Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.78 266 0.0344 0.91 5 10.8 0.32 2 1.0432 6.13 2 12.21 252 0.0349 0.94 5 11.3 0.32 2 1.0632 6.16 3 12.25 253 0.0349 0.89 5 11.3 0.32 2 1.0613 6.26 4 12.41 242 0.0356 0.88 3 10.9 0.33 2 1.0397 6.13 5 12.47 265 0.0351 0.90 4 11.8 0.33 2 1.0433 5.70 6 12.53 253 0.0356 0.88 3 11.4 0.33 2 1.0696 5.98 7 12.57 253 0.0358 0.93 4 11.2 0.32 2 1.1105 6.39 8 12.70 242 0.0356 0.84 6 11.3 0.33 1 1.0368 6.47 9 12.70 252 0.0358 0.89 5 10.9 0.33 2 1.1039 5.90 10 12.75 247 0.0362 0.91 4 10.3 0.33 2 1.0695 5.88 11 12.76 249 0.0359 0.94 5 11.4 0.33 2 1.0584 5.91 12 12.80 256 0.0361 0.93 2 11.6 0.33 2 1.0824 5.97 13 12.94 255 0.0363 0.92 3 11.4 0.33 2 1.0749 6.01 14 13.05 250 0.0357 0.91 7 12.5 0.33 1 0.9520 5.58 15 13.08 261 0.0364 0.96 2 12.0 0.33 2 1.1406 7.54 16 13.20 274 0.0362 0.96 3 12.0 0.33 2 1.1074 6.34 17 13.28 250 0.0365 0.91 7 11.8 0.33 2 1.0663 6.00 18 13.29 253 0.0361 0.89 3 12.1 0.37 2 1.1606 5.97 19 13.32 255 0.0370 0.90 3 10.7 0.33 1 1.0556 6.19 20 13.52 255 0.0370 0.89 4 11.2 0.33 2 1.1086 6.21 Ave 12.78 254 0.0359 0.91 4 11.4 0.33 2 1.0724 6.14 +/- 0.43 8 0.0006 0.03 1 0.5 0.01 0 0.0429 0.39 Min 11.78 242 0.0344 0.84 2 10.3 0.32 1 0.9520 5.58 Max 13.52 274 0.0370 0.96 7 12.5 0.37 2 1.1606 7.54 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA GLU 13 - HD2 ARG 16 4.64 10 0.02 0.06 * +++ ++ + + + + peak 8957 Upper H GLU 14 - HG2 GLU 14 3.51 8 0.05 0.16 + * + + + + + + peak 165 H GLU 14 - HG3 GLU 14 Upper H GLU 14 - H ARG 16 3.73 20 0.05 0.08 +*++++++++++++++++++ peak 6084 H ARG 16 - H ASP 18 Upper HA GLU 14 - H ARG 16 4.46 20 0.15 0.19 +++++++*++++++++++++ peak 6085 Upper HA GLU 14 - QD1 LEU 17 4.22 20 0.18 0.24 ++++++++++++++++*+++ peak 8968 QD1 LEU 17 - HA LEU 20 Upper H ALA 15 - H LEU 17 3.60 20 0.21 0.35 +++++++++++++*++++++ peak 6080 Upper HA ALA 15 - HB2 ASP 18 3.70 20 0.07 0.11 +++++++++++++*++++++ peak 312 Upper HA ALA 15 - H ILE 19 4.94 20 0.13 0.21 ++++++++*+++++++++++ peak 6137 Upper QB ALA 15 - H LEU 17 3.68 20 0.12 0.19 ++++++++++++*+++++++ peak 6114 H LEU 17 - HG LEU 17 Upper QB ALA 15 - HB3 ASP 18 4.69 20 0.08 0.15 +++++++*++++++++++++ peak 7272 Upper HA ARG 16 - QG2 ILE 19 4.02 19 0.11 0.18 ++++++++*++++ ++++++ peak 8718 HA ARG 16 - QG1 VAL 50 Upper HB2 ARG 16 - H LEU 17 3.62 18 0.14 0.26 ++++++++*++++ + ++++ peak 6105 Upper HD2 ARG 16 - QG2 VAL 50 4.22 6 0.02 0.13 + +++ * + peak 8155 Upper HD3 ARG 16 - QG2 VAL 50 4.74 11 0.08 0.19 *+ +++ ++++ ++ peak 7297 Upper HE ARG 16 - HA ALA 39 4.94 10 0.04 0.14 ++ +++ ++ + +* peak 7918 Upper H LEU 17 - QD2 LEU 17 4.18 9 0.02 0.06 * + + ++ ++ ++ peak 6116 Upper HA LEU 17 - HB3 LEU 20 4.41 20 0.13 0.41 ++++++++*+++++++++++ peak 395 Upper QD1 LEU 17 - H ILE 38 3.64 12 0.03 0.05 ++ ++ +++ *+ ++ + peak 6496 H ILE 38 - QG2 ILE 38 Upper QD2 LEU 17 - HG3 LYS 21 4.07 8 0.04 0.29 + ++ + ++ +* peak 7891 HG12 ILE 38 - QD1 LEU 41 Upper QD2 LEU 17 - QD1 LEU 35 3.74 20 0.12 0.23 +++++++++++++++++*++ peak 7784 Upper HA ASP 18 - HB3 LYS 21 4.40 13 0.03 0.07 +++++*++ +++ + + peak 454 HB3 LYS 21 - HB2 SER 24 Upper HA ASP 18 - HB3 LYS 21 3.93 20 0.59 0.62 *+++++++++++++++++++ peak 311 Upper HA ILE 19 - QD1 ILE 19 3.68 20 0.24 0.26 ++++*+++++++++++++++ peak 330 Upper HA ILE 19 - QG2 ILE 22 3.89 20 0.30 0.45 ++*+++++++++++++++++ peak 7483 Upper QG2 ILE 19 - HB3 LYS 51 4.03 20 0.08 0.17 +++++++++++*++++++++ peak 7403 Upper HG13 ILE 19 - QD1 ILE 22 4.12 7 0.02 0.08 *+ + + + + + peak 7498 Upper QD1 ILE 19 - QD1 LEU 20 3.56 20 0.27 0.41 +++++++++++++*++++++ peak 7440 Upper QD1 ILE 19 - H LYS 51 5.03 20 0.10 0.23 +++++++++++++++++++* peak 8190 Upper HA LEU 20 - QD1 LEU 20 3.33 20 0.24 0.42 ++++++++*+++++++++++ peak 381 Upper HA LEU 20 - QD2 LEU 20 3.07 16 0.06 0.11 ++ ++++* ++++++++ + peak 380 Upper HA LEU 20 - H SER 24 4.38 11 0.08 0.23 ++ + * + + + ++++ peak 6239 Upper QD1 LEU 20 - HB3 LEU 35 3.49 13 0.03 0.10 +++++*++ ++ +++ peak 8970 Upper QD1 LEU 20 - QD2 LEU 35 3.92 20 0.08 0.13 +++++++++*++++++++++ peak 7439 Upper QD1 LEU 20 - H ILE 38 5.45 18 0.08 0.14 ++++++ ++++*++++ +++ peak 7417 Upper QD1 LEU 20 - HB ILE 38 3.81 18 0.07 0.15 +++++ +++++++*++ +++ peak 7421 Upper QD2 LEU 20 - HG2 MET 42 5.14 6 0.02 0.15 + ++ * + + peak 8030 QG2 ILE 38 - HG2 MET 42 Upper QD2 LEU 20 - QE MET 42 3.11 19 0.08 0.13 ++++++++++++*++++++ peak 8022 QG2 ILE 38 - QE MET 42 Upper QD2 LEU 20 - HB VAL 50 5.00 14 0.04 0.17 ++++ ++ + ++ + +++* peak 7426 HB VAL 50 - HG2 LYS 51 Upper QD2 LEU 20 - QG1 VAL 50 3.02 11 0.03 0.08 ++ +++++ ++ * + peak 7444 Upper QD2 LEU 20 - QG2 VAL 50 3.94 19 0.14 0.25 + *+++++++++++++++++ peak 8176 Upper QD2 LEU 20 - QG2 VAL 53 3.90 10 0.03 0.10 ++ +++ +++ + * peak 8973 Upper H LYS 21 - HB3 LYS 21 3.44 20 0.14 0.15 ++++*+++++++++++++++ peak 6187 Upper H LYS 21 - HG2 LYS 21 3.84 10 0.04 0.16 + ++ + * + ++++ peak 6188 Upper HA LYS 21 - HD2 LYS 21 3.84 16 0.08 0.15 ++ ++++++ ++ ++++ +* peak 435 HA LYS 21 - HD3 LYS 21 Upper HG3 LYS 21 - H ILE 22 4.39 18 0.14 0.29 +++++++++*++ ++++ ++ peak 6206 Upper HD2 LYS 21 - H ILE 22 3.74 20 0.40 0.62 ++*+++++++++++++++++ peak 6208 HD3 LYS 21 - H ILE 22 Upper HB ILE 22 - HG12 ILE 22 2.40 20 0.21 0.26 +++++++++++++++++*++ peak 562 Upper QG2 ILE 22 - HD2 HIS 23 4.08 11 0.02 0.08 ++ + +++ +++*+ peak 7480 QG2 ILE 22 - H ARG 25 Upper HG13 ILE 22 - HG2 ARG 25 5.21 7 0.03 0.12 ++ * + + ++ peak 7544 HG13 ILE 22 - HG3 ARG 25 HG2 ARG 25 - QD1 LEU 29 Upper QD1 ILE 22 - HD2 HIS 23 5.34 20 0.12 0.16 +++++*++++++++++++++ peak 7482 Upper HD2 HIS 23 - QG2 VAL 50 4.57 20 0.26 0.41 +++++++++++++++*++++ peak 8142 Upper H SER 24 - HB2 SER 24 3.67 19 0.04 0.06 +++++++++++++++++ *+ peak 6250 Upper H SER 24 - HA ARG 25 4.28 20 0.32 0.39 +++++*++++++++++++++ peak 7516 Upper HA SER 24 - HG3 MET 27 3.69 7 0.01 0.06 ++ + * +++ peak 8979 Upper H ARG 25 - HB2 ARG 25 3.20 20 0.31 0.40 ++++++++*+++++++++++ peak 6264 Upper HA ARG 25 - HD2 ARG 25 4.08 7 0.05 0.17 ++ + + * ++ peak 684 HA ARG 25 - HD3 ARG 25 Upper HA ARG 25 - H MET 27 4.24 20 0.07 0.13 +++++++++++++++*++++ peak 7554 Upper HG2 ARG 25 - HG2 LYS 26 4.49 9 0.09 0.27 + + + ++ +*+ + peak 7540 HG3 ARG 25 - HG2 LYS 26 HG2 ARG 25 - HG3 LYS 26 HG3 ARG 25 - HG3 LYS 26 Upper HD2 ARG 25 - HG2 LYS 26 5.42 6 0.02 0.13 + * + + + + peak 7541 HD3 ARG 25 - HG2 LYS 26 HD2 ARG 25 - HG3 LYS 26 HD3 ARG 25 - HG3 LYS 26 Upper H MET 27 - QE MET 27 3.49 20 0.29 0.46 +++++++++*++++++++++ peak 6310 Upper H MET 27 - QD2 LEU 29 5.00 20 0.12 0.20 +++++++++++++++++*++ peak 7610 Upper HA MET 27 - QE MET 27 4.01 19 0.19 0.24 ++++++++++*++++ ++++ peak 799 Upper HA MET 27 - HB2 ASN 28 5.18 18 0.26 0.33 +++++++++ +++* +++++ peak 7602 Upper HB3 MET 27 - QD2 LEU 29 4.00 13 0.03 0.07 ++++ +*++ + + + ++ peak 7579 Upper QE MET 27 - H ASN 28 3.93 18 0.11 0.17 +++++++++ +*++ +++++ peak 6319 Upper QE MET 27 - HA CYS 54 3.60 9 0.04 0.17 + ++ * + + ++ + peak 7556 Upper QE MET 27 - HB2 CYS 54 3.91 8 0.05 0.22 ++ + ++ * + + peak 7561 Upper QE MET 27 - HB3 CYS 54 4.65 14 0.07 0.16 ++++ ++ + + * +++++ peak 7560 Upper QE MET 27 - QG2 THR 55 4.81 20 0.12 0.19 +++++++++++*++++++++ peak 8292 Upper QE MET 27 - H GLY 58 3.47 6 0.01 0.05 + + + *+ + peak 7563 Upper QE MET 27 - HA2 GLY 58 3.61 20 0.15 0.21 +++++++++*++++++++++ peak 7559 Upper HA ASN 28 - QD1 LEU 29 4.08 20 0.25 0.30 +++++*++++++++++++++ peak 7586 HA ASN 28 - QG2 VAL 69 Upper HB3 ASN 28 - H LEU 29 4.39 17 0.14 0.25 ++++++++ ++++ *++++ peak 6342 Upper HB3 ASN 28 - H VAL 69 4.68 14 0.06 0.27 ++++ +++ * +++ +++ peak 8627 Upper HD21 ASN 28 - QG2 VAL 67 4.89 20 0.17 0.24 ++++++++*+++++++++++ peak 9036 QG2 VAL 67 - HD2 HIS 68 Upper HD21 ASN 28 - HA HIS 68 5.20 7 0.02 0.07 ++ + + + * + peak 7599 Upper H LEU 29 - HB3 LEU 29 3.61 20 0.06 0.14 ++++++++*+++++++++++ peak 6347 Upper H LEU 29 - QD1 LEU 29 3.52 20 0.09 0.20 ++++++++*+++++++++++ peak 6349 H LEU 29 - QG2 VAL 69 Upper H LEU 29 - QD2 LEU 29 3.74 8 0.03 0.10 ++ ++ * + ++ peak 6350 Upper HB2 LEU 29 - H THR 30 3.86 7 0.02 0.07 ++ ++ + * + peak 6357 HG LEU 29 - H THR 30 Upper QD1 LEU 29 - H THR 30 3.87 20 0.26 0.33 +++++++++*++++++++++ peak 6358 H THR 30 - QG2 VAL 69 Upper QD1 LEU 29 - HG13 ILE 33 4.32 16 0.06 0.12 +++++++++ ++++ +* + peak 7749 QD2 LEU 29 - HG13 ILE 33 Upper QD2 LEU 29 - QG2 THR 30 3.87 20 0.24 0.30 +++++++++++++++*++++ peak 7644 Upper H THR 30 - HA THR 70 3.39 20 0.13 0.19 ++++++++*+++++++++++ peak 9013 Upper HA THR 30 - HB2 ARG 31 4.33 16 0.11 0.34 ++ + *+++ +++ ++++++ peak 7659 HA THR 30 - HB3 ARG 31 Upper HA THR 30 - HD2 ARG 31 4.39 7 0.03 0.17 + + + ++ * + peak 2094 HA THR 30 - HD3 ARG 31 HA ARG 63 - HD3 ARG 63 Upper HA THR 30 - HD2 HIS 68 4.83 10 0.02 0.07 ++ + ++ +*+ ++ peak 7674 Upper HB THR 30 - H ILE 33 3.85 6 0.03 0.14 + *+ +++ peak 7713 HA ARG 31 - H ILE 33 Upper QG2 THR 30 - HB2 ARG 31 4.32 16 0.11 0.31 + ++++*++++ ++++++ peak 7662 QG2 THR 30 - HB3 ARG 31 Upper QG2 THR 30 - HD3 ARG 31 4.39 9 0.05 0.17 +++ + + +++ * peak 8656 HD2 ARG 66 - QG2 THR 70 Upper H ARG 31 - HG2 ARG 31 3.90 8 0.01 0.05 + + ++ +++ * peak 6372 Upper H ARG 31 - HG3 ARG 31 3.98 14 0.12 0.24 ++ + +++ +*+ ++ +++ peak 6373 Upper H ILE 33 - QG2 ILE 33 3.19 15 0.05 0.21 +++++++ +*++++++ peak 6395 Upper H ILE 33 - HG12 ILE 33 3.88 20 0.50 0.61 ++++++++++++++++++*+ peak 6396 Upper H ILE 33 - HG13 ILE 33 3.54 14 0.06 0.16 + ++ ++ ++ +++++*+ peak 6397 Upper H ILE 33 - QD1 ILE 33 3.99 20 0.14 0.20 +++++++++++++*++++++ peak 6398 Upper H ILE 33 - H ASN 34 4.40 20 0.19 0.22 ++*+++++++++++++++++ peak 6399 Upper HA ILE 33 - QD1 ILE 33 3.59 20 0.10 0.10 +++++++++++++++*++++ peak 1002 Upper HA ILE 33 - HB3 ASN 34 4.81 19 0.16 0.25 ++++++++++*+++++++ + peak 7719 Upper HG13 ILE 33 - QD2 LEU 35 4.62 20 0.10 0.21 +++++++++++++++*++++ peak 8982 Upper QD1 ILE 33 - H GLN 71 3.71 15 0.05 0.09 ++++ ++* ++++ +++ + peak 8677 Upper QD1 ILE 33 - H GLU 72 5.36 15 0.05 0.10 + +++ + ++++++*++ + peak 8717 Upper H ASN 34 - HD21 ASN 34 5.83 20 0.14 0.16 ++++++++++*+++++++++ peak 6411 Upper HA ASN 34 - HD22 ASN 34 3.50 19 0.16 0.25 +++++* +++++++++++++ peak 1049 Upper HB2 ASN 34 - HD21 ASN 34 3.95 19 0.08 0.10 ++++++*+++++++++++ + peak 6417 Upper HB2 ASN 34 - H LYS 37 4.60 12 0.03 0.11 +++ ++ + +*+++ + peak 7859 Upper HB2 ASN 34 - HB3 LYS 37 4.00 8 0.03 0.18 +++ *+ + ++ peak 7767 Upper HD21 ASN 34 - HG3 LYS 37 5.21 20 0.12 0.36 ++++*+++++++++++++++ peak 7775 Upper H LEU 35 - HB3 LEU 35 3.48 20 0.11 0.11 ++++++++++*+++++++++ peak 6435 Upper HA LEU 35 - H ALA 39 3.47 9 0.02 0.05 + + * + ++ + + + peak 6504 HA ARG 36 - H ALA 39 Upper HB3 LEU 35 - H ARG 36 3.60 18 0.06 0.12 ++ ++* +++++++++++++ peak 6445 Upper H ARG 36 - HG2 ARG 36 3.63 20 0.31 0.33 ++++++*+++++++++++++ peak 6453 H ARG 36 - HG3 ARG 36 Upper HA ARG 36 - QB ALA 39 3.15 19 0.15 0.27 ++++++++++*+++++ +++ peak 1338 Upper HA ARG 36 - H GLU 40 4.48 19 0.10 0.17 ++++++++++++*+++ +++ peak 6519 Upper HG2 ARG 36 - H LYS 37 4.00 20 0.06 0.09 +++*++++++++++++++++ peak 6466 Upper HD2 ARG 36 - H LYS 37 5.95 8 0.02 0.07 + + +++ + *+ peak 1170 Upper H LYS 37 - HG2 LYS 37 4.25 20 0.27 0.42 ++++*+++++++++++++++ peak 6472 Upper H LYS 37 - HG3 LYS 37 3.98 20 0.63 0.69 +++++++++++++++++++* peak 6473 Upper H LYS 37 - HD2 LYS 37 3.53 20 0.32 0.75 ++++++++++++++++++*+ peak 6474 H LYS 37 - HD3 LYS 37 Upper H LYS 37 - HD2 LYS 37 3.53 20 0.25 0.59 ++++++++++++++++++*+ peak 6475 H LYS 37 - HD3 LYS 37 H LYS 37 - HG12 ILE 38 Upper HA LYS 37 - HE2 LYS 37 5.59 8 0.10 0.34 ++ +*+ + ++ peak 1261 Upper HA LYS 37 - HB2 GLU 40 4.02 9 0.04 0.45 + + + + + +* ++ peak 1350 Upper HA LYS 37 - HB3 GLU 40 3.65 7 0.08 0.30 + + * ++ ++ peak 1193 Upper HA LYS 37 - HG2 GLU 40 4.34 6 0.04 0.18 + * + ++ + peak 7950 Upper HA LYS 37 - H LEU 41 5.02 6 0.01 0.06 + + * + ++ peak 6533 Upper HB2 LYS 37 - HE3 LYS 37 3.34 18 0.14 0.41 ++++++++ ++++++++*+ peak 1274 HB3 LYS 37 - HE3 LYS 37 Upper HG2 LYS 37 - QD2 LEU 41 3.61 10 0.06 0.26 + + * ++ + ++++ peak 7979 QD2 LEU 41 - QG2 VAL 78 Upper HG2 LYS 37 - HE22 GLN 71 5.25 9 0.03 0.12 ++ + ++ +* + + peak 8706 Upper HD3 LYS 37 - H ILE 38 3.09 15 0.09 0.25 +++++ ++++ ++++* + peak 6497 H ILE 38 - HG12 ILE 38 Upper HD3 LYS 37 - H ALA 39 4.26 20 0.14 0.35 ++++++++++++++++*+++ peak 6511 HG12 ILE 38 - H ALA 39 Upper HD3 LYS 37 - HB2 GLU 40 5.55 14 0.08 0.38 +++ + ++ + ++++* ++ peak 7956 Upper H ILE 38 - QB ALA 39 4.33 15 0.04 0.09 ++ +++ ++++* ++ +++ peak 7875 Upper HA ILE 38 - HB3 LEU 41 4.61 20 0.19 0.28 ++++++++++++++++++*+ peak 1292 Upper QG2 ILE 38 - QE MET 42 4.04 14 0.04 0.10 +++* + + ++ ++++++ peak 7885 Upper HG12 ILE 38 - HE21 GLN 71 4.94 14 0.06 0.12 +++++ +++ + +++ + * peak 7865 Upper HG13 ILE 38 - HB2 PHE 74 4.37 18 0.10 0.16 ++++ ++++++++ ++*+++ peak 8751 Upper QD1 ILE 38 - H ALA 39 4.51 8 0.02 0.06 + + + + ++ * + peak 1333 Upper QD1 ILE 38 - HG2 GLU 75 4.14 12 0.06 0.17 +++++ +++ ++ * + peak 8781 Upper HA ALA 39 - HB2 MET 42 5.18 8 0.03 0.13 + ++++ + +* peak 7931 Upper HA ALA 39 - QG1 VAL 78 3.74 19 0.10 0.16 +++ ++++++++*+++++++ peak 8838 HA GLU 75 - QG1 VAL 78 Upper QB ALA 39 - QE MET 42 2.96 17 0.06 0.13 ++++++++ + + +*+++++ peak 8017 QE MET 42 - QB ALA 45 Upper QB ALA 39 - QG1 VAL 53 4.41 20 0.38 0.52 ++++++++++++++++*+++ peak 8229 Upper HB2 GLU 40 - H LEU 41 3.82 6 0.02 0.12 ++ + + +* peak 6541 Upper HG2 GLU 40 - H LEU 41 5.26 18 0.06 0.12 +++*++++++++++++ + + peak 1372 Upper HG3 GLU 40 - H LEU 41 4.69 16 0.11 0.19 +++++ +++++ ++++ +* peak 6542 Upper H LEU 41 - HB3 LEU 41 3.47 20 0.12 0.15 ++++*+++++++++++++++ peak 6545 Upper HA LEU 41 - HD3 PRO 43 4.32 6 0.02 0.10 + +* + + + peak 7983 Upper HA LEU 41 - QG2 VAL 78 4.91 18 0.17 0.29 ++++*+ +++++++++++ + peak 7968 Upper HB3 LEU 41 - HA ALA 79 4.65 20 0.14 0.20 ++++*+++++++++++++++ peak 8866 Upper QD1 LEU 41 - QG1 VAL 53 3.48 20 0.20 0.29 ++++++++*+++++++++++ peak 8231 QG1 VAL 53 - QG1 VAL 78 Upper QD1 LEU 41 - HG2 GLU 75 3.99 6 0.03 0.15 +* + + ++ peak 8786 Upper QD1 LEU 41 - HG3 GLU 75 4.36 13 0.07 0.18 +++* ++++ +++ + + peak 8782 Upper H MET 42 - HD2 PRO 43 4.05 9 0.04 0.15 +++* +++ + + peak 8012 Upper HB3 MET 42 - QE MET 82 4.18 8 0.04 0.20 +++ + + + + * peak 8917 HG2 MET 42 - QE MET 82 Upper QE MET 42 - H ALA 45 4.23 13 0.07 0.22 + ++++++ +* ++++ peak 8057 H ALA 45 - QE MET 82 Upper QE MET 42 - QD PHE 74 5.44 13 0.05 0.12 ++++ *+++ ++ ++ + peak 7993 Upper QE MET 42 - QG1 VAL 81 3.28 17 0.08 0.19 ++++++ ++++ +++ +++* peak 8021 Upper QE MET 42 - H MET 82 5.34 10 0.03 0.19 +++ +++ +*+ + peak 7997 Upper HA PRO 43 - QB ALA 45 5.07 13 0.06 0.20 +++* + ++ + +++ ++ peak 8050 Upper HG3 PRO 43 - H GLY 44 4.87 19 0.09 0.17 ++++++++++++ ++++++* peak 6569 Upper QB ALA 45 - H VAL 50 4.08 7 0.02 0.11 + + + ++ +* peak 8147 Upper QB ALA 45 - QG2 VAL 50 3.44 14 0.05 0.11 + ++++++ ++* ++++ peak 8072 Upper H SER 46 - HB2 GLU 49 3.99 7 0.01 0.07 + + + + + + * peak 8086 Upper HA SER 46 - HA3 GLY 47 4.53 8 0.04 0.14 + ++ + *++ + peak 8102 Upper HA SER 46 - H ALA 48 4.19 20 0.17 0.23 ++++*+++++++++++++++ peak 8109 Upper HA2 GLY 47 - H VAL 50 4.45 12 0.06 0.14 + + + ++++ ++++ * peak 6622 Upper HA2 GLY 47 - QG2 VAL 50 3.90 11 0.10 0.22 + + + + *+ ++++ + peak 8152 Upper HA3 GLY 47 - HB3 GLU 49 5.66 9 0.13 0.34 * ++ + +++ ++ peak 8100 Upper HA3 GLY 47 - H LYS 51 4.95 6 0.01 0.08 + + ++* + peak 6640 Upper HA ALA 48 - H GLY 52 4.46 18 0.13 0.34 ++++++ +++++ ++++++* peak 6661 Upper QB ALA 48 - H VAL 50 4.73 8 0.06 0.19 + *+ + +++ + peak 8148 Upper QB ALA 48 - QG1 VAL 81 4.57 13 0.04 0.13 +*+ + ++++ + ++ + + peak 8899 HG2 LYS 80 - QG1 VAL 81 Upper H GLU 49 - HB2 GLU 49 3.47 19 0.12 0.16 +++++++++*+++++++++ peak 6615 Upper H GLU 49 - HG2 GLU 49 3.70 12 0.06 0.28 + ++ +++ +++ + *+ peak 6617 H GLU 49 - HB VAL 50 Upper H GLU 49 - H LYS 51 4.06 20 0.12 0.23 +++++++++++++++++++* peak 6620 Upper H GLU 49 - H GLY 52 4.67 20 0.26 0.44 +++++++++++++++++++* peak 8134 Upper HA GLU 49 - HG2 GLU 49 3.49 9 0.06 0.15 + + +*+ +++ + peak 1609 Upper HG3 GLU 49 - H VAL 50 4.36 15 0.10 0.47 + *+++ ++++++++ ++ peak 6631 Upper HG3 GLU 49 - QG1 VAL 81 4.39 6 0.01 0.08 + + + + * + peak 8130 Upper H VAL 50 - QG1 VAL 50 3.69 20 0.07 0.08 ++++++++++++++++++*+ peak 6635 Upper QG1 VAL 50 - QG1 VAL 53 3.55 17 0.06 0.13 + ++ *+++++++++++++ peak 8232 Upper H LYS 51 - HG2 LYS 51 3.74 15 0.05 0.28 + + + +++++++++++* peak 6653 H LYS 51 - HG3 LYS 51 Upper HA LYS 51 - HB VAL 53 4.77 7 0.03 0.11 +*+ ++ + + peak 8183 HA LYS 51 - HG CYS 54 Upper HA3 GLY 52 - HB THR 55 4.18 20 0.11 0.16 +++++++++++++++++*++ peak 1765 Upper HA VAL 53 - HB3 GLU 56 4.27 15 0.05 0.14 +++++ ++ * ++++ +++ peak 1774 Upper QG2 VAL 53 - H THR 55 4.83 14 0.06 0.15 +++++ ++++* + + + + peak 8245 QG2 VAL 53 - H ALA 77 Upper HA CYS 54 - H GLY 58 5.04 20 0.10 0.18 +++++++++*++++++++++ peak 6757 Upper HA THR 55 - H ALA 57 4.35 20 0.25 0.28 ++++++++++*+++++++++ peak 6745 Upper QG2 THR 55 - QE MET 59 3.87 20 0.09 0.17 ++++++++++++++*+++++ peak 8293 Upper H GLU 56 - H MET 59 4.64 20 0.20 0.26 ++++++++++++++*+++++ peak 8370 Upper HA GLU 56 - H GLY 58 3.38 20 0.48 0.50 +++++++++++*++++++++ peak 6760 Upper HA GLU 56 - HB2 MET 59 4.23 20 0.12 0.15 ++++++++++++++*+++++ peak 1906 Upper HA GLU 56 - H TYR 60 4.57 20 0.08 0.11 ++++++++++++++*+++++ peak 6785 Upper HG2 GLU 56 - QE TYR 60 5.12 19 0.06 0.11 ++++++++++* ++++++++ peak 8302 Upper HG2 GLU 56 - HA ALA 77 4.47 20 0.16 0.26 ++++++++++++++++++*+ peak 8804 Upper HG2 GLU 56 - QB ALA 77 3.54 20 0.12 0.22 +++++++++++++++*++++ peak 8317 Upper HG3 GLU 56 - H ALA 57 4.88 18 0.05 0.09 ++++++++++ + +*+++++ peak 6751 Upper HG3 GLU 56 - HD2 LYS 80 5.26 11 0.03 0.11 ++ + + +++ +* + + peak 8326 Upper HG3 GLU 56 - QG1 VAL 81 4.72 20 0.10 0.17 +++++++++++*++++++++ peak 9012 Upper HA ALA 57 - H TYR 60 4.04 11 0.02 0.04 + ++ ++ + *++++ peak 6786 Upper HA ALA 57 - HA ASP 73 4.37 14 0.05 0.14 ++++ ++ +++ +++*+ peak 8722 Upper QB ALA 57 - QB ALA 61 4.22 11 0.03 0.09 ++ * ++ ++++ ++ peak 8338 Upper HA3 GLY 58 - H TYR 60 4.80 20 0.13 0.18 +++++++++*++++++++++ peak 6789 Upper H MET 59 - HB2 MET 59 3.53 20 0.06 0.06 +++++++++++++++*++++ peak 6777 Upper H MET 59 - QE MET 59 3.55 20 0.08 0.11 +++++++++++++++*++++ peak 6781 Upper HA MET 59 - H LEU 62 3.57 20 0.18 0.20 +++*++++++++++++++++ peak 6823 Upper HB3 MET 59 - QE MET 59 2.96 20 0.35 0.36 ++++++++++++++*+++++ peak 1922 Upper QE MET 59 - H TYR 60 3.99 20 0.50 0.52 ++++++++++++++*+++++ peak 6796 Upper QE MET 59 - H LEU 62 4.74 18 0.04 0.06 +++*+++ + ++++++++++ peak 8484 Upper H TYR 60 - HB3 TYR 60 3.47 20 0.07 0.07 ++++++++++++++*+++++ peak 6799 Upper H TYR 60 - H LEU 62 3.54 20 0.28 0.32 ++++++++++++++++++*+ peak 6824 Upper HA TYR 60 - QE TYR 60 4.83 20 0.09 0.10 ++++++*+++++++++++++ peak 1953 Upper HA TYR 60 - HB3 ARG 63 3.85 18 0.08 0.28 +++++++++ ++++ +++*+ peak 1957 Upper HB3 TYR 60 - H ALA 61 3.64 20 0.10 0.11 +++++++++++*++++++++ peak 6813 Upper QD TYR 60 - H ALA 61 2.40 20 0.75 0.81 ++++++++++++++*+++++ peak 6814 Upper QD TYR 60 - H ALA 77 4.68 7 0.02 0.06 *+ +++ + + peak 8826 QD PHE 74 - H ALA 77 Upper QD TYR 60 - HA ALA 77 5.37 19 0.09 0.14 +++++++++ +++++++*++ peak 8824 Upper H ALA 61 - HB2 LEU 62 4.37 20 0.35 0.38 ++++++++++++++++++*+ peak 8447 Upper H ALA 61 - HB3 ASP 73 5.11 6 0.02 0.06 *+ + + + + peak 8450 Upper HA ALA 61 - H HIS 68 5.95 16 0.06 0.15 +++++++*+ + ++ ++++ peak 8582 Upper QB ALA 61 - H ARG 63 4.75 17 0.04 0.08 +++++++ +++*++ +++ + peak 8427 Upper QB ALA 61 - H ARG 65 5.08 16 0.05 0.16 + ++++ +++ ++*+++++ peak 8425 Upper QB ALA 61 - HG2 ARG 66 4.52 14 0.04 0.11 +++++ + +++++ * ++ peak 8550 QB ALA 61 - HG3 ARG 66 Upper QB ALA 61 - H VAL 67 4.18 20 0.34 0.47 +++++++++++++*++++++ peak 9029 Upper H LEU 62 - QG2 VAL 69 5.45 20 0.12 0.23 ++++++++++++++*+++++ peak 8485 Upper HB2 LEU 62 - H ARG 65 4.67 20 0.14 0.17 +++++++++++++++++++* peak 8538 HB3 LEU 62 - H ARG 65 Upper HG LEU 62 - H ARG 63 4.21 20 0.44 0.45 +++++*++++++++++++++ peak 6846 Upper H ARG 63 - HG2 ARG 63 3.38 18 0.10 0.19 ++++++++++++++* ++ + peak 6852 Upper HA ARG 63 - HG3 ARG 63 3.66 18 0.12 0.17 +++++++*+++++++ ++ + peak 2042 Upper HB2 ARG 63 - H GLU 64 3.51 20 0.23 0.26 +++++++*++++++++++++ peak 6865 HB3 ARG 63 - H GLU 64 Upper HB2 ARG 63 - HG3 GLU 64 4.23 16 0.05 0.34 ++++++ + ++ + *+++++ peak 8503 HB3 ARG 63 - HG3 GLU 64 Upper H GLU 64 - HB2 GLU 64 3.51 20 0.18 0.20 ++++++++++++++*+++++ peak 6871 Upper H GLU 64 - HA ARG 65 4.19 20 0.19 0.25 ++++++++++++++*+++++ peak 8498 Upper H GLU 64 - H ARG 66 3.93 20 0.14 0.20 +++++++*++++++++++++ peak 8508 Upper HA GLU 64 - HD3 ARG 65 4.97 8 0.01 0.04 + + + ++* + + peak 8535 Upper HB3 GLU 64 - H ARG 66 3.54 19 0.06 0.13 +++++++*++++++ +++++ peak 6902 H ARG 66 - HB3 ARG 66 Upper HG2 GLU 64 - HE ARG 66 5.70 12 0.03 0.06 ++++ +*+ + +++ + peak 8523 Upper HG3 GLU 64 - HG2 ARG 66 5.46 19 0.20 0.47 +++++++ ++++++*+++++ peak 8549 HG3 GLU 64 - HG3 ARG 66 Upper HA ARG 65 - HD2 ARG 65 4.33 7 0.02 0.05 + + * +++ + peak 2145 Upper HB2 ARG 65 - H ARG 66 4.23 20 0.15 0.18 ++++++++++++++++++*+ peak 6894 Upper HB3 ARG 65 - HD3 ARG 65 3.95 7 0.02 0.05 + + + +*+ + peak 2196 Upper HG2 ARG 65 - H ARG 66 4.62 20 0.25 0.39 +++++++++++*++++++++ peak 6897 Upper H ARG 66 - H VAL 67 2.42 20 0.91 0.96 ++++++++++++++*+++++ peak 6907 Upper HA ARG 66 - HE ARG 66 4.61 20 0.19 0.59 +++++++++*++++++++++ peak 8555 Upper HA ARG 66 - HB VAL 67 4.64 20 0.09 0.10 +++++++*++++++++++++ peak 8569 Upper HA ARG 66 - QG1 VAL 67 5.10 20 0.44 0.44 ++++++++++++++*+++++ peak 8570 Upper HB2 ARG 66 - H VAL 67 4.00 20 0.53 0.55 +++++*++++++++++++++ peak 2219 Upper HB2 ARG 66 - H HIS 68 4.12 20 0.25 0.31 ++++++++++++++*+++++ peak 8594 Upper HB3 ARG 66 - H VAL 67 3.95 20 0.17 0.21 ++++++++++++++*+++++ peak 2228 Upper HB3 ARG 66 - HA HIS 68 4.50 20 0.80 0.82 +++++++++++*++++++++ peak 8600 Upper HG2 ARG 66 - H VAL 67 3.97 20 0.41 0.43 ++++*+++++++++++++++ peak 6914 HG3 ARG 66 - H VAL 67 Upper HG2 ARG 66 - H HIS 68 4.49 18 0.09 0.14 +++++++ +++*++ +++++ peak 8595 HG3 ARG 66 - H HIS 68 Upper HD3 ARG 66 - H VAL 67 5.91 19 0.09 0.14 +++++++++ ++++++++*+ peak 2264 Upper H VAL 67 - QG1 VAL 67 3.67 20 0.08 0.08 +++++++++++*++++++++ peak 6919 Upper QG2 VAL 67 - H HIS 68 3.73 20 0.11 0.13 +++++++*++++++++++++ peak 6927 Upper HB2 HIS 68 - H VAL 69 3.46 17 0.06 0.10 +++++ + ++++* ++++++ peak 6938 HB3 HIS 68 - H VAL 69 Upper HB2 HIS 68 - QG2 THR 70 3.51 19 0.13 0.18 +++++++*+++++++ ++++ peak 7666 HB3 HIS 68 - QG2 THR 70 QG2 THR 70 - HB3 ASP 73 Upper HB2 HIS 68 - QG2 THR 70 3.77 11 0.03 0.11 +++++* +++ ++ peak 8593 HB3 HIS 68 - QG2 THR 70 Upper QG2 THR 70 - H ASP 73 4.29 20 0.06 0.11 +++++++++++++++*++++ peak 8947 Upper H GLN 71 - HG2 GLN 71 4.07 20 0.21 0.40 +*++++++++++++++++++ peak 6964 Upper H GLN 71 - HG3 GLN 71 4.19 20 0.18 0.38 +++++++++++*++++++++ peak 6965 Upper HA GLN 71 - HG2 GLN 71 3.75 13 0.04 0.16 +++++ +*+ + ++ + + peak 2353 Upper HB3 GLN 71 - H GLU 72 3.85 18 0.08 0.11 +++++++++ + +++++++* peak 6990 Upper HG2 GLN 71 - HE21 GLN 71 3.98 10 0.05 0.11 + ++* + + ++ + + peak 6975 Upper HG3 GLN 71 - HG2 GLU 75 4.64 12 0.08 0.17 ++*++ +++ ++ + + peak 9007 Upper HA GLU 72 - HA ASP 73 4.34 20 0.39 0.43 +++++++++++++++*++++ peak 8716 Upper HA GLU 72 - H GLU 75 3.79 15 0.10 0.18 +++++++++ ++ +*++ peak 7034 Upper HA ASP 73 - H MET 76 3.76 10 0.04 0.10 + +*++++++ + peak 7053 Upper HA ASP 73 - H ALA 77 4.26 20 0.18 0.23 ++++++++++++*+++++++ peak 7071 Upper HB3 ASP 73 - HB2 PHE 74 3.88 20 0.34 0.45 +++++++++++++++*++++ peak 8948 Upper HA PHE 74 - H MET 76 4.10 15 0.06 0.19 ++ +++ +++++++*+ + peak 7055 Upper H MET 76 - HB2 MET 76 3.28 20 0.06 0.10 ++++++++*+++++++++++ peak 7063 Upper H MET 76 - HG2 MET 76 3.99 20 0.08 0.12 ++++++*+++++++++++++ peak 2548 Upper HA MET 76 - HG2 MET 76 3.49 20 0.07 0.09 ++++++++*+++++++++++ peak 2524 Upper HA MET 76 - H ALA 79 3.35 17 0.07 0.12 + +++++++++++*++ ++ peak 7102 Upper QE MET 76 - HB2 LYS 80 3.31 15 0.02 0.04 ++*+ ++ + + +++++++ peak 8797 Upper HA ALA 77 - HG2 LYS 80 5.31 10 0.05 0.13 +++ * + + + + + + peak 8880 Upper HA ALA 77 - HG3 LYS 80 5.19 9 0.06 0.17 ++ + ++ ++ +* peak 8881 Upper QG1 VAL 78 - HB VAL 81 3.52 16 0.07 0.24 + ++++ +++ +++* ++++ peak 8862 QG1 VAL 78 - QE MET 82 Upper QG1 VAL 78 - QE MET 82 4.39 9 0.06 0.26 + + + +* ++ ++ peak 8915 Upper QG2 VAL 78 - QG1 VAL 81 4.67 20 0.22 0.31 ++++++*+++++++++++++ peak 8900 Upper HA ALA 79 - HB2 MET 82 4.49 14 0.08 0.18 +++ +*++ + ++ ++++ peak 2616 Upper QB ALA 79 - HA GLN 83 4.66 7 0.03 0.20 + + ++ * + + peak 8937 HA GLN 83 - HG2 LYS 84 HA GLN 83 - HG3 LYS 84 Upper QB ALA 79 - HG2 GLN 83 5.28 8 0.02 0.10 ++ +++ * ++ peak 8933 QB ALA 79 - HG3 GLN 83 Upper H LYS 80 - HG2 LYS 80 4.15 13 0.11 0.23 +++ +++ ++++ * + + peak 7125 Upper HA LYS 80 - QG2 VAL 81 4.83 10 0.02 0.08 +++ * + + +++ + peak 8876 Upper HB2 LYS 80 - QG2 VAL 81 4.53 20 0.19 0.26 ++++++++*+++++++++++ peak 8877 Upper QG1 VAL 81 - HB2 MET 82 4.61 7 0.02 0.13 ++ + + + + * peak 8895 QG1 VAL 81 - HB3 MET 82 Upper QG1 VAL 81 - QE MET 82 4.31 12 0.05 0.13 *++++ + +++ +++ peak 8916 Upper QG2 VAL 81 - H MET 82 3.75 20 0.13 0.24 +++*++++++++++++++++ peak 2748 Upper H MET 82 - HB2 MET 82 3.38 16 0.15 0.23 +++ ++++++ +*+ ++++ peak 7164 Upper HB2 MET 82 - H GLN 83 3.65 11 0.07 0.23 ++ ++ + *++ +++ peak 7173 Upper HB3 MET 82 - QE MET 82 3.35 7 0.09 0.32 + * ++ + ++ peak 2794 Upper H LYS 84 - HG2 LYS 84 3.89 7 0.02 0.15 + + ++ * + + peak 7215 H LYS 84 - HG3 LYS 84 Upper HA LYS 84 - HA ASP 85 4.02 20 0.32 0.38 +++*++++++++++++++++ peak 8939 Upper HB3 LYS 84 - H ASP 85 3.82 13 0.06 0.33 +++* ++ +++++ ++ peak 7225 VdW HG3 ARG 16 - C ARG 16 2.50 11 0.19 0.37 +++ +++ ++ + +* VdW CG2 ILE 33 - C ILE 33 2.90 20 0.33 0.33 ++++*+++++++++++++++ VdW CD LYS 37 - C LYS 37 3.10 10 0.18 0.25 +++ ++++ * ++ VdW CG1 VAL 53 - C VAL 53 2.90 20 0.24 0.27 +++++++++++++*++++++ Angle PHI GLY 58 -74.40 -50.60 20 5.97 6.47 +++++++*++++++++++++ Angle PHI VAL 67 -110.00 -54.00 17 5.46 7.54 +++++++ +++++ *+++ + 296 violated distance restraints. 4 violated van der Waals restraints. 2 violated angle restraints. RMSDs for residues 12..82: Average backbone RMSD to mean : 0.24 +/- 0.05 A (0.16..0.38 A; 20 structures) Average heavy atom RMSD to mean : 0.80 +/- 0.09 A (0.67..0.99 A; 20 structures)