Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 169.82 109 220.6 1.78 101 70.2 0.65 42 545.1 27.48 2 170.92 115 221.0 1.63 125 74.8 0.70 39 537.6 27.39 3 171.31 103 221.3 1.60 122 76.5 0.69 37 551.3 25.71 4 172.24 107 220.8 1.78 132 78.2 0.71 41 543.6 24.38 5 172.33 106 217.1 2.04 125 74.5 0.68 43 575.1 28.85 6 172.94 108 221.4 1.63 117 72.3 0.71 36 540.9 35.55 7 174.39 103 223.8 1.56 133 79.3 0.63 43 558.1 25.84 8 174.49 103 226.5 1.79 116 72.0 0.70 41 497.4 22.11 9 174.74 108 220.3 2.06 107 71.3 0.74 52 626.1 28.46 10 175.22 108 227.5 1.75 111 71.6 0.67 41 528.9 24.36 11 175.22 104 220.3 1.89 118 77.9 0.63 35 526.8 23.75 12 175.48 112 225.5 1.70 126 75.9 0.61 42 546.1 25.64 13 175.64 109 222.3 1.81 115 73.8 0.59 43 589.4 23.80 14 176.10 119 221.6 1.54 120 78.0 0.73 48 593.6 24.29 15 176.66 105 225.3 1.77 136 77.9 0.72 39 530.5 24.76 16 177.06 106 221.2 1.66 125 77.0 0.62 42 548.8 22.26 17 177.80 108 224.6 1.90 127 75.3 0.58 36 526.3 25.08 18 178.39 114 219.0 1.92 113 73.9 0.66 48 590.4 24.85 19 178.42 110 220.9 1.68 126 77.0 0.64 43 584.6 25.76 20 178.73 114 220.7 1.73 134 80.4 0.75 42 577.5 34.41 Ave 174.90 109 222.1 1.76 121 75.4 0.67 42 555.9 26.24 +/- 2.55 4 2.6 0.14 9 2.8 0.05 4 29.9 3.39 Min 169.82 103 217.1 1.54 101 70.2 0.58 35 497.4 22.11 Max 178.73 119 227.5 2.06 136 80.4 0.75 52 626.1 35.55 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 HB THR 56 - HE22 GLN 64 4.62 11 0.67 1.17 ++ ++ + ++ *+++ # peak 184 # SUP 2.00 HA THR 56 - HE22 GLN 64 # SUP 1.50 HA ALA 55 - HE22 GLN 64 # SUP 0.56 Upper HN ILE 100 - HB3 GLN 101 2.95 15 0.63 0.81 ++++ + +* ++ +++ +++ # peak 241 # SUP 7.72 HB3 GLN 101 - HN ARG+ 103 # SUP 4.84 HN ARG+ 103 - HB VAL 104 # SUP 6.05 QB ARG+ 70 - HN TRP 72 # SUP 3.25 HN ARG+ 103 - HG LEU 122 # SUP 1.77 HN ILE 100 - HB3 PRO 126 # SUP 0.67 Upper HE1 TRP 72 - HA LEU 87 5.50 20 1.51 1.87 ++++++++*+++++++++++ # peak 250 # SUP 4.53 Upper HN LEU 87 - HA VAL 88 4.19 20 0.74 0.88 +++++++++++++++++*++ # peak 376 # SUP 6.06 Upper HA GLN 82 - HN GLU- 85 3.97 19 0.84 1.15 +++ +++++++++++++++* # peak 385 # SUP 4.19 HN GLU- 85 - HA LEU 89 # SUP 1.33 Upper HN GLY 110 - HN GLU- 114 5.42 20 0.76 0.86 ++++++++++++++++++*+ # peak 539 # SUP 6.62 HN GLY 110 - HN LEU 118 # SUP 1.08 Upper HN SER 111 - HA GLU- 114 4.36 20 1.07 1.18 *+++++++++++++++++++ # peak 555 # SUP 3.99 HA GLU- 85 - HN SER 111 # SUP 1.50 Upper HN HIS 51 - HB2 GLN 64 5.45 17 0.72 0.96 + ++ +++++ +++*+++++ # peak 786 # SUP 2.02 HN HIS 51 - HG2 PRO 97 # SUP 1.21 HN HIS 51 - QG GLU- 54 # SUP 1.04 Upper HN GLN 59 - HB2 LEU 62 5.20 12 0.62 0.87 ++++* + ++ + + ++ # peak 838 # SUP 4.67 Upper HN GLN 59 - HG LEU 62 5.23 15 0.58 0.83 +++++++++ *+ + + ++ # peak 839 # SUP 4.18 HN GLN 59 - QB ALA 115 # SUP 0.25 Upper HE21 GLN 59 - QB ALA 63 4.70 11 0.57 0.73 +*++++ ++ + + + # peak 849 # SUP 2.10 HE21 GLN 59 - QB ALA 117 # SUP 0.33 Upper HN VAL 77 - HB3 ARG+ 78 4.28 7 0.34 0.68 + ++ * ++ + # peak 1019 # SUP 8.28 HG3 ARG+ 70 - HN VAL 77 # SUP 0.75 Upper HA LEU 73 - HN MET 83 5.50 20 0.92 1.25 +++++++++++++++*++++ # peak 1066 # SUP 4.33 QD ARG+ 74 - HN MET 83 # SUP 1.17 HD2 ARG+ 70 - HN MET 83 # SUP 0.67 Upper HG2 GLU- 81 - HN GLU- 85 3.37 14 0.61 0.92 ++ +++++* ++ ++ ++ # peak 1085 # SUP 4.26 HN GLU- 85 - HG2 GLU- 85 # SUP 6.04 Upper HB2 MET 83 - HN LEU 86 3.95 8 0.59 0.94 + * + + + + + + # peak 1093 # SUP 5.28 HG3 GLU- 81 - HN LEU 86 # SUP 1.25 Upper HN ALA 95 - QD1 LEU 96 4.85 13 0.61 0.83 + + ++ ++* ++ + + ++ # peak 1113 # SUP 6.19 Upper HN GLU- 90 - QD2 LEU 93 4.15 16 0.70 0.92 + +++ ++++*+++++++ # peak 1147 # SUP 3.36 QD1 LEU 65 - HN GLU- 90 # SUP 2.69 Upper HN GLU- 90 - QD1 LEU 93 4.61 9 0.59 0.74 + + *+ + + ++ + # peak 1148 # SUP 2.33 Upper QG2 VAL 88 - HN GLN 91 4.19 20 1.00 1.07 ++++++++*+++++++++++ # peak 1160 # SUP 3.09 HN GLN 91 - QG1 VAL 119 # SUP 1.40 Upper HG LEU 89 - HN PHE 92 4.27 17 0.76 1.53 ++++++ ++ ++++*++ ++ # peak 1167 # SUP 4.56 HB3 LEU 87 - HN PHE 92 # SUP 0.80 Upper HN LEU 96 - HG LEU 96 3.60 15 0.67 0.93 + ++++ *++ ++ + ++++ # peak 1185 # SUP 7.77 Upper HB2 ARG+ 103 - HN GLN 105 3.47 15 0.74 1.00 + + ++*+++ +++++ ++ # peak 1217 # SUP 4.33 HG LEU 93 - HN GLN 105 # SUP 1.50 Upper HB VAL 104 - HN GLN 107 3.49 20 0.72 0.79 +++++*++++++++++++++ # peak 1234 # SUP 3.25 HB2 ARG+ 103 - HN GLN 107 # SUP 1.90 HN GLN 107 - HB2 PRO 109 # SUP 1.09 Upper HN ARG+ 108 - HG LEU 118 4.30 20 0.79 0.96 +++++++++++++*++++++ # peak 1248 # SUP 1.76 Upper HB2 LEU 118 - HN VAL 119 3.61 10 0.60 0.70 + + + * ++ ++++ # peak 1310 # SUP 6.88 Upper HA LEU 87 - HG LEU 87 3.37 10 0.65 0.83 ++ + + ++ + ++ * # peak 347 # SUP 6.74 HG LEU 86 - HA LEU 87 # SUP 6.18 Upper HA LEU 122 - HG LEU 122 3.05 6 0.52 0.75 + + ++*+ # peak 563 # SUP 6.82 Upper HA LEU 122 - QD2 LEU 122 2.73 11 0.50 0.71 + ++ +*++ + +++ # peak 565 # SUP 7.07 HA LEU 122 - QD1 LEU 122 # SUP 6.55 QD1 ILE 100 - HA LEU 122 # SUP 0.86 Upper HA GLN 64 - HG3 GLN 64 3.22 15 0.67 0.85 * +++++++ +++++ + + # peak 1339 # SUP 7.19 Upper HD2 PRO 40 - HB3 TRP 72 4.05 8 0.51 1.15 * + ++++ + + # peak 1552 # SUP 1.38 QB TYR 52 - HD3 PRO 98 # SUP 0.47 HB2 ASP- 37 - HD2 PRO 40 # SUP 1.19 Upper HG3 PRO 98 - HN GLN 101 4.30 14 0.73 1.90 ++ ++ +++++ +*+++ # peak 1563 # SUP 1.31 HG3 PRO 98 - HN GLY 127 # SUP 0.16 Upper QG2 ILE 100 - HB2 GLN 101 3.36 16 0.66 0.82 ++++++ ++*+ + +++++ # peak 1612 # SUP 7.13 QG2 ILE 100 - HG3 GLN 101 # SUP 7.65 QB GLU- 99 - QG2 ILE 100 # SUP 6.91 HB3 PRO 97 - QG2 ILE 100 # SUP 5.61 Upper QB ALA 43 - QB ARG+ 46 3.60 6 0.46 0.80 + + * + + + # peak 1627 # SUP 3.64 Upper QB ALA 116 - HN VAL 119 3.71 15 0.75 1.05 +++++ *+++++++ ++ # peak 1660 # SUP 0.85 HN GLN 91 - QB ALA 116 # SUP 0.98 Upper QG2 ILE 100 - HE21 GLN 101 4.78 10 0.61 0.82 + + + +++*+++ # peak 1675 # SUP 6.23 HN ALA 95 - QG2 ILE 100 # SUP 2.97 Upper QB ALA 63 - HA GLU- 113 4.08 20 0.85 0.99 +++*++++++++++++++++ # peak 1696 # SUP 1.77 QB ALA 63 - HA ARG+ 66 # SUP 1.01 HA GLU- 113 - QB ALA 117 # SUP 2.56 HD3 PRO 58 - QB ALA 63 # SUP 0.75 QB ALA 63 - HD3 PRO 112 # SUP 0.41 HA VAL 104 - QB ALA 117 # SUP 0.69 Upper QE PHE 50 - QB ALA 95 3.70 16 0.68 0.93 ++ ++++++ ++++ +++* # peak 1723 # SUP 4.30 Upper QG2 VAL 77 - HB3 ARG+ 78 3.24 7 0.55 0.73 + ++ + ++ * # peak 1729 # SUP 9.88 HB3 LEU 73 - QG2 VAL 77 # SUP 2.37 Upper HN ARG+ 74 - QG2 VAL 77 4.53 13 0.65 0.84 ++ * + +++ ++ ++ ++ # peak 1739 # SUP 2.29 Upper HN GLN 101 - QB ALA 102 3.85 18 0.66 0.72 ++++++++++++ ++* +++ # peak 1793 # SUP 5.35 Upper HD2 ARG+ 44 - HB2 LEU 45 3.98 18 0.84 1.16 +*+++ ++++++++++++ + # peak 1818 # SUP 5.96 Upper HA ALA 43 - HB3 LEU 45 4.04 19 0.76 1.00 +++++++++ +++++*++++ # peak 1868 # SUP 3.57 Upper HA ALA 43 - HB2 LEU 45 3.80 17 0.77 1.03 +++ + +++++++ +++*++ # peak 1875 # SUP 4.99 Upper HG LEU 73 - QE MET 83 3.91 7 0.50 0.88 + +* +++ + # peak 1912 # SUP 3.06 HG LEU 73 - QB LEU 84 # SUP 2.68 HG LEU 73 - HB2 LEU 86 # SUP 1.09 HG LEU 73 - HB3 ARG+ 74 # SUP 4.12 HG LEU 73 - HG LEU 86 # SUP 1.12 HB3 GLU- 41 - HG LEU 73 # SUP 0.77 Upper HN LEU 45 - HG LEU 45 3.56 9 0.55 1.02 ++ + + + + + *+ # peak 1949 # SUP 8.29 Upper HB2 HIS 51 - HG2 PRO 97 4.17 20 1.35 1.54 ++++++++++++++*+++++ # peak 2047 # SUP 2.11 HB2 HIS 51 - QG GLU- 54 # SUP 1.46 HB2 HIS 51 - HB2 GLN 64 # SUP 1.22 Upper HB2 HIS 51 - QG GLU- 53 4.37 20 0.71 0.75 +++++++++++++++++*++ # peak 2048 # SUP 4.74 Upper HB2 HIS 51 - HB3 PRO 97 4.60 20 0.79 0.98 ++++++++++++++*+++++ # peak 2049 # SUP 1.97 HB2 HIS 51 - QB GLU- 54 # SUP 1.07 Upper HB2 HIS 51 - HB3 GLU- 53 4.83 20 0.89 0.98 +++++++++++++*++++++ # peak 2050 # SUP 2.45 Upper HB3 GLU- 53 - QG2 THR 56 3.99 19 0.80 0.98 ++++++++*+++++++++ + # peak 2081 # SUP 7.90 HB3 LEU 73 - HG2 ARG+ 78 # SUP 0.57 Upper HB3 GLU- 60 - HN ALA 61 3.43 20 0.70 0.76 ++++++++++*+++++++++ # peak 2252 # SUP 5.66 Upper HB3 LEU 62 - HN ALA 116 4.31 20 1.14 1.28 *+++++++++++++++++++ # peak 2297 # SUP 2.25 HB3 LEU 62 - HN LEU 89 # SUP 0.75 HN GLN 59 - HB3 LEU 62 # SUP 5.13 Upper HB3 GLN 64 - HN LEU 65 3.45 6 0.53 0.70 + + * ++ + # peak 2348 # SUP 8.79 Upper HE22 GLN 64 - HD3 ARG+ 66 5.26 7 0.50 0.94 + ++ ++ *+ # peak 2433 # SUP 1.26 Upper HA GLN 64 - HG3 GLU- 67 4.23 6 0.54 0.91 + + + +* + # peak 2453 # SUP 2.13 Upper HG2 GLU- 67 - HG2 GLN 71 4.07 18 0.78 1.03 *+++++++++ ++++++++ # peak 2455 # SUP 4.80 HG2 GLN 64 - HG2 GLU- 67 # SUP 2.65 Upper QB GLU- 67 - HN GLN 71 4.10 20 1.07 1.57 +++++++++++++++++++* # peak 2482 # SUP 2.41 Upper HN PHE 50 - QD1 LEU 68 4.25 17 0.65 0.89 ++++++++++ +++ ++*+ # peak 2509 # SUP 2.09 Upper QD2 LEU 68 - HN CYS 69 3.67 20 0.77 1.02 +++++++++++*++++++++ # peak 2535 # SUP 8.36 HN LEU 65 - QD2 LEU 68 # SUP 1.62 Upper HG2 GLN 71 - HB3 LEU 73 4.33 15 0.75 1.06 *+ +++++ ++++ ++++ # peak 2614 # SUP 5.47 HG2 GLN 71 - QG ARG+ 74 # SUP 1.25 Upper HB3 LEU 73 - QG GLN 82 4.00 6 0.50 0.88 + + * + ++ # peak 2616 # SUP 2.23 HG3 GLN 71 - HB3 LEU 73 # SUP 5.48 HG3 GLN 71 - QG ARG+ 74 # SUP 1.91 Upper HG3 GLN 71 - HN TRP 72 4.28 11 0.49 0.87 + ++ + +*+ + ++ + # peak 2626 # SUP 6.57 Upper HB3 ARG+ 74 - HD3 PRO 75 3.57 8 0.52 0.76 +++ + *+++ # peak 2677 # SUP 7.56 HD3 PRO 75 - HG LEU 84 # SUP 2.00 Upper QB PRO 75 - HB2 LYS+ 80 2.93 11 0.57 0.78 +++++ * +++ ++ # peak 2696 # SUP 2.24 Upper HN LEU 73 - HD2 PRO 75 4.59 19 1.06 1.26 + *+++++++++++++++++ # peak 2707 # SUP 2.51 Upper HB2 PRO 97 - QD1 ILE 100 4.30 20 0.70 0.88 ++++++*+++++++++++++ # peak 2727 # SUP 6.30 Upper QD1 ILE 100 - QD ARG+ 103 3.25 7 0.52 0.78 ++ ++ +*+ # peak 2728 # SUP 2.30 HD3 PRO 97 - QD1 ILE 100 # SUP 7.98 Upper HB VAL 77 - HB3 ARG+ 78 4.04 12 0.53 0.93 + ++ ++ +++ ++*+ # peak 2776 # SUP 7.84 Upper HN SER 79 - HA GLN 82 3.54 20 0.95 1.16 +*++++++++++++++++++ # peak 2933 # SUP 2.46 Upper QD2 LEU 73 - QB LEU 84 3.91 13 0.64 0.98 + ++* +++++++ ++ # peak 2938 # SUP 9.30 Upper HB3 LEU 73 - HA MET 83 3.56 20 1.16 1.63 +++++*++++++++++++++ # peak 2974 # SUP 8.85 Upper QD1 LEU 73 - HG LEU 84 3.73 7 0.45 1.13 +++++ * + # peak 2993 # SUP 4.28 HB3 LEU 73 - HG LEU 84 # SUP 6.04 Upper QB LEU 84 - HN LEU 86 3.71 6 0.52 0.70 ++ * + + + # peak 3009 # SUP 7.79 Upper HG LEU 84 - HN GLU- 85 3.97 10 0.48 1.07 +++ ++ + ++*+ # peak 3021 # SUP 6.20 Upper HN ARG+ 66 - QD1 LEU 84 4.54 11 0.64 1.38 + +++ ++ + ++*+ # peak 3027 # SUP 2.72 HN LEU 65 - QD1 LEU 84 # SUP 0.76 Upper HG3 GLU- 85 - HN SER 111 4.39 16 0.96 1.45 +++++++ ++++++ +*+ # peak 3036 # SUP 2.42 Upper HN GLU- 85 - HG3 GLU- 85 3.75 13 0.57 0.74 +++ + +*++ + ++++ # peak 3037 # SUP 6.29 Upper QD2 LEU 86 - QD1 LEU 87 2.40 19 1.22 1.92 +++++++++++++++++* + # peak 3049 # SUP 6.61 HB3 LEU 73 - QD2 LEU 86 # SUP 3.98 QD1 LEU 84 - QD2 LEU 86 # SUP 2.71 Upper QD2 LEU 86 - HB2 LEU 87 3.56 6 0.50 1.26 *+ + + + + # peak 3052 # SUP 6.28 QD2 LEU 86 - HB VAL 88 # SUP 2.23 QD2 LEU 122 - QG GLU- 125 # SUP 0.32 Upper HG3 GLU- 85 - QD1 LEU 86 3.87 20 1.36 1.81 ++++++++*+++++++++++ # peak 3057 # SUP 3.75 QD1 LEU 86 - HB2 LEU 89 # SUP 0.75 Upper HG LEU 86 - HN LEU 87 4.28 7 0.27 0.86 + + *+ ++ + # peak 3076 # SUP 8.52 Upper HZ2 TRP 72 - QD1 LEU 86 4.45 19 0.84 1.14 ++*+++++++++++++++ + # peak 3081 # SUP 6.31 HN TRP 72 - QD1 LEU 86 # SUP 1.15 Upper HA LEU 84 - HB2 LEU 87 4.22 9 0.42 0.89 ++ + + *+ ++ + # peak 3131 # SUP 6.77 Upper QG ARG+ 66 - QG2 VAL 88 3.38 11 0.59 0.84 +++ + *+ + + + + + # peak 3144 # SUP 4.85 HB3 LEU 73 - QG2 VAL 88 # SUP 2.92 Upper QB ARG+ 66 - QG1 VAL 88 3.06 6 0.43 0.83 + * + + ++ # peak 3147 # SUP 5.66 QG1 VAL 88 - HG2 GLN 91 # SUP 0.83 Upper HB3 LEU 73 - QG PRO 75 3.64 20 1.29 1.54 ++++++++++++++*+++++ # peak 3264 # SUP 2.96 Upper QD1 LEU 93 - HG2 GLN 101 3.65 16 0.71 0.91 ++ ++++*+ +++++ +++ # peak 3273 # SUP 1.47 QD1 LEU 93 - QG GLN 105 # SUP 2.45 HG2 GLU- 85 - QD1 LEU 93 # SUP 1.00 QD1 LEU 93 - HG2 GLU- 114 # SUP 0.75 Upper QD2 LEU 93 - HD3 PRO 109 3.98 7 0.56 0.69 + + + +* + + # peak 3276 # SUP 1.00 Upper HN GLY 94 - HA LEU 96 5.50 18 0.66 0.73 ++++++ ++++++*+ ++++ # peak 3368 # SUP 5.85 Upper HA LEU 96 - HG2 PRO 97 3.57 20 0.65 0.69 +++++++++++++++*++++ # peak 3408 # SUP 7.09 Upper QD PHE 92 - HG2 PRO 97 4.61 20 1.02 1.17 ++++*+++++++++++++++ # peak 3431 # SUP 0.02 HN LEU 96 - HG2 PRO 97 # SUP 0.02 HZ PHE 92 - HG2 PRO 97 # SUP 0.02 HE22 GLN 59 - HG2 PRO 97 # SUP 0.02 HN PHE 50 - HG2 PRO 97 # SUP 0.02 HG2 PRO 97 - HE22 GLN 107 # SUP 0.02 Upper HA PRO 98 - HA GLN 101 4.37 20 1.20 1.35 +++*++++++++++++++++ # peak 3433 # SUP 5.22 Upper HA PRO 98 - QG2 ILE 100 4.50 20 0.89 0.96 +++*++++++++++++++++ # peak 3449 # SUP 6.81 HB3 LEU 96 - HA PRO 98 # SUP 0.98 Upper QD2 LEU 96 - QD1 ILE 100 3.26 12 0.65 0.89 + ++++ ++ + ++*+ # peak 3472 # SUP 10.77 Upper QB GLU- 99 - HG12 ILE 100 3.48 16 0.70 0.96 *+ + ++++ ++ +++++++ # peak 3476 # SUP 6.34 HG12 ILE 100 - QG PRO 126 # SUP 1.50 HG12 ILE 100 - HG3 GLN 101 # SUP 6.71 HG12 ILE 100 - HB2 GLN 101 # SUP 6.81 HB3 PRO 97 - HG12 ILE 100 # SUP 5.01 Upper QD PHE 92 - QD1 ILE 100 4.71 18 0.82 0.99 ++++*++++ +++++ ++++ # peak 3487 # SUP 0.02 HE22 GLN 59 - QD1 ILE 100 # SUP 0.02 HN LEU 96 - QD1 ILE 100 # SUP 0.02 QD1 ILE 100 - HE22 GLN 107 # SUP 0.02 Upper HA ARG+ 103 - QQG VAL 104 3.74 17 0.65 0.70 +++ ++ ++++++++*+++ # peak 3578 # SUP 7.43 Upper QB GLN 107 - HN LEU 118 4.48 13 0.70 1.00 ++ ++*++ ++ + +++ # peak 3622 # SUP 1.50 Upper QQG VAL 104 - HB3 ARG+ 108 3.64 10 0.57 0.77 ++ + + + ++* ++ # peak 3645 # SUP 4.28 Upper HG2 ARG+ 70 - HB3 LEU 73 3.51 20 0.90 1.12 ++++++++*+++++++++++ # peak 3646 # SUP 5.86 QQG VAL 104 - HB2 ARG+ 108 # SUP 4.42 HB2 ARG+ 108 - QD2 LEU 118 # SUP 2.85 Upper HB2 PRO 109 - HN ALA 115 3.52 20 1.07 1.16 ++++++++++++++*+++++ # peak 3704 # SUP 4.48 HB3 PRO 126 - HN GLY 128 # SUP 0.83 Upper HA2 GLY 110 - HB3 SER 111 3.72 16 0.69 1.22 +++*+ ++++++ + ++++ # peak 3722 # SUP 3.99 HA GLU- 81 - HB3 SER 111 # SUP 0.02 Upper QD1 LEU 62 - HG2 PRO 112 4.88 15 0.58 0.81 +++*+++++ ++ + + ++ # peak 3750 # SUP 6.65 Upper QD1 LEU 65 - HG3 PRO 112 3.20 12 0.61 0.85 ++*+++ ++ ++ + + # peak 3776 # SUP 4.48 QD2 LEU 89 - HG3 PRO 112 # SUP 3.97 QD1 LEU 87 - HG3 PRO 112 # SUP 0.95 Upper HG2 GLU- 113 - HN GLU- 114 4.16 20 0.99 1.08 *+++++++++++++++++++ # peak 3817 # SUP 7.18 Upper HG3 GLU- 113 - QB ALA 116 4.32 9 0.59 0.70 + + *+++ ++ + # peak 3839 # SUP 3.41 Upper HA PRO 109 - QB GLU- 114 4.07 20 1.59 1.65 +++++++++*++++++++++ # peak 3856 # SUP 3.46 Upper HN GLU- 113 - HA GLU- 114 4.20 20 0.87 0.94 +++*++++++++++++++++ # peak 3875 # SUP 7.17 HN GLY 110 - HA GLU- 114 # SUP 5.85 Upper HA VAL 104 - QD2 LEU 118 3.80 15 0.70 0.88 ++ ++* +++++ +++++ # peak 3938 # SUP 2.73 HA GLU- 113 - QD2 LEU 118 # SUP 3.25 HA2 GLY 110 - QD2 LEU 118 # SUP 3.34 Upper HG LEU 118 - HA VAL 119 4.24 12 0.58 0.99 ++ *+++++ +++ + # peak 3943 # SUP 4.72 Upper QD2 LEU 96 - HA VAL 119 5.19 7 0.47 0.91 + ++ ++ +* # peak 3948 # SUP 4.90 Upper QG1 VAL 119 - HB3 LEU 122 3.74 7 0.53 0.79 + *++ ++ + # peak 3953 # SUP 3.25 HG12 ILE 100 - QG1 VAL 119 # SUP 0.75 Upper QG2 VAL 119 - HB2 LEU 122 3.66 11 0.71 1.16 + ++++ + ++*+ + # peak 3956 # SUP 3.98 HG LEU 96 - QG2 VAL 119 # SUP 3.26 Upper HA ALA 116 - HB VAL 119 3.41 13 0.47 0.80 ++ *+++ + +++++ + # peak 3960 # SUP 4.08 HA ALA 115 - HB VAL 119 # SUP 2.84 Upper HG3 GLN 101 - QB ALA 102 4.30 13 0.83 1.71 ++++ + +++ * + +++ # peak 4091 # SUP 5.98 Upper HN GLN 101 - HG3 GLN 101 3.90 12 0.49 0.64 +* ++ + ++ + + +++ # peak 4105 # SUP 12.27 Upper HA GLU- 41 - HD1 TRP 72 5.31 8 0.50 2.04 + * + +++ + + # peak 52 # SUP 0.98 HD1 TRP 72 - HA LEU 87 # SUP 1.22 Upper HA2 GLY 39 - HD1 TRP 72 5.48 8 0.55 0.89 + + ++ + * ++ # peak 53 # SUP 3.51 HA ALA 43 - HD1 TRP 72 # SUP 2.00 HA LEU 68 - HD1 TRP 72 # SUP 1.13 HA ALA 42 - HD1 TRP 72 # SUP 0.55 Upper HN ARG+ 44 - HD1 TRP 72 4.82 8 0.54 1.06 + +* +++ + + # peak 54 # SUP 3.80 Upper QE PHE 50 - QD TYR 52 4.03 7 0.55 0.75 + ++* +++ # peak 60 # SUP 3.23 Upper QE PHE 50 - HN LEU 68 5.19 15 0.76 1.04 ++++ + + +++*+++++ # peak 77 # SUP 0.75 QE PHE 50 - HN LEU 89 # SUP 0.02 QE PHE 50 - HN GLN 59 # SUP 0.02 Upper HN ARG+ 48 - QD PHE 50 5.32 18 0.76 0.91 *+++++++++ ++++ ++++ # peak 79 # SUP 0.34 QD PHE 50 - HN ALA 55 # SUP 0.02 Upper HA LEU 68 - HZ2 TRP 72 5.50 20 1.56 1.78 *+++++++++++++++++++ # peak 139 # SUP 1.24 HA2 GLY 39 - HZ2 TRP 72 # SUP 1.06 HA ALA 43 - HZ2 TRP 72 # SUP 1.65 HZ2 TRP 72 - HA GLU- 85 # SUP 1.11 HA ALA 42 - HZ2 TRP 72 # SUP 0.53 HZ2 TRP 72 - HA GLU- 90 # SUP 0.75 Upper HB VAL 88 - QD PHE 92 5.26 16 0.83 1.29 ++ + + +++++++*++++ # peak 142 # SUP 3.05 QD PHE 92 - QG GLU- 99 # SUP 0.42 HB2 LEU 87 - QD PHE 92 # SUP 0.51 HG3 GLU- 60 - QD PHE 92 # SUP 0.60 Upper QE PHE 92 - QB ALA 95 4.92 17 0.74 0.89 + ++*++++++++ + ++++ # peak 160 # SUP 4.80 Upper HD2 ARG+ 44 - HZ2 TRP 72 4.86 6 0.48 0.81 + + + + + * # peak 185 # SUP 3.60 Upper HZ2 TRP 72 - QD2 LEU 86 4.87 19 0.90 1.11 +++++++*++++++++++ + # peak 193 # SUP 5.08 HZ2 TRP 72 - HB3 LEU 73 # SUP 8.02 HZ2 TRP 72 - QG1 VAL 88 # SUP 0.76 Upper HG2 PRO 40 - HH2 TRP 72 5.31 19 1.36 2.06 ++++ +++*+++++++++++ # peak 202 # SUP 1.07 HG3 GLU- 67 - HH2 TRP 72 # SUP 0.90 HH2 TRP 72 - HB2 LEU 89 # SUP 0.67 HH2 TRP 72 - HG3 GLU- 85 # SUP 0.50 Upper QE TYR 52 - QB ALA 55 4.99 20 0.73 0.88 ++++++++++*+++++++++ # peak 235 # SUP 6.26 Upper QD TYR 52 - QB ALA 55 5.12 20 0.75 0.87 +++++++++++++++*++++ # peak 247 # SUP 6.30 Upper HZ PHE 47 - QG1 VAL 88 4.38 19 0.84 1.17 ++++++++*++++++++++ # peak 293 # SUP 6.54 Angle PHI GLU- 41 285.00 305.00 10 4.60 11.06 * ++ +++ + + + + Angle PSI GLU- 41 306.00 332.00 9 5.41 11.92 + * +++ + + ++ Angle PHI ALA 42 285.00 305.00 10 5.82 15.26 + ++ + + + * +++ Angle PSI ALA 43 311.00 331.00 13 7.80 14.53 + ++ ++ ++*++ +++ Angle PHI ARG+ 44 289.00 309.00 20 10.85 14.23 ++++++++++++*+++++++ Angle PSI ARG+ 44 306.00 326.00 12 7.37 13.44 ++ +++ *+ +++ + + Angle PSI PHE 47 311.00 331.00 20 16.96 22.00 +++++++++++++*++++++ Angle PSI ARG+ 48 326.00 356.00 6 3.38 7.64 + ++ + + * Angle PSI PHE 50 120.00 140.00 18 6.96 10.26 +++++*++++ ++++ ++++ Angle PHI HIS 51 232.00 270.00 20 11.48 15.11 ++++++++++++++++++*+ Angle PSI TYR 52 120.00 140.00 20 16.42 20.38 ++++++++++++++*+++++ Angle PHI GLU- 54 290.00 310.00 20 8.14 10.31 +++++++++++++++*++++ Angle PSI PRO 58 319.00 329.00 18 17.08 23.82 +++++++++ +++++ ++*+ Angle PHI GLN 59 283.00 303.00 15 6.63 9.88 +*++++++++ + + + ++ Angle PSI GLN 59 314.00 334.00 7 3.54 6.43 * ++ + + + + Angle PSI ALA 63 312.00 332.00 6 2.88 9.22 * + +++ + Angle PHI GLN 64 282.00 302.00 13 5.29 11.05 + ++ +++ ++*+ ++ + Angle PHI ARG+ 66 284.00 304.00 6 4.57 13.43 + + ++ + * Angle PHI ARG+ 70 287.00 307.00 11 5.76 13.37 ++ + + + ++ +* ++ Angle PSI ARG+ 70 309.00 329.00 14 6.28 14.59 + ++++ + + +++++*+ Angle PSI GLN 71 313.00 343.00 20 13.53 18.82 ++*+++++++++++++++++ Angle PSI VAL 77 331.00 355.00 11 4.34 9.61 * + ++ +++ ++++ Angle PSI SER 79 155.00 175.00 6 3.92 13.86 + ++ *+ + Angle PSI LYS+ 80 312.00 332.00 18 12.38 22.39 ++++++++ +++*++++ ++ Angle PSI GLU- 81 310.00 330.00 18 10.66 19.32 +++++ +++*++++++++ + Angle PHI GLN 82 284.00 304.00 19 12.94 20.68 +++++++++ ++++*+++++ Angle PSI GLN 82 312.00 332.00 15 7.67 15.22 + + *+++++ +++++++ Angle PHI MET 83 285.00 305.00 20 21.89 35.55 +++++*++++++++++++++ Angle PHI LEU 84 287.00 307.00 7 4.14 10.39 + + +*+ + + Angle PSI LEU 84 308.00 328.00 14 7.89 15.74 ++ +++++ ++ + ++ *+ Angle PHI GLU- 85 285.00 305.00 20 12.88 17.86 +++++++++++++++++*++ Angle PSI GLU- 85 306.00 326.00 20 11.04 15.28 +++++++++++++++++++* Angle PSI LEU 86 309.00 329.00 6 3.44 9.51 ++ + + * + Angle PHI LEU 87 283.00 303.00 18 12.94 21.56 +++++++++++++++++ * Angle PHI VAL 88 282.00 302.00 20 13.65 18.65 +++++++*++++++++++++ Angle PHI LEU 89 290.00 310.00 13 5.20 10.60 ++++ ++*+ + ++ + + Angle PHI GLN 91 286.00 306.00 11 5.59 11.13 + + + ++ + ++ ++* Angle PSI PRO 97 132.20 154.90 20 23.79 25.84 ++++++*+++++++++++++ Angle PHI GLU- 99 284.00 304.00 6 3.87 10.01 + +* + + + Angle PHI ILE 100 287.00 307.00 20 23.32 28.85 ++++*+++++++++++++++ Angle PSI ILE 100 308.00 328.00 16 6.58 9.83 ++++ *+++ ++ +++ +++ Angle PHI GLN 101 289.00 309.00 11 5.42 12.92 ++ + +* ++ +++ + Angle PSI GLN 101 309.00 329.00 8 4.49 12.67 + + *+ + +++ Angle PSI ALA 102 309.00 329.00 19 8.74 12.06 +++++++ ++*+++++++++ Angle PSI ARG+ 103 307.00 327.00 17 9.27 13.38 +++++++++ ++++ +++* Angle PHI GLN 105 288.00 308.00 20 11.05 14.43 ++++++++++*+++++++++ Angle PHI GLY 106 281.00 301.00 17 6.68 10.93 ++++++*++ ++++++++ Angle PHI GLY 110 58.00 92.00 20 20.88 24.76 ++++++++++++++*+++++ Angle PSI PRO 112 316.00 332.00 12 6.39 13.24 + + ++++ ++*+ + + Angle PHI GLU- 114 286.00 306.00 17 7.01 10.83 +++++*++++ ++++ +++ Angle PSI ALA 115 311.00 331.00 8 4.63 6.93 + + + ++ +*+ Angle PSI ALA 116 310.00 330.00 12 5.50 9.91 + * + + ++++++++ Angle PSI LEU 122 305.00 3.00 6 6.24 20.53 ++ + + * + 131 violated distance constraints. 53 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.37 +/- 0.06 A (0.26..0.50 A) Average heavy atom RMSD to mean : 0.82 +/- 0.07 A (0.68..0.96 A)