Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 94.52 54 0.1100 1.35 70 58.2 0.53 45 4.7687 21.77 2 96.75 56 0.1114 1.45 67 61.6 0.53 45 4.7342 17.35 3 97.49 60 0.1116 1.39 70 61.7 0.43 49 4.8240 19.10 4 97.64 53 0.1103 1.42 74 61.8 0.58 47 4.7240 16.29 5 98.11 53 0.1123 1.85 70 60.6 0.48 45 4.5999 17.42 6 99.70 57 0.1104 1.35 86 65.3 0.53 55 4.9826 22.46 7 99.77 57 0.1120 1.47 78 63.3 0.47 52 4.7600 18.08 8 99.85 58 0.1113 1.39 74 66.4 0.62 45 4.4784 16.81 9 100.66 56 0.1140 1.52 75 62.5 0.50 43 4.4774 22.93 10 100.83 56 0.1125 1.43 78 64.7 0.48 50 5.1554 20.52 11 101.07 53 0.1129 1.51 69 64.7 0.47 52 5.1859 22.06 12 101.15 61 0.1117 1.42 70 64.5 0.65 47 5.3919 24.14 13 101.23 49 0.1113 2.08 74 61.4 0.57 54 5.4447 21.47 14 101.59 50 0.1107 2.03 84 68.5 0.67 50 4.8963 17.69 15 102.22 60 0.1142 1.55 70 61.1 0.57 54 5.0299 20.11 16 102.27 57 0.1132 1.41 77 65.5 0.55 50 4.8043 23.10 17 102.46 59 0.1102 1.22 86 68.1 0.68 54 5.7035 24.05 18 102.51 50 0.1101 1.87 95 68.3 0.77 48 5.0999 23.16 19 103.12 63 0.1128 1.39 71 69.5 0.53 51 5.1010 18.78 20 103.91 52 0.1121 1.37 77 69.1 0.71 43 5.1842 25.87 Ave 100.34 56 0.1117 1.52 76 64.3 0.57 49 4.9673 20.66 +/- 2.33 4 0.0012 0.23 7 3.2 0.09 4 0.3148 2.76 Min 94.52 49 0.1100 1.22 67 58.2 0.43 43 4.4774 16.29 Max 103.91 63 0.1142 2.08 95 69.5 0.77 55 5.7035 25.87 Cut 0.60 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLN 16 - HB3 LEU 17 5.03 8 0.34 0.65 + + ++ + + * + peak 83 Upper HB3 LEU 17 - HD2 HIS 18 4.28 13 0.63 1.00 + + ++ ++ +++++ *+ peak 689 Upper QD2 LEU 17 - HA2 GLY 78 3.79 6 0.38 0.74 ++ + + + * peak 3786 Upper HB3 HIS 18 - H SER 81 4.70 18 0.75 0.93 ++++++++++++ ++++ +* peak 490 Upper HE1 HIS 18 - QD2 LEU 84 4.37 9 0.50 0.88 ++ + + + + * ++ peak 27 Upper QD PHE 21 - QD1 LEU 47 3.84 6 0.33 0.85 + + + ++ * peak 651 Upper QE PHE 21 - H THR 46 4.09 7 0.56 0.70 + + +* + + + peak 767 Upper QG1 VAL 22 - QD PHE 26 3.89 9 0.47 0.90 + + ++ * + + ++ peak 759 Upper H ASP 28 - QG1 VAL 31 4.14 14 0.51 0.75 +++ +++ ++++++*+ peak 1333 Upper H VAL 31 - HB ILE 32 4.09 16 0.67 0.82 +++ ++*++ ++++++++ peak 1443 Upper H ASN 33 - QD2 LEU 36 4.06 7 0.46 0.72 + + ++ *+ + peak 351 Upper HA LEU 36 - QD2 LEU 36 3.13 17 0.67 0.84 ++++ ++++ ++++++++* peak 209 Upper HG LEU 36 - HB2 ASN 86 5.08 12 0.63 1.13 +++*+++ + + +++ peak 1870 Upper QD2 LEU 36 - H ASN 86 4.91 13 0.73 1.30 + + ++ ++++++++* peak 2151 Upper H THR 39 - HA PRO 40 4.09 15 0.63 0.68 +++++++*+ + + + +++ peak 569 Upper QG2 THR 39 - HD2 PRO 40 3.51 12 0.43 0.72 + + + + +++ * ++++ peak 1491 Upper HB3 GLU 41 - H ILE 42 3.39 11 0.61 0.81 +++ +++ + * ++ + peak 2046 Upper HA ILE 42 - QG1 VAL 43 4.33 20 0.78 0.87 ++++++*+++++++++++++ peak 2943 Upper HA ILE 42 - HB VAL 75 4.27 16 1.13 1.45 ++++++ +*+++++ ++ + peak 2836 Upper QD1 ILE 42 - H VAL 43 4.34 19 0.66 0.73 +*++++++++++++++ +++ peak 3258 Upper H VAL 43 - HB VAL 75 4.12 14 0.50 0.76 ++++ + +++++*+ + + peak 2781 Upper QG1 VAL 43 - H VAL 75 4.32 20 0.79 0.83 +++++++++*++++++++++ peak 2946 Upper QG2 VAL 43 - HB2 SER 44 3.21 20 1.08 1.15 ++++++++++++*+++++++ peak 4033 Upper HB THR 46 - HA LEU 47 4.13 20 0.75 0.78 +++++*++++++++++++++ peak 3543 Upper HB THR 46 - QG2 VAL 103 3.61 14 0.57 0.73 +++++ +++++* +++ peak 3043 Upper HB2 LEU 47 - QD PHE 50 3.66 6 0.38 0.97 + ++ +* + peak 172 Upper HG LEU 47 - H PHE 50 4.17 12 0.43 0.86 + + + + * + ++++++ peak 1734 Upper HB2 PRO 48 - HA GLU 70 4.31 13 0.63 0.84 + + + +++ + +++*++ peak 4406 Upper QD PHE 50 - QG1 VAL 71 3.80 6 0.54 0.73 + + *++ + peak 788 Upper HA ARG 54 - HD1 TRP 130 3.68 9 0.56 1.37 + + + + + ++ + * peak 312 Upper HB2 ARG 54 - H LEU 59 4.91 20 1.12 2.03 +++++++++++++*++++++ peak 3575 Upper H ARG 58 - QD1 LEU 59 4.87 10 0.58 1.06 + +++ +++* ++ peak 2174 Upper HD2 ARG 58 - HH2 TRP 118 4.34 8 0.53 1.02 ++ + + + * ++ peak 702 Upper H LEU 59 - HG LEU 59 3.51 16 0.77 1.52 +++++ +++ + *++++++ peak 113 Upper HA LEU 59 - HB3 TYR 60 3.98 12 0.66 1.24 + +++*+ + ++++ + peak 3435 Upper HB2 LEU 59 - HZ2 TRP 118 4.70 9 0.48 0.86 ++ + +* ++++ peak 543 Upper QD2 LEU 59 - HB3 TYR 60 4.95 14 0.71 1.24 *++ ++++ ++ +++++ peak 3441 Upper H TYR 60 - HB2 MET 126 4.62 11 0.68 1.51 +++ +++ + * + ++ peak 789 Upper HA CYS 62 - QD TYR 95 4.50 7 0.43 0.97 + + *+ ++ + peak 81 Upper QG1 VAL 64 - HG2 PRO 65 3.84 15 1.06 1.45 +*++++++ + + +++ + + peak 4550 Upper QG2 VAL 64 - HB3 PRO 65 3.34 20 0.73 0.90 +++++++++++++*++++++ peak 1753 Upper HA GLU 70 - HA VAL 71 3.74 20 0.64 0.65 ++++++++*+++++++++++ peak 1765 Upper QG1 VAL 75 - HB VAL 113 3.40 8 0.43 0.70 ++ + ++ + + * peak 857 Upper H GLU 85 - HG LEU 87 4.00 18 0.86 2.08 +++++++ ++++*+ +++++ peak 468 Upper HD22 ASN 86 - QB ALA 89 4.70 7 0.37 0.74 ++ + + * ++ peak 1650 Upper HD22 ASN 86 - HB VAL 90 4.26 8 0.42 0.79 ++ + + * + + + peak 2124 Upper HA LEU 87 - QD2 LEU 87 3.19 17 0.63 0.78 ++*+++++ +++ ++++ ++ peak 4040 Upper QE TYR 95 - QD1 ILE 119 3.79 12 0.65 1.20 + ++++++ ++++ * peak 509 Upper HA VAL 98 - QG2 THR 99 3.83 20 0.70 0.73 ++++++++++++*+++++++ peak 2605 Upper HA VAL 98 - QE MET 117 3.26 20 0.95 1.11 ++++++++++++*+++++++ peak 684 Upper HB VAL 98 - HB THR 99 4.23 20 0.70 0.77 ++++++++++*+++++++++ peak 2505 Upper HG12 ILE 102 - HG3 MET 111 3.52 16 0.66 1.01 ++++++++++++ ++* + peak 846 Upper QD1 ILE 102 - HA ALA 112 4.47 7 0.54 0.78 + + + * +++ peak 853 Upper QG2 VAL 103 - HA SER 108 2.96 6 0.56 0.73 + * +++ + peak 4034 Upper H ASN 107 - H SER 108 3.09 20 1.24 1.29 *+++++++++++++++++++ peak 603 Upper HB3 GLU 109 - HA LYS 110 3.74 19 1.04 1.14 +++++ +++++++++++++* peak 801 Upper HG3 GLU 109 - H LYS 110 3.41 10 0.56 0.75 + +++++ + ++* peak 96 Upper HG3 MET 111 - H ALA 112 4.05 14 0.56 0.98 ++ + +++ + ++*+ +++ peak 848 Upper HB3 TRP 118 - HZ3 TRP 118 5.34 11 0.65 1.10 * ++++ + ++ ++ + peak 3686 Upper H LYS 121 - QB ALA 122 4.02 17 0.63 0.81 ++++ ++++++++++ ++* peak 1227 Upper HD1 TRP 135 - H LYS 136 4.18 10 0.38 0.72 * +++ + +++ ++ peak 1517 Upper QD PHE 147 - HG3 LYS 148 4.18 10 0.55 0.74 ++ ++ +* + + + + peak 230 Upper H LYS 149 - HB ILE 150 3.28 20 0.88 0.91 ++++++++++++*+++++++ peak 1845 Upper HA MET 151 - HG3 GLU 152 4.10 20 0.75 0.78 ++*+++++++++++++++++ peak 1100 Upper H CYS 153 - HB3 LYS 154 4.35 11 0.58 0.64 ++ +++ + +++ + * peak 481 VdW CA LEU 17 - CD1 LEU 17 3.00 9 0.13 0.26 +++ + + +*+ + VdW HA LEU 17 - CD1 LEU 17 2.60 10 0.16 0.34 +++ ++ +++* + VdW N PHE 21 - O LYS 114 2.75 13 0.23 0.39 + + ++++++ +++ +* VdW H PHE 21 - O LYS 114 1.80 13 0.22 0.30 + + ++++++ +++ *+ VdW HA ASP 28 - CD PRO 29 2.60 14 0.21 0.25 +++++ +* + +++ ++ + VdW O ASP 28 - CG1 VAL 31 2.90 12 0.17 0.31 +++ ++ +++++ *+ VdW O ASP 28 - HG12 ILE 32 2.30 9 0.19 0.35 +++ * + + +++ VdW O ILE 32 - HG2 MET 35 2.30 8 0.16 0.36 +*+ ++ + + + VdW H VAL 34 - HG22 VAL 34 1.95 6 0.11 0.22 + * ++ + + VdW HG3 MET 35 - C MET 35 2.50 12 0.22 0.49 + ++ + ++ *++ +++ VdW HG3 MET 35 - HD22 ASN 86 1.95 8 0.14 0.43 ++ + ++ *+ + VdW HG LEU 36 - H ASP 37 1.95 7 0.13 0.34 ++ ++ * + + VdW O LEU 36 - CB ASP 37 2.90 20 0.36 0.46 ++++++*+++++++++++++ VdW HA THR 39 - CD PRO 40 2.60 20 0.26 0.29 +++++++*++++++++++++ VdW CG2 THR 39 - C THR 39 2.90 20 0.24 0.27 ++++++++++++++++++*+ VdW CG2 THR 39 - O THR 39 2.90 8 0.19 0.26 + + + * +++ + VdW O GLU 41 - N MET 77 2.75 12 0.20 0.31 + *+ + +++ +++ + + VdW HA ILE 42 - O VAL 75 2.30 20 0.36 0.43 *+++++++++++++++++++ VdW CG1 VAL 43 - C VAL 43 2.90 20 0.27 0.29 +++++++++++*++++++++ VdW HB THR 46 - CG2 VAL 103 2.60 8 0.15 0.28 *++ +++ + + VdW N LEU 47 - O VAL 71 2.75 7 0.19 0.24 + * + + + ++ VdW HA PHE 50 - O VAL 64 2.30 6 0.16 0.29 * + + + + + VdW HB3 PHE 50 - CG2 ILE 63 2.60 18 0.31 0.42 +++ ++++++ +*+++++++ VdW HD1 PHE 50 - HA PRO 65 2.00 8 0.12 0.36 +++ + ++ + * VdW HD2 PHE 50 - HA PRO 65 2.00 12 0.19 0.39 + ++ ++++++ +* + VdW CG ARG 54 - HD1 TRP 130 2.60 8 0.14 0.43 + +++ + + + * VdW H ARG 58 - H LEU 59 1.90 6 0.15 0.35 + * + + ++ VdW CD2 LEU 59 - CH2 TRP 118 3.20 7 0.12 0.33 + +* ++++ VdW N TYR 60 - CD1 TYR 60 3.05 6 0.12 0.41 +++*+ + VdW CB TYR 60 - CD PRO 61 3.20 13 0.28 0.51 + +++++* + +++++ VdW CB TYR 60 - HD2 PRO 61 2.60 15 0.34 0.62 ++++++ * ++ ++++++ VdW HB2 TYR 60 - HD2 PRO 61 2.00 7 0.21 0.77 + + ++ +* + VdW HB3 TYR 60 - CD PRO 61 2.60 9 0.14 0.39 + +++ * + ++ + VdW HB3 TYR 60 - HD2 PRO 61 2.00 11 0.28 0.57 + +++ *++ + ++ + VdW O ILE 63 - HA MET 117 2.30 6 0.11 0.30 + * + ++ + VdW N VAL 64 - CG1 VAL 64 2.85 11 0.16 0.22 +* +++ + + + + + + VdW CB VAL 64 - HD2 PRO 65 2.60 9 0.15 0.26 + + +++ + * + + VdW HB VAL 64 - HD2 PRO 65 2.00 7 0.14 0.28 + + ++ +* + VdW CG2 VAL 64 - C VAL 64 2.90 15 0.22 0.31 +*++++++ + + +++ + + VdW CG2 VAL 75 - C VAL 75 2.90 14 0.16 0.23 ++++ + ++++*++ + + VdW N LEU 76 - CD1 LEU 76 3.05 8 0.14 0.43 ++ ++ + + + * VdW CB MET 77 - CE MET 77 3.00 12 0.19 0.23 + + + ++++++ ++* VdW CA LEU 84 - CD2 LEU 84 3.00 7 0.09 0.24 ++ + + + + * VdW HA LEU 84 - CD2 LEU 84 2.60 8 0.16 0.43 ++ + + + + * + VdW ND2 ASN 86 - C ASN 86 2.95 6 0.10 0.33 ++ + ++ * VdW ND2 ASN 86 - N LEU 87 2.90 6 0.11 0.33 ++ + *+ + VdW N ASP 88 - OH TYR 116 2.75 14 0.21 0.33 +++ ++++ ++ ++*++ VdW CG1 VAL 90 - C VAL 90 2.90 10 0.16 0.30 + + + *+ ++ +++ VdW O GLU 96 - HA TYR 116 2.30 9 0.18 0.36 + + + *+ +++ + VdW CG1 VAL 98 - CE MET 117 3.20 10 0.18 0.31 + +++* + ++ + + VdW CG2 THR 99 - C THR 99 2.90 11 0.20 0.22 ++++ + *++ + + + VdW O ILE 102 - N MET 111 2.75 7 0.18 0.27 + + +++ +* VdW CG1 VAL 103 - C VAL 103 2.90 6 0.08 0.30 + +++ +* VdW O ARG 104 - O ASN 107 2.60 19 0.34 0.53 *+++++++++++++ +++++ VdW N ASN 107 - OD1 ASN 107 2.75 6 0.13 0.52 ++ * ++ + VdW CG2 THR 115 - C THR 115 2.90 8 0.19 0.27 ++ + ++ +*+ VdW O ASN 120 - C LYS 121 2.80 19 0.32 0.44 +++++ +++++++*++++++ VdW HA ASP 123 - CD PRO 124 2.60 18 0.26 0.31 +*++++++++++++++++ VdW HG2 ARG 137 - C ARG 137 2.50 6 0.11 0.28 + * ++ ++ VdW CG LYS 140 - C LYS 140 2.90 11 0.17 0.24 + * +++ +++ + ++ VdW CG LYS 142 - C LYS 142 2.90 8 0.12 0.21 *+++ + + ++ VdW CG2 ILE 144 - C ILE 144 2.90 20 0.24 0.33 ++++++++++++++++++*+ VdW CG2 THR 146 - C THR 146 2.90 20 0.27 0.32 +++++++++++++++++++* VdW CG2 ILE 150 - C ILE 150 2.90 20 0.30 0.31 +++++++++++*++++++++ VdW N GLU 152 - HG2 GLU 152 2.45 13 0.16 0.25 * ++++++ + +++ ++ VdW N GLU 152 - HG3 GLU 152 2.45 7 0.08 0.25 *+ ++ + + + Angle PSI LEU 17 123.00 153.00 19 12.00 22.72 ++++++++ ++++++++++* Angle PSI HIS 18 139.00 159.00 19 8.46 13.87 ++++++++++++*++++++ Angle PSI PHE 21 124.00 148.00 18 8.97 13.39 + ++ +++++++++++*+++ Angle PHI VAL 31 -77.00 -57.00 17 7.36 10.85 + + ++++++++++++++* Angle PSI VAL 31 -54.00 -30.00 18 7.23 9.87 ++++++++++++++++* + Angle PHI ASN 33 -74.00 -54.00 7 4.02 9.30 * + + + + + + Angle PHI VAL 34 -81.00 -61.00 18 8.84 12.69 ++++++++++++++ *+++ Angle PSI VAL 34 -51.00 -31.00 7 4.68 8.51 * + + + +++ Angle PSI MET 35 -35.00 -15.00 13 5.50 9.59 + ++ ++ + ++* ++++ Angle PHI LEU 36 -115.00 -83.00 17 7.48 12.57 ++++++++ ++ *++ ++++ Angle PSI LEU 36 -34.00 10.00 20 16.71 24.14 +++++++++++*++++++++ Angle PHI THR 39 -125.00 -97.00 16 6.83 10.05 + + + +++*+++ ++++++ Angle PSI THR 39 120.00 150.00 20 16.57 21.36 ++++++++++++*+++++++ Angle PSI PRO 40 116.00 150.00 20 9.65 11.78 +++++++++*++++++++++ Angle PHI ILE 42 -128.00 -98.00 9 5.01 9.63 + + + ++* ++ + Angle PHI VAL 43 -130.00 -110.00 7 3.64 9.53 + * + + ++ + Angle PSI VAL 43 120.00 146.00 20 8.72 11.11 +++++++++++++++++*++ Angle PSI SER 44 123.00 143.00 17 5.86 8.97 + ++++ ++ +++++++*++ Angle PSI ALA 45 133.00 159.00 20 7.00 8.90 +++++++++++++++*++++ Angle PSI LEU 47 94.00 144.00 17 6.35 8.69 +++++++ +++ *++ ++++ Angle PSI PRO 48 133.00 151.00 12 6.43 10.56 + + * + + + ++++++ Angle PHI ARG 52 -141.00 -91.00 13 6.08 10.21 + *+++ + +++ ++ + + Angle PHI PHE 53 -144.00 -110.00 6 2.35 9.20 * + + + + + Angle PSI PHE 53 136.00 168.00 6 3.22 15.93 ++ + * + + Angle PSI ARG 54 127.00 165.00 12 5.96 12.35 + +++ + ++ ++*++ Angle PSI LEU 59 127.00 163.00 15 11.60 25.87 + +++ ++++++ ++++* Angle PHI CYS 62 -151.00 -119.00 12 5.25 10.64 +++ + + +* +++ ++ Angle PSI CYS 62 148.00 170.00 19 13.39 20.70 ++++++ +++++++++*+++ Angle PHI ILE 63 -151.00 -129.00 17 10.02 20.01 ++ +++ ++*+++++++++ Angle PSI ILE 63 146.00 170.00 13 6.71 15.63 * + + + +++++ ++++ Angle PHI VAL 71 -144.00 -114.00 7 4.79 6.28 +* + +++ + Angle PSI VAL 71 120.00 142.00 20 10.81 13.05 +*++++++++++++++++++ Angle PSI LEU 76 104.00 128.00 18 7.33 10.21 +++++++ ++*+++++ +++ Angle PHI THR 80 -106.00 -74.00 18 7.65 10.73 +++++++++++++* ++++ Angle PHI SER 81 -69.00 -49.00 14 4.85 6.73 *+ ++++ ++ ++++ ++ Angle PHI ALA 89 -75.00 -55.00 12 5.10 9.36 + *++ ++++++++ Angle PHI VAL 90 -72.00 -52.00 10 5.21 11.82 + +++++ + *++ Angle PSI VAL 90 -56.00 -34.00 9 4.14 13.04 + +++++ + * + Angle PHI GLU 91 -77.00 -57.00 13 8.25 14.02 +++++++ * +++ + + Angle PSI GLU 91 -45.00 -23.00 10 4.65 11.94 + * + ++ +++++ Angle PHI GLY 92 -93.00 -57.00 6 3.84 6.87 + +++ +* Angle PHI ASN 93 -85.00 -59.00 18 6.97 9.63 ++*+++++ +++++ +++++ Angle PSI TYR 95 143.00 167.00 9 3.71 9.49 + +++*+ + ++ Angle PHI GLU 96 -157.00 -125.00 8 4.55 10.41 *+ +++ + ++ Angle PHI ARG 97 -112.00 -88.00 12 4.78 9.75 * +++++++ +++ + Angle PHI VAL 98 -133.00 -111.00 15 5.92 12.40 *+++ ++ ++++++++ + Angle PSI VAL 98 130.00 160.00 14 5.80 7.78 + +++++* +++++++ Angle PHI VAL 100 -145.00 -125.00 9 4.42 9.19 + + + +++ ++ * Angle PSI ILE 102 143.00 165.00 18 10.12 13.33 +++++++++++++ +*+++ Angle PHI SER 108 -88.00 -50.00 15 7.33 22.46 ++ +*+ ++++++++++ Angle PSI SER 108 -45.00 9.00 12 5.34 8.19 ++ + + +++++ *++ Angle PHI LYS 110 -109.00 -67.00 20 10.15 14.71 ++++++++++++++++++*+ Angle PSI MET 111 134.00 160.00 8 4.80 11.38 + + + +* +++ Angle PSI ALA 112 118.00 144.00 16 7.54 11.05 ++++ + ++++++++*+ + Angle PHI LYS 114 -141.00 -95.00 6 3.80 8.40 + + * ++ + Angle PHI THR 115 -156.00 -112.00 7 3.45 7.08 + ++ + + + * Angle PSI MET 117 116.00 154.00 18 11.26 22.06 ++++++++++*++++++ + Angle PHI TRP 118 -129.00 -69.00 19 15.70 20.33 +++++ +++++++++++++* Angle PSI ASN 120 -9.00 11.00 12 6.28 13.44 +++ *+ + + ++++ + Angle PSI GLU 129 128.00 150.00 7 3.26 11.59 + + + ++ * + Angle PHI LYS 136 -73.00 -53.00 7 3.16 9.65 + + +++ +* Angle PSI ILE 144 -54.00 -34.00 17 5.65 11.98 +++++++++ +++++ +*+ Angle PHI LYS 149 -74.00 -54.00 20 12.53 13.98 ++++++++++*+++++++++ 65 violated distance constraints. 63 violated angle constraints. RMSDs for residues 18..124: Average backbone RMSD to mean : 0.64 +/- 0.12 A (0.46..1.04 A; 20 structures) Average heavy atom RMSD to mean : 1.15 +/- 0.12 A (0.98..1.52 A; 20 structures)