Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.30 329 0.0202 0.82 4 11.4 0.33 0 0.7028 4.48 2 11.50 357 0.0206 0.59 4 11.3 0.30 0 0.6505 4.48 3 11.65 318 0.0207 0.79 3 11.3 0.33 0 0.3873 3.71 4 11.65 339 0.0206 0.79 4 11.1 0.33 0 0.6602 4.80 5 11.72 343 0.0210 0.79 3 10.8 0.31 0 0.5319 3.27 6 11.75 315 0.0210 0.81 3 9.9 0.33 0 0.6167 4.30 7 11.75 330 0.0209 0.80 3 10.4 0.33 0 0.5585 4.30 8 11.97 304 0.0211 0.74 3 10.8 0.32 1 0.6700 5.33 9 12.02 342 0.0211 0.75 3 11.7 0.33 0 0.5778 4.41 10 12.05 344 0.0213 0.90 2 10.7 0.29 0 0.6047 4.53 11 12.06 330 0.0206 0.72 7 12.6 0.32 0 0.6430 4.43 12 12.12 349 0.0212 0.83 4 11.2 0.33 0 0.6182 4.34 13 12.14 320 0.0212 0.82 3 11.6 0.33 0 0.4667 3.12 14 12.15 326 0.0210 0.71 5 11.6 0.33 0 0.6109 4.41 15 12.16 330 0.0209 0.76 4 12.3 0.33 0 0.4769 2.85 16 12.26 324 0.0216 0.77 3 10.2 0.32 0 0.6244 4.80 17 12.35 329 0.0216 0.82 3 10.7 0.33 0 0.6488 4.57 18 12.37 334 0.0212 0.94 4 12.1 0.31 0 0.7174 4.44 19 12.37 355 0.0211 0.82 4 12.5 0.33 0 0.5414 3.05 20 12.38 355 0.0211 0.82 4 12.2 0.33 0 0.6454 4.68 Ave 11.98 334 0.0210 0.79 4 11.3 0.32 0 0.5977 4.22 +/- 0.31 14 0.0003 0.07 1 0.8 0.01 0 0.0811 0.64 Min 11.30 304 0.0202 0.59 2 9.9 0.29 0 0.3873 2.85 Max 12.38 357 0.0216 0.94 7 12.6 0.33 1 0.7174 5.33 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 - HB2 GLN 16 3.94 6 0.02 0.17 + + + + * + peak 5948 HA SER 13 - HB3 GLN 16 HB2 GLN 16 - HA THR 17 HB3 GLN 16 - HA THR 17 Upper HA SER 13 - H THR 17 4.34 10 0.02 0.07 ++ +* +++ + + + peak 7296 HB2 SER 74 - H SER 78 HB3 SER 74 - H SER 78 Upper H ALA 14 - HB2 GLU 15 4.62 16 0.06 0.17 + + + *+++++++++++ + peak 6300 Upper HA ALA 14 - QD2 LEU 41 3.30 9 0.03 0.12 +++ ++ + ++ * peak 4758 HG2 GLU 73 - QE TYR 102 HG3 GLU 73 - QE TYR 102 Upper HA ALA 14 - QE PHE 107 4.21 7 0.02 0.08 + + *+ + ++ peak 4771 HA PHE 107 - QE PHE 107 Upper H GLU 15 - HB3 GLU 15 3.43 20 0.16 0.17 +++++++++++++++*++++ peak 807 Upper HB2 GLU 15 - H THR 17 3.39 9 0.02 0.04 *+ + + + ++ + + peak 37 HB2 GLN 16 - H THR 17 HB3 GLN 16 - H THR 17 Upper HG2 GLU 15 - HB2 PRO 37 3.48 10 0.02 0.07 ++++ + +* ++ + peak 7949 HB VAL 18 - HB2 PRO 37 HZ3 TRP 20 - QD2 LEU 114 Upper HG3 GLU 15 - H GLN 16 4.31 18 0.07 0.16 +++++ *+++++++++++ + peak 33 Upper HA GLN 16 - HG2 GLN 16 3.56 12 0.05 0.11 ++++ ++ + * + +++ peak 1938 Upper HA GLN 16 - HG3 GLN 16 3.78 6 0.03 0.40 + + + + + * peak 1939 Upper HA GLN 16 - HA THR 17 3.54 19 0.07 0.16 +++++ ++++++++++*+++ peak 5962 HA GLN 16 - HB THR 19 Upper H THR 17 - QG2 THR 17 3.69 19 0.06 0.09 +++++ ++++*+++++++++ peak 821 Upper HB THR 17 - QG2 VAL 115 4.34 20 0.11 0.22 +++++++++++++++++++* peak 7976 QG2 VAL 115 - HB THR 116 Upper QG2 THR 17 - HB3 TRP 20 4.22 12 0.06 0.17 +++++ + + +*+ + + peak 8479 HB2 LEU 24 - HB3 ARG 57 Upper QG2 THR 17 - H LEU 114 3.48 20 0.22 0.34 ++++++++*+++++++++++ peak 1797 HG CYS 87 - H ALA 89 H VAL 120 - H ALA 122 Upper HA VAL 18 - HB2 LEU 21 3.96 13 0.07 0.21 + ++ + + +++++*+ + peak 8062 QD2 LEU 91 - H VAL 120 QD1 LEU 93 - H VAL 120 QG1 VAL 115 - H VAL 120 HB2 ASN 118 - H VAL 120 Upper HA VAL 18 - HB2 LEU 21 3.44 16 0.05 0.10 ++ ++ + + +++*++++++ peak 7959 QG2 THR 17 - QD2 LEU 114 Upper HB VAL 18 - QG2 THR 19 4.95 18 0.14 0.22 ++++++ +++++++ +*+++ peak 6377 Upper QG1 VAL 18 - HG2 PRO 30 3.75 20 0.19 0.34 ++++++*+++++++++++++ peak 6368 QD2 LEU 58 - HB2 LEU 59 Upper QG1 VAL 18 - HB2 PRO 37 3.56 6 0.02 0.10 * + + +++ peak 8404 QG1 VAL 18 - HG LEU 41 HB3 ARG 57 - QD2 LEU 58 Upper QG2 VAL 18 - HA LEU 41 3.75 13 0.05 0.10 ++*++ ++ ++ + + ++ peak 7980 H SER 113 - QG2 VAL 115 QG2 VAL 115 - H LYS 119 Upper QG2 VAL 18 - HB3 LEU 41 4.12 12 0.05 0.22 +++ ++ + + + *+ ++ peak 8181 HB3 LEU 41 - HB3 LEU 111 HA SER 13 - HG2 GLN 16 Upper H THR 19 - QG2 THR 19 3.71 10 0.02 0.06 +++++ + +* ++ peak 830 Upper QG2 THR 19 - H TRP 20 3.88 14 0.05 0.12 + ++ +*++ ++ +++++ peak 54 Upper H TRP 20 - HD1 TRP 20 4.70 20 0.28 0.33 ++++++++++++++*+++++ peak 4632 Upper H TRP 20 - HE3 TRP 20 4.32 20 0.28 0.36 +++++++++++++*++++++ peak 836 Upper H TRP 20 - QD2 LEU 21 4.43 20 0.07 0.12 +++++++++++++++++++* peak 5477 QD2 LEU 21 - H ILE 22 Upper HA TRP 20 - HE1 TRP 20 4.93 16 0.06 0.14 +++++ ++++ ++ *++++ peak 2024 Upper HB2 TRP 20 - H LEU 21 3.87 7 0.05 0.20 + + +++ * + peak 57 Upper HB3 TRP 20 - H LEU 21 4.03 9 0.02 0.10 ++ *+ + + + ++ peak 58 Upper H LEU 21 - QD2 LEU 21 3.74 8 0.01 0.05 + + + + + + *+ peak 2133 Upper H LEU 21 - H THR 23 4.29 20 0.11 0.20 +++++++++++++++++*++ peak 7287 H SER 72 - HA GLU 75 Upper HB2 LEU 21 - QE PHE 40 3.49 9 0.05 0.16 +++ ++* + ++ peak 6005 HB ILE 80 - QE PHE 96 HB2 LEU 84 - QE PHE 96 HG LEU 84 - QE PHE 96 QE PHE 96 - HB2 LYS 109 HA GLU 38 - HB2 LEU 41 Upper HG LEU 21 - QD2 LEU 24 2.40 14 0.04 0.08 *++ ++ +++++++++ peak 6166 QD2 LEU 24 - HB2 ARG 57 HA CYS 87 - HB2 SER 90 Upper QD1 LEU 21 - HG LEU 41 3.77 8 0.03 0.15 + +* + + + + + peak 7182 HG LEU 41 - QD1 LEU 45 HB2 CYS 52 - QG1 VAL 66 Upper QD2 LEU 21 - QD2 LEU 24 3.01 20 0.13 0.20 +++++++++++++++++++* peak 8061 QD2 LEU 24 - QD1 LEU 54 HA THR 116 - QG1 VAL 120 Upper QD2 LEU 21 - H VAL 26 3.67 19 0.12 0.24 +++++*+++++++++++ ++ peak 6306 H VAL 26 - QD1 LEU 54 QB ALA 14 - QG2 THR 17 Upper QD2 LEU 21 - HG2 ARG 57 3.16 16 0.07 0.15 * +++++++ +++++++ + peak 4794 QD1 LEU 54 - HG2 ARG 57 QD1 LEU 101 - QE PHE 107 Upper QD2 LEU 21 - HG2 ARG 57 3.64 8 0.02 0.07 +++ +++ +* peak 7063 QD1 LEU 54 - HG2 ARG 57 HG LEU 54 - QD1 LEU 58 Upper H ILE 22 - QG2 ILE 22 3.65 20 0.10 0.11 +++++*++++++++++++++ peak 2154 Upper H ILE 22 - QG2 ILE 22 3.35 17 0.05 0.13 + +*++++++++ ++++++ peak 851 H ILE 22 - QD2 LEU 27 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 0.27 0.33 +*++++++++++++++++++ peak 2146 Upper QG2 ILE 22 - QG2 THR 23 4.05 20 0.41 0.48 ++++++++++++++++++*+ peak 6436 Upper QG2 ILE 22 - H LEU 27 3.58 20 0.18 0.21 +++++++++++++++++++* peak 880 H LEU 27 - QD1 LEU 27 H LEU 27 - QD2 LEU 27 Upper QG2 ILE 22 - H SER 29 3.57 20 0.16 0.26 ++++++++++++++++*+++ peak 7360 QE TYR 67 - H SER 78 Upper QG2 ILE 22 - H SER 29 3.63 20 0.12 0.19 ++*+++++++++++++++++ peak 7519 HB2 CYS 87 - H SER 90 HB2 CYS 87 - H LEU 91 Upper HG12 ILE 22 - H SER 29 3.29 20 0.22 0.25 ++++++++*+++++++++++ peak 108 HB3 GLU 28 - H SER 29 Upper HG13 ILE 22 - H THR 23 4.23 20 0.36 0.44 +++++*++++++++++++++ peak 77 Upper QD1 ILE 22 - H THR 23 4.14 20 0.10 0.16 ++*+++++++++++++++++ peak 78 Upper QD1 ILE 22 - HB3 PRO 30 4.90 16 0.10 0.19 + ++++ +++++ +++*++ peak 8033 HB2 ASN 118 - HB3 LYS 119 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 7 0.02 0.07 ++ ++ + + * peak 6458 HA THR 23 - HA3 GLY 25 Upper HB THR 23 - H LEU 24 3.63 20 0.47 0.55 +++++++++++++++++*++ peak 81 Upper H LEU 24 - QD1 LEU 24 3.90 8 0.02 0.07 ++ + + *+ + + peak 865 Upper H LEU 24 - QD2 LEU 24 3.73 13 0.09 0.19 ++ * + +++ + +++++ peak 864 Upper HA LEU 24 - HD3 ARG 57 3.43 9 0.03 0.09 ++ * + +++ + + peak 3340 HA ARG 57 - HD3 ARG 57 Upper HG LEU 24 - H GLY 25 4.32 15 0.05 0.12 +++ ++ ++++++ * +++ peak 87 H GLY 25 - HG3 ARG 57 Upper QD1 LEU 24 - H VAL 26 4.01 14 0.04 0.11 + +++ ++++++++* + peak 4731 QD1 LEU 84 - HZ PHE 96 HZ PHE 96 - QD1 LEU 114 Upper QD2 LEU 24 - H GLY 25 4.34 20 0.29 0.37 ++++*+++++++++++++++ peak 88 Upper H VAL 26 - HA LEU 27 4.26 20 0.24 0.32 +++++*++++++++++++++ peak 6539 HA LEU 27 - QE PHE 40 Upper QG1 VAL 26 - HB3 LEU 27 4.45 19 0.11 0.22 ++ ++++++++*++++++++ peak 8226 QG1 VAL 26 - QD1 LEU 58 QG1 VAL 26 - QD2 LEU 58 Upper QG1 VAL 26 - H LEU 55 3.46 9 0.05 0.15 + ++ +++*++ peak 8167 QG2 THR 17 - HG LEU 111 QG2 THR 17 - QD2 LEU 111 HG CYS 87 - QD2 LEU 93 Upper QG1 VAL 26 - HA ARG 57 3.94 19 0.13 0.20 +++++++++ +*++++++++ peak 4631 QD1 LEU 51 - HA ALA 98 HD1 TRP 20 - HB THR 23 Upper H LEU 27 - H GLU 28 4.26 20 0.20 0.25 +++++++++++*++++++++ peak 98 Upper H LEU 27 - QG1 VAL 50 2.96 20 0.21 0.36 ++++++*+++++++++++++ peak 1764 QD2 LEU 45 - HZ PHE 107 H SER 112 - H LEU 114 H LEU 114 - H THR 116 Upper HB2 LEU 27 - QG1 VAL 50 3.45 6 0.02 0.15 + + ++ + * peak 4795 QD2 LEU 41 - QE PHE 107 QE PHE 107 - QD2 LEU 114 Upper HG LEU 27 - QD PHE 40 4.57 7 0.02 0.08 + *+ + + + + peak 4667 HB ILE 34 - QD PHE 40 QD PHE 40 - HB3 LEU 41 Upper QD1 LEU 27 - QD PHE 40 3.97 14 0.07 0.21 +++++ +++ + +*+++ peak 8409 QD PHE 40 - QD1 LEU 41 Upper QD1 LEU 27 - HA LEU 41 3.45 19 0.12 0.24 +++++ ++*+++++++++++ peak 2813 HA LEU 41 - QD1 LEU 41 Upper QD1 LEU 27 - QB ALA 43 4.36 12 0.03 0.09 ++++++ ++ + + * + peak 6806 QD1 LEU 41 - QB ALA 43 QD2 LEU 41 - QB ALA 43 HB2 GLN 42 - QB ALA 43 Upper H GLU 28 - HB2 GLU 28 2.84 20 0.37 0.73 +++++++++++++++*++++ peak 883 Upper H GLU 28 - HG2 GLU 28 3.28 18 0.22 0.28 +++++++ +*+++++ ++++ peak 886 H GLU 28 - HG3 GLU 28 Upper H GLU 28 - H SER 29 3.86 20 0.59 0.61 +++++++*++++++++++++ peak 1443 Upper HA GLU 28 - H SER 29 2.59 20 0.19 0.22 ++++++++++++*+++++++ peak 106 Upper HA GLU 28 - HB3 SER 29 3.55 20 0.44 0.60 +++++++++++++++*++++ peak 6579 Upper H SER 29 - HB2 SER 29 2.75 9 0.03 0.10 + ++ +++ + * + peak 890 H SER 29 - HB3 SER 29 Upper HB2 SER 29 - HG2 PRO 30 4.77 19 0.16 0.37 +++++++ +++++++*++++ peak 8185 Upper HB3 PRO 30 - HG13 ILE 34 4.30 13 0.05 0.15 + +*+ ++++++ +++ peak 6835 HA LEU 41 - HA SER 44 Upper HB3 PRO 30 - QE PHE 40 4.68 10 0.04 0.12 ++++ ++++ * + peak 4832 QE PHE 40 - HB2 LEU 41 QE PHE 96 - HG LEU 114 Upper HG2 PRO 30 - H LYS 32 3.24 14 0.09 0.23 ++ +*++ ++ + + ++++ peak 904 HD2 LYS 31 - H LYS 32 HD3 LYS 31 - H LYS 32 H LYS 32 - HB3 LYS 32 H LYS 32 - HD2 LYS 32 H LYS 32 - HD3 LYS 32 Upper HG3 PRO 30 - H LYS 31 3.97 16 0.12 0.34 + +++++++++ +++*++ peak 115 H LYS 31 - HB2 LYS 32 Upper HG3 PRO 30 - QD PHE 40 3.66 7 0.01 0.06 + + + + * + + peak 7111 HB2 PRO 37 - QD PHE 40 QG2 THR 62 - HB2 SER 90 Upper HA LYS 31 - H LYS 32 3.31 14 0.04 0.11 ++ ++++ ++++ + +*+ peak 119 Upper HB3 LYS 31 - H LYS 32 3.97 20 0.19 0.41 +++++++*++++++++++++ peak 121 Upper HG2 LYS 31 - H LYS 32 4.84 14 0.04 0.12 ++++ ++ ++ + + + ++* peak 122 Upper HG3 LYS 31 - H LYS 32 4.85 16 0.04 0.07 ++++++ ++ +++++ +*+ peak 123 Upper H LYS 32 - HB3 LYS 32 3.74 8 0.04 0.20 + ++ ++*+ + peak 2505 Upper H LYS 32 - HG2 LYS 32 3.77 9 0.02 0.07 + + +++ * +++ peak 905 Upper H LYS 32 - HD2 LYS 32 4.75 8 0.02 0.11 +++ *++ ++ peak 2545 H LYS 32 - HD3 LYS 32 Upper H LYS 32 - H THR 33 4.31 16 0.04 0.09 +* +++++++ + ++ ++++ peak 128 Upper H LYS 32 - HA THR 33 4.87 20 0.21 0.32 ++++++++++*+++++++++ peak 6612 Upper HA LYS 32 - HB THR 33 4.16 20 0.47 0.60 +++++++++++++++*++++ peak 6617 Upper HB2 LYS 32 - HA THR 33 4.71 13 0.11 0.48 + +++ +++*+ + + ++ peak 8753 HB2 LYS 32 - HB THR 33 Upper HB3 LYS 32 - HB THR 33 4.16 6 0.02 0.11 + * + + ++ peak 6616 HD3 LYS 32 - HB THR 33 Upper HG3 LYS 32 - H THR 33 4.53 14 0.06 0.14 ++++++ *++ ++ +++ peak 133 Upper H THR 33 - H ILE 34 4.43 17 0.06 0.14 + +++++++++++++*++ peak 1446 Upper HB THR 33 - H ILE 34 3.20 20 0.36 0.49 +++++++++++++++*++++ peak 5536 Upper H ILE 34 - QG2 ILE 34 3.71 20 0.28 0.34 +*++++++++++++++++++ peak 918 Upper H ILE 34 - HG12 ILE 34 3.73 20 0.12 0.21 ++++++++*+++++++++++ peak 919 Upper H ILE 34 - QD1 ILE 34 4.13 18 0.11 0.15 + *+++++++++++++++ + peak 921 Upper HA ILE 34 - QD1 ILE 34 3.77 20 0.08 0.11 ++++++*+++++++++++++ peak 2593 Upper QG2 ILE 34 - HG13 ILE 34 3.11 20 0.08 0.09 ++++++++++++++++*+++ peak 2618 Upper QG2 ILE 34 - HA SER 35 4.11 7 0.01 0.09 *+++ + + + peak 6626 QG2 ILE 34 - HA PHE 40 Upper QG2 ILE 34 - HB2 ASP 36 3.73 7 0.02 0.11 + ++ ++ + * peak 6306 QB ALA 14 - QG2 THR 17 Upper QG2 ILE 34 - HG2 PRO 37 3.71 11 0.03 0.08 ++ + +++ + + ++* peak 8088 QG2 THR 121 - HG12 ILE 124 Upper QG2 ILE 34 - HG3 PRO 37 3.36 13 0.04 0.11 +++ ++++*++ + ++ peak 1797 H VAL 120 - H ALA 122 Upper QG2 ILE 34 - H PHE 40 3.53 18 0.07 0.14 ++++++++*++++++++ + peak 1775 HA SER 113 - H THR 116 Upper QG2 ILE 34 - QD PHE 40 3.41 7 0.02 0.15 + + +++ + * peak 7991 HG3 GLU 94 - QG2 THR 116 QG2 THR 116 - HB VAL 120 Upper HA ASP 36 - HG3 PRO 37 4.57 14 0.05 0.16 +++ ++*+++ + ++++ peak 6689 Upper HB3 ASP 36 - HD2 PRO 37 4.91 18 0.07 0.10 ++++ +++ +++++*+++++ peak 6669 Upper HB2 PRO 37 - H GLU 38 3.93 6 0.04 0.22 + + ++ + * peak 146 Upper HB3 PRO 37 - H PHE 40 4.06 13 0.05 0.12 ++ ++ + * ++ +++++ peak 8056 HG2 PRO 37 - H PHE 40 HG2 GLU 38 - H PHE 40 HG3 GLU 38 - H PHE 40 QG2 VAL 120 - HG12 ILE 124 Upper HG3 PRO 37 - H GLU 38 3.23 16 0.09 0.21 ++++++* ++ +++++ ++ peak 929 H GLU 38 - HB3 GLU 38 Upper H GLU 38 - QD1 LEU 41 3.50 14 0.08 0.26 + +* + +++++ +++++ peak 2812 H LEU 41 - QD1 LEU 41 Upper HA GLU 38 - H GLY 39 3.50 6 0.01 0.05 * + + + ++ peak 153 Upper HA GLU 38 - H PHE 40 3.56 15 0.06 0.13 ++ +++++ ++ + ++++* peak 4629 HD1 TRP 20 - QD2 LEU 24 Upper HB3 GLU 38 - H GLY 39 3.52 13 0.05 0.13 +++*+ +++ +++ + + peak 155 HG3 PRO 70 - HD22 ASN 79 Upper HB3 GLU 38 - QD1 LEU 41 4.61 11 0.05 0.11 +++ + ++* + +++ peak 7027 QD1 LEU 55 - HB2 GLU 56 HB2 GLU 56 - QD1 ILE 63 Upper HG2 GLU 38 - H GLY 39 4.21 9 0.04 0.22 + + ++ ++++* peak 5552 HG3 GLU 38 - H GLY 39 Upper HG2 GLU 38 - H GLY 39 3.93 8 0.03 0.10 + + ++ + + + * peak 157 HG3 GLU 38 - H GLY 39 HB2 PRO 70 - HD22 ASN 79 Upper HA3 GLY 39 - H GLN 42 4.26 14 0.08 0.27 + +++++ *++ ++++ + peak 6428 QG2 ILE 22 - H LEU 24 Upper H PHE 40 - QD PHE 40 3.99 20 0.14 0.21 +++++++++++++++*++++ peak 941 Upper H PHE 40 - HB3 LEU 41 5.00 6 0.04 0.22 ++ * + + + peak 6737 H PHE 40 - HB3 GLN 42 Upper HA PHE 40 - QE PHE 40 4.64 12 0.05 0.14 + +++ +++ * + +++ peak 2740 Upper HA PHE 40 - H GLN 42 3.81 18 0.09 0.22 +++ +*++++++++++ +++ peak 1794 H ASN 118 - H VAL 120 Upper QD PHE 40 - HZ PHE 40 3.34 20 0.46 0.46 +++++++++++++++*++++ peak 4570 Upper H LEU 41 - HB2 LEU 41 3.46 8 0.04 0.12 +++ +++ + * peak 944 Upper HB3 LEU 41 - H GLN 42 3.39 7 0.04 0.20 + + +*+ + + peak 954 H GLN 42 - HG3 GLN 42 Upper HB3 LEU 41 - H ALA 43 3.72 10 0.13 0.44 ++ ++++ + + + * peak 180 HG3 GLN 42 - H ALA 43 Upper QD1 LEU 41 - H GLN 42 4.57 6 0.02 0.14 +* + + + + peak 5566 Upper QD2 LEU 41 - H GLN 42 4.17 19 0.21 0.37 +++++ ++++++++*+++++ peak 5565 Upper QD2 LEU 41 - QE PHE 107 3.52 18 0.06 0.16 ++*+++++++++++ ++++ peak 1689 H LEU 84 - H GLY 86 Upper QD2 LEU 41 - HZ PHE 107 3.30 7 0.02 0.08 + * + + ++ + peak 4747 HB2 GLN 42 - HZ PHE 107 QD1 LEU 77 - QD TYR 102 Upper H GLN 42 - HG2 GLN 42 3.86 15 0.09 0.24 +++++*++ +++ ++ ++ peak 953 H GLN 42 - HB2 LEU 45 Upper H GLN 42 - HG2 GLN 42 4.21 13 0.13 0.36 ++++++ + +*+ ++ + peak 2843 Upper H GLN 42 - HG3 GLN 42 4.16 15 0.15 0.29 ++++++++ *++ ++ ++ peak 2851 Upper H GLN 42 - QB ALA 43 4.20 18 0.16 0.30 +*+++++++++ +++++++ peak 6817 Upper H GLN 42 - H SER 44 3.91 8 0.02 0.08 + + * + + ++ + peak 7464 QG2 ILE 80 - H PHE 83 Upper HA GLN 42 - H SER 44 4.29 10 0.04 0.12 ++++ *+ + + + + peak 7936 QG2 THR 95 - HB3 SER 113 Upper HB2 GLN 42 - H ALA 43 3.66 18 0.20 0.44 + ++++++++++++++++* peak 177 Upper HG2 GLN 42 - H ALA 43 4.24 7 0.03 0.12 + + *+ + + + peak 179 H ALA 43 - HB2 LEU 45 H ALA 43 - HB3 LYS 46 Upper HG2 GLN 42 - QD1 LEU 101 3.64 6 0.02 0.12 + + +* ++ peak 8428 HB3 LYS 46 - QD1 LEU 101 HA VAL 26 - HD2 ARG 53 Upper HE21 GLN 42 - QD PHE 107 3.42 16 0.15 0.31 ++ +++++++ ++*++++ peak 4620 QD PHE 107 - HZ PHE 107 Upper HE22 GLN 42 - QB ALA 43 4.93 7 0.02 0.13 ++ + +++ * peak 6793 HE22 GLN 42 - HG2 LYS 46 HE22 GLN 42 - HG3 LYS 46 Upper HA ALA 43 - H LEU 45 3.53 11 0.10 0.29 ++++ ++* + + ++ peak 6005 HA GLU 38 - HB2 LEU 41 Upper HA ALA 43 - HD2 LYS 46 4.14 8 0.02 0.09 * + + + + ++ + peak 7642 H PHE 96 - HB3 SER 113 Upper QB ALA 43 - H LYS 46 3.61 16 0.10 0.20 ++++++++ +*++++++ peak 976 H LYS 46 - HG2 LYS 46 H LYS 46 - HG3 LYS 46 Upper H SER 44 - HB2 SER 44 3.52 6 0.02 0.09 *+ + + + + peak 962 Upper HB3 LEU 45 - H ASP 47 4.86 6 0.05 0.21 +* + + + + peak 203 HD2 LYS 46 - H ASP 47 Upper QD1 LEU 45 - H LYS 46 4.50 14 0.06 0.17 + ++++++ ++++++ * peak 5582 Upper QD2 LEU 45 - H LYS 46 4.53 20 0.17 0.25 ++++++*+++++++++++++ peak 195 H LYS 46 - QG1 VAL 50 Upper H LYS 46 - HD3 LYS 46 4.47 16 0.06 0.13 ++++++ ++++++ +*+ + peak 978 Upper HB2 LYS 46 - HE3 LYS 46 4.62 8 0.02 0.06 + + + +++ +* peak 3001 Upper HB2 LYS 46 - QD TYR 102 4.64 6 0.01 0.06 + + + * ++ peak 4742 QD TYR 102 - HB3 GLN 103 Upper HG2 LYS 46 - H ASP 47 4.06 6 0.03 0.22 *+ + + + + peak 202 HG3 LYS 46 - H ASP 47 Upper H ASP 47 - HB3 ASP 47 3.48 12 0.05 0.09 + ++ +++ ++ +++* peak 984 Upper H VAL 49 - QG1 VAL 49 3.30 20 0.46 0.46 +++++++++++*++++++++ peak 991 Upper H VAL 49 - QG1 VAL 66 3.83 20 0.18 0.35 ++++++*+++++++++++++ peak 8401 QG1 VAL 66 - H GLU 69 QG2 VAL 18 - HB2 LEU 41 Upper QG1 VAL 49 - H ARG 53 3.43 20 0.16 0.25 +++++++++++*++++++++ peak 7948 HZ PHE 96 - QD2 LEU 114 Upper HA VAL 50 - HB3 CYS 52 3.67 17 0.12 0.33 +*+++++++ +++++++ + peak 8115 HA VAL 50 - HD3 ARG 53 QG2 THR 121 - QG2 ILE 124 Upper QG2 VAL 50 - H ARG 53 4.72 16 0.06 0.15 ++ ++++++++++ + +*+ peak 6960 H ARG 53 - HB3 LEU 54 Upper H LEU 51 - QD1 LEU 51 3.78 17 0.04 0.08 +++++++ + +++++++*+ peak 1004 Upper H LEU 51 - H ARG 53 3.64 10 0.04 0.13 +*++ + + ++ + + peak 1669 H ILE 80 - H GLU 82 Upper H CYS 52 - HG CYS 52 3.33 6 0.02 0.11 + *+ ++ + peak 6946 H CYS 52 - HB2 ASN 79 Upper H ARG 53 - HD2 ARG 53 4.56 10 0.05 0.36 + ++ + ++ ++ +* peak 3161 Upper HA ARG 53 - HD3 ARG 53 4.13 11 0.08 0.24 + ++ ++++ ++ +* peak 3170 Upper HA ARG 53 - H GLU 56 3.02 11 0.05 0.14 + ++ + *+ +++ ++ peak 7192 QG1 VAL 49 - QG2 VAL 66 QG2 VAL 49 - QG2 VAL 66 Upper H LEU 54 - QD1 LEU 54 4.18 11 0.03 0.08 + ++ + ++* +++ + peak 3205 Upper H LEU 54 - QD2 LEU 54 4.02 20 0.11 0.15 *+++++++++++++++++++ peak 1023 Upper H LEU 55 - HG LEU 55 3.99 20 0.12 0.21 +*++++++++++++++++++ peak 1028 Upper H LEU 55 - QD1 LEU 55 3.70 16 0.06 0.14 ++*+++++++ + + ++++ peak 1029 H LEU 55 - QD1 ILE 63 H LEU 55 - QD1 LEU 117 Upper QD2 LEU 55 - H LEU 59 3.84 13 0.05 0.16 + + ++ + + ++++*+ + peak 1057 H LEU 59 - QD1 LEU 59 Upper H GLU 56 - HB2 GLU 56 3.34 15 0.05 0.12 ++ ++ ++++++ +++ +* peak 1033 Upper HA GLU 56 - HB2 LEU 59 2.76 9 0.02 0.05 + ++ + + *+ ++ peak 8084 HA GLU 56 - HG12 ILE 63 QD1 LEU 117 - QG2 THR 121 Upper HB2 GLU 56 - H LEU 59 4.39 20 0.41 0.57 +++++++++++++++++++* peak 7074 H LEU 59 - HG3 PRO 60 Upper HB2 GLU 56 - QG2 ILE 63 3.46 12 0.04 0.14 + + + *+++ +++++ peak 1706 HB2 GLU 56 - QG2 VAL 66 HB3 ARG 81 - QD1 LEU 84 HB3 GLU 38 - QD2 LEU 111 HA3 GLY 86 - H GLY 88 Upper HG2 GLU 56 - QG2 VAL 66 4.05 17 0.05 0.12 + +++++++++*+++++ + peak 8384 QG2 VAL 66 - HB2 PRO 68 H ASP 97 - HE2 LYS 109 H ASP 97 - HE3 LYS 109 Upper HG3 GLU 56 - QG2 ILE 63 2.96 17 0.08 0.28 *++++++++++ +++ +++ peak 1764 HG3 GLU 56 - QG2 VAL 66 H SER 112 - H LEU 114 H LEU 114 - H THR 116 Upper H ARG 57 - HG2 ARG 57 4.29 9 0.10 0.27 + + + *+ +++ + peak 1041 Upper H ARG 57 - HG3 ARG 57 4.46 9 0.03 0.11 * + + ++ +++ + peak 1042 Upper HB2 ARG 57 - HA LEU 58 3.20 7 0.04 0.13 + + * +++ + peak 3544 HA GLU 64 - HG2 GLU 64 Upper HB3 ARG 57 - H LEU 58 3.57 15 0.05 0.15 ++++++ +*+ + ++ +++ peak 266 Upper HG2 ARG 57 - H LEU 58 4.34 16 0.08 0.20 ++ +++++++ *+++++ + peak 267 Upper HB3 LEU 58 - H LEU 59 3.67 19 0.20 0.32 ++++++++++ +++++++*+ peak 274 Upper HG LEU 58 - H LEU 59 3.76 11 0.04 0.11 + +++ +*+ + + ++ peak 275 Upper QD1 LEU 58 - H LEU 59 3.69 20 0.14 0.23 +++*++++++++++++++++ peak 277 QD2 LEU 58 - H LEU 59 Upper QD1 LEU 58 - HA THR 121 4.26 20 0.19 0.26 +*++++++++++++++++++ peak 8078 QD2 LEU 58 - HA THR 121 QG1 VAL 120 - HA THR 121 Upper H LEU 59 - HB3 LEU 59 3.68 14 0.04 0.10 +++++ +*++ ++++ + peak 1055 H LEU 59 - QG2 THR 121 Upper QD2 LEU 59 - HD3 PRO 60 4.28 11 0.02 0.06 ++ +++* + +++ + peak 7089 Upper HB2 PRO 60 - H THR 62 4.74 7 0.03 0.15 + + + + + *+ peak 7097 H THR 62 - HG13 ILE 63 Upper H THR 62 - QG2 THR 62 3.63 20 0.15 0.17 ++++++++*+++++++++++ peak 1065 Upper H THR 62 - HB ILE 63 4.24 16 0.04 0.08 *+++++++ +++ ++ +++ peak 7098 Upper HB THR 62 - H CYS 87 3.28 17 0.06 0.13 +++++ ++++++++++* + peak 8263 HA ARG 85 - H CYS 87 QB ALA 14 - QD2 LEU 41 Upper QG2 THR 62 - H GLY 86 3.78 18 0.06 0.11 ++++++++++++ ++ +++* peak 8283 QG2 THR 17 - QD2 LEU 45 Upper H ILE 63 - QG2 ILE 63 3.66 20 0.10 0.11 *+++++++++++++++++++ peak 1069 Upper HA ILE 63 - HB2 GLU 64 4.25 11 0.09 0.20 + + +*+++++++ peak 8684 HA ILE 63 - HB3 GLU 64 Upper HB ILE 63 - H LYS 65 3.89 14 0.06 0.11 ++ + ++*+++++++ + peak 303 HG2 GLU 64 - H LYS 65 Upper QG2 ILE 63 - HA GLU 64 3.87 15 0.05 0.12 ++++ +++++ +* ++++ peak 7145 Upper QG2 ILE 63 - H VAL 66 3.38 11 0.10 0.36 + ++ ++*+ ++++ peak 1093 H VAL 66 - QG2 VAL 66 Upper QG2 ILE 63 - HG3 GLU 82 3.66 7 0.02 0.13 +*++ + ++ peak 7801 HD22 ASN 106 - HE2 LYS 109 HD22 ASN 106 - HE3 LYS 109 Upper QD1 ILE 63 - HG2 GLU 82 3.21 8 0.02 0.14 + + + ++ + +* peak 6909 QG2 VAL 49 - HG3 PRO 70 Upper H GLU 64 - HG3 GLU 64 3.95 9 0.07 0.18 * +++ + ++++ peak 3564 Upper HA GLU 64 - HG3 GLU 64 3.39 10 0.05 0.22 + ++ + + +* +++ peak 3545 Upper HA GLU 64 - H LYS 65 3.42 20 0.12 0.15 *+++++++++++++++++++ peak 300 Upper HG3 GLU 64 - H LYS 65 4.30 13 0.13 0.30 ++ + +*++++++++ peak 304 Upper H LYS 65 - HG2 LYS 65 3.69 12 0.13 0.35 ++++*++ ++ + ++ peak 1084 H LYS 65 - HG3 LYS 65 Upper H LYS 65 - HD2 LYS 65 4.35 16 0.08 0.29 +*++++++ ++ + ++ +++ peak 1086 H LYS 65 - HD3 LYS 65 Upper H LYS 65 - H VAL 66 3.93 20 0.34 0.49 +++*++++++++++++++++ peak 1472 Upper H LYS 65 - HB2 GLU 82 4.33 6 0.02 0.10 + * + + ++ peak 6633 H LYS 65 - HB3 GLU 82 HG12 ILE 34 - QD PHE 40 Upper HA LYS 65 - QG1 VAL 66 4.14 19 0.72 0.94 + +++++++++++++++*++ peak 7193 Upper HA LYS 65 - QG2 VAL 66 4.18 20 0.55 0.90 +++++++++*++++++++++ peak 7194 Upper HB2 LYS 65 - H VAL 66 3.57 9 0.04 0.12 + + +++ *+ + + peak 308 HB3 LYS 65 - H VAL 66 Upper HG2 LYS 65 - H VAL 66 3.52 8 0.07 0.25 * + ++ + +++ peak 310 HG3 LYS 65 - H VAL 66 Upper H VAL 66 - QG1 VAL 66 3.31 6 0.03 0.15 + + ++ +* peak 1092 Upper H VAL 66 - QG2 VAL 66 3.59 19 0.20 0.33 + +++++++++++*++++++ peak 3675 Upper H VAL 66 - H TYR 67 4.41 7 0.02 0.09 + + * + ++ + peak 1473 Upper HA VAL 66 - HD2 PRO 68 4.51 6 0.03 0.25 *+ ++ ++ peak 7229 HA VAL 66 - HD3 PRO 68 QG1 VAL 66 - HB3 PRO 68 Upper QG2 VAL 66 - HD2 PRO 68 3.94 12 0.05 0.14 + + ++ + +*++++ + peak 1637 QG2 VAL 66 - HD3 PRO 68 HA LEU 55 - H ARG 57 Upper HA TYR 67 - HB2 PRO 68 4.86 20 0.12 0.36 +*++++++++++++++++++ peak 8317 Upper QE TYR 67 - HA SER 78 4.32 15 0.06 0.12 + + *+ ++++++ +++++ peak 8406 QG1 VAL 49 - HD22 ASN 79 Upper HA PRO 68 - H GLU 69 3.54 13 0.02 0.03 + *+ ++ +++ + ++ ++ peak 320 Upper H GLU 69 - HB2 GLU 69 3.19 12 0.23 0.39 + + + *++ +++ +++ peak 1102 Upper H GLU 69 - HB3 GLU 69 3.11 9 0.17 0.45 + ++ + +++ + * peak 1103 Upper H GLU 69 - HG2 GLU 69 3.92 19 0.22 0.59 +++++++*+ ++++++++++ peak 3777 Upper H GLU 69 - HD3 PRO 70 3.96 14 0.04 0.12 + +++++*+ ++ +++ + peak 7243 Upper HB3 GLU 69 - HG2 GLU 69 2.85 11 0.07 0.13 + + + *+ +++ +++ peak 3780 Upper HB3 GLU 69 - HD3 PRO 70 4.64 11 0.12 0.22 * + + ++ +++ +++ peak 8325 Upper HG3 GLU 69 - HD2 PRO 70 5.40 19 0.15 0.26 +++++++*+ ++++++++++ peak 7249 Upper HG3 GLU 69 - HD3 PRO 70 5.07 14 0.04 0.23 + ++ ++ *++ +++ +++ peak 7248 Upper HG3 PRO 70 - H ARG 71 4.55 16 0.05 0.10 ++++++++ + +++ ++ *+ peak 331 Upper H ARG 71 - HB2 ARG 71 3.76 11 0.04 0.23 +++ + + *+ ++++ peak 1108 Upper HA ARG 71 - HD3 ARG 71 4.16 6 0.02 0.15 ++ ++ +* peak 3845 Upper HB3 ARG 71 - HD3 ARG 71 3.89 6 0.02 0.11 + + + *+ + peak 3861 Upper HA GLU 73 - H LEU 77 3.75 8 0.02 0.10 + *+ +++ ++ peak 7179 QG1 VAL 66 - HG3 PRO 68 Upper HB3 GLU 73 - HG2 GLU 73 2.40 7 0.03 0.10 *++ + + ++ peak 3923 HB3 GLU 73 - HG3 GLU 73 Upper HA SER 74 - HB2 GLU 75 5.01 7 0.02 0.08 + + + + + +* peak 7302 HA SER 74 - HG2 GLU 75 Upper HG3 GLU 75 - H SER 78 4.28 7 0.01 0.05 + + *+ + + + peak 372 QD1 LEU 77 - H SER 78 Upper HA CYS 76 - H SER 78 3.81 20 0.08 0.14 +*++++++++++++++++++ peak 6398 QD1 LEU 21 - H LEU 27 Upper H LEU 77 - HB2 LEU 77 3.43 20 0.15 0.17 +++++++++++*++++++++ peak 1140 Upper HA LEU 77 - H ARG 81 4.00 9 0.03 0.09 + *+++ +++ + peak 6871 HB2 ASP 47 - HG2 PRO 70 Upper HB2 LEU 77 - H SER 78 3.95 10 0.03 0.10 * +++ + +++++ peak 368 Upper HG LEU 77 - H SER 78 4.05 20 0.14 0.26 +++++++++++*++++++++ peak 370 Upper HG LEU 77 - HB3 TYR 102 3.81 10 0.02 0.06 + ++ ++ ++ ++* peak 8401 QG2 ILE 80 - HB3 TYR 102 QD1 ILE 80 - HB3 TYR 102 QG2 VAL 18 - HB2 LEU 41 Upper QD1 LEU 77 - QD1 ILE 80 3.21 18 0.11 0.18 +++++ ++*++++++++++ peak 8263 QB ALA 14 - QD2 LEU 41 Upper QD2 LEU 77 - H SER 78 4.82 7 0.02 0.06 *+ + + +++ peak 371 Upper QD2 LEU 77 - HB3 ASN 99 4.01 8 0.03 0.15 ++ +++ +*+ peak 7613 QD2 LEU 93 - H LEU 117 QD2 LEU 93 - H VAL 120 Upper QD2 LEU 77 - HB3 ASN 99 4.18 6 0.01 0.07 + + * +++ peak 7054 QD1 LEU 54 - H LEU 58 Upper H SER 78 - HB3 SER 78 3.35 6 0.06 0.24 + +* + ++ peak 1148 Upper HA SER 78 - HB3 SER 78 2.47 14 0.07 0.20 +++ +++ +++ ++ + *+ peak 4035 Upper HB3 SER 78 - H ASN 79 3.61 14 0.05 0.15 +++++ +++ ++ +++ * peak 376 Upper H ASN 79 - HD22 ASN 79 3.62 6 0.02 0.17 + ++ *+ + peak 1154 Upper H ASN 79 - QG2 ILE 80 4.72 12 0.02 0.06 ++++ + +*+ + ++ + peak 7371 H ASN 79 - QD1 ILE 80 Upper H ASN 79 - H ARG 81 4.11 6 0.02 0.08 + *+ ++ + peak 6974 HB VAL 26 - HD2 ARG 53 Upper HA ASN 79 - HD21 ASN 79 4.32 16 0.09 0.22 ++ ++++++*+++ +++ + peak 4048 Upper HA ASN 79 - HD22 ASN 79 4.72 10 0.03 0.14 + + +++* + ++ + peak 666 Upper QG2 ILE 80 - QD PHE 96 3.76 7 0.03 0.13 + + + +*+ + peak 6791 QD1 ILE 80 - QD PHE 96 HE21 GLN 42 - HB3 LEU 45 HE21 GLN 42 - HD2 LYS 46 HE21 GLN 42 - HB3 LEU 101 Upper QG2 ILE 80 - H LEU 101 3.96 7 0.02 0.11 + * + ++++ peak 8745 QD1 ILE 80 - H LEU 101 HA GLU 82 - HE ARG 85 Upper QG2 ILE 80 - HB2 LEU 101 4.02 8 0.02 0.09 ++ * ++ + ++ peak 7372 QG2 VAL 49 - H ASN 79 Upper QG2 ILE 80 - H GLN 103 3.17 16 0.05 0.15 +++ *+++ +++++++ ++ peak 8379 QD1 ILE 80 - H GLN 103 QD2 LEU 93 - QG2 THR 116 Upper HA ARG 81 - HB2 PHE 83 3.95 9 0.02 0.10 *+ + + + + +++ peak 7799 HA ARG 81 - HA LEU 84 HD22 ASN 106 - HD2 LYS 109 HD22 ASN 106 - HD3 LYS 109 Upper HA ARG 81 - HB2 PHE 83 3.97 6 0.02 0.06 * + + +++ peak 7284 HA ARG 81 - HA LEU 84 H SER 72 - HB3 GLU 75 Upper H GLU 82 - HG2 GLU 82 4.16 15 0.11 0.39 + +++++++++ *+++ + peak 1174 Upper H GLU 82 - HG3 GLU 82 4.09 6 0.04 0.30 + + + + * + peak 1175 Upper HA GLU 82 - H GLY 86 3.45 11 0.03 0.10 + +++ ++ ++ + +* peak 7116 HB3 LEU 59 - QG2 THR 62 Upper QD PHE 83 - H GLY 88 3.84 19 0.15 0.27 +++*+++++++++ ++++++ peak 7991 H GLY 88 - H LEU 93 HG3 GLU 94 - QG2 THR 116 QG2 THR 116 - HB VAL 120 Upper QD PHE 83 - QG2 THR 95 3.96 19 0.04 0.12 +++++++*++++++++++ + peak 8351 H LEU 93 - QG2 THR 95 HA3 GLY 48 - QG2 ILE 80 Upper QD PHE 83 - QG2 THR 95 3.39 13 0.03 0.07 ++ ++++ * + +++++ peak 8198 H LEU 93 - QG2 THR 95 QD2 LEU 21 - HB3 LEU 27 QD2 LEU 21 - QD1 LEU 58 Upper HB2 LEU 84 - HB THR 95 3.43 11 0.03 0.10 + +++ +*+++ + + peak 5986 HG LEU 84 - HB THR 95 HA TRP 20 - HB THR 23 Upper HB3 LEU 84 - H GLY 88 4.44 10 0.05 0.18 + ++++*++++ peak 7551 HG CYS 87 - H GLY 88 Upper QD2 LEU 84 - H ARG 85 4.63 12 0.04 0.11 + +++* ++ ++ + ++ peak 416 Upper QD2 LEU 84 - H CYS 87 3.25 7 0.01 0.04 ++++ * ++ peak 8040 QG1 VAL 115 - HE2 LYS 119 QG1 VAL 115 - HE3 LYS 119 Upper QD2 LEU 84 - QD2 LEU 93 4.74 6 0.02 0.06 +* ++ + + peak 8165 QG1 VAL 110 - HG LEU 111 QG1 VAL 110 - QD2 LEU 111 Upper H ARG 85 - HG3 ARG 85 4.35 6 0.02 0.09 *+ + + ++ peak 1195 Upper H ARG 85 - H CYS 87 4.05 7 0.01 0.08 + + ++ *++ peak 6402 HA LEU 21 - QD1 LEU 27 HA LEU 21 - QD2 LEU 27 Upper HG2 ARG 85 - H GLY 86 4.78 7 0.02 0.09 ++*+ + + + peak 422 Upper H GLY 86 - QB ALA 89 4.39 13 0.05 0.18 ++ +++ ++ * +++ + + peak 6795 HE22 GLN 42 - HB2 LYS 46 Upper HA3 GLY 86 - H CYS 87 3.44 20 0.12 0.13 +++++++++++++*++++++ peak 428 Upper HA CYS 87 - H GLY 88 3.22 20 0.30 0.32 +++++*++++++++++++++ peak 430 Upper HA CYS 87 - HB3 LEU 91 4.36 15 0.06 0.12 + +++ ++++++++*++ peak 7622 QD2 LEU 84 - H THR 95 Upper HB2 CYS 87 - H GLY 88 3.80 11 0.08 0.29 +* ++ +++++++ peak 431 Upper HB2 CYS 87 - QG2 THR 95 3.77 16 0.14 0.33 ++ *++ + ++++++++++ peak 8530 HG2 GLU 94 - QG2 THR 95 HG3 GLU 94 - QG2 THR 95 Upper HB2 CYS 87 - HA LEU 117 3.88 10 0.03 0.12 +* + ++ + + + + + peak 8328 HA LEU 117 - HB VAL 120 HB3 ASP 47 - HG3 PRO 70 Upper HB3 CYS 87 - H GLY 88 3.57 10 0.14 0.37 ++ ++ ++*+++ peak 432 Upper H GLY 88 - H SER 90 3.75 18 0.11 0.21 +*++++++ +++++ +++++ peak 1585 H GLY 39 - H LEU 41 Upper H ALA 89 - QD2 LEU 91 4.11 20 0.14 0.25 ++*+++++++++++++++++ peak 5792 QD2 LEU 91 - H ARG 92 Upper H SER 90 - HB2 LEU 91 4.50 20 0.18 0.31 +*++++++++++++++++++ peak 7570 Upper H LEU 91 - HB3 LEU 91 3.34 20 0.28 0.29 +++++++++++++*++++++ peak 1218 Upper H LEU 91 - HA ARG 92 4.47 20 0.15 0.21 *+++++++++++++++++++ peak 7583 Upper HA LEU 91 - HG LEU 91 3.43 8 0.02 0.06 ++ + *+ + + + peak 4376 HA LEU 91 - HB2 LEU 93 Upper HA LEU 91 - H LEU 93 3.72 20 0.14 0.21 *+++++++++++++++++++ peak 8368 QD2 LEU 91 - QG2 THR 116 Upper HB3 LEU 91 - HG LEU 91 2.71 20 0.30 0.31 +*++++++++++++++++++ peak 4396 Upper HG LEU 91 - QG1 VAL 120 3.38 10 0.03 0.09 +* ++++++ ++ peak 1794 HB2 LEU 93 - QG1 VAL 120 HG LEU 93 - QG1 VAL 120 H ASN 118 - H VAL 120 Upper H ARG 92 - HB3 ARG 92 3.99 20 0.09 0.09 *+++++++++++++++++++ peak 1225 Upper H ARG 92 - QD1 LEU 93 4.99 14 0.06 0.15 +++++ ++ + +* ++ ++ peak 8528 QD1 LEU 93 - H LEU 114 Upper HA ARG 92 - H LEU 93 3.10 19 0.03 0.05 +++++++++++++++*+ ++ peak 451 Upper HB2 ARG 92 - HD2 ARG 92 3.21 11 0.03 0.08 + + + +*++ + ++ + peak 4464 HB2 ARG 92 - HD3 ARG 92 Upper HB2 ARG 92 - H LEU 93 3.82 20 0.15 0.17 ++++++++++*+++++++++ peak 452 Upper HB3 ARG 92 - H LEU 93 4.03 11 0.03 0.07 ++ + ++ + + +*++ peak 453 Upper H LEU 93 - H GLU 94 4.05 20 0.41 0.48 +++++*++++++++++++++ peak 1496 Upper HA LEU 93 - QD1 LEU 93 3.70 20 0.19 0.31 ++++++++++*+++++++++ peak 4476 Upper HA LEU 93 - QD2 LEU 93 3.35 15 0.07 0.15 ++ +++ +++* ++ ++++ peak 4499 QD2 LEU 93 - HB THR 116 Upper HA LEU 93 - QD2 LEU 93 3.43 20 0.37 0.52 +++++++++*++++++++++ peak 4475 Upper HA LEU 93 - H GLU 94 2.74 11 0.02 0.06 +++++ +*+ +++ peak 459 Upper HA LEU 93 - HB3 GLU 94 4.18 20 0.33 0.41 +++++++++++++++++++* peak 7598 Upper HA LEU 93 - HG3 GLU 94 4.95 20 0.10 0.16 ++++++++++++++++++*+ peak 7599 HA LEU 93 - HB VAL 120 Upper HB3 LEU 93 - QD1 LEU 93 2.85 6 0.02 0.06 + + * + ++ peak 4508 Upper HB3 LEU 93 - QG2 THR 95 3.27 15 0.04 0.09 ++ +++++*+++ + +++ peak 7666 QD1 LEU 84 - QB ALA 98 Upper HB3 LEU 93 - HA LEU 117 3.46 14 0.09 0.17 ++ ++ +*++ +++ +++ peak 1706 HA LEU 117 - QG2 THR 121 HA3 GLY 86 - H GLY 88 Upper H GLU 94 - HB2 GLU 94 3.18 18 0.09 0.44 ++++++++++++* +++++ peak 1239 Upper H GLU 94 - HG2 GLU 94 3.56 11 0.04 0.10 ++++* +++ +++ peak 4530 H GLU 94 - HG3 GLU 94 Upper H GLU 94 - H THR 95 4.09 20 0.39 0.46 +++++++++++*++++++++ peak 465 Upper H GLU 94 - QG2 THR 95 4.65 8 0.04 0.18 + ++ +++ +* peak 7614 Upper HA GLU 94 - H THR 95 2.65 9 0.02 0.07 + ++ ++ + * ++ peak 466 Upper H THR 95 - H PHE 96 4.20 20 0.16 0.19 +*++++++++++++++++++ peak 471 Upper HB THR 95 - QD PHE 96 4.02 6 0.02 0.08 + * + ++ + peak 7618 HB THR 95 - QE PHE 96 Upper QG2 THR 95 - QD PHE 96 4.21 10 0.04 0.14 + ++++ ++*+ + peak 4712 QD PHE 96 - QD1 LEU 101 Upper HA PHE 96 - QD PHE 96 3.68 20 0.04 0.05 ++++++++++++*+++++++ peak 4560 Upper HB2 PHE 96 - HD2 LYS 109 2.39 20 0.11 0.22 +++++++++++++++++*++ peak 6166 HB2 PHE 96 - HD3 LYS 109 HA CYS 87 - HB2 SER 90 Upper HB3 PHE 96 - H ASP 97 3.59 9 0.02 0.08 +++ +*+ + + + peak 478 Upper QD PHE 96 - HZ PHE 96 3.50 20 0.30 0.30 ++++++++*+++++++++++ peak 4601 Upper QD PHE 96 - H ALA 98 4.13 7 0.02 0.09 + + ++ + + * peak 8029 QE PHE 96 - H ALA 98 QD1 LEU 117 - H LYS 119 Upper H ASP 97 - HB2 ASP 97 3.34 7 0.03 0.25 + ++* + + + peak 1256 Upper HB3 ASP 97 - H ALA 98 4.21 19 0.11 0.19 +*+++++ ++++++++++++ peak 485 Upper QB ALA 98 - HB3 ASN 99 5.15 20 0.08 0.21 ++++++++*+++++++++++ peak 7679 Upper QB ALA 98 - QD TYR 102 4.35 20 0.13 0.21 ++++++*+++++++++++++ peak 4744 HB3 LEU 101 - QD TYR 102 Upper H ASN 99 - HB3 ASN 99 3.39 20 0.17 0.19 +++++++++++*++++++++ peak 1264 Upper H ASN 99 - H LEU 101 3.79 13 0.04 0.12 * ++ + ++++++++ + peak 8107 QB ALA 122 - H ILE 124 Upper HA ASN 99 - HD21 ASN 99 4.78 10 0.05 0.13 + ++ + *+ + + ++ peak 672 Upper HA ASP 100 - HB2 GLN 105 3.47 7 0.02 0.12 *++ ++ + + peak 7111 QG2 THR 62 - HB2 SER 90 Upper HA ASP 100 - HB2 ASN 106 4.69 13 0.04 0.15 ++++ + ++ +* + +++ peak 7805 HA GLN 105 - HB2 ASN 106 Upper HB2 ASP 100 - HB2 GLN 105 4.73 7 0.02 0.05 + ++ +++* peak 7782 HB2 GLN 105 - HB2 ASN 106 Upper H LEU 101 - QD1 LEU 101 3.95 20 0.24 0.27 +++++++++++++++++++* peak 1276 Upper H LEU 101 - QD2 LEU 101 4.00 20 0.26 0.30 +++++++++++++*++++++ peak 1277 Upper H LEU 101 - HA PHE 107 4.34 12 0.04 0.11 + +++ ++ + +*+++ peak 4825 HA PHE 107 - QE PHE 107 Upper H LEU 101 - QG2 VAL 110 3.58 6 0.02 0.09 + *+ + + + peak 7084 QD1 LEU 59 - HB2 LEU 117 QD1 LEU 59 - HG LEU 117 Upper HA LEU 101 - QD2 LEU 101 3.77 20 0.09 0.15 +++++++++++++++++++* peak 4650 Upper QD1 LEU 101 - QD TYR 102 4.78 19 0.08 0.13 + ++*+++++++++++++++ peak 4746 Upper H TYR 102 - QD TYR 102 3.92 17 0.09 0.25 ++ ++++++++*+ +++++ peak 4737 Upper QD TYR 102 - H GLN 103 4.18 6 0.01 0.06 + ++ ++ * peak 4736 Upper QD TYR 102 - HG2 GLN 103 3.96 17 0.05 0.11 * ++++++++ ++++++++ peak 7761 Upper QD TYR 102 - HE22 GLN 103 4.50 20 0.05 0.06 ++++++++++++*+++++++ peak 7764 Upper H GLN 103 - HA3 GLY 104 4.87 20 0.11 0.20 *+++++++++++++++++++ peak 7770 Upper HA GLN 103 - HG2 GLN 103 3.65 20 0.09 0.11 ++++++++++++++*+++++ peak 4741 Upper HA GLN 105 - H ASN 106 3.35 20 0.11 0.17 ++++++++++++++++++*+ peak 5850 Upper HB2 GLN 105 - H ASN 106 3.91 8 0.02 0.07 + +++ ++ + * peak 525 Upper HB2 GLN 105 - HD22 ASN 106 4.95 6 0.02 0.05 + + +* + + peak 7797 Upper HG2 GLN 105 - H ASN 106 4.10 20 0.06 0.14 +*++++++++++++++++++ peak 528 HG3 GLN 105 - H ASN 106 Upper HA ASN 106 - HD21 ASN 106 4.25 14 0.05 0.17 + ++ ++ + ++++++ *+ peak 4806 Upper HB3 ASN 106 - HB3 LYS 109 4.62 6 0.02 0.08 + + *+ ++ peak 7790 HB3 ASN 108 - HB3 LYS 109 Upper HD21 ASN 106 - HB3 LYS 109 4.18 10 0.03 0.11 *++ +++ ++++ peak 8062 QD2 LEU 91 - H VAL 120 QD1 LEU 93 - H VAL 120 QG1 VAL 115 - H VAL 120 HB2 ASN 118 - H VAL 120 Upper HD21 ASN 106 - HB3 LYS 109 3.51 18 0.05 0.13 ++++ ++*++++++++ +++ peak 7959 QG2 THR 17 - QD2 LEU 114 Upper HD21 ASN 106 - HE2 LYS 109 4.15 6 0.01 0.06 + +++* + peak 7379 HD21 ASN 106 - HE3 LYS 109 QE TYR 67 - H ASN 79 Upper QD PHE 107 - HZ PHE 107 3.67 20 0.13 0.13 +++++++++*++++++++++ peak 4624 Upper QE PHE 107 - HB2 LEU 111 3.49 17 0.10 0.16 +++ ++++ ++*+++ ++++ peak 5947 HA SER 13 - HB2 GLU 15 HA SER 13 - HB2 GLN 16 HA SER 13 - HB3 GLN 16 Upper HZ PHE 107 - HG LEU 111 3.90 9 0.02 0.08 + ++ + * +++ + peak 7768 HZ PHE 107 - QD2 LEU 111 QD2 LEU 77 - H GLN 103 Upper H ASN 108 - HB3 ASN 108 3.42 18 0.09 0.11 +++ ++++++++*++++++ peak 1319 Upper H LYS 109 - HB2 LYS 109 3.34 20 0.26 0.28 ++++++*+++++++++++++ peak 1324 Upper H LYS 109 - HE2 LYS 109 4.54 15 0.05 0.09 + + ++ ++ + *+++++++ peak 1331 H LYS 109 - HE3 LYS 109 Upper HA LYS 109 - HD2 LYS 109 3.75 20 0.34 0.46 ++++++++++++*+++++++ peak 4941 HA LYS 109 - HD3 LYS 109 Upper HA LYS 109 - H LEU 111 3.64 20 0.10 0.15 +++++++++++++++++++* peak 6526 QD2 LEU 27 - QG2 VAL 50 Upper HA LYS 109 - H LEU 111 4.31 6 0.02 0.16 + + * + + + peak 6563 QD1 ILE 22 - HA GLU 28 Upper HB2 LYS 109 - H VAL 110 4.01 7 0.02 0.09 +++ + + + * peak 552 Upper HB3 LYS 109 - HE2 LYS 109 3.81 16 0.06 0.16 +*+++++++++ + ++ ++ peak 4963 HB3 LYS 109 - HE3 LYS 109 Upper HG2 LYS 109 - H VAL 110 4.73 8 0.03 0.12 ++ + + *+ + + peak 554 Upper H VAL 110 - QG1 VAL 110 3.69 20 0.08 0.09 +++++++++++++++++++* peak 4980 Upper H VAL 110 - HB3 LEU 111 4.44 15 0.06 0.17 ++ *+++ + ++++++++ peak 7884 Upper H LEU 111 - H SER 113 3.51 19 0.11 0.21 +++++++++++++ ++*+++ peak 7978 HB3 LEU 111 - QG2 VAL 115 Upper HA LEU 111 - H SER 113 2.77 14 0.08 0.16 ++ +* ++++ +++ +++ peak 8084 QD1 LEU 117 - QG2 THR 121 Upper HB3 LEU 111 - H SER 112 3.37 8 0.04 0.14 + + ++ *+++ peak 568 Upper QD1 LEU 111 - H SER 112 4.34 17 0.11 0.20 +*+ ++++ ++++++++++ peak 570 Upper H SER 112 - H VAL 115 3.95 20 0.06 0.11 +++++++++++++++++++* peak 7531 HA CYS 87 - QB ALA 89 HA CYS 87 - HB3 LEU 91 Upper HA SER 112 - H LEU 114 4.23 6 0.01 0.04 * + +++ + peak 8497 H VAL 26 - QD1 LEU 54 Upper H LEU 114 - HB3 LEU 114 3.42 20 0.16 0.20 ++++++*+++++++++++++ peak 1355 Upper H LEU 114 - QD1 LEU 114 3.59 7 0.02 0.06 + + * ++ ++ peak 1358 Upper HG LEU 114 - QG2 VAL 115 4.26 16 0.04 0.09 +++++ + +*+++ +++ ++ 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 HB VAL 115 - QG2 THR 116 4.92 20 0.25 0.33 +++++*++++++++++++++ peak 7963 Upper QG2 VAL 115 - H ASN 118 4.13 7 0.02 0.11 * +++ + + + peak 601 QD1 LEU 117 - H ASN 118 Upper QG2 THR 116 - H LYS 119 4.28 12 0.05 0.13 *+ ++ +++ +++ ++ peak 8026 HG LEU 24 - HD21 ASN 118 Upper QG2 THR 116 - QG2 VAL 120 2.92 7 0.02 0.08 + + + *+ + + peak 6961 QG1 VAL 49 - H ARG 53 QG2 VAL 49 - H ARG 53 Upper H LEU 117 - HD2 LYS 119 4.56 9 0.07 0.22 + + ++ +* + ++ peak 5920 H LEU 117 - HD3 LYS 119 HD2 LYS 119 - H VAL 120 HD3 LYS 119 - H VAL 120 Upper QD2 LEU 117 - QG2 THR 121 3.73 11 0.04 0.17 ++ +++*+ + +++ peak 7144 HB3 CYS 52 - QG2 ILE 63 Upper QD2 LEU 117 - QG2 THR 121 3.43 14 0.09 0.33 + +++ +++ ++*+++ + peak 4774 HG LEU 41 - HZ PHE 107 Upper H LYS 119 - HB3 LYS 119 3.24 20 0.33 0.34 +++++++++++*++++++++ peak 1384 Upper H LYS 119 - HG3 LYS 119 3.86 11 0.04 0.16 +++++* + + +++ peak 1386 Upper H LYS 119 - HD2 LYS 119 4.21 10 0.04 0.12 + + +++*+ + ++ peak 1388 H LYS 119 - HD3 LYS 119 Upper H LYS 119 - QG1 VAL 120 4.53 9 0.02 0.10 ++ + + + * + + + peak 8069 Upper H LYS 119 - H THR 121 3.67 20 0.13 0.24 +++++++++++++++++*++ peak 7305 HB2 PRO 70 - H GLU 75 Upper HA LYS 119 - HD2 LYS 119 4.05 8 0.02 0.11 + +++ + * + + peak 5197 HA LYS 119 - HD3 LYS 119 Upper HB2 LYS 119 - QG2 VAL 120 3.82 20 0.27 0.34 +++++++++++++++*++++ peak 8058 Upper HB3 LYS 119 - QG1 VAL 120 3.89 19 0.10 0.17 ++++++++*++++++++++ peak 8046 Upper HB3 LYS 119 - QG2 VAL 120 4.85 8 0.02 0.07 + ++* ++ + + peak 8035 Upper HG2 LYS 119 - HE2 LYS 119 3.38 6 0.02 0.10 + ++ + + * peak 5274 HG2 LYS 119 - HE3 LYS 119 Upper HG3 LYS 119 - H VAL 120 4.72 12 0.13 0.29 +++++++ * + +++ peak 614 Upper HE2 LYS 119 - QG1 VAL 120 4.33 14 0.04 0.11 +++++++++ *++ + + peak 8039 HE3 LYS 119 - QG1 VAL 120 Upper H VAL 120 - HB VAL 120 3.29 20 0.33 0.34 ++++++++++++++++*+++ peak 1393 Upper HA VAL 120 - QG2 VAL 120 3.07 20 0.12 0.12 +*++++++++++++++++++ peak 5296 Upper QG1 VAL 120 - H THR 121 3.94 16 0.09 0.17 ++ ++ +++++ *++++++ peak 622 Upper HB THR 121 - H ALA 122 3.96 11 0.03 0.10 + + ++++ * + +++ peak 626 Upper QG2 THR 121 - H ALA 122 3.02 20 0.37 0.81 +++++*++++++++++++++ peak 627 Upper HA ALA 122 - H ASP 123 3.22 20 0.24 0.33 ++++++++++++++++++*+ peak 629 Upper QB ALA 122 - HB2 ASP 123 4.87 18 0.13 0.18 +++ *++++++++++++++ peak 8101 Upper HA ASP 123 - H ILE 124 3.13 20 0.31 0.39 +++++++++++++++++*++ peak 634 Upper HB3 ASP 123 - H ILE 124 3.76 15 0.10 0.17 +++ +++*+++++++ + peak 636 Upper H ILE 124 - QG2 ILE 124 3.45 20 0.32 0.33 ++++*+++++++++++++++ peak 1412 Upper H ILE 124 - HG13 ILE 124 3.21 8 0.02 0.10 +++* +++ + peak 1414 Upper H ILE 124 - HA2 GLY 125 4.51 11 0.02 0.07 + + + + ++ +++*+ peak 8109 H ILE 124 - HA3 GLY 125 Upper HA ILE 124 - H GLY 125 3.03 20 0.41 0.43 +*++++++++++++++++++ peak 5935 Upper QG2 ILE 124 - H GLY 125 3.74 19 0.08 0.14 +++++ *+++++++++++++ peak 640 Upper HG13 ILE 124 - H GLY 125 4.93 20 0.10 0.13 ++*+++++++++++++++++ peak 5939 VdW HA SER 29 - CD PRO 30 2.60 18 0.28 0.31 +++++++++ +++++ +*++ VdW CG1 VAL 66 - C VAL 66 2.90 19 0.31 0.33 + ++++++++++*+++++++ VdW HA TYR 67 - CD PRO 68 2.60 15 0.26 0.31 + ++++ + *++++++ ++ 412 violated distance restraints. 3 violated van der Waals restraints. 0 violated angle restraints. RMSDs for residues 21..96: Average backbone RMSD to mean : 0.50 +/- 0.09 A (0.31..0.68 A; 20 structures) Average heavy atom RMSD to mean : 0.97 +/- 0.12 A (0.75..1.21 A; 20 structures)