Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 26.97 479 0.0432 0.84 11 19.4 0.32 2 0.8925 6.71 2 27.60 470 0.0434 0.83 12 21.4 0.44 1 0.6863 6.31 3 27.67 475 0.0436 0.84 11 20.7 0.32 1 0.7834 5.48 4 27.72 464 0.0435 0.81 9 21.7 0.32 2 1.0417 7.27 5 27.86 466 0.0439 0.88 7 21.0 0.34 1 0.9405 6.74 6 27.99 489 0.0435 0.86 9 22.2 0.44 2 0.9888 6.28 7 28.03 466 0.0441 0.83 7 20.9 0.34 2 0.8426 6.96 8 28.09 467 0.0441 0.90 12 20.4 0.35 2 0.8007 5.67 9 28.11 473 0.0442 0.97 12 19.8 0.32 1 0.8502 7.38 10 28.19 473 0.0437 0.86 10 22.4 0.34 0 0.5414 4.83 11 28.24 465 0.0436 0.85 10 22.4 0.38 2 0.9652 6.11 12 28.24 481 0.0442 0.87 11 20.9 0.31 2 0.8281 5.48 13 28.28 459 0.0440 0.83 9 21.9 0.38 1 0.9481 7.89 14 28.34 474 0.0439 0.84 7 22.9 0.35 1 0.9350 7.42 15 28.35 465 0.0443 0.98 10 20.7 0.32 1 0.8261 7.76 16 28.35 475 0.0438 0.82 8 22.0 0.43 2 1.0593 7.99 17 28.35 454 0.0442 0.81 8 22.0 0.33 2 1.0159 7.52 18 28.37 483 0.0439 0.86 11 22.8 0.34 1 0.6108 5.04 19 28.40 463 0.0442 0.89 9 21.4 0.35 2 0.9129 7.00 20 28.45 466 0.0440 0.87 10 22.0 0.38 2 0.8916 6.36 Ave 28.08 470 0.0439 0.86 10 21.4 0.36 2 0.8681 6.61 +/- 0.36 8 0.0003 0.04 2 0.9 0.04 1 0.1330 0.93 Min 26.97 454 0.0432 0.81 7 19.4 0.31 0 0.5414 4.83 Max 28.45 489 0.0443 0.98 12 22.9 0.44 2 1.0593 7.99 Cut 0.02 0.20 5.00 Constraints violated in 6 or more structures: # mean max. 1 5 10 15 20 Upper HA SER 13 - HB3 GLN 16 3.55 20 0.22 0.28 ++++++++++++++*+++++ peak 5947 Upper HA SER 13 - HG2 GLN 16 4.69 14 0.10 0.17 ++++++ ++++ ++ +* peak 8181 Upper HA SER 13 - HG2 GLN 16 4.54 6 0.01 0.07 + * ++ + + peak 6324 HG2 GLN 16 - HA THR 17 Upper H ALA 14 - HB2 GLU 15 4.62 20 0.10 0.14 ++++++++++++++++++*+ peak 6300 Upper HA ALA 14 - QD2 LEU 41 4.01 20 0.15 0.19 ++++++++++*+++++++++ peak 6755 Upper QB ALA 14 - QG2 THR 17 3.82 20 0.35 0.41 ++++++++++++++++++*+ peak 6306 Upper QB ALA 14 - QD2 LEU 41 3.33 20 0.48 0.52 ++++++++++++++++++*+ peak 8263 Upper H GLU 15 - HB3 GLU 15 3.43 20 0.14 0.16 ++++++++++++*+++++++ peak 807 Upper HA GLU 15 - QG1 VAL 18 4.09 20 0.28 0.34 +++++++*++++++++++++ peak 6320 Upper HG3 GLU 15 - H GLN 16 4.31 20 0.15 0.34 +++++++++++++++++*++ peak 33 Upper HA GLN 16 - QG2 THR 19 4.22 20 0.21 0.25 ++++++++++++++*+++++ peak 6378 Upper HB2 GLN 16 - H THR 17 3.39 13 0.03 0.06 +++* + ++++ ++ ++ peak 37 HB3 GLN 16 - H THR 17 Upper HB2 GLN 16 - H VAL 18 4.54 20 0.19 0.26 ++++++*+++++++++++++ peak 6355 H VAL 18 - HG LEU 21 Upper HB2 GLN 16 - HB THR 19 4.96 20 0.11 0.14 +++++++*++++++++++++ peak 6374 HB3 GLN 16 - HB THR 19 Upper HG3 GLN 16 - H THR 17 4.39 6 0.04 0.24 + * ++ + + peak 39 Upper H THR 17 - QG2 THR 17 3.69 18 0.04 0.05 +++++*+++ + ++++++++ peak 821 Upper H THR 17 - QD1 LEU 111 4.15 15 0.05 0.11 ++++++++++ * ++++ peak 7898 QD1 LEU 111 - H LEU 114 Upper HB THR 17 - HG LEU 111 4.18 16 0.05 0.12 +++++++*+ + ++++++ peak 8161 HB THR 17 - QD2 LEU 111 Upper HB THR 17 - QG2 VAL 115 4.34 16 0.04 0.10 +++++++++ ++*++++ peak 7976 Upper QG2 THR 17 - H LEU 114 4.34 17 0.15 0.23 + +++++++ +++++++ *+ peak 7559 HG CYS 87 - H ALA 89 Upper QG2 THR 17 - QD2 LEU 114 3.62 20 0.09 0.19 +*++++++++++++++++++ peak 7959 Upper QG2 THR 17 - QG2 VAL 115 3.85 20 0.08 0.12 +++++++++*++++++++++ peak 7977 Upper HA VAL 18 - QD1 ILE 22 4.83 12 0.03 0.08 +*+ ++++ ++ + ++ peak 6440 Upper HB VAL 18 - QG2 THR 19 4.95 20 0.42 0.44 ++++++++++++++++++*+ peak 6377 Upper QG1 VAL 18 - HG2 PRO 30 3.75 20 0.37 0.59 ++++++++++++++*+++++ peak 6368 Upper QG1 VAL 18 - QG2 ILE 34 3.99 11 0.02 0.07 +*++++++ ++ + peak 8251 Upper QG2 VAL 18 - HZ PHE 40 4.91 14 0.05 0.10 ++++ *+++ ++++ ++ peak 6352 Upper HA THR 19 - QG2 ILE 22 4.10 20 0.11 0.15 ++++++++++*+++++++++ peak 6370 Upper QG2 THR 19 - QG2 ILE 22 4.36 20 0.16 0.20 +++++++++*++++++++++ peak 6375 Upper H TRP 20 - HD1 TRP 20 4.70 20 0.32 0.35 +++++++++++++*++++++ peak 4632 Upper H TRP 20 - HE3 TRP 20 4.32 20 0.22 0.28 +*++++++++++++++++++ peak 836 Upper HA TRP 20 - HE1 TRP 20 4.93 20 0.11 0.16 +++++++++++++*++++++ peak 2024 Upper HA TRP 20 - HB THR 23 4.07 20 0.28 0.32 ++++++++++++++*+++++ peak 5987 Upper HH2 TRP 20 - QD2 LEU 24 5.04 20 0.17 0.36 ++++++++++++++*+++++ peak 6477 Upper HH2 TRP 20 - QD2 LEU 58 4.78 6 0.01 0.05 * + ++ + + peak 7048 Upper HH2 TRP 20 - QD2 LEU 114 4.48 12 0.04 0.14 ++ ++ ++++ * +++ peak 7950 Upper H LEU 21 - QD1 LEU 21 3.72 16 0.03 0.06 + +++++++ ++ +++* ++ peak 2126 Upper HA LEU 21 - QD2 LEU 27 4.34 20 0.22 0.27 ++++++++++++*+++++++ peak 6402 Upper QD1 LEU 21 - H LEU 27 4.11 20 0.28 0.35 ++++++++++++++*+++++ peak 6398 Upper QD1 LEU 21 - HG LEU 41 4.10 15 0.05 0.11 +++++++++ ++ ++ + * peak 6752 HG LEU 41 - QD1 LEU 45 Upper QD2 LEU 21 - H ILE 22 4.43 20 0.21 0.25 ++++++++++++*+++++++ peak 5477 Upper QD2 LEU 21 - HB3 LEU 27 3.57 20 0.11 0.18 +++++++++++*++++++++ peak 8198 Upper QD2 LEU 21 - QD2 LEU 27 3.58 20 0.23 0.26 ++++++++++++++*+++++ peak 6410 Upper QD2 LEU 21 - HA LEU 51 4.27 11 0.04 0.13 ++++ +++ + + * + peak 8424 Upper QD2 LEU 21 - HG2 ARG 57 4.84 6 0.02 0.10 * + ++ + + peak 8502 QD1 LEU 54 - HG2 ARG 57 Upper QD2 LEU 21 - QD2 LEU 114 3.91 12 0.03 0.09 ++ +++ ++ ++ ++ * peak 6411 Upper H ILE 22 - QG2 ILE 22 3.35 14 0.03 0.07 ++*++ +++ ++ ++++ peak 851 H ILE 22 - QD2 LEU 27 Upper H ILE 22 - QG2 ILE 22 3.65 20 0.09 0.10 +++*++++++++++++++++ peak 2154 Upper H ILE 22 - QD1 ILE 22 3.51 20 0.09 0.11 +++*++++++++++++++++ peak 854 Upper HA ILE 22 - QD1 ILE 22 3.51 20 0.26 0.28 ++*+++++++++++++++++ peak 2146 Upper HB ILE 22 - HB2 SER 29 4.10 10 0.12 0.29 + + ++ +++* ++ peak 6577 HB ILE 22 - HB3 SER 29 HB2 GLU 28 - HB3 SER 29 Upper QG2 ILE 22 - QG2 THR 23 4.05 20 0.55 0.60 ++++++++++*+++++++++ peak 6436 Upper QG2 ILE 22 - H SER 29 3.70 20 0.29 0.45 ++++++++++*+++++++++ peak 6569 Upper HG12 ILE 22 - QD2 LEU 27 3.77 9 0.02 0.06 ++ ++ +*++ + peak 6524 Upper HG13 ILE 22 - H THR 23 4.23 20 0.34 0.39 ++*+++++++++++++++++ peak 77 Upper HG13 ILE 22 - HB3 LEU 27 4.80 11 0.05 0.14 +++ +++++ +* + peak 8481 Upper QD1 ILE 22 - H THR 23 4.14 20 0.15 0.17 ++*+++++++++++++++++ peak 78 Upper QD1 ILE 22 - HA GLU 28 4.73 20 0.21 0.26 +++*++++++++++++++++ peak 6563 Upper QD1 ILE 22 - H SER 29 4.12 14 0.04 0.10 ++++++ +* ++++ ++ peak 6570 Upper QD1 ILE 22 - HB3 PRO 30 4.90 20 0.25 0.36 ++++++*+++++++++++++ peak 8033 Upper QD1 ILE 22 - QD1 ILE 34 4.25 12 0.05 0.12 ++++ +*++ + ++ + peak 6652 Upper HA THR 23 - QG2 THR 23 2.96 20 0.23 0.24 ++++++++++++++*+++++ peak 2185 Upper HA THR 23 - HA LEU 24 4.50 20 0.08 0.08 +++++++++++++++*++++ peak 6458 HA THR 23 - HA3 GLY 25 Upper HB THR 23 - H LEU 24 3.63 20 0.41 0.45 ++++++++++++++*+++++ peak 81 Upper H LEU 24 - QD2 LEU 24 3.73 13 0.04 0.13 *+ + +++++ +++ ++ peak 864 Upper HB2 LEU 24 - HB3 ARG 57 4.43 17 0.22 0.46 ++++*+++++ ++ +++++ peak 8479 Upper HG LEU 24 - HD21 ASN 118 5.48 20 0.14 0.23 ++++++++++++*+++++++ peak 8026 Upper QD1 LEU 24 - HG2 ARG 57 4.58 17 0.09 0.17 +* ++ +++++ ++++++++ peak 7041 Upper QD2 LEU 24 - H GLY 25 4.34 20 0.51 0.57 ++*+++++++++++++++++ peak 88 Upper QD2 LEU 24 - HD2 ARG 57 4.65 12 0.06 0.13 + +++++ ++ * +++ peak 6469 Upper QD2 LEU 24 - H LEU 58 4.65 6 0.02 0.07 + * ++ + + peak 7053 Upper QD2 LEU 24 - HA LEU 58 4.54 6 0.03 0.17 + + + * + + peak 6468 Upper QD2 LEU 24 - HG LEU 58 3.79 9 0.02 0.10 + + ++ ++* + + peak 8506 Upper H VAL 26 - HA LEU 27 4.26 20 0.29 0.36 +++++++++++++++*++++ peak 6539 Upper H VAL 26 - QD1 LEU 54 5.23 20 0.17 0.25 +++++++++++++++++++* peak 8497 Upper HB VAL 26 - HD2 ARG 53 4.46 11 0.03 0.09 + ++ +++ + + *++ peak 6974 Upper QG1 VAL 26 - HB3 LEU 27 4.45 15 0.09 0.19 ++++++ * +++ +++ ++ peak 8226 QG1 VAL 26 - QD2 LEU 58 Upper QG1 VAL 26 - H ARG 53 4.32 9 0.02 0.07 + ++ ++ * + ++ peak 6963 Upper QG1 VAL 26 - HG3 ARG 53 4.23 20 0.08 0.17 ++++++++++++++*+++++ peak 6967 Upper QG1 VAL 26 - HD2 ARG 53 3.93 6 0.02 0.07 ++ * + + + peak 6969 Upper H LEU 27 - QD1 LEU 27 3.58 20 0.25 0.27 +*++++++++++++++++++ peak 880 H LEU 27 - QD2 LEU 27 Upper H LEU 27 - H GLU 28 4.26 20 0.25 0.29 ++++++++++*+++++++++ peak 98 Upper HB2 LEU 27 - H GLU 28 4.02 11 0.04 0.10 ++++ +++ ++ * + peak 100 Upper HB3 LEU 27 - H GLU 28 3.89 18 0.09 0.13 ++*++ ++++ +++++++++ peak 101 Upper HG LEU 27 - QG1 VAL 50 4.12 20 0.14 0.22 ++++++++++++++++*+++ peak 6560 Upper QD1 LEU 27 - HB2 GLU 28 4.08 16 0.21 0.44 +++++ *+++ ++++ ++ + peak 6564 Upper QD1 LEU 27 - QD PHE 40 3.97 13 0.07 0.31 + ++++ ++++ + *+ + peak 8409 QD PHE 40 - QD1 LEU 41 Upper QD1 LEU 27 - HA LEU 41 3.45 20 0.12 0.16 *+++++++++++++++++++ peak 2813 HA LEU 41 - QD1 LEU 41 Upper QD1 LEU 27 - QB ALA 43 4.36 19 0.23 0.31 ++++++++++ +*+++++++ peak 6806 HB2 GLN 42 - QB ALA 43 Upper QD1 LEU 27 - H SER 44 3.96 20 0.56 0.69 ++++++++++*+++++++++ peak 6824 Upper QD2 LEU 27 - QG2 VAL 50 3.75 20 0.16 0.25 ++++++++++++++*+++++ peak 6526 Upper H GLU 28 - HB2 GLU 28 2.84 20 0.59 0.69 ++++++++++++++*+++++ peak 883 Upper H GLU 28 - HG3 GLU 28 3.28 8 0.08 0.66 + +*++ + + + peak 886 Upper H GLU 28 - H SER 29 3.86 20 0.68 0.75 ++*+++++++++++++++++ peak 1443 Upper HA GLU 28 - HG2 GLU 28 3.19 9 0.05 0.21 + + * ++++ + + peak 2329 HA GLU 28 - HG3 GLU 28 Upper HA GLU 28 - H SER 29 2.59 12 0.08 0.16 + +++ ++ ++*+ ++ peak 106 Upper HA GLU 28 - HB3 SER 29 3.55 20 0.48 0.60 +++++++++++*++++++++ peak 6579 Upper HB3 GLU 28 - H SER 29 3.29 20 0.39 0.56 ++*+++++++++++++++++ peak 108 Upper HG2 GLU 28 - HB3 SER 29 4.26 20 0.33 0.42 ++++++*+++++++++++++ peak 6567 Upper HB2 SER 29 - HG2 PRO 30 4.77 20 0.23 0.41 ++++++++++++++++++*+ peak 8185 Upper HB2 PRO 30 - H LYS 32 3.94 11 0.03 0.12 +++ + +++ ++ + * peak 6611 Upper HB3 PRO 30 - HG3 LYS 32 4.06 9 0.06 0.19 *++ + ++ + + + peak 8456 QG2 THR 116 - HB3 LYS 119 Upper HG2 PRO 30 - H LYS 32 3.24 15 0.22 0.37 *++++++++ + +++ ++ peak 904 H LYS 32 - HB3 LYS 32 Upper HG3 PRO 30 - H LYS 31 3.97 11 0.11 0.40 + ++++++ + * ++ peak 115 H LYS 31 - HB2 LYS 32 Upper HG3 PRO 30 - H LYS 31 5.22 8 0.05 0.20 +++ + ++ * + peak 5516 Upper HG3 PRO 30 - QD PHE 40 4.53 14 0.07 0.19 ++++ ++++ + *++ ++ peak 4666 HB2 PRO 37 - QD PHE 40 Upper H LYS 31 - QD1 ILE 34 4.92 10 0.05 0.13 ++++ +++* + + peak 6628 QD1 ILE 34 - H PHE 40 Upper HA LYS 31 - HD2 LYS 31 3.52 7 0.01 0.05 + * +++ + + peak 2402 HA LYS 31 - HD3 LYS 31 Upper HA LYS 31 - H LYS 32 3.31 9 0.02 0.05 +++ * ++ ++ + peak 119 Upper HB2 LYS 31 - H LYS 32 3.54 6 0.05 0.21 + *++ + + peak 120 Upper HB3 LYS 31 - H LYS 32 3.97 20 0.23 0.43 +++++++++++*++++++++ peak 121 Upper HG2 LYS 31 - H LYS 32 4.84 14 0.04 0.07 ++++ ++++ + *++ ++ peak 122 Upper HG3 LYS 31 - H LYS 32 4.85 19 0.06 0.12 ++++ ++++++++++++++* peak 123 Upper H LYS 32 - HB3 LYS 32 3.74 6 0.02 0.16 + + + +* + peak 2505 Upper H LYS 32 - HD2 LYS 32 4.75 8 0.02 0.07 ++ + + * + ++ peak 2545 H LYS 32 - HD3 LYS 32 Upper H LYS 32 - H THR 33 4.31 19 0.06 0.11 +++++++++++++++++ +* peak 128 Upper H LYS 32 - HA THR 33 4.87 20 0.25 0.34 +++++++++++++++*++++ peak 6612 Upper HA LYS 32 - HD2 LYS 32 4.22 8 0.01 0.07 ++ + * ++ + + peak 2546 HA LYS 32 - HD3 LYS 32 Upper HA LYS 32 - HB THR 33 4.16 20 0.49 0.54 ++++++++++++*+++++++ peak 6617 Upper HB2 LYS 32 - HA THR 33 4.71 19 0.15 0.30 ++++++++++++++*++ ++ peak 8753 HB2 LYS 32 - HB THR 33 Upper HB3 LYS 32 - HB THR 33 4.16 12 0.03 0.12 ++++ + ++ ++ + *+ peak 6616 Upper HG3 LYS 32 - H THR 33 4.53 16 0.08 0.18 ++++ ++ ++++*+++++ peak 133 Upper H THR 33 - H ILE 34 4.43 16 0.09 0.15 ++++ +++++ *++++++ peak 1446 Upper HB THR 33 - H ILE 34 3.20 20 0.39 0.53 +++++++++++++++++*++ peak 5536 Upper H ILE 34 - QG2 ILE 34 3.71 20 0.27 0.30 +++++++++++++++++++* peak 918 Upper H ILE 34 - HG12 ILE 34 3.73 16 0.20 0.30 ++++ +++++ +++++*+ peak 919 Upper H ILE 34 - QD1 ILE 34 4.10 16 0.16 0.23 *+++ +++++ +++++++ peak 2622 Upper HA ILE 34 - QD1 ILE 34 3.77 20 0.08 0.10 ++++++++++++++*+++++ peak 2593 Upper HB ILE 34 - QD PHE 40 4.57 17 0.08 0.14 +++++++++ ++ +++ +*+ peak 4667 QD PHE 40 - HB3 LEU 41 Upper QG2 ILE 34 - HG13 ILE 34 3.11 16 0.07 0.09 ++++ +++++ ++++*++ peak 2618 Upper QG2 ILE 34 - HA SER 35 4.11 8 0.02 0.13 + + + + ++* + peak 6626 QG2 ILE 34 - HA PHE 40 Upper QG2 ILE 34 - HG3 PRO 37 3.91 20 0.20 0.30 ++++++++++++*+++++++ peak 6636 Upper QG2 ILE 34 - H GLY 39 4.94 16 0.05 0.13 +++++++++ *+ ++ +++ peak 6621 Upper QG2 ILE 34 - HA PHE 40 4.58 12 0.06 0.25 ++ + + +++ ++ +* + peak 6735 Upper QG2 ILE 34 - QE PHE 40 4.34 20 0.14 0.23 +++++++++++++++*++++ peak 6623 Upper HG13 ILE 34 - QD PHE 40 5.29 9 0.04 0.13 ++ ++++ +* + peak 6632 Upper QD1 ILE 34 - HZ PHE 40 4.49 6 0.01 0.05 + ++++ * peak 6629 Upper HB3 ASP 36 - HD2 PRO 37 4.91 6 0.01 0.05 ++++ + * peak 6669 Upper H GLU 38 - HB2 GLU 38 3.30 20 0.29 0.30 +++++++++++++++++*++ peak 2705 Upper HA GLU 38 - H GLY 39 3.50 20 0.06 0.07 ++++*+++++++++++++++ peak 153 Upper HA GLU 38 - H PHE 40 3.91 20 0.34 0.37 ++++++++++++++*+++++ peak 6003 Upper HA GLU 38 - HB3 LEU 41 4.15 20 0.30 0.34 +++++*++++++++++++++ peak 6007 Upper HB2 GLU 38 - QD1 LEU 111 4.51 20 0.11 0.13 ++++++++++++*+++++++ peak 7910 Upper HB3 GLU 38 - QD1 LEU 41 4.61 20 0.28 0.37 +*++++++++++++++++++ peak 7027 HB2 GLU 56 - QD1 ILE 63 Upper HB3 GLU 38 - QD PHE 107 4.36 17 0.07 0.18 +++ ++++++++*++ +++ peak 4801 HB2 LEU 101 - QD PHE 107 Upper HG2 GLU 38 - HZ PHE 107 4.62 20 0.06 0.10 ++++++++++++++++++*+ peak 6719 Upper H GLY 39 - H LEU 41 4.09 20 0.11 0.14 +++++*++++++++++++++ peak 1585 Upper HA3 GLY 39 - H GLN 42 4.67 20 0.29 0.32 ++++*+++++++++++++++ peak 1592 Upper HA3 GLY 39 - H ALA 43 5.02 20 0.25 0.31 +++++++++++*++++++++ peak 1599 Upper H PHE 40 - QD PHE 40 3.99 20 0.16 0.19 +++++++++++++*++++++ peak 941 Upper H PHE 40 - HB3 LEU 41 5.00 17 0.09 0.12 ++++++++++*+ ++++ + peak 6737 H PHE 40 - HB3 GLN 42 Upper H PHE 40 - H GLN 42 4.16 20 0.05 0.08 ++++++++++*+++++++++ peak 1582 Upper HA PHE 40 - QE PHE 40 4.64 17 0.12 0.20 +++++++++ *+ +++ +++ peak 2740 Upper HB3 PHE 40 - H LEU 41 4.01 6 0.02 0.10 + +*++ + peak 164 Upper QD PHE 40 - HZ PHE 40 3.34 20 0.46 0.46 ++++*+++++++++++++++ peak 4570 Upper QD PHE 40 - QB ALA 43 4.76 17 0.14 0.24 ++++++*++ ++ +++ +++ peak 6813 Upper H LEU 41 - QD1 LEU 41 3.50 20 0.42 0.47 +++++++*++++++++++++ peak 2812 Upper H LEU 41 - QD2 LEU 41 3.73 19 0.06 0.09 ++++++++++++++* ++++ peak 947 Upper HA LEU 41 - H ALA 43 4.55 7 0.02 0.07 +++ ++ * + peak 1595 Upper HA LEU 41 - HA SER 44 4.71 20 0.50 0.56 ++++*+++++++++++++++ peak 6835 Upper HB2 LEU 41 - QD PHE 107 4.70 20 0.23 0.35 ++++++++++++*+++++++ peak 8294 Upper HG LEU 41 - H GLN 42 4.52 20 0.19 0.23 +++++++*++++++++++++ peak 172 Upper HG LEU 41 - HZ PHE 107 3.66 20 0.20 0.30 ++++++++++++*+++++++ peak 4774 Upper QD1 LEU 41 - HG LEU 45 4.03 20 0.42 0.49 ++++++++++++++++*+++ peak 8270 Upper QD2 LEU 41 - H GLN 42 4.17 20 0.38 0.44 +++++++++++++++*++++ peak 5565 Upper QD2 LEU 41 - QE PHE 107 3.99 20 0.39 0.61 +++++++++++++++*++++ peak 6767 Upper QD2 LEU 41 - HZ PHE 107 3.45 20 0.21 0.29 ++++++++++*+++++++++ peak 4778 HB2 GLN 42 - HZ PHE 107 Upper H GLN 42 - HG2 GLN 42 4.21 20 0.10 0.29 +++++++++++++*++++++ peak 2843 Upper H GLN 42 - HG2 GLN 42 3.86 20 0.16 0.22 +++++++++++++++*++++ peak 953 H GLN 42 - HB2 LEU 45 Upper H GLN 42 - HG3 GLN 42 4.16 20 0.23 0.48 ++++++++++++++++++*+ peak 2851 Upper H GLN 42 - QB ALA 43 4.20 20 0.33 0.37 ++++++*+++++++++++++ peak 6817 Upper H GLN 42 - H SER 44 4.12 19 0.08 0.15 *+++++++++++ +++++++ peak 1602 Upper HA GLN 42 - HZ PHE 107 4.17 16 0.15 0.23 ++++*+++++++ + ++ + peak 4770 Upper HG2 GLN 42 - H ALA 43 4.24 19 0.25 0.33 +*++++++++++ +++++++ peak 179 H ALA 43 - HB2 LEU 45 Upper HG2 GLN 42 - QB ALA 43 4.53 17 0.08 0.23 ++++ +++++*+ +++ +++ peak 6807 QB ALA 43 - HB3 LYS 46 Upper HG2 GLN 42 - QE PHE 107 4.04 20 0.11 0.26 +++++++++++++*++++++ peak 4789 Upper HG3 GLN 42 - H ALA 43 3.72 20 0.48 0.64 +*++++++++++++++++++ peak 180 Upper HE21 GLN 42 - QD PHE 107 3.42 19 0.26 0.28 ++++++++++++ ++*++++ peak 4620 QD PHE 107 - HZ PHE 107 Upper HE21 GLN 42 - QD PHE 107 4.99 14 0.05 0.09 +++ + ++++ + ++* ++ peak 6781 Upper HE22 GLN 42 - QD1 LEU 101 4.49 16 0.11 0.18 +++*++++++++ + ++ + peak 7723 Upper H SER 44 - HB2 SER 44 3.52 19 0.07 0.11 ++++++++++ +*+++++++ peak 962 Upper H LEU 45 - QD1 LEU 45 3.81 15 0.03 0.10 +++++++++ +*+ ++ + peak 970 Upper HB3 LEU 45 - H LYS 46 3.90 14 0.03 0.07 ++++ ++++ ++ + ++ * peak 977 Upper HB3 LEU 45 - H ASP 47 4.86 20 0.27 0.36 ++++++++++++*+++++++ peak 203 HD2 LYS 46 - H ASP 47 Upper QD1 LEU 45 - H LYS 46 4.50 20 0.25 0.31 ++++++++++*+++++++++ peak 5582 Upper QD2 LEU 45 - H LYS 46 4.53 20 0.20 0.22 ++++++++++*+++++++++ peak 195 Upper H LYS 46 - HG2 LYS 46 3.61 7 0.03 0.29 +* + + +++ peak 976 H LYS 46 - HG3 LYS 46 Upper H LYS 46 - HD3 LYS 46 4.47 20 0.21 0.27 +++++++*++++++++++++ peak 978 Upper HB3 LYS 46 - QE TYR 102 4.09 20 0.13 0.22 ++++++++++++++++++*+ peak 4822 Upper HD2 LYS 46 - QE TYR 102 4.54 20 0.10 0.19 +++++++++++++++++*++ peak 4824 Upper HD3 LYS 46 - QE TYR 102 4.38 18 0.08 0.34 ++++++++++++*++ ++ + peak 4823 Upper HA ASP 47 - HB2 CYS 76 4.48 8 0.02 0.10 ++ + + + +*+ peak 7331 Upper H GLY 48 - HB2 ASN 79 4.89 15 0.14 0.26 +++++ +++ +++++ + * peak 6876 Upper HA2 GLY 48 - H ASN 79 4.21 6 0.04 0.22 ++ + + +* peak 1663 HA GLU 75 - H ASN 79 Upper HA3 GLY 48 - HD22 ASN 79 4.61 17 0.14 0.28 ++++*++++ ++ ++++++ peak 7388 HA VAL 66 - HD22 ASN 79 Upper HA3 GLY 48 - H ILE 80 4.53 14 0.10 0.22 ++++++ + ++ +++*+ peak 7407 Upper H VAL 49 - QG1 VAL 49 3.30 20 0.46 0.47 ++++++++++++*+++++++ peak 991 Upper HA VAL 49 - HB2 CYS 52 4.77 20 0.11 0.17 ++*+++++++++++++++++ peak 6038 Upper QG1 VAL 49 - HD2 ARG 53 3.90 18 0.07 0.15 +*+++++++ ++++ +++++ peak 6968 Upper QG1 VAL 49 - QG2 VAL 66 3.09 7 0.03 0.13 + * + +++ + peak 7192 QG2 VAL 49 - QG2 VAL 66 Upper QG2 VAL 49 - HB VAL 66 4.85 15 0.08 0.20 ++++ ++ +++++ *++ + peak 7177 QD1 ILE 63 - HB VAL 66 Upper QG2 VAL 49 - H GLU 69 4.09 20 0.27 0.38 ++*+++++++++++++++++ peak 7240 Upper QG2 VAL 49 - HG3 PRO 70 3.45 20 0.24 0.32 +*++++++++++++++++++ peak 6909 Upper QG2 VAL 49 - H ASN 79 5.05 20 0.23 0.30 ++++++++++++++++*+++ peak 7372 Upper HA VAL 50 - HB2 ARG 53 4.39 10 0.03 0.12 +++ ++ + + + * + peak 6046 Upper HA VAL 50 - HG2 ARG 53 4.88 14 0.08 0.21 + +++ ++ ++++ * + ++ peak 8291 Upper HA VAL 50 - HD2 ARG 53 4.57 19 0.09 0.18 +*++++++++++++ +++++ peak 8289 Upper QG2 VAL 50 - H ARG 53 4.72 20 0.12 0.19 ++++*+++++++++++++++ peak 6960 H ARG 53 - HB3 LEU 54 Upper H LEU 51 - QD1 LEU 51 3.78 16 0.04 0.09 ++ +++ +++ + +++++*+ peak 1004 Upper H CYS 52 - QG2 ILE 63 4.71 20 0.36 0.43 ++++++++++++++*+++++ peak 7124 Upper H ARG 53 - HD2 ARG 53 4.56 19 0.15 0.21 +++++++++*++++ +++++ peak 3161 Upper H ARG 53 - H LEU 55 4.66 6 0.01 0.11 + * + ++ + peak 1629 Upper H ARG 53 - QG2 ILE 63 4.46 14 0.07 0.41 +++ ++ *+ +++++++ peak 6962 Upper HA ARG 53 - HD2 ARG 53 4.04 20 0.28 0.50 ++++++++++++++*+++++ peak 3162 Upper HA ARG 53 - HD3 ARG 53 4.13 20 0.49 0.54 *+++++++++++++++++++ peak 3170 Upper H LEU 54 - HG LEU 54 4.30 10 0.03 0.11 + ++ + + ++* ++ peak 1021 Upper H LEU 54 - QD2 LEU 54 4.02 20 0.13 0.17 ++++++++++++*+++++++ peak 1023 Upper HA LEU 54 - H LEU 58 4.88 17 0.06 0.12 ++ *+ +++++ ++++++++ peak 7069 Upper HG LEU 54 - QD1 LEU 58 3.76 14 0.05 0.11 +++++ ++ + + *++ ++ peak 7063 Upper QD1 LEU 54 - H ARG 57 4.65 12 0.06 0.20 ++ + +++ + +* ++ + peak 6976 Upper QD1 LEU 54 - H LEU 58 4.49 16 0.06 0.13 +++++ +* ++ + ++++++ peak 7054 Upper H LEU 55 - HG LEU 55 3.99 20 0.30 0.35 ++++++++*+++++++++++ peak 1028 Upper H LEU 55 - QD1 LEU 55 3.70 8 0.03 0.12 ++ ++ *+ + + peak 1029 H LEU 55 - QD1 ILE 63 Upper H LEU 55 - QD2 LEU 55 4.11 19 0.05 0.10 + ++++++++*+++++++++ peak 1030 Upper HA LEU 55 - H ARG 57 4.25 20 0.20 0.26 ++++*+++++++++++++++ peak 1637 Upper HA LEU 55 - QD1 LEU 58 3.70 10 0.03 0.10 * + +++ +++ ++ peak 8292 Upper HA LEU 55 - QD2 LEU 58 4.88 10 0.03 0.12 *+ ++++ ++ + + peak 7059 Upper HA LEU 55 - H LEU 59 4.31 12 0.04 0.12 *+ ++++ +++ + ++ peak 7071 Upper HG LEU 55 - QD PHE 83 4.66 18 0.07 0.12 ++++++++ +++++ +*+++ peak 8640 Upper QD1 LEU 55 - QD PHE 83 3.59 20 0.17 0.26 ++++++++++++++*+++++ peak 7003 Upper QD2 LEU 55 - H GLY 88 4.76 18 0.09 0.14 ++++*+++++ +++ +++++ peak 7553 Upper H GLU 56 - HG3 GLU 56 4.15 9 0.04 0.17 ++ +*+ + + + + peak 3285 Upper H GLU 56 - H LEU 59 4.18 20 0.31 0.38 +++++++++++*++++++++ peak 7081 Upper H GLU 56 - QG2 ILE 63 4.71 20 0.24 0.40 ++++++++++++++++*+++ peak 7030 Upper HA GLU 56 - HA PRO 60 3.84 7 0.01 0.05 + + +* + + + peak 7024 Upper HB2 GLU 56 - H LEU 59 4.39 20 0.55 0.61 ++*+++++++++++++++++ peak 7074 Upper HG2 GLU 56 - H ARG 57 5.02 8 0.04 0.16 +++++ * + + peak 261 Upper H ARG 57 - HG2 ARG 57 4.29 9 0.13 0.34 + + ++ ++ * + + peak 1041 Upper H ARG 57 - HG3 ARG 57 4.46 6 0.02 0.11 + + +* + + peak 1042 Upper HA ARG 57 - HG3 ARG 57 3.48 9 0.02 0.07 ++ + ++ * + ++ peak 3296 HA ALA 98 - HB3 LEU 101 Upper HA ARG 57 - HD2 ARG 57 3.33 10 0.08 0.21 + ++++ ++* + + peak 3332 Upper HA ARG 57 - HD3 ARG 57 3.43 7 0.05 0.34 ++* ++ + + peak 3340 Upper HG2 ARG 57 - H LEU 58 4.34 19 0.19 0.29 +++++++++++ +++++++* peak 267 Upper H LEU 58 - HB3 LEU 58 3.55 20 0.10 0.13 +++++++++*++++++++++ peak 1048 Upper H LEU 58 - QD1 LEU 59 4.62 12 0.02 0.06 ++++ + * + +++ ++ peak 7052 H LEU 58 - QD2 LEU 59 Upper HB3 LEU 58 - H LEU 59 3.67 20 0.44 0.49 +++++++*++++++++++++ peak 274 Upper HG LEU 58 - H LEU 59 3.76 16 0.06 0.13 ++++*+ +++ +++++ ++ peak 275 Upper QD1 LEU 58 - H LEU 59 3.69 20 0.28 0.31 +++++++++*++++++++++ peak 277 QD2 LEU 58 - H LEU 59 Upper QD1 LEU 58 - HA THR 121 4.26 20 0.34 0.38 +++*++++++++++++++++ peak 8078 Upper QD1 LEU 58 - H ALA 122 4.65 12 0.05 0.15 + + +++ + +*++ ++ peak 8096 QG1 VAL 120 - H ALA 122 Upper QD2 LEU 58 - HB THR 121 3.89 18 0.05 0.12 * + ++++++++++++++++ peak 8748 Upper QD2 LEU 58 - QG2 THR 121 3.36 16 0.07 0.14 +++ +++++*++ + + +++ peak 6367 Upper H LEU 59 - HB3 LEU 59 3.68 20 0.09 0.12 ++*+++++++++++++++++ peak 1055 Upper H LEU 59 - QD1 LEU 59 3.84 20 0.15 0.24 ++++++++++*+++++++++ peak 1057 Upper H LEU 59 - QD2 LEU 59 3.73 9 0.02 0.05 + ++ + + +*+ + peak 1058 Upper QD1 LEU 59 - HA SER 90 4.18 19 0.09 0.13 +++++++++++++++++ *+ peak 7572 HA SER 90 - QD2 LEU 91 Upper HA PRO 60 - H THR 62 3.98 6 0.02 0.06 + + * + + + peak 7100 Upper H THR 62 - QG2 THR 62 3.63 20 0.21 0.22 +++++++++++++++++*++ peak 1065 Upper H THR 62 - HB ILE 63 4.24 20 0.11 0.15 +++++++++++++++*++++ peak 7098 Upper QG2 THR 62 - HA ILE 63 4.37 7 0.02 0.10 * + ++ + + + peak 7109 Upper QG2 THR 62 - QD1 ILE 63 3.69 12 0.02 0.05 +++ + ++ + ++ *++ peak 7149 Upper H ILE 63 - QG2 ILE 63 3.66 20 0.10 0.10 ++*+++++++++++++++++ peak 1069 Upper HA ILE 63 - H LYS 65 3.74 20 0.12 0.18 ++++++++*+++++++++++ peak 7172 Upper HB ILE 63 - H GLU 64 3.92 9 0.02 0.06 *++++ + + ++ peak 1077 H GLU 64 - HG2 GLU 64 Upper QG2 ILE 63 - HA GLU 64 3.87 20 0.31 0.45 +*++++++++++++++++++ peak 7145 Upper QG2 ILE 63 - HB2 GLU 64 4.14 15 0.06 0.14 + ++*+ ++ ++++++ ++ peak 7139 QG2 ILE 63 - HB3 GLU 64 Upper QG2 ILE 63 - HG3 GLU 64 4.98 14 0.06 0.14 + + ++++++*++ ++ + peak 6568 Upper QG2 ILE 63 - H VAL 66 3.38 20 0.21 0.34 +++++++++++++++++*++ peak 1093 H VAL 66 - QG2 VAL 66 Upper QG2 ILE 63 - HG2 GLU 82 3.94 8 0.02 0.08 ++ ++ + * ++ peak 8649 Upper QD1 ILE 63 - HB2 GLU 64 4.66 6 0.05 0.21 + + + + * + peak 7157 QD1 ILE 63 - HB3 GLU 64 HB3 GLU 64 - HG2 LYS 65 HB3 GLU 64 - HG3 LYS 65 Upper QD1 ILE 63 - H LYS 65 4.48 17 0.08 0.15 + +++++ *+ +++++++++ peak 7130 Upper QD1 ILE 63 - H GLU 82 5.11 20 0.17 0.28 ++++++++++*+++++++++ peak 7457 Upper H GLU 64 - HG3 GLU 64 3.95 8 0.03 0.11 *+++ ++ ++ peak 3564 Upper HA GLU 64 - HG3 GLU 64 3.39 17 0.13 0.17 *++++++ + +++++++++ peak 3545 Upper HA GLU 64 - H LYS 65 3.42 20 0.13 0.13 +++++*++++++++++++++ peak 300 Upper HG2 GLU 64 - H LYS 65 3.89 20 0.08 0.13 *+++++++++++++++++++ peak 303 Upper H LYS 65 - HG2 LYS 65 3.69 6 0.08 0.62 + * + + + + peak 1084 H LYS 65 - HG3 LYS 65 Upper H LYS 65 - HD2 LYS 65 4.35 10 0.05 0.23 + + +* + ++ + ++ peak 1086 H LYS 65 - HD3 LYS 65 Upper H LYS 65 - H VAL 66 3.93 20 0.43 0.51 ++++++++++++*+++++++ peak 1472 Upper H LYS 65 - H VAL 66 4.07 10 0.03 0.12 + * ++ + +++ ++ peak 305 H VAL 66 - QD TYR 67 Upper H LYS 65 - HB2 GLU 82 4.60 11 0.03 0.06 ++ + + + + + +* ++ peak 7164 H LYS 65 - HB3 GLU 82 Upper HA LYS 65 - HD2 LYS 65 3.62 8 0.05 0.25 +*++ + + + + peak 3631 HA LYS 65 - HD3 LYS 65 Upper HA LYS 65 - QG1 VAL 66 4.14 20 0.50 0.71 +++++++++++++++*++++ peak 7193 Upper HA LYS 65 - QG2 VAL 66 4.18 20 0.80 0.98 ++++++++++++++*+++++ peak 7194 Upper HG2 LYS 65 - H VAL 66 3.52 8 0.03 0.19 + ++ + + +* + peak 310 HG3 LYS 65 - H VAL 66 Upper HG2 LYS 65 - QE TYR 67 3.95 7 0.02 0.07 + + *+ + ++ peak 4700 HG3 LYS 65 - QE TYR 67 Upper H VAL 66 - QG2 VAL 66 3.59 20 0.35 0.42 +++++++++++++++++*++ peak 3675 Upper QG1 VAL 66 - HB3 PRO 68 4.11 15 0.10 0.19 + +++ ++++++ +* +++ peak 7180 QG1 VAL 66 - HG2 PRO 68 Upper QG1 VAL 66 - H GLU 69 5.02 15 0.11 0.18 + +++ +*++++ ++ +++ peak 7241 Upper QG1 VAL 66 - HD21 ASN 79 4.87 20 0.26 0.35 ++++++++++*+++++++++ peak 7203 Upper QG1 VAL 66 - HD22 ASN 79 4.44 19 0.07 0.17 +*++++++++++ +++++++ peak 7200 Upper QG2 VAL 66 - HB2 PRO 68 5.04 20 0.33 0.51 ++++++++++++++*+++++ peak 8509 Upper QG2 VAL 66 - H GLU 82 4.63 16 0.07 0.15 ++++++ * +++ + +++++ peak 7456 H GLU 82 - QD1 LEU 84 Upper HA TYR 67 - HB2 PRO 68 4.86 20 0.16 0.21 +++++++++++++++*++++ peak 8317 Upper HB2 TYR 67 - H ARG 71 4.58 20 0.24 0.29 ++++++++++++*+++++++ peak 7280 HB3 TYR 67 - H ARG 71 Upper QE TYR 67 - HG2 GLU 75 4.33 19 0.12 0.29 ++*+++++++++ +++++++ peak 4697 Upper QE TYR 67 - H SER 78 4.56 7 0.03 0.11 *+ + + ++ + peak 4817 QE TYR 67 - HD22 ASN 79 Upper QE TYR 67 - H SER 78 4.68 15 0.09 0.22 *+++++ + ++ ++++++ peak 7360 Upper QE TYR 67 - HA SER 78 4.67 12 0.04 0.17 ++ ++ +++++* + + peak 7367 Upper HA PRO 68 - H GLU 69 3.54 11 0.02 0.02 + +++ ++ + * +++ peak 320 Upper HG3 PRO 68 - H GLU 69 3.29 17 0.32 0.47 + +++ ++*++++++ ++++ peak 324 Upper H GLU 69 - HB2 GLU 69 3.19 20 0.36 0.46 ++++++++++++*+++++++ peak 1102 Upper H GLU 69 - HB3 GLU 69 3.11 11 0.23 0.44 + + +++++ + *+ + peak 1103 Upper H GLU 69 - HG2 GLU 69 3.92 9 0.09 0.23 ++ + + +* + + + peak 3777 Upper HA GLU 69 - HG2 GLU 69 3.56 11 0.06 0.12 + + +++++ + *+ + peak 3778 Upper HB3 GLU 69 - HG2 GLU 69 2.85 9 0.06 0.13 *+ + + ++ + + + peak 3780 Upper HB3 GLU 69 - HD3 PRO 70 4.64 9 0.09 0.21 ++ + + ++ * + + peak 8325 Upper HG2 GLU 69 - HD3 PRO 70 4.92 11 0.12 0.25 + + ++*++ + ++ + peak 7247 Upper HG3 GLU 69 - HD2 PRO 70 5.40 9 0.04 0.11 ++ + + ++ * + + peak 7249 Upper HG3 GLU 69 - HD3 PRO 70 5.07 20 0.19 0.27 +++++++++++++*++++++ peak 7248 Upper HB3 PRO 70 - H GLU 75 4.90 17 0.10 0.27 +++++++++ +++* ++++ peak 7304 Upper HG3 PRO 70 - H ARG 71 4.55 20 0.13 0.21 ++*+++++++++++++++++ peak 331 Upper HG3 PRO 70 - HD21 ASN 79 4.14 20 0.23 0.35 +++++*++++++++++++++ peak 7273 Upper HG3 PRO 70 - HD22 ASN 79 3.79 20 0.19 0.26 ++++++++++*+++++++++ peak 7272 Upper H ARG 71 - HB2 ARG 71 3.76 11 0.03 0.06 *++ + + ++ ++ ++ peak 1108 Upper H ARG 71 - HG2 ARG 71 3.72 7 0.05 0.22 * + ++ + + + peak 3870 H ARG 71 - HG3 ARG 71 Upper H ARG 71 - HG2 GLU 75 4.12 8 0.02 0.06 + + + +*+++ peak 8415 Upper HA ARG 71 - HD3 ARG 71 4.16 7 0.03 0.15 ++ +* ++ + peak 3845 Upper HB3 ARG 71 - HD3 ARG 71 3.89 11 0.03 0.11 *++ ++ + ++ + ++ peak 3861 Upper H SER 72 - HA GLU 75 5.14 20 0.14 0.26 +++++++++++++*++++++ peak 7287 Upper HB2 GLU 73 - QE TYR 102 4.24 9 0.05 0.20 + ++ + *+ + ++ peak 4756 Upper HB3 GLU 73 - QE TYR 102 4.13 7 0.03 0.13 ++ * + + + + peak 4757 Upper HG2 GLU 73 - H LEU 77 4.96 8 0.04 0.19 + ++ + + +* + peak 7356 HG3 GLU 73 - H LEU 77 Upper H SER 74 - HG LEU 77 4.57 7 0.01 0.05 *++ + + + + peak 642 HG13 ILE 124 - H GLY 125 Upper HA SER 74 - HB2 GLU 75 5.01 16 0.09 0.20 +*+ +++++ ++ ++++++ peak 7302 HA SER 74 - HG2 GLU 75 Upper HA SER 74 - H CYS 76 4.16 11 0.05 0.16 + ++ + ++*+ + ++ peak 1646 Upper HA SER 74 - HB2 LEU 77 4.48 20 0.10 0.14 ++++++++*+++++++++++ peak 6087 Upper H GLU 75 - HB2 GLU 75 3.46 18 0.12 0.17 +++++*++++++ ++++++ peak 1130 Upper HG2 GLU 75 - H CYS 76 4.25 16 0.11 0.19 ++ +++*++++ ++++++ peak 360 Upper HA CYS 76 - H ASN 79 3.77 11 0.06 0.23 *+ + ++ +++++ + peak 1662 Upper HB2 CYS 76 - QE TYR 102 3.70 6 0.04 0.25 + *+ +++ peak 4752 Upper HB3 CYS 76 - QE TYR 102 3.71 6 0.05 0.22 + ++ *++ peak 4750 Upper H LEU 77 - HB2 LEU 77 3.43 20 0.16 0.17 +++++++++++++*++++++ peak 1140 Upper HG LEU 77 - H SER 78 4.05 20 0.27 0.34 ++*+++++++++++++++++ peak 370 Upper QD1 LEU 77 - H SER 78 4.28 19 0.10 0.26 +++++++++ +++++++++* peak 372 Upper QD1 LEU 77 - QD1 ILE 80 4.20 20 0.21 0.27 +++++++++++++*++++++ peak 7420 Upper HA SER 78 - HB3 SER 78 2.47 11 0.05 0.23 ++ + +++ + + +*+ peak 4035 Upper HA SER 78 - HD2 ARG 81 4.23 10 0.03 0.07 + + *+ + +++ + + peak 7443 Upper HB3 SER 78 - H ASN 79 3.61 17 0.08 0.26 ++++++++++ ++*+ ++ + peak 376 Upper H ASN 79 - HD22 ASN 79 3.62 20 0.28 0.32 ++++++++++*+++++++++ peak 1154 Upper H ASN 79 - QD1 ILE 80 4.72 16 0.05 0.11 +++++ ++* ++++ ++ ++ peak 7371 Upper HA ASN 79 - HD21 ASN 79 4.32 20 0.21 0.23 +++++++++*++++++++++ peak 4048 Upper HA ASN 79 - HD22 ASN 79 4.72 20 0.10 0.15 +++++++++*++++++++++ peak 666 Upper H ILE 80 - H GLU 82 3.80 18 0.08 0.17 ++++*+ +++ +++++++++ peak 1669 Upper HA ILE 80 - HZ PHE 96 5.02 9 0.03 0.09 ++ + ++ + *+ + peak 7389 Upper QG2 ILE 80 - QD PHE 96 3.91 15 0.05 0.10 +++++ ++*+++ +++ + peak 4711 Upper QD1 ILE 80 - H GLN 103 5.00 20 0.15 0.29 ++++++++++*+++++++++ peak 7396 Upper HA ARG 81 - HD3 ARG 81 4.99 8 0.05 0.14 + + + + * + + + peak 4153 Upper HA ARG 81 - HB3 LEU 84 4.12 20 0.10 0.18 ++++*+++++++++++++++ peak 6136 Upper HB2 ARG 81 - QB ALA 98 3.50 13 0.06 0.16 + + + + +*+++ ++++ peak 7664 Upper H GLU 82 - HG2 GLU 82 4.16 6 0.02 0.09 *++ +++ peak 1174 Upper HA PHE 83 - H CYS 87 3.91 20 0.17 0.24 ++++++++++++++*+++++ peak 6148 Upper QD PHE 83 - HB THR 95 4.93 20 0.17 0.21 ++++++++++++++*+++++ peak 7621 Upper H LEU 84 - H GLY 86 3.91 20 0.13 0.18 +++*++++++++++++++++ peak 1689 Upper HB3 LEU 84 - H GLY 88 4.44 17 0.19 0.29 + +++++++ +*+++++ ++ peak 7551 HG CYS 87 - H GLY 88 Upper QD1 LEU 84 - H ARG 85 4.37 17 0.07 0.23 ++++++ ++*++ + +++++ peak 417 Upper QD1 LEU 84 - HZ PHE 96 4.24 20 0.11 0.15 ++*+++++++++++++++++ peak 4731 Upper QD1 LEU 84 - H ASN 99 5.09 20 0.12 0.20 +*++++++++++++++++++ peak 7673 Upper QD2 LEU 84 - H ARG 85 4.63 15 0.04 0.08 ++ +++ + ++++*++++ peak 416 Upper QD2 LEU 84 - H CYS 87 5.07 7 0.03 0.15 + + + + + + * peak 7529 Upper QD2 LEU 84 - QD2 LEU 93 4.74 20 0.32 0.39 ++++++*+++++++++++++ peak 8165 Upper QD2 LEU 84 - H THR 95 4.97 15 0.05 0.12 +++ +++++*++ + +++ peak 7622 Upper QD2 LEU 84 - QB ALA 98 4.78 20 0.20 0.28 ++++++++++++++*+++++ peak 7668 Upper H ARG 85 - HG2 ARG 85 4.62 8 0.01 0.03 ++ +* ++ + + peak 1194 Upper HA ARG 85 - H ALA 89 4.74 20 0.13 0.21 +++++++++*++++++++++ peak 1715 Upper HB2 ARG 85 - H CYS 87 4.62 20 0.18 0.27 +++++++++++*++++++++ peak 7523 HB3 ARG 85 - H CYS 87 Upper HA3 GLY 86 - H CYS 87 3.44 20 0.11 0.12 +++++++++++*++++++++ peak 428 Upper HA3 GLY 86 - H GLY 88 3.58 20 0.31 0.41 +++++++++*++++++++++ peak 1706 Upper H CYS 87 - QB ALA 89 4.80 20 0.09 0.16 +++++++++++*++++++++ peak 7524 Upper HA CYS 87 - H GLY 88 3.22 20 0.24 0.25 +++++++++*++++++++++ peak 430 Upper HA CYS 87 - H ALA 89 3.82 20 0.20 0.25 ++++++++++++*+++++++ peak 1711 Upper HA CYS 87 - QD2 LEU 91 4.08 20 0.39 0.50 +++++++++++++++++++* peak 7587 HB3 SER 90 - QD2 LEU 91 Upper HB3 CYS 87 - QD1 LEU 93 4.89 12 0.07 0.22 +*+ + +++++ +++ peak 8523 Upper HG CYS 87 - QD2 LEU 93 3.49 8 0.03 0.22 + +++ * ++ + peak 8167 Upper H GLY 88 - H SER 90 4.37 16 0.07 0.15 + +++++++ + +++*+ ++ peak 1718 Upper H GLY 88 - H LEU 93 4.99 20 0.15 0.28 +++++++++++*++++++++ peak 7549 Upper QB ALA 89 - HB2 SER 90 3.97 19 0.07 0.13 +++++++++++*+++ ++++ peak 7573 Upper H SER 90 - QD1 LEU 91 4.85 17 0.12 0.20 + +++*+++ +++++++ ++ peak 7569 H SER 90 - QD2 LEU 93 Upper H SER 90 - QD2 LEU 91 3.79 16 0.19 0.31 + +*+++++ + +++++ ++ peak 4400 H LEU 91 - QD2 LEU 91 Upper HA SER 90 - H LEU 91 3.54 13 0.02 0.03 ++ ++ ++* +++++ + peak 440 Upper HB2 SER 90 - QD1 LEU 91 4.51 14 0.10 0.21 +++ ++ ++++++ *++ peak 7576 Upper H LEU 91 - HB3 LEU 91 3.34 20 0.16 0.24 +++++++++*++++++++++ peak 1218 Upper H LEU 91 - HA ARG 92 4.47 20 0.25 0.30 +++++++++++*++++++++ peak 7583 Upper HA LEU 91 - QG2 VAL 120 4.68 16 0.07 0.13 + +++++++ * +++++ ++ peak 8067 Upper HB2 LEU 91 - QG1 VAL 120 5.16 16 0.14 0.25 + +++++++ + ++*++ ++ peak 8362 Upper HB3 LEU 91 - HG LEU 91 2.71 20 0.30 0.31 +*++++++++++++++++++ peak 4396 Upper HG LEU 91 - QG1 VAL 120 4.39 19 0.09 0.16 ++++++++++++ ++++*++ peak 8367 HG LEU 93 - QG1 VAL 120 Upper QD1 LEU 91 - QG2 THR 121 3.28 6 0.02 0.08 * +++++ peak 8085 Upper QD2 LEU 91 - H ARG 92 4.11 20 0.61 0.67 +++++++++++++++*++++ peak 5792 Upper QD2 LEU 91 - QG2 THR 116 3.89 20 0.15 0.28 +*++++++++++++++++++ peak 8368 Upper H ARG 92 - HB3 ARG 92 3.99 20 0.08 0.10 ++*+++++++++++++++++ peak 1225 Upper H ARG 92 - QD1 LEU 93 4.99 14 0.06 0.13 ++++ ++ *+++ ++ ++ peak 8528 QD1 LEU 93 - H LEU 114 Upper HB2 ARG 92 - H LEU 93 3.82 20 0.22 0.30 +++++++++++++++++*++ peak 452 Upper HB3 ARG 92 - H LEU 93 4.03 20 0.10 0.23 +++++++++*++++++++++ peak 453 Upper H LEU 93 - QD1 LEU 93 4.14 16 0.05 0.09 + +++++++ + *++++ ++ peak 4505 Upper H LEU 93 - H GLU 94 4.05 20 0.41 0.44 +++++++++++++++++*++ peak 1496 Upper H LEU 93 - QG2 THR 95 4.69 12 0.02 0.07 +++++*+++ + + + peak 7595 Upper HA LEU 93 - QD1 LEU 93 3.70 20 0.11 0.27 +++++++++++*++++++++ peak 4476 Upper HA LEU 93 - QD2 LEU 93 3.43 20 0.44 0.53 ++++++++++++*+++++++ peak 4475 Upper HA LEU 93 - QD2 LEU 93 3.35 20 0.13 0.20 +++*++++++++++++++++ peak 4499 QD2 LEU 93 - HB THR 116 Upper HA LEU 93 - HB3 GLU 94 4.18 20 0.37 0.40 +++++++++++++++*++++ peak 7598 Upper HA LEU 93 - HG3 GLU 94 4.95 20 0.09 0.12 +++++++++++++*++++++ peak 7599 Upper QD1 LEU 93 - QG2 VAL 120 3.13 20 0.22 0.26 *+++++++++++++++++++ peak 8378 Upper QD2 LEU 93 - QG2 THR 116 3.21 20 0.08 0.29 +++++++++++*++++++++ peak 8379 Upper QD2 LEU 93 - H LEU 117 4.22 20 0.13 0.20 +++++++++++*++++++++ peak 7613 Upper H GLU 94 - HB2 GLU 94 3.18 20 0.15 0.42 ++++++++++++++++++*+ peak 1239 Upper H GLU 94 - H THR 95 4.09 20 0.50 0.52 ++++++++++++++++++*+ peak 465 Upper HB3 GLU 94 - H THR 95 3.70 20 0.24 0.52 +++++++++++*++++++++ peak 468 Upper H THR 95 - H PHE 96 4.20 20 0.12 0.16 +++++++++++*++++++++ peak 471 Upper QG2 THR 95 - H PHE 96 3.52 13 0.03 0.07 ++ ++ + ++ +++ *++ peak 474 Upper QG2 THR 95 - QD PHE 96 4.21 20 0.17 0.28 +++++++++++++++++*++ peak 4712 Upper QG2 THR 95 - HB3 SER 113 4.73 12 0.03 0.08 + +++ + ++ + *+ ++ peak 7936 Upper QD PHE 96 - HZ PHE 96 3.50 20 0.30 0.30 ++++*+++++++++++++++ peak 4601 Upper QD PHE 96 - HB3 ASP 100 4.41 10 0.05 0.12 +++ ++++ *+ + peak 4819 Upper QD PHE 96 - HD2 LYS 109 5.15 16 0.10 0.21 +++++++ *++ ++++ ++ peak 7849 QD PHE 96 - HD3 LYS 109 Upper HZ PHE 96 - QD1 LEU 101 4.39 17 0.06 0.12 +*+++++++++++ + ++ + peak 8743 Upper HZ PHE 96 - QD2 LEU 114 3.59 20 0.09 0.14 ++++++++++++++*+++++ peak 7948 Upper H ASP 97 - HB2 ASP 97 3.34 7 0.02 0.07 + +++ ++ * peak 1256 Upper HB3 ASP 97 - H ALA 98 4.21 20 0.16 0.21 +++++++++++++++++++* peak 485 Upper QB ALA 98 - HB3 ASN 99 5.15 20 0.14 0.29 +++++++++++++++++++* peak 7679 Upper QB ALA 98 - QD TYR 102 4.35 20 0.40 0.48 +++++*++++++++++++++ peak 4744 Upper H ASN 99 - HB3 ASN 99 3.39 20 0.18 0.21 +++++++++++++++++++* peak 1264 Upper HA ASN 99 - HB2 TYR 102 3.30 20 0.15 0.21 ++++++++++++*+++++++ peak 6180 Upper HB2 ASN 99 - HD22 ASN 99 3.78 13 0.13 0.21 ++ + +++++* ++++ peak 679 Upper HB2 ASN 99 - HG3 GLN 105 4.91 18 0.05 0.09 ++++++++++ ++*+++++ peak 7785 Upper HA ASP 100 - H GLN 103 4.33 12 0.03 0.10 * + ++++ + + ++++ peak 1737 Upper HA ASP 100 - HB2 ASN 106 4.69 20 0.15 0.25 +++++++++++++*++++++ peak 7805 Upper HB2 ASP 100 - HB2 GLN 105 4.73 16 0.06 0.12 ++++ ++++++ +*+ +++ peak 7782 Upper HB2 ASP 100 - HD21 ASN 106 3.66 11 0.04 0.10 ++ + + +++*++ + peak 685 HB2 ASN 106 - HD21 ASN 106 Upper H LEU 101 - QD1 LEU 101 3.95 20 0.28 0.29 +++++++++++++*++++++ peak 1276 Upper H LEU 101 - QD2 LEU 101 4.00 20 0.22 0.26 +++++++++++*++++++++ peak 1277 Upper H LEU 101 - QG1 VAL 110 5.00 10 0.03 0.09 + +++ *+ + ++ + peak 7699 Upper HA LEU 101 - QD2 LEU 101 3.77 20 0.15 0.18 ++++++++++++++++++*+ peak 4650 Upper QD1 LEU 101 - QD TYR 102 4.78 19 0.10 0.17 ++++++++++*++++ ++++ peak 4746 Upper QD1 LEU 101 - QE PHE 107 3.20 20 0.13 0.30 +++++++++++++*++++++ peak 4794 Upper H TYR 102 - QD TYR 102 3.92 20 0.19 0.24 +++++++++*++++++++++ peak 4737 Upper QD TYR 102 - HG2 GLN 103 3.96 20 0.13 0.20 ++++++++++++*+++++++ peak 7761 Upper QD TYR 102 - HE22 GLN 103 4.50 20 0.12 0.17 ++++++++++++*+++++++ peak 7764 Upper QD TYR 102 - H GLY 104 5.00 20 0.22 0.35 +++++++++++*++++++++ peak 7777 Upper H GLN 103 - HA3 GLY 104 4.87 20 0.21 0.25 ++*+++++++++++++++++ peak 7770 Upper HA GLN 103 - HG2 GLN 103 3.65 19 0.11 0.12 ++ +++++++++*+++++++ peak 4741 Upper HA GLN 103 - H GLN 105 4.75 10 0.03 0.12 ++++ + + * ++ + peak 7766 Upper HA GLN 105 - H ASN 106 3.35 20 0.16 0.21 +*++++++++++++++++++ peak 5850 Upper HA GLN 105 - H PHE 107 4.82 20 0.24 0.36 ++++++++++++*+++++++ peak 7809 Upper HB2 GLN 105 - HD21 ASN 106 4.88 11 0.08 0.18 ++ + + +++*++ + peak 8674 Upper HB2 GLN 105 - HD22 ASN 106 4.95 9 0.07 0.23 ++ + + + +*++ peak 7797 Upper HG2 GLN 105 - H ASN 106 4.10 20 0.13 0.19 ++++++++++*+++++++++ peak 528 HG3 GLN 105 - H ASN 106 Upper HA ASN 106 - HD21 ASN 106 4.25 16 0.08 0.16 ++++ ++++++*+++ + + peak 4806 Upper HB3 ASN 106 - HD21 ASN 106 3.43 10 0.02 0.05 ++ + + ++* ++ + peak 686 Upper HB3 ASN 106 - HD2 LYS 109 4.23 7 0.02 0.09 +++ + * + + peak 7791 HB3 ASN 106 - HD3 LYS 109 Upper HD21 ASN 106 - HD2 LYS 109 4.33 8 0.05 0.18 ++ + +* +++ peak 7795 HD21 ASN 106 - HD3 LYS 109 Upper HD21 ASN 106 - HE2 LYS 109 4.43 8 0.05 0.22 ++ + +++ + * peak 7802 HD21 ASN 106 - HE3 LYS 109 Upper HD22 ASN 106 - HD2 LYS 109 4.13 8 0.06 0.20 ++ * + + + ++ peak 7799 Upper HD22 ASN 106 - HE3 LYS 109 4.42 6 0.02 0.22 + + + +*+ peak 7801 Upper HA PHE 107 - QE PHE 107 4.34 20 0.13 0.22 ++++++++++*+++++++++ peak 4825 Upper HA PHE 107 - H LYS 109 4.14 18 0.08 0.17 ++*++++++++++++ +++ peak 1741 Upper QD PHE 107 - HZ PHE 107 3.67 20 0.13 0.13 ++++++++++++++*+++++ peak 4624 Upper QD PHE 107 - QD1 LEU 111 3.58 20 0.12 0.19 ++++++++++++*+++++++ peak 4809 Upper QE PHE 107 - QG2 VAL 110 3.90 16 0.07 0.16 +++++++ +++ ++++ +* peak 4799 Upper HZ PHE 107 - QG1 VAL 110 4.28 19 0.15 0.22 ++++++++++ ++++++*++ peak 4781 Upper HZ PHE 107 - HB3 LEU 111 4.22 20 0.09 0.20 +++++++++++++*++++++ peak 4777 Upper HZ PHE 107 - QD2 LEU 111 4.13 20 0.08 0.16 +++++++++++++*++++++ peak 7894 Upper H ASN 108 - HB3 ASN 108 3.42 20 0.15 0.18 +++++++++++++++++*++ peak 1319 Upper HA ASN 108 - HB2 LEU 111 3.40 20 0.29 0.33 +*++++++++++++++++++ peak 6199 Upper HA ASN 108 - H SER 112 4.03 16 0.08 0.13 ++*++++++++ ++++ + peak 1756 Upper HB2 ASN 108 - H LYS 109 3.93 7 0.01 0.04 + * ++ ++ + peak 546 Upper H LYS 109 - HB2 LYS 109 3.34 20 0.24 0.26 +++++++++++++++*++++ peak 1324 Upper H LYS 109 - HD2 LYS 109 3.98 16 0.07 0.17 +++++++ +++ +*++ ++ peak 1329 H LYS 109 - HD3 LYS 109 Upper H LYS 109 - HE3 LYS 109 4.54 6 0.05 0.25 + + ++ + * peak 1331 Upper H LYS 109 - H LEU 111 4.37 20 0.08 0.16 +++++++*++++++++++++ peak 1743 Upper HA LYS 109 - HD3 LYS 109 3.75 20 0.31 0.67 +++++++*++++++++++++ peak 4941 Upper HA LYS 109 - HE2 LYS 109 4.38 15 0.04 0.12 + +++++ ++* ++++ ++ peak 4961 HA LYS 109 - HE3 LYS 109 Upper HB2 LYS 109 - H VAL 110 4.01 17 0.04 0.07 ++++++++++*++ + ++ + peak 552 Upper HG2 LYS 109 - H VAL 110 4.73 6 0.03 0.15 * + + ++ + peak 554 Upper HD2 LYS 109 - H VAL 110 5.24 16 0.19 0.27 +++++++ +++ *+++ ++ peak 557 HD3 LYS 109 - H VAL 110 Upper H VAL 110 - QG1 VAL 110 3.69 20 0.07 0.08 +++*++++++++++++++++ peak 4980 Upper H VAL 110 - HB3 LEU 111 4.44 20 0.12 0.14 +++++++++*++++++++++ peak 7884 Upper HA LEU 111 - HB3 LEU 114 4.45 20 0.35 0.39 +++++++++++*++++++++ peak 6222 Upper HB3 LEU 111 - QG2 VAL 115 3.73 20 0.50 0.53 ++*+++++++++++++++++ peak 7978 Upper QD1 LEU 111 - H SER 112 4.30 20 0.25 0.28 ++++++++++++++*+++++ peak 5884 Upper HA SER 112 - H LEU 114 4.46 20 0.07 0.10 +++*++++++++++++++++ peak 6225 Upper HB2 SER 112 - QG1 VAL 115 4.96 20 0.25 0.29 +++++++++++++++++*++ peak 7923 Upper HB3 SER 112 - H SER 113 3.20 7 0.02 0.04 + + ++ + +* peak 575 Upper H LEU 114 - HB3 LEU 114 3.42 20 0.15 0.16 +++++++++++*++++++++ peak 1355 Upper H LEU 114 - QD1 LEU 114 3.59 20 0.08 0.12 +++++++++++++++++++* peak 1358 Upper HA LEU 114 - H THR 116 3.99 20 0.15 0.23 ++++++*+++++++++++++ peak 1773 Upper HG LEU 114 - QG2 VAL 115 4.26 20 0.16 0.19 +++++++*++++++++++++ peak 8168 Upper QD2 LEU 114 - H VAL 115 3.48 20 0.06 0.07 +++++++++++++*++++++ peak 1362 H VAL 115 - QG1 VAL 115 Upper QD2 LEU 114 - H LEU 117 4.59 20 0.25 0.27 ++++++++++++++++++*+ peak 7955 Upper QD2 LEU 114 - QD2 LEU 117 3.27 10 0.02 0.08 +++ +++*+++ peak 7960 Upper HB VAL 115 - QG2 THR 116 4.92 20 0.40 0.44 ++++++++++++++*+++++ peak 7963 Upper QG1 VAL 115 - H LYS 119 3.54 20 0.24 0.28 ++++*+++++++++++++++ peak 605 HB2 ASN 118 - H LYS 119 Upper QG1 VAL 115 - HG3 LYS 119 4.13 17 0.12 0.20 +++++ +++++ +++++*+ peak 7964 Upper QG1 VAL 115 - HE2 LYS 119 3.29 17 0.17 0.28 +++++ *++++ +++++++ peak 8040 QG1 VAL 115 - HE3 LYS 119 Upper HA THR 116 - HB3 LYS 119 3.82 20 0.16 0.32 ++++++++++++*+++++++ peak 6253 Upper HA THR 116 - QG1 VAL 120 3.21 20 0.18 0.22 ++++++++++++*+++++++ peak 8061 Upper QG2 THR 116 - HB VAL 120 4.00 20 0.14 0.19 +++++++++++++*++++++ peak 7991 Upper QG2 THR 116 - QG2 VAL 120 2.96 17 0.07 0.10 + +++++++ +++++*+ ++ peak 8054 Upper H LEU 117 - QD1 LEU 117 4.02 19 0.08 0.18 ++++*+++++++ +++++++ peak 1373 Upper H LEU 117 - HD3 LYS 119 4.56 12 0.06 0.31 + +++++ +*+ ++ + peak 5920 HD2 LYS 119 - H VAL 120 HD3 LYS 119 - H VAL 120 Upper HA LEU 117 - HB VAL 120 4.19 20 0.33 0.35 +*++++++++++++++++++ peak 6258 Upper HB2 LEU 117 - QG1 VAL 120 4.49 20 0.56 0.59 +++++*++++++++++++++ peak 8068 Upper QD1 LEU 117 - H ASN 118 4.13 20 0.17 0.24 +++++++++++++++++++* peak 601 Upper H ASN 118 - H VAL 120 3.90 20 0.21 0.31 ++++++++++++*+++++++ peak 1794 Upper H LYS 119 - HB3 LYS 119 3.24 20 0.32 0.34 ++++++++++++*+++++++ peak 1384 Upper H LYS 119 - HG3 LYS 119 3.86 17 0.17 0.26 +++++ *++++ +++++++ peak 1386 Upper H LYS 119 - H THR 121 3.81 20 0.24 0.28 +*++++++++++++++++++ peak 1792 Upper HA LYS 119 - HD2 LYS 119 4.05 17 0.07 0.10 +++++ +++++ +*+++++ peak 5197 HA LYS 119 - HD3 LYS 119 Upper HB2 LYS 119 - QG2 VAL 120 3.82 20 0.41 0.44 *+++++++++++++++++++ peak 8058 Upper HB3 LYS 119 - QG1 VAL 120 3.89 20 0.13 0.20 ++++++++++++*+++++++ peak 8046 Upper HB3 LYS 119 - QG2 VAL 120 4.85 20 0.16 0.22 +++++++++++++++++++* peak 8035 Upper HG2 LYS 119 - HE2 LYS 119 3.38 14 0.07 0.12 +++++ +++ +++++ * peak 5274 HG2 LYS 119 - HE3 LYS 119 Upper HG3 LYS 119 - H VAL 120 4.72 17 0.32 0.41 +++++ +++++ +*+++++ peak 614 Upper HE3 LYS 119 - QG1 VAL 120 4.33 20 0.09 0.14 ++++++++++++*+++++++ peak 8039 Upper H VAL 120 - HB VAL 120 3.29 20 0.32 0.33 +++++++++++*++++++++ peak 1393 Upper H VAL 120 - QG2 THR 121 4.18 16 0.10 0.20 ++++++++++*+ + +++ peak 8071 Upper H VAL 120 - H ALA 122 3.66 20 0.31 0.36 +++++*++++++++++++++ peak 1797 Upper HA VAL 120 - QG2 VAL 120 3.07 20 0.12 0.13 +++++++++++++++++++* peak 5296 Upper HA VAL 120 - H ALA 122 4.33 10 0.03 0.10 * +++ + ++ + ++ peak 1803 Upper HA VAL 120 - HB2 ASP 123 4.50 20 0.06 0.08 +*++++++++++++++++++ peak 6278 Upper QG2 VAL 120 - H ASP 123 5.00 20 0.17 0.18 +++++*++++++++++++++ peak 8042 Upper QG2 VAL 120 - HG12 ILE 124 4.28 15 0.06 0.15 *++++ +++++ +++++ peak 8056 Upper QG2 THR 121 - H ALA 122 3.02 20 0.84 0.87 +++++++++++++++++++* peak 627 Upper QG2 THR 121 - H ILE 124 4.44 20 0.45 0.47 +++++++++++++*++++++ peak 8108 Upper HA ALA 122 - H ASP 123 3.22 20 0.30 0.31 ++++++++++++++*+++++ peak 629 Upper QB ALA 122 - HB2 ASP 123 4.87 6 0.01 0.03 + + * + ++ peak 8101 Upper QB ALA 122 - H ILE 124 4.02 20 0.30 0.32 +*++++++++++++++++++ peak 8107 Upper QB ALA 122 - HB ILE 124 5.05 20 0.61 0.62 ++++++*+++++++++++++ peak 8113 Upper HA ASP 123 - H ILE 124 3.13 20 0.30 0.30 ++++++++*+++++++++++ peak 634 Upper HB3 ASP 123 - H ILE 124 3.76 20 0.10 0.13 +++++++++++++++++++* peak 636 Upper H ILE 124 - QG2 ILE 124 3.45 20 0.29 0.30 +++++++++++++*++++++ peak 1412 Upper H ILE 124 - HG13 ILE 124 3.21 20 0.20 0.21 ++++++++++++++++++*+ peak 1414 Upper H ILE 124 - HA2 GLY 125 4.51 8 0.01 0.03 + *+ ++ + ++ peak 8109 H ILE 124 - HA3 GLY 125 Upper HA ILE 124 - H GLY 125 3.03 20 0.44 0.45 +++++++++++++++*++++ peak 5935 Upper HG12 ILE 124 - H GLY 125 4.50 9 0.02 0.05 * ++ + ++ + ++ peak 641 Upper HG13 ILE 124 - H GLY 125 4.93 20 0.12 0.13 ++++++++++++*+++++++ peak 5939 Upper QD1 ILE 124 - H GLY 125 4.94 20 0.06 0.07 *+++++++++++++++++++ peak 5940 VdW CG2 THR 19 - C THR 19 2.90 16 0.21 0.25 ++++ +++++ ++*++++ VdW CG GLU 28 - C GLU 28 2.90 6 0.12 0.21 +++ *+ + VdW HA SER 29 - CD PRO 30 2.60 20 0.30 0.31 +++*++++++++++++++++ VdW HA ASP 36 - CD PRO 37 2.60 7 0.18 0.24 ++ + + + * + VdW CB LEU 41 - HZ PHE 107 2.60 20 0.23 0.25 ++++++++++*+++++++++ VdW O GLN 42 - N LYS 46 2.75 6 0.18 0.21 ++ + + + * VdW CG1 VAL 66 - C VAL 66 2.90 20 0.30 0.33 +++++++++++++++*++++ VdW HA TYR 67 - CD PRO 68 2.60 17 0.24 0.26 + +++ +++++++*+ ++++ VdW O TYR 67 - HD3 PRO 70 2.30 20 0.36 0.44 +*++++++++++++++++++ VdW CG ARG 81 - C ARG 81 2.90 8 0.10 0.23 + + + + * + + + VdW HG LEU 93 - C LEU 93 2.50 14 0.21 0.22 + + +++++ + * +++ ++ VdW O THR 116 - N VAL 120 2.75 8 0.19 0.24 ++ + +* +++ VdW O THR 116 - H VAL 120 1.80 9 0.20 0.27 ++ + + +* +++ Angle PSI LEU 24 -25.70 23.80 13 5.27 6.93 ++ * +++ ++ +++++ Angle PHI GLY 88 -87.00 -47.00 16 5.78 7.99 + +++++++ + +++*+ ++ 537 violated distance restraints. 13 violated van der Waals restraints. 2 violated angle restraints. RMSDs for residues 21..96: Average backbone RMSD to mean : 0.27 +/- 0.07 A (0.16..0.38 A; 20 structures) Average heavy atom RMSD to mean : 0.76 +/- 0.07 A (0.67..0.90 A; 20 structures)