE 144 5.41 11 0.19 0.22 ++ ++ ++ + *+ + + peak 2404 Upper HA LYS 141 - QD1 ILE 144 4.10 17 0.21 0.26 ++ +++ ++*++++++++ + peak 2086 Upper QD1 ILE 144 - H GLU 145 4.32 18 0.22 0.28 +++++*+++++++++ +++ peak 2091 Upper HA PHE 147 - QE PHE 147 3.84 20 0.25 0.26 ++++++*+++++++++++++ peak 214 Upper H ASP 172 - H GLN 173 4.07 11 0.13 0.24 *+ ++++++ + + + peak 42 VdW HA ASP 28 - CD PRO 29 2.60 20 0.26 0.31 +++++++++++++++++*++ VdW CG2 ILE 32 - C ILE 32 2.90 20 0.26 0.29 +++++++*++++++++++++ VdW N LEU 36 - HG LEU 36 2.45 17 0.19 0.25 +*+++++ ++++++ ++ ++ VdW O LEU 36 - CB ASP 37 2.90 19 0.30 0.41 +*+++++++++ ++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.28 0.30 ++++++++++*+++++++++ VdW O ARG 104 - O ASN 107 2.60 20 0.30 0.34 +++++*++++++++++++++ VdW O ASN 120 - C LYS 121 2.80 20 0.28 0.32 ++++++++++*+++++++++ VdW HA ASP 123 - CD PRO 124 2.60 11 0.20 0.31 + + + ++ + *+ +++ Angle PSI HIS 18 139.00 159.00 18 7.24 9.21 +++++ ++*++ ++++++++ Angle PSI VAL 34 -51.00 -31.00 15 5.55 6.39 ++*++++ ++ ++ ++ ++ Angle PSI MET 35 -35.00 -15.00 20 10.81 13.75 +++++++++++*++++++++ Angle PHI LEU 36 -115.00 -83.00 20 9.19 10.66 ++++++++++*+++++++++ Angle PSI LEU 36 -34.00 10.00 19 13.30 15.00 +++++++++++ ++*+++++ Angle PSI SER 44 123.00 143.00 19 6.46 7.40 +++++++++ ++++++*+++ Angle PSI LEU 47 94.00 144.00 16 6.04 7.57 + ++++++ + ++*+ ++++ Angle PSI CYS 62 148.00 170.00 19 6.74 8.56 ++++++++++++ ++*++++ Angle PHI ILE 63 -151.00 -129.00 18 7.04 9.18 ++++++++++++ +*++++ Angle PHI LEU 76 -116.00 -96.00 6 3.97 6.28 + + + +* + Angle PSI LEU 76 104.00 128.00 10 4.59 6.79 +++++* + + ++ Angle PSI THR 80 160.00 180.00 16 5.47 7.03 +++ ++ ++++++++*++ Angle PSI VAL 98 130.00 160.00 8 4.69 6.96 ++ + + ++ * + Angle PSI MET 117 116.00 154.00 18 6.49 9.03 +++++++ +++++*+++++ Angle PHI TRP 118 -129.00 -69.00 20 7.30 9.31 *+++++++++++++++++++ Angle PSI ASN 120 -9.00 11.00 12 5.17 6.58 ++ ++++ + + + + + * 71 violated distance constraints. 16 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.38 +/- 0.08 A (0.27..0.55 A; 20 structures) Average heavy atom RMSD to mean : 0.92 +/- 0.08 A (0.80..1.09 A; 20 structures)