Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 265.26 51 0.0818 1.66 199 125.3 0.69 60 5.6441 29.59 2 265.47 46 0.0809 1.72 188 129.2 0.53 68 6.5347 31.90 3 267.49 53 0.0810 1.73 195 130.9 0.67 69 6.4591 32.69 4 267.77 45 0.0811 1.72 186 126.6 0.72 60 6.6302 34.06 5 268.33 61 0.0830 1.93 166 120.4 0.65 68 5.7903 21.23 6 269.28 49 0.0808 2.00 193 130.5 0.73 67 6.5691 30.54 7 270.80 54 0.0822 1.65 165 131.6 0.73 76 6.3725 28.38 8 270.90 57 0.0825 1.74 196 129.1 0.66 65 5.8497 28.82 9 271.32 56 0.0839 2.32 168 118.0 0.57 61 5.8251 23.30 10 272.18 53 0.0826 1.70 186 128.6 0.72 67 6.3613 24.91 11 273.06 53 0.0816 1.78 197 133.4 0.75 79 6.7039 29.20 12 274.47 60 0.0828 1.75 188 130.7 0.71 62 5.8114 26.43 13 274.54 56 0.0835 2.07 179 125.4 0.54 73 6.3545 35.88 14 275.16 56 0.0828 1.89 188 132.0 0.81 70 6.2149 29.98 15 275.93 56 0.0824 1.76 196 132.7 0.69 65 6.0945 38.72 16 276.03 54 0.0828 1.92 186 131.4 0.68 74 6.6140 40.19 17 276.54 49 0.0825 2.08 200 130.1 0.69 73 6.8107 34.63 18 276.85 49 0.0823 1.84 196 133.7 0.63 75 6.6425 38.29 19 277.47 49 0.0819 2.05 200 135.9 0.72 71 6.4925 27.41 20 277.70 48 0.0810 1.54 209 137.1 0.78 85 7.0280 24.91 Ave 272.33 53 0.0822 1.84 189 129.6 0.68 69 6.3402 30.55 +/- 3.94 4 0.0009 0.18 12 4.6 0.07 6 0.3778 5.12 Min 265.26 45 0.0808 1.54 165 118.0 0.53 60 5.6441 21.23 Max 277.70 61 0.0839 2.32 209 137.1 0.81 85 7.0280 40.19 Cut 0.90 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA ARG 44 - H ARG 46 2.99 6 0.84 1.07 + + *+ + + peak 8270 QD1 LEU 87 - QD1 LEU 373 Upper QE PHE 47 - QD2 LEU 62 3.98 6 0.81 1.03 *+ ++ ++ peak 8115 QD2 LEU 62 - H GLU 67 QD1 ILE 100 - QD TYR 352 Upper H GLU 53 - H GLY 57 3.29 16 0.94 1.02 +++++++* +++++ + ++ peak 8300 H GLU 54 - H GLY 57 QD1 LEU 62 - QG1 VAL 388 Upper HA GLU 54 - HA THR 56 4.31 7 0.79 1.14 +*+ + + + + peak 3841 QB ALA 63 - HG2 GLU 113 Upper H GLN 59 - HB2 LEU 62 3.15 20 1.46 1.77 ++++++++++++++++*+++ peak 8146 QB ALA 61 - QE PHE 392 Upper H LEU 62 - HG LEU 62 3.15 9 0.63 1.48 *+ + ++ ++ ++ peak 884 Upper QD2 LEU 62 - H VAL 88 3.46 14 1.02 1.33 +++ + ++ +++ + +*++ peak 8318 QD1 LEU 73 - H VAL 88 HA GLN 82 - QD1 LEU 84 Upper QD2 LEU 62 - H GLN 91 3.36 20 1.28 1.44 +++++++*++++++++++++ peak 8214 QD2 LEU 62 - H ALA 115 QD2 LEU 62 - HA GLN 359 Upper HA GLN 64 - HE22 GLN 64 4.93 7 0.76 1.06 * + + ++ ++ peak 394 Upper HB2 TRP 72 - HZ3 TRP 72 4.00 10 0.96 2.16 + ++++*+ + + + peak 212 Upper HB3 TRP 72 - HZ3 TRP 72 4.11 19 1.63 2.07 ++++++++ +++*+++++++ peak 214 Upper HD1 TRP 72 - HB3 LEU 73 4.09 7 0.51 1.39 ++ + + + +* peak 224 HD1 TRP 72 - QD2 LEU 86 Upper HE3 TRP 72 - HB3 LEU 73 4.11 7 0.70 1.56 ++ + +*+ + peak 208 Upper HZ2 TRP 72 - HB2 LEU 86 3.34 11 0.94 1.60 +*++ + ++++ + + peak 8215 HH2 TRP 72 - HB2 LEU 86 QD2 LEU 62 - QD PHE 392 Upper HB3 ARG 74 - HA PRO 75 3.52 17 1.08 1.35 +++*+++++ +++ ++ +++ peak 2693 HA PRO 75 - HG LEU 84 Upper HD2 PRO 75 - H ARG 78 4.92 7 0.84 1.03 + + + ++ *+ peak 301 H ARG 78 - HB3 SER 79 Upper HA MET 83 - QD1 LEU 84 3.12 15 1.07 1.48 ++++ + ++ +++*++++ peak 8316 Upper HG LEU 84 - H GLU 85 4.14 9 0.62 1.24 *+ +++ ++ + + peak 3021 Upper H LEU 86 - HB2 LEU 87 3.77 8 0.78 1.32 +* + + + + + + peak 1092 H LEU 86 - HB VAL 88 Upper QD2 LEU 86 - QD1 LEU 87 2.40 6 0.64 1.52 *+ + + ++ peak 3049 Upper H LEU 87 - HA VAL 88 3.93 15 0.97 1.18 +++++ ++++++ + + +* peak 376 Upper H VAL 88 - H GLU 90 3.07 6 0.81 1.07 + * + + ++ peak 8229 QD2 LEU 87 - HG LEU 373 Upper QG1 VAL 88 - H GLN 91 2.93 20 1.12 1.32 ++*+++++++++++++++++ peak 8196 H GLN 91 - QD1 LEU 93 QG1 VAL 77 - QD1 LEU 373 Upper H LEU 89 - H GLU 113 3.20 20 1.51 1.65 ++++++++++++++++++*+ peak 8145 H GLU 113 - H ALA 116 QB ALA 61 - QD PHE 392 Upper H GLN 91 - QD PHE 92 4.79 8 0.80 1.20 ++ + ++ + + * peak 1149 Upper H PHE 92 - HA LEU 93 4.33 19 1.03 1.16 ++++ +++++++++++*+++ peak 428 Upper H PHE 92 - H ALA 95 3.46 20 1.17 1.33 ++++++++*+++++++++++ peak 8280 QD1 LEU 73 - QD2 LEU 387 Upper HA LEU 93 - QB ALA 95 3.72 16 0.95 1.06 + ++++*+ ++++++ ++ + peak 3534 HB2 GLN 101 - H VAL 104 Upper QD2 LEU 93 - H ALA 95 3.48 7 0.77 1.36 + + ++ + + * peak 8280 QD2 LEU 93 - HE21 GLN 101 QD1 LEU 73 - QD2 LEU 387 Upper H LEU 96 - HG3 GLN 101 3.99 11 0.87 1.60 ++++ + +* ++ ++ peak 8266 HB3 PRO 112 - QD2 LEU 362 Upper HG3 GLN 101 - QB ALA 102 4.48 12 0.89 1.63 + + ++*+ ++ ++ ++ peak 4091 Upper HA SER 111 - H GLU 114 3.60 20 1.06 1.33 ++++++++++*+++++++++ peak 8175 QB ALA 95 - QD TYR 352 Upper QB GLU 114 - H ALA 116 3.65 15 0.97 1.16 + +++++ +++++ ++ +* peak 8186 QD2 LEU 73 - QD1 LEU 387 Upper HB3 ASP 120 - H LEU 122 3.60 8 0.89 1.07 + + +*+ + + + peak 1093 HB2 MET 83 - H LEU 86 Upper H GLU 353 - H GLY 357 3.29 10 0.90 0.98 + ++ + + ++*+ + peak 8300 H GLU 354 - H GLY 357 QG1 VAL 88 - QD1 LEU 362 Upper HA GLU 354 - HA THR 356 4.31 9 0.82 1.37 + +++ ++ * + + peak 3841 QB ALA 363 - HG2 GLU 413 Upper H GLN 359 - HB2 LEU 362 3.15 20 1.41 1.65 +++*++++++++++++++++ peak 8146 QE PHE 92 - QB ALA 361 Upper H LEU 362 - HG LEU 362 3.15 14 0.93 1.48 +++++++ ++ + +*++ peak 884 Upper QD2 LEU 362 - H VAL 388 3.46 11 1.03 1.54 *++ + +++ ++ + + peak 8318 QD1 LEU 373 - H VAL 388 HA GLN 382 - QD1 LEU 384 Upper QD2 LEU 362 - H GLN 391 3.36 20 1.35 1.54 +++*++++++++++++++++ peak 8214 QD2 LEU 362 - H ALA 415 HA GLN 59 - QD2 LEU 362 Upper HA GLN 364 - HE22 GLN 364 4.93 6 0.70 1.09 + + +* + + peak 394 Upper HB3 TRP 372 - HZ3 TRP 372 4.11 20 1.76 2.08 ++++++++++++++++*+++ peak 214 Upper HD1 TRP 372 - HB3 LEU 373 4.09 7 0.59 1.29 ++ + + ++* peak 224 HD1 TRP 372 - QD2 LEU 386 Upper HE3 TRP 372 - HB3 LEU 373 4.11 8 0.70 1.93 + *+ ++ + ++ peak 208 Upper HZ2 TRP 372 - HB2 LEU 386 3.34 12 0.94 1.59 + + ++ ++ + *+++ + peak 8215 HH2 TRP 372 - HB2 LEU 386 QD PHE 92 - QD2 LEU 362 Upper HB3 ARG 374 - HA PRO 375 3.52 18 1.16 1.34 +++++ ++++*++++++++ peak 2693 HA PRO 375 - HG LEU 384 Upper HD2 PRO 375 - H ARG 378 4.92 6 0.83 1.13 + + * + + + peak 301 H ARG 378 - HB3 SER 379 Upper HA MET 383 - QD1 LEU 384 3.12 14 1.00 1.30 ++ ++ ++ + ++++++ * peak 8316 Upper QB LEU 384 - QD1 LEU 387 3.12 6 0.38 1.28 + + +* ++ peak 3117 HB2 LEU 386 - QD1 LEU 387 Upper HG LEU 384 - H GLU 385 4.14 11 0.68 1.23 + +++++*++ ++ peak 3021 Upper HG3 GLU 385 - QD1 LEU 386 4.04 7 0.57 1.31 + + * +++ + peak 3057 Upper QD2 LEU 386 - HB2 LEU 387 3.72 6 0.50 1.89 + + + ++ * peak 3052 Upper QD2 LEU 386 - QD1 LEU 387 2.40 6 0.67 1.29 + + * + + + peak 3049 Upper H LEU 387 - HA VAL 388 3.93 11 0.94 1.15 + + +++ *++ ++ + peak 376 Upper QG1 VAL 388 - H GLN 391 2.93 20 1.15 1.32 +++*++++++++++++++++ peak 8196 H GLN 391 - QD1 LEU 393 QD1 LEU 73 - QG1 VAL 377 Upper H LEU 389 - H GLU 413 3.20 20 1.47 1.57 +++++++++++*++++++++ peak 8145 H GLU 413 - H ALA 416 QD PHE 92 - QB ALA 361 Upper H GLN 391 - QD PHE 392 4.79 9 0.83 1.19 + + ++ + * ++ + peak 1149 Upper H PHE 392 - HA LEU 393 4.33 17 1.02 1.19 ++++++* ++ +++++++ + peak 428 Upper H PHE 392 - H ALA 395 3.46 20 1.16 1.58 ++++++*+++++++++++++ peak 8280 QD2 LEU 87 - QD1 LEU 373 Upper HA LEU 393 - QB ALA 395 3.72 15 0.95 1.09 + +++ ++* ++++ ++++ peak 3534 HB2 GLN 401 - H VAL 404 Upper H LEU 396 - HG3 GLN 401 3.99 8 0.73 1.66 +++ *++++ peak 8266 QD2 LEU 62 - HB3 PRO 412 Upper QD1 LEU 396 - HA VAL 404 4.14 6 0.77 1.13 ++ ++ + * peak 8176 QE TYR 52 - QB ALA 395 Upper HG3 GLN 401 - QB ALA 402 4.48 14 0.99 1.52 + ++*+ + ++++++++ peak 4091 Upper HA SER 411 - H GLU 414 3.60 20 1.06 1.23 ++++++++++*+++++++++ peak 8175 QD TYR 52 - QB ALA 395 Upper QB GLU 414 - H ALA 416 3.65 11 0.97 1.16 +++ + ++ +++* + peak 8186 QD1 LEU 87 - QD2 LEU 373 Upper HB3 ASP 420 - H LEU 422 3.60 8 0.90 1.11 + + + *+++ + peak 1093 HB2 MET 383 - H LEU 386 VdW CB PRO 38 - H GLY 39 2.55 7 0.08 0.25 + ++*+ + + VdW HA3 GLY 39 - CD PRO 40 2.60 12 0.19 0.31 * ++ +++++ ++ ++ VdW HB2 PRO 40 - HD1 TRP 72 2.00 11 0.17 0.28 ++++ *+ + + + ++ VdW H ARG 44 - CG ARG 44 2.55 6 0.15 0.40 + +* + ++ VdW CG PHE 47 - C PHE 47 2.90 17 0.22 0.25 +++++ +++++++++ +*+ VdW HZ PHE 47 - HA VAL 88 2.00 7 0.13 0.39 + + ++* + + VdW CG HIS 51 - C HIS 51 2.90 10 0.16 0.25 + + + +* ++++ + VdW CD1 TYR 52 - C TYR 52 3.10 6 0.08 0.27 + + + * ++ VdW HE1 TYR 52 - C GLY 57 2.50 6 0.09 0.33 + + + + +* VdW HE2 TYR 52 - C GLY 57 2.50 10 0.16 0.34 +++ ++ ++++ * VdW CD2 TYR 52 - C TYR 52 3.10 10 0.16 0.33 ++ ++ ++++ *+ VdW H GLU 53 - CG GLU 53 2.55 7 0.17 0.23 + + + ++ + * VdW OG1 THR 56 - CB GLU 60 2.90 9 0.14 0.27 + +++++ ++ * VdW O PRO 58 - HB3 LEU 62 2.30 6 0.10 0.42 +++* + + VdW HG LEU 62 - C LEU 62 2.50 6 0.09 0.33 ++* + + + VdW CD1 LEU 62 - HB2 PRO 112 2.60 8 0.12 0.37 + + +*+ + + + VdW CD1 LEU 62 - O PRO 112 2.90 9 0.15 0.40 +++ ++ + *+ + VdW N GLN 64 - HG2 GLN 64 2.45 6 0.14 0.26 * +++ + + VdW H GLN 64 - CG GLN 64 2.55 16 0.23 0.36 + +++++++++ ++ +*++ VdW HA ARG 66 - SG CYS 69 2.80 10 0.18 0.38 ++ + ++* + + ++ VdW CG GLU 67 - C GLU 67 2.90 12 0.16 0.24 + ++ + +* +++ +++ VdW HB2 CYS 69 - CD1 LEU 87 2.60 6 0.12 0.51 + * + + + + VdW CG TRP 72 - N LEU 73 3.05 7 0.15 0.33 ++ + + * + + VdW CD1 TRP 72 - C TRP 72 3.10 15 0.25 0.47 +++*++++ +++ + + ++ VdW HZ3 TRP 72 - HB3 LEU 87 2.00 9 0.17 0.52 *+ + +++ ++ + VdW CG LEU 73 - O LEU 73 2.90 7 0.10 0.34 + ++ +* ++ VdW O LEU 73 - O ARG 74 2.60 10 0.21 0.57 + ++ ++ ++ + *+ VdW HA ARG 74 - CD PRO 75 2.60 11 0.18 0.30 +* + + ++ ++++ + VdW C ARG 74 - H GLU 76 2.45 14 0.25 0.38 ++++++ * +++++ ++ VdW O SER 79 - HB2 MET 83 2.30 8 0.17 0.38 ++ + +*+ + + VdW O LYS 80 - N LEU 84 2.75 8 0.18 0.45 +++ + *+ + + VdW O LYS 80 - HB2 LEU 84 2.30 6 0.12 0.44 + + +*+ + VdW H GLU 81 - CG GLU 81 2.55 6 0.17 0.28 + + + * + + VdW O GLU 81 - HB3 GLU 85 2.30 10 0.18 0.34 + + + *++++ + + VdW O GLU 81 - CG GLU 85 2.90 6 0.15 0.26 + + *++ + VdW C GLN 82 - HG2 GLU 85 2.50 19 0.30 0.41 ++++++ +++++*+++++++ VdW CB MET 83 - CE MET 83 3.00 10 0.18 0.25 ++ + ++* ++ + + VdW O MET 83 - CG LEU 86 2.90 6 0.13 0.51 + ++ + * + VdW O MET 83 - HG LEU 86 2.30 8 0.19 0.73 + +++* + + + VdW O MET 83 - CD1 LEU 86 2.90 7 0.16 0.69 * + ++ + + + VdW O MET 83 - HD12 LEU 86 2.30 6 0.10 0.45 + +++ * + VdW O MET 83 - CD2 LEU 86 2.90 8 0.16 0.53 + + ++++ +* VdW N LEU 84 - CD1 LEU 84 3.05 7 0.11 0.39 +* ++ ++ + VdW N LEU 84 - CD2 LEU 84 3.05 8 0.14 0.49 +++ * + ++ + VdW HA LEU 84 - CG LEU 87 2.60 7 0.11 0.35 * + +++ + + VdW HA LEU 84 - CD2 LEU 87 2.60 8 0.20 0.73 + +* + ++ + + VdW C LEU 84 - H LEU 86 2.45 6 0.11 0.35 ++ + ++ * VdW O LEU 84 - N VAL 88 2.75 7 0.15 0.31 + + +*++ + VdW O LEU 84 - H VAL 88 1.80 6 0.11 0.27 + + *++ + VdW O GLU 85 - HB3 LEU 89 2.30 6 0.15 0.61 ++ + + +* VdW CD2 LEU 86 - N LEU 87 3.05 6 0.11 0.38 + ++ + + * VdW N LEU 87 - CD1 LEU 87 3.05 6 0.13 0.51 + + + + + * VdW H LEU 87 - CD2 LEU 87 2.55 6 0.12 0.46 + ++* + + VdW CG1 VAL 88 - CB PRO 112 3.20 7 0.13 0.32 + * ++ + ++ VdW O VAL 88 - N GLN 91 2.75 14 0.21 0.34 + +++ +++++++ +*+ VdW O VAL 88 - N PHE 92 2.75 7 0.19 0.39 + * + + + + + VdW O VAL 88 - H PHE 92 1.80 6 0.17 0.34 + * + ++ + VdW CD2 LEU 96 - HD11 ILE 100 2.60 6 0.07 0.25 + *+ + + + VdW O LEU 96 - NE2 GLN 101 2.75 15 0.21 0.27 ++ +*+++ ++ ++ ++++ VdW HG2 PRO 97 - CG2 ILE 100 2.60 9 0.20 0.37 ++ + + *+ + + + VdW HD2 PRO 97 - CG1 ILE 100 2.60 15 0.25 0.38 ++ +++++ ++ *+ ++++ VdW HD2 PRO 97 - HG12 ILE 100 2.00 8 0.18 0.36 ++ + + + + * + VdW O PRO 97 - CB GLN 101 2.90 14 0.24 0.43 ++ ++++* ++ ++ ++ + VdW O PRO 97 - HB2 GLN 101 2.30 12 0.24 0.49 +++* + + ++ ++ ++ VdW N ILE 100 - HG21 ILE 100 2.45 6 0.10 0.30 +* + ++ + VdW CG1 ILE 100 - C ILE 100 2.90 6 0.19 0.22 ++ ++ * + VdW CG1 ILE 100 - N GLN 101 3.05 16 0.24 0.32 +* +++++ ++ ++ +++++ VdW HG13 ILE 100 - N GLN 101 2.45 19 0.29 0.36 *++++++++++++++ ++++ VdW HG13 ILE 100 - H GLN 101 1.95 9 0.18 0.30 ++ + * ++ +++ VdW CD1 ILE 100 - C ILE 100 3.10 16 0.24 0.30 +* ++++++++ ++ ++++ VdW O GLN 101 - HG11 VAL 104 2.30 6 0.11 0.54 + + ++ * + VdW H GLU 114 - CG GLU 114 2.55 11 0.18 0.36 + + ++ +++++ +* VdW HA ALA 115 - CG LEU 118 2.60 8 0.19 0.31 * + ++ + ++ + VdW HA ALA 115 - CD1 LEU 118 2.60 8 0.18 0.29 *+ ++ +++ + VdW H LEU 118 - CG LEU 118 2.55 19 0.29 0.35 ++++++++++++ +++++*+ VdW H LEU 118 - HG LEU 118 1.95 7 0.17 0.26 + + * ++ ++ VdW HA VAL 119 - HG LEU 122 2.00 7 0.14 0.27 ++ +*++ + VdW CB PRO 338 - H GLY 339 2.55 11 0.13 0.26 + +++++ + + +*+ VdW HA3 GLY 339 - CD PRO 340 2.60 14 0.21 0.31 ++ ++ +++++ + + *++ VdW HB2 PRO 340 - HD1 TRP 372 2.00 6 0.14 0.26 + + * ++ + VdW HB2 PHE 347 - CB LEU 368 2.60 8 0.14 0.52 + * ++ + +++ VdW CG PHE 347 - C PHE 347 2.90 13 0.21 0.25 +++ ++ + +++ ++*+ VdW HE1 PHE 347 - HB3 LEU 365 2.00 6 0.10 0.28 + *+ ++ + VdW HZ PHE 347 - HA VAL 388 2.00 7 0.15 0.43 + ++ + ++* VdW HE2 PHE 347 - HB3 LEU 365 2.00 7 0.13 0.36 ++ + ++*+ VdW CG HIS 351 - C HIS 351 2.90 6 0.13 0.25 ++ + ++ * VdW CD1 TYR 352 - C TYR 352 3.10 11 0.16 0.31 + + + ++ + +* +++ VdW HE1 TYR 352 - C GLY 357 2.50 12 0.16 0.31 + + ++*+ + ++ +++ VdW H GLU 353 - CG GLU 353 2.55 6 0.16 0.23 ++ * + + + VdW O PRO 358 - N LEU 362 2.75 7 0.17 0.30 + + + ++ *+ VdW O PRO 358 - HB3 LEU 362 2.30 11 0.18 0.41 ++ *++ + + ++++ VdW O GLN 359 - N ALA 363 2.75 7 0.16 0.28 ++ + + *++ VdW HG LEU 362 - C LEU 362 2.50 8 0.13 0.35 ++ + * + +++ VdW HG LEU 362 - O PRO 412 2.30 7 0.09 0.35 + * ++ + ++ VdW CD1 LEU 362 - HB2 PRO 412 2.60 10 0.16 0.34 +++ + +* + +++ VdW N GLN 364 - HG2 GLN 364 2.45 6 0.15 0.30 + + +* + + VdW H GLN 364 - CG GLN 364 2.55 17 0.27 0.41 +++ +++ ++++*++++++ VdW H GLN 364 - HG2 GLN 364 1.95 7 0.16 0.37 + * ++ + ++ VdW O LEU 365 - SG CYS 369 3.10 6 0.14 0.53 +++ + + * VdW HA ARG 366 - SG CYS 369 2.80 10 0.22 0.57 +++++ * + + + + VdW CG GLU 367 - C GLU 367 2.90 10 0.13 0.24 + + ++*++ + + + VdW CA LEU 368 - CD1 LEU 368 3.00 7 0.12 0.26 ++ ++ + *+ VdW SG CYS 369 - HG LEU 384 2.80 7 0.15 0.47 ++ + +*+ + VdW SG CYS 369 - CG2 VAL 388 3.40 6 0.10 0.35 ++ + + * + VdW CG TRP 372 - N LEU 373 3.05 6 0.16 0.37 + +* ++ + VdW CD1 TRP 372 - C TRP 372 3.10 13 0.22 0.47 + ++ +* +++ +++ + + VdW HZ3 TRP 372 - CB LEU 387 2.60 6 0.15 0.45 + + + ++* VdW HZ3 TRP 372 - HB3 LEU 387 2.00 11 0.24 0.61 +++++ + + + ++ * VdW C LEU 373 - CG ARG 374 3.10 6 0.08 0.24 ++ ++ + * VdW O LEU 373 - O ARG 374 2.60 8 0.15 0.55 + + ++ ++* + VdW HA ARG 374 - CD PRO 375 2.60 18 0.25 0.31 ++ ++++++ ++++++++*+ VdW C ARG 374 - H GLU 376 2.45 17 0.27 0.38 ++++*++++ ++++ ++++ VdW O SER 379 - HB2 MET 383 2.30 12 0.22 0.39 +++ * + +++++++ VdW O LYS 380 - N LEU 384 2.75 8 0.14 0.40 * + + +++ ++ VdW O LYS 380 - HB2 LEU 384 2.30 6 0.15 0.45 + +++ + * VdW H GLU 381 - CG GLU 381 2.55 11 0.18 0.26 ++ + ++ ++ +*++ VdW O GLU 381 - HB3 GLU 385 2.30 11 0.22 0.54 ++ * ++ +++ + ++ VdW C GLN 382 - HG2 GLU 385 2.50 16 0.26 0.38 ++++++++ +++ +*++ + VdW CB MET 383 - CE MET 383 3.00 15 0.22 0.25 +++++ + +++ +++*++ VdW O MET 383 - CD2 LEU 386 2.90 11 0.25 0.72 + + ++ + ++++*+ VdW N LEU 384 - CD1 LEU 384 3.05 9 0.16 0.48 + ++* ++++ + VdW H LEU 384 - CD1 LEU 384 2.55 6 0.11 0.45 + +* + ++ VdW HA LEU 384 - CD2 LEU 387 2.60 12 0.26 0.72 +++++ +*+++ ++ VdW O LEU 384 - HD22 LEU 387 2.30 6 0.13 0.73 + + ++ * + VdW O LEU 384 - HD23 LEU 387 2.30 6 0.14 0.77 + + + + +* VdW O LEU 384 - N VAL 388 2.75 12 0.20 0.35 ++ + + + ++*+ + ++ VdW O LEU 384 - H VAL 388 1.80 8 0.15 0.29 + + ++ ++ + * VdW CD2 LEU 386 - N LEU 387 3.05 7 0.11 0.33 + + *+++ + VdW N LEU 387 - CD1 LEU 387 3.05 9 0.16 0.49 + + ++ + *+ + + VdW H LEU 387 - CD1 LEU 387 2.55 8 0.19 0.54 + + + + ++ * + VdW H LEU 387 - HD23 LEU 387 1.95 6 0.12 0.54 + + * + ++ VdW CD2 LEU 387 - N VAL 388 3.05 7 0.16 0.74 + + + + + + * VdW CG1 VAL 388 - CB PRO 412 3.20 14 0.20 0.29 + ++++ + ++ ++++ *+ VdW O VAL 388 - N GLN 391 2.75 11 0.20 0.30 ++ ++ ++++* ++ VdW O VAL 388 - H PHE 392 1.80 7 0.16 0.32 + + + + *+ + VdW O PHE 392 - HG LEU 396 2.30 6 0.12 0.28 ++ + + * + VdW O LEU 396 - NE2 GLN 401 2.75 13 0.22 0.50 ++++ * ++ ++ ++ + + VdW HG2 PRO 397 - CG2 ILE 400 2.60 12 0.20 0.35 + ++++ +*+ + +++ VdW HD2 PRO 397 - CG1 ILE 400 2.60 13 0.23 0.36 ++++ + + ++ * ++++ VdW HD2 PRO 397 - HG12 ILE 400 2.00 13 0.21 0.39 + ++ + + + ++++*+ + VdW O PRO 397 - CB GLN 401 2.90 12 0.22 0.45 +++ * ++ ++ + +++ VdW O PRO 397 - HB2 GLN 401 2.30 8 0.18 0.47 ++* + +++ + VdW O PRO 397 - CG GLN 401 2.90 6 0.16 0.81 + + + * ++ VdW O PRO 397 - HG3 GLN 401 2.30 6 0.13 0.76 + + + * ++ VdW CG1 ILE 400 - N GLN 401 3.05 16 0.24 0.32 +++++ + +++*++ ++++ VdW HG13 ILE 400 - N GLN 401 2.45 19 0.29 0.39 +++++*+++++++++ ++++ VdW HG13 ILE 400 - H GLN 401 1.95 9 0.18 0.30 +++ +++* + + VdW CD1 ILE 400 - C ILE 400 3.10 13 0.21 0.30 ++++ + ++ *++ +++ VdW O ARG 403 - NE2 GLN 407 2.75 6 0.16 0.26 + + * ++ + VdW H GLU 414 - CG GLU 414 2.55 8 0.16 0.35 ++ + *+ ++ + VdW O GLU 414 - CD2 LEU 418 2.90 6 0.16 0.29 * + + ++ + VdW HA ALA 415 - CG LEU 418 2.60 6 0.15 0.30 ++ * + + + VdW H LEU 418 - CG LEU 418 2.55 19 0.27 0.34 +++++* +++++++++++++ Angle PHI ALA 42 -75.00 -55.00 6 3.58 8.23 + ++ *+ + Angle PSI LEU 45 -52.00 -32.00 17 6.92 11.64 ++ ++* + +++++++++++ Angle PHI ARG 46 -76.00 -56.00 10 5.38 12.94 + ++ * +++ ++ + Angle PSI PHE 47 -49.00 -29.00 11 5.13 12.33 + ++ + ++++*++ Angle PSI PHE 50 120.00 140.00 12 5.35 11.19 + ++ +*+ ++++++ Angle PHI ALA 55 -80.00 -58.00 8 4.02 8.48 +* ++ ++ + + Angle PSI THR 56 -15.00 15.00 8 4.83 11.00 + + ++ * ++ + Angle PHI GLN 59 -77.00 -57.00 15 6.13 9.52 +++ ++++ ++ + + *+++ Angle PSI GLN 59 -46.00 -26.00 8 4.64 8.33 + + + + + + *+ Angle PHI LEU 62 -71.00 -51.00 6 3.63 9.50 + + *+ + + Angle PSI GLN 64 -51.00 -31.00 8 4.03 10.03 ++ + * ++++ Angle PSI ARG 66 -50.00 -30.00 13 6.11 9.97 +++++ ++*+ ++ ++ Angle PHI GLU 67 -79.00 -59.00 6 3.87 9.28 + *+ + + + Angle PSI ARG 70 -51.00 -31.00 10 4.70 12.87 + + +++ ++ * ++ Angle PSI GLN 71 -47.00 -17.00 8 3.78 11.27 + ++ +*+ ++ Angle PHI GLU 76 -78.00 -58.00 10 5.50 14.22 ++ + +* + + +++ Angle PSI SER 79 155.00 175.00 13 8.65 22.70 *++++++ ++ +++ + Angle PHI LYS 80 -69.00 -49.00 10 5.44 20.47 + + +* +++ ++ + Angle PSI GLU 81 -50.00 -30.00 15 8.43 17.42 + +++ +++++*++ +++ Angle PHI GLN 82 -76.00 -56.00 20 15.98 21.19 +++++++++++++++++++* Angle PHI MET 83 -75.00 -55.00 20 19.23 29.59 *+++++++++++++++++++ Angle PSI MET 83 -52.00 -32.00 17 10.49 18.72 ++++ ++ ++++++*++++ Angle PHI LEU 84 -73.00 -53.00 9 7.59 28.38 + + *+ + + + ++ Angle PSI LEU 84 -52.00 -32.00 11 9.38 34.06 + +* +++ +++ ++ Angle PSI GLU 85 -54.00 -34.00 19 16.12 26.83 ++++++++++++++++ +*+ Angle PHI LEU 86 -74.00 -54.00 18 13.32 26.80 +++++++++++ +++++*+ Angle PSI LEU 86 -51.00 -31.00 12 7.32 19.40 +* ++ +++ + ++++ Angle PHI LEU 87 -77.00 -57.00 20 25.20 40.19 +++++++++++++++*++++ Angle PSI LEU 87 -51.00 -31.00 7 3.29 17.08 ++ ++ + +* Angle PSI VAL 88 -55.00 -35.00 15 6.61 17.31 ++ + ++++++++++ * + Angle PSI LEU 89 -57.00 -37.00 13 5.60 10.69 ++ + ++ +++++ *+ + Angle PHI GLU 90 -73.00 -53.00 19 12.23 22.00 +*++++++++++ +++++++ Angle PSI GLU 90 -52.00 -32.00 15 6.05 10.31 ++++++ +++ + + * +++ Angle PHI GLN 91 -74.00 -54.00 20 12.52 18.98 ++++++++++++++++*+++ Angle PSI PRO 97 132.20 154.90 16 5.86 9.52 ++ +++++ ++ *+ +++++ Angle PSI PRO 98 -46.00 -28.00 17 15.60 23.43 ++ ++++++++ ++ *++++ Angle PHI GLU 99 -76.00 -56.00 16 13.23 18.57 ++ +++++ ++ ++ +*+++ Angle PHI ILE 100 -73.00 -53.00 20 18.64 22.52 ++++++++++++++++*+++ Angle PSI GLN 101 -51.00 -31.00 12 5.81 12.06 ++ + +*+ + +++ ++ Angle PSI ALA 102 -51.00 -31.00 6 3.20 6.73 ++ * ++ + Angle PHI ARG 103 -73.00 -53.00 19 8.59 14.24 +++++++++++ +++*++++ Angle PHI GLU 113 -75.00 -55.00 7 4.02 11.45 ++ + ++*+ Angle PHI GLU 114 -74.00 -54.00 7 4.41 12.59 *+ ++ ++ + Angle PSI ALA 115 -49.00 -29.00 18 7.44 9.90 +*++++++++++ ++++ ++ Angle PSI ALA 116 -50.00 -30.00 12 4.87 8.30 ++++ ++ + ++ + +* Angle PHI ALA 117 -74.00 -54.00 11 5.38 10.73 + ++ ++ + *+ + ++ Angle PHI LEU 122 -91.00 -55.00 15 8.54 13.55 +++++++*+++ ++ + + Angle PSI LEU 345 -52.00 -32.00 12 6.99 21.50 ++ ++++ ++ +++ * Angle PHI ARG 346 -76.00 -56.00 13 5.84 12.71 + ++ + +* +++++ ++ Angle PSI PHE 347 -49.00 -29.00 9 4.83 20.04 ++ +++ ++ + * Angle PSI PHE 350 120.00 140.00 6 3.42 8.25 ++++ * + Angle PSI THR 356 -15.00 15.00 12 6.31 15.97 + ++ ++* +++ ++ + Angle PHI GLN 359 -77.00 -57.00 10 6.01 12.34 + ++ +*++ ++ + Angle PSI GLN 359 -46.00 -26.00 7 4.82 13.44 * + + + ++ + Angle PHI LEU 362 -71.00 -51.00 9 4.41 8.95 +*+ + + + +++ Angle PSI GLN 364 -51.00 -31.00 9 4.26 8.69 ++ + *++ + + + Angle PSI ARG 366 -50.00 -30.00 16 8.46 21.39 ++++++++ + + +++++* Angle PSI LEU 368 -52.00 -32.00 7 3.64 11.54 * ++ + +++ Angle PSI ARG 370 -51.00 -31.00 8 4.16 11.62 + *+ + + + ++ Angle PSI GLN 371 -47.00 -17.00 6 3.69 10.23 + + + + +* Angle PHI GLU 376 -78.00 -58.00 8 4.87 17.57 + + +++ + * + Angle PSI SER 379 155.00 175.00 14 7.52 16.85 +++++*+ + ++ ++ + + Angle PHI LYS 380 -69.00 -49.00 11 5.73 14.48 +*++ ++ +++++ Angle PSI LYS 380 -48.00 -28.00 6 3.27 12.58 + + * + ++ Angle PSI GLU 381 -50.00 -30.00 19 11.73 20.12 ++++++++++++++ +++*+ Angle PHI GLN 382 -76.00 -56.00 20 18.40 30.54 +++++*++++++++++++++ Angle PHI MET 383 -75.00 -55.00 20 18.13 28.82 +++++++*++++++++++++ Angle PSI MET 383 -52.00 -32.00 17 9.54 20.86 ++++++* ++++ ++++++ Angle PHI LEU 384 -73.00 -53.00 12 10.97 29.97 + + *++++++ + ++ Angle PSI LEU 384 -52.00 -32.00 13 8.57 21.14 ++++* ++++++ ++ Angle PSI GLU 385 -54.00 -34.00 19 17.42 25.38 ++*+++++++++++++++ + Angle PHI LEU 386 -74.00 -54.00 10 7.04 20.24 ++ + * ++ + ++ + Angle PHI LEU 387 -77.00 -57.00 20 22.72 37.16 +++++++++++++++++*++ Angle PSI VAL 388 -55.00 -35.00 17 8.87 13.00 ++++++++ ++ *++++++ Angle PSI LEU 389 -57.00 -37.00 13 5.79 11.95 +++++ *+ + +++++ Angle PHI GLU 390 -73.00 -53.00 18 10.56 24.25 +++++ *+ +++++++++++ Angle PSI GLU 390 -52.00 -32.00 12 6.27 9.52 ++ +++ *++ ++++ Angle PHI GLN 391 -74.00 -54.00 20 12.66 16.25 ++++++++++++++*+++++ Angle PSI PRO 397 132.20 154.90 13 5.76 8.54 ++++ + + + +++*++ Angle PSI PRO 398 -46.00 -28.00 19 17.96 27.41 +++++++ +++++*++++++ Angle PHI GLU 399 -76.00 -56.00 19 14.24 21.70 +++++++ +++++*++++++ Angle PHI ILE 400 -73.00 -53.00 20 18.60 23.44 +++++++++++++*++++++ Angle PHI GLN 401 -71.00 -51.00 6 3.75 9.86 + + * ++ + Angle PSI GLN 401 -51.00 -31.00 14 5.54 10.53 + + +++* + ++ +++++ Angle PHI ARG 403 -73.00 -53.00 19 8.11 14.13 *++++++++ ++++++++++ Angle PHI GLU 414 -74.00 -54.00 12 4.93 10.05 + + + ++ ++ * +++ + Angle PSI ALA 415 -49.00 -29.00 16 6.52 9.19 ++ ++ +++*++++++ + + Angle PSI ALA 416 -50.00 -30.00 12 4.60 7.14 *+ +++ + ++ + ++ + Angle PHI ALA 417 -74.00 -54.00 11 4.80 10.60 + +++ * + + ++++ Angle PHI LEU 422 -91.00 -55.00 12 6.89 13.36 + ++ * ++ +++ +++ 66 violated distance constraints. 90 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.61 +/- 0.18 A (0.38..1.08 A) Average heavy atom RMSD to mean : 1.12 +/- 0.20 A (0.86..1.69 A)