Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 503.20 19 0.0652 3.14 355 215.1 0.83 97 8.0982 37.98 2 512.65 19 0.0667 2.84 364 216.1 0.63 87 7.6667 30.38 3 538.41 25 0.0699 3.19 343 198.5 0.68 90 7.2383 38.24 4 556.46 23 0.0694 3.07 373 220.1 0.80 93 7.9243 30.90 5 571.76 25 0.0691 3.01 412 234.6 1.03 101 9.0759 39.03 6 580.57 28 0.0704 3.09 387 219.4 0.81 88 9.8486 57.72 7 585.72 22 0.0719 3.14 379 217.2 0.84 95 8.4771 46.30 8 596.46 31 0.0730 3.36 401 218.0 0.80 88 7.4535 42.43 9 640.45 24 0.0732 3.24 465 257.4 0.87 92 8.3204 38.92 10 642.89 26 0.0728 3.09 450 249.9 0.94 9710.6061 52.26 11 643.86 34 0.0741 3.16 433 245.9 0.93 91 8.5551 37.96 12 646.30 32 0.0746 2.92 450 254.0 0.78 94 8.9693 55.27 13 657.66 30 0.0737 3.25 479 253.4 0.87 9911.6471101.37 14 661.67 23 0.0746 3.09 460 255.0 0.77 11610.7518 76.45 15 663.47 33 0.0743 3.16 462 261.9 1.12 93 8.9198 35.47 16 672.81 30 0.0742 3.19 435 247.3 0.86 11311.5723 44.90 17 679.92 33 0.0746 2.78 481 269.0 0.91 10810.8839 78.05 18 694.23 29 0.0749 3.05 462 256.3 0.83 9912.8929 74.58 19 703.34 28 0.0722 2.83 517 299.5 1.23 9210.0977 49.25 20 706.16 27 0.0744 2.88 556 291.7 0.81 10612.7298 63.51 Ave 622.90 27 0.0722 3.07 433 244.0 0.87 97 9.5864 51.55 +/- 61.16 4 0.0027 0.15 55 25.8 0.13 8 1.6900 18.28 Min 503.20 19 0.0652 2.78 343 198.5 0.63 87 7.2383 30.38 Max 706.16 34 0.0749 3.36 556 299.5 1.23 11612.8929101.37 Cut 1.50 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HB3 GLU 41 - HB3 PRO 126 3.28 16 2.60 3.36 +++++*++++++++ ++ peak 3690 HB3 GLU 41 - HB3 PRO 426 HB3 ARG 74 - HB2 PRO 109 HB3 ARG 74 - HB2 PRO 409 HB2 ARG 108 - HB2 PRO 109 HB2 ARG 108 - HB2 PRO 409 Upper QB ARG 46 - QE PHE 47 3.82 13 1.50 1.98 +++* + + + + + ++++ peak 313 QB ARG 46 - QE PHE 347 QE PHE 47 - QB ALA 61 QB ALA 61 - QE PHE 347 QE PHE 47 - HB2 LEU 93 HB2 LEU 93 - QE PHE 347 QE PHE 47 - HB3 ARG 103 HB3 ARG 103 - QE PHE 347 QE PHE 47 - HB3 PRO 112 HB3 PRO 112 - QE PHE 347 Upper H HIS 51 - QE TYR 52 4.20 18 2.18 2.88 ++++++++++ +++++++* peak 57 H HIS 51 - QE TYR 352 QE TYR 52 - H ALA 63 H ALA 63 - QE TYR 352 QE TYR 52 - H ALA 117 H ALA 117 - QE TYR 352 Upper H TYR 52 - QB GLU 54 4.38 6 1.19 2.20 ++* ++ + peak 1500 QB GLU 54 - H TYR 352 H TYR 52 - HB3 PRO 97 HB3 PRO 97 - H TYR 352 HA3 GLY 39 - HA HIS 51 HA HIS 51 - HA3 GLY 339 HA3 GLY 39 - HA PRO 97 HA PRO 97 - HA3 GLY 339 Upper QD TYR 52 - HA ALA 55 3.49 6 1.15 1.88 ++ + *++ peak 2342 HA ALA 55 - QD TYR 352 QD TYR 52 - HA THR 56 HA THR 56 - QD TYR 352 QD TYR 52 - HB THR 56 HB THR 56 - QD TYR 352 QE PHE 47 - HB2 GLN 64 QE PHE 47 - HB2 GLN 364 HB2 GLN 64 - H TRP 72 H TRP 72 - HB2 GLN 364 HB2 GLN 64 - HZ2 TRP 72 HZ2 TRP 72 - HB2 GLN 364 Upper HA GLU 54 - HA THR 56 4.24 20 1.67 1.89 ++++++*+++++++++++++ peak 147 HA GLU 54 - HA THR 356 HA THR 56 - HD3 PRO 58 HD3 PRO 58 - HA THR 356 H ARG 48 - HA GLN 107 HA GLN 107 - H ARG 348 H ARG 48 - HA ARG 108 HA ARG 108 - H ARG 348 Upper H ALA 61 - HA LEU 96 4.27 20 1.79 2.64 ++++++++++++++++*+++ peak 955 H ALA 61 - HA LEU 396 H GLY 94 - HA LEU 96 H GLY 94 - HA LEU 396 HA LEU 96 - H ALA 117 H ALA 117 - HA LEU 396 H GLU 67 - HB3 LEU 73 HB3 LEU 73 - H GLU 367 H GLU 67 - QG1 VAL 119 QG1 VAL 119 - H GLU 367 Upper HB3 LEU 62 - HD2 PRO 112 4.60 12 1.58 2.25 + + +++ + +*+ + + + peak 325 HB3 LEU 62 - HD2 PRO 412 HB3 LEU 65 - HD2 PRO 112 HB3 LEU 65 - HD2 PRO 412 H PHE 50 - H SER 79 H PHE 50 - H SER 379 HE22 GLN 59 - H SER 79 HE22 GLN 59 - H SER 379 H SER 79 - HE22 GLN 107 HE22 GLN 107 - H SER 379 Upper QB ARG 66 - H SER 79 3.63 20 2.58 2.87 *+++++++++++++++++++ peak 1033 QB ARG 66 - H SER 379 H SER 79 - HB2 LYS 80 HB2 LYS 80 - H SER 379 Upper HB3 TRP 72 - HZ3 TRP 72 4.11 15 1.71 2.31 + +++ +++*+ ++++++ peak 214 HB3 TRP 72 - HZ3 TRP 372 Upper QD PHE 92 - HG2 PRO 97 4.82 17 1.59 1.87 ++++++++++*++++ + + peak 3431 QD PHE 92 - HG2 PRO 397 H LEU 96 - HG2 PRO 97 H LEU 96 - HG2 PRO 397 Upper HA3 GLY 110 - HB3 SER 111 3.88 11 1.42 2.02 + ++++ ++* + + + peak 3722 HA3 GLY 110 - HB3 SER 411 Upper HB3 GLU 341 - HB3 PRO 426 3.28 16 2.58 3.20 + ++ +++++++*+++ ++ peak 3690 HB3 PRO 126 - HB3 GLU 341 HB3 ARG 374 - HB2 PRO 409 HB2 PRO 109 - HB3 ARG 374 HB2 ARG 408 - HB2 PRO 409 HB2 PRO 109 - HB2 ARG 408 Upper QB ARG 346 - QE PHE 347 3.82 11 1.48 1.96 *++++++ + + + + peak 313 QE PHE 47 - QB ARG 346 QE PHE 347 - QB ALA 361 QE PHE 47 - QB ALA 361 QE PHE 347 - HB2 LEU 393 QE PHE 47 - HB2 LEU 393 QE PHE 347 - HB3 ARG 403 QE PHE 47 - HB3 ARG 403 QE PHE 347 - HB3 PRO 412 QE PHE 47 - HB3 PRO 412 Upper QE PHE 347 - HA ARG 374 4.03 6 1.14 1.96 + + ++ + * peak 2047 HA ARG 74 - QE PHE 347 H GLU 367 - HA ARG 374 HA ARG 74 - H GLU 367 H TRP 372 - HA ARG 374 HA ARG 74 - H TRP 372 HZ2 TRP 372 - HA ARG 374 HA ARG 74 - HZ2 TRP 372 HA ARG 374 - H ILE 400 HA ARG 74 - H ILE 400 HA ARG 374 - H ARG 403 HA ARG 74 - H ARG 403 HB2 HIS 351 - QG GLU 354 HB2 HIS 51 - QG GLU 354 HB2 HIS 51 - HG2 PRO 358 HB2 HIS 351 - HB2 GLN 364 HB2 HIS 51 - HB2 GLN 364 HB2 HIS 351 - HG2 PRO 397 HB2 HIS 51 - HG2 PRO 397 Upper H HIS 351 - QE TYR 352 4.20 20 2.17 2.72 ++++++++++++++*+++++ peak 57 QE TYR 52 - H HIS 351 QE TYR 352 - H ALA 363 QE TYR 52 - H ALA 363 QE TYR 352 - H ALA 417 QE TYR 52 - H ALA 417 Upper H TYR 352 - QB GLU 354 4.38 8 1.48 2.50 + + ++ * ++ + peak 1500 H TYR 52 - QB GLU 354 H TYR 352 - HB3 PRO 397 H TYR 52 - HB3 PRO 397 HA3 GLY 339 - HA HIS 351 HA3 GLY 39 - HA HIS 351 HA3 GLY 339 - HA PRO 397 HA3 GLY 39 - HA PRO 397 Upper QD TYR 352 - HA ALA 355 3.49 6 1.24 2.00 + + * + ++ peak 2342 QD TYR 52 - HA ALA 355 QD TYR 352 - HA THR 356 QD TYR 52 - HA THR 356 QD TYR 352 - HB THR 356 QD TYR 52 - HB THR 356 QE PHE 347 - HB2 GLN 364 HB2 GLN 64 - QE PHE 347 HB2 GLN 364 - H TRP 372 HB2 GLN 64 - H TRP 372 HB2 GLN 364 - HZ2 TRP 372 HB2 GLN 64 - HZ2 TRP 372 Upper HA GLU 354 - HA THR 356 4.24 19 1.56 1.78 *+++++++ +++++++++++ peak 147 HA THR 56 - HA GLU 354 HA THR 356 - HD3 PRO 358 HA THR 56 - HD3 PRO 358 H ARG 348 - HA GLN 407 H ARG 48 - HA GLN 407 H ARG 348 - HA ARG 408 H ARG 48 - HA ARG 408 Upper H ALA 361 - HA LEU 396 4.27 20 1.78 2.11 ++++++++++++++++++*+ peak 955 HA LEU 96 - H ALA 361 H GLY 394 - HA LEU 396 HA LEU 96 - H GLY 394 HA LEU 396 - H ALA 417 HA LEU 96 - H ALA 417 H GLU 367 - HB3 LEU 373 H GLU 67 - HB3 LEU 373 H GLU 367 - QG1 VAL 419 H GLU 67 - QG1 VAL 419 Upper HB3 LEU 362 - HD2 PRO 412 4.60 9 1.40 2.25 ++ + + ++ +*+ peak 325 HD2 PRO 112 - HB3 LEU 362 HB3 LEU 365 - HD2 PRO 412 HD2 PRO 112 - HB3 LEU 365 H PHE 350 - H SER 379 H SER 79 - H PHE 350 HE22 GLN 359 - H SER 379 H SER 79 - HE22 GLN 359 H SER 379 - HE22 GLN 407 H SER 79 - HE22 GLN 407 Upper QB ARG 366 - H SER 379 3.63 17 2.31 2.81 *+++++++++++ +++ ++ peak 1033 H SER 79 - QB ARG 366 H SER 379 - HB2 LYS 380 H SER 79 - HB2 LYS 380 Upper H ARG 370 - HG2 PRO 409 4.01 6 1.26 2.37 + + + * ++ peak 2167 HG2 PRO 109 - H ARG 370 HG2 PRO 109 - H LEU 373 HG3 PRO 397 - H VAL 404 HG3 PRO 398 - H VAL 404 H VAL 404 - HG2 PRO 409 HG3 PRO 97 - H VAL 404 HG3 PRO 98 - H VAL 404 HG2 PRO 109 - H VAL 404 H GLU 353 - HG3 PRO 358 HG3 PRO 58 - H GLU 353 H GLU 354 - HG3 PRO 358 HG3 PRO 58 - H GLU 354 Upper HB3 TRP 372 - HZ3 TRP 372 4.11 14 1.77 2.31 ++ + ++++* ++++++ peak 214 HZ3 TRP 72 - HB3 TRP 372 Upper QD PHE 392 - HG2 PRO 397 4.82 18 1.57 1.91 ++++++++++ *++++ +++ peak 3431 HG2 PRO 97 - QD PHE 392 H LEU 396 - HG2 PRO 397 HG2 PRO 97 - H LEU 396 Upper HA3 GLY 410 - HB3 SER 411 3.88 10 1.44 2.03 ++ +* + + + + + + peak 3722 HB3 SER 111 - HA3 GLY 410 VdW HA2 GLY 39 - CD PRO 40 2.60 7 0.10 0.30 + + +++ * + VdW CD1 LEU 45 - C LEU 45 3.10 9 0.15 0.43 + + +++ + * ++ VdW CG PHE 47 - C PHE 47 2.90 10 0.17 0.25 + +*++ +++ + + VdW CZ PHE 47 - CB GLN 91 3.20 7 0.15 0.38 ++ ++ + * + VdW CZ PHE 47 - HB2 GLN 91 2.60 6 0.13 0.45 *+ ++ + + VdW HZ PHE 47 - O LEU 87 2.30 7 0.17 0.63 + *++ + ++ VdW CD2 PHE 47 - C PHE 47 3.10 8 0.11 0.33 +* + + + ++ + VdW CG HIS 51 - C HIS 51 2.90 6 0.13 0.25 * + + + ++ VdW HD1 TYR 52 - C TYR 52 2.50 6 0.13 0.53 + ++ + + * VdW HE1 TYR 52 - HA PRO 58 2.00 6 0.10 0.43 ++ * + ++ VdW CD2 TYR 52 - C TYR 52 3.10 9 0.17 0.55 +*+ + ++ +++ VdW HD2 TYR 52 - C TYR 52 2.50 7 0.14 0.61 +*+ + ++ + VdW OH TYR 52 - N PRO 58 2.75 7 0.13 0.35 ++ ++ + + * VdW OH TYR 52 - HD3 PRO 58 2.30 7 0.15 0.44 + + *++ + + VdW O GLU 53 - N THR 56 2.75 12 0.24 0.43 ++ ++ ++ + +++ *+ VdW CG2 THR 56 - C THR 56 2.90 13 0.22 0.31 ++ ++++ +++ + * ++ VdW O THR 56 - HB3 GLU 60 2.30 12 0.22 0.50 ++++ + ++++ + * + VdW HB2 PRO 58 - HA ALA 116 2.00 12 0.20 0.37 *++++++++ + + + VdW O PRO 58 - N LEU 62 2.75 9 0.20 0.58 ++ + + + ++* + VdW O PRO 58 - H LEU 62 1.80 7 0.14 0.46 ++ + ++* + VdW H GLN 59 - CG GLN 59 2.55 6 0.12 0.40 ++ + ++ * VdW O GLU 60 - HG2 GLN 64 2.30 13 0.27 0.66 ++++ + + ++ ++* + + VdW O ALA 61 - HG3 GLN 64 2.30 8 0.15 0.42 + ++ + ++ *+ VdW CD1 LEU 62 - CB PRO 112 3.20 6 0.10 0.47 + * +++ + VdW N GLN 64 - HG2 GLN 64 2.45 13 0.22 0.35 + ++ + ++++ +++*+ VdW H GLN 64 - CG GLN 64 2.55 16 0.25 0.41 + ++ ++++ *++++++++ VdW H GLN 64 - HG2 GLN 64 1.95 15 0.27 0.50 + *+ ++++ +++ + ++++ VdW N LEU 65 - CD1 LEU 65 3.05 6 0.15 0.58 + + + ++ * VdW CG GLU 67 - C GLU 67 2.90 8 0.15 0.24 +++ * + + ++ VdW CA LEU 68 - CD1 LEU 68 3.00 8 0.10 0.27 ++++ * + + + VdW O CYS 69 - N TRP 72 2.75 8 0.15 0.39 + + *+ + + ++ VdW O CYS 69 - CD1 TRP 72 2.90 9 0.25 0.80 + + *+ +++ + + VdW C ARG 70 - H TRP 72 2.45 6 0.15 0.41 + + *+ ++ VdW CG TRP 72 - C TRP 72 2.90 9 0.12 0.25 +++ + ++ + *+ VdW CD1 TRP 72 - C TRP 72 3.10 9 0.23 0.70 +*+ + ++ + ++ VdW HD1 TRP 72 - O TRP 72 2.30 7 0.15 0.60 *+ ++ + ++ VdW CH2 TRP 72 - CD2 LEU 73 3.20 6 0.09 0.44 + + *+ + + VdW N ARG 74 - CD PRO 75 3.05 6 0.18 0.80 + * ++ + + VdW HA ARG 74 - CD PRO 75 2.60 8 0.13 0.28 + + + + *+ + + VdW C ARG 74 - H GLU 76 2.45 6 0.13 0.34 +++* + + VdW CG GLU 76 - C GLU 76 2.90 7 0.12 0.24 ++ *++ + + VdW CB ARG 78 - H SER 79 2.55 13 0.27 0.40 +++++ + *++ ++++ VdW O LYS 80 - HB2 LEU 84 2.30 6 0.11 0.39 + + + * + + VdW O LYS 80 - CG LEU 84 2.90 6 0.12 0.55 + *+ + ++ VdW O LYS 80 - HG LEU 84 2.30 6 0.14 0.67 + ++ * ++ VdW HB2 MET 83 - CE MET 83 2.60 6 0.13 0.48 + * + + ++ VdW O MET 83 - N LEU 86 2.75 9 0.15 0.38 + + +++ *+ + + VdW O MET 83 - H LEU 86 1.80 6 0.11 0.39 ++ + *+ + VdW O MET 83 - CD1 LEU 86 2.90 9 0.17 0.56 +* + + ++ + + + VdW CA LEU 84 - CD2 LEU 87 3.20 6 0.10 0.42 + + +* + + VdW HA LEU 84 - CD2 LEU 87 2.60 6 0.18 0.67 + * ++ + + VdW C LEU 84 - N LEU 86 2.95 6 0.13 0.44 ++ + + *+ VdW C LEU 84 - H LEU 86 2.45 8 0.15 0.69 ++ ++ ++ *+ VdW O LEU 84 - N VAL 88 2.75 8 0.16 0.44 + * ++ ++ + + VdW N LEU 87 - CD1 LEU 87 3.05 7 0.13 0.55 + + + +*++ VdW N LEU 87 - CD2 LEU 87 3.05 6 0.13 0.44 * + + + + + VdW H LEU 87 - CD2 LEU 87 2.55 6 0.15 0.50 + * + + ++ VdW O LEU 87 - N GLN 91 2.75 10 0.18 0.42 *+ ++ +++ ++ + VdW CG1 VAL 88 - HB3 PRO 112 2.60 7 0.14 0.46 + + + + + * + VdW O VAL 88 - N PHE 92 2.75 12 0.23 0.46 ++ + + + + + *+ +++ VdW O VAL 88 - H PHE 92 1.80 9 0.14 0.38 ++ + + + + + *+ VdW HA LEU 96 - CD1 LEU 96 2.60 7 0.09 0.30 + * + ++ + + VdW HA LEU 96 - CD PRO 97 2.60 13 0.19 0.29 +++++ +++*+ + + + VdW HB3 LEU 96 - HG2 GLN 101 2.00 11 0.21 0.51 ++++ ++++ + * + VdW C LEU 96 - HE21 GLN 101 2.45 6 0.14 0.34 + + + + * + VdW O LEU 96 - NE2 GLN 101 2.75 13 0.25 0.67 + +++++ ++ +++* + VdW O LEU 96 - HE21 GLN 101 1.80 6 0.12 0.43 + + + +* + VdW CG PRO 97 - CG1 ILE 100 3.20 6 0.14 0.41 + + ++ + * VdW CG PRO 97 - HG12 ILE 100 2.60 6 0.11 0.34 + + + + + * VdW HG2 PRO 97 - CB ILE 100 2.60 9 0.17 0.39 ++++ ++*+ + VdW HG2 PRO 97 - HB ILE 100 2.00 7 0.18 0.53 + *++ ++ + VdW HG2 PRO 97 - CG1 ILE 100 2.60 12 0.27 0.76 + +++ + +++++* + VdW HG2 PRO 97 - HG12 ILE 100 2.00 9 0.18 0.67 ++ ++ + ++ * + VdW O PRO 97 - CG GLN 101 2.90 14 0.33 0.83 ++++ +*+++++ + + + VdW O PRO 97 - HG3 GLN 101 2.30 10 0.23 0.87 ++ +* ++++ + + VdW O ILE 100 - C GLN 101 2.80 8 0.19 0.39 ++ + + + +*+ VdW O ILE 100 - N ARG 103 2.75 15 0.30 0.74 ++++++ +++++ + +*+ VdW O ILE 100 - H ARG 103 1.80 8 0.18 0.50 ++ + ++ +*+ VdW H VAL 104 - CG1 VAL 104 2.55 10 0.19 0.44 + + ++ ++ + *+ + VdW CG2 VAL 104 - C VAL 104 2.90 8 0.17 0.33 + + ++ ++ + * VdW O GLN 107 - CB ARG 108 2.90 9 0.16 0.58 *+++ + + +++ VdW N ARG 108 - CD PRO 109 3.05 9 0.22 0.75 ++ + + + ++* + VdW HG2 PRO 109 - H GLY 110 1.95 9 0.14 0.28 + +++ ++* + + VdW CB SER 111 - CD PRO 112 3.20 10 0.20 0.69 +++ +++ + * ++ VdW CB SER 111 - HD2 PRO 112 2.60 10 0.25 0.66 ++++ +++ + *+ VdW HB3 SER 111 - HD2 PRO 112 2.00 6 0.13 0.62 +++ + *+ VdW O GLU 114 - CD2 LEU 118 2.90 9 0.18 0.69 +++++ + + * + VdW HA ALA 115 - CG LEU 118 2.60 6 0.11 0.65 + + + +* + VdW O ALA 115 - HG LEU 118 2.30 8 0.17 0.49 + ++*+++ + VdW H LEU 118 - CG LEU 118 2.55 13 0.24 0.35 +*++ +++++ ++ ++ VdW H LEU 118 - HG LEU 118 1.95 6 0.15 0.31 ++ *+ ++ VdW HA2 GLY 339 - CD PRO 340 2.60 11 0.16 0.30 * + + ++ +++++ + VdW CD1 LEU 345 - C LEU 345 3.10 7 0.15 0.42 + + ++* ++ VdW CG PHE 347 - C PHE 347 2.90 7 0.12 0.25 + + + + ++ * VdW CZ PHE 347 - HB2 LEU 387 2.60 7 0.13 0.56 * + + ++++ VdW CZ PHE 347 - CB GLN 391 3.20 10 0.16 0.40 + + + ++* ++++ VdW HZ PHE 347 - C LEU 387 2.50 8 0.19 0.51 ++ * + + + ++ VdW CD1 TYR 352 - C TYR 352 3.10 7 0.10 0.42 + + * + + + + VdW HD1 TYR 352 - C TYR 352 2.50 6 0.11 0.64 + + * + + + VdW HE1 TYR 352 - HA PRO 358 2.00 7 0.13 0.50 + +++*+ + VdW CD2 TYR 352 - C TYR 352 3.10 8 0.15 0.46 + + +++++ * VdW HD2 TYR 352 - C TYR 352 2.50 6 0.14 0.52 + +++* + VdW O GLU 353 - N THR 356 2.75 15 0.21 0.29 * ++ +++ ++++ ++ +++ VdW CG2 THR 356 - C THR 356 2.90 12 0.20 0.31 ++ ++ * +++ + +++ VdW O THR 356 - HB3 GLU 360 2.30 16 0.28 0.62 ++++ +++++++ +++*+ VdW HB2 PRO 358 - HA ALA 416 2.00 10 0.23 0.60 ++++* + + ++ + VdW O PRO 358 - N LEU 362 2.75 11 0.19 0.57 + ++++ *+ + + ++ VdW O PRO 358 - H LEU 362 1.80 6 0.11 0.36 + + *+ + + VdW HG3 GLU 360 - C GLU 360 2.50 6 0.11 0.35 + + + ++ * VdW O GLU 360 - CG GLN 364 2.90 11 0.16 0.39 ++ +++* + + +++ VdW O GLU 360 - HG2 GLN 364 2.30 16 0.29 0.47 ++++++*+++ ++ + +++ VdW N GLN 364 - HG2 GLN 364 2.45 18 0.27 0.36 ++++ ++*+++ ++++++++ VdW H GLN 364 - CG GLN 364 2.55 15 0.24 0.36 +*+ +++ ++ ++ +++++ VdW H GLN 364 - HG2 GLN 364 1.95 16 0.30 0.53 ++++++ ++++*+++++ VdW H LEU 365 - CG LEU 365 2.55 7 0.11 0.34 ++ + *+ ++ VdW H LEU 365 - HG LEU 365 1.95 9 0.18 0.53 *+ + ++ ++ ++ VdW O LEU 365 - N CYS 369 2.75 6 0.09 0.39 * + + +++ VdW O LEU 365 - SG CYS 369 3.10 7 0.15 0.50 ++ + * ++ + VdW HA ARG 366 - SG CYS 369 2.80 6 0.11 0.39 + * + + + + VdW O ARG 366 - HB3 ARG 370 2.30 6 0.12 0.44 * + + + + + VdW HA LEU 368 - CD1 LEU 368 2.60 6 0.09 0.36 ++ ++ +* VdW SG CYS 369 - N ARG 370 3.25 7 0.16 0.56 + + * ++ + + VdW O CYS 369 - CD1 TRP 372 2.90 9 0.23 0.70 + + * ++ ++ + + VdW CG ARG 370 - C ARG 370 2.90 6 0.08 0.24 * + ++ + + VdW HG2 ARG 370 - C ARG 370 2.50 6 0.10 0.47 + ++ + * + VdW C ARG 370 - H TRP 372 2.45 9 0.17 0.37 + + ++* + + + + VdW CG TRP 372 - C TRP 372 2.90 6 0.10 0.25 * + ++ ++ VdW CD1 TRP 372 - C TRP 372 3.10 9 0.24 0.68 + + + * ++ + ++ VdW HD1 TRP 372 - C TRP 372 2.50 7 0.17 0.67 + + + * + + + VdW HD1 TRP 372 - O TRP 372 2.30 8 0.20 0.84 + + + * + + ++ VdW HZ2 TRP 372 - CD1 LEU 387 2.60 7 0.13 0.52 + +* ++ ++ VdW CD1 LEU 373 - CD2 LEU 387 3.20 6 0.10 0.39 +* + ++ + VdW HA ARG 374 - CD PRO 375 2.60 6 0.11 0.30 + + *+++ VdW CB ARG 378 - H SER 379 2.55 11 0.21 0.40 +*+ + ++++ ++ + VdW O SER 379 - C LYS 380 2.80 7 0.12 0.35 + ++++ * + VdW C MET 383 - N GLU 385 2.95 7 0.12 0.38 + + *+++ + VdW O MET 383 - C LEU 384 2.80 6 0.13 0.38 + + * ++ + VdW O MET 383 - N GLU 385 2.75 7 0.17 0.67 + + + *+++ VdW O MET 383 - N LEU 386 2.75 8 0.16 0.42 + ++ + ++ * + VdW O MET 383 - H LEU 386 1.80 7 0.14 0.40 + + + ++ * + VdW O MET 383 - CG LEU 386 2.90 6 0.12 0.53 + * + + ++ VdW O MET 383 - HG LEU 386 2.30 6 0.17 0.76 + * + + ++ VdW O MET 383 - CD1 LEU 386 2.90 9 0.18 0.58 * ++ + ++ + ++ VdW N LEU 384 - CD1 LEU 384 3.05 9 0.17 0.60 + *+ ++ +++ + VdW H LEU 384 - CG LEU 384 2.55 6 0.09 0.31 + * + + + + VdW H LEU 384 - CD1 LEU 384 2.55 6 0.14 0.58 * + + ++ + VdW C LEU 384 - H LEU 386 2.45 6 0.12 0.40 * +++ + + VdW O GLU 385 - HB3 LEU 389 2.30 7 0.11 0.44 +++ + *+ + VdW N LEU 387 - CD2 LEU 387 3.05 7 0.12 0.39 +++ + * ++ VdW CD2 LEU 387 - H VAL 388 2.55 7 0.10 0.44 + + * + + + + VdW O LEU 387 - N GLN 391 2.75 8 0.15 0.50 *+ ++ + + ++ VdW CG2 VAL 388 - HB3 PRO 412 2.60 7 0.12 0.38 ++* + + + + VdW O VAL 388 - N PHE 392 2.75 11 0.21 0.47 + ++* ++ + +++ + VdW O LEU 393 - NE2 GLN 401 2.75 6 0.13 0.54 ++ * ++ + VdW HA LEU 396 - CD PRO 397 2.60 11 0.16 0.30 + +*+ + + + +++ + VdW HB3 LEU 396 - HG2 GLN 401 2.00 8 0.16 0.51 + * + + ++ + + VdW CD1 LEU 396 - HD2 PRO 397 2.60 6 0.12 0.62 + + * + + + VdW C LEU 396 - HE21 GLN 401 2.45 6 0.12 0.33 + + + *++ VdW O LEU 396 - NE2 GLN 401 2.75 14 0.24 0.53 +++*++ ++ +++++ + VdW O LEU 396 - HE21 GLN 401 1.80 6 0.09 0.33 ++ + *+ + VdW CG PRO 397 - HG12 ILE 400 2.60 7 0.11 0.38 + *++ ++ + VdW HG2 PRO 397 - CG1 ILE 400 2.60 11 0.18 0.53 + + +*+ +++++ + VdW HG2 PRO 397 - HG12 ILE 400 2.00 7 0.15 0.53 + +*+ ++ + VdW HD2 PRO 397 - HB ILE 400 2.00 6 0.11 0.49 + *+ ++ + VdW O PRO 397 - CB GLN 401 2.90 6 0.11 0.46 ++* + + + VdW O PRO 397 - CG GLN 401 2.90 15 0.40 0.83 * +++++++ ++++ +++ VdW O PRO 397 - HG3 GLN 401 2.30 8 0.26 0.84 + ++ + * + ++ VdW O ILE 400 - C GLN 401 2.80 6 0.20 0.48 + + *+++ VdW O ILE 400 - N ARG 403 2.75 15 0.29 0.63 + ++++++ +++++*+ + VdW O ILE 400 - H ARG 403 1.80 7 0.16 0.61 + + ++ + * + VdW CG2 VAL 404 - C VAL 404 2.90 6 0.11 0.33 + + +* + + VdW O VAL 404 - N GLN 407 2.75 6 0.12 0.60 + + + * ++ VdW CB GLN 407 - H ARG 408 2.55 6 0.12 0.40 + ++ + * + VdW O GLN 407 - CB ARG 408 2.90 7 0.15 0.46 ++ + + +* + VdW N ARG 408 - CD PRO 409 3.05 12 0.31 0.80 + +++ +++++ * + + VdW N ARG 408 - HD2 PRO 409 2.45 6 0.16 0.67 + ++ + * + VdW CB SER 411 - CD PRO 412 3.20 8 0.26 0.88 + ++ + *+ + + VdW CB SER 411 - HD2 PRO 412 2.60 12 0.33 0.90 +++++ + + *+ + ++ VdW HB3 SER 411 - HD2 PRO 412 2.00 6 0.19 0.73 + + ++ * + VdW O SER 411 - CB ALA 415 2.90 7 0.16 0.56 ++ + ++ + * VdW O GLU 414 - CD2 LEU 418 2.90 7 0.16 0.63 ++ + *+ + + VdW O ALA 415 - HG LEU 418 2.30 12 0.23 0.53 + +++ + + *++++ + VdW H LEU 418 - CG LEU 418 2.55 14 0.22 0.35 +*+++ + + +++++ + + VdW H LEU 418 - HG LEU 418 1.95 6 0.14 0.36 + + +*+ + Angle PSI PRO 40 -35.00 -19.00 11 5.60 15.63 +++++ + *+++ + Angle PHI GLU 41 -75.00 -55.00 7 4.43 11.41 ++ +++ *+ Angle PHI ALA 42 -75.00 -55.00 7 6.69 22.35 +*+ + ++ + Angle PHI ALA 43 -78.00 -58.00 11 5.38 14.22 +*+ ++ +++ +++ Angle PSI ALA 43 -49.00 -29.00 6 4.02 14.20 * +++ ++ Angle PSI ARG 44 -54.00 -34.00 8 5.18 17.11 + ++ + + +* + Angle PHI LEU 45 -72.00 -52.00 7 5.05 16.98 + + * +++ + Angle PSI PHE 47 -49.00 -29.00 12 7.68 19.27 + + ++++ +*+ ++ + Angle PSI CYS 49 -51.00 -5.00 8 4.76 12.05 ++ ++ + + * + Angle PSI PHE 50 120.00 140.00 11 5.65 14.01 ++ + ++ ++* + + + Angle PSI TYR 52 120.00 140.00 7 4.42 17.14 +++ +* + + Angle PSI ALA 55 -50.00 -30.00 10 6.48 19.46 ++++++ + ++* Angle PSI THR 56 -15.00 15.00 11 7.37 27.99 ++++++* + + ++ Angle PSI PRO 58 -41.00 -31.00 18 12.85 29.00 +++ ++*+++++++++++ + Angle PHI GLN 59 -77.00 -57.00 9 5.42 14.80 + + ++ * + ++ + Angle PSI GLN 59 -46.00 -26.00 10 5.21 15.51 +++ *++++ ++ Angle PHI LEU 62 -71.00 -51.00 12 6.35 17.48 ++ +++ + *+ +++ + Angle PSI LEU 62 -53.00 -33.00 7 4.99 30.99 + ++ +* ++ Angle PSI ALA 63 -48.00 -28.00 7 3.84 21.41 + + * ++++ Angle PHI GLN 64 -78.00 -58.00 8 5.60 17.47 + + +* ++ + + Angle PHI LEU 65 -71.00 -51.00 11 6.43 17.20 ++++ + + + * + ++ Angle PSI LEU 65 -52.00 -32.00 11 5.98 16.49 + ++ +++++ * ++ Angle PHI ARG 66 -76.00 -56.00 9 5.27 20.06 ++ + +* + ++ + Angle PSI ARG 66 -50.00 -30.00 8 6.78 23.09 + ++ + + + +* Angle PSI GLU 67 -50.00 -30.00 10 6.52 19.51 *+ + ++ + + ++ + Angle PHI LEU 68 -74.00 -54.00 6 5.91 30.44 + + + + * + Angle PSI LEU 68 -52.00 -32.00 9 6.07 22.35 ++++ + +*+ + Angle PHI CYS 69 -76.00 -56.00 10 6.54 21.83 ++ +++ ++ *++ Angle PSI CYS 69 -50.00 -30.00 8 7.70 41.30 + +++ ++ * + Angle PHI ARG 70 -73.00 -53.00 6 4.73 16.41 ++ * + ++ Angle PSI GLN 71 -47.00 -17.00 13 8.10 23.28 + ++++++ ++ *+ + + Angle PHI GLU 76 -78.00 -58.00 10 6.97 36.65 + + ++ ++ + + * + Angle PSI GLU 76 -40.00 -6.00 7 7.15 47.88 + + + ++ + * Angle PHI SER 79 -113.00 -71.00 13 10.79 21.35 +++++ ++ + ++++* Angle PSI SER 79 155.00 175.00 14 13.90 49.98 ++ + +++++ + ++*++ Angle PHI LYS 80 -69.00 -49.00 11 7.36 34.91 + ++ +*+ ++++ + Angle PSI LYS 80 -48.00 -28.00 9 7.33 34.61 + + ++ + ++ * + Angle PHI GLU 81 -73.00 -53.00 9 9.50 52.26 + + ++ *++ ++ Angle PSI GLU 81 -50.00 -30.00 12 9.25 35.22 +++ + ++ ++ +*+ + Angle PHI GLN 82 -76.00 -56.00 13 9.50 39.14 + ++++ +++ ++* ++ Angle PHI MET 83 -75.00 -55.00 17 17.73 35.77 ++++++ +++ ++++*++ + Angle PSI MET 83 -52.00 -32.00 13 10.84 26.26 +* + + + ++++++ ++ Angle PHI LEU 84 -73.00 -53.00 13 11.96 41.59 ++ ++ ++ + ++ +* ++ Angle PHI GLU 85 -75.00 -55.00 9 5.27 15.70 ++++ + + +*+ Angle PSI GLU 85 -54.00 -34.00 17 14.04 34.22 +++ +++++++++ +*+++ Angle PHI LEU 86 -74.00 -54.00 9 9.26 43.57 + + +++* +++ Angle PHI LEU 87 -77.00 -57.00 19 25.48 39.03 ++++*++++ ++++++++++ Angle PSI LEU 87 -51.00 -31.00 8 5.53 30.00 + + ++ *++ + Angle PHI VAL 88 -78.00 -58.00 11 8.76 49.35 +++ + *++++ ++ Angle PSI VAL 88 -55.00 -35.00 13 8.74 25.08 ++++ ++ +++* +++ Angle PHI LEU 89 -70.00 -50.00 7 5.39 16.32 + + *+ + + + Angle PSI LEU 89 -57.00 -37.00 7 3.93 15.30 + ++* + ++ Angle PHI GLU 90 -73.00 -53.00 7 4.89 32.32 ++ * +++ + Angle PHI GLN 91 -74.00 -54.00 14 7.86 23.86 + ++ +++++ *++ +++ Angle PHI PHE 92 -74.00 -54.00 6 3.48 11.53 * + + + ++ Angle PSI PHE 92 -55.00 -35.00 15 9.59 19.44 + +++++ *++ ++++++ Angle PSI PRO 97 132.20 154.90 15 11.54 22.17 +*+ ++++++++++ ++ Angle PSI PRO 98 -46.00 -28.00 14 9.63 26.18 + ++ +++++ +++*+ + Angle PHI GLU 99 -76.00 -56.00 17 11.99 25.34 +++++++ +++++++ *+ + Angle PHI ILE 100 -73.00 -53.00 19 14.74 44.90 +++++++++++++++* +++ Angle PHI GLN 101 -71.00 -51.00 20 14.01 32.34 ++++++++++++++++*+++ Angle PSI GLN 101 -51.00 -31.00 6 4.02 19.33 * + + + + + Angle PHI ALA 102 -72.00 -52.00 8 6.00 25.34 + + + + *+ + + Angle PSI ALA 102 -51.00 -31.00 7 8.14 48.30 + + ++ + *+ Angle PSI ARG 103 -53.00 -33.00 16 14.94 43.58 + ++++ ++++ ++++ +*+ Angle PHI VAL 104 -77.00 -57.00 12 5.92 20.09 + ++ +++++ +* ++ Angle PSI VAL 104 -54.00 -34.00 11 7.00 41.31 + + + ++ +++ ++ * Angle PHI GLN 105 -72.00 -52.00 7 5.75 26.95 +++ ++ + * Angle PHI GLY 106 -79.00 -59.00 12 8.63 24.68 +++ + + +++ ++* + Angle PHI GLY 110 58.00 92.00 11 13.03 53.53 ++++ +++ + ++ * Angle PSI PRO 112 -44.00 -28.00 14 7.46 24.57 ++ + ++ +++ ++*++ + Angle PHI GLU 113 -75.00 -55.00 6 5.95 31.89 + + * + + + Angle PHI GLU 114 -74.00 -54.00 16 13.26 32.84 ++ ++ ++ ++*++ +++++ Angle PHI ALA 115 -76.00 -56.00 6 4.69 20.78 + + * ++ + Angle PSI ALA 115 -49.00 -29.00 6 4.45 27.78 + ++* + + Angle PHI ALA 117 -74.00 -54.00 9 8.39 43.24 ++++ + +*+ + Angle PHI LEU 118 -79.00 -59.00 6 4.13 36.98 + + + +* + Angle PHI VAL 119 -74.00 -54.00 8 5.87 25.52 + + + *+++ + Angle PSI VAL 119 -53.00 -33.00 6 3.01 8.62 + * + + ++ Angle PHI ASP 120 -69.00 -49.00 6 3.21 13.98 + + *+ + + Angle PSI PRO 340 -35.00 -19.00 7 7.19 41.85 +* + + + + + Angle PHI GLU 341 -75.00 -55.00 10 8.53 51.03 + +*+ ++ ++ + + Angle PHI ALA 343 -78.00 -58.00 9 6.50 29.50 + + +++ +++ * Angle PSI ALA 343 -49.00 -29.00 6 2.81 8.05 *+ + + + + Angle PHI LEU 345 -72.00 -52.00 9 4.30 13.61 + ++ ++* + + + Angle PSI ARG 346 -48.00 -28.00 8 4.87 13.82 ++ + + + + * + Angle PSI PHE 347 -49.00 -29.00 10 7.23 23.91 + + + ++ *+++ + Angle PSI CYS 349 -51.00 -5.00 12 5.45 10.72 + +++ +++*+ + + + Angle PSI PHE 350 120.00 140.00 15 8.14 15.07 ++ +++ +++* + +++++ Angle PSI HIS 351 99.00 143.00 6 2.98 12.27 + + *+++ Angle PSI TYR 352 120.00 140.00 6 4.20 22.66 + + ++*+ Angle PSI ALA 355 -50.00 -30.00 10 6.07 14.68 + ++* ++++ + + Angle PSI THR 356 -15.00 15.00 12 7.33 24.36 ++++* ++++ ++ + Angle PSI PRO 358 -41.00 -31.00 19 12.75 25.16 ++++++++*+++++ +++++ Angle PHI GLN 359 -77.00 -57.00 7 3.55 13.50 + + +*+ + + Angle PSI GLN 359 -46.00 -26.00 8 4.27 14.30 + ++ ++ ++* Angle PHI LEU 362 -71.00 -51.00 14 6.46 12.74 *+++++ ++ ++++ ++ Angle PHI LEU 365 -71.00 -51.00 8 4.91 21.75 * + + + + + ++ Angle PSI LEU 365 -52.00 -32.00 9 6.32 25.30 * ++ + + ++ + + Angle PHI ARG 366 -76.00 -56.00 11 6.12 20.61 * ++ + ++ + ++ ++ Angle PSI ARG 366 -50.00 -30.00 9 6.35 22.35 + + + *++ ++ + Angle PHI GLU 367 -79.00 -59.00 12 8.03 27.52 ++++ + ++ +* +++ Angle PSI GLU 367 -50.00 -30.00 10 8.80 31.20 + + + ++ +* + ++ Angle PHI LEU 368 -74.00 -54.00 6 3.49 17.76 + + + + + * Angle PSI LEU 368 -52.00 -32.00 10 7.78 23.28 +++*+ + + + + + Angle PSI CYS 369 -50.00 -30.00 7 3.37 13.20 +++++ *+ Angle PHI ARG 370 -73.00 -53.00 9 4.30 26.97 +++ + ++ * + + Angle PSI ARG 370 -51.00 -31.00 10 4.20 8.98 + ++ *+ +++ ++ Angle PSI GLN 371 -47.00 -17.00 10 7.10 22.33 + +++ + +*+ + + Angle PHI GLU 376 -78.00 -58.00 9 8.55 35.42 + ++ + + * ++ + Angle PSI GLU 376 -40.00 -6.00 9 6.30 39.20 + + * + +++++ Angle PHI VAL 377 -118.00 -86.00 6 5.17 33.87 * + + + + + Angle PHI SER 379 -113.00 -71.00 11 7.89 19.69 + + + + + +++ *++ Angle PSI SER 379 155.00 175.00 15 20.41 101.37 ++ ++++++ *++++ ++ Angle PHI LYS 380 -69.00 -49.00 12 12.30 74.58 ++++ ++++++ * + Angle PSI LYS 380 -48.00 -28.00 12 8.85 49.38 + + + + +++ +++ * + Angle PHI GLU 381 -73.00 -53.00 14 15.22 44.11 +++++ ++ + +++++ * Angle PSI GLU 381 -50.00 -30.00 6 7.17 59.27 ++ + + +* Angle PHI GLN 382 -76.00 -56.00 8 8.03 63.51 +++ + +++ * Angle PSI GLN 382 -48.00 -28.00 8 7.48 47.21 + + + ++ + + * Angle PHI MET 383 -75.00 -55.00 15 12.32 29.17 ++*++++++ ++ ++ ++ Angle PSI MET 383 -52.00 -32.00 13 9.51 30.38 +* ++++++++ ++ + Angle PHI LEU 384 -73.00 -53.00 13 13.81 31.48 ++ +++++* ++ ++ + Angle PHI GLU 385 -75.00 -55.00 12 8.71 31.65 ++ ++ +++ + *++ + Angle PSI GLU 385 -54.00 -34.00 16 11.86 26.99 ++++*++++ ++ ++ +++ Angle PHI LEU 386 -74.00 -54.00 12 6.04 16.88 + +*++ +++ ++++ Angle PSI LEU 386 -51.00 -31.00 8 5.26 19.39 ++ + + + * + + Angle PHI LEU 387 -77.00 -57.00 19 24.51 42.43 +++++++*++++++ +++++ Angle PSI LEU 387 -51.00 -31.00 9 6.34 26.14 + +++ +* + ++ Angle PHI VAL 388 -78.00 -58.00 10 6.90 20.91 *++ ++ + +++ + Angle PSI VAL 388 -55.00 -35.00 11 7.54 22.07 + +++ + ++ ++ +* Angle PHI LEU 389 -70.00 -50.00 6 3.77 11.90 +++ *+ + Angle PHI GLU 390 -73.00 -53.00 9 6.33 26.78 +* +++ + ++ + Angle PHI GLN 391 -74.00 -54.00 11 5.77 15.37 + + + ++ + + + ++* Angle PSI PHE 392 -55.00 -35.00 14 9.48 18.58 ++ + +++++ ++ +* ++ Angle PSI LEU 393 -49.00 -29.00 8 3.51 10.12 + + + + *+++ Angle PSI PRO 397 132.20 154.90 15 12.38 32.23 ++ +++++++ ++++ +* Angle PSI PRO 398 -46.00 -28.00 18 16.13 78.05 + +++ ++++++++++*+++ Angle PHI GLU 399 -76.00 -56.00 17 14.79 46.30 ++++ +*+++++++ ++ ++ Angle PHI ILE 400 -73.00 -53.00 18 18.28 35.28 +++++ ++++++++++ +*+ Angle PHI GLN 401 -71.00 -51.00 19 14.04 53.45 ++ +++++++++++++*+++ Angle PSI ALA 402 -51.00 -31.00 7 4.18 14.45 +++ + + * + Angle PSI ARG 403 -53.00 -33.00 17 12.56 27.27 + ++++++++* ++ +++++ Angle PHI VAL 404 -77.00 -57.00 7 3.63 8.99 +++ ++* + Angle PSI VAL 404 -54.00 -34.00 11 9.57 23.74 ++ + + ++ +++ *+ Angle PHI GLN 405 -72.00 -52.00 11 8.37 22.05 ++ + + +++ * + ++ Angle PHI GLY 406 -79.00 -59.00 12 8.74 26.03 +++ ++++* +++ + Angle PHI GLY 410 58.00 92.00 12 11.51 33.01 + *+++ ++++ ++ + Angle PSI PRO 412 -44.00 -28.00 10 6.76 29.58 ++ + ++ + ++ +* Angle PHI GLU 413 -75.00 -55.00 6 5.13 27.26 ++* + + + Angle PHI GLU 414 -74.00 -54.00 18 14.50 24.03 +++++++++++*+++ +++ Angle PSI ALA 416 -50.00 -30.00 6 4.12 14.26 + + ++ * + Angle PHI VAL 419 -74.00 -54.00 6 5.40 24.39 + + + +* + Angle PSI VAL 419 -53.00 -33.00 9 4.46 10.81 + + ++ + + ++ * Angle PSI ASP 420 -52.00 -32.00 6 3.42 12.98 + + +++* 26 violated distance constraints. 155 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 2.60 +/- 1.40 A (1.21..6.92 A) Average heavy atom RMSD to mean : 3.02 +/- 1.31 A (1.63..6.94 A)