Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 165.88 106 211.3 1.89 113 68.1 0.69 36 526.5 27.22 2 166.25 117 213.4 1.67 111 63.9 0.69 35 491.3 24.90 3 166.77 101 213.9 1.71 116 71.1 0.64 40 524.9 24.58 4 167.62 116 221.2 1.49 106 70.7 0.68 38 522.4 28.55 5 168.60 106 212.0 1.69 108 71.0 0.73 42 578.5 29.89 6 170.58 117 220.3 1.54 108 69.7 0.61 43 542.7 28.37 7 170.65 120 221.4 1.65 104 67.9 0.71 38 577.5 28.55 8 171.17 111 217.7 1.55 122 75.5 0.69 44 571.0 37.53 9 171.29 109 214.8 1.90 121 74.0 0.73 38 528.5 31.46 10 171.78 117 216.7 1.44 133 75.8 0.72 39 605.3 29.59 11 172.20 117 217.2 1.86 105 68.4 0.71 45 597.0 26.64 12 172.31 111 221.9 1.72 121 71.7 0.63 46 572.6 27.04 13 172.41 113 211.4 1.59 119 72.1 0.71 43 561.0 26.95 14 172.50 119 220.5 1.61 104 68.6 0.69 45 584.1 24.82 15 172.80 106 214.0 1.80 101 69.5 0.78 44 591.9 29.35 16 173.38 117 220.0 1.60 113 70.6 0.73 36 551.0 27.54 17 173.55 124 220.1 1.63 115 67.9 0.69 37 528.8 32.44 18 173.74 119 223.1 1.74 118 70.5 0.66 33 508.4 26.68 19 174.67 112 219.4 1.58 114 72.4 0.64 39 530.2 27.36 20 175.53 115 223.0 1.69 117 69.7 0.65 40 546.1 31.09 Ave 171.18 114 217.7 1.67 113 70.5 0.69 40 552.0 28.53 +/- 2.72 6 3.9 0.12 8 2.7 0.04 4 31.0 2.94 Min 165.88 101 211.3 1.44 101 63.9 0.61 33 491.3 24.58 Max 175.53 124 223.1 1.90 133 75.8 0.78 46 605.3 37.53 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.60 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ILE 100 - HB3 GLN 101 2.94 18 0.71 0.83 ++++++++ +++++++*++ # peak 241 # SUP 7.76 HB3 GLN 101 - HN ARG+ 103 # SUP 4.98 HN ARG+ 103 - HB VAL 104 # SUP 6.03 QB ARG+ 70 - HN TRP 72 # SUP 3.01 Upper HE1 TRP 72 - HA LEU 87 5.50 20 1.36 1.74 *+++++++++++++++++++ # peak 250 # SUP 0.02 HA PRO 38 - HE1 TRP 72 # SUP 0.02 HE1 TRP 72 - HA ALA 95 # SUP 0.02 HA CYS 49 - HE1 TRP 72 # SUP 0.02 Upper HN LEU 87 - HA VAL 88 4.18 11 0.60 0.80 ++ + ++ + +*+ ++ # peak 376 # SUP 6.07 Upper HA GLN 82 - HN GLU- 85 3.97 9 0.60 0.79 + +*+ ++ ++ + # peak 385 # SUP 3.94 HN GLU- 85 - HA LEU 89 # SUP 0.66 Upper HN SER 111 - HA GLU- 114 4.35 20 1.03 1.22 ++*+++++++++++++++++ # peak 555 # SUP 0.02 HA GLU- 85 - HN SER 111 # SUP 0.02 Upper HA PRO 109 - HN ALA 115 4.70 7 0.48 0.70 + + *+ + ++ # peak 573 # SUP 7.48 Upper HN GLY 39 - HD3 PRO 40 4.11 9 0.38 0.66 ++ * ++ ++ + + # peak 641 # SUP 4.34 Upper HN GLN 59 - HB2 LEU 62 5.19 7 0.52 0.73 + ++ + + *+ # peak 838 # SUP 4.74 Upper HN GLN 59 - HG LEU 62 5.22 11 0.43 1.33 *+++++ + ++ + + # peak 839 # SUP 4.35 HN GLN 59 - QB ALA 115 # SUP 0.24 Upper HE21 GLN 59 - QB ALA 63 4.69 16 0.66 0.88 + +++++ +++++ *++++ # peak 849 # SUP 1.93 HE21 GLN 59 - QB ALA 117 # SUP 0.33 Upper HE22 GLN 59 - QD1 LEU 62 5.08 6 0.35 1.01 * ++ +++ # peak 857 # SUP 5.45 Upper HE21 GLN 64 - QD1 LEU 68 5.40 14 0.70 0.99 ++ ++++++ ++ + * ++ # peak 920 # SUP 3.74 Upper HN VAL 77 - HB3 ARG+ 78 4.27 6 0.44 0.70 + + * +++ # peak 1019 # SUP 8.38 HG3 ARG+ 70 - HN VAL 77 # SUP 0.73 Upper HN GLN 82 - HG2 GLU- 85 3.62 6 0.47 1.00 *+ + ++ + # peak 1057 # SUP 0.32 Upper HA LEU 73 - HN MET 83 5.50 18 0.88 1.38 +++++ +++++++++*++ + # peak 1066 # SUP 3.77 QD ARG+ 74 - HN MET 83 # SUP 1.07 HD2 ARG+ 70 - HN MET 83 # SUP 0.61 Upper HB2 GLU- 81 - HN GLU- 85 3.58 9 0.46 1.01 +++ * + ++ ++ # peak 1086 # SUP 2.21 QB GLN 82 - HN GLU- 85 # SUP 2.17 Upper HB2 MET 83 - HN LEU 86 3.94 11 0.65 0.94 +++ + ++ + ++*+ # peak 1093 # SUP 3.83 HG3 GLU- 81 - HN LEU 86 # SUP 1.26 Upper HN ALA 95 - QD1 LEU 96 4.84 9 0.61 0.81 ++ + +* ++++ # peak 1113 # SUP 5.93 Upper HN GLU- 90 - QD2 LEU 93 4.14 20 0.72 0.88 ++++++++++++*+++++++ # peak 1147 # SUP 2.90 QD1 LEU 65 - HN GLU- 90 # SUP 2.56 HG LEU 73 - HN GLU- 90 # SUP 0.53 HB3 LEU 73 - HN GLU- 90 # SUP 0.60 Upper HN GLU- 90 - QD1 LEU 93 4.61 11 0.63 0.95 + *++ +++ + +++ # peak 1148 # SUP 0.93 HB3 LEU 73 - HN GLU- 90 # SUP 0.60 HG LEU 65 - HN GLU- 90 # SUP 0.43 Upper HG LEU 89 - HN GLN 91 3.59 20 0.97 1.66 ++++++++++++++*+++++ # peak 1156 # SUP 4.29 Upper QG2 VAL 88 - HN GLN 91 4.18 20 1.01 1.14 +++++++++++++++++++* # peak 1160 # SUP 0.02 HB3 LEU 73 - HN GLN 91 # SUP 0.02 HN GLN 91 - QG1 VAL 119 # SUP 0.02 Upper HG LEU 89 - HN PHE 92 4.26 13 0.64 0.95 ++ +++++ + + * +++ # peak 1167 # SUP 5.39 HB3 LEU 87 - HN PHE 92 # SUP 0.79 Upper HB2 LEU 89 - HN LEU 93 5.14 17 0.67 0.89 ++++++ +++++++ +++ * # peak 1175 # SUP 0.53 HN LEU 93 - HG2 PRO 97 # SUP 1.21 HN LEU 93 - HB VAL 119 # SUP 0.54 Upper HN LEU 96 - HG LEU 96 3.59 10 0.44 0.88 ++ + ++ ++++* # peak 1185 # SUP 7.61 Upper HB2 ARG+ 103 - HN GLN 105 3.47 18 0.86 1.33 +++++++++++* ++++++ # peak 1217 # SUP 4.33 HG LEU 93 - HN GLN 105 # SUP 1.50 Upper HB VAL 104 - HN GLN 107 3.49 20 0.88 1.07 ++++++++*+++++++++++ # peak 1234 # SUP 3.50 HB2 ARG+ 103 - HN GLN 107 # SUP 2.71 HN GLN 107 - HB2 PRO 109 # SUP 1.36 Upper HA GLU- 85 - HG2 GLU- 85 3.13 9 0.44 0.69 +++ + ++ + +* # peak 326 # SUP 3.74 HG2 GLU- 81 - HA GLU- 85 # SUP 0.86 Upper HA LEU 87 - HG LEU 87 3.35 8 0.44 0.85 ++*++ + + + # peak 347 # SUP 6.72 HG LEU 86 - HA LEU 87 # SUP 6.15 Upper HA GLU- 114 - HG2 GLU- 114 3.18 17 0.76 1.05 +++++++++ ++* +++++ # peak 504 # SUP 4.89 Upper HA LEU 122 - QD2 LEU 122 2.71 14 0.51 0.75 +* ++++ ++ +++ + ++ # peak 565 # SUP 7.18 HA LEU 122 - QD1 LEU 122 # SUP 6.08 Upper HA LEU 89 - QD1 LEU 89 3.46 19 0.62 0.64 ++++++*+++++++ +++++ # peak 859 # SUP 5.39 Upper HA LEU 118 - QD2 LEU 118 2.63 20 0.81 0.95 ++++++*+++++++++++++ # peak 887 # SUP 5.96 Upper HA ARG+ 66 - HD3 ARG+ 66 4.80 7 0.34 0.73 + + + * + + + # peak 1292 # SUP 5.45 Upper HA GLN 64 - HG3 GLN 64 3.20 15 0.66 0.95 ++ +++++++ ++ * +++ # peak 1339 # SUP 7.17 Upper QB ALA 117 - HB2 ASP- 120 4.20 9 0.55 0.77 + +++ + + + * + # peak 1490 # SUP 4.00 Upper HD3 PRO 40 - HB3 TRP 72 4.38 11 0.50 0.88 +* + +++++ + ++ # peak 1550 # SUP 1.96 HB2 ASP- 37 - HD3 PRO 40 # SUP 1.31 Upper HG3 GLU- 60 - QB ALA 61 3.90 12 0.62 0.81 +++++ *+++ + + + # peak 1606 # SUP 5.01 Upper QG2 ILE 100 - HB2 GLN 101 3.34 18 0.71 0.80 +*+++++++++ +++++++ # peak 1612 # SUP 7.72 QG2 ILE 100 - HG3 GLN 101 # SUP 7.66 QB GLU- 99 - QG2 ILE 100 # SUP 7.09 HB3 PRO 97 - QG2 ILE 100 # SUP 5.06 Upper HA PRO 40 - QB ALA 43 3.26 7 0.44 0.88 + + +* + + + # peak 1631 # SUP 0.75 Upper QB ALA 116 - HN VAL 119 3.69 20 1.05 1.22 +++++++*++++++++++++ # peak 1660 # SUP 0.91 HN GLN 91 - QB ALA 116 # SUP 0.93 Upper QE TYR 52 - QB ALA 61 3.21 20 0.80 0.95 +++*++++++++++++++++ # peak 1664 # SUP 3.96 Upper QG2 ILE 100 - HE21 GLN 101 4.75 16 0.65 0.86 +++ ++ +* +++++++ ++ # peak 1675 # SUP 6.37 HN ALA 95 - QG2 ILE 100 # SUP 3.07 Upper HA GLU- 113 - QB ALA 117 4.05 17 0.73 0.91 ++ ++++++*++ ++++++ # peak 1696 # SUP 2.64 QB ALA 63 - HA ARG+ 66 # SUP 0.92 QB ALA 63 - HA GLU- 113 # SUP 0.67 HD3 PRO 58 - QB ALA 63 # SUP 0.75 HA VAL 104 - QB ALA 117 # SUP 0.67 Upper QG GLU- 53 - QB ALA 55 3.35 19 0.66 0.85 ++++++ ++++++++++++* # peak 1710 # SUP 6.39 Upper QG2 VAL 77 - HB3 ARG+ 78 3.22 7 0.55 0.69 + * + +++ + # peak 1729 # SUP 9.94 HB3 LEU 73 - QG2 VAL 77 # SUP 1.81 Upper HN ARG+ 74 - QG2 VAL 77 4.51 8 0.57 0.81 +* ++++ + + # peak 1739 # SUP 2.55 Upper HA LEU 73 - QD2 LEU 73 3.20 6 0.41 0.73 + ++ + + * # peak 1783 # SUP 9.35 Upper HN GLN 101 - QB ALA 102 3.83 13 0.62 0.75 + ++ * ++ +++++++ # peak 1793 # SUP 5.38 Upper HA ARG+ 44 - HZ PHE 47 4.95 14 0.63 0.79 + ++++ ++ ++++*+ + # peak 1842 # SUP 4.90 HA ARG+ 44 - HD1 TRP 72 # SUP 1.79 Upper HA ALA 43 - HB3 LEU 45 4.02 20 0.87 1.11 +++++++++++++++++*++ # peak 1868 # SUP 3.62 Upper HG2 GLU- 41 - HG LEU 73 4.81 10 0.61 1.10 + + +* ++ + + ++ # peak 1913 # SUP 0.99 HG2 PRO 40 - HG LEU 73 # SUP 0.72 HG LEU 73 - HB2 LEU 89 # SUP 0.02 HG LEU 73 - HB VAL 88 # SUP 0.02 Upper QD1 LEU 73 - HA MET 83 4.37 12 0.53 0.93 + *+++ +++ + +++ # peak 1924 # SUP 7.99 Upper HN LEU 45 - HG LEU 45 3.54 6 0.39 0.90 + ++ + *+ # peak 1949 # SUP 8.25 Upper HA GLU- 99 - HN GLN 101 4.27 20 0.80 0.93 ++++++++++++++++*+++ # peak 2032 # SUP 6.91 Upper HB3 HIS 51 - QG GLU- 53 4.35 20 1.00 1.05 ++++++++*+++++++++++ # peak 2043 # SUP 0.02 HB3 HIS 51 - HB3 GLN 64 # SUP 0.02 HB3 HIS 51 - HB2 LEU 68 # SUP 0.02 HB3 HIS 51 - QG GLU- 90 # SUP 0.02 Upper HB2 HIS 51 - HG2 PRO 97 4.15 20 1.44 1.61 +++++++++++++++++++* # peak 2047 # SUP 2.16 HB2 HIS 51 - QG GLU- 54 # SUP 1.47 HB2 HIS 51 - HB2 GLN 64 # SUP 1.22 Upper HB2 HIS 51 - QG GLU- 53 4.34 15 0.62 0.68 *++ +++++ +++ + + ++ # peak 2048 # SUP 4.96 Upper HB2 HIS 51 - HB3 PRO 97 4.57 20 0.85 1.06 +++++++++++++++++++* # peak 2049 # SUP 1.97 HB2 HIS 51 - QB GLU- 54 # SUP 1.06 Upper HB2 HIS 51 - HB3 GLU- 53 4.81 20 1.09 1.20 ++*+++++++++++++++++ # peak 2050 # SUP 2.31 Upper HB3 GLU- 53 - QG2 THR 56 3.96 20 0.81 0.98 +++++++*++++++++++++ # peak 2081 # SUP 8.01 Upper HB3 GLU- 60 - HN ALA 61 3.41 19 0.68 0.78 +++++*++++ +++++++++ # peak 2252 # SUP 5.66 Upper HB3 LEU 62 - HN ALA 116 4.29 20 1.39 1.62 +*++++++++++++++++++ # peak 2297 # SUP 2.25 HB3 LEU 62 - HN LEU 89 # SUP 1.11 HN GLN 59 - HB3 LEU 62 # SUP 5.19 Upper HG3 GLN 64 - HN LEU 65 4.07 14 0.67 1.02 +++ ++ ++++ ++++* # peak 2352 # SUP 9.21 Upper QD PHE 47 - QD1 LEU 65 3.98 12 0.74 1.09 ++ ++++ + + + * ++ # peak 2398 # SUP 5.46 Upper HE22 GLN 64 - HD3 ARG+ 66 5.23 9 0.54 0.78 + + ++ + + + *+ # peak 2433 # SUP 1.42 Upper HA GLU- 67 - HN GLN 71 4.15 7 0.46 0.87 ++ + + +* + # peak 2481 # SUP 3.47 Upper QD2 LEU 68 - HN CYS 69 3.65 19 0.81 1.27 +++++++++*+ ++++++++ # peak 2535 # SUP 8.22 HN LEU 65 - QD2 LEU 68 # SUP 0.74 Upper HA CYS 69 - HD1 TRP 72 4.27 11 0.66 1.03 ++ + + + + + +++* # peak 2537 # SUP 3.76 Upper HG2 GLN 71 - QG ARG+ 74 4.31 18 0.81 1.05 ++++++++++ ++++++*+ # peak 2614 # SUP 1.32 HG2 GLN 71 - HB3 LEU 73 # SUP 4.65 Upper HB3 LEU 73 - QG GLN 82 3.98 8 0.52 0.80 + *+ + ++++ # peak 2616 # SUP 2.67 HG3 GLN 71 - QG ARG+ 74 # SUP 1.64 HG3 GLN 71 - HB3 LEU 73 # SUP 4.86 Upper HG3 GLN 71 - HN TRP 72 4.25 7 0.49 0.94 + + ++ + + * # peak 2626 # SUP 6.20 Upper HB3 ARG+ 74 - HD3 PRO 75 3.55 6 0.44 0.75 + + + *+ + # peak 2677 # SUP 8.16 HD3 PRO 75 - HG LEU 84 # SUP 2.73 Upper HB3 ARG+ 74 - HA PRO 75 3.35 20 1.20 1.37 +++++++++++++*++++++ # peak 2693 # SUP 6.51 HA PRO 75 - HG LEU 84 # SUP 3.11 Upper HB2 PRO 97 - QD1 ILE 100 4.28 17 0.67 0.85 ++ ++++ +++++++*++ + # peak 2727 # SUP 6.65 Upper QD1 ILE 100 - QD ARG+ 103 3.23 17 0.66 0.82 *++++++++++ +++++ + # peak 2728 # SUP 2.32 HD3 PRO 97 - QD1 ILE 100 # SUP 8.96 Upper HD2 PRO 97 - QD1 ILE 100 3.47 16 0.71 1.01 ++*++++++ +++++ + + # peak 2731 # SUP 8.15 HD3 PRO 58 - QD1 ILE 100 # SUP 1.50 HD3 PRO 98 - QD1 ILE 100 # SUP 3.78 Upper HB VAL 77 - HB3 ARG+ 78 4.02 12 0.52 0.97 +++ + +++++*++ # peak 2776 # SUP 7.87 Upper HB3 LEU 73 - HA MET 83 3.54 20 1.32 1.53 +++++++++++++++++*++ # peak 2974 # SUP 9.82 Upper HB3 LEU 73 - QB LEU 84 3.16 20 1.24 1.80 ++++++++++++++*+++++ # peak 2999 # SUP 10.91 QB LEU 84 - HB3 LEU 86 # SUP 3.40 QB LEU 84 - HB3 LEU 89 # SUP 0.86 Upper QB LEU 84 - HN LEU 86 3.69 12 0.62 0.79 ++ ++++ + ++ * ++ # peak 3009 # SUP 7.79 Upper HG LEU 84 - HN GLU- 85 3.95 6 0.33 1.17 + + +* + + # peak 3021 # SUP 6.19 Upper HG2 GLU- 81 - QD1 LEU 84 4.10 16 0.74 1.27 + +++++ ++ ++++*+ ++ # peak 3029 # SUP 3.94 QD1 LEU 84 - HG2 GLU- 85 # SUP 3.66 HB3 LEU 73 - HG2 GLU- 85 # SUP 2.45 HG2 GLU- 85 - QD1 LEU 87 # SUP 1.85 HB3 LEU 73 - HG2 GLU- 81 # SUP 0.36 Upper HG3 GLU- 85 - QD1 LEU 86 3.85 6 0.49 1.74 + + ++* + # peak 3057 # SUP 3.84 HG2 PRO 40 - QD1 LEU 86 # SUP 0.62 QD1 LEU 86 - HB2 LEU 89 # SUP 0.75 Upper HA LEU 73 - QD1 LEU 86 3.48 20 1.46 1.90 ++++++++*+++++++++++ # peak 3061 # SUP 1.57 Upper HA LEU 84 - HB2 LEU 87 4.20 8 0.53 1.02 + * ++++ + + # peak 3131 # SUP 6.63 Upper QG ARG+ 66 - QG2 VAL 88 3.36 19 0.68 0.88 ++++++++++++++++*+ + # peak 3144 # SUP 5.48 HB3 LEU 73 - QG2 VAL 88 # SUP 2.84 Upper QB ARG+ 66 - QG1 VAL 88 3.04 12 0.66 0.91 ++ ++ +++++* ++ # peak 3147 # SUP 6.49 Upper QD PHE 47 - QG2 VAL 88 3.97 6 0.50 0.73 * + ++ ++ # peak 3165 # SUP 1.99 Upper HB3 LEU 73 - QG PRO 75 3.62 20 1.49 1.75 ++++++++++*+++++++++ # peak 3264 # SUP 3.02 Upper QD PHE 92 - HG LEU 93 4.38 8 0.38 0.73 + * ++++ ++ # peak 3284 # SUP 6.51 HG LEU 93 - HN LEU 96 # SUP 3.51 Upper HN LEU 93 - HG LEU 93 3.55 9 0.44 0.77 +++ +++ *++ # peak 3285 # SUP 9.21 Upper QD2 LEU 93 - HA LEU 96 4.29 20 0.73 0.88 +++++++++++++++++++* # peak 3288 # SUP 3.19 QD2 LEU 93 - HA GLU- 114 # SUP 0.79 HA TYR 52 - QD2 LEU 93 # SUP 0.36 Upper HN GLY 94 - HA LEU 96 5.50 20 0.78 0.88 ++++++++++++++++++*+ # peak 3368 # SUP 5.85 Upper HA LEU 96 - HG2 PRO 97 3.55 20 0.68 0.71 +++++++++++++++++++* # peak 3408 # SUP 7.52 Upper HA PRO 98 - HA GLN 101 4.35 20 1.23 1.29 ++++++++++++++*+++++ # peak 3433 # SUP 5.19 Upper HA PRO 98 - QG2 ILE 100 4.48 20 0.89 0.94 ++++++++++*+++++++++ # peak 3449 # SUP 7.11 HB3 LEU 96 - HA PRO 98 # SUP 1.13 Upper QD1 LEU 96 - HG12 ILE 100 4.41 13 0.68 1.10 +++++ + ++*+ + ++ # peak 3468 # SUP 11.32 Upper QD2 LEU 96 - QD1 ILE 100 3.25 13 0.74 1.00 +++ ++ ++ *+++++ # peak 3472 # SUP 12.12 Upper QB GLU- 99 - HG12 ILE 100 3.46 8 0.45 0.91 +* + ++ + ++ # peak 3476 # SUP 6.23 HG12 ILE 100 - HB2 GLN 101 # SUP 7.42 HG12 ILE 100 - HG3 GLN 101 # SUP 7.06 HB3 PRO 97 - HG12 ILE 100 # SUP 4.32 Upper HA ARG+ 103 - QQG VAL 104 3.72 19 0.66 0.70 +++++ ++++++++++++*+ # peak 3578 # SUP 7.46 Upper QQG VAL 104 - QG ARG+ 108 3.69 6 0.56 0.81 + * ++ + + # peak 3629 # SUP 5.64 Upper QQG VAL 104 - HB2 ARG+ 108 3.49 20 0.90 1.18 +++++++++++++*++++++ # peak 3646 # SUP 3.85 HG2 ARG+ 70 - HB3 LEU 73 # SUP 5.24 HB2 ARG+ 108 - QD2 LEU 118 # SUP 2.69 Upper HB3 PRO 109 - HB2 SER 111 4.77 7 0.29 0.94 + ++ + *+ + # peak 3740 # SUP 2.07 Upper QD1 LEU 62 - HG3 PRO 112 4.35 6 0.57 1.36 + +*+ + + # peak 3748 # SUP 7.91 Upper QD1 LEU 62 - HG2 PRO 112 4.85 10 0.42 0.91 ++++* + ++ + + # peak 3750 # SUP 6.64 Upper QD1 LEU 65 - HG3 PRO 112 3.18 14 0.78 1.22 +++++++++ +* + ++ # peak 3776 # SUP 5.07 QD2 LEU 89 - HG3 PRO 112 # SUP 3.87 QD1 LEU 87 - HG3 PRO 112 # SUP 0.85 Upper HG LEU 62 - HG3 PRO 112 3.94 9 0.36 0.85 * + ++ + +++ + # peak 3779 # SUP 4.81 HB3 LEU 65 - HG3 PRO 112 # SUP 1.66 Upper HG2 GLU- 113 - HN GLU- 114 4.14 7 0.30 0.82 + + ++ ++ * # peak 3817 # SUP 7.19 Upper HG3 GLU- 113 - HN GLU- 114 4.20 13 0.54 0.85 ++++++ + ++*+ ++ # peak 3819 # SUP 7.19 Upper HG3 GLU- 113 - QB ALA 116 4.30 7 0.38 0.80 + + ++ ++ * # peak 3839 # SUP 3.44 Upper HN GLU- 114 - HG2 GLU- 114 3.34 9 0.44 0.87 + ++++ ++ + * # peak 3869 # SUP 7.04 HG2 GLU- 114 - HN LEU 118 # SUP 2.18 Upper HA GLU- 114 - HN ALA 116 3.44 10 0.58 0.70 + + ++++ + ++ * # peak 3874 # SUP 6.13 Upper HN GLU- 113 - HA GLU- 114 4.18 20 0.85 1.04 +++++++++++++*++++++ # peak 3875 # SUP 7.21 HN GLY 110 - HA GLU- 114 # SUP 3.96 Upper QG1 VAL 119 - HB3 LEU 122 3.72 6 0.51 0.87 +* ++ + + # peak 3953 # SUP 3.25 HG12 ILE 100 - QG1 VAL 119 # SUP 0.75 Upper QG2 VAL 119 - HB2 LEU 122 3.65 11 0.71 1.17 +* + + ++ +++ ++ # peak 3956 # SUP 4.18 HG LEU 96 - QG2 VAL 119 # SUP 3.34 Upper HA ALA 116 - HB VAL 119 3.39 13 0.46 0.76 ++++ + + + ++* + ++ # peak 3960 # SUP 4.30 HA ALA 115 - HB VAL 119 # SUP 3.48 Upper QD2 LEU 96 - HB3 GLN 101 5.18 11 0.43 0.72 ++ + +++ *++++ # peak 4064 # SUP 9.21 Upper HG3 GLN 101 - QB ALA 102 4.27 9 0.76 1.60 ++ ++ * + ++ + # peak 4091 # SUP 6.05 Upper QB ALA 102 - QG GLN 105 3.76 13 0.55 1.05 + *+ + ++++++ +++ # peak 4097 # SUP 3.43 HG2 GLN 101 - QB ALA 102 # SUP 5.41 Upper HN GLN 101 - HG3 GLN 101 3.88 16 0.50 0.64 +++++ ++ ++ +++++*+ # peak 4105 # SUP 12.36 Upper QE TYR 52 - HA THR 56 4.27 18 0.67 0.76 +++++++++ +++++ ++*+ # peak 47 # SUP 4.52 QE TYR 52 - HA ALA 55 # SUP 4.52 QE TYR 52 - HB THR 56 # SUP 6.57 Upper HA2 GLY 39 - HD1 TRP 72 5.38 7 0.52 1.23 + + + ++ *+ # peak 53 # SUP 3.34 HA ALA 43 - HD1 TRP 72 # SUP 1.92 HA LEU 68 - HD1 TRP 72 # SUP 0.94 HA ALA 42 - HD1 TRP 72 # SUP 0.54 Upper HN ARG+ 44 - HD1 TRP 72 4.73 12 0.65 1.14 + ++ +++ + *++++ # peak 54 # SUP 4.27 Upper QE TYR 52 - HN ILE 100 4.74 6 0.54 0.81 + + + + + * # peak 56 # SUP 2.16 Upper QE PHE 50 - QD TYR 52 3.96 19 0.71 0.80 *+++++++ +++++++++++ # peak 60 # SUP 3.23 Upper HE1 HIS 51 - HA GLU- 53 4.99 20 0.83 0.93 +++++++++++++*++++++ # peak 64 # SUP 3.87 HE1 HIS 51 - HA THR 56 # SUP 0.30 Upper HA PHE 50 - HD2 HIS 51 4.90 9 0.58 0.70 * ++ ++ + + + + # peak 69 # SUP 4.04 HD2 HIS 51 - HA TYR 52 # SUP 4.43 Upper QE PHE 50 - HN LEU 68 5.10 11 0.66 1.12 ++ ++ +++ + + + * # peak 77 # SUP 0.75 QE PHE 50 - HN LEU 89 # SUP 0.02 Upper HN ARG+ 48 - QD PHE 50 5.22 10 0.64 1.07 ++ * +++ + + + + # peak 79 # SUP 0.34 QD PHE 50 - HN ALA 55 # SUP 0.02 Upper HN ARG+ 70 - HE3 TRP 72 5.26 14 0.67 0.92 ++ + *++ + ++ +++++ # peak 136 # SUP 2.30 HN GLU- 41 - HE3 TRP 72 # SUP 0.02 Upper HZ2 TRP 72 - HA LEU 86 5.48 16 0.82 1.21 *++++ + ++++++++ + + # peak 138 # SUP 5.85 Upper QE TYR 52 - QD PHE 92 5.34 13 0.68 0.92 ++* ++ + +++ ++ ++ # peak 140 # SUP 1.50 Upper HB VAL 88 - QD PHE 92 5.17 20 1.09 1.31 ++++*+++++++++++++++ # peak 142 # SUP 3.16 QD PHE 92 - QG GLU- 99 # SUP 0.63 HB2 LEU 87 - QD PHE 92 # SUP 0.50 Upper QE PHE 92 - QB ALA 95 4.83 12 0.68 1.04 + + ++++ +*+++ + # peak 160 # SUP 4.66 Upper HZ2 TRP 72 - QB GLU- 90 4.47 9 0.56 0.95 ++ + + + + + +* # peak 188 # SUP 1.84 HB3 CYS 69 - HZ2 TRP 72 # SUP 1.52 Upper HZ2 TRP 72 - QD2 LEU 86 4.78 12 0.58 1.23 +++ + + ++ + ++ *+ # peak 193 # SUP 5.53 HZ2 TRP 72 - HB3 LEU 73 # SUP 7.82 Upper HE3 TRP 72 - HB3 LEU 73 4.71 6 0.45 0.86 + + + * ++ # peak 208 # SUP 7.89 QD2 LEU 68 - HE3 TRP 72 # SUP 1.58 Upper QE TYR 52 - QB ALA 55 4.90 20 1.03 1.10 ++++++++++++++++++*+ # peak 235 # SUP 6.30 Upper QD TYR 52 - QB ALA 55 5.03 20 0.99 1.11 +++++++++++++++++++* # peak 247 # SUP 6.28 Upper HB2 CYS 49 - HE1 HIS 51 5.50 20 0.97 1.06 +++++++++++++*++++++ # peak 256 # SUP 0.65 Upper HE1 HIS 51 - HB2 GLU- 53 4.82 20 0.76 0.84 ++++++++*+++++++++++ # peak 259 # SUP 2.25 HE1 HIS 51 - QB GLU- 54 # SUP 1.61 Upper QE PHE 50 - QD1 LEU 68 4.51 6 0.32 0.94 *+ ++ + + # peak 269 # SUP 4.26 Angle PSI PRO 40 325.00 341.00 6 3.63 12.18 + + * + + + Angle PHI ARG+ 44 289.00 309.00 20 11.71 17.39 +++++++++*++++++++++ Angle PSI ARG+ 44 306.00 326.00 19 7.90 10.98 +*+++++++ ++++++++++ Angle PSI LEU 45 308.00 328.00 19 8.96 13.68 +++++++++ +++++++*++ Angle PHI PHE 47 286.00 306.00 10 5.45 10.26 ++++ + ++ *+ + Angle PSI PHE 47 311.00 331.00 20 13.22 17.40 +++++++++++++*++++++ Angle PSI ARG+ 48 326.00 356.00 8 4.31 10.76 *+ + + + + + + Angle PHI HIS 51 232.00 270.00 18 9.45 15.63 +++++ +++++++++ *+++ Angle PSI TYR 52 120.00 140.00 20 27.72 32.44 ++++++++++++++++*+++ Angle PHI GLU- 54 290.00 310.00 20 11.27 11.98 ++++++++++*+++++++++ Angle PSI THR 56 345.00 15.00 20 9.53 14.37 +++++++++++++++++++* Angle PSI PRO 58 319.00 329.00 18 15.03 21.26 + ++++* ++++++++++++ Angle PHI GLN 59 283.00 303.00 13 6.15 11.90 + + +++ ++++ * +++ Angle PHI ALA 61 288.00 308.00 16 6.58 9.12 ++++ ++++++*+ + +++ Angle PSI LEU 65 308.00 328.00 8 4.47 14.84 +++ + + ++* Angle PHI ARG+ 66 284.00 304.00 10 5.61 15.10 *++ + +++ ++ + Angle PSI LEU 68 308.00 328.00 9 4.15 12.21 *++ + + + + + + Angle PHI CYS 69 284.00 304.00 8 4.81 9.46 + + + *+ ++ + Angle PHI ARG+ 70 287.00 307.00 16 6.60 12.26 ++++++++ ++* +++ ++ Angle PHI GLN 71 284.00 304.00 8 5.06 15.84 + +++ + *+ + Angle PSI GLN 71 313.00 343.00 13 9.31 19.99 +++++ +++*++ + + Angle PSI GLU- 76 320.00 354.00 6 3.36 8.65 ++ *++ + Angle PSI VAL 77 331.00 355.00 8 4.94 13.77 + + + +*++ + Angle PSI SER 79 155.00 175.00 10 5.53 15.11 +++ + + + ++ +* Angle PHI LYS+ 80 291.00 311.00 7 2.96 12.24 + + *++ ++ Angle PSI LYS+ 80 312.00 332.00 18 12.44 20.96 +++++++++++ +*+++ ++ Angle PSI GLU- 81 310.00 330.00 17 12.81 24.10 ++++++++ ++ *++++ ++ Angle PHI GLN 82 284.00 304.00 14 13.50 27.22 * ++++ ++++ +++ ++ Angle PSI GLN 82 312.00 332.00 18 9.56 19.39 +++++++++++*+++ + ++ Angle PHI MET 83 285.00 305.00 20 12.18 17.45 +++++++++++++++++*++ Angle PHI LEU 84 287.00 307.00 12 6.59 17.55 ++ +*+ ++++ + ++ Angle PHI GLU- 85 285.00 305.00 15 7.63 13.38 ++++++++++++++ * Angle PSI GLU- 85 306.00 326.00 18 10.45 20.02 +++ ++++++++++*+++ + Angle PHI LEU 87 283.00 303.00 20 23.10 37.53 +++++++*++++++++++++ Angle PHI VAL 88 282.00 302.00 20 19.51 26.95 ++++++++++++*+++++++ Angle PHI LEU 89 290.00 310.00 11 6.71 14.62 + ++++++ + + + * Angle PHI GLN 91 286.00 306.00 20 11.35 15.84 ++++++++++++++*+++++ Angle PSI PRO 97 132.20 154.90 20 22.82 24.46 +++++++++*++++++++++ Angle PHI GLU- 99 284.00 304.00 20 9.00 11.05 +*++++++++++++++++++ Angle PHI ILE 100 287.00 307.00 20 20.79 25.16 +++++++++++++++++*++ Angle PSI GLN 101 309.00 329.00 19 8.53 16.18 ++++++++*++++++++ ++ Angle PSI ALA 102 309.00 329.00 20 9.13 12.08 ++++++++++++++++*+++ Angle PSI ARG+ 103 307.00 327.00 11 5.32 16.42 + + ++ +++ + +*+ Angle PHI GLN 105 288.00 308.00 20 12.89 15.75 +++*++++++++++++++++ Angle PHI GLY 106 281.00 301.00 11 4.73 9.57 +++ * +++++ + + Angle PHI GLY 110 58.00 92.00 20 15.10 18.66 *+++++++++++++++++++ Angle PSI PRO 112 316.00 332.00 9 3.86 8.69 + + *+ ++++ + Angle PSI ALA 117 310.00 330.00 7 3.77 7.26 + + * +++ + 143 violated distance constraints. 48 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.36 +/- 0.06 A (0.28..0.50 A) Average heavy atom RMSD to mean : 0.84 +/- 0.08 A (0.70..1.03 A)