Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 17.19 82 0.0358 0.55 7 20.3 0.30 2 0.9337 6.47 2 17.33 87 0.0364 0.58 10 19.4 0.33 0 0.8262 4.55 3 17.55 86 0.0359 0.52 10 21.0 0.51 0 0.7889 4.27 4 17.63 82 0.0366 0.60 4 18.2 0.32 2 1.0639 9.66 5 17.67 81 0.0372 0.71 6 20.1 0.52 2 1.0147 5.72 6 17.67 77 0.0357 0.60 11 20.0 0.51 2 1.1078 9.66 7 17.96 85 0.0368 0.55 11 21.4 0.51 2 1.0627 7.63 8 18.07 85 0.0364 0.55 12 21.7 0.51 0 0.8721 4.20 9 18.10 79 0.0354 0.57 7 20.5 0.50 4 1.0994 5.86 10 18.13 77 0.0365 0.60 7 21.1 0.32 2 0.9873 6.13 11 18.15 81 0.0356 0.61 15 21.3 0.40 2 1.0298 7.64 12 18.16 81 0.0355 0.59 7 21.4 0.51 1 0.9834 6.40 13 18.23 84 0.0354 0.51 6 20.6 0.51 2 1.0005 5.47 14 18.28 81 0.0384 0.62 8 19.4 0.31 1 0.9879 5.76 15 18.36 86 0.0364 0.52 11 21.3 0.51 2 0.9714 7.35 16 18.47 86 0.0362 0.53 9 20.9 0.51 0 0.8495 4.74 17 18.56 86 0.0365 0.52 7 21.7 0.32 2 0.9639 5.59 18 18.68 78 0.0366 0.61 11 22.2 0.47 1 0.9530 5.64 19 18.82 79 0.0354 0.52 12 21.4 0.52 2 1.0691 7.75 20 18.83 97 0.0391 0.70 2 19.7 0.32 1 1.0582 6.25 Ave 18.09 83 0.0364 0.58 9 20.7 0.44 2 0.9812 6.34 +/- 0.46 4 0.0010 0.06 3 1.0 0.09 1 0.0880 1.51 Min 17.19 77 0.0354 0.51 2 18.2 0.30 0 0.7889 4.20 Max 18.83 97 0.0391 0.71 15 22.2 0.52 4 1.1078 9.66 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H GLU 41 - HB2 GLU 41 3.34 6 0.07 0.25 + + + + + * peak 736 Upper QB ALA 43 - QB ARG 46 3.94 8 0.21 0.32 +*+ + + ++ + peak 1627 Upper QB ALA 43 - QQD LEU 68 3.59 10 0.21 0.38 * + ++ + + + +++ peak 2504 Upper QB ALA 43 - HD1 TRP 72 3.34 20 0.31 0.40 ++++++++++++++++*+++ peak 223 Upper H ARG 44 - HD2 ARG 44 5.50 7 0.18 0.42 +++ + *++ peak 4152 Upper H LEU 45 - QD1 LEU 45 4.03 10 0.15 0.22 + * + + ++ ++ ++ peak 688 Upper HA LEU 45 - QD2 LEU 45 3.89 14 0.17 0.23 ++ ++++ +++* +++ + peak 764 Upper HA ARG 46 - QD ARG 46 3.55 15 0.24 0.34 + + +++++++ ++*+ ++ peak 1170 Upper QD PHE 47 - HG LEU 65 3.96 20 0.40 0.46 ++++++++++++++++*+++ peak 305 Upper HZ PHE 47 - H CYS 69 4.92 19 0.29 0.37 + +++*++++++++++++++ peak 86 Upper H PHE 50 - H HIS 51 4.38 20 0.23 0.24 +++++++++++++*++++++ peak 140 Upper QE PHE 50 - QG GLU 53 4.00 6 0.17 0.26 +++ * + + peak 265 Upper H HIS 51 - HD2 HIS 51 4.61 14 0.19 0.28 + ++ ++ +++++*+++ peak 320 Upper HB2 HIS 51 - HD2 HIS 51 3.52 6 0.10 0.37 + +* + + + peak 335 Upper HB3 HIS 51 - HD2 HIS 51 3.52 14 0.30 0.43 + ++ ++ +++*+++++ peak 334 Upper HD2 HIS 51 - HB2 GLU 53 4.71 6 0.21 0.45 + *+ + + + peak 347 Upper HE1 HIS 51 - HB2 GLU 53 4.70 14 0.25 0.35 + ++ ++ *++++++++ peak 259 Upper HE1 HIS 51 - QG GLU 53 4.07 6 0.12 0.33 + ++ * + + peak 258 Upper H TYR 52 - QD TYR 52 3.90 20 0.30 0.30 ++++++++++++++*+++++ peak 62 Upper QG GLU 53 - QB ALA 55 3.68 20 0.33 0.40 ++++*+++++++++++++++ peak 1710 Upper HA THR 56 - QG2 THR 56 2.98 20 0.22 0.23 ++++*+++++++++++++++ peak 704 Upper HA THR 56 - H GLY 57 3.21 20 0.22 0.22 +++*++++++++++++++++ peak 819 Upper H GLY 57 - QG GLU 60 4.89 20 0.36 0.57 ++++*+++++++++++++++ peak 824 Upper HA GLN 59 - HB3 LEU 62 4.21 8 0.18 0.25 ++ ++++ +* peak 1873 Upper H GLU 60 - QG GLU 60 3.49 20 0.42 0.55 +++++++++++++*++++++ peak 860 Upper H GLU 60 - QB ALA 63 4.69 19 0.28 0.33 +++++*++++++++++ +++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.54 18 0.23 0.29 *+++ ++++++++ ++++++ peak 2227 Upper HA GLU 60 - H GLN 64 4.40 18 0.28 0.46 ++++++++++++ +++*++ peak 2247 Upper QB GLU 60 - QE2 GLN 64 3.69 8 0.12 0.26 + + + + + +*+ peak 915 Upper HA ALA 61 - HB3 GLN 64 4.39 19 0.28 0.39 +++++++++++++ +++*++ peak 4210 Upper HA ALA 61 - HE22 GLN 64 4.62 12 0.17 0.44 + + *+++ + ++ ++ + peak 1407 Upper HA LEU 62 - QD2 LEU 65 4.31 20 0.43 0.57 ++++++++*+++++++++++ peak 2369 Upper HA ALA 63 - H GLU 67 3.91 20 0.50 0.62 +++++++++++++*++++++ peak 214 Upper QB ALA 63 - HE22 GLN 64 5.09 7 0.11 0.31 * + + + + ++ peak 926 Upper QB ALA 63 - H LEU 65 4.33 6 0.19 0.27 + + + * ++ peak 934 Upper HA GLN 64 - HE22 GLN 64 5.21 13 0.19 0.37 ++++ + +*+ +++ ++ peak 394 Upper HA GLN 64 - HG3 GLU 67 4.62 8 0.18 0.32 + + + + ++*+ peak 2453 Upper QG GLN 64 - H LEU 65 4.06 7 0.10 0.35 * + + + + ++ peak 2352 Upper H ARG 66 - QD ARG 66 4.05 14 0.18 0.26 ++*+++++++ +++ + peak 940 Upper H GLU 67 - HG3 GLU 67 4.30 12 0.18 0.35 + +++++ ++ ++ *+ peak 2468 Upper H GLU 67 - QD1 LEU 68 4.80 20 0.37 0.43 ++++++++++++++++++*+ peak 1410 Upper H GLU 67 - QD2 LEU 68 4.80 20 0.40 0.52 ++++++++++++++++*+++ peak 956 Upper H GLU 67 - H ARG 70 4.53 8 0.19 0.25 * + ++++ + + peak 195 Upper HA GLU 67 - HD3 ARG 70 4.82 11 0.18 0.35 * + + ++ + +++ ++ peak 2591 Upper HG LEU 68 - H CYS 69 4.08 12 0.21 0.29 + + ++++ +* +++ + peak 2529 Upper QQD LEU 68 - H CYS 69 3.67 19 0.23 0.26 +++++++++ ++*+++++++ peak 2535 Upper QD2 LEU 68 - H CYS 69 4.25 20 0.34 0.37 +++++++++*++++++++++ peak 2535 Upper H ARG 70 - HG3 ARG 70 4.24 18 0.35 0.42 ++++++++++* +++++++ peak 1412 Upper QB ARG 70 - H ARG 74 4.23 18 0.28 0.37 +++++++++++ *++++++ peak 995 Upper HA GLN 71 - HE22 GLN 71 5.18 6 0.24 0.61 + + +* + + peak 1377 Upper HZ2 TRP 72 - QD1 LEU 73 4.61 8 0.19 0.25 + ++++ * + + peak 1926 Upper HG LEU 73 - QE MET 83 4.31 20 0.50 0.70 +++++++++++++++++++* peak 4249 Upper H GLU 76 - QE MET 83 4.09 20 0.39 0.50 +*++++++++++++++++++ peak 1012 Upper H ARG 78 - QE MET 83 3.76 14 0.21 0.27 *+++ ++ +++ ++ +++ peak 1647 Upper HA LYS 80 - HG3 LYS 80 3.93 7 0.11 0.30 + +++ + * + peak 730 Upper HA LYS 80 - QD LYS 80 3.87 10 0.16 0.42 + ++++ + ++* + peak 284 Upper HA LYS 80 - QE MET 83 3.14 9 0.19 0.40 + ++++ + + * + peak 1639 Upper QB LYS 80 - H GLU 81 3.14 9 0.18 0.39 + +++ *+ ++ + peak 1049 Upper QD LYS 80 - QQD LEU 84 4.74 7 0.13 0.32 + ++* + ++ peak 2853 Upper H GLU 81 - QE MET 83 4.93 20 0.34 0.42 +++++++++++++++*++++ peak 1649 Upper H MET 83 - QE MET 83 3.45 9 0.19 0.31 ++ + +*+ ++ + peak 1070 Upper HA MET 83 - QE MET 83 3.65 14 0.25 0.46 + + +++++++ ++ ++* peak 4334 Upper HA MET 83 - QD2 LEU 86 4.27 12 0.23 0.35 + ++++ + +*++++ peak 2975 Upper QE MET 83 - HA LYS 380 3.27 16 0.27 0.38 ++ ++ +++++*+++ ++ + peak 8127 Upper H LEU 84 - QQD LEU 87 4.87 9 0.20 0.30 +++ + * + ++ + peak 3097 Upper HA GLU 85 - QG1 VAL 88 3.94 14 0.23 0.30 + * ++ + ++++ +++++ peak 3032 Upper H LEU 87 - QD2 LEU 87 3.77 20 0.28 0.32 ++++++++++++*+++++++ peak 3091 Upper H LEU 87 - QD2 LEU 373 5.07 6 0.13 0.24 * + + + + + peak 1102 Upper HG LEU 89 - H GLU 90 4.15 7 0.11 0.34 + + + + +*+ peak 1145 Upper QQD LEU 89 - QG PRO 112 3.44 20 0.37 0.48 ++*+++++++++++++++++ peak 4472 Upper H GLU 90 - QD PRO 112 5.02 11 0.20 0.24 +++++ *++ ++ + peak 411 Upper QB GLU 90 - HH2 TRP 372 5.20 18 0.27 0.42 ++++++++ ++ ++++*+++ peak 3205 Upper QE PHE 92 - QQD LEU 365 3.52 19 0.26 0.49 +++++++++++++++++ +* peak 164 Upper H LEU 93 - HG LEU 93 3.90 10 0.20 0.45 + + +* + +++ + + peak 3285 Upper QQD LEU 93 - QG GLN 101 3.57 7 0.18 0.26 * + + +++ + peak 3273 Upper QQD LEU 93 - HA GLN 105 3.95 6 0.14 0.34 +++ + + * peak 3279 Upper QD1 LEU 93 - H ALA 115 5.27 10 0.13 0.34 +++ + + ++ + *+ peak 3299 Upper H LEU 96 - QG2 ILE 100 4.86 20 0.38 0.43 +++++++*++++++++++++ peak 1673 Upper H LEU 96 - HA GLN 101 5.13 6 0.18 0.24 *+ + + + + peak 462 Upper HG LEU 96 - QG1 VAL 119 4.01 19 0.26 0.29 ++++++*++++ ++++++++ peak 3952 Upper QQD LEU 96 - H GLN 105 4.93 9 0.21 0.34 ++ + ++ + *++ peak 1220 Upper HD3 PRO 97 - QG2 ILE 100 3.85 20 0.30 0.32 ++++++++++++++++++*+ peak 4395 Upper HA PRO 98 - QG GLN 101 4.51 19 0.37 0.44 *++++++++++++++++ ++ peak 4094 Upper QB PRO 98 - QB ALA 102 4.31 13 0.21 0.35 +++ + + +++ ++++ * peak 1796 Upper HA GLU 99 - H ALA 102 3.38 20 0.46 0.59 +++++++++++*++++++++ peak 484 Upper H ILE 100 - QD1 ILE 100 3.11 20 0.34 0.52 ++++++++++++++*+++++ peak 232 Upper H GLN 101 - QG GLN 101 3.66 20 0.30 0.32 +++++++++++++++++*++ peak 4109 Upper H GLN 101 - HG2 GLN 101 4.26 20 0.27 0.29 ++++++++++++++*+++++ peak 4109 Upper QD ARG 103 - H VAL 104 4.48 8 0.20 0.23 + + + + ++ * + peak 3561 Upper QQG VAL 104 - QG ARG 108 4.05 13 0.23 0.49 ++++++ *++ ++ ++ peak 4452 Upper H ARG 108 - QQD LEU 118 5.06 8 0.14 0.41 ++ + + *+ ++ peak 1251 Upper HA PRO 109 - H GLY 110 3.23 20 0.33 0.34 +++++++*++++++++++++ peak 560 Upper HA PRO 109 - H SER 111 4.09 7 0.16 0.27 + + ++* + + peak 553 Upper QB PRO 109 - QB ALA 115 3.60 10 0.18 0.30 + +++ +* +++ + peak 1683 Upper H GLY 110 - QG GLU 114 4.49 20 0.27 0.31 +++++++*++++++++++++ peak 1253 Upper HA GLU 113 - H ALA 117 4.49 7 0.17 0.30 ++ + + *+ + peak 575 Upper HG2 GLU 113 - H GLU 114 4.61 20 0.32 0.39 ++++++++++*+++++++++ peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.50 19 0.23 0.29 +++ +++++++++++++*++ peak 502 Upper QB GLU 114 - H ALA 117 4.29 20 0.41 0.48 +++++++++++++++++++* peak 1292 Upper QG GLU 114 - QQD LEU 118 3.95 11 0.20 0.33 +*+ + + +++ +++ peak 4477 Upper HA ALA 115 - QD2 LEU 118 4.01 18 0.28 0.39 +++++++++++ +++++ +* peak 3937 Upper H ALA 117 - QG PRO 358 4.55 6 0.19 0.30 + + +* ++ peak 1291 Upper QD2 LEU 118 - H VAL 119 4.27 18 0.46 0.53 +++++++++*+ +++++ ++ peak 4487 Upper H VAL 119 - QG1 VAL 119 3.52 18 0.23 0.24 +++*+++++++ +++++ ++ peak 3969 Upper H LEU 122 - HB3 LEU 122 3.38 6 0.17 0.21 + ++ * ++ peak 1327 VdW HG LEU 45 - N ARG 46 2.45 6 0.15 0.22 + + + * + + VdW CG HIS 51 - C HIS 51 2.90 6 0.19 0.25 + +* + + + VdW H GLN 64 - CG GLN 64 2.55 11 0.14 0.24 + + +*++ ++ ++ + VdW CG GLU 67 - C GLU 67 2.90 16 0.22 0.24 ++ +++++ ++++++++* VdW HG2 GLU 67 - C GLU 67 2.50 12 0.31 0.52 + *++++ ++ ++ ++ VdW N MET 83 - HG2 MET 83 2.45 11 0.18 0.24 ++ ++* + + ++++ VdW HA LEU 87 - CD1 LEU 87 2.60 18 0.22 0.26 ++++++++++++ ++++*+ VdW CG1 VAL 104 - C VAL 104 2.90 20 0.31 0.33 ++++++++++++++++++*+ VdW HA ARG 108 - CD PRO 109 2.60 9 0.16 0.31 +* ++ + ++ ++ VdW CB PRO 109 - HB2 GLU 114 2.60 6 0.17 0.25 + + +* + + VdW HA ARG 408 - CD PRO 409 2.60 8 0.15 0.31 *+ + + ++ ++ Angle PHI GLY 110 58.00 92.00 15 5.46 9.66 + ++*+ +++++++ + ++ Angle PHI ALA 115 -76.00 -56.00 9 4.96 7.27 + + ++ +++ * + 105 violated distance constraints. 2 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.34 +/- 0.12 A (0.22..0.65 A; 20 structures) Average heavy atom RMSD to mean : 0.76 +/- 0.06 A (0.66..0.88 A; 20 structures)