Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.35 4 0.0145 0.30 5 9.7 0.29 0 0.9913 4.08 2 4.08 9 0.0169 0.37 5 10.3 0.29 0 1.2195 4.89 3 4.13 6 0.0156 0.23 6 12.2 0.31 1 1.0063 5.46 4 4.15 7 0.0165 0.27 7 11.7 0.29 0 0.9386 3.94 5 4.33 7 0.0165 0.33 7 11.8 0.30 1 0.9820 5.66 6 4.36 5 0.0163 0.47 7 11.8 0.29 1 1.0603 6.01 7 4.38 8 0.0169 0.48 5 11.6 0.30 0 1.1542 4.54 8 4.39 5 0.0167 0.49 7 11.0 0.33 2 1.0867 5.73 9 4.42 6 0.0173 0.41 7 11.1 0.30 0 1.0309 4.59 10 4.44 6 0.0171 0.42 8 10.7 0.30 1 1.1018 5.41 11 4.44 6 0.0153 0.33 10 12.2 0.34 1 0.9802 5.03 12 4.59 7 0.0180 0.46 6 12.1 0.30 0 0.9679 3.95 13 4.66 3 0.0157 0.41 11 12.9 0.30 2 1.1899 6.03 14 4.67 7 0.0165 0.45 9 12.8 0.29 1 1.0332 5.83 15 4.70 8 0.0178 0.42 7 11.5 0.30 2 1.1862 5.66 16 4.74 6 0.0163 0.34 9 11.9 0.34 2 1.1273 5.46 17 4.77 5 0.0161 0.42 8 12.7 0.32 3 1.2678 7.30 18 4.81 10 0.0190 0.77 7 10.4 0.29 2 1.2584 7.69 19 4.82 12 0.0190 0.40 4 11.9 0.29 0 1.1943 4.89 20 4.84 10 0.0178 0.38 7 12.1 0.29 2 1.1893 5.17 Ave 4.45 7 0.0168 0.41 7 11.6 0.30 1 1.0983 5.37 +/- 0.34 2 0.0011 0.11 2 0.8 0.02 1 0.1017 0.95 Min 3.35 3 0.0145 0.23 4 9.7 0.29 0 0.9386 3.94 Max 4.84 12 0.0190 0.77 11 12.9 0.34 3 1.2678 7.69 Cut 0.20 0.20 5.00 Constraints violated in 1 or more structures: # mean max. 1 5 10 15 20 Upper QG GLN 16 - H LEU 17 3.98 1 0.02 0.33 * peak 3168 Upper HD2 HIS 18 - QG2 VAL 79 4.52 1 0.02 0.23 * peak 498 Upper HA ASN 19 - QQG VAL 75 4.02 2 0.03 0.31 + * peak 2784 Upper H VAL 20 - QQG VAL 75 3.16 2 0.03 0.35 + * peak 795 Upper H VAL 20 - QB LEU 76 3.69 1 0.02 0.48 * peak 797 Upper QG1 VAL 20 - H LYS 114 3.96 1 0.02 0.39 * peak 2804 Upper H PHE 21 - H TYR 116 5.12 1 0.03 0.22 * peak 151 Upper H VAL 22 - QG2 VAL 22 3.71 2 0.08 0.28 * + peak 1497 Upper QD1 ILE 32 - H ASN 33 4.50 1 0.17 0.21 * peak 2229 Upper H VAL 34 - QQD LEU 36 4.91 1 0.14 0.36 * peak 1947 Upper H MET 35 - QE MET 35 4.63 1 0.08 0.38 * peak 2897 Upper QG MET 35 - QQG VAL 90 3.38 1 0.06 0.37 * peak 4731 Upper QE MET 35 - HB2 ASN 86 4.62 2 0.09 0.30 + * peak 1864 Upper H LEU 36 - H ARG 38 4.25 1 0.04 0.32 * peak 2199 Upper QG PRO 40 - H GLU 41 4.21 4 0.19 0.21 +* + + peak 233 Upper HA ILE 42 - QQD LEU 76 4.18 1 0.02 0.37 * peak 4647 Upper H VAL 43 - HB VAL 75 4.32 2 0.04 0.37 * + peak 2781 Upper QD ARG 54 - QA GLY 128 4.42 1 0.02 0.25 * peak 4522 Upper H TYR 60 - QB MET 126 4.75 1 0.07 0.34 * peak 789 Upper H ILE 63 - HG12 ILE 63 4.51 1 0.04 0.22 * peak 979 Upper HA VAL 75 - HG LEU 76 4.89 1 0.02 0.40 * peak 4648 Upper QQG VAL 75 - QG MET 77 3.00 1 0.07 0.20 * peak 1801 Upper QQD LEU 76 - H MET 77 3.58 6 0.14 0.25 + + + * ++ peak 87 Upper QG MET 77 - H GLY 78 4.11 1 0.03 0.27 * peak 4697 Upper HG2 MET 77 - H GLY 78 4.93 3 0.15 0.22 + + * peak 4697 Upper QQG VAL 79 - H LEU 87 4.22 9 0.19 0.25 *+++ + + ++ + peak 2965 Upper QG2 VAL 79 - H LEU 84 4.35 2 0.02 0.21 * + peak 201 Upper HA GLU 83 - QD2 ASN 86 3.93 2 0.05 0.26 * + peak 2212 Upper HA GLU 83 - HD22 ASN 86 4.64 10 0.18 0.34 + + + ++ +*+ ++ peak 2212 Upper H LEU 84 - HG LEU 84 4.33 15 0.20 0.26 ++++++ ++ ++++ ++* peak 202 Upper QQD LEU 84 - QB LYS 114 3.53 1 0.12 0.20 * peak 4494 Upper HA GLU 85 - HG2 GLU 85 3.98 1 0.01 0.25 * peak 4303 Upper QB GLU 85 - QB ASN 86 4.31 1 0.02 0.49 * peak 2522 Upper H ASN 86 - HG LEU 87 4.06 2 0.15 0.22 * + peak 310 Upper QB ASN 86 - QQG VAL 90 4.21 1 0.04 0.26 * peak 2360 Upper HD21 ASN 86 - HB VAL 90 4.56 1 0.07 0.24 * peak 2125 Upper HA ARG 97 - H MET 117 4.11 2 0.11 0.24 + * peak 2019 Upper H THR 99 - HB THR 99 3.10 5 0.10 0.41 *+ + + + peak 2201 Upper QB ARG 104 - H GLU 109 3.96 1 0.03 0.38 * peak 247 Upper QG ARG 104 - H ASN 107 4.58 1 0.03 0.31 * peak 433 Upper H SER 108 - QG GLU 109 4.22 1 0.02 0.22 * peak 606 Upper QB SER 108 - H GLU 109 3.80 1 0.03 0.21 * peak 248 Upper H GLU 109 - HB2 GLU 109 3.33 3 0.04 0.28 +* + peak 2100 Upper H GLU 109 - HB3 GLU 109 3.33 12 0.21 0.31 ++ ++++ + + + +*+ peak 245 Upper HB2 GLU 109 - H LYS 110 3.53 2 0.11 0.33 +* peak 2031 Upper HB3 GLU 109 - H LYS 110 3.53 1 0.03 0.21 * peak 2032 Upper QG2 ILE 119 - H LYS 121 4.89 1 0.05 0.24 * peak 1956 Upper QB LYS 121 - H ASP 123 5.04 2 0.07 0.26 * + peak 747 Upper H ASP 123 - QE MET 126 3.37 1 0.01 0.21 * peak 4370 Upper HA ASP 123 - H ASP 125 3.64 1 0.04 0.47 * peak 1087 Upper HD1 TRP 130 - H ASN 131 4.70 1 0.04 0.33 * peak 321 Upper HB3 GLU 133 - H GLU 134 3.61 4 0.05 0.28 + + + * peak 2008 Upper HD1 TRP 135 - H LYS 136 4.41 1 0.06 0.77 * peak 1517 Upper HH2 TRP 135 - QB LEU 138 4.28 1 0.03 0.41 * peak 369 Upper QB ARG 137 - H HIS 139 4.67 1 0.02 0.23 * peak 540 Upper QG ARG 137 - H HIS 139 4.29 2 0.15 0.24 +* peak 1999 Upper QG LYS 140 - QG2 ILE 144 4.05 1 0.09 0.32 * peak 3859 Upper QB PHE 143 - QD1 ILE 144 3.45 1 0.04 0.24 * peak 2852 Upper QG2 ILE 144 - QG GLU 145 4.49 3 0.06 0.42 * + + peak 4236 Upper H VAL 168 - H LEU 169 3.85 3 0.12 0.46 + * + peak 1899 VdW CG1 VAL 22 - C VAL 22 2.90 1 0.04 0.20 * VdW HA ASP 28 - CD PRO 29 2.60 20 0.28 0.31 ++*+++++++++++++++++ VdW CG2 ILE 32 - C ILE 32 2.90 20 0.24 0.28 ++++++++++++*+++++++ VdW CD1 LEU 36 - H ARG 38 2.55 1 0.01 0.23 * VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++++*++++++++++ VdW HD3 ARG 54 - HH11 ARG 54 1.95 1 0.01 0.24 * VdW H LEU 55 - CD1 LEU 55 2.55 1 0.01 0.26 * VdW CD2 LEU 55 - C LEU 55 3.10 1 0.01 0.26 * VdW N VAL 71 - CG2 VAL 71 2.85 1 0.01 0.24 * VdW CG1 VAL 75 - C VAL 75 2.90 18 0.21 0.25 + ++++++*+++++++++ + VdW CG1 VAL 90 - C VAL 90 2.90 1 0.05 0.27 * VdW HD2 ARG 97 - HH11 ARG 97 1.95 1 0.02 0.22 * VdW CG1 VAL 103 - C VAL 103 2.90 9 0.14 0.28 ++* + + + +++ VdW CG ASN 107 - N SER 108 2.95 1 0.01 0.25 * VdW O ASN 107 - CB SER 108 2.90 2 0.07 0.34 + * VdW CG MET 117 - C MET 117 2.90 5 0.16 0.24 + +++ * VdW O ASN 120 - C LYS 121 2.80 6 0.09 0.34 + + +* ++ VdW HA ASP 123 - CD PRO 124 2.60 17 0.26 0.30 ++++ ++++++++*++++ VdW O MET 126 - CB PHE 127 2.90 1 0.01 0.24 * VdW CG PHE 132 - C PHE 132 2.90 3 0.04 0.25 *++ VdW CG ARG 137 - C ARG 137 2.90 2 0.14 0.24 +* VdW O LYS 154 - CB LYS 155 2.90 1 0.01 0.20 * VdW O LYS 155 - C LYS 156 2.80 1 0.01 0.21 * VdW HA LYS 156 - CD PRO 157 2.60 4 0.07 0.29 + + * + VdW O ASP 164 - CG1 ILE 165 2.90 1 0.01 0.22 * VdW CG2 ILE 165 - CD1 ILE 165 3.00 1 0.01 0.24 * VdW N VAL 168 - CG2 VAL 168 2.85 1 0.02 0.23 * VdW N LEU 169 - CD1 LEU 169 3.05 1 0.01 0.23 * Angle PHI VAL 34 -81.00 -61.00 1 1.19 5.01 * Angle PSI GLU 91 -45.00 -23.00 1 1.75 5.76 * Angle PHI ASN 93 -85.00 -59.00 5 3.38 6.03 + + * ++ Angle PHI TYR 95 -138.00 -108.00 7 3.40 6.01 + +* + + + + Angle PSI MET 117 116.00 154.00 3 3.11 7.25 ++* Angle PHI TRP 118 -129.00 -69.00 2 3.30 7.30 + * Angle PHI LYS 136 -73.00 -53.00 1 0.44 7.69 * Angle PHI ARG 137 -74.00 -54.00 1 0.78 5.96 * 60 violated distance constraints. 8 violated angle constraints. RMSDs for residues 16..55, 59..126: Average backbone RMSD to mean : 0.46 +/- 0.09 A (0.33..0.64 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.07 A (0.82..1.07 A; 20 structures)