Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 15.77 38 0.0337 1.17 11 19.4 0.30 5 1.5004 13.91 2 15.92 41 0.0331 0.82 9 21.2 0.31 5 1.7039 17.02 3 16.66 44 0.0348 1.20 9 20.4 0.34 5 1.4206 10.64 4 16.85 50 0.0346 0.89 10 22.2 0.31 4 1.6467 15.92 5 17.11 48 0.0365 1.19 10 18.1 0.30 7 1.4587 9.55 6 17.25 38 0.0354 1.27 9 20.3 0.32 6 1.4885 11.84 7 17.42 52 0.0350 0.89 9 22.4 0.34 7 1.6469 13.31 8 17.44 49 0.0340 0.82 10 21.9 0.48 3 1.5424 14.61 9 17.64 46 0.0356 1.21 11 21.3 0.29 5 1.5240 11.50 10 17.66 56 0.0348 0.88 9 23.0 0.29 5 1.6031 13.80 11 17.66 54 0.0346 0.92 7 20.8 0.30 3 1.6265 16.07 12 17.70 44 0.0365 1.17 9 19.5 0.28 5 1.4296 10.12 13 17.76 41 0.0357 1.44 10 21.8 0.42 6 1.5592 11.03 14 17.81 44 0.0362 1.23 10 19.2 0.30 5 1.4746 10.12 15 17.85 46 0.0360 1.24 15 21.1 0.33 8 1.6037 12.37 16 17.91 42 0.0357 1.28 16 21.6 0.42 5 1.6414 11.24 17 18.13 40 0.0363 1.25 9 22.8 0.44 6 1.6144 11.51 18 18.26 42 0.0358 1.26 14 21.9 0.33 7 1.7281 13.18 19 18.27 50 0.0349 0.82 13 22.1 0.48 3 1.5018 13.48 20 18.29 47 0.0356 1.24 13 22.8 0.32 6 1.5531 11.57 Ave 17.47 46 0.0353 1.11 11 21.2 0.34 5 1.5634 12.64 +/- 0.69 5 0.0009 0.19 2 1.3 0.06 1 0.0864 2.07 Min 15.77 38 0.0331 0.82 7 18.1 0.28 3 1.4206 9.55 Max 18.29 56 0.0365 1.44 16 23.0 0.48 8 1.7281 17.02 Cut 0.20 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper H LEU 45 - HG LEU 45 3.62 11 0.19 0.28 ++ *+++ + + + ++ peak 686 Upper QD PHE 47 - H GLN 391 5.20 20 0.40 0.49 +++++++++++++++*++++ peak 97 Upper H PHE 50 - QQD LEU 65 4.75 12 0.22 0.35 ++++++* + + + + + peak 779 Upper HA PHE 50 - HB2 HIS 51 5.28 20 0.35 0.37 ++++++++++++++*+++++ peak 2041 Upper HB2 PHE 50 - QB ALA 395 5.50 16 0.26 0.41 ++++++ ++ ++ ++*+++ peak 2012 Upper QD PHE 50 - QB ALA 395 3.35 7 0.14 0.29 + + + + ++* peak 278 Upper QE PHE 50 - QD TYR 52 3.85 18 0.31 0.52 +++ +++++++++*++++ + peak 60 Upper QE PHE 50 - QB ALA 55 4.98 20 1.08 1.28 +++++++++++++++*++++ peak 4188 Upper QE PHE 50 - QQD LEU 68 4.35 20 0.47 0.65 ++++*+++++++++++++++ peak 269 Upper H HIS 51 - QQD LEU 65 5.44 13 0.19 0.30 +++*+ ++ +++++ + peak 2406 Upper QB HIS 51 - QG GLU 53 5.34 6 0.12 0.25 + ++*+ + peak 2086 Upper QD TYR 52 - QG2 THR 56 4.93 6 0.21 0.66 * ++++ + peak 248 Upper QD TYR 52 - HG2 PRO 397 3.96 20 0.33 0.41 ++++++++++++++++*+++ peak 243 Upper QE TYR 52 - QB ALA 55 5.50 20 0.67 0.80 +++++++++*++++++++++ peak 4128 Upper QE TYR 52 - QG2 THR 56 4.59 7 0.25 0.78 + * ++ ++ + peak 236 Upper QE TYR 52 - QB ALA 395 4.70 20 0.62 0.70 ++++++*+++++++++++++ peak 234 Upper QE TYR 52 - QG PRO 397 3.52 18 0.33 0.47 +++++++*+++++++ +++ peak 231 Upper QB GLU 53 - HB THR 56 4.51 8 0.11 0.26 + + *+ +++ + peak 2102 Upper QB GLU 53 - QG2 THR 56 3.79 10 0.29 0.80 + *+ ++ ++++ + peak 1767 Upper QB GLU 53 - QB ALA 61 4.54 15 0.35 0.67 +++*+ ++++++++ + + peak 8142 Upper QG GLU 53 - QB ALA 55 3.99 8 0.18 0.33 + + +* ++ + + peak 1710 Upper QG GLU 53 - HB THR 56 4.56 6 0.14 0.36 + +++* + peak 2103 Upper QG GLU 53 - H GLY 57 4.63 7 0.16 0.53 * + ++ ++ + peak 823 Upper HA THR 56 - HB THR 56 2.50 13 0.21 0.39 + + +++ +* ++++++ peak 110 Upper HB THR 56 - H GLN 59 5.48 19 0.73 1.44 ++++++++++++*+++ +++ peak 4194 Upper QG2 THR 56 - QB ALA 61 4.09 6 0.12 0.67 + ++*+ + peak 1768 Upper QG2 THR 56 - QE2 GLN 64 3.98 7 0.19 0.76 + + +*++ + peak 1772 Upper H GLY 57 - QG GLU 60 5.18 7 0.16 0.57 + * +++ + + peak 824 Upper H GLN 59 - HE22 GLN 59 4.98 8 0.13 0.24 + + + ++ + + * peak 167 Upper HA GLN 59 - HB3 LEU 62 4.56 11 0.25 0.64 +++++ + +++*+ peak 1873 Upper QG GLN 59 - QQD LEU 62 4.50 18 0.43 0.66 ++++ *+++++++ ++++++ peak 2276 Upper H GLU 60 - QB ALA 63 4.97 8 0.16 0.28 *+ + +++++ peak 863 Upper HG2 GLU 60 - H GLN 64 5.50 6 0.09 0.40 + +* +++ peak 2244 Upper QB ALA 61 - HG LEU 65 4.76 12 0.22 0.32 +++ + ++*+++++ peak 8144 Upper H LEU 62 - HB3 LEU 65 5.50 20 0.37 0.54 ++++++++++++++++*+++ peak 4222 Upper H LEU 62 - QQG VAL 388 5.28 10 0.20 0.34 * + ++ ++ ++++ peak 886 Upper HG LEU 62 - H ALA 63 4.10 18 0.53 0.70 * + ++++++++++++++++ peak 1399 Upper QD1 LEU 62 - H LEU 65 5.50 6 0.22 0.81 + ++ + * + peak 2306 Upper QD2 LEU 62 - HA PRO 412 4.05 10 0.18 0.33 + + ++*+ ++ + + peak 2289 Upper HA ALA 63 - H GLU 67 4.15 16 0.24 0.30 + +++++++++*++ + ++ peak 214 Upper HA GLN 64 - HE22 GLN 64 5.50 9 0.14 0.35 +*+ + + + ++ + peak 394 Upper HG2 GLN 64 - H LEU 65 4.98 7 0.13 0.33 + ++ ++ + * peak 939 Upper H GLU 67 - QD2 LEU 68 5.09 7 0.18 0.27 + ++ * ++ + peak 956 Upper H GLU 67 - H ARG 70 4.80 6 0.10 0.25 + ++++* peak 195 Upper HA GLU 67 - HD3 ARG 70 5.23 9 0.16 0.27 + ++ * ++ +++ peak 2591 Upper HA CYS 69 - QQG VAL 388 4.37 7 0.14 0.30 ++ *+++ + peak 2555 Upper HA CYS 69 - QG1 VAL 388 5.50 16 0.26 0.38 +++ *++ ++++++++++ peak 2555 Upper HD1 TRP 72 - QD1 LEU 73 4.73 18 0.58 0.73 ++*++++++++ ++++++ + peak 226 Upper HZ2 TRP 72 - HG LEU 86 4.50 10 0.19 0.38 ++ + ++ +*+ + + peak 3564 Upper QD1 LEU 73 - H MET 83 5.50 11 0.23 0.45 +++ + +*+ ++ + + peak 1421 Upper H GLU 76 - QE MET 83 4.34 9 0.19 0.32 +++ ++ ++*+ peak 1012 Upper HA MET 83 - QE MET 83 4.23 11 0.18 0.28 +++ + *++ +++ + peak 8130 Upper H LEU 84 - QD1 LEU 373 5.50 6 0.11 0.31 ++ +* ++ peak 1081 Upper H LEU 87 - HG LEU 87 3.44 13 0.27 0.44 ++ + ++ + +++ *+++ peak 1109 Upper QQD LEU 87 - HA ARG 366 4.79 16 0.22 0.32 +++++ +++ +++++*++ peak 8273 Upper H LEU 96 - HA GLN 101 5.44 13 0.20 0.25 +++ ++++ + ++*++ peak 462 Upper H VAL 104 - HB VAL 104 3.22 10 0.19 0.39 + ++ *+ ++ +++ peak 728 Upper HA PRO 112 - HG LEU 362 4.05 8 0.14 0.38 + *+ ++ + + + peak 3742 Upper HG3 PRO 112 - QD2 LEU 362 5.50 6 0.10 0.27 + + + + + * peak 8268 Upper HA ALA 116 - QD2 LEU 362 5.50 6 0.11 0.47 * + + + + + peak 3886 Upper H ALA 117 - QG PRO 358 4.81 7 0.10 0.35 + + +* ++ + peak 1291 Upper HA LEU 122 - QD1 LEU 122 3.23 12 0.17 0.35 * + +++++ +++++ peak 565 VdW C GLU 53 - H ALA 55 2.45 6 0.15 0.21 + + + + + * VdW OG1 THR 56 - HB3 GLU 60 2.30 6 0.08 0.25 + + + + * + VdW CG2 THR 56 - C THR 56 2.90 6 0.10 0.32 * ++++ + VdW O THR 56 - HB3 GLU 60 2.30 7 0.11 0.36 + + ++ ++ * VdW C GLY 57 - H GLN 59 2.45 10 0.15 0.30 * + + + +++++ + VdW CG GLU 60 - C GLU 60 2.90 8 0.14 0.22 + + + + ++ * + VdW CA LEU 62 - CD2 LEU 62 3.00 12 0.19 0.26 + + ++ ++ * ++ +++ VdW SG CYS 69 - C CYS 69 3.10 9 0.15 0.30 +++ + + * + ++ VdW CD1 TRP 72 - C TRP 72 3.10 18 0.25 0.34 ++*+++ ++++ ++++++++ VdW CA LEU 122 - CD2 LEU 122 3.00 15 0.21 0.24 + *+++++ +++++++ + VdW SG CYS 369 - C CYS 369 3.10 8 0.15 0.30 ++ + + ++ * + VdW CD1 TRP 372 - C TRP 372 3.10 9 0.18 0.29 ++++ + +++ * Angle PHI TYR 52 -106.00 -68.00 20 9.33 11.84 +++++*++++++++++++++ Angle PSI GLU 54 -38.00 -16.00 6 3.08 7.75 + +++* + Angle PHI ALA 55 -80.00 -58.00 13 4.75 8.77 + + ++ + ++++++* + Angle PSI THR 56 -15.00 15.00 13 5.17 13.18 + + ++ + ++++++* + Angle PHI GLN 59 -77.00 -57.00 18 10.62 17.02 +*+++ +++++++++ ++++ Angle PSI GLN 59 -46.00 -26.00 17 8.09 13.39 +++*+ ++++++++++ ++ Angle PHI ALA 63 -76.00 -56.00 6 4.39 5.97 ++ * + + + 62 violated distance constraints. 7 violated angle constraints. RMSDs for residues 40..120: Average backbone RMSD to mean : 0.53 +/- 0.19 A (0.24..0.98 A; 20 structures) Average heavy atom RMSD to mean : 0.96 +/- 0.12 A (0.71..1.25 A; 20 structures)