Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 35.98 475 0.0408 0.95 8 26.4 0.33 6 1.5840 8.06 2 36.06 461 0.0412 0.96 8 24.7 0.24 4 1.6337 9.60 3 36.30 477 0.0409 0.96 13 26.4 0.31 4 1.5323 9.51 4 36.71 485 0.0416 1.01 8 25.5 0.27 5 1.7092 9.73 5 37.10 473 0.0414 0.94 12 26.4 0.27 4 1.6273 9.19 6 37.37 492 0.0415 0.92 12 26.5 0.32 4 1.5253 10.02 7 37.52 492 0.0418 0.92 11 26.9 0.24 5 1.5999 9.83 8 37.56 473 0.0415 0.93 15 26.7 0.45 4 1.6227 9.25 9 37.60 466 0.0421 0.97 9 25.7 0.24 3 1.5694 10.63 10 37.61 478 0.0416 0.95 16 27.4 0.31 4 1.6441 9.56 11 37.68 486 0.0421 1.01 10 25.9 0.26 3 1.4654 8.42 12 37.81 485 0.0424 1.01 8 24.7 0.31 5 1.4543 8.32 13 37.88 493 0.0417 0.94 14 27.3 0.45 5 1.7015 10.35 14 37.90 492 0.0417 0.94 16 26.0 0.45 5 1.6453 9.40 15 37.97 487 0.0419 0.95 18 26.9 0.34 4 1.6035 8.43 16 38.27 481 0.0412 0.97 20 29.4 0.45 5 1.5093 8.63 17 38.43 484 0.0423 1.03 15 27.0 0.28 6 1.5251 8.90 18 38.51 456 0.0421 0.94 19 26.5 0.31 3 1.5779 8.26 19 38.53 490 0.0420 1.04 17 26.6 0.31 6 1.7668 9.87 20 38.78 472 0.0423 1.01 15 27.0 0.34 4 1.6336 9.97 Ave 37.58 480 0.0417 0.97 13 26.5 0.32 4 1.5965 9.30 +/- 0.79 10 0.0004 0.04 4 1.0 0.07 1 0.0782 0.73 Min 35.98 456 0.0408 0.92 8 24.7 0.24 3 1.4543 8.06 Max 38.78 493 0.0424 1.04 20 29.4 0.45 6 1.7668 10.63 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA MET 1 - QD2 LEU 2 5.05 9 0.04 0.13 ++++ + * ++ + peak 8010 Upper HA MET 1 - HA ASN 51 4.73 16 0.05 0.15 + +++++++ +*++++++ peak 8003 Upper HA MET 1 - HA ILE 52 4.79 20 0.35 0.56 +++++++++++++++++*++ peak 8004 Upper HB2 MET 1 - QD2 LEU 2 4.38 7 0.04 0.24 + + + *++ + peak 10352 QD2 LEU 70 - HB2 LYS 73 QD2 LEU 70 - HB3 LYS 73 Upper HB2 MET 1 - QD2 LEU 3 5.27 12 0.04 0.12 + ++++ *++ + + ++ peak 8011 Upper HG2 MET 1 - QD2 LEU 2 4.27 19 0.32 0.63 +++++++++++++++ +*++ peak 8058 QD2 LEU 2 - HB3 GLN 50 Upper HG2 MET 1 - QD2 LEU 3 4.09 15 0.10 0.35 + +++++ ++*++++++ peak 8018 Upper HG3 MET 1 - HA ILE 52 5.85 15 0.06 0.24 + +++++++ ++*+ +++ peak 8035 Upper QE MET 1 - QD1 LEU 3 4.44 17 0.08 0.22 + ++++*+++ ++++ ++++ peak 8025 Upper QE MET 1 - HD22 ASN 51 5.60 6 0.01 0.08 + * + + ++ peak 8036 Upper HA LEU 2 - QD2 LEU 2 3.19 11 0.17 0.35 +*++ + ++++ ++ peak 77 Upper HG LEU 2 - HG3 GLU 48 4.43 17 0.18 0.39 +++++++++++++*+ ++ peak 10183 HG2 LYS 47 - HG3 GLU 48 Upper QD1 LEU 2 - HB2 GLN 50 4.98 10 0.16 0.55 ++ * ++ +++++ peak 10629 Upper QD1 LEU 2 - HG3 GLN 50 5.35 8 0.04 0.16 + +++ + * ++ peak 10626 Upper QD2 LEU 2 - H LEU 3 3.95 19 0.46 0.58 ++++++++++*++++ ++++ peak 83 Upper QD2 LEU 2 - HG3 GLU 48 4.56 6 0.04 0.27 ++ ++*+ peak 9043 Upper QD2 LEU 2 - HG2 GLN 50 6.39 6 0.04 0.22 + ++ * ++ peak 9098 Upper QD2 LEU 2 - HB2 ASN 51 5.37 7 0.01 0.04 +++ + * + + peak 10636 HB2 ASN 51 - QG2 ILE 52 Upper QD2 LEU 2 - HD21 ASN 51 5.51 9 0.12 0.35 + +* ++ ++ ++ peak 10128 Upper QD2 LEU 2 - HD22 ASN 51 5.69 11 0.13 0.25 + ++++ ++++ + * peak 9127 Upper QD2 LEU 2 - HG13 ILE 52 3.42 16 0.25 0.71 ++++++ *+ ++++ ++++ peak 12040 Upper H LEU 3 - QD2 LEU 3 4.50 9 0.03 0.12 ++ + + +++ +* peak 6028 Upper QD1 LEU 3 - H TYR 4 5.04 7 0.01 0.07 ++ + +++* peak 6038 Upper QD1 LEU 3 - H LYS 53 5.44 11 0.03 0.11 ++ ++ + + + + * ++ peak 9181 Upper QD1 LEU 3 - HD3 LYS 53 5.55 6 0.05 0.35 + + + + + * peak 9194 Upper QD1 LEU 3 - H GLU 99 5.27 16 0.07 0.16 + ++ ++++*+ +++ ++++ peak 10084 Upper QD2 LEU 3 - H LYS 53 4.06 6 0.04 0.18 ++ +++ * peak 9182 Upper QD2 LEU 3 - HE2 LYS 53 3.98 9 0.05 0.16 ++ ++* + + + + peak 9198 QD2 LEU 3 - HE3 LYS 53 Upper QD2 LEU 3 - HB2 SER 97 4.76 19 0.12 0.20 ++++++ *++++++++++++ peak 8089 Upper H TYR 4 - H LEU 55 4.45 6 0.03 0.15 +++ + + * peak 9293 Upper QD TYR 4 - QD1 LEU 6 5.49 15 0.06 0.31 ++++ + ++ +++++* ++ peak 8213 Upper QD TYR 4 - QG2 ILE 52 3.33 20 0.44 0.54 +++++++++++++*++++++ peak 9143 QE TYR 4 - QG2 ILE 52 Upper QE TYR 4 - H ILE 52 5.62 20 0.45 0.53 +++++++++++++++*++++ peak 9137 Upper H VAL 5 - H GLU 28 4.80 20 0.11 0.23 ++++++++++++++++*+++ peak 8163 Upper H VAL 5 - HB3 GLU 28 5.03 7 0.02 0.07 + + +* + ++ peak 10490 Upper HB VAL 5 - QB ALA 18 4.49 8 0.02 0.07 ++++ + *+ + peak 8486 HB3 LEU 14 - QB ALA 18 QB ALA 18 - HB2 ARG 19 Upper QG2 VAL 5 - H GLU 28 5.25 10 0.03 0.10 + + ++ + ++ *++ peak 8168 Upper QG2 VAL 5 - H ARG 30 5.02 15 0.08 0.22 +++++ + +++ ++*+++ peak 8714 Upper QG2 VAL 5 - QD1 LEU 55 3.71 20 0.36 0.53 ++++++*+++++++++++++ peak 8197 Upper H LEU 6 - HB3 LEU 6 3.62 19 0.12 0.16 +*++ +++++++++++++++ peak 6065 Upper H LEU 6 - HB3 ARG 30 5.59 13 0.04 0.09 ++++ + *+ ++ ++ + + peak 8233 Upper H LEU 6 - HB3 LEU 55 4.75 6 0.11 0.55 + + + ++ * peak 10371 Upper H LEU 6 - QG2 ILE 56 4.24 20 0.14 0.27 +++++++++++*++++++++ peak 8232 Upper HB2 LEU 6 - QG1 VAL 32 4.04 20 0.09 0.15 +++++++++++++*++++++ peak 8943 QG1 VAL 32 - QG2 THR 34 Upper HB2 LEU 6 - QG2 VAL 32 3.45 19 0.18 0.28 +++++++++++++++ +++* peak 10337 Upper HB3 LEU 6 - QG1 VAL 32 4.40 20 0.15 0.22 +++*++++++++++++++++ peak 8946 Upper HG LEU 6 - QG2 VAL 32 3.77 20 0.27 0.31 +*++++++++++++++++++ peak 10159 Upper QD1 LEU 6 - H ILE 7 4.72 19 0.26 0.35 +++++++++++++++ +++* peak 232 H ILE 7 - QD2 LEU 57 Upper QD1 LEU 6 - H TYR 41 4.35 9 0.03 0.11 ++*++ + + + + peak 8869 Upper QD1 LEU 6 - H LEU 42 3.44 20 0.18 0.22 ++++++++++++++++*+++ peak 6677 H LEU 42 - QD2 LEU 42 Upper H ILE 7 - HG12 ILE 7 4.40 16 0.08 0.25 +++++ + ++++++*+++ peak 257 Upper H ILE 7 - HG13 ILE 7 4.01 20 0.57 0.59 ++*+++++++++++++++++ peak 6082 Upper H ILE 7 - HB THR 31 4.88 20 0.24 0.35 +++++++++++++++++++* peak 8252 Upper H ILE 7 - HB VAL 32 5.04 8 0.04 0.19 * ++ +++ ++ peak 8270 Upper HA ILE 7 - HB ILE 8 4.50 8 0.02 0.06 * ++++ + ++ peak 8273 HA ILE 7 - HB VAL 32 Upper HB ILE 7 - H ILE 8 4.20 19 0.04 0.15 +++++++++++++++*+++ peak 6088 Upper HB ILE 7 - QG2 THR 31 3.57 20 0.17 0.24 +++++++++++++++*++++ peak 8732 Upper HB ILE 7 - H LEU 57 3.55 20 0.25 0.30 +++++++++++++*++++++ peak 6939 H LEU 57 - HG LEU 57 Upper HB ILE 7 - HG12 ILE 93 5.60 20 0.19 0.35 +++++++++++++++*++++ peak 10999 Upper QG2 ILE 7 - HB2 SER 9 3.87 19 0.09 0.22 ++++++++++++*+ +++++ peak 8267 Upper QG2 ILE 7 - HB3 SER 9 4.07 20 0.17 0.21 +++++++*++++++++++++ peak 8265 Upper QG2 ILE 7 - HG LEU 14 4.89 20 0.36 0.56 ++++++++++++++*+++++ peak 10398 Upper QG2 ILE 7 - QD1 ILE 15 2.40 20 0.10 0.19 ++++++++++++++*+++++ peak 680 QG2 ILE 15 - QD1 ILE 15 Upper HG12 ILE 7 - HB2 SER 9 5.33 6 0.04 0.21 +++ * + + peak 8321 Upper HG12 ILE 7 - H ALA 18 5.85 20 0.21 0.33 +++++++++++++*++++++ peak 8247 Upper HG13 ILE 7 - H SER 9 3.84 20 0.27 0.31 ++++++++++*+++++++++ peak 6106 Upper QD1 ILE 7 - QD1 ILE 15 3.79 12 0.04 0.10 +++++ ++ ++ ++ * peak 8469 Upper QD1 ILE 7 - HB3 LEU 57 4.20 8 0.02 0.07 ++ * + ++++ peak 8287 Upper HA ILE 8 - QG2 VAL 32 4.56 20 0.12 0.26 ++++++++++++++++*+++ peak 10163 Upper HB ILE 8 - H SER 9 4.24 20 0.16 0.29 +++*++++++++++++++++ peak 6103 Upper QG2 ILE 8 - H ASN 60 5.17 11 0.05 0.15 + + ++*+ + +++ + peak 9419 Upper HG12 ILE 8 - H SER 9 4.52 20 0.28 0.34 ++++++*+++++++++++++ peak 6105 Upper HG13 ILE 8 - HG2 GLU 63 5.60 14 0.06 0.16 *+++ ++++ + ++++ + peak 10426 Upper QD1 ILE 8 - H THR 34 5.12 12 0.06 0.20 ++*+ + +++ ++++ peak 8751 Upper QD1 ILE 8 - HA LEU 38 4.12 18 0.07 0.15 ++++++++ ++++ +++*++ peak 8855 HA LEU 38 - QD1 ILE 56 Upper H SER 9 - QD2 LEU 14 4.03 20 0.20 0.25 +++++++++++++++*++++ peak 6107 Upper H SER 9 - QG2 THR 31 4.62 19 0.09 0.15 ++++*++++++++ ++++++ peak 8314 Upper H SER 9 - HG3 LYS 33 5.07 8 0.04 0.12 + + + * +++ + peak 8315 Upper HA SER 9 - HB2 ASN 10 5.07 8 0.05 0.26 + ++ + ++ +* peak 8354 Upper HA SER 9 - HB3 ASN 10 5.35 12 0.12 0.35 ++ +++ + ++* +++ peak 8352 Upper HA SER 9 - H ASP 11 3.92 19 0.13 0.18 ++++++++++++++ +++*+ peak 10387 Upper HB2 SER 9 - HB ILE 15 4.64 13 0.06 0.15 +*+++++ ++ + + ++ peak 8320 HB2 SER 9 - HG12 ILE 15 Upper HB3 SER 9 - H SER 59 5.43 14 0.11 0.24 +++++++ ++ *+ + ++ peak 9402 H SER 59 - HA GLU 63 Upper HB2 ASN 10 - H ASP 11 3.60 11 0.04 0.11 ++ +++ * ++ +++ peak 6138 Upper HB2 ASN 10 - HB2 ASP 11 5.00 12 0.04 0.09 +* +++ + +++ +++ peak 8360 Upper HB2 ASN 10 - QD1 ILE 15 4.99 20 0.16 0.33 ++++++++++++++*+++++ peak 8357 Upper HB3 ASN 10 - HD21 ASN 10 3.77 6 0.01 0.05 *+ ++ ++ peak 6127 Upper HB3 ASN 10 - HA ASP 11 5.52 6 0.01 0.05 + +* + + + peak 8353 Upper HB3 ASN 10 - HB2 ASP 11 5.49 8 0.03 0.18 + ++ + ++ +* peak 8358 Upper H ASP 11 - H LYS 12 3.89 20 0.32 0.35 +++++++++*++++++++++ peak 6145 Upper H ASP 11 - HB2 LEU 14 5.06 9 0.03 0.11 ++++ + * + ++ peak 8371 Upper H ASP 11 - QD1 LEU 14 4.65 20 0.47 0.58 +++++++++++++++++++* peak 8398 Upper H LYS 12 - HG3 LYS 12 3.73 9 0.04 0.17 +*++ + +++ + peak 6155 Upper HB2 LYS 12 - H GLU 16 4.04 20 0.15 0.30 +++++++++++*++++++++ peak 8475 H GLU 16 - HB3 ARG 19 Upper HG3 LYS 12 - H LYS 13 5.07 9 0.03 0.11 +++++ *+ + + peak 6168 Upper H LYS 13 - HA LEU 14 5.31 16 0.04 0.06 +++++ ++ ++ * ++++++ peak 8389 Upper HA LYS 13 - H GLU 16 3.67 20 0.22 0.33 ++++++++++++++++*+++ peak 6226 Upper HB2 LYS 13 - HA LEU 14 3.48 16 0.05 0.08 +++++++ + +++ ++++* peak 3867 HA GLU 88 - HG3 GLU 88 Upper H LEU 14 - HG LEU 14 4.22 20 0.22 0.24 ++++++++++++++*+++++ peak 6200 Upper H LEU 14 - HB ILE 15 3.97 20 0.53 0.63 +++++*++++++++++++++ peak 6194 Upper H LEU 14 - H GLU 16 4.07 17 0.15 0.25 +++++ +*+++ + ++++++ peak 6204 Upper HA LEU 14 - QG2 VAL 83 5.27 18 0.06 0.12 +++++++ +++*++ +++++ peak 9826 QG2 VAL 83 - HA GLU 88 Upper HB2 LEU 14 - H ILE 15 3.78 20 0.22 0.30 ++++++++++++++++++*+ peak 6211 Upper HB2 LEU 14 - HG3 PRO 86 5.09 19 0.29 0.40 +++++*++++++++ +++++ peak 12221 Upper QD1 LEU 14 - HB3 GLU 17 4.63 6 0.04 0.18 + + * ++ + peak 10429 QD2 LEU 14 - HB3 GLU 17 Upper QD1 LEU 14 - HG3 GLU 17 4.29 15 0.05 0.12 + ++ ++++++++ +* ++ peak 10431 HG3 GLU 48 - QD1 ILE 52 Upper QD1 LEU 14 - HB THR 84 5.11 20 0.24 0.34 +++++++++++++++++++* peak 9835 Upper QD1 LEU 14 - HA ALA 89 4.35 20 0.50 0.62 +++++++++++++++++++* peak 9930 QD2 LEU 14 - HA ALA 89 Upper QD1 LEU 14 - H LYS 90 5.27 19 0.13 0.29 ++++++++++++++ +*+++ peak 9943 QD2 LEU 14 - H LYS 90 Upper QD2 LEU 14 - QB ALA 18 3.49 15 0.07 0.19 + +++ ++ +++*+ ++++ peak 12013 QD2 LEU 14 - HB2 LEU 57 Upper QD2 LEU 14 - HB VAL 83 4.27 11 0.03 0.09 +++ ++ + +*+ + + peak 10407 QD2 LEU 14 - HB2 PRO 86 QD2 LEU 14 - HB3 PRO 86 Upper QD2 LEU 14 - QG2 VAL 83 3.17 20 0.13 0.24 ++++++++++++*+++++++ peak 10403 Upper QD2 LEU 14 - HD3 PRO 86 4.68 20 0.27 0.32 ++++++++++++++++++*+ peak 12018 Upper H ILE 15 - QG2 ILE 15 3.27 20 0.43 0.47 ++++++++++++++*+++++ peak 6218 Upper H ILE 15 - H GLU 16 2.40 17 0.06 0.11 ++++++++ ++ * ++++++ peak 6241 H GLU 16 - H GLU 17 Upper HA ILE 15 - QD1 ILE 15 3.66 17 0.06 0.12 ++++++++++++ ++ + +* peak 678 Upper HB ILE 15 - H ALA 18 4.70 20 0.75 0.83 ++++*+++++++++++++++ peak 10390 Upper QG2 ILE 15 - HB3 ARG 19 3.31 9 0.09 0.27 + ++ + ++ *+ + peak 12205 QG2 ILE 8 - HB VAL 32 Upper HG13 ILE 15 - H GLU 16 3.87 7 0.02 0.10 +++ * + + + peak 6235 QD1 ILE 15 - H GLU 16 Upper H GLU 16 - HB3 GLU 16 3.04 17 0.46 0.55 +++++ ++++* + ++++++ peak 6238 Upper H GLU 16 - H ALA 18 3.97 19 0.06 0.11 +++++++++++++ +++*++ peak 6264 Upper H GLU 16 - HG3 ARG 19 3.64 10 0.06 0.20 + ++ +++ *+ + + peak 6752 H ARG 46 - HG2 ARG 46 H ARG 46 - HG3 ARG 46 Upper HA GLU 16 - HA ARG 19 4.20 20 0.27 0.37 +++++++++++*++++++++ peak 11086 HA ARG 19 - HA LYS 20 Upper HB2 GLU 16 - HG2 LYS 20 3.90 20 0.24 0.47 ++++++++*+++++++++++ peak 10462 HB3 GLU 35 - HB2 LEU 38 Upper HB2 GLU 16 - HG3 LYS 20 3.50 10 0.04 0.18 ++ + ++++ * ++ peak 12058 HB2 GLU 16 - HD2 LYS 20 HB2 GLU 16 - HD3 LYS 20 HB2 GLU 23 - HD2 LYS 24 HB3 GLU 35 - HG LEU 70 Upper HB2 GLU 16 - HD2 LYS 20 3.88 11 0.08 0.37 * +++ +++ + +++ peak 12146 HB2 GLU 16 - HD3 LYS 20 HB3 GLU 88 - HB3 ARG 91 Upper HB3 GLU 16 - H GLU 17 3.55 13 0.06 0.35 ++ + ++* + + +++++ peak 710 Upper HB3 GLU 16 - HD2 ARG 19 5.99 10 0.04 0.11 + *++ + + + +++ peak 8525 HB3 GLU 16 - HD3 ARG 19 Upper H GLU 17 - HG3 GLU 17 3.34 14 0.06 0.12 ++*+ +++++ ++ ++ + peak 6258 Upper H GLU 17 - HD2 LYS 20 4.26 7 0.05 0.21 * ++ +++ + peak 1724 H GLU 17 - HD3 LYS 20 H LYS 39 - HD2 LYS 39 H LYS 39 - HD3 LYS 39 Upper HG2 GLU 17 - HG2 PRO 86 4.22 15 0.10 0.23 ++*+ +++++ ++ ++ ++ peak 10436 Upper QB ALA 18 - H ALA 89 4.87 20 0.22 0.31 ++++++++++++++*+++++ peak 10976 Upper H ARG 19 - H GLU 23 5.71 20 0.43 0.56 +++++++++++*++++++++ peak 8500 Upper HB2 ARG 19 - H LYS 20 3.00 13 0.08 0.22 +++ +++ +++ +++* peak 6307 H LYS 20 - HB2 LYS 20 Upper HG2 ARG 19 - H LYS 20 4.71 7 0.07 0.23 * + ++ + + + peak 6302 Upper HG3 ARG 19 - H LYS 20 4.30 19 0.07 0.13 +++*++++ +++++++++++ peak 6303 Upper HG3 ARG 19 - QB ALA 22 4.83 12 0.05 0.14 ++++++ ++ *++ + peak 10456 Upper HD3 ARG 19 - HG2 LYS 20 5.47 6 0.01 0.07 + +*++ + peak 8523 HD2 ARG 19 - HG LEU 29 Upper H LYS 20 - H ALA 22 4.49 17 0.05 0.10 ++++*++ ++++++ +++ + peak 6343 Upper HA LYS 20 - H ALA 22 4.62 20 0.18 0.21 ++++++++++++++++++*+ peak 6344 Upper HA LYS 20 - H LYS 24 3.66 20 0.12 0.14 +++++++++++*++++++++ peak 6372 HA PRO 86 - H GLU 88 Upper HG3 LYS 20 - H MET 21 4.00 10 0.06 0.32 +++* + ++ + ++ peak 6329 HD2 LYS 20 - H MET 21 HD3 LYS 20 - H MET 21 Upper HE2 LYS 20 - H MET 21 5.69 10 0.04 0.11 ++ *+ + + ++ ++ peak 936 HE3 LYS 20 - H MET 21 Upper H MET 21 - HG2 MET 21 3.99 18 0.05 0.18 ++ +++++++++++++ +*+ peak 6335 Upper H MET 21 - QE MET 21 3.43 20 0.80 0.91 ++++++++++++++++++*+ peak 6337 Upper HA MET 21 - HD3 LYS 24 4.09 10 0.07 0.17 + +++ ++ ++*+ peak 11063 Upper HG2 MET 21 - H ALA 22 4.77 20 0.11 0.14 +++++++*++++++++++++ peak 6349 Upper HG2 MET 21 - H LYS 94 4.74 15 0.06 0.15 ++++ + +++*++ ++++ peak 8534 Upper QE MET 21 - H ALA 22 3.66 19 0.09 0.13 ++++++++++++++++*+ + peak 6351 Upper QE MET 21 - H LYS 24 2.89 20 0.23 0.25 +++++++++++++++++++* peak 7394 HB2 GLU 23 - H LYS 24 H GLU 88 - HB3 GLU 88 Upper QE MET 21 - HA LYS 24 4.52 20 0.57 0.61 ++*+++++++++++++++++ peak 8540 Upper QE MET 21 - HG2 LYS 24 3.38 13 0.03 0.08 + +++++ +++ + +* + peak 10443 QE MET 21 - HD2 LYS 94 QE MET 21 - HD3 LYS 94 Upper QE MET 21 - QD1 LEU 29 4.92 20 0.47 0.51 ++++++++++++++*+++++ peak 10445 Upper QE MET 21 - H ARG 91 5.13 20 0.53 0.61 +++++++++++++++*++++ peak 8539 Upper H ALA 22 - HA GLU 23 5.28 20 0.17 0.20 ++++++++++++++++++*+ peak 10446 Upper H ALA 22 - QB ALA 25 4.53 20 0.28 0.38 ++++++++++++++++*+++ peak 8570 Upper H ALA 22 - HB3 LEU 29 4.93 7 0.02 0.08 ++ ++ * + + peak 8571 Upper HA ALA 22 - H LEU 27 3.94 18 0.10 0.18 ++++++++++++++ +++ * peak 8638 Upper HA ALA 22 - HB3 LEU 27 4.67 15 0.04 0.10 ++ + ++++++++ +*+ + peak 8639 Upper QB ALA 22 - HA ASN 26 4.73 20 0.11 0.15 ++++++++++++++++++*+ peak 8626 HA ASN 26 - HB2 LEU 27 Upper QB ALA 22 - H GLU 28 3.98 9 0.02 0.05 + ++ + ++* + + peak 6449 HB2 LEU 27 - H GLU 28 Upper H GLU 23 - HB2 GLU 23 3.36 20 0.23 0.24 +++++++++++*++++++++ peak 6365 Upper H GLU 23 - HB3 LEU 29 4.71 18 0.06 0.21 +++++++++++*+++ ++ + peak 10458 Upper HA GLU 23 - HG2 GLU 23 3.39 20 0.18 0.26 ++++++++++++++*+++++ peak 1016 Upper HA GLU 23 - H ALA 25 3.89 7 0.02 0.06 + +++ *++ peak 6396 Upper HG3 GLU 23 - HB3 LEU 29 4.43 20 0.14 0.19 +++++++++++*++++++++ peak 10464 Upper H LYS 24 - HG2 LYS 24 3.86 15 0.16 0.32 ++++++ +*++ ++++ + peak 6385 Upper H LYS 24 - HD2 LYS 24 4.15 8 0.03 0.09 * +++ + + ++ peak 6388 H LYS 24 - HD3 LYS 24 HG2 PRO 86 - H GLU 88 H GLU 88 - HB3 ARG 91 Upper HA LYS 24 - HD2 LYS 24 3.60 8 0.03 0.09 + *++ + + ++ peak 1118 HA LYS 24 - HD3 LYS 24 Upper HA LYS 24 - HE2 LYS 24 3.82 8 0.06 0.16 + +++ + + *+ peak 12306 HA LYS 24 - HE3 LYS 24 Upper HG3 LYS 24 - H ALA 25 4.95 19 0.18 0.30 +++++++++++ +++*++++ peak 6402 Upper HD2 LYS 24 - H ALA 25 4.87 8 0.06 0.22 + +++ + * ++ peak 6404 HD3 LYS 24 - H ALA 25 Upper H ALA 25 - HA ASN 26 4.33 20 0.13 0.16 +++++++++++++++++*++ peak 12294 Upper H ALA 25 - HG LEU 27 4.25 20 0.11 0.17 +++++++++*++++++++++ peak 6401 Upper HA ALA 25 - H LEU 27 4.98 19 0.07 0.13 +++++++++ ++++++*+++ peak 8605 Upper QB ALA 25 - HA ASN 26 4.77 20 0.07 0.09 +++++*++++++++++++++ peak 8627 Upper QB ALA 25 - HD22 ASN 26 5.92 10 0.05 0.15 *++ ++++ + + + peak 8632 Upper QB ALA 25 - HA SER 97 4.06 12 0.07 0.18 ++ +++++ ++ +* + peak 10069 Upper H ASN 26 - HB2 ASN 26 3.59 9 0.03 0.08 + ++ + ++ +* + peak 6415 Upper H ASN 26 - HB3 ASN 26 3.71 20 0.19 0.27 +++++++++++++++++*++ peak 6416 Upper HB2 ASN 26 - H LEU 27 4.38 10 0.10 0.21 *++ ++++ + + + peak 6435 Upper HB3 ASN 26 - H LEU 27 4.28 10 0.09 0.20 + ++ + +* +++ + peak 6436 Upper H LEU 27 - H GLU 28 3.58 20 0.74 0.77 +*++++++++++++++++++ peak 6445 Upper HB2 LEU 27 - H GLU 28 4.10 19 0.07 0.10 + ++++++*+++++++++++ peak 1195 Upper QD1 LEU 27 - H GLU 28 4.54 20 0.31 0.40 ++++++++*+++++++++++ peak 1227 Upper QD1 LEU 27 - HG12 ILE 93 5.37 7 0.02 0.10 + * + + + + + peak 10485 Upper QD2 LEU 27 - QD PHE 96 4.06 8 0.04 0.21 + ++ + ++ *+ peak 8647 Upper QD2 LEU 27 - QE PHE 96 4.26 14 0.07 0.16 +*+++++ +++ ++++ peak 8646 Upper HB2 GLU 28 - H LEU 29 4.09 6 0.01 0.03 * + + + ++ peak 6463 Upper H LEU 29 - HG2 ARG 30 5.96 16 0.07 0.32 ++++ +++ +++++* +++ peak 8665 Upper QD2 LEU 29 - H THR 31 3.93 20 0.07 0.19 ++++*+++++++++++++++ peak 12050 Upper QD2 LEU 29 - HB THR 31 5.02 20 0.23 0.28 +++++++++++*++++++++ peak 8725 Upper HB2 ARG 30 - H TYR 41 6.21 20 0.43 0.56 ++++++++*+++++++++++ peak 10509 Upper HB THR 31 - HB VAL 32 5.24 20 0.27 0.34 +++++++++++++++*++++ peak 8728 Upper HA VAL 32 - H THR 34 3.72 20 0.12 0.17 +++++++++++++++++++* peak 8764 Upper HA VAL 32 - H GLU 37 5.31 12 0.04 0.12 + ++ +++ *+++ ++ peak 8825 Upper HB VAL 32 - HB3 LEU 38 4.06 16 0.06 0.14 +++ ++++ ++ +++*+ ++ peak 10158 Upper QG2 VAL 32 - HG2 GLU 37 4.94 12 0.06 0.17 + ++ +*++ ++++ + peak 8845 Upper QG2 VAL 32 - HG3 GLU 37 4.93 19 0.08 0.17 ++++++++++*+ +++++++ peak 8850 HG3 GLU 37 - QD2 LEU 38 Upper HA LYS 33 - HG2 LYS 33 3.60 20 0.13 0.14 +++++++++++*++++++++ peak 1417 Upper HA LYS 33 - HD3 LYS 33 3.98 14 0.04 0.10 + *+ +++++++ +++ + peak 1420 Upper HA LYS 33 - QE TYR 41 6.50 20 0.37 0.44 ++++++++++++++++*+++ peak 14608 Upper HG2 LYS 33 - QG2 THR 34 3.82 20 0.15 0.25 ++++++++++*+++++++++ peak 8755 Upper HG3 LYS 33 - H THR 34 4.32 16 0.04 0.13 +++++++ +*+ ++++ ++ peak 6535 Upper HD2 LYS 33 - H THR 34 5.12 7 0.02 0.16 + ++ + ++* peak 6537 HD3 LYS 33 - H THR 34 Upper HE2 LYS 33 - QG2 THR 34 5.41 18 0.07 0.14 +++++*+++ +++ ++++++ peak 8761 HE3 LYS 33 - QG2 THR 34 Upper H THR 34 - HA GLU 37 5.21 20 0.13 0.17 +++*++++++++++++++++ peak 8806 Upper H THR 34 - HB3 GLU 37 3.47 8 0.04 0.30 + + *+ +++ + peak 8753 H THR 34 - HG3 GLU 37 Upper H THR 34 - HB3 GLU 37 4.00 20 0.25 0.35 ++++++*+++++++++++++ peak 8810 Upper H THR 34 - HG2 GLU 37 4.20 13 0.09 0.18 + ++ +++++ *+++ + peak 8754 Upper HB THR 34 - H GLU 37 4.30 20 0.32 0.47 +++++++++*++++++++++ peak 8822 Upper QG2 THR 34 - H ASP 36 4.05 20 0.22 0.28 +*++++++++++++++++++ peak 8782 Upper H GLU 35 - HG2 GLU 35 3.75 16 0.18 0.28 ++++++ +++ +++*+ ++ peak 6553 H GLU 35 - HG3 GLU 35 Upper HA GLU 35 - HB2 LYS 66 4.08 11 0.06 0.16 +++ + + +++* ++ peak 2884 HA GLU 63 - HB2 LYS 66 Upper HB3 GLU 35 - H ASP 36 3.63 20 0.22 0.39 +++++++++*++++++++++ peak 6559 H ASP 36 - HG3 GLU 37 Upper HB3 GLU 35 - HB3 LEU 70 4.92 12 0.09 0.26 ++++++ + + *++ + peak 10275 HB2 GLU 69 - HB3 LEU 70 HB3 GLU 69 - HB3 LEU 70 Upper HG2 GLU 35 - HD2 LYS 39 4.01 18 0.23 0.39 +++++ ++++++++++* ++ peak 10533 HG3 GLU 35 - HD2 LYS 39 Upper HG2 GLU 35 - HD2 LYS 66 4.89 13 0.09 0.27 ++ +++++++ +++* peak 12289 Upper HG3 GLU 35 - HG3 LYS 39 3.88 18 0.24 0.63 ++++ +++++*+ +++++++ peak 10532 Upper H ASP 36 - H LEU 38 4.38 10 0.02 0.09 ++++ *+ + ++ + peak 8772 Upper H ASP 36 - HB2 LEU 38 5.07 20 0.41 0.51 +++++++++++++*++++++ peak 8781 H ASP 36 - HG LEU 38 Upper H ASP 36 - H LYS 39 4.47 20 0.27 0.31 ++++*+++++++++++++++ peak 10556 Upper HA ASP 36 - HB2 LYS 39 3.68 9 0.03 0.10 * ++ + + ++ + + peak 10537 Upper HA ASP 36 - HB3 LYS 39 3.48 7 0.05 0.24 + ++ * + + + peak 2857 HA ASP 65 - HB2 LYS 68 HA ASP 65 - HB3 LYS 68 Upper HA ASP 36 - HE2 LYS 39 4.27 17 0.17 0.32 +*++ +++++++ + +++++ peak 10564 HA ASP 36 - HE3 LYS 39 Upper H GLU 37 - HG2 GLU 37 3.43 7 0.05 0.50 + + *+ + + + peak 6574 Upper H GLU 37 - HG LEU 38 3.97 20 0.24 0.30 *+++++++++++++++++++ peak 2826 H LEU 64 - HG LEU 64 Upper HA GLU 37 - HA LYS 40 3.98 20 0.46 0.48 +++++*++++++++++++++ peak 10552 HA LEU 42 - HA GLU 43 Upper HA GLU 37 - HB3 LYS 40 3.64 19 0.23 0.43 +*++++++ +++++++++++ peak 1794 Upper HA GLU 37 - HG2 LYS 40 4.77 10 0.04 0.15 + ++ + +*+ + + + peak 8835 Upper HB2 GLU 37 - QD2 LEU 38 4.14 20 0.28 0.38 ++++*+++++++++++++++ peak 8837 Upper HB3 GLU 37 - H LEU 38 3.20 18 0.09 0.14 + ++++++*++++++ ++++ peak 6582 HG3 GLU 37 - H LEU 38 Upper HG2 GLU 37 - H LEU 38 4.60 20 0.21 0.40 +++++++++*++++++++++ peak 6583 Upper HG2 GLU 37 - HG3 LYS 40 5.77 9 0.11 0.33 + + +++ +++ * peak 11067 Upper HG3 GLU 37 - HB2 LYS 40 4.84 18 0.22 0.37 ++*++++++ +++++ ++++ peak 8846 Upper HG3 GLU 37 - QE TYR 41 4.44 20 0.32 0.39 +++++*++++++++++++++ peak 8815 Upper H LEU 38 - HA LYS 39 5.24 20 0.19 0.22 +++++++++*++++++++++ peak 10547 Upper H LEU 38 - HB2 LYS 39 4.83 16 0.07 0.13 + +* +++++++ + +++++ peak 8853 Upper H LEU 38 - H LYS 40 4.00 18 0.05 0.10 ++++*++++++++ ++++ + peak 6616 Upper H LEU 38 - HB2 LYS 40 4.75 7 0.04 0.20 * + + +++ + peak 8852 H LEU 38 - HB3 LYS 40 Upper HA LEU 38 - HB2 TYR 41 4.37 20 0.55 0.66 ++++++++++++++*+++++ peak 1882 Upper HB2 LEU 38 - H LYS 40 3.90 19 0.22 0.42 ++++++++ +++++++*+++ peak 6634 H LYS 40 - HD3 LYS 40 Upper QD1 LEU 38 - HB2 TYR 41 5.02 14 0.05 0.16 + ++++++* ++++ ++ peak 10549 Upper QD1 LEU 38 - H LYS 68 4.67 16 0.08 0.18 ++++ +++ + ++++ +*++ peak 9530 H LYS 68 - QD1 LEU 70 Upper H LYS 39 - HG3 LYS 39 4.05 16 0.16 0.41 + ++ *++++++ + +++++ peak 1713 Upper H LYS 39 - HD2 LYS 39 4.00 20 0.11 0.26 ++++++++++++*+++++++ peak 6609 H LYS 39 - HB2 LYS 40 Upper H LYS 39 - HD2 LYS 39 4.57 8 0.06 0.40 ++ + ++ *++ peak 1735 H LYS 39 - HD3 LYS 39 Upper H LYS 39 - QE MET 74 4.71 20 0.21 0.38 ++++++++++++++++*+++ peak 3373 Upper HA LYS 39 - QD1 LEU 70 3.56 10 0.07 0.25 +* + + + + ++ ++ peak 8952 HA LYS 39 - QD2 LEU 70 Upper HA LYS 39 - QD2 LEU 70 4.06 16 0.09 0.24 +++++ ++ +++++*++ + peak 10822 Upper HB2 LYS 39 - H LYS 40 3.54 11 0.07 0.16 + ++ + + * + ++ ++ peak 6620 Upper HG2 LYS 39 - QD1 LEU 42 3.23 20 0.28 0.52 +*++++++++++++++++++ peak 10570 Upper HG2 LYS 39 - QD1 LEU 70 3.63 11 0.10 0.45 + + ++++++ + *+ peak 10569 HG2 LYS 39 - QD2 LEU 70 Upper HG3 LYS 39 - HG3 GLU 43 5.29 14 0.25 0.42 + +++ + + +*++++ ++ peak 10574 Upper HD3 LYS 39 - HG2 GLU 43 4.29 20 0.27 0.49 +++++++++++++++++*++ peak 12308 Upper H LYS 40 - HB3 LYS 40 3.31 7 0.02 0.09 * + + +++ + peak 1795 Upper H LYS 40 - HG2 LYS 40 4.27 13 0.10 0.18 + ++ *++++ ++++ + peak 6631 Upper H LYS 40 - HG3 LYS 40 3.67 13 0.15 0.97 + ++ +++*+ ++++ + peak 6632 Upper H LYS 40 - HG2 GLU 43 4.37 15 0.12 0.21 + +*+ +++ +++++++ + peak 1983 HG2 GLU 43 - H GLU 44 Upper HB3 LYS 40 - H TYR 41 3.81 20 0.18 0.23 ++++*+++++++++++++++ peak 1805 Upper HB3 LYS 40 - H LEU 42 4.62 20 0.85 0.95 +++++++++++++++*++++ peak 8914 Upper H TYR 41 - HG LEU 42 4.40 20 0.16 0.26 ++++++++++++++++++*+ peak 8882 Upper HA TYR 41 - H GLU 43 4.02 20 0.23 0.35 +++++++++++++++*++++ peak 6684 Upper QD TYR 41 - H GLU 44 5.48 18 0.12 0.19 ++++++++++++*+++++ peak 8984 Upper QD TYR 41 - HB2 GLU 44 4.56 7 0.01 0.06 + *++ ++ + peak 8988 QD TYR 41 - HB3 GLU 44 Upper H LEU 42 - QD1 LEU 42 3.59 12 0.05 0.16 ++ + ++++++ + *+ peak 6676 Upper H LEU 42 - HG2 GLU 43 4.86 11 0.03 0.11 + +*+ + + +++ + + peak 10591 Upper HA LEU 42 - QE MET 74 3.73 20 0.23 0.35 ++++++++*+++++++++++ peak 10343 Upper HB3 LEU 42 - HG13 ILE 76 4.30 20 0.12 0.21 ++++*+++++++++++++++ peak 10285 HG2 LYS 90 - HG3 ARG 91 Upper QD1 LEU 42 - H GLU 43 4.47 18 0.13 0.29 +++++ ++ ++++++++++* peak 6690 Upper QD1 LEU 42 - HG12 ILE 76 4.15 20 0.19 0.29 ++++++++++++++++++*+ peak 9667 Upper QD2 LEU 42 - H GLU 44 5.19 6 0.02 0.08 + + ++* + peak 8974 H GLU 44 - QD1 ILE 76 Upper QD2 LEU 42 - H GLN 72 4.34 20 0.20 0.32 +++++++++++*++++++++ peak 10847 H GLN 72 - QG1 VAL 78 Upper QD2 LEU 42 - HG13 ILE 76 3.86 20 0.20 0.31 ++++*+++++++++++++++ peak 12083 Upper H GLU 43 - HB2 GLU 43 3.26 20 0.33 0.34 ++++++++++++++++*+++ peak 6693 Upper H GLU 43 - H PHE 45 4.02 12 0.06 0.16 +++++++* + ++ + peak 6698 Upper HA GLU 43 - H GLU 44 3.42 20 0.12 0.13 ++++++*+++++++++++++ peak 6705 Upper HA GLU 43 - HD2 ARG 46 4.49 16 0.08 0.19 ++ +++ *++++ +++++ + peak 10170 HD2 ARG 46 - HB3 SER 49 Upper HA GLU 43 - HG3 MET 74 5.00 10 0.03 0.14 + + + ++ + ++ +* peak 9611 HA ALA 71 - HG3 MET 74 Upper HB2 GLU 43 - H GLU 44 3.57 19 0.08 0.15 ++ ++++++++++++++*++ peak 6706 Upper HG2 GLU 43 - HD3 ARG 46 5.25 6 0.01 0.05 +* + ++ + peak 11072 Upper HG3 GLU 43 - H GLU 44 3.80 18 0.07 0.16 ++++++++ ++++++++ *+ peak 6714 H GLU 44 - HG3 GLU 44 Upper H GLU 44 - HG2 GLU 44 3.80 18 0.14 0.33 ++ +++++++*+++++++ + peak 6713 Upper HA GLU 44 - HB2 LYS 47 4.55 20 0.36 0.48 +++++++++++++++++++* peak 2133 Upper HB3 GLU 44 - HG2 LYS 47 4.21 18 0.10 0.23 ++++++ +++ *++++++++ peak 10434 HB2 GLU 35 - HG3 LYS 66 Upper HG3 GLU 44 - HD2 LYS 47 3.84 8 0.05 0.19 + + ++* + + + peak 10187 HD2 LYS 47 - HG2 GLU 48 HG3 GLU 44 - HD3 LYS 47 Upper HA PHE 45 - HB2 GLU 48 5.22 19 0.24 0.47 +++++*+ ++++++++++++ peak 10620 Upper QD PHE 45 - QD1 ILE 76 4.61 8 0.03 0.17 + + + ++ * ++ peak 9642 Upper H ARG 46 - HG2 ARG 46 4.35 10 0.08 0.22 * ++ +++ ++ + + peak 2086 Upper H ARG 46 - HG2 ARG 46 3.53 10 0.16 0.42 + ++ +++ *+ + + peak 6751 H ARG 46 - HG3 ARG 46 Upper H ARG 46 - HG3 ARG 46 4.16 8 0.05 0.29 + * ++ ++ + + peak 2095 Upper HA ARG 46 - HD2 ARG 46 4.34 9 0.06 0.28 + + ++ +++ +* peak 2105 Upper HA ARG 46 - HD3 ARG 46 4.49 12 0.12 0.44 + ++ +++ ++ ++ *+ peak 2114 Upper HA ARG 46 - QD1 ILE 52 4.07 20 0.21 0.43 +++++++++++++++*++++ peak 9512 Upper HG2 ARG 46 - H LYS 47 4.23 12 0.07 0.25 ++++ ++++ +*+ + peak 6765 HG3 ARG 46 - H LYS 47 Upper HD2 ARG 46 - HB ILE 76 5.86 6 0.04 0.29 + ++ + + * peak 9015 Upper HD3 ARG 46 - HA MET 74 4.96 8 0.04 0.23 + + +* ++ + + peak 9013 Upper H LYS 47 - HB2 LYS 47 3.49 20 0.09 0.10 ++*+++++++++++++++++ peak 2134 Upper H LYS 47 - HD2 LYS 47 3.94 8 0.04 0.27 * + +++ + + + peak 6775 H LYS 47 - HD3 LYS 47 Upper H LYS 47 - HA GLU 48 5.10 20 0.19 0.26 ++++++*+++++++++++++ peak 12339 Upper HB2 LYS 47 - H GLU 48 3.64 19 0.19 0.46 +++++++++++++ +++*++ peak 2144 Upper HG3 LYS 47 - H GLU 48 4.83 6 0.02 0.08 + ++ *+ + peak 6785 Upper HE2 LYS 47 - H GLU 48 5.09 10 0.04 0.16 ++*+++ + + + + peak 2222 HE3 LYS 47 - H GLU 48 Upper H GLU 48 - HG3 GLU 48 3.91 16 0.29 0.79 ++++ ++++++*++++ + peak 6794 Upper HA GLU 48 - HA SER 49 4.26 20 0.08 0.11 +++++++++++++++*++++ peak 9075 HA SER 49 - HA GLN 50 Upper HB2 GLU 48 - H SER 49 4.06 7 0.03 0.19 +* +++++ peak 6799 HG2 GLU 48 - H SER 49 Upper HB2 GLU 48 - HB3 ASN 51 4.72 20 0.52 0.59 +++++++++++++*++++++ peak 9114 Upper HB3 GLU 48 - H SER 49 3.81 19 0.10 0.21 +++++++++++++*+++ ++ peak 10299 H SER 85 - HB3 GLU 88 Upper HG2 GLU 48 - H SER 49 4.84 10 0.06 0.34 *+ + + ++ ++ ++ peak 2250 Upper HG3 GLU 48 - H GLN 50 5.23 19 0.25 0.70 +++++*+ ++++++++++++ peak 11027 Upper HG3 GLU 48 - QG2 ILE 52 5.39 7 0.08 0.60 ++ + * +++ peak 9167 Upper HA SER 49 - HB3 GLN 50 5.19 20 0.30 0.49 ++++++++++++*+++++++ peak 9051 Upper HA SER 49 - HG2 GLN 50 5.35 9 0.05 0.50 ++ + +*++++ peak 9049 HA SER 49 - HG3 GLN 50 Upper HB3 SER 49 - H ASN 51 5.37 20 0.25 0.44 +++++++++++*++++++++ peak 9108 Upper HB3 SER 49 - HB ILE 52 5.87 6 0.02 0.08 + + + + + * peak 9069 Upper HB3 SER 49 - QD1 ILE 52 5.66 10 0.05 0.25 +++ + +++ + *+ peak 9073 Upper HB3 SER 49 - QG2 ILE 76 4.67 17 0.10 0.20 +*+++++++++++++++ peak 9071 Upper HA GLN 50 - HB3 ASN 51 5.40 18 0.27 0.45 +*+++++ +++++++ ++++ peak 12284 Upper H ASN 51 - HB2 ASN 51 3.77 20 0.22 0.26 ++*+++++++++++++++++ peak 6835 Upper H ASN 51 - HG2 LYS 53 5.69 20 0.32 0.40 +*++++++++++++++++++ peak 9106 Upper HB2 ASN 51 - HD22 ASN 51 3.81 11 0.12 0.25 + *+++ ++++ + + peak 6849 Upper HB2 ASN 51 - H ILE 52 4.36 19 0.15 0.22 +*+++++++++++++ ++++ peak 6855 Upper H ILE 52 - HG12 ILE 52 3.82 20 0.71 0.75 +++++++++++++++++++* peak 6862 Upper H ILE 52 - HG13 ILE 52 3.88 13 0.06 0.14 +*++ +++++++ + + peak 6863 H ILE 52 - HG2 LYS 53 Upper H ILE 52 - QD1 ILE 52 4.36 20 0.11 0.13 ++++++++++++++++*+++ peak 6864 Upper QG2 ILE 52 - HG2 LYS 53 3.96 20 0.27 0.41 +*++++++++++++++++++ peak 10852 Upper HG13 ILE 52 - QG2 VAL 54 4.13 17 0.30 0.68 +++ +++* + +++++++++ peak 10208 Upper H LYS 53 - HD2 LYS 53 5.06 8 0.03 0.13 +++ + + +*+ peak 2447 HD2 LYS 53 - H VAL 54 Upper HA LYS 53 - HB3 ASP 77 4.50 20 0.19 0.32 +++*++++++++++++++++ peak 9678 Upper HB2 LYS 53 - H VAL 54 3.48 9 0.09 0.25 ++* + + + +++ peak 6887 Upper HG2 LYS 53 - HD3 LYS 53 2.40 11 0.06 0.12 + ++ ++ +++++* peak 2433 HG3 LYS 53 - HD3 LYS 53 Upper HG2 LYS 53 - H VAL 54 3.95 20 0.45 0.63 ++++++++++*+++++++++ peak 6891 HG3 LYS 53 - H VAL 54 Upper HB VAL 54 - H VAL 78 5.38 7 0.03 0.18 ++ + * +++ peak 9684 Upper QG2 VAL 54 - H LEU 55 3.96 13 0.06 0.18 ++ + ++ + + +++* ++ peak 6904 Upper HA LEU 55 - HG2 ARG 79 4.31 16 0.25 0.43 ++ +*++ ++++++++++ peak 12199 HA LEU 55 - HG3 ARG 79 Upper HA LEU 55 - QE PHE 96 3.99 14 0.09 0.38 ++++* ++++ + ++ + + peak 10669 Upper HB3 LEU 55 - H ILE 56 4.27 19 0.18 0.25 ++++++*++++++++++ ++ peak 6917 Upper HB3 LEU 55 - HD3 ARG 79 5.69 8 0.05 0.23 ++ + ++ *+ + peak 10911 HG LEU 55 - HD3 ARG 79 Upper QD1 LEU 55 - H ILE 56 3.38 15 0.07 0.13 *+++++++ +++++++ peak 6919 Upper QD1 LEU 55 - QD1 LEU 57 3.23 18 0.13 0.22 +++*++++++++++++++ peak 10211 QD1 LEU 57 - HG2 ARG 81 Upper QD1 LEU 55 - QG2 THR 80 4.19 20 0.40 0.63 +++++++++++++++++++* peak 10917 QG2 THR 80 - HG2 ARG 81 Upper QD1 LEU 55 - HD3 ARG 81 5.42 7 0.02 0.09 + *+ + + ++ peak 9253 Upper QD1 LEU 55 - H PHE 96 4.85 19 0.12 0.30 ++++++++++++++++*++ peak 10045 Upper QD2 LEU 55 - H ILE 56 4.87 14 0.09 0.25 ++++ *++++++ + + + peak 6920 Upper QD2 LEU 55 - QD1 LEU 57 3.30 6 0.02 0.09 + + + ++ * peak 10212 Upper H ILE 56 - HB THR 80 5.43 20 0.22 0.37 +++++++++++*++++++++ peak 9702 Upper HB ILE 56 - H LEU 57 4.06 13 0.05 0.12 + + ++ ++ +*+++++ peak 6931 Upper HB ILE 56 - HB THR 80 4.29 19 0.13 0.25 +++++++++ +*++++++++ peak 9719 HB THR 80 - HD2 ARG 81 Upper HG12 ILE 56 - H LEU 57 4.93 20 0.24 0.33 +++++++++*++++++++++ peak 2584 Upper HG12 ILE 56 - H THR 80 3.80 17 0.21 0.36 ++++*++++++++ +++ + peak 7302 HG2 ARG 79 - H THR 80 HG3 ARG 79 - H THR 80 Upper HG12 ILE 56 - QG2 THR 80 3.76 8 0.02 0.08 + + + + + +*+ peak 12206 Upper H LEU 57 - QD1 LEU 57 4.32 20 0.20 0.22 +++++++++++++++++++* peak 2641 Upper HA LEU 57 - HB VAL 83 5.98 20 0.23 0.40 +++++++++++++*++++++ peak 9361 Upper HB3 LEU 57 - H VAL 58 4.42 20 0.06 0.07 +++*++++++++++++++++ peak 6947 Upper HB3 LEU 57 - HB VAL 83 5.87 20 0.45 0.55 +++++++++++++++++++* peak 10215 Upper HG LEU 57 - H VAL 58 5.54 20 0.06 0.09 ++*+++++++++++++++++ peak 2632 Upper QD1 LEU 57 - H VAL 58 3.83 20 0.10 0.32 ++++++++++++++*+++++ peak 2648 Upper QD1 LEU 57 - HD3 ARG 81 4.89 16 0.07 0.17 +++++++ * ++++++++ peak 9746 QD2 LEU 64 - HD3 ARG 81 Upper QD2 LEU 57 - H VAL 83 4.79 20 0.17 0.26 +++++++++*++++++++++ peak 9802 Upper HA VAL 58 - H ASN 60 4.12 20 0.09 0.12 +++++++++*++++++++++ peak 9422 Upper HA VAL 58 - HB3 LEU 64 5.38 17 0.08 0.13 ++++++++*++++++ ++ peak 9370 HA VAL 58 - HD2 LYS 82 Upper QG1 VAL 58 - H SER 59 3.57 20 0.16 0.21 +++++++++++++*++++++ peak 6961 Upper QG1 VAL 58 - H ASP 65 4.12 18 0.06 0.12 + +++++++ +*++++++++ peak 7053 QD1 LEU 64 - H ASP 65 Upper QG1 VAL 58 - H LYS 66 4.86 20 0.13 0.22 +++++++++++++*++++++ peak 9507 QD1 LEU 64 - H LYS 66 Upper QG1 VAL 58 - HG2 LYS 82 3.92 20 0.41 0.44 *+++++++++++++++++++ peak 9761 Upper QG1 VAL 58 - HE2 LYS 82 5.55 7 0.03 0.15 + ++ ++ * + peak 12332 QD1 LEU 64 - HE2 LYS 82 Upper H ASN 60 - HA GLU 63 5.49 17 0.07 0.12 ++++++++*++++ +++ + peak 10722 Upper H ASN 60 - HB2 GLU 63 3.66 20 0.17 0.24 +++++++++++++++++*++ peak 9413 Upper H ASN 60 - HB2 LYS 82 5.34 20 0.12 0.16 ++++++++++++++++++*+ peak 9416 Upper HA ASN 60 - HD21 ASN 60 4.28 20 0.18 0.30 +++++++++++*++++++++ peak 2692 Upper HA ASN 60 - HD22 ASN 60 4.74 20 0.11 0.20 +++++++++++*++++++++ peak 6985 Upper HA ASN 60 - HD2 LYS 82 4.13 19 0.13 0.21 +++++++++*++++++++ + peak 10581 Upper HD22 ASN 60 - H GLU 63 5.03 20 0.21 0.43 *+++++++++++++++++++ peak 9440 Upper HA ASP 61 - HA GLU 62 4.54 20 0.26 0.27 ++*+++++++++++++++++ peak 10743 Upper HA ASP 61 - HB3 LEU 64 3.93 20 0.15 0.34 *+++++++++++++++++++ peak 9481 HB3 LEU 64 - HA ARG 81 Upper H GLU 62 - HB2 GLU 62 3.13 20 0.13 0.30 +++++++++++*++++++++ peak 7006 Upper H GLU 62 - HG2 GLU 62 3.45 10 0.04 0.19 + *+ ++ ++++ + peak 7009 H GLU 62 - HG3 GLU 62 H GLU 62 - HG2 GLU 63 Upper H GLU 62 - HA GLU 63 5.13 20 0.25 0.29 +++++++++++++++++*++ peak 10741 Upper H GLU 62 - HG2 LYS 66 5.11 20 0.71 0.81 +++*++++++++++++++++ peak 10739 Upper HA GLU 62 - H LYS 66 3.45 19 0.10 0.15 +++++++++*+++++++++ peak 7060 Upper HB2 GLU 62 - H ASP 65 5.00 20 0.16 0.23 ++++++++++++++++++*+ peak 10767 Upper H GLU 63 - HB2 GLU 63 3.51 20 0.07 0.08 +++++++++++*++++++++ peak 2772 Upper HA GLU 63 - H LYS 66 3.84 16 0.06 0.18 *+++++++++ ++++ + + peak 7061 Upper HA GLU 63 - HG2 LYS 66 4.03 6 0.03 0.14 + ++ * ++ peak 9459 HA GLU 63 - HG3 LYS 66 Upper HB3 GLU 63 - HB3 LEU 64 4.60 14 0.03 0.10 + + +++++* ++ + +++ peak 10747 Upper HB3 GLU 63 - H ASP 65 4.74 20 0.32 0.37 +++++++++++++*++++++ peak 10766 Upper H LEU 64 - QD1 LEU 64 4.39 9 0.02 0.07 * + ++++ + ++ peak 2842 Upper H LEU 64 - H LYS 66 4.07 17 0.06 0.18 +++ +++++*+ ++++ +++ peak 7062 Upper HA LEU 64 - QD2 LEU 64 3.97 16 0.04 0.07 ++ +++++*++++++ ++ peak 2805 Upper HA LEU 64 - H LYS 68 3.79 20 0.28 0.42 ++++++++++++++++++*+ peak 7099 Upper HB3 LEU 64 - H ASP 65 3.24 18 0.08 0.15 * +++++++ ++++++++++ peak 7051 HG LEU 64 - H ASP 65 Upper HB3 LEU 64 - H ASP 65 4.08 9 0.03 0.07 + + + +*++ + + peak 2825 Upper QD1 LEU 64 - HE2 LYS 68 4.47 10 0.03 0.15 ++ + + +*++ + + peak 10265 QD1 LEU 64 - HE3 LYS 68 Upper QD2 LEU 64 - HG2 LYS 68 4.59 17 0.09 0.19 +++ ++++++++ + +*+++ peak 12320 Upper QD2 LEU 64 - HB3 LYS 82 4.07 6 0.02 0.11 + + *+++ peak 10253 Upper H ASP 65 - HB3 ASP 65 3.16 20 0.06 0.07 ++*+++++++++++++++++ peak 7056 Upper H ASP 65 - HB3 LYS 66 4.37 20 0.22 0.29 *+++++++++++++++++++ peak 9492 H ASP 65 - HB3 LYS 68 Upper HA ASP 65 - HB2 LYS 68 3.48 20 0.39 0.44 +++++++++*++++++++++ peak 2856 HA ASP 65 - HB3 LYS 68 Upper HB2 ASP 65 - HB3 LYS 66 5.17 20 0.15 0.20 +*++++++++++++++++++ peak 9498 HB2 ASP 65 - HB3 LYS 68 Upper HB2 ASP 65 - H LYS 68 5.69 20 0.07 0.10 +++++++++++*++++++++ peak 9487 Upper HB3 ASP 65 - HB3 LYS 66 4.76 20 0.14 0.17 ++*+++++++++++++++++ peak 9493 HB3 ASP 65 - HB3 LYS 68 Upper H LYS 66 - HB2 LYS 66 3.15 20 0.44 0.44 ++++++++++++++*+++++ peak 7069 Upper H LYS 66 - QB ALA 67 4.04 20 0.21 0.27 +++++++++*++++++++++ peak 9505 Upper H LYS 66 - QD1 LEU 70 4.86 20 0.13 0.30 +++*++++++++++++++++ peak 9506 Upper HA LYS 66 - HD3 LYS 66 3.54 6 0.31 1.04 + ++ + *+ peak 2942 Upper HB2 LYS 66 - H ALA 67 3.65 15 0.05 0.13 +++ ++++ * +++++++ peak 7086 Upper HB3 LYS 66 - HE2 LYS 66 4.05 14 0.14 0.20 +++ *+++++ ++++ + peak 2906 HB3 LYS 66 - HE3 LYS 66 Upper HG2 LYS 66 - H GLU 69 5.15 20 0.74 0.80 ++++++++++++++++*+++ peak 9537 Upper HG2 LYS 66 - HG2 GLU 69 4.93 20 0.24 0.41 +++++++++*++++++++++ peak 10798 Upper HG3 LYS 66 - QD1 LEU 70 3.59 20 0.47 0.68 +*++++++++++++++++++ peak 9517 Upper HD2 LYS 66 - H ALA 67 5.83 10 0.03 0.10 + +++ + + * ++ + peak 7090 Upper HD3 LYS 66 - H ALA 67 4.56 14 0.07 0.16 +++ ++++++ ++++ * peak 7091 H ALA 67 - HB3 LEU 70 H ALA 67 - HG LEU 70 Upper HA ALA 67 - H LYS 68 3.39 20 0.15 0.16 +++++++++*++++++++++ peak 7104 Upper HA ALA 67 - H GLU 69 4.02 20 0.53 0.62 +++*++++++++++++++++ peak 7121 Upper HA ALA 67 - HB3 LEU 70 3.91 17 0.07 0.13 +++++++++++ +*++ ++ peak 3141 HB3 LEU 70 - HA ALA 71 Upper QB ALA 67 - HA LYS 68 3.29 20 0.03 0.05 +*++++++++++++++++++ peak 2991 HA LYS 68 - HG3 LYS 68 Upper QB ALA 67 - HB THR 80 3.94 19 0.20 0.31 +++++++++*+++++++++ peak 9722 HG3 LYS 68 - HB THR 80 Upper H LYS 68 - HB2 LYS 68 3.51 20 0.11 0.11 ++++++++++++++*+++++ peak 2998 Upper H LYS 68 - HA GLU 69 4.72 20 0.36 0.37 ++++++*+++++++++++++ peak 10789 Upper HA LYS 68 - HG2 LYS 68 3.49 20 0.19 0.22 +*++++++++++++++++++ peak 2993 HA LYS 68 - HD2 LYS 68 Upper HA LYS 68 - HD2 LYS 68 4.24 6 0.03 0.12 ++ + + * + peak 3055 HA LYS 68 - HD3 LYS 68 Upper HA LYS 68 - H LEU 70 4.44 20 0.25 0.36 ++++++*+++++++++++++ peak 7142 Upper HA LYS 68 - HA GLN 72 5.27 20 0.41 0.52 +++++++++++++++++*++ peak 10791 Upper HB2 LYS 68 - H GLU 69 3.81 19 0.08 0.13 +++ +++++++++++*++++ peak 3008 Upper HB2 LYS 68 - H GLU 69 3.21 20 0.26 0.27 +++++++++++++++*++++ peak 7124 HB3 LYS 68 - H GLU 69 Upper HB2 LYS 68 - HA GLU 69 4.42 12 0.03 0.05 ++ ++++++++* + peak 10793 HB3 LYS 68 - HA GLU 69 Upper HB2 LYS 68 - H GLN 72 4.51 20 0.53 0.64 +++++++++++*++++++++ peak 9557 Upper HB3 LYS 68 - H GLU 69 3.83 20 0.06 0.13 ++++++++++++++++*+++ peak 3020 Upper HG2 LYS 68 - HA GLU 69 4.46 13 0.07 0.17 * ++ +++ +++++ ++ peak 10794 Upper HG2 LYS 68 - HG2 GLN 72 5.78 7 0.05 0.30 + + + *+ + + peak 9567 HD3 LYS 68 - HG2 GLN 72 HG2 GLN 72 - HG3 LYS 73 Upper HG2 LYS 68 - H THR 80 3.76 14 0.19 0.45 +*+++ ++ ++ + +++ + peak 7300 HB3 ARG 79 - H THR 80 Upper HG3 LYS 68 - QG2 THR 80 4.23 17 0.29 0.52 ++++++++*++++++ ++ peak 12321 Upper HD2 LYS 68 - HE21 GLN 72 5.45 15 0.03 0.11 +++ *+++++++++++ peak 9574 Upper H GLU 69 - QD1 LEU 70 4.69 20 0.07 0.13 ++++++++++*+++++++++ peak 9535 H GLU 69 - QD2 LEU 70 Upper HA GLU 69 - HG2 GLU 69 3.37 16 0.16 0.24 *+ ++++++ +++++++ + peak 3111 Upper HA GLU 69 - HB2 GLN 72 4.03 11 0.06 0.19 ++*+ +++ + + ++ peak 9560 Upper HA GLU 69 - HG2 GLN 72 4.86 12 0.06 0.20 + + + +++*+++ ++ peak 9561 HG2 GLN 72 - HA GLU 75 Upper HG2 GLU 69 - H LEU 70 3.88 20 0.63 0.69 +++*++++++++++++++++ peak 3116 Upper H LEU 70 - HB3 LEU 70 3.31 20 0.26 0.27 ++++*+++++++++++++++ peak 3142 Upper HA LEU 70 - HA ALA 71 4.26 20 0.51 0.58 +++*++++++++++++++++ peak 10831 Upper HA LEU 70 - QE MET 74 4.81 14 0.16 0.50 ++*+++ +++ + ++ ++ peak 10282 Upper HB2 LEU 70 - H LYS 73 5.38 17 0.19 0.30 + + ++++ +++++++*+++ peak 9576 Upper HB3 LEU 70 - H ALA 71 3.43 9 0.04 0.13 + ++ * + + + ++ peak 7161 Upper QD2 LEU 70 - H LYS 73 4.70 20 0.60 0.76 ++++++++++++*+++++++ peak 9577 Upper QD2 LEU 70 - HD2 LYS 73 3.88 8 0.12 0.39 + ++ +++ + * peak 10854 QD2 LEU 70 - HD3 LYS 73 Upper HA ALA 71 - HG3 MET 74 4.96 20 0.21 0.34 +++++++++++++++++++* peak 9552 Upper QB ALA 71 - HB2 GLN 72 4.88 20 0.41 0.46 +++++++++*++++++++++ peak 10846 Upper QB ALA 71 - HA VAL 78 4.66 13 0.05 0.14 ++ ++ +++++ + + *+ peak 9688 Upper H GLN 72 - HB2 GLN 72 3.09 20 0.41 0.45 +++++++++++++++++*++ peak 7172 Upper H GLN 72 - HG2 GLN 72 3.75 7 0.02 0.09 + ++* +++ peak 7174 Upper H GLN 72 - HB2 LYS 73 4.21 20 0.51 0.73 +++++++++++*++++++++ peak 9555 Upper H GLN 72 - HG3 LYS 73 4.67 7 0.13 0.44 + ++ +*+ + peak 9556 Upper H GLN 72 - H GLU 75 4.75 20 0.26 0.35 +++++++++++++++*++++ peak 10827 Upper HA GLN 72 - HA GLU 75 4.07 6 0.02 0.12 *++ + ++ peak 10833 Upper HA GLN 72 - QG2 ILE 76 5.35 20 0.37 0.56 ++++++*+++++++++++++ peak 8385 Upper HB2 GLN 72 - HG3 LYS 73 5.19 13 0.26 0.49 + + + *+++++++ ++ peak 10845 Upper HB3 GLN 72 - HB2 LYS 73 4.46 15 0.23 0.64 ++ +++++*+ ++ ++++ peak 10839 Upper HB3 GLN 72 - HG3 LYS 73 4.92 6 0.03 0.20 + + + +*+ peak 10841 Upper HG2 GLN 72 - H LYS 73 4.62 20 0.31 0.36 +++++++*++++++++++++ peak 7200 Upper H LYS 73 - HD2 LYS 73 3.98 13 0.19 0.43 ++++ ++++ + +++ * peak 7210 H LYS 73 - HD3 LYS 73 Upper HA LYS 73 - HA MET 74 4.46 20 0.17 0.24 +++++++++++++*++++++ peak 10859 Upper HB2 LYS 73 - HG2 MET 74 4.88 6 0.02 0.09 + + * + + + peak 12187 HB3 LYS 73 - HG2 MET 74 Upper H MET 74 - HG3 MET 74 3.70 8 0.07 0.24 ++++ + * ++ peak 7229 Upper H MET 74 - QE MET 74 4.59 11 0.09 0.33 + + ++ ++++*++ peak 3366 Upper HA MET 74 - QE MET 74 4.30 20 0.30 0.48 +++++++++++++++++*++ peak 3367 Upper HA MET 74 - HG13 ILE 76 5.36 7 0.03 0.21 + + * +++ + peak 10871 Upper HB2 MET 74 - H ILE 76 4.51 16 0.11 0.27 +++++ +*+ ++++++ ++ peak 9645 Upper HB2 GLU 75 - H ILE 76 3.83 18 0.05 0.11 ++++ +++++++++++* ++ peak 7252 HB3 GLU 75 - H ILE 76 Upper HB2 GLU 75 - H ILE 76 3.96 20 0.15 0.18 ++*+++++++++++++++++ peak 7249 HG2 GLU 75 - H ILE 76 Upper HG2 GLU 75 - H ILE 76 4.34 19 0.11 0.16 ++++++++++*+++++ +++ peak 3401 HG3 GLU 75 - H ILE 76 Upper H ILE 76 - QG2 ILE 76 3.64 20 0.23 0.28 +++++++++++++++*++++ peak 7255 Upper HA ILE 76 - HB2 ASP 77 5.05 15 0.21 0.46 +++ + + ++++++++*+ peak 9672 Upper HG12 ILE 76 - H ASP 77 5.05 8 0.04 0.23 + +* + ++ ++ peak 7265 Upper QD1 ILE 76 - HA VAL 78 6.29 20 0.18 0.28 +++++++++*++++++++++ peak 10885 Upper HA ASP 77 - HB VAL 78 5.02 20 0.80 0.86 +++++++++++++++++++* peak 9682 Upper HA ASP 77 - H ARG 79 5.54 20 0.42 0.53 +*++++++++++++++++++ peak 10331 Upper HB3 ASP 77 - H VAL 78 4.11 20 0.53 0.56 ++++++++++++++++*+++ peak 7276 Upper H VAL 78 - HB VAL 78 3.45 20 0.38 0.43 ++++++*+++++++++++++ peak 7278 Upper HB VAL 78 - QG2 THR 80 5.28 19 0.09 0.22 *+++++++++ +++++++++ peak 10288 Upper QG1 VAL 78 - H ARG 79 3.27 12 0.04 0.14 ++ ++++ * + +++ + peak 7286 QG2 VAL 78 - H ARG 79 Upper H ARG 79 - H THR 80 4.09 9 0.13 0.52 + + + + +++ +* peak 7297 Upper HA ARG 79 - HB THR 80 4.87 20 0.25 0.58 ++++++++++++++++++*+ peak 11121 Upper HA ARG 79 - QG2 THR 80 4.43 17 0.10 0.17 +++++++++++*+ +++ + peak 9711 QG2 THR 80 - HA LYS 82 Upper HB2 ARG 79 - H THR 80 3.93 18 0.46 0.67 +++++++++++++ ++++ * peak 7299 Upper H THR 80 - QG2 THR 80 3.70 13 0.03 0.07 + ++ + + + +++++* + peak 7307 Upper HA THR 80 - HG3 ARG 81 5.63 6 0.08 0.51 + ++ + +* peak 10923 Upper HB THR 80 - H ARG 81 3.94 14 0.06 0.16 *++++ +++ +++ +++ peak 3568 Upper H ARG 81 - HB2 ARG 81 3.57 18 0.20 0.28 +++++++++ *++++++ ++ peak 7315 Upper HA ARG 81 - HD2 ARG 81 4.09 11 0.04 0.24 +++ ++ + ++ ++ * peak 3620 Upper HB2 ARG 81 - HZ3 TRP 92 5.40 17 0.08 0.22 ++++++*++++++ ++++ peak 14661 Upper HB3 ARG 81 - H LYS 82 3.78 15 0.05 0.12 + + ++*++ ++++ ++++ peak 7334 H LYS 82 - HG2 LYS 82 Upper HG2 ARG 81 - H LYS 82 4.74 15 0.07 0.22 +++ ++ +++++++++* peak 7327 Upper HD2 ARG 81 - HE1 TRP 92 5.21 8 0.04 0.17 + + +* ++ + + peak 9975 Upper H LYS 82 - HG3 LYS 82 4.29 20 0.26 0.29 +++++++++++++++++*++ peak 7335 Upper H LYS 82 - HD3 LYS 82 5.40 20 0.54 0.57 ++++*+++++++++++++++ peak 7337 Upper H LYS 82 - HE3 LYS 82 4.99 10 0.02 0.07 ++++ + + + ++ * peak 9754 Upper HB2 LYS 82 - HD3 LYS 82 3.65 13 0.04 0.09 +++* ++ ++ + ++ ++ peak 3705 Upper HB2 LYS 82 - H VAL 83 4.17 20 0.15 0.18 +++++++++*++++++++++ peak 7344 H VAL 83 - QB ALA 89 Upper HG2 LYS 82 - HE2 LYS 82 4.00 11 0.04 0.11 ++++ ++ + * ++ + peak 3718 Upper HG2 LYS 82 - H VAL 83 3.67 13 0.06 0.14 ++++ +* ++ ++ ++ + peak 7346 Upper HD3 LYS 82 - H VAL 83 5.33 20 0.11 0.21 +++++++++++++++++*++ peak 7349 Upper HE2 LYS 82 - QG2 THR 84 4.47 11 0.03 0.08 ++++ *+ + + ++ + peak 9840 Upper HE3 LYS 82 - QG2 THR 84 4.54 9 0.03 0.08 + + ++ ++ * + + peak 9841 Upper HA VAL 83 - HG2 GLU 88 5.12 16 0.15 0.29 +++++++ + +++ *++++ peak 12337 Upper HB VAL 83 - HB2 SER 85 4.59 8 0.04 0.18 +++++ + + * peak 9870 HB2 SER 85 - HB3 GLU 88 Upper QG1 VAL 83 - QB ALA 89 3.35 20 0.22 0.33 +++++++++++*++++++++ peak 9810 Upper QG1 VAL 83 - HB3 ARG 91 5.12 16 0.09 0.18 ++++++++ ++ ++ + +*+ peak 9812 Upper QG2 VAL 83 - H THR 84 3.78 20 0.19 0.27 +++*++++++++++++++++ peak 7361 Upper QG2 VAL 83 - HG3 GLU 88 4.41 20 0.33 0.48 +++++++++++++*++++++ peak 9815 Upper H THR 84 - H GLU 88 5.38 19 0.09 0.21 ++++++++++++++ ++++* peak 9919 Upper HB THR 84 - H SER 85 4.21 20 0.16 0.18 +++++++++*++++++++++ peak 3769 Upper H SER 85 - H ALA 89 4.48 19 0.16 0.25 +++++++++++*++ +++++ peak 10303 Upper HA SER 85 - HG3 GLU 88 5.07 20 0.11 0.17 ++++++++++++*+++++++ peak 9866 Upper HB2 SER 85 - HB3 GLU 88 4.10 20 0.28 0.33 ++++++++++++++++*+++ peak 10306 HB3 GLU 88 - HA ALA 89 Upper HB3 PRO 86 - H LYS 90 4.36 20 0.29 0.49 ++*+++++++++++++++++ peak 9944 Upper H ASP 87 - HB2 GLU 88 4.99 20 0.21 0.26 ++++++++*+++++++++++ peak 9901 Upper H ASP 87 - H LYS 90 4.61 20 0.32 0.46 ++++++++++++++++*+++ peak 10963 Upper HA ASP 87 - H ALA 89 4.66 19 0.10 0.16 +*+++++++++ ++++++++ peak 9924 Upper HA ASP 87 - HG3 LYS 90 4.43 19 0.36 0.40 +++*++++++++++ +++++ peak 9910 Upper HB2 ASP 87 - H ALA 89 4.81 17 0.05 0.08 ++ ++++++ *+++++ +++ peak 10975 HB3 ASP 87 - H ALA 89 Upper HB3 GLU 88 - HG2 GLU 88 2.69 16 0.15 0.22 +++++++ + +++ ++++* peak 3889 Upper HB3 GLU 88 - H ARG 91 4.75 20 0.43 0.52 ++++++++++++++++++*+ peak 10990 Upper HG3 GLU 88 - HE1 TRP 92 4.89 16 0.07 0.19 ++++++* ++ ++++ +++ peak 9973 Upper QB ALA 89 - H ARG 91 4.12 20 0.33 0.42 ++*+++++++++++++++++ peak 10991 Upper H LYS 90 - HG3 LYS 90 3.50 20 0.26 0.86 ++++++++++++++*+++++ peak 7420 Upper H LYS 90 - H TRP 92 3.57 20 0.39 0.42 ++++++++++++++*+++++ peak 7453 Upper HA LYS 90 - HD2 LYS 90 4.04 20 0.29 0.39 ++*+++++++++++++++++ peak 3917 Upper HA LYS 90 - HD3 LYS 90 4.29 20 0.35 0.45 ++*+++++++++++++++++ peak 3918 Upper HG2 LYS 90 - H ARG 91 4.28 16 0.11 0.17 ++ +++*++++ ++ + +++ peak 7435 Upper HG3 LYS 90 - H ARG 91 4.29 17 0.12 0.63 +++++++++++ + ++++* peak 7436 H ARG 91 - HD3 LYS 94 Upper HD2 LYS 90 - H ARG 91 3.83 19 0.16 0.21 ++++++++++++*+ +++++ peak 7437 Upper H ARG 91 - HG2 ARG 91 4.39 20 0.10 0.13 ++++++++++++++++*+++ peak 7444 Upper HB2 ARG 91 - H TRP 92 4.09 17 0.05 0.13 +++++++ ++++++ +*+ + peak 4033 Upper HB2 ARG 91 - H TRP 92 3.42 20 0.09 0.14 ++++++++++++++++*+++ peak 7457 HG3 ARG 91 - H TRP 92 Upper HA TRP 92 - HH2 TRP 92 5.73 20 0.25 0.30 +++++++++*++++++++++ peak 9977 Upper HA TRP 92 - HB3 GLU 95 3.86 11 0.12 0.34 *+++ + ++ ++ + + peak 4093 Upper HA TRP 92 - HG2 GLU 95 5.00 7 0.07 0.30 + + * ++ ++ peak 10036 Upper H ILE 93 - HG12 ILE 93 3.62 7 0.01 0.04 ++ * ++ + + peak 7495 Upper HA ILE 93 - H SER 97 4.55 8 0.02 0.08 + + + ++* ++ peak 7565 Upper H LYS 94 - HB2 LYS 94 3.11 17 0.36 0.49 + +++++++*+++++++ + peak 7513 Upper H LYS 94 - H PHE 96 3.22 20 0.54 0.62 ++++++*+++++++++++++ peak 7522 Upper HA LYS 94 - HG3 LYS 94 3.61 10 0.04 0.10 * ++++ + + +++ peak 4175 Upper HA LYS 94 - HA GLU 95 3.80 20 0.94 0.98 ++++++++++++++++++*+ peak 11014 Upper HA LYS 94 - HB2 SER 97 3.59 17 0.16 0.43 * +++++++++++ +++++ peak 4349 Upper HA LYS 94 - HB3 SER 97 3.78 13 0.12 0.39 + +++ +++++ +*+ + peak 4355 Upper HB2 LYS 94 - H GLU 95 3.76 17 0.16 0.36 + ++++++++ +*+++++ + peak 7530 Upper HB3 LYS 94 - H GLU 95 3.40 16 0.18 0.34 + +++++++*+ + +++++ peak 7531 Upper H GLU 95 - HB2 GLU 95 3.22 9 0.14 0.35 ++ + + + *+ ++ peak 7539 Upper H GLU 95 - HB3 GLU 95 3.20 11 0.19 0.35 *+++ + ++ ++ + + peak 7540 Upper H GLU 95 - HG3 GLU 95 3.39 11 0.07 0.15 ++++ + ++ ++ + * peak 7542 Upper HB2 GLU 95 - HG2 GLU 95 2.40 20 0.27 0.46 ++++++++*+++++++++++ peak 4302 Upper HB2 GLU 95 - H PHE 96 3.63 7 0.05 0.30 + + + + *+ + peak 7552 Upper HG2 GLU 95 - H PHE 96 4.83 8 0.08 0.41 +* + + ++ ++ peak 4306 Upper HG3 GLU 95 - H PHE 96 5.09 7 0.02 0.09 + ++ + + + * peak 4313 HG3 GLU 95 - H SER 97 Upper H PHE 96 - QD PHE 96 4.11 19 0.08 0.10 +++++++++ ++++++*+++ peak 7559 Upper HA PHE 96 - QE PHE 96 4.33 20 0.25 0.43 +++++++++*++++++++++ peak 11016 Upper HB3 PHE 96 - H SER 97 4.02 8 0.05 0.22 + + *+ ++ ++ peak 7572 Upper QD PHE 96 - HA3 GLY 101 5.46 10 0.05 0.21 + ++ ++* ++ ++ peak 10095 Upper H LEU 103 - HB3 LEU 103 3.69 6 0.03 0.16 + ++ + * + peak 7650 Upper HA LEU 103 - H GLU 104 3.09 15 0.13 0.46 + ++++++ *+ ++++ ++ peak 7657 Upper HB2 LEU 103 - H GLU 104 3.86 10 0.07 0.21 ++* ++ ++ + + + peak 7660 HG LEU 103 - H GLU 104 Upper HB3 LEU 103 - H GLU 104 3.97 12 0.09 0.33 +++ +++ + ++* ++ peak 7659 Upper QD2 LEU 103 - H GLU 104 4.24 12 0.03 0.10 ++ ++ +*++ + + + + peak 7661 Upper H GLU 104 - HB3 GLU 104 3.46 8 0.04 0.12 +++*++ + + peak 7665 VdW HE1 TYR 4 - HG13 ILE 52 2.00 6 0.14 0.24 + + +*+ + VdW CG1 ILE 8 - HB VAL 32 2.60 9 0.10 0.27 + *+ + ++ ++ + VdW HA LEU 14 - HB3 PRO 86 2.00 7 0.19 0.26 + + + +*+ + VdW HB3 MET 21 - CE MET 21 2.60 7 0.19 0.21 ++ ++ + * + VdW CG GLU 35 - C GLU 35 2.90 8 0.14 0.24 + +++ + ++ * VdW CG LYS 40 - C LYS 40 2.90 18 0.21 0.23 +++++ ++ ++++++++*++ VdW CG LYS 40 - N TYR 41 3.05 6 0.11 0.23 + + ++* + VdW CG GLU 44 - C GLU 44 2.90 9 0.18 0.22 + *+ + + ++ + + VdW CA LEU 57 - CD2 LEU 57 3.00 20 0.23 0.25 ++++++++++++++*+++++ VdW HG21 VAL 58 - N LEU 64 2.45 7 0.10 0.33 * + ++++ + VdW HG LEU 64 - C LEU 64 2.50 16 0.22 0.26 +++++++++*++ + +++ VdW O LYS 68 - HB2 GLN 72 2.30 12 0.21 0.28 + + + ++*+++++ + VdW O PRO 86 - CD LYS 90 2.90 14 0.18 0.24 + +*++++++ + + +++ Angle PSI ILE 8 106.00 178.00 20 9.10 10.63 ++++++++*+++++++++++ Angle PHI LEU 42 -75.00 -51.00 10 4.56 7.74 +*+ + + + +++ + Angle PSI LEU 57 116.00 188.00 7 4.39 6.54 + *+ + + + + Angle PSI VAL 58 134.00 178.00 19 7.74 9.75 ++++++++++++* ++++++ Angle PHI ASP 87 -78.00 -54.00 16 5.50 7.17 ++ ++++++++ +* + +++ 564 violated distance restraints. 13 violated van der Waals restraints. 5 violated angle restraints. RMSDs for residues 2..98: Average backbone RMSD to mean : 0.22 +/- 0.03 A (0.17..0.29 A; 20 structures) Average heavy atom RMSD to mean : 0.72 +/- 0.06 A (0.60..0.88 A; 20 structures)