Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 46.15 399 0.0744 1.43 15 17.5 0.44 2 1.7801 13.07 2 46.60 409 0.0746 1.23 18 17.9 0.52 1 1.6396 12.50 3 46.76 405 0.0750 1.29 16 16.7 0.53 3 1.8635 13.40 4 46.97 407 0.0749 1.39 15 18.8 0.40 3 1.8812 12.98 5 47.04 418 0.0732 0.99 23 22.5 0.45 2 1.5173 9.31 6 47.09 402 0.0747 1.34 21 19.6 0.37 2 1.8577 13.73 7 47.18 411 0.0750 1.41 16 19.2 0.44 1 1.6791 12.66 8 47.28 415 0.0748 1.27 14 19.0 0.47 1 1.7061 13.59 9 47.34 390 0.0755 1.43 14 17.8 0.44 2 1.7076 12.06 10 47.41 421 0.0752 1.38 17 18.0 0.44 3 1.9365 13.89 11 47.47 412 0.0753 1.40 16 19.7 0.42 1 1.7039 12.38 12 47.65 411 0.0752 1.24 15 18.9 0.53 1 1.7149 13.27 13 47.66 405 0.0755 1.33 17 18.7 0.44 1 1.7517 13.04 14 47.70 423 0.0739 1.04 22 22.6 0.45 3 1.7131 9.47 15 47.71 428 0.0753 1.22 15 19.8 0.39 1 1.6749 13.51 16 47.75 402 0.0757 1.22 17 17.7 0.46 2 1.8010 14.07 17 47.84 397 0.0754 1.21 17 19.9 0.39 2 1.7145 12.88 18 47.94 403 0.0754 1.35 18 19.8 0.39 2 1.7438 13.02 19 48.17 412 0.0750 1.22 20 20.4 0.52 2 1.9640 14.09 20 48.23 395 0.0756 1.24 20 19.4 0.51 1 1.7388 12.72 Ave 47.40 408 0.0750 1.28 17 19.2 0.45 2 1.7545 12.78 +/- 0.51 9 0.0006 0.12 3 1.5 0.05 1 0.1030 1.25 Min 46.15 390 0.0732 0.99 14 16.7 0.37 1 1.5173 9.31 Max 48.23 428 0.0757 1.43 23 22.6 0.53 3 1.9640 14.09 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA MET 11 - QD1 LEU 12 4.41 14 0.17 0.37 +++ ++++ *+++ +++ peak 4265 QD1 LEU 12 - HA THR 13 Upper HB2 MET 11 - QE MET 11 3.40 7 0.05 0.22 + + + + ++ * peak 1137 HB3 MET 11 - QE MET 11 Upper QE MET 11 - H TYR 70 4.32 7 0.03 0.11 + * + ++ ++ peak 5590 Upper H LEU 12 - HG LEU 12 3.74 13 0.17 0.45 +*++ + + +++++ ++ peak 525 Upper H LEU 12 - QD1 LEU 12 4.17 6 0.03 0.13 + +* + + + peak 526 Upper H LEU 12 - QG2 THR 13 4.98 20 0.36 0.58 ++++++++++++*+++++++ peak 4287 Upper HB2 LEU 12 - QD1 LEU 12 3.13 6 0.01 0.05 +++ + + * peak 1189 Upper HB2 LEU 12 - HA3 GLY 16 4.98 10 0.07 0.39 +++ ++ + ++ *+ peak 4308 Upper HB3 LEU 12 - HA3 GLY 16 4.44 9 0.10 0.45 + + *+ ++ +++ peak 4309 Upper QD1 LEU 12 - HA THR 13 3.82 16 0.14 0.65 ++ +++ +++ +*++++++ peak 6152 HA THR 13 - QD1 LEU 73 Upper QD1 LEU 12 - HD3 PRO 19 4.49 7 0.12 0.66 + +++ ++ * peak 4267 Upper QD2 LEU 12 - HA3 GLY 16 4.87 6 0.03 0.26 + + * + + + peak 4312 Upper QD2 LEU 12 - HA ASN 18 3.76 10 0.08 0.32 ++ + + *++++ + peak 4258 Upper QD2 LEU 12 - HB2 ASN 18 4.45 9 0.07 0.38 ++ + + *+ + ++ peak 4274 QD2 LEU 12 - HB3 ASN 18 Upper QD2 LEU 12 - HD3 PRO 19 4.57 6 0.06 0.49 ++ * ++ + peak 4271 Upper HA THR 13 - QG2 THR 13 3.06 7 0.03 0.12 +* + + + + + peak 1204 Upper QG2 THR 13 - HB2 LYS 17 3.76 11 0.09 0.40 + ++ + +++ + +*+ peak 6028 QG2 THR 13 - HB3 LYS 17 QG2 THR 13 - HB2 LEU 73 Upper QG2 THR 13 - HG2 GLU 22 4.84 9 0.03 0.13 + + ++ + *+ ++ peak 4463 Upper QG2 THR 13 - QD2 LEU 76 4.63 11 0.05 0.17 ++ ++ ++ +*+ ++ peak 6207 Upper H LYS 17 - HG2 LYS 17 4.00 9 0.04 0.40 + ++ +*++ + + peak 1359 Upper HA LYS 17 - H ASN 18 3.27 7 0.04 0.18 + + + +* ++ peak 43 Upper HB2 LYS 17 - H ASN 18 3.53 8 0.05 0.29 + + + ++ + * + peak 45 HB3 LYS 17 - H ASN 18 Upper HB3 LYS 17 - QE MET 21 4.35 11 0.03 0.13 + +++++*++ + + peak 6123 Upper HG2 LYS 17 - H ASN 18 4.57 12 0.23 0.47 + *+ + +++ + ++ ++ peak 46 Upper HG2 LYS 17 - QE MET 21 4.28 8 0.04 0.17 ++ +++ * ++ peak 4442 HG3 LYS 17 - QE MET 21 Upper HG3 LYS 17 - H ASN 18 4.67 13 0.08 0.21 + +++ * ++++ +++ + peak 252 HG3 LYS 56 - H PHE 57 Upper HD2 LYS 17 - HB2 GLU 22 4.98 6 0.02 0.20 + + + + + * peak 6121 HD3 LYS 17 - HB2 GLU 22 Upper HB2 ASN 18 - HG3 MET 21 4.14 8 0.02 0.07 +++ ++ + +* peak 4436 HB3 ASN 18 - HG3 MET 21 Upper HB3 ASN 18 - HB2 MET 21 3.94 20 0.22 0.34 ++++++++++++++*+++++ peak 4433 HB2 MET 21 - HB3 ASN 24 Upper HA PRO 19 - HB3 GLU 22 3.80 19 0.16 0.36 ++++*+++++++++++++ + peak 4146 Upper HB2 PRO 19 - H ALA 71 5.24 12 0.04 0.11 + ++ + + ++ ++ ++* peak 5647 HG2 PRO 19 - H ALA 71 Upper HB2 PRO 19 - HA ALA 72 4.58 16 0.07 0.13 +++ +++ +++++ ++*+ + peak 5679 Upper HB2 PRO 19 - HB2 LEU 73 4.21 13 0.05 0.12 +++ + + + ++ + *+++ peak 6141 HB3 PRO 19 - HB2 LEU 73 Upper HB2 PRO 19 - QD1 LEU 73 3.38 7 0.04 0.30 +* + + ++ + peak 6146 HB3 PRO 19 - QD1 LEU 73 HG2 PRO 19 - QD1 LEU 73 Upper HG2 PRO 19 - H ALA 69 4.41 8 0.03 0.15 + +++* + + + peak 5579 HE3 LYS 68 - H ALA 69 Upper HG3 PRO 19 - H VAL 20 3.76 15 0.06 0.15 +++*+ + + ++++ ++++ peak 56 Upper HG3 PRO 19 - HB2 LEU 73 4.53 18 0.21 0.36 ++++ ++++++++ +*++++ peak 6140 Upper HG3 PRO 19 - HB3 LEU 73 4.30 18 0.10 0.17 ++++ ++++++++ +++++* peak 6138 Upper H VAL 20 - HG3 MET 21 5.57 11 0.03 0.08 + + +++ ++ ++ +* peak 4425 Upper HA VAL 20 - H LEU 23 4.24 20 0.12 0.19 ++++++++++*+++++++++ peak 4149 Upper HA VAL 20 - HB3 LEU 23 4.36 20 0.23 0.32 +++++*++++++++++++++ peak 4152 Upper QG1 VAL 20 - QE MET 21 4.29 19 0.10 0.17 +++++++*+++ ++++++++ peak 4441 Upper QG1 VAL 20 - H GLU 22 4.50 20 0.16 0.26 ++++++++++*+++++++++ peak 4447 Upper QG1 VAL 20 - HD22 ASN 24 4.31 16 0.04 0.10 + ++*++ ++++++ ++++ peak 4406 Upper QG1 VAL 20 - HD22 ASN 24 3.72 12 0.05 0.18 ++ + ++++ + ++ +* peak 4497 HD22 ASN 24 - QD1 LEU 30 Upper QG1 VAL 20 - HA LYS 65 4.87 20 0.23 0.30 +++++++++++*++++++++ peak 5456 Upper QG1 VAL 20 - HD2 LYS 68 4.18 20 0.14 0.27 ++++++++++*+++++++++ peak 4398 QG1 VAL 20 - HD3 LYS 68 Upper QG2 VAL 20 - H LYS 68 4.17 8 0.02 0.05 + ++ ++ ++* peak 5542 Upper QG2 VAL 20 - H ALA 72 3.59 14 0.06 0.11 ++*+ +++++ + ++++ peak 5669 Upper H MET 21 - HB2 MET 21 3.50 20 0.11 0.12 ++++++++++*+++++++++ peak 1513 Upper H MET 21 - HB2 MET 21 3.19 10 0.03 0.10 + + + +++ +*+ + peak 577 H MET 21 - QE MET 21 Upper HA MET 21 - HB2 ASN 24 3.42 20 0.18 0.27 ++++++++++++++++++*+ peak 4157 Upper HA MET 21 - H GLU 25 4.60 20 0.27 0.41 ++++++++++++++++++*+ peak 1038 Upper HB2 MET 21 - H GLU 22 3.21 20 0.30 0.35 +++++*++++++++++++++ peak 582 H GLU 22 - HG2 GLU 22 Upper HB2 MET 21 - H GLU 22 3.27 20 0.23 0.27 +++++++*++++++++++++ peak 244 HB2 GLN 55 - H LYS 56 Upper HG3 MET 21 - H GLU 22 4.53 20 0.16 0.21 *+++++++++++++++++++ peak 3845 Upper H GLU 22 - HG2 GLU 22 4.19 19 0.22 0.28 ++++++++++++++++++ * peak 1566 Upper H GLU 22 - HG3 GLU 22 3.38 19 0.50 0.65 +++++++++++++*++++ + peak 583 Upper HA GLU 22 - HG3 GLU 22 3.68 16 0.04 0.15 ++++*+++ ++++ + +++ peak 1573 Upper HA GLU 22 - HG3 GLU 22 3.21 20 0.37 0.44 ++++*+++++++++++++++ peak 1553 HA GLU 22 - HB3 GLU 25 Upper HA GLU 22 - H LEU 23 3.51 20 0.06 0.06 +++++++*++++++++++++ peak 72 Upper HA GLU 22 - H ASN 24 4.22 8 0.02 0.07 + +++ + * + + peak 1031 Upper HB2 GLU 22 - H ASN 24 4.90 20 0.13 0.58 ++++++++++++++++++*+ peak 4492 Upper HB3 GLU 22 - HG3 GLU 22 2.86 19 0.13 0.14 ++++*+++++++++++++ + peak 1565 Upper HB3 GLU 22 - H LEU 23 3.38 19 0.49 0.54 +++++*++++++++++++ + peak 74 Upper HB3 GLU 22 - QD1 LEU 76 3.95 20 0.15 0.24 +++++*++++++++++++++ peak 4454 Upper HB3 GLU 22 - QD2 LEU 76 4.56 16 0.10 0.21 +++ +++ * +++ ++++++ peak 4455 Upper HG2 GLU 22 - HB3 LYS 26 4.47 7 0.04 0.19 +++ + * + + peak 6119 HG2 GLU 22 - QB ALA 72 Upper HG3 GLU 22 - QB ALA 72 4.70 17 0.08 0.32 ++++ +++++++*++++ + peak 4458 Upper H LEU 23 - HG LEU 23 4.23 20 0.24 0.27 +++*++++++++++++++++ peak 588 Upper H LEU 23 - QD1 LEU 23 3.69 20 0.39 0.48 ++++*+++++++++++++++ peak 590 Upper H LEU 23 - QD2 LEU 23 3.42 20 0.75 0.79 +++++++++++++*++++++ peak 589 Upper HA LEU 23 - QD2 LEU 23 3.33 20 0.44 0.48 ++++++*+++++++++++++ peak 1583 HA LEU 23 - HD3 LYS 26 Upper HA LEU 23 - H GLU 25 3.63 20 0.19 0.27 ++++++*+++++++++++++ peak 1035 Upper HA LEU 23 - HD2 LYS 26 4.99 20 0.15 0.22 ++++++++*+++++++++++ peak 4524 Upper HA LEU 23 - HD3 LYS 26 4.82 8 0.04 0.18 + * + + ++++ peak 4525 Upper HB2 LEU 23 - QG1 VAL 50 4.39 11 0.11 0.25 ++++ ++ *++++ peak 5013 HG2 GLU 49 - QG1 VAL 50 Upper HB3 LEU 23 - H ASN 24 3.95 9 0.03 0.15 ++ ++ ++ ++* peak 80 Upper QD1 LEU 23 - HG2 ARG 27 4.45 13 0.03 0.08 + ++++ +++ + ++ +* peak 4548 HG2 ARG 27 - QD1 LEU 30 Upper QD1 LEU 23 - HB VAL 50 5.10 9 0.07 0.23 + + * ++ ++ ++ peak 5006 HB VAL 50 - HG3 LYS 68 Upper QD1 LEU 23 - H GLU 77 4.54 18 0.22 0.29 ++++ ++++*+++ ++++++ peak 5808 QD1 LEU 73 - H GLU 77 Upper QD2 LEU 23 - H ASN 24 4.10 18 0.08 0.20 + +* +++++++++++++++ peak 82 Upper QD2 LEU 23 - H ALA 72 3.92 20 0.30 0.39 +++++++++*++++++++++ peak 5668 Upper H ASN 24 - HB2 ASN 24 3.09 20 0.12 0.17 +++++++*++++++++++++ peak 593 Upper HA ASN 24 - H LYS 26 4.12 20 0.24 0.32 ++++++++++*+++++++++ peak 4518 Upper HB2 ASN 24 - HD22 ASN 24 3.68 20 0.17 0.32 +++++++++++++++++*++ peak 454 Upper HD21 ASN 24 - HB2 LEU 30 5.36 10 0.02 0.10 + + + + ++ ++* + peak 4499 Upper H GLU 25 - HB3 GLU 25 3.00 20 0.60 0.65 *+++++++++++++++++++ peak 600 Upper H GLU 25 - HG3 GLU 25 3.26 11 0.03 0.07 ++ + + + ++++ +* peak 602 Upper HA GLU 25 - HG3 GLU 25 3.66 8 0.04 0.19 + + + +++ + * peak 1643 Upper HB2 GLU 25 - HE2 LYS 26 5.39 13 0.06 0.25 + +*+ ++++++++ + peak 4529 HB2 GLU 25 - HE3 LYS 26 Upper HB3 GLU 25 - H LYS 26 3.70 15 0.22 0.52 + ++++++++ ++ ++*+ peak 93 Upper HG2 GLU 25 - H LYS 26 4.69 11 0.08 0.17 ++ + + + ++++ *+ peak 94 Upper HG2 GLU 25 - HD2 LYS 26 4.74 6 0.02 0.11 + *+ + + + peak 5805 QB ALA 75 - HG2 GLU 77 QD1 LEU 76 - HG2 GLU 77 Upper HG3 GLU 25 - H LYS 26 4.81 11 0.03 0.07 ++ + + + ++++ *+ peak 95 Upper HG3 GLU 25 - HG2 LYS 26 3.93 17 0.28 0.82 ++++ ++++++++ *++ ++ peak 5802 QD1 LEU 73 - HG3 GLU 77 Upper H LYS 26 - HB2 LYS 26 3.54 20 0.06 0.07 +++++++++++++*++++++ peak 605 Upper H LYS 26 - HG2 LYS 26 3.36 12 0.10 0.23 ++++ + + + *+ +++ peak 607 Upper H LYS 26 - HB2 ARG 27 4.79 15 0.05 0.10 ++ + *+++ + ++++ +++ peak 4527 Upper HA LYS 26 - HG2 LYS 26 3.78 11 0.03 0.09 ++++ + + + ++ *+ peak 1672 Upper HA LYS 26 - HG3 LYS 26 3.54 8 0.13 0.36 + +* + + + ++ peak 1673 Upper HA LYS 26 - HD3 LYS 26 3.46 7 0.02 0.06 + +++ + * + peak 1675 Upper HB2 LYS 26 - H ARG 27 3.75 10 0.03 0.10 ++++ ++ * + ++ peak 98 Upper HG3 LYS 26 - H ARG 27 4.25 8 0.12 0.46 + ++ + + + *+ peak 101 Upper HE2 LYS 26 - QE PHE 80 4.35 6 0.04 0.22 + + + + + * peak 4719 HE3 LYS 26 - QE PHE 80 Upper H ARG 27 - HG2 ARG 27 4.02 10 0.02 0.06 +*+ + ++ + +++ peak 617 Upper H ARG 27 - HG3 ARG 27 4.48 20 0.20 0.23 +++++++++++++++++*++ peak 1790 Upper H ARG 27 - HD2 ARG 27 5.26 20 0.07 0.11 ++++*+++++++++++++++ peak 619 Upper H ARG 27 - HD3 ARG 27 4.93 20 0.09 0.13 ++++++*+++++++++++++ peak 620 Upper H ARG 27 - H ARG 28 3.94 20 0.48 0.54 ++++*+++++++++++++++ peak 106 Upper H ARG 27 - HA ARG 28 4.47 20 0.35 0.45 ++++*+++++++++++++++ peak 4556 Upper H ARG 27 - QD2 LEU 30 4.05 6 0.02 0.12 + * + + ++ peak 103 Upper HB2 ARG 27 - QD PHE 80 5.02 20 0.26 0.62 +++++++++*++++++++++ peak 5901 Upper HB3 ARG 27 - H ARG 28 2.97 20 0.14 0.23 +++++++*++++++++++++ peak 109 Upper HB3 ARG 27 - HZ PHE 80 3.61 11 0.04 0.14 ++++ + +*++ + + peak 4677 HZ PHE 57 - HG2 LYS 78 Upper HD2 ARG 27 - QD1 LEU 30 4.96 19 0.10 0.19 ++++++++++++++++*++ peak 4551 Upper H ARG 28 - H GLY 29 4.33 18 0.17 0.21 ++++ ++++ +++++++++* peak 966 Upper H ARG 28 - QD1 LEU 30 4.79 6 0.03 0.24 +++ + * + peak 4558 Upper HA ARG 28 - HG2 ARG 28 3.37 19 0.04 0.09 ++++*++ ++++++++++++ peak 1819 HA ARG 28 - HG3 ARG 28 Upper HA ARG 28 - HD2 ARG 28 4.17 8 0.04 0.12 + +++* + + + peak 1855 Upper HA ARG 28 - HD3 ARG 28 4.14 7 0.02 0.12 + +* + ++ + peak 1821 Upper HA ARG 28 - HA2 GLY 29 4.24 20 0.30 0.34 +*++++++++++++++++++ peak 4559 Upper HA ARG 28 - HA3 GLY 29 4.50 19 0.14 0.47 ++++ ++++*++++++++++ peak 4577 Upper HG2 ARG 28 - HA3 GLY 29 4.65 6 0.01 0.04 + *+ + + + peak 4573 HG3 ARG 28 - HA3 GLY 29 Upper H LEU 30 - QD1 LEU 30 3.54 11 0.04 0.12 + + ++* + + + +++ peak 637 Upper H LEU 30 - H LYS 31 4.28 20 0.18 0.21 ++++++++++++++++*+++ peak 968 Upper H LEU 30 - QG2 VAL 50 4.58 20 0.44 0.51 ++++++*+++++++++++++ peak 4579 Upper HA LEU 30 - QD1 LEU 30 3.83 19 0.08 0.18 ++++*++++++++++++++ peak 1881 Upper HA LEU 30 - H LYS 31 2.65 20 0.10 0.12 +++++*++++++++++++++ peak 126 Upper HA LEU 30 - HB2 LYS 31 4.65 6 0.07 0.25 + * + + + + peak 4599 Upper HA LEU 30 - HB3 LYS 31 4.45 14 0.15 0.40 ++ ++ +*++++ + + ++ peak 4600 Upper HA LEU 30 - HA VAL 52 2.40 20 0.79 0.89 ++++*+++++++++++++++ peak 6131 Upper HB3 LEU 30 - HB2 LYS 31 4.76 19 0.31 0.82 ++++++*+ +++++++++++ peak 4603 Upper HB3 LEU 30 - HB3 LYS 31 4.77 14 0.25 0.46 ++ ++ ++++++ + + +* peak 4605 QD2 LEU 30 - HB3 LYS 31 Upper HG LEU 30 - H LYS 31 4.50 20 0.14 0.16 ++++++++++++++++*+++ peak 129 Upper QD1 LEU 30 - H ASP 53 4.29 20 0.22 0.28 ++++++++++++++++*+++ peak 5134 H ASP 53 - QD1 LEU 79 Upper QD2 LEU 30 - H LYS 31 3.47 20 0.29 0.49 +++++++++++++++++*++ peak 3896 Upper H LYS 31 - HB2 LYS 31 3.32 6 0.17 0.57 + * + + + + peak 641 Upper H LYS 31 - HB3 LYS 31 3.40 14 0.26 0.46 ++ ++ +*++++ + + ++ peak 1938 Upper H LYS 31 - HG2 LYS 31 3.98 20 0.77 1.10 *+++++++++++++++++++ peak 643 Upper H LYS 31 - HG3 LYS 31 4.22 15 0.27 0.79 ++ +* ++++++ + ++++ peak 1958 Upper H LYS 31 - HD3 LYS 31 4.90 15 0.17 0.49 ++ ++ +*++++ + ++++ peak 1978 Upper HA LYS 31 - HD2 LYS 31 4.17 10 0.05 0.16 + + +*++ + + + + peak 1979 HA LYS 31 - HD3 LYS 31 Upper HB2 LYS 31 - H TYR 32 3.60 20 0.55 0.81 ++++++++++*+++++++++ peak 134 Upper HB3 LYS 31 - H TYR 32 4.20 6 0.06 0.24 * + + + + + peak 3899 Upper HB3 LYS 31 - H TYR 32 3.64 10 0.12 0.43 + + +++* + + + + peak 139 HD2 LYS 31 - H TYR 32 Upper HG2 LYS 31 - HG2 GLU 33 5.37 12 0.05 0.13 + * + ++ ++ ++ ++ + peak 4660 HG2 GLU 33 - HB3 LEU 34 Upper HG2 LYS 31 - HG3 GLU 33 5.05 14 0.25 0.45 + +++ ++ *+ +++++ + peak 4665 HG3 GLU 33 - HB3 LEU 34 Upper HG3 LYS 31 - HG2 GLU 33 5.69 19 0.07 0.14 ++* ++++++++++++++++ peak 4659 Upper HG3 LYS 31 - HG3 GLU 33 4.92 15 0.14 0.35 +++ ++ ++++ ++++* + peak 4664 Upper HD2 LYS 31 - H TYR 32 4.62 8 0.07 0.26 + +++* + + + peak 3903 HD3 LYS 31 - H TYR 32 Upper HD2 LYS 31 - HG3 GLU 33 4.48 20 0.26 0.33 ++++*+++++++++++++++ peak 4666 HD3 LYS 31 - HG3 GLU 33 Upper H TYR 32 - HB3 TYR 32 3.13 20 0.58 0.64 +++++*++++++++++++++ peak 652 Upper H TYR 32 - QE TYR 32 4.17 20 0.60 0.79 +++++++++++*++++++++ peak 653 Upper H TYR 32 - QE MET 48 4.81 20 0.74 0.83 ++++++++++++++*+++++ peak 4607 Upper HA TYR 32 - H GLU 51 4.44 20 0.45 0.52 +++++*++++++++++++++ peak 5054 Upper HB2 TYR 32 - H GLU 33 3.94 20 0.51 0.54 +++++++*++++++++++++ peak 144 Upper HB2 TYR 32 - HB VAL 50 5.46 13 0.04 0.10 ++ *+ ++++++ ++ + peak 5010 Upper HB3 TYR 32 - HB3 MET 48 4.80 20 0.13 0.19 +++++*++++++++++++++ peak 4618 Upper QD TYR 32 - H GLU 33 4.30 20 0.28 0.36 +++++++++++++++++++* peak 147 Upper QD TYR 32 - QE MET 48 3.87 7 0.03 0.11 + ++ + + * + peak 4925 Upper QD TYR 32 - QG1 VAL 50 4.12 20 0.18 0.24 +++++++++++*++++++++ peak 5037 Upper QE TYR 32 - QE MET 48 5.31 20 0.42 0.51 ++++++++++++++*+++++ peak 4924 Upper QE TYR 32 - HG2 LYS 68 5.49 13 0.11 0.20 + *++ + ++ +++ +++ peak 5526 Upper QE TYR 32 - HE2 LYS 68 4.97 6 0.01 0.08 + + * + + + peak 5570 Upper QE TYR 32 - QB ALA 71 3.59 9 0.04 0.14 + +++ + + + *+ peak 5638 Upper H GLU 33 - HB2 GLU 33 3.54 20 0.20 0.24 +++++++++*++++++++++ peak 2044 Upper H GLU 33 - HB2 GLU 33 3.32 20 0.13 0.16 ++++++++++++++*+++++ peak 657 H GLU 33 - QE MET 48 Upper H GLU 33 - H LEU 34 4.44 20 0.07 0.08 ++++++++++++++*+++++ peak 971 Upper H GLU 33 - H LEU 34 4.21 20 0.05 0.07 +++++++++++++++++++* peak 148 H LEU 34 - H GLU 49 Upper H GLU 33 - HA MET 48 4.54 20 0.29 0.36 +++++++*++++++++++++ peak 4644 Upper H GLU 33 - HG2 GLU 49 4.49 20 0.30 0.41 +++++++++++*++++++++ peak 2469 H GLU 49 - HG2 GLU 49 Upper H GLU 33 - QG2 VAL 50 4.51 20 0.41 0.56 +++++++++++*++++++++ peak 4649 Upper H GLU 33 - H GLU 51 5.48 8 0.02 0.07 + ++ + +++* peak 4639 Upper HA GLU 33 - HG2 GLU 33 3.87 12 0.09 0.30 ++ * ++ + + +++ + + peak 2057 Upper HA GLU 33 - HB3 LEU 34 4.24 20 0.24 0.30 ++++++++++++++++++*+ peak 4650 Upper HB2 GLU 33 - HG3 GLU 33 2.86 13 0.05 0.10 + + ++++ ++ ++ ++ * peak 2049 Upper HB2 GLU 33 - H GLU 49 3.61 14 0.05 0.11 + +++++ ++++ +++ * peak 726 QE MET 48 - H GLU 49 Upper HG3 GLU 33 - H LEU 34 3.81 10 0.07 0.22 + +* ++ + + +++ peak 153 Upper HG3 GLU 33 - QG2 ILE 35 4.32 20 0.34 0.48 +++++++++++++++++*++ peak 4663 Upper H LEU 34 - HG LEU 34 3.87 20 0.46 0.53 ++++++++++++++++*+++ peak 665 Upper H LEU 34 - QD1 LEU 34 4.06 20 0.28 0.33 ++++++++++++*+++++++ peak 667 Upper H LEU 34 - QD2 LEU 34 3.91 20 0.37 0.43 ++++++++++++++++++*+ peak 666 Upper H LEU 34 - QG2 ILE 35 5.02 20 0.71 0.88 ++++++++++++++++*+++ peak 4681 Upper HA LEU 34 - HB ILE 35 4.87 20 0.37 0.39 +++++*++++++++++++++ peak 4706 Upper HA LEU 34 - QG2 ILE 35 4.50 20 0.62 0.75 ++++++++++++++++*+++ peak 4707 Upper HA LEU 34 - H GLU 49 4.05 16 0.06 0.13 + ++++++++++ ++++* peak 4931 Upper QD1 LEU 34 - HB3 SER 36 5.02 16 0.09 0.20 +++++ ++++*++ +++ + peak 4763 Upper QD1 LEU 34 - H THR 38 4.90 20 0.31 0.46 *+++++++++++++++++++ peak 4781 Upper QD1 LEU 34 - HB2 PHE 46 3.36 12 0.07 0.35 +++++++++ + +* peak 4672 Upper QD1 LEU 34 - QE PHE 46 3.97 18 0.13 0.23 ++ ++ ++++*+++++++++ peak 4689 Upper QD2 LEU 34 - H ILE 35 4.52 16 0.06 0.16 +++++ ++++++++ +*+ peak 159 Upper QD2 LEU 34 - H SER 36 4.21 18 0.18 0.30 +++++++++ ++++*+ +++ peak 4750 Upper QD2 LEU 34 - HA SER 36 4.22 20 0.22 0.35 ++++++++++++++++++*+ peak 4768 Upper QD2 LEU 34 - H VAL 47 5.00 18 0.08 0.17 *+++++++++++++++++ peak 4828 Upper QD2 LEU 34 - QE MET 48 3.73 20 0.56 0.63 +++++++++*++++++++++ peak 4867 Upper H ILE 35 - QG2 ILE 35 3.31 16 0.04 0.08 +++ +++ +++++++ ++* peak 671 H ILE 35 - QG1 VAL 47 Upper H ILE 35 - QE MET 48 4.47 20 0.21 0.28 +++++++++++++++*++++ peak 4919 Upper H ILE 35 - H GLU 49 4.31 20 0.26 0.33 ++++++++++++++*+++++ peak 4702 Upper HA ILE 35 - HG12 ILE 35 3.86 18 0.17 0.20 +++++*+++ ++++++ +++ peak 2114 Upper HB ILE 35 - HE21 GLN 58 3.96 18 0.16 0.21 ++*++++++ ++++++ +++ peak 501 HB3 GLN 58 - HE21 GLN 58 Upper QG2 ILE 35 - H SER 36 4.00 20 0.16 0.20 +++++++++*++++++++++ peak 3924 Upper QG2 ILE 35 - HB2 SER 36 4.32 20 0.65 0.79 +++++++++++++++++++* peak 4738 Upper QG2 ILE 35 - HB3 SER 36 4.20 18 0.12 0.20 +*+++++++ ++++++ +++ peak 4739 Upper QG2 ILE 35 - H VAL 47 5.84 20 0.36 0.42 +++++++++++++++++*++ peak 4711 Upper QG2 ILE 35 - HA MET 48 4.63 20 0.19 0.30 ++++++++++++++++*+++ peak 4708 Upper QG2 ILE 35 - HB2 GLU 49 4.22 8 0.02 0.05 + ++ + * +++ peak 4964 Upper QG2 ILE 35 - HB3 GLU 49 3.56 9 0.03 0.09 ++++ + *+++ peak 4747 Upper QG2 ILE 35 - HG2 GLU 49 4.41 20 0.24 0.53 ++++*+++++++++++++++ peak 4977 Upper QG2 ILE 35 - HG3 GLU 49 4.79 20 0.45 0.51 ++++++++*+++++++++++ peak 4981 QG1 VAL 47 - HG3 GLU 49 Upper HG12 ILE 35 - H SER 36 3.90 18 0.40 0.49 ++++*++++ ++++++ +++ peak 165 Upper HG12 ILE 35 - HB VAL 47 3.80 17 0.06 0.13 +++++++++ ++++ + *++ peak 6036 Upper HG13 ILE 35 - HB2 GLU 49 4.28 18 0.19 0.25 +++*+++++ ++++++ +++ peak 4987 Upper HG13 ILE 35 - HE22 GLN 58 5.35 18 0.15 0.22 +++*+++++ ++++++ +++ peak 5313 Upper QD1 ILE 35 - HB2 SER 36 5.24 20 0.69 0.78 ++++++++++++++++*+++ peak 4760 Upper QD1 ILE 35 - HB3 SER 36 5.45 20 0.50 0.55 ++++++++++++++*+++++ peak 4741 Upper QD1 ILE 35 - HE22 GLN 58 3.73 20 0.17 0.27 +++++++++++++++++*++ peak 5312 Upper H SER 36 - QG1 VAL 47 3.08 20 0.22 0.34 ++++++++++++++++*+++ peak 164 H SER 36 - QG2 VAL 47 Upper HA SER 36 - QG2 VAL 47 3.99 20 0.41 0.45 ++++++++++++++++*+++ peak 4767 Upper HB2 SER 36 - H GLU 37 3.89 8 0.03 0.17 ++ +++ + *+ peak 3929 Upper HB2 SER 36 - HB3 GLU 37 5.02 20 0.50 0.65 +++++++*++++++++++++ peak 4756 Upper HB3 SER 36 - H VAL 47 4.25 20 0.46 0.59 ++++++*+++++++++++++ peak 4825 Upper HB3 SER 36 - QG2 VAL 47 3.15 7 0.02 0.09 + +++ * ++ peak 4765 Upper H GLU 37 - H THR 38 3.88 18 0.29 0.44 +++++++ ++++*++++++ peak 172 Upper HA GLU 37 - HG2 GLU 37 3.64 6 0.02 0.13 + + + *+ + peak 2168 Upper HB3 GLU 37 - H THR 38 4.07 14 0.07 0.25 ++ + ++ +++++*+ ++ peak 175 Upper HG2 GLU 37 - QD PHE 46 4.42 13 0.09 0.29 ++ ++* +++++++ + peak 4742 Upper H THR 38 - H GLY 39 4.07 20 0.23 0.31 ++++++++++++++*+++++ peak 976 Upper HA THR 38 - QG2 THR 38 3.09 12 0.06 0.11 ++ + * ++ ++ + + + + peak 2197 Upper HB THR 38 - HA2 GLY 39 5.56 10 0.03 0.10 +* ++ ++ + + + + peak 4786 Upper QG2 THR 38 - H GLY 39 3.80 7 0.03 0.14 + + * + + + + peak 3938 Upper H LYS 44 - HB3 LYS 44 3.45 16 0.12 0.59 ++++++++++ ++*+++ peak 702 Upper HB2 LYS 44 - HE2 LYS 44 4.35 14 0.05 0.19 +++++ +++ +*++ ++ peak 2318 Upper HB2 LYS 44 - HE3 LYS 44 4.19 11 0.05 0.22 ++++ +*+++ ++ peak 2328 Upper HG2 LYS 44 - HD2 LYS 44 2.72 17 0.06 0.24 +++++ +++++* ++++++ peak 2300 Upper HG3 LYS 44 - HZ PHE 46 4.90 17 0.07 0.15 +++++++++ + *++++++ peak 4645 Upper HD3 LYS 44 - HZ PHE 46 4.63 8 0.06 0.38 + + + +* +++ peak 4644 Upper HA ARG 45 - QB ALA 60 4.46 18 0.08 0.15 +++++*++++ ++++++++ peak 5364 Upper HB3 PHE 46 - H VAL 47 3.72 20 0.34 0.49 +++++++++++++++++*++ peak 195 Upper QD PHE 46 - H ASN 63 3.94 20 0.20 0.29 ++++++++++++++++++*+ peak 5403 Upper QE PHE 46 - HD2 LYS 64 5.05 8 0.03 0.19 *+ +++ + + + peak 5444 Upper QE PHE 46 - HD3 LYS 64 5.46 10 0.06 0.23 + + +* ++ +++ + peak 5446 HZ PHE 46 - HD3 LYS 64 Upper HZ PHE 46 - HA ASN 63 4.73 6 0.03 0.10 + *+ ++ + peak 4632 Upper HZ PHE 46 - HG3 LYS 64 5.44 20 0.17 0.29 ++++++++++*+++++++++ peak 5442 Upper HB VAL 47 - H MET 48 3.84 20 0.27 0.39 ++++++++++++++++*+++ peak 720 Upper QG1 VAL 47 - HA GLU 49 4.85 20 0.12 0.20 +++++++++*++++++++++ peak 4961 Upper H MET 48 - HB2 MET 48 3.40 20 0.41 0.43 +++*++++++++++++++++ peak 716 Upper H MET 48 - QB ALA 60 4.29 20 0.19 0.28 ++++++++++++++++++*+ peak 5344 Upper HB3 MET 48 - QE MET 48 3.09 20 0.30 0.42 ++++++++++*+++++++++ peak 2447 Upper HG2 MET 48 - H GLU 49 4.57 20 0.16 0.18 ++++++*+++++++++++++ peak 207 Upper HG3 MET 48 - H GLU 49 4.69 20 0.11 0.13 ++++++++++*+++++++++ peak 208 Upper HG3 MET 48 - HB2 LYS 68 5.02 6 0.01 0.07 ++ + * ++ peak 4896 Upper QE MET 48 - HA LYS 64 3.90 6 0.01 0.06 + ++ + + * peak 4885 Upper QE MET 48 - HB2 LYS 64 4.52 20 0.19 0.35 +*++++++++++++++++++ peak 5430 Upper QE MET 48 - HB3 LYS 64 2.98 8 0.13 0.38 + * +++ ++ + peak 4864 QE MET 48 - HD2 LYS 64 Upper QE MET 48 - HG2 LYS 64 3.91 10 0.18 0.40 ++ ++ + *++ ++ peak 4870 Upper QE MET 48 - HG3 LYS 64 3.42 18 0.17 0.40 ++ +++++++*+++++++ + peak 4869 Upper QE MET 48 - HA LYS 65 4.99 20 0.19 0.28 ++++*+++++++++++++++ peak 4887 Upper QE MET 48 - H LYS 68 4.18 20 0.10 0.18 ++++++++++++++*+++++ peak 5535 Upper QE MET 48 - HG2 LYS 68 2.93 7 0.06 0.20 + * + + + ++ peak 4865 Upper H GLU 49 - HG3 LYS 68 4.02 20 0.50 0.64 ++++++++*+++++++++++ peak 4955 Upper HA GLU 49 - HE22 GLN 58 6.20 20 0.24 0.30 +++++++++++++++*++++ peak 5301 Upper HB2 GLU 49 - QB ALA 71 4.08 20 0.68 0.75 ++++++++++++++++++*+ peak 4988 Upper HB3 GLU 49 - H VAL 50 3.30 10 0.02 0.07 ++++ ++ ++*+ peak 214 HG2 GLU 49 - H VAL 50 Upper HB3 GLU 49 - H PHE 57 5.48 9 0.06 0.21 ++ +++ *+++ peak 4937 Upper HB3 GLU 49 - HE22 GLN 58 4.26 20 0.08 0.12 +++++++++++++++*++++ peak 5314 Upper HG2 GLU 49 - H PHE 57 3.89 11 0.15 0.34 ++++ ++ +++*+ peak 5252 Upper H VAL 50 - HG3 GLN 58 5.04 14 0.04 0.10 ++++ +++ +++*++ + peak 4992 Upper HB VAL 50 - H GLU 51 3.70 20 0.51 0.55 ++++++++++++++++*+++ peak 218 Upper HB VAL 50 - QB ALA 75 4.40 20 0.58 0.78 +++++++++++++*++++++ peak 6108 Upper QG2 VAL 50 - HB2 GLU 51 4.79 20 0.15 0.21 ++++++++++++++++*+++ peak 5021 Upper QG2 VAL 50 - HA LYS 56 4.85 20 0.08 0.12 ++++++*+++++++++++++ peak 5001 Upper H GLU 51 - HG2 GLU 51 3.43 20 0.71 0.73 +++++++++*++++++++++ peak 737 Upper H GLU 51 - H VAL 52 3.50 20 0.66 0.69 +++++++++++++*++++++ peak 221 Upper H GLU 51 - HA LYS 56 4.17 7 0.02 0.07 + + + + *++ peak 5074 Upper H GLU 51 - HE2 LYS 56 5.20 6 0.02 0.11 + + + + *+ peak 5052 H GLU 51 - HB3 PHE 57 Upper HA GLU 51 - HB VAL 52 4.78 8 0.02 0.06 + + + *+ + ++ peak 5055 Upper HA GLU 51 - H GLN 55 4.12 20 0.11 0.17 +++++*++++++++++++++ peak 5200 Upper HA GLU 51 - HD3 LYS 56 5.42 7 0.02 0.09 + * + + +++ peak 5234 Upper HB2 GLU 51 - H VAL 52 4.04 20 0.32 0.34 +++++++++*++++++++++ peak 223 Upper HB2 GLU 51 - H GLY 54 4.50 20 0.38 0.45 +++++++++++++++++*++ peak 5158 Upper HB3 GLU 51 - H VAL 52 3.95 20 0.58 0.59 ++++++++++++++*+++++ peak 224 Upper HB3 GLU 51 - H GLY 54 4.60 20 0.27 0.35 ++++++*+++++++++++++ peak 5156 Upper HB3 GLU 51 - HG3 LYS 56 4.87 20 0.10 0.17 +++++++*++++++++++++ peak 5066 Upper HG2 GLU 51 - HG3 LYS 56 4.42 20 0.21 0.24 ++++++++++++*+++++++ peak 5081 HG3 GLU 51 - HG3 LYS 56 Upper H VAL 52 - HD2 LYS 56 5.60 8 0.04 0.15 + + + + + *++ peak 5112 Upper H VAL 52 - HZ PHE 57 5.36 9 0.02 0.07 + + + ++ +++* peak 5094 Upper QG1 VAL 52 - H ASP 53 3.01 14 0.04 0.08 ++ + *++++++ ++++ peak 231 Upper QG1 VAL 52 - H GLN 55 4.34 9 0.02 0.13 +* + + +++++ peak 5168 QG2 VAL 52 - H GLN 55 Upper QG1 VAL 52 - QE PHE 80 3.43 20 0.20 0.26 ++++++++*+++++++++++ peak 4725 Upper HA ASP 53 - H GLY 54 3.00 20 0.16 0.26 ++++++*+++++++++++++ peak 233 Upper H GLY 54 - HG3 GLN 55 6.20 19 0.15 0.24 +++++ +++++++*++++++ peak 5194 Upper H GLN 55 - HB3 GLN 55 3.27 20 0.35 0.38 +++++*++++++++++++++ peak 753 Upper H GLN 55 - HG3 GLN 55 4.00 14 0.04 0.11 + +++ + +++++* ++ + peak 2601 Upper H GLN 55 - H LYS 56 3.96 20 0.43 0.46 ++++*+++++++++++++++ peak 987 Upper HA GLN 55 - HB3 LYS 56 5.15 20 0.53 0.55 *+++++++++++++++++++ peak 5224 Upper HB2 GLN 55 - H LYS 56 4.27 19 0.09 0.13 +++++ +++++++*++++++ peak 3987 Upper HB3 GLN 55 - HE21 GLN 55 4.71 6 0.01 0.09 *+ + + ++ peak 485 Upper HB3 GLN 55 - H LYS 56 3.25 20 0.29 0.33 +++++++++++++++*++++ peak 242 Upper HG2 GLN 55 - HE21 GLN 55 3.38 20 0.16 0.44 +++++*++++++++++++++ peak 486 Upper HG2 GLN 55 - H LYS 56 4.66 20 0.13 0.23 ++++++++++++++*+++++ peak 3989 Upper HG3 GLN 55 - QD1 LEU 79 4.86 19 0.10 0.25 +++++ *+++++++++++++ peak 5182 Upper H LYS 56 - HG2 LYS 56 3.64 12 0.15 0.28 + + *+++ + +++++ peak 762 Upper H LYS 56 - HG3 LYS 56 3.36 20 0.68 0.76 +++++++++++*++++++++ peak 763 Upper H LYS 56 - H PHE 57 4.27 20 0.19 0.21 +++++*++++++++++++++ peak 988 Upper HB2 LYS 56 - HD2 LYS 56 3.04 12 0.07 0.14 + + *+++ + +++++ peak 2625 Upper HB2 LYS 56 - HD3 LYS 56 2.60 8 0.03 0.09 + + + + * +++ peak 2671 Upper HB3 LYS 56 - HD2 LYS 56 3.17 20 0.52 0.60 +++*++++++++++++++++ peak 2635 Upper HB3 LYS 56 - HE21 GLN 58 4.38 20 0.30 0.53 +++++++++*++++++++++ peak 5304 Upper H PHE 57 - H GLN 58 4.30 7 0.02 0.05 ++++ ++* peak 989 Upper H PHE 57 - QB ALA 74 4.77 20 0.28 0.53 ++++*+++++++++++++++ peak 5736 Upper HB3 PHE 57 - QB ALA 71 3.20 20 0.49 0.56 +*++++++++++++++++++ peak 2681 Upper QD PHE 57 - HZ PHE 57 3.25 20 0.55 0.55 ++++++++++++++++++*+ peak 4574 Upper QD PHE 57 - HA ALA 71 5.30 18 0.13 0.18 +*++ ++++++++ ++++++ peak 5629 Upper QE PHE 57 - HD2 LYS 78 3.93 7 0.08 0.28 + * + + ++ + peak 3337 H LYS 78 - HD2 LYS 78 Upper QE PHE 57 - HD3 LYS 78 3.86 12 0.21 0.41 ++++ + +*++ + + + peak 3347 Upper HZ PHE 57 - HG2 LYS 78 3.85 12 0.04 0.10 ++++ + ++++ + + * peak 5826 Upper HZ PHE 57 - HG3 LYS 78 3.46 7 0.03 0.14 + * + + ++ + peak 4680 HZ PHE 57 - HG LEU 79 Upper HZ PHE 57 - HG3 LYS 78 4.80 19 0.08 0.21 +++++++++++++ +++++* peak 5827 Upper H GLN 58 - HG3 GLN 58 4.29 18 0.06 0.09 +++++++*+ ++++++ +++ peak 2761 Upper H GLN 58 - H GLY 59 4.26 20 0.30 0.31 +++++++++++++*++++++ peak 263 Upper HA GLN 58 - HE22 GLN 58 5.78 20 0.09 0.10 ++++++++++++++++*+++ peak 507 Upper HB2 GLN 58 - HE21 GLN 58 3.99 18 0.07 0.22 ++++++ +*++++++++++ peak 500 Upper HB2 GLN 58 - H GLY 59 3.57 20 0.37 0.46 +++++++++++++*++++++ peak 265 Upper HB3 GLN 58 - QB ALA 60 4.62 20 0.36 0.40 +++*++++++++++++++++ peak 5368 Upper HG2 GLN 58 - H GLY 59 4.37 7 0.04 0.30 ++ +* + ++ peak 267 Upper HG3 GLN 58 - HE22 GLN 58 3.72 18 0.06 0.08 +++++++*+ ++++++ +++ peak 511 Upper HA2 GLY 59 - QB ALA 60 4.59 20 0.18 0.21 +++++++++++++*++++++ peak 5323 Upper HA3 GLY 59 - H ALA 71 4.22 20 0.10 0.26 +++++++++++++*++++++ peak 5332 Upper HA3 GLY 59 - QB ALA 74 5.21 7 0.02 0.08 + * + + + ++ peak 5327 Upper H ALA 60 - H GLY 61 4.29 20 0.20 0.22 +*++++++++++++++++++ peak 992 Upper H ALA 60 - HB2 TYR 70 3.71 18 0.07 0.13 ++++ ++++++++ +*++++ peak 5355 Upper H ALA 60 - QB ALA 71 5.10 20 0.20 0.30 +++++++++++++*++++++ peak 5356 Upper QB ALA 60 - HA2 GLY 61 4.60 10 0.02 0.07 ++ + ++ +*+ ++ peak 5377 Upper HA3 GLY 61 - QG2 VAL 66 4.56 17 0.05 0.09 ++++ ++++*+++++ +++ peak 5462 Upper HA3 GLY 61 - H ALA 67 4.71 19 0.20 0.25 ++++ ++++*++++++++++ peak 5516 Upper HA3 GLY 61 - QB ALA 67 4.50 19 0.15 0.20 ++++ ++++++++++*++++ peak 5380 Upper H ASN 63 - QG1 VAL 66 3.43 20 0.29 0.40 +++++++++++++*++++++ peak 5394 Upper HA ASN 63 - HD22 ASN 63 4.98 20 0.21 0.25 ++++++*+++++++++++++ peak 465 Upper HB2 ASN 63 - HD22 ASN 63 3.67 20 0.32 0.36 ++++++++++++*+++++++ peak 466 Upper HA LYS 64 - HD3 LYS 64 4.32 10 0.04 0.20 + ++ + *++ ++ + peak 2824 Upper HA LYS 64 - H ALA 67 3.95 18 0.07 0.14 ++++ +++++++++++++* peak 4170 Upper HB2 LYS 64 - HD2 LYS 64 3.79 10 0.08 0.20 +* ++ + +++ ++ peak 2869 HD2 LYS 64 - QB ALA 67 Upper H LYS 65 - HB3 LYS 65 2.92 20 0.64 0.67 ++++++++++*+++++++++ peak 814 Upper H LYS 65 - HD2 LYS 65 3.81 18 0.05 0.17 ++ ++++++++++++++* + peak 818 H LYS 65 - HD3 LYS 65 Upper H LYS 65 - QG2 VAL 66 4.18 19 0.09 0.17 ++++++++++++*++++++ peak 5453 Upper H LYS 65 - H ALA 67 4.24 20 0.23 0.32 +++++++++++++++++++* peak 1040 Upper HA LYS 65 - HG2 LYS 68 5.17 7 0.09 0.29 * + + + + ++ peak 5556 Upper HB2 LYS 65 - HE2 LYS 65 4.17 10 0.02 0.05 *+ + + ++ ++ ++ peak 2989 HB2 LYS 65 - HE3 LYS 65 Upper HB3 LYS 65 - H VAL 66 3.22 19 0.11 0.21 ++ ++++++++++++++*++ peak 303 Upper HG2 LYS 65 - H VAL 66 4.17 12 0.06 0.13 ++++ ++ ++* ++ + peak 304 Upper HG3 LYS 65 - H VAL 66 4.27 6 0.05 0.35 + + + +*+ peak 305 Upper H VAL 66 - QG1 VAL 66 3.51 20 0.24 0.25 +++++++++++++*++++++ peak 825 Upper HB VAL 66 - H LYS 68 4.29 20 0.49 0.61 ++++*+++++++++++++++ peak 5534 Upper QG2 VAL 66 - HA ALA 67 5.15 20 0.16 0.19 +++++++++++++*++++++ peak 5461 Upper QG2 VAL 66 - QB ALA 67 4.38 20 0.39 0.50 +++++++++++++*++++++ peak 5507 Upper QG2 VAL 66 - QB ALA 69 3.78 20 0.35 0.41 +++*++++++++++++++++ peak 5465 Upper QG2 VAL 66 - QD TYR 70 4.33 20 0.59 0.64 +++++++++*++++++++++ peak 4697 Upper QG2 VAL 66 - QE TYR 70 4.10 20 0.25 0.32 +++++++++++++++++++* peak 4688 Upper H ALA 67 - H ALA 69 3.97 20 0.20 0.24 ++++++++++++++++++*+ peak 1054 Upper HA ALA 67 - H ALA 69 4.00 20 0.32 0.37 +++++++++++++++++++* peak 1053 Upper HA ALA 67 - HB3 TYR 70 4.10 20 0.28 0.31 ++++++++++++++++++*+ peak 4190 Upper QB ALA 67 - HB3 TYR 70 4.79 9 0.02 0.03 +*+ + + + + + + peak 5599 QB ALA 69 - HB3 TYR 70 Upper H LYS 68 - HB3 LYS 68 3.18 20 0.21 0.31 ++++++++*+++++++++++ peak 832 Upper H LYS 68 - HG2 LYS 68 4.08 7 0.15 0.46 + * + + + ++ peak 3053 Upper H LYS 68 - HG3 LYS 68 3.86 13 0.08 0.24 + ++* + ++ +++ +++ peak 834 Upper H LYS 68 - HD3 LYS 68 3.84 20 0.33 0.44 ++++++++++++++++*+++ peak 836 Upper HG2 LYS 68 - H ALA 69 4.91 7 0.02 0.09 + + + + + *+ peak 4049 Upper HG3 LYS 68 - H ALA 69 4.52 20 0.22 0.32 +++++++++++++*++++++ peak 323 H ALA 69 - QD1 LEU 73 Upper HA ALA 69 - H ALA 71 4.47 7 0.02 0.04 +++ * ++ + peak 1063 Upper HA ALA 69 - H LEU 73 3.80 18 0.54 0.63 ++++ ++++++++ ++++*+ peak 1076 Upper QB ALA 69 - QE TYR 70 4.46 20 0.37 0.45 ++++*+++++++++++++++ peak 4686 Upper QB ALA 69 - H LEU 73 4.60 18 0.11 0.17 ++++ ++++++++ +*++++ peak 5711 Upper H TYR 70 - HB3 TYR 70 3.28 20 0.25 0.26 +++++++++*++++++++++ peak 845 Upper H TYR 70 - QB ALA 71 3.99 15 0.03 0.08 +++++ + + ++*+++++ peak 5588 H TYR 70 - QB ALA 72 Upper HA TYR 70 - HB2 LEU 73 3.72 20 0.50 0.80 ++++*+++++++++++++++ peak 4206 Upper HA TYR 70 - QD2 LEU 73 4.25 10 0.03 0.11 ++ + + + + ++ +* peak 5608 Upper HA TYR 70 - H ALA 74 4.36 14 0.04 0.12 +++* +++ + ++ + +++ peak 1081 Upper QD TYR 70 - QD2 LEU 73 3.72 20 0.68 0.80 ++++++++++++++*+++++ peak 5707 Upper QE TYR 70 - QD2 LEU 73 4.30 20 0.73 0.87 ++++++++++++++*+++++ peak 5708 Upper H ALA 71 - QD1 LEU 73 4.99 9 0.05 0.23 ++ + + *++ ++ peak 5644 Upper HA ALA 71 - H ALA 74 3.62 18 0.09 0.12 ++++ ++++++++ ++*+++ peak 1080 HA ALA 72 - H ALA 74 Upper HA ALA 71 - H ALA 74 3.53 20 0.41 0.45 ++++++++++++++++*+++ peak 1078 Upper HA ALA 71 - QB ALA 74 3.33 7 0.01 0.05 ++ + + + *+ peak 4212 Upper HA ALA 71 - H ALA 75 4.75 20 0.41 0.49 +++++++*++++++++++++ peak 4214 Upper QB ALA 71 - H ALA 74 4.08 20 0.24 0.29 ++++++++++++++++*+++ peak 5715 QB ALA 72 - H ALA 74 Upper QB ALA 71 - QB ALA 74 3.91 20 0.44 0.50 ++++++++++++++++*+++ peak 5717 Upper H ALA 72 - HB2 LEU 73 5.46 20 0.49 0.53 +++*++++++++++++++++ peak 5700 Upper H ALA 72 - HB3 LEU 73 4.40 18 0.11 0.17 +++* ++++++++ ++++++ peak 5665 Upper H ALA 72 - H ALA 74 4.31 17 0.07 0.13 ++++ ++++++++ +*+++ peak 1072 Upper H ALA 72 - QB ALA 74 4.39 20 0.58 0.66 ++++++++++++++++*+++ peak 5666 Upper H ALA 72 - H ALA 75 4.92 20 0.14 0.18 ++++++++++++++*+++++ peak 5686 Upper HA ALA 72 - H ALA 75 3.42 10 0.02 0.06 + + * + + + ++++ peak 1085 Upper HA ALA 72 - H LEU 76 4.37 20 0.22 0.36 +++++++++++++*++++++ peak 4219 Upper QB ALA 72 - H ALA 75 4.05 20 0.39 0.50 ++++*+++++++++++++++ peak 5749 Upper H LEU 73 - HB2 LEU 73 3.19 20 0.37 0.39 +++*++++++++++++++++ peak 856 Upper H LEU 73 - H ALA 75 3.13 20 0.97 1.00 +++++*++++++++++++++ peak 1084 Upper HA LEU 73 - H ALA 75 3.77 20 0.27 0.33 +++++*++++++++++++++ peak 1083 Upper HA LEU 73 - HB3 LEU 76 3.65 20 0.43 0.65 ++++*+++++++++++++++ peak 4224 Upper HB3 LEU 73 - HG LEU 73 2.50 6 0.02 0.08 + + * + + + peak 3185 Upper HG LEU 73 - H ALA 74 3.76 20 0.68 0.78 +++++++++++++++*++++ peak 347 Upper QD1 LEU 73 - H ALA 74 4.30 8 0.02 0.09 * + + +++ ++ peak 348 Upper QD1 LEU 73 - H GLU 77 4.74 20 1.17 1.43 *+++++++++++++++++++ peak 5705 Upper QD1 LEU 73 - HG2 GLU 77 4.21 20 0.48 0.71 +++++++++*++++++++++ peak 5804 Upper QD2 LEU 73 - HB3 LEU 76 4.18 12 0.13 0.63 + ++++ +++ +* ++ peak 6174 Upper H ALA 74 - H LEU 76 3.61 20 0.48 0.53 +++++++++*++++++++++ peak 1082 Upper HA ALA 74 - QB ALA 75 4.55 20 0.44 0.44 +++++*++++++++++++++ peak 5716 Upper HA ALA 74 - HB3 GLU 77 3.75 20 1.12 1.29 ++*+++++++++++++++++ peak 4231 Upper HA ALA 74 - HG3 GLU 77 4.53 6 0.03 0.11 * + + + + + peak 5798 Upper QB ALA 74 - H LYS 78 4.11 20 0.53 0.65 ++++++++++++++++++*+ peak 887 Upper H ALA 75 - HB3 LEU 76 5.70 20 0.22 0.26 +++++++++++++++*++++ peak 5777 Upper HA ALA 75 - H LYS 78 3.36 18 0.09 0.13 ++++ *+++++++ ++++++ peak 1099 HB3 GLU 77 - H LYS 78 Upper HA ALA 75 - HB2 LYS 78 2.75 20 0.67 0.78 ++++++++++++++++*+++ peak 4236 Upper HA ALA 75 - QD1 LEU 79 3.99 14 0.07 0.16 + ++++++ + +++ +* + peak 5764 Upper QB ALA 75 - HB2 LEU 76 4.49 12 0.05 0.12 + *++ + + ++++++ peak 5760 Upper QB ALA 75 - H GLU 77 3.95 20 0.09 0.13 +++++++++++++++++++* peak 361 QD1 LEU 76 - H GLU 77 Upper QB ALA 75 - HB3 PHE 80 5.63 20 0.18 0.26 +++++++++++++*++++++ peak 5888 QD1 LEU 76 - HB3 PHE 80 Upper H LEU 76 - QD2 LEU 76 3.74 20 0.21 0.42 ++++++++++++++++++*+ peak 873 Upper H LEU 76 - QD PHE 80 4.86 8 0.03 0.13 ++ *+ ++ + + peak 4714 QD PHE 80 - H ASP 82 Upper HA LEU 76 - HB3 PHE 80 3.93 20 0.56 0.62 ++*+++++++++++++++++ peak 6111 Upper HB2 LEU 76 - H PHE 80 4.62 10 0.02 0.04 ++*++ ++ + + + peak 5878 HB2 LYS 78 - H PHE 80 H PHE 80 - HB3 PRO 81 Upper HB3 LEU 76 - HG3 GLU 77 5.11 11 0.18 0.51 +++++ + + + + +* peak 5803 Upper HG LEU 76 - H GLU 77 4.24 20 0.34 0.42 +++++++++++*++++++++ peak 360 Upper QD1 LEU 76 - QD PHE 80 3.69 20 0.49 0.56 ++++*+++++++++++++++ peak 4707 Upper QD2 LEU 76 - H GLU 77 4.49 20 0.21 0.29 +++++++++++++*++++++ peak 362 Upper QD2 LEU 76 - H PHE 80 3.85 20 0.18 0.23 +++++++++++++++++*++ peak 384 QD1 LEU 79 - H PHE 80 Upper QD2 LEU 76 - HB3 PHE 80 3.82 15 0.10 0.23 +++ +++ + * ++++++ + peak 5770 Upper H GLU 77 - HB3 GLU 77 3.12 15 0.34 0.47 +++ +++ +++ +++++* peak 1093 Upper HA GLU 77 - HG2 GLU 77 3.29 15 0.34 0.61 + +*+++ +++ ++++++ peak 3276 Upper HB3 GLU 77 - H LYS 78 4.03 19 0.07 0.13 ++++*++++++++++++++ peak 4084 Upper HG2 GLU 77 - HA LYS 78 5.19 18 0.78 1.07 ++++ ++++++++ ++++*+ peak 5818 Upper HG3 GLU 77 - H LYS 78 4.79 6 0.04 0.20 +* + + ++ peak 4086 Upper H LYS 78 - HG2 LYS 78 4.15 20 0.31 0.41 +++++++*++++++++++++ peak 884 Upper H LYS 78 - QD2 LEU 79 4.52 6 0.01 0.05 +++* + + peak 5811 Upper HA LYS 78 - HD2 LYS 78 3.42 12 0.44 0.79 ++++ * ++++ + + + peak 3338 Upper HA LYS 78 - HD3 LYS 78 3.56 20 0.43 0.76 ++++++++++++*+++++++ peak 3348 Upper HB2 LYS 78 - HD2 LYS 78 2.86 20 0.51 0.79 +++++++++++++++++++* peak 3303 Upper HB2 LYS 78 - HD3 LYS 78 3.91 11 0.04 0.09 *+++ ++++ + + + peak 3349 Upper HB3 LYS 78 - HD3 LYS 78 2.96 9 0.03 0.09 *++ +++ + + + peak 3350 Upper HB3 LYS 78 - HE2 LYS 78 3.93 8 0.04 0.14 ++ + + + ++ * peak 3370 HB3 LYS 78 - HE3 LYS 78 Upper HB3 LYS 78 - H PHE 80 4.33 20 0.11 0.20 +++++++++++++*++++++ peak 5877 Upper HG2 LYS 78 - H LEU 79 4.33 20 0.28 0.41 +++++++++++++*++++++ peak 373 Upper HG2 LYS 78 - HA LEU 79 5.51 20 0.39 0.53 ++++++*+++++++++++++ peak 5821 Upper HG3 LYS 78 - HA LEU 79 5.10 9 0.13 0.35 +* + +++ ++ + peak 5822 Upper HG3 LYS 78 - QD2 LEU 79 3.56 20 0.22 0.33 ++++*+++++++++++++++ peak 5815 Upper H LEU 79 - HB3 LEU 79 3.48 20 0.10 0.11 +++++++++++++*++++++ peak 893 Upper H LEU 79 - QD1 LEU 79 3.34 20 0.41 0.46 ++++++++++++++++*+++ peak 895 Upper H LEU 79 - HA PHE 80 5.09 20 0.09 0.10 +++++*++++++++++++++ peak 5837 Upper H LEU 79 - QD PHE 80 4.96 18 0.05 0.09 ++++++++*+++++++ ++ peak 4715 Upper HA LEU 79 - HG LEU 79 3.40 20 0.18 0.22 ++++++++++++*+++++++ peak 3381 Upper HA LEU 79 - QD1 LEU 79 2.98 20 0.76 0.83 ++++++++++++++++++*+ peak 3382 Upper HA LEU 79 - QD PHE 80 4.33 20 0.25 0.40 +++++++++++++++++*++ peak 5859 Upper QD2 LEU 79 - H PHE 80 4.04 20 0.17 0.21 +*++++++++++++++++++ peak 385 Upper H PHE 80 - HB3 PHE 80 3.51 20 0.26 0.27 +++++++*++++++++++++ peak 900 Upper H PHE 80 - HD3 PRO 81 3.88 20 0.07 0.09 +++++*++++++++++++++ peak 5906 Upper QD PHE 80 - HZ PHE 80 3.62 20 0.18 0.18 +*++++*+++++++++++++ peak 4589 Upper HA PRO 81 - H ASP 82 2.73 20 0.75 0.83 ++++*+++++++++++++++ peak 386 Upper HA PRO 81 - HB3 ASP 82 5.11 6 0.09 0.41 * + + + ++ peak 5920 Upper HA PRO 81 - H THR 83 4.45 7 0.05 0.32 * + +++ + + peak 5930 Upper HB2 PRO 81 - H ASP 82 3.83 6 0.12 0.48 + + * + ++ peak 387 Upper H ASP 82 - HB2 ASP 82 3.38 6 0.08 0.41 * + +++ + peak 905 Upper HA ASP 82 - H THR 83 2.91 20 0.33 0.51 ++++++++*+++++++++++ peak 394 Upper HB2 ASP 82 - H THR 83 3.64 18 0.12 0.19 +*++++++ +++ +++++++ peak 395 Upper HB3 ASP 82 - H THR 83 3.84 15 0.17 0.51 ++ +++++ +++ + ++*+ peak 396 Upper H THR 83 - HB THR 83 3.25 20 0.22 0.37 ++++++++++++++*+++++ peak 909 Upper H THR 83 - HD2 PRO 84 4.71 20 0.24 0.33 ++++*+++++++++++++++ peak 5929 Upper H THR 83 - HD3 PRO 84 4.79 6 0.01 0.03 *+ + ++ + peak 5928 Upper HA THR 83 - HG3 PRO 84 4.09 20 0.32 0.37 +++++++++++++++++++* peak 5937 Upper HB THR 83 - HD2 PRO 84 3.91 12 0.05 0.20 * + +++++ ++ + ++ peak 5953 Upper HB THR 83 - H LEU 85 5.67 11 0.12 0.25 + ++++ ++ + + *+ peak 5942 Upper HB2 PRO 84 - H LEU 85 4.29 9 0.04 0.15 * ++ ++ + ++ + peak 398 Upper HB3 PRO 84 - H LEU 85 3.85 8 0.07 0.25 ++ ++ + *+ + peak 4116 Upper HB3 PRO 84 - QD1 LEU 85 4.27 6 0.02 0.15 * + +++ + peak 5958 Upper HD3 PRO 84 - H LEU 85 5.12 19 0.18 0.53 +++++++++*+++++++++ peak 403 Upper H LEU 85 - HB2 LEU 85 3.65 10 0.09 0.34 * + ++ ++ ++ + + peak 913 Upper H LEU 85 - H ALA 86 4.00 17 0.22 0.62 ++ + ++ +++++++++*++ peak 1013 Upper HB2 LEU 85 - H ALA 86 3.83 6 0.05 0.32 + + * ++ + peak 406 Upper HB2 LEU 85 - H LEU 87 3.42 7 0.03 0.30 ++ + + + * + peak 924 H LEU 87 - HB3 LEU 87 Upper HG LEU 85 - H LEU 87 4.04 8 0.03 0.22 + +* + ++++ peak 3640 H LEU 87 - HG LEU 87 Upper H ALA 86 - H LEU 87 2.56 12 0.04 0.13 +* + + +++++ +++ peak 1015 H LEU 87 - H ASP 88 Upper HA ALA 86 - H LEU 87 2.80 10 0.05 0.18 * ++ + +++++ + peak 412 Upper QB ALA 86 - H LEU 87 3.56 14 0.06 0.16 *++ +++ + +++++ ++ peak 413 Upper H LEU 87 - H ASP 88 3.77 13 0.07 0.22 +++ ++ + +*+++ ++ peak 414 Upper HA LEU 87 - H ASP 88 2.95 7 0.06 0.25 + +++ + *+ peak 415 Upper HB2 LEU 87 - H ASP 88 3.97 15 0.12 0.39 + ++ +++++++++ +*+ peak 418 HG LEU 87 - H ASP 88 Upper HB3 LEU 87 - H ASP 88 3.79 19 0.08 0.20 +++*+++++ ++++++++++ peak 417 VdW HA ASN 18 - CD PRO 19 2.60 17 0.25 0.31 ++ ++++++*+ ++ +++++ VdW CG1 VAL 20 - C VAL 20 2.90 20 0.25 0.28 +++++++++++++*++++++ VdW CG GLU 22 - C GLU 22 2.90 18 0.22 0.23 +++++*+++++++ ++++ + VdW O GLU 22 - HG2 LYS 26 2.30 12 0.21 0.28 ++ ++ ++ + +++ *+ VdW O LYS 31 - HA VAL 50 2.30 20 0.38 0.44 ++++++++*+++++++++++ VdW N ILE 35 - CG1 ILE 35 2.85 20 0.23 0.24 +++++*++++++++++++++ VdW HG12 ILE 35 - O VAL 47 2.30 6 0.17 0.24 + +* + + + VdW HB3 SER 36 - CG2 VAL 47 2.60 18 0.23 0.25 ++++++++* ++++ +++++ VdW HG3 MET 48 - HG3 LYS 68 2.00 13 0.15 0.24 + ++* + ++ +++ +++ VdW O ALA 74 - HB2 LYS 78 2.30 18 0.40 0.53 ++++ ++++++*+ ++++++ VdW CD2 LEU 76 - HD1 PHE 80 2.60 9 0.12 0.29 + + + +++ +*+ VdW CD2 LEU 76 - HD2 PHE 80 2.60 11 0.14 0.28 + ++ +++++ ++ * VdW O LEU 76 - CA PHE 80 2.90 8 0.20 0.24 + + + * + + ++ VdW O LEU 76 - C PHE 80 2.80 20 0.32 0.39 +++++++++*++++++++++ VdW O LEU 76 - O PHE 80 2.60 20 0.26 0.32 +++++++++*++++++++++ VdW CB PRO 81 - H ASP 82 2.55 14 0.19 0.28 ++ + +++ +++ + ++*+ VdW HA THR 83 - CD PRO 84 2.60 7 0.18 0.26 + ++ * + ++ VdW N LEU 85 - CD1 LEU 85 3.05 10 0.14 0.37 + *++++ + ++ + Angle PHI GLU 49 -145.70 -104.40 10 4.93 6.02 + +++ +* + +++ Angle PSI LYS 78 -53.20 9.00 20 12.78 14.09 ++++++++++++++++++*+ 486 violated distance restraints. 18 violated van der Waals restraints. 2 violated angle restraints. RMSDs for residues 21..66: Average backbone RMSD to mean : 0.51 +/- 0.21 A (0.28..1.30 A; 20 structures) Average heavy atom RMSD to mean : 0.94 +/- 0.18 A (0.73..1.54 A; 20 structures)