Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 16.40 77 0.0356 0.60 8 18.0 0.32 2 0.9852 6.99 2 17.07 80 0.0360 0.60 6 19.2 0.32 3 1.0911 6.13 3 17.65 78 0.0353 0.55 10 19.8 0.40 2 0.9203 6.35 4 17.78 83 0.0355 0.53 8 21.2 0.51 1 0.9451 6.68 5 17.87 83 0.0358 0.61 11 22.1 0.50 2 0.9929 7.33 6 18.00 83 0.0366 0.53 9 21.4 0.33 2 0.9569 7.44 7 18.60 87 0.0365 0.61 15 22.7 0.28 2 1.0322 8.26 8 18.62 76 0.0380 0.95 5 18.9 0.32 4 1.0798 5.91 9 18.78 79 0.0387 0.84 11 20.8 0.33 3 1.0356 8.50 10 18.87 85 0.0362 0.59 11 23.2 0.51 1 1.0493 7.23 11 18.87 90 0.0370 0.61 11 22.4 0.29 2 1.0501 5.63 12 18.89 87 0.0376 1.14 11 21.3 0.50 2 1.0698 7.43 13 18.91 84 0.0373 0.57 8 20.8 0.45 1 1.0333 5.82 14 19.17 83 0.0360 0.52 11 22.2 0.39 2 1.0624 6.63 15 19.29 85 0.0360 0.54 10 23.0 0.39 2 1.0724 6.41 16 19.35 86 0.0366 0.61 11 22.0 0.46 3 1.0947 8.37 17 19.39 81 0.0364 0.55 9 23.4 0.31 3 1.0741 6.26 18 19.54 90 0.0396 0.84 7 20.2 0.32 1 0.8541 5.52 19 19.55 84 0.0386 0.59 6 21.5 0.32 3 1.0079 5.83 20 19.63 86 0.0367 0.62 8 22.1 0.52 2 1.0009 6.81 Ave 18.61 83 0.0368 0.65 9 21.3 0.39 2 1.0204 6.78 +/- 0.86 4 0.0011 0.16 2 1.4 0.08 1 0.0617 0.88 Min 16.40 76 0.0353 0.52 5 18.0 0.28 1 0.8541 5.52 Max 19.63 90 0.0396 1.14 15 23.4 0.52 4 1.0947 8.50 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 7 0.09 0.25 + +++ + +* peak 736 Upper HA ALA 42 - HB3 LEU 45 4.42 6 0.09 0.27 * + + + + + peak 4116 Upper QB ALA 43 - QB ARG 46 3.94 12 0.21 0.32 ++ ++ + ++* + +++ peak 1627 Upper QB ALA 43 - QQD LEU 68 3.59 11 0.21 0.33 ++++ + + ++ +* + peak 2504 Upper QB ALA 43 - HD1 TRP 72 3.34 19 0.29 0.44 ++++++++++++ +*+++++ peak 223 Upper H ARG 44 - HD2 ARG 44 5.50 9 0.20 0.40 ++++ * ++ + + peak 4152 Upper H LEU 45 - QD1 LEU 45 4.03 10 0.11 0.22 ++ + * +++++ + peak 688 Upper HA ARG 46 - QD ARG 46 3.55 18 0.28 0.41 ++++++ +++++ ++++*++ peak 1170 Upper QD PHE 47 - HG LEU 65 3.96 20 0.39 0.46 ++++++++++++++++*+++ peak 305 Upper QD PHE 47 - QD1 LEU 65 4.16 7 0.18 0.34 + + * + ++ + peak 304 Upper HZ PHE 47 - H CYS 69 4.92 20 0.28 0.40 ++++++++*+++++++++++ peak 86 Upper H PHE 50 - H HIS 51 4.38 17 0.22 0.24 * ++ ++++++++ ++++++ peak 140 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 0.11 0.38 + ++ ++ * 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 0.20 0.46 + +* ++ + peak 347 Upper HE1 HIS 51 - HB2 GLU 53 4.70 14 0.25 0.36 ++++ + ++ +++++*+ peak 259 Upper HE1 HIS 51 - QG GLU 53 4.07 6 0.12 0.35 + +* ++ + peak 258 Upper H TYR 52 - QD TYR 52 3.90 20 0.30 0.31 ++++++++++++++++++*+ peak 62 Upper QD TYR 52 - QG2 VAL 419 4.66 7 0.18 0.27 * ++ +++ + peak 350 Upper QG GLU 53 - QB ALA 55 3.68 20 0.34 0.42 ++++++++++++++++++*+ 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 0.35 0.52 ++++++++++++++++++*+ peak 824 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 20 0.29 0.33 ++++*+++++++++++++++ peak 863 Upper HA GLU 60 - HG2 GLU 60 3.54 19 0.24 0.27 +++++++++*++++++++ + peak 2227 Upper HA GLU 60 - H GLN 64 4.40 19 0.31 0.46 ++++++++++*+++++++ + peak 2247 Upper QB GLU 60 - QE2 GLN 64 3.69 6 0.12 0.27 + + + *+ + peak 915 Upper HA ALA 61 - HB3 GLN 64 4.39 20 0.29 0.38 +++++*++++++++++++++ peak 4210 Upper HA ALA 61 - HE22 GLN 64 4.62 13 0.17 0.41 + ++++ +++ ++ ++* peak 1407 Upper H LEU 62 - QQG VAL 388 4.98 7 0.18 0.27 + ++ + ++ * peak 886 Upper HA LEU 62 - QD2 LEU 65 4.31 20 0.41 0.55 ++++++++*+++++++++++ peak 2369 Upper HA ALA 63 - H GLU 67 3.91 20 0.48 0.55 ++*+++++++++++++++++ peak 214 Upper QB ALA 63 - HE22 GLN 64 5.09 7 0.09 0.29 + * + ++ + + peak 926 Upper QB ALA 63 - H LEU 65 4.33 6 0.18 0.25 + * + ++ + peak 934 Upper H GLN 64 - HG2 GLN 64 3.71 7 0.09 0.33 +* ++ + + + peak 2339 Upper HA GLN 64 - HE22 GLN 64 5.21 14 0.22 0.43 +*+ +++ ++++++ ++ peak 394 Upper HA GLN 64 - HG3 GLU 67 4.62 6 0.19 0.44 + + *+ ++ peak 2453 Upper QG GLN 64 - H LEU 65 4.06 7 0.09 0.32 ++ +* + + + peak 2352 Upper HG2 GLN 64 - H LEU 65 4.69 7 0.15 0.48 +* ++ + + + peak 939 Upper H ARG 66 - QD ARG 66 4.05 9 0.11 0.28 + + + + + ++* + peak 940 Upper H GLU 67 - QD1 LEU 68 4.80 17 0.29 0.42 +++++*++ ++ +++++ ++ peak 1410 Upper H GLU 67 - QD2 LEU 68 4.80 18 0.36 0.50 +++*++++ ++++++++ ++ peak 956 Upper H GLU 67 - H ARG 70 4.53 7 0.19 0.25 + + *+ + + + peak 195 Upper HA GLU 67 - HD3 ARG 70 4.82 8 0.16 0.27 ++ +++* + + peak 2591 Upper HG LEU 68 - H CYS 69 4.08 10 0.27 0.84 +++ ++ + ++ * + peak 2529 Upper QQD LEU 68 - H CYS 69 3.67 17 0.21 0.27 +++++++ +*++++++ ++ peak 2535 Upper QD2 LEU 68 - H CYS 69 4.25 17 0.31 0.41 ++++++++ +* +++++ ++ peak 2535 Upper H ARG 70 - HG3 ARG 70 4.24 20 0.38 0.41 +++++++++++*++++++++ peak 1412 Upper QB ARG 70 - H ARG 74 4.23 18 0.29 0.39 ++++++++++*++ ++ +++ peak 995 Upper QG ARG 70 - H ARG 74 3.39 9 0.18 0.28 +* +++ +++ + peak 997 Upper HD2 ARG 70 - H ARG 74 5.50 7 0.15 0.33 +++ +* + + peak 2606 Upper HA GLN 71 - HE22 GLN 71 5.18 12 0.34 0.61 ++ +*++ + +++ ++ peak 1377 Upper HG2 GLN 71 - H TRP 72 4.88 7 0.11 0.33 ++ +*+ + + peak 2622 Upper HZ2 TRP 72 - QD1 LEU 73 4.61 7 0.17 0.23 * ++ ++++ peak 1926 Upper HG LEU 73 - QE MET 83 4.31 20 0.49 0.61 +++++++++++++++*++++ peak 4249 Upper H GLU 76 - QE MET 83 4.09 20 0.40 0.61 +++++++*++++++++++++ peak 1012 Upper H ARG 78 - QE MET 83 3.76 12 0.20 0.27 + ++ ++ ++* ++ ++ peak 1647 Upper HA LYS 80 - QD LYS 80 3.88 11 0.17 0.36 + ++ +*++ ++++ peak 284 Upper HA LYS 80 - QE MET 83 3.14 9 0.19 0.33 + +* ++ + ++ + peak 1639 Upper QB LYS 80 - H GLU 81 3.14 9 0.16 0.39 + *+ + ++ ++ + peak 1049 Upper H GLU 81 - QE MET 83 4.93 20 0.33 0.40 ++++++++++*+++++++++ peak 1649 Upper HA GLU 81 - QB LEU 84 3.38 6 0.14 0.33 + + + + *+ peak 4323 Upper H MET 83 - QE MET 83 3.45 9 0.20 0.32 *+++ + + ++ + peak 1070 Upper HA MET 83 - QE MET 83 3.65 13 0.27 0.56 ++ +* ++++ +++++ peak 4334 Upper HA MET 83 - QD2 LEU 86 4.27 8 0.22 0.38 ++ +*++ + + peak 2975 Upper QE MET 83 - HA LYS 380 3.27 19 0.31 0.95 +++++++* +++++++++++ peak 8127 Upper H LEU 84 - QQD LEU 87 4.88 10 0.20 0.32 ++++ + +*+ + + peak 3097 Upper HA GLU 85 - QG1 VAL 88 3.94 19 0.26 0.38 ++++++*++++++++++++ peak 3032 Upper H LEU 87 - QD2 LEU 87 3.77 19 0.27 0.33 +++++++ ++++++*+++++ peak 3091 Upper QQD LEU 89 - QG PRO 112 3.44 20 0.36 0.48 +++++++++++++++++*++ peak 4472 Upper QB GLU 90 - HH2 TRP 372 5.20 19 0.28 0.40 ++++++++++*+++++ +++ peak 3205 Upper H PHE 92 - QB PRO 112 4.43 8 0.18 0.26 + + + + +*+ + peak 1166 Upper QE PHE 92 - QB ALA 95 4.44 9 0.19 0.33 + +* ++ ++ ++ peak 160 Upper QE PHE 92 - QQD LEU 365 3.52 19 0.25 0.44 +++++*++ +++++++++++ peak 164 Upper H LEU 93 - HG LEU 93 3.90 8 0.16 0.42 ++ + + + + +* peak 3285 Upper QD1 LEU 93 - H ALA 115 5.27 11 0.15 0.34 +++ + + ++++ + * peak 3299 Upper QD2 LEU 93 - H ALA 115 5.27 6 0.09 0.31 + + * + ++ peak 3293 Upper H LEU 96 - QG2 ILE 100 4.86 20 0.39 0.46 ++++++++++++++++++*+ peak 1673 Upper HG LEU 96 - QG1 VAL 119 4.01 17 0.25 0.30 ++++ + +++ ++++++*++ peak 3952 Upper QQD LEU 96 - H GLN 105 4.93 13 0.22 0.30 + ++ *++++++ +++ peak 1220 Upper HD3 PRO 97 - QG2 ILE 100 3.85 20 0.30 0.33 *+++++++++++++++++++ peak 4395 Upper HA PRO 98 - QG GLN 101 4.52 17 0.33 0.42 ++++++ +++ ++++*+++ peak 4094 Upper QB PRO 98 - QB ALA 102 4.31 15 0.23 0.33 ++ *++ ++++ ++++++ peak 1796 Upper HA GLU 99 - H ALA 102 3.38 20 0.48 0.57 ++++++++++++++++++*+ peak 484 Upper H ILE 100 - QD1 ILE 100 3.11 20 0.35 0.44 +++++++++++++++++*++ peak 232 Upper H GLN 101 - HG2 GLN 101 4.27 20 0.26 0.28 +++++++++++++++++*++ peak 4109 Upper H GLN 101 - QG GLN 101 3.66 20 0.30 0.32 ++++++*+++++++++++++ peak 4109 Upper QD ARG 103 - H VAL 104 4.48 12 0.19 0.26 +++ ++*++++ + + peak 3561 Upper QQG VAL 104 - QG ARG 108 4.05 6 0.19 0.30 + + + + + * peak 4452 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 6 0.19 0.25 ++ ++ *+ peak 553 Upper QB PRO 109 - QB ALA 115 3.60 14 0.22 0.33 ++++ + +++*+++ ++ peak 1683 Upper H GLY 110 - QG GLU 114 4.49 20 0.27 0.29 ++++++*+++++++++++++ peak 1253 Upper H SER 111 - H GLU 114 4.14 9 0.19 0.23 + +++ ++ * + + peak 563 Upper HG2 GLU 113 - H GLU 114 4.61 20 0.32 0.37 ++++++++++*+++++++++ peak 3817 Upper HA GLU 114 - HG3 GLU 114 3.50 20 0.22 0.27 ++++++++++*+++++++++ peak 502 Upper QB GLU 114 - H ALA 117 4.29 20 0.39 0.45 +++*++++++++++++++++ peak 1292 Upper QG GLU 114 - QQD LEU 118 3.95 11 0.20 0.29 + +++ ++++ +* + peak 4477 Upper HA ALA 115 - QD2 LEU 118 4.01 14 0.23 0.36 ++++ + ++ ++++*++ peak 3937 Upper HA LEU 118 - QQD LEU 118 2.80 6 0.20 0.62 + + +++ * peak 4488 Upper QD2 LEU 118 - H VAL 119 4.27 14 0.36 0.54 ++++ + ++ ++*++++ peak 4487 Upper H VAL 119 - QG1 VAL 119 3.52 14 0.22 0.24 *+++ + ++ +++++++ peak 3969 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 0.25 + ++++ + ++ ++* VdW CG GLU 67 - C GLU 67 2.90 15 0.21 0.24 ++ +++ +*++++++ ++ VdW HG2 GLU 67 - C GLU 67 2.50 6 0.16 0.52 ++ + + + * VdW N MET 83 - HG2 MET 83 2.45 8 0.17 0.25 + + + + *+ + + VdW CA LEU 87 - CD1 LEU 87 3.00 7 0.18 0.26 + * ++++ + VdW HA LEU 87 - CD1 LEU 87 2.60 17 0.23 0.29 +++ +++*++++++ ++ ++ VdW CG1 VAL 104 - C VAL 104 2.90 19 0.29 0.33 ++++++ +++++++*+++++ VdW CB PRO 109 - HB2 GLU 114 2.60 7 0.19 0.26 + + + ++ + * VdW HB2 PRO 109 - HB2 GLU 114 2.00 8 0.20 0.29 +++ *+ ++ + VdW HA ARG 408 - CD PRO 409 2.60 7 0.14 0.30 + ++ ++ + * Angle PHI GLY 110 58.00 92.00 19 6.48 8.50 ++++++++*++++++++ ++ Angle PHI ALA 115 -76.00 -56.00 14 5.44 7.05 +++ +++++ ++*+ ++ 104 violated distance constraints. 11 violated van der Waals constraints. 2 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.35 +/- 0.08 A (0.23..0.59 A; 20 structures) Average heavy atom RMSD to mean : 0.79 +/- 0.05 A (0.69..0.93 A; 20 structures)