Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.05 32 0.0277 0.44 6 14.7 0.30 10 2.4543 12.41 2 9.14 35 0.0275 0.41 7 15.3 0.30 11 2.3555 12.57 3 9.25 34 0.0277 0.44 6 15.9 0.41 12 2.2118 12.65 4 9.29 39 0.0282 0.41 6 16.3 0.29 13 2.4032 12.42 5 9.43 33 0.0285 0.50 6 16.4 0.30 10 2.3473 12.32 6 9.48 37 0.0289 0.45 5 16.4 0.30 12 2.3844 11.85 7 9.55 39 0.0285 0.42 6 16.7 0.28 11 2.4119 13.01 8 9.55 40 0.0284 0.45 7 15.9 0.36 10 2.2760 11.10 9 9.67 37 0.0285 0.43 9 17.3 0.31 12 2.3049 12.03 10 9.70 36 0.0281 0.45 6 16.4 0.39 11 2.4199 16.26 11 9.85 35 0.0289 0.47 9 16.4 0.41 11 2.2699 14.26 12 9.91 36 0.0296 0.61 8 16.6 0.36 12 2.2787 11.18 13 9.94 37 0.0295 0.49 7 16.5 0.48 9 1.9860 8.86 14 9.97 34 0.0280 0.41 11 17.7 0.38 9 2.4120 12.49 15 10.01 34 0.0294 0.50 5 16.3 0.30 12 2.5822 12.36 16 10.03 40 0.0291 0.45 10 17.1 0.30 11 2.3517 12.66 17 10.13 43 0.0294 0.44 10 17.3 0.31 11 2.2789 12.15 18 10.28 42 0.0291 0.46 9 18.6 0.30 10 2.2902 12.49 19 10.29 38 0.0295 0.44 6 17.3 0.41 13 2.3243 13.79 20 10.41 42 0.0295 0.44 9 17.2 0.30 10 2.3931 12.32 Ave 9.75 37 0.0287 0.46 7 16.6 0.34 11 2.3368 12.46 +/- 0.39 3 0.0007 0.04 2 0.8 0.05 1 0.1139 1.36 Min 9.05 32 0.0275 0.41 5 14.7 0.28 9 1.9860 8.86 Max 10.41 43 0.0296 0.61 11 18.6 0.48 13 2.5822 16.26 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA LEU 17 - H SER 81 4.41 15 0.22 0.28 + +* +++++++ +++++ peak 491 Upper QB HIS 18 - HB VAL 79 4.35 15 0.23 0.33 +++ +++++ *++++++ peak 111 Upper HD2 HIS 18 - H VAL 79 4.10 20 0.30 0.35 ++++++++++*+++++++++ peak 495 Upper HD2 HIS 18 - HA SER 81 3.48 12 0.23 0.33 ++ + + +++ + ++*+ peak 489 Upper QB ASN 19 - HB VAL 75 3.94 19 0.30 0.41 +++ +++++++++++++++* peak 125 Upper QD2 ASN 19 - QB MET 77 4.02 11 0.15 0.29 ++++ ++ +* ++ + peak 2080 Upper H VAL 20 - QG2 VAL 75 4.14 20 0.30 0.40 ++++++++*+++++++++++ peak 802 Upper H VAL 20 - H GLY 78 5.07 20 0.33 0.43 +++++*++++++++++++++ peak 951 Upper QD PHE 21 - QQG VAL 71 3.47 20 0.23 0.25 +++++++++++++*++++++ peak 3330 Upper H ILE 32 - QG2 ILE 32 3.38 18 0.27 0.34 ++++++++++*+ +++++ + peak 377 Upper HG LEU 36 - H ARG 38 4.03 14 0.24 0.44 +++++ +++ + +++ +* peak 597 Upper QG PRO 40 - QQG VAL 79 3.09 11 0.21 0.36 +++ +++ *+ ++ + peak 1496 Upper HA ILE 42 - QQG VAL 75 3.99 8 0.20 0.29 + * + ++ + ++ peak 2793 Upper HB VAL 43 - H VAL 75 4.85 19 0.30 0.38 +++++ ++++++*+++++++ peak 2552 Upper QG2 VAL 43 - H ALA 45 4.26 9 0.20 0.24 ++ ++ + +* ++ peak 2029 Upper H ALA 45 - H THR 46 3.94 20 0.43 0.46 +++++++++++++++++*++ peak 507 Upper QB ALA 45 - H MET 111 4.72 7 0.19 0.27 + + * ++ ++ peak 3761 Upper QG2 THR 46 - H GLY 49 4.79 20 0.29 0.30 ++++++++*+++++++++++ peak 1181 Upper H PHE 50 - HB VAL 71 4.03 19 0.25 0.30 ++++++++*++++ ++++++ peak 1731 Upper H TYR 60 - QB MET 126 4.65 12 0.20 0.28 + +++ ++ +* ++ ++ peak 789 Upper QG2 ILE 63 - H TYR 116 4.48 19 0.30 0.34 +++ +++++++++++++*++ peak 2193 Upper QQG VAL 75 - H ARG 104 4.89 20 0.36 0.41 +++*++++++++++++++++ peak 2027 Upper H MET 77 - QE MET 77 4.16 20 0.34 0.48 ++++++++++++++*+++++ peak 4340 Upper HA VAL 79 - QQD LEU 84 4.48 20 0.39 0.48 +++++++++++*++++++++ peak 3884 Upper QQG VAL 79 - H GLU 85 3.72 20 0.38 0.49 ++++++++++++*+++++++ peak 470 Upper H SER 81 - HA ASP 82 5.08 20 0.30 0.33 ++++++++++++++++*+++ peak 495 Upper H LEU 84 - HG LEU 84 4.09 20 0.36 0.45 +++++++++++*++++++++ peak 202 Upper HA LEU 87 - QD1 LEU 87 3.39 20 0.36 0.41 +++++++++*++++++++++ peak 2178 Upper H GLU 96 - QG2 ILE 119 5.38 8 0.20 0.38 + + * + ++ + + peak 4397 Upper H ARG 97 - QD1 ILE 119 4.96 14 0.25 0.35 + + ++ +++++*+ +++ peak 1067 Upper HA ARG 97 - H MET 117 3.97 12 0.21 0.28 +++++ + + ++* ++ peak 2019 Upper QG1 VAL 98 - HG2 MET 117 4.31 7 0.11 0.34 + + + + * + + peak 915 Upper H THR 99 - QE MET 117 5.09 12 0.20 0.30 ++ + +++ * ++ + + + peak 4351 Upper H ARG 104 - H GLU 109 4.12 20 0.31 0.44 *+++++++++++++++++++ peak 251 Upper H GLU 109 - HB3 GLU 109 3.29 16 0.24 0.30 +++ ++++*+++ +++++ peak 245 Upper HB2 GLU 109 - H LYS 110 4.11 16 0.23 0.50 ++++ ++++ +++*++++ peak 4151 Upper HA TYR 116 - QE TYR 116 4.39 15 0.26 0.35 ++++++++ + +*++++ peak 661 Upper H ASN 120 - QB ALA 122 4.85 20 0.31 0.42 ++++++++*+++++++++++ peak 3294 Upper H LYS 121 - QB ALA 122 4.09 20 0.42 0.44 ++*+++++++++++++++++ peak 1227 Upper HA PHE 147 - QE PHE 147 3.84 20 0.27 0.27 +++*++++++++++++++++ peak 214 VdW HA ASP 28 - CD PRO 29 2.60 6 0.17 0.28 + + + ++* VdW CG2 ILE 32 - C ILE 32 2.90 11 0.20 0.29 ++ + ++ +*+ + ++ VdW N LEU 36 - HG LEU 36 2.45 13 0.18 0.35 ++ ++ +++ + *+++ + VdW O LEU 36 - CB ASP 37 2.90 19 0.30 0.41 ++++++++++++ +++++*+ VdW HA THR 39 - CD PRO 40 2.60 20 0.29 0.30 +++++++*++++++++++++ VdW O ARG 104 - O ASN 107 2.60 20 0.26 0.36 ++++++++++*+++++++++ VdW O ASN 120 - C LYS 121 2.80 15 0.24 0.32 ++* + +++++++ +++ + VdW HA ASP 123 - CD PRO 124 2.60 8 0.18 0.30 ++ + +++ * + Angle PSI VAL 34 -51.00 -31.00 20 6.83 8.27 ++++++++++++*+++++++ Angle PSI MET 35 -35.00 -15.00 19 11.27 16.26 +++++++++*++ +++++++ Angle PHI LEU 36 -115.00 -83.00 19 10.02 11.64 ++++++++++++ ++++++* Angle PSI LEU 36 -34.00 10.00 17 10.07 13.79 +++++++++ + +++++*+ Angle PSI SER 44 123.00 143.00 20 7.47 8.24 ++++++++++++++++*+++ Angle PSI LEU 47 94.00 144.00 11 5.09 6.59 + *+ + ++ +++ ++ Angle PSI CYS 62 148.00 170.00 20 7.37 8.63 ++++++++*+++++++++++ Angle PHI ILE 63 -151.00 -129.00 20 7.34 8.26 ++++*+++++++++++++++ Angle PSI THR 80 160.00 180.00 6 4.08 5.74 + + ++* + Angle PSI MET 117 116.00 154.00 19 6.94 9.56 *+++++++++ +++++++++ Angle PHI TRP 118 -129.00 -69.00 20 7.83 11.00 *+++++++++++++++++++ Angle PSI ASN 120 -9.00 11.00 9 4.84 7.41 + ++ * +++ + + 40 violated distance constraints. 12 violated angle constraints. RMSDs for residues 18..123: Average backbone RMSD to mean : 0.43 +/- 0.06 A (0.33..0.57 A; 20 structures) Average heavy atom RMSD to mean : 0.93 +/- 0.08 A (0.80..1.11 A; 20 structures)