Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.49 138 37.7 0.60 17 21.6 0.48 15 243.3 18.66 2 17.84 129 36.2 0.56 18 23.7 0.44 17 255.3 17.65 3 18.31 151 39.5 0.62 15 22.2 0.32 17 268.3 18.56 4 18.87 151 40.3 0.58 13 22.8 0.49 16 235.7 18.65 5 18.96 148 41.3 0.60 17 21.1 0.49 16 242.5 19.92 6 19.02 142 39.1 0.65 15 23.0 0.47 16 247.4 18.29 7 19.05 134 38.4 0.77 16 21.0 0.37 16 249.0 19.24 8 19.23 137 38.6 0.60 21 24.9 0.41 20 267.7 19.18 9 19.25 144 39.8 0.70 16 23.4 0.48 19 253.6 19.01 10 19.27 143 38.8 0.53 21 24.9 0.42 19 279.8 19.81 11 19.38 158 40.2 0.76 18 22.6 0.33 15 255.2 19.24 12 19.45 161 42.9 0.61 23 21.7 0.35 19 262.7 18.45 13 19.50 150 40.2 0.62 24 24.5 0.33 17 256.6 18.39 14 19.66 150 42.4 0.64 19 22.1 0.36 13 234.6 19.41 15 19.72 151 43.2 0.58 17 21.5 0.44 13 239.1 19.81 16 19.74 156 42.2 0.67 18 24.5 0.37 15 239.5 19.98 17 19.77 143 40.5 0.80 19 22.6 0.35 19 257.1 19.96 18 19.79 162 41.5 0.79 21 22.2 0.40 14 260.4 20.02 19 19.82 155 39.8 0.58 20 24.4 0.42 16 246.3 19.35 20 19.83 148 40.8 0.69 16 23.9 0.37 15 254.0 18.20 Ave 19.20 148 40.2 0.65 18 22.9 0.40 16 252.4 19.09 +/- 0.64 9 1.7 0.08 3 1.3 0.06 2 11.5 0.69 Min 17.49 129 36.2 0.53 13 21.0 0.32 13 234.6 17.65 Max 19.83 162 43.2 0.80 24 24.9 0.49 20 279.8 20.02 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN ALA 61 - HN ALA 63 3.82 19 0.31 0.43 ++++++*++++++++++ ++ # peak 178 # SUP 5.18 Upper HE1 TRP 72 - HB3 LEU 73 5.17 20 0.30 0.48 *+++++++++++++++++++ # peak 259 # SUP 7.16 Upper HG2 ARG+ 70 - HN GLN 71 4.65 15 0.17 0.27 +++++ + +++++++ +* # peak 285 # SUP 7.28 Upper HN LEU 87 - HA VAL 88 4.54 20 0.36 0.40 ++*+++++++++++++++++ # peak 376 # SUP 6.24 Upper HA GLN 82 - HN GLU- 85 4.30 12 0.12 0.22 +++ ++++* ++ ++ # peak 385 # SUP 2.98 Upper HA GLN 64 - HE22 GLN 64 5.50 14 0.17 0.44 + +++++++ + +++* + # peak 394 # SUP 6.42 Upper HA GLN 101 - HE22 GLN 101 5.23 20 0.27 0.32 +*++++++++++++++++++ # peak 477 # SUP 6.35 Upper HA PRO 109 - HN ALA 115 5.10 15 0.17 0.47 ++++ ++ ++++ ++ ++ * # peak 573 # SUP 7.35 Upper QB GLN 71 - HN LEU 73 5.28 7 0.07 0.23 + +++ * ++ # peak 751 # SUP 2.56 HN LEU 73 - HG3 MET 83 # SUP 2.87 Upper HN TYR 52 - HG LEU 96 5.50 8 0.09 0.21 + + + ++*+ + # peak 793 # SUP 0.02 HN TYR 52 - HG2 GLN 91 # SUP 0.02 Upper HN ALA 55 - QG2 THR 56 5.16 13 0.16 0.32 + *++ +++++ + +++ # peak 812 # SUP 3.67 Upper HE21 GLN 59 - QB ALA 116 4.27 15 0.17 0.48 +++ +++++ +++*++ + # peak 850 # SUP 4.79 Upper HE22 GLN 59 - QB ALA 116 4.39 20 0.42 0.57 +++++++++++++++++*++ # peak 856 # SUP 4.79 QG2 THR 56 - HE22 GLN 59 # SUP 3.55 Upper HN LEU 62 - HA ALA 63 4.87 12 0.11 0.20 *++ + + + +++++ + # peak 876 # SUP 4.28 HD2 PRO 58 - HN LEU 62 # SUP 2.33 Upper HN LEU 62 - HG LEU 62 3.76 17 0.36 0.79 ++++++ +++ ++++++*+ # peak 884 # SUP 7.68 Upper HB3 GLU- 60 - HE22 GLN 64 5.12 16 0.30 0.42 + +++++*++ ++++++ + # peak 925 # SUP 4.23 Upper HN GLU- 67 - QD2 LEU 68 5.24 8 0.10 0.36 ++++ * + + + # peak 956 # SUP 7.80 HG LEU 65 - HN GLU- 67 # SUP 4.28 Upper QD1 LEU 65 - HN GLU- 67 5.50 6 0.06 0.20 + *+ ++ + # peak 957 # SUP 7.64 HN GLU- 67 - QD1 LEU 84 # SUP 1.98 Upper HN GLU- 81 - HG3 GLU- 81 4.18 16 0.11 0.18 +++ *++++++++ +++ + # peak 1051 # SUP 7.57 HN GLU- 81 - HB2 MET 83 # SUP 5.71 Upper HB3 LYS+ 80 - HN GLN 82 4.86 7 0.08 0.46 + + + + * + + # peak 1060 # SUP 5.96 HB3 ARG+ 78 - HN GLN 82 # SUP 4.02 Upper HB3 LEU 73 - HN MET 83 5.50 16 0.16 0.27 ++++++++++ ++ * ++ + # peak 1075 # SUP 10.00 Upper HB2 MET 83 - HN GLU- 85 3.72 9 0.11 0.40 ++ +++ ++ +* # peak 1083 # SUP 5.91 HG3 GLU- 81 - HN GLU- 85 # SUP 0.98 Upper QD1 LEU 73 - HN LEU 86 5.50 7 0.06 0.20 + + + ++ * + # peak 1100 # SUP 4.92 Upper HG LEU 89 - HN GLU- 90 4.53 12 0.11 0.25 ++ + +*++++ + + + # peak 1145 # SUP 6.28 Upper QG1 VAL 88 - HN GLN 91 4.58 20 0.25 0.33 +++++++++++*++++++++ # peak 1159 # SUP 3.49 Upper HN GLY 94 - HG2 GLN 101 5.50 6 0.08 0.13 + + + + * + # peak 1174 # SUP 2.94 Upper HB3 GLU- 113 - HN GLU- 114 3.89 8 0.07 0.14 + + + + *+ ++ # peak 1280 # SUP 6.73 HB3 PRO 112 - HN GLU- 114 # SUP 4.99 Upper QB ALA 115 - HN ALA 117 4.28 14 0.11 0.15 + + ++ +++ ++ *++++ # peak 1295 # SUP 5.17 Upper HB2 LEU 118 - HN VAL 119 3.91 19 0.16 0.23 ++++++*+++++++++ +++ # peak 1310 # SUP 6.44 Upper HN GLY 121 - HB2 LEU 122 4.99 7 0.08 0.18 +++ *+ ++ # peak 1319 # SUP 4.85 Upper HA THR 56 - HB THR 56 2.71 20 0.26 0.33 ++*+++++++++++++++++ # peak 112 # SUP 3.31 Upper HA ARG+ 70 - HD2 ARG+ 70 3.89 17 0.13 0.18 ++++++*+ ++++ + ++++ # peak 214 # SUP 6.06 HA ARG+ 70 - HA LEU 73 # SUP 2.49 Upper HA GLU- 85 - HG2 GLU- 85 3.43 20 0.26 0.39 +++++++*++++++++++++ # peak 326 # SUP 3.81 Upper HB2 LEU 86 - HG LEU 86 2.89 20 0.13 0.14 +++*++++++++++++++++ # peak 342 # SUP 6.56 Upper HA LEU 87 - HG LEU 87 3.67 20 0.32 0.38 ++++++++*+++++++++++ # peak 347 # SUP 6.60 HG LEU 86 - HA LEU 87 # SUP 6.12 Upper HA GLU- 114 - HG2 GLU- 114 3.49 19 0.29 0.74 ++++++++++*++++ ++++ # peak 504 # SUP 3.86 Upper HA LEU 118 - QD2 LEU 118 3.13 11 0.09 0.14 + + + + * ++ ++++ # peak 530 # SUP 5.67 HA LEU 118 - QD1 LEU 118 # SUP 5.90 Upper HA LEU 122 - HG LEU 122 3.33 14 0.22 0.35 + ++++* + +++++ ++ # peak 563 # SUP 6.43 Upper HA LEU 118 - QD1 LEU 118 3.78 20 0.31 0.33 ++++*+++++++++++++++ # peak 886 # SUP 5.90 Upper HA LEU 118 - QD2 LEU 118 3.12 20 0.25 0.33 ++++++++++*+++++++++ # peak 887 # SUP 5.67 Upper HA LEU 122 - QD1 LEU 122 3.61 16 0.20 0.29 ++ +++++ * ++++++++ # peak 933 # SUP 5.33 QD1 LEU 122 - HA ARG+ 123 # SUP 5.26 Upper HA ARG+ 123 - HG2 ARG+ 123 3.52 7 0.08 0.42 ++ ++++ * # peak 1231 # SUP 5.04 Upper QB ALA 117 - HB2 ASP- 120 4.60 20 0.20 0.33 +++++++*++++++++++++ # peak 1490 # SUP 4.00 Upper HG3 GLU- 60 - QB ALA 61 4.44 18 0.20 0.40 ++++++++++++ +*++ ++ # peak 1606 # SUP 4.25 Upper HA MET 83 - QE MET 83 3.72 20 0.34 0.44 +++++++++++++++++++* # peak 1640 # SUP 6.11 Upper HN GLU- 81 - QE MET 83 4.91 6 0.12 0.57 + +* + + + # peak 1649 # SUP 6.75 Upper QB ALA 43 - HD1 TRP 72 3.95 18 0.20 0.29 ++* +++++ ++++++++++ # peak 1651 # SUP 6.77 Upper QE TYR 52 - QB ALA 61 3.52 10 0.13 0.35 + ++ ++ ++ +* + # peak 1664 # SUP 4.41 Upper QD2 LEU 62 - QB ALA 115 4.61 9 0.14 0.52 + ++ ++++ + * # peak 1678 # SUP 1.88 Upper QD2 LEU 89 - QB ALA 115 3.02 17 0.18 0.36 ++++ +++++++ ++++ +* # peak 1680 # SUP 2.14 Upper QB ALA 63 - HA ARG+ 66 4.44 20 0.49 0.77 ++++++*+++++++++++++ # peak 1696 # SUP 0.02 HA GLU- 113 - QB ALA 117 # SUP 0.02 QB ALA 63 - HA GLU- 113 # SUP 0.02 HD3 PRO 58 - QB ALA 63 # SUP 0.02 Upper HD2 PRO 75 - QG2 VAL 77 5.15 7 0.08 0.16 + ++ + * ++ # peak 1735 # SUP 5.91 QG2 VAL 77 - HB3 SER 79 # SUP 3.38 Upper HN ARG+ 74 - QG2 VAL 77 4.94 12 0.12 0.33 + + + +++ * +++++ # peak 1739 # SUP 2.30 Upper HA LEU 73 - QD2 LEU 73 3.51 12 0.12 0.30 +++ + + +++*++ + # peak 1783 # SUP 8.69 Upper HN GLN 101 - QB ALA 102 4.19 20 0.19 0.24 +++++++++++++++*++++ # peak 1793 # SUP 4.96 Upper HA GLN 59 - HB3 LEU 62 4.48 9 0.09 0.18 + +++ +++ * + # peak 1873 # SUP 4.37 Upper HA ALA 43 - HB2 LEU 45 4.14 20 0.21 0.43 ++++*+++++++++++++++ # peak 1875 # SUP 3.76 Upper HB3 LEU 73 - HG3 MET 83 5.28 11 0.12 0.35 +++ + ++ ++ + +* # peak 1898 # SUP 10.00 Upper HG LEU 73 - QE MET 83 4.27 11 0.12 0.36 + + + + +++ +* + + # peak 1912 # SUP 2.87 HG LEU 73 - HB2 LEU 86 # SUP 1.70 Upper QD1 LEU 73 - QD1 LEU 87 2.70 6 0.04 0.12 + + ++ + * # peak 1918 # SUP 10.00 HB3 LEU 73 - QD1 LEU 73 # SUP 10.00 QD1 LEU 73 - QD1 LEU 84 # SUP 10.00 Upper QD1 LEU 73 - HA MET 83 4.79 8 0.19 0.62 +*+ + + + + + # peak 1924 # SUP 8.01 Upper HE3 TRP 72 - QD1 LEU 73 4.18 7 0.07 0.25 + + *+ ++ + # peak 1925 # SUP 8.58 HZ3 TRP 72 - QD1 LEU 73 # SUP 7.45 Upper HA GLU- 99 - HN GLN 101 4.68 20 0.42 0.45 +++++*++++++++++++++ # peak 2032 # SUP 6.54 Upper HA GLU- 99 - QD1 ILE 100 4.75 9 0.08 0.14 + + + *+++++ # peak 2034 # SUP 6.03 HA GLU- 99 - QG2 ILE 100 # SUP 5.84 Upper HB3 GLU- 53 - QG2 THR 56 4.63 15 0.14 0.23 + ++++ ++++++ + *++ # peak 2081 # SUP 7.64 Upper HB THR 56 - HG2 GLU- 60 4.41 19 0.23 0.43 ++++++++++ ++*++++++ # peak 2104 # SUP 2.00 Upper HA GLU- 54 - QB ALA 55 4.83 19 0.11 0.13 ++++++ +++++*+++++++ # peak 2113 # SUP 5.22 Upper QD TYR 52 - HD3 PRO 58 4.96 18 0.21 0.43 +++*+++++++++++ +++ # peak 2161 # SUP 2.00 Upper HG2 GLN 59 - HN GLU- 60 4.50 18 0.31 0.39 +++ +++++*+++++++++ # peak 2224 # SUP 6.65 Upper HB3 GLU- 60 - QB ALA 63 3.81 9 0.14 0.42 + ++ + + + + * + # peak 2234 # SUP 4.00 Upper HB3 GLU- 60 - HN ALA 61 3.74 20 0.41 0.50 +++++++++*++++++++++ # peak 2252 # SUP 5.33 Upper HG LEU 62 - HN ALA 63 5.13 16 0.22 0.34 +*++++ +++ ++++++ + # peak 2299 # SUP 7.15 Upper HA ALA 61 - HB2 GLN 64 4.38 11 0.14 0.34 + +++++ * + + ++ # peak 2330 # SUP 3.98 Upper HA ALA 61 - HB3 GLN 64 4.00 7 0.08 0.32 ++ *++ + + # peak 2332 # SUP 4.37 HB2 GLU- 60 - HA ALA 61 # SUP 4.27 HB THR 56 - HB2 GLU- 60 # SUP 4.02 Upper HB2 GLN 64 - HG3 GLN 64 2.86 10 0.09 0.19 + ++++*++ + + # peak 2334 # SUP 5.88 Upper QG ARG+ 66 - HG2 GLU- 67 4.84 10 0.09 0.20 + + ++ + ++* ++ # peak 2456 # SUP 6.33 Upper QG ARG+ 66 - HG3 GLU- 67 5.23 20 0.24 0.30 +++++++++++++++++*++ # peak 2459 # SUP 5.96 Upper QB GLU- 67 - QD2 LEU 68 4.24 8 0.07 0.24 ++ +++ + + * # peak 2463 # SUP 7.16 HB3 GLN 64 - HG LEU 65 # SUP 6.33 Upper HA GLU- 67 - HN GLN 71 4.54 12 0.13 0.27 ++++++ ++ +++* # peak 2481 # SUP 4.16 Upper HG3 GLN 64 - QD1 LEU 68 5.00 10 0.10 0.28 + + + + * +++ + + # peak 2499 # SUP 2.39 QD1 LEU 68 - HB3 CYS 69 # SUP 4.11 Upper QB ALA 43 - QD2 LEU 68 3.54 14 0.12 0.22 + + ++ ++ +++*++++ # peak 2504 # SUP 0.75 QG ARG+ 66 - QD2 LEU 68 # SUP 3.95 Upper HB3 PHE 47 - QD2 LEU 68 4.67 9 0.08 0.19 + + +++ * + + + # peak 2508 # SUP 6.89 Upper HN PHE 50 - QD1 LEU 68 4.63 16 0.15 0.23 ++++ + ++*+++ +++ ++ # peak 2509 # SUP 2.46 Upper HN GLN 64 - QD1 LEU 68 5.50 6 0.09 0.35 +++ +* + # peak 2513 # SUP 2.57 Upper QD1 LEU 68 - HN CYS 69 4.24 14 0.12 0.19 ++ + +++ + + *+++++ # peak 2515 # SUP 6.29 Upper QD PHE 47 - HB3 CYS 69 5.30 7 0.08 0.19 + + + +++* # peak 2542 # SUP 5.42 Upper HA CYS 69 - HB3 LEU 73 4.22 18 0.23 0.34 + ++++ ++++++++++*++ # peak 2555 # SUP 8.77 Upper HB2 CYS 69 - HB3 LEU 73 4.55 12 0.14 0.36 ++++ *+ + + + +++ # peak 2564 # SUP 2.88 Upper HD2 ARG+ 70 - HD2 PRO 75 4.80 20 0.25 0.47 ++++++++++++++*+++++ # peak 2592 # SUP 2.24 HD2 ARG+ 70 - HA GLN 71 # SUP 4.36 Upper HN ARG+ 66 - HD3 ARG+ 70 5.50 8 0.10 0.21 + +* + ++ ++ # peak 2598 # SUP 2.27 Upper HN ARG+ 66 - HD2 ARG+ 70 5.50 11 0.14 0.27 + ++ ++ + +*+++ # peak 2600 # SUP 2.28 Upper HB3 ARG+ 74 - HD3 PRO 75 3.89 12 0.15 0.46 + ++++++* ++ ++ # peak 2677 # SUP 7.50 HD3 PRO 75 - HG LEU 84 # SUP 0.97 Upper HN LEU 73 - HD3 PRO 75 5.28 15 0.17 0.43 + + ++ ++ +++++*+ ++ # peak 2703 # SUP 3.12 Upper QB GLU- 99 - QD1 ILE 100 3.39 15 0.17 0.31 ++ +++++++ +*++ ++ # peak 2725 # SUP 5.68 QD1 ILE 100 - HB2 GLN 101 # SUP 6.00 Upper HB2 PRO 97 - QD1 ILE 100 4.69 16 0.17 0.24 + ++*+ ++++++ +++++ # peak 2727 # SUP 4.01 Upper QG1 VAL 77 - HN ARG+ 78 4.12 17 0.12 0.15 + ++++++ ++*+++++++ # peak 2764 # SUP 9.13 Upper QD LYS+ 80 - QD1 LEU 84 5.18 7 0.08 0.47 + ++ * + ++ # peak 2853 # SUP 3.10 Upper QD2 LEU 73 - QB LEU 84 4.27 13 0.31 0.70 +++ +++*+ + +++ + # peak 2938 # SUP 8.63 Upper QD1 LEU 73 - QB LEU 84 4.57 6 0.07 0.32 * + + ++ + # peak 2939 # SUP 7.37 HB3 LEU 73 - QB LEU 84 # SUP 8.60 Upper HB3 LEU 73 - HG2 MET 83 4.98 18 0.30 0.56 ++++*+++ ++++++ ++++ # peak 2961 # SUP 8.00 Upper QD1 LEU 73 - HG LEU 84 4.07 9 0.12 0.40 + + +++ *+ ++ # peak 2993 # SUP 4.01 HB3 LEU 73 - HG LEU 84 # SUP 5.90 Upper HD2 PRO 75 - QD1 LEU 84 4.08 20 0.42 0.55 ++++++++++++++++*+++ # peak 3006 # SUP 3.62 Upper HA PRO 75 - QD1 LEU 84 4.13 12 0.13 0.32 ++ ++++ ++ *++ + # peak 3007 # SUP 5.01 Upper QB LEU 84 - HN LEU 86 4.04 20 0.34 0.41 ++++*+++++++++++++++ # peak 3009 # SUP 5.71 Upper QB LEU 84 - HN LEU 87 4.53 18 0.23 0.37 +++++*++++ ++ ++++++ # peak 3011 # SUP 6.37 Upper QD1 LEU 84 - HG2 GLU- 85 4.50 17 0.28 0.50 ++ ++++++++++++*++ # peak 3029 # SUP 3.56 HG2 GLU- 85 - QD1 LEU 87 # SUP 2.31 HG2 GLU- 81 - QD1 LEU 84 # SUP 1.72 Upper HG3 GLU- 85 - QD1 LEU 86 4.22 18 0.18 0.28 ++++++++++++++ *++ + # peak 3057 # SUP 3.97 Upper HN LEU 86 - HG LEU 86 3.68 9 0.14 0.44 + +* + + ++ ++ # peak 3075 # SUP 7.72 Upper HG LEU 86 - HN LEU 87 4.66 9 0.17 0.42 + ++ + + ++ +* # peak 3076 # SUP 8.51 Upper HN ARG+ 103 - QD2 LEU 122 4.25 8 0.12 0.46 + + ++++ * + # peak 3078 # SUP 4.73 HZ2 TRP 72 - QD2 LEU 86 # SUP 2.94 Upper QD2 LEU 122 - HN ARG+ 124 3.64 8 0.14 0.80 + + ++++ * + # peak 3079 # SUP 3.43 Upper HZ2 TRP 72 - QD1 LEU 86 4.85 20 0.29 0.43 ++*+++++++++++++++++ # peak 3081 # SUP 4.65 Upper QD1 LEU 73 - QD1 LEU 87 3.06 6 0.05 0.18 + + ++ + * # peak 3115 # SUP 10.00 Upper QB LEU 84 - HA VAL 88 4.63 8 0.09 0.17 + * + + ++ + + # peak 3138 # SUP 3.17 HA VAL 88 - HG LEU 89 # SUP 4.91 Upper QG ARG+ 66 - QG2 VAL 88 3.68 19 0.29 0.40 ++++*++++++++++++ ++ # peak 3144 # SUP 4.75 Upper QB ARG+ 66 - QG1 VAL 88 3.34 18 0.25 0.46 ++++++++++++ ++++ +* # peak 3147 # SUP 5.48 Upper QG2 VAL 88 - HG2 PRO 112 3.70 20 0.35 0.44 ++++++++++*+++++++++ # peak 3149 # SUP 4.13 Upper QD PHE 47 - QG2 VAL 88 4.35 19 0.18 0.28 +++++++++++++++++* + # peak 3165 # SUP 1.90 Upper QD1 LEU 65 - HA GLN 91 4.78 7 0.08 0.26 + + * + ++ + # peak 3219 # SUP 5.03 Upper QD PHE 50 - HA PHE 92 4.57 9 0.09 0.26 + + +++ ++ *+ # peak 3240 # SUP 0.75 Upper QD1 LEU 93 - HA GLN 105 3.96 6 0.08 0.29 + + + * + + # peak 3279 # SUP 4.08 Upper HN LEU 93 - HG LEU 93 3.89 10 0.17 0.43 +++ * ++ ++ + + # peak 3285 # SUP 9.20 Upper QD2 LEU 93 - HN GLN 105 5.02 9 0.08 0.20 + + +++* + + + # peak 3295 # SUP 3.13 Upper QD1 LEU 93 - HN GLY 94 4.83 11 0.10 0.18 *+++++ + ++++ # peak 3298 # SUP 7.25 Upper HN LEU 93 - HA1 GLY 94 5.12 13 0.11 0.20 +*+ + ++ ++ + + +++ # peak 3309 # SUP 5.98 Upper QD2 LEU 96 - HN VAL 119 5.49 14 0.17 0.36 + +++ + ++++ +*+++ # peak 3351 # SUP 3.87 Upper HB2 PRO 97 - HB ILE 100 4.28 14 0.12 0.23 + ++ + ++++ * +++++ # peak 3393 # SUP 7.10 Upper HB2 PRO 97 - QD1 ILE 100 4.36 16 0.20 0.27 + ++++ ++++++ *++++ # peak 3396 # SUP 4.01 HB2 PRO 97 - QG2 ILE 100 # SUP 7.68 Upper HB3 LEU 96 - HA PRO 98 4.91 20 0.52 0.58 ++++++++++++++++++*+ # peak 3449 # SUP 1.15 HA PRO 98 - QG2 ILE 100 # SUP 5.90 Upper QD1 LEU 96 - HG12 ILE 100 4.83 11 0.11 0.22 +++ ++ +*+ +++ # peak 3468 # SUP 10.00 Upper QD1 LEU 96 - HG13 ILE 100 5.42 9 0.10 0.22 + ++ + +++*+ # peak 3470 # SUP 9.59 Upper QD TYR 52 - QD1 ILE 100 4.46 16 0.29 0.48 + ++++ +++++* +++++ # peak 3486 # SUP 1.22 Upper HN LEU 96 - HA GLN 101 5.50 11 0.10 0.18 * ++ + ++++++ + # peak 3521 # SUP 8.93 Upper HN ILE 100 - HB2 GLN 101 4.26 10 0.11 0.22 +*+ ++ + ++ ++ # peak 3532 # SUP 7.42 HB2 GLN 101 - HN ARG+ 103 # SUP 5.23 Upper HA ARG+ 103 - QQG VAL 104 4.07 20 0.41 0.47 +++++++++++++++++*++ # peak 3578 # SUP 5.99 Upper QA GLY 121 - HB3 LEU 122 5.50 6 0.10 0.16 * + + + + + # peak 3608 # SUP 4.73 Upper QQG VAL 104 - QG ARG+ 108 4.04 11 0.10 0.25 +*++ ++ + ++ ++ # peak 3629 # SUP 5.65 Upper HG2 ARG+ 70 - HB3 LEU 73 3.83 20 0.41 0.57 ++++++++*+++++++++++ # peak 3646 # SUP 5.32 QQG VAL 104 - HB2 ARG+ 108 # SUP 4.03 HB2 ARG+ 108 - QD2 LEU 118 # SUP 2.87 Upper HA PRO 109 - HA2 GLY 110 4.36 20 0.15 0.16 +++++*++++++++++++++ # peak 3711 # SUP 5.78 Upper HA2 GLY 110 - HB3 SER 111 4.06 17 0.17 0.29 ++++++ ++++++ ++*+ + # peak 3722 # SUP 4.11 Upper QD1 LEU 62 - HG2 PRO 112 5.14 17 0.25 0.45 ++++*+++++ +++++ ++ # peak 3750 # SUP 6.64 Upper QD1 LEU 89 - HD2 PRO 112 4.91 12 0.25 0.60 ++ + +++++* + + + # peak 3775 # SUP 3.35 QD2 LEU 93 - HD2 PRO 112 # SUP 0.72 Upper HG3 GLU- 113 - HN GLU- 114 4.60 18 0.18 0.57 +++++++ ++*+ +++++++ # peak 3819 # SUP 6.73 Upper HG2 GLU- 113 - QB ALA 116 5.10 15 0.13 0.25 +++++++ ++ + ++* ++ # peak 3838 # SUP 2.25 Upper HN GLY 110 - HG3 GLU- 114 4.91 18 0.20 0.36 ++++++++++ ++++ +++* # peak 3866 # SUP 5.12 HN GLU- 113 - HG3 GLU- 114 # SUP 7.15 Upper HA GLU- 114 - HN ALA 116 3.77 20 0.22 0.34 +++++++*++++++++++++ # peak 3874 # SUP 6.16 Upper HN GLU- 113 - HA GLU- 114 4.58 20 0.48 0.76 ++++++++++*+++++++++ # peak 3875 # SUP 6.47 Upper QG GLN 107 - QD2 LEU 118 3.88 10 0.14 0.34 ++ ++++ ++* + # peak 3934 # SUP 4.99 Upper HG LEU 96 - HA VAL 119 4.13 17 0.19 0.50 ++ +++++++ +++++*+ + # peak 3944 # SUP 2.96 HB3 ARG+ 103 - HA VAL 119 # SUP 0.02 Upper HG LEU 96 - QG1 VAL 119 3.58 10 0.15 0.45 + * ++ + +++ ++ # peak 3952 # SUP 2.96 QG1 VAL 119 - HB2 LEU 122 # SUP 3.56 Upper HG12 ILE 100 - QG1 VAL 119 4.08 13 0.14 0.32 +++ ++++++ + +*+ # peak 3953 # SUP 1.62 QG1 VAL 119 - HB3 LEU 122 # SUP 3.07 Upper HG LEU 122 - HN ARG+ 123 4.38 6 0.10 0.50 + + + + * + # peak 3989 # SUP 8.38 Upper QD1 ILE 100 - QB ARG+ 123 3.50 9 0.10 0.29 * +++ ++ + ++ # peak 4039 # SUP 2.80 QD2 LEU 122 - QB ARG+ 123 # SUP 5.26 Upper QD2 LEU 96 - HB3 GLN 101 5.50 6 0.12 0.42 + * + + ++ # peak 4064 # SUP 9.09 Upper HG3 GLN 101 - QB ALA 102 4.69 20 0.30 0.44 +++*++++++++++++++++ # peak 4091 # SUP 6.06 Upper HN LEU 96 - HG3 GLN 101 5.49 20 0.27 0.35 ++++*+++++++++++++++ # peak 4101 # SUP 8.64 Upper HG3 GLN 101 - HN ARG+ 103 5.27 16 0.14 0.21 + ++++++++++++*+ + # peak 4102 # SUP 5.91 HN ILE 100 - HG3 GLN 101 # SUP 7.37 Upper HN GLN 101 - HG3 GLN 101 4.25 20 0.25 0.26 ++++++*+++++++++++++ # peak 4105 # SUP 10.00 Upper HN GLN 101 - HG2 GLN 101 3.98 20 0.24 0.28 +*++++++++++++++++++ # peak 4109 # SUP 9.99 Upper QD TYR 52 - HB THR 56 4.56 6 0.06 0.23 + *+ ++ + # peak 44 # SUP 5.57 QD TYR 52 - HA THR 56 # SUP 4.72 Upper QE TYR 52 - HB THR 56 4.65 19 0.19 0.26 ++++++++++++*+++ +++ # peak 47 # SUP 5.52 QE TYR 52 - HA THR 56 # SUP 4.53 QE TYR 52 - HA ALA 55 # SUP 2.50 Upper HN ARG+ 44 - HD1 TRP 72 5.15 14 0.13 0.20 ++ *+ + +++++ ++ ++ # peak 54 # SUP 3.25 Upper QE TYR 52 - HN ILE 100 5.15 20 0.28 0.45 +++++++++++++*++++++ # peak 56 # SUP 2.13 Upper QE PHE 50 - HN LEU 68 5.50 15 0.18 0.42 +*+ ++++++++++++ # peak 77 # SUP 0.75 Upper QD PHE 50 - HN GLN 64 5.50 7 0.09 0.42 +++ + *++ # peak 80 # SUP 3.37 QD PHE 50 - HE1 HIS 51 # SUP 2.64 Upper HZ PHE 47 - HN CYS 69 5.50 8 0.07 0.19 + * +++ + + + # peak 86 # SUP 2.96 Upper QD PHE 47 - HN ARG+ 70 5.50 18 0.20 0.30 + ++++ ++++++++++*++ # peak 97 # SUP 3.62 Upper HZ2 TRP 72 - HA LEU 87 5.50 14 0.15 0.29 +++ ++++++ + *++ + # peak 121 # SUP 4.40 Upper HZ2 TRP 72 - HB3 LEU 86 4.87 14 0.14 0.24 ++++ + ++*+++ +++ # peak 191 # SUP 5.42 HZ2 TRP 72 - HB3 LEU 73 # SUP 8.07 Upper HE3 TRP 72 - HB3 LEU 73 5.12 15 0.20 0.30 + *+ + ++++++ +++ ++ # peak 208 # SUP 7.98 QD2 LEU 68 - HE3 TRP 72 # SUP 1.59 Upper HB2 TRP 72 - HZ3 TRP 72 4.98 6 0.06 0.14 + +++ * + # peak 212 # SUP 5.57 Upper HB3 TRP 72 - HZ3 TRP 72 5.12 20 0.30 0.40 ++++++++++++++++*+++ # peak 214 # SUP 5.87 Upper QD TYR 52 - QB ALA 95 4.70 15 0.19 0.34 + ++++ *+++++ +++ + # peak 246 # SUP 5.28 Upper QD TYR 52 - QG2 VAL 119 4.69 7 0.08 0.31 ++ + + + * + # peak 250 # SUP 0.75 Angle PSI GLN 59 314.00 334.00 10 4.35 7.62 ++ ++ + ++ +* + Angle PHI GLN 64 282.00 302.00 9 4.70 8.70 + +* ++ + + + + Angle PSI VAL 77 331.00 355.00 9 4.78 7.55 + + +* + ++ ++ Angle PSI SER 79 155.00 175.00 16 7.11 11.16 +++++ +++++*+ + ++ + Angle PHI LYS+ 80 291.00 311.00 13 5.73 9.90 ++++++++* + ++ + Angle PSI LYS+ 80 312.00 332.00 6 3.95 11.00 * ++ + ++ Angle PSI GLU- 81 310.00 330.00 18 10.99 16.50 +++++++*++++++ +++ + Angle PHI MET 83 285.00 305.00 20 11.32 16.03 ++++++++++++++++++*+ Angle PHI LEU 84 287.00 307.00 14 5.36 8.63 +*+ ++++++++ ++ + Angle PHI GLU- 85 285.00 305.00 20 8.69 12.06 *+++++++++++++++++++ Angle PSI GLU- 85 306.00 326.00 8 5.20 10.63 ++ +++ + + * Angle PSI LEU 86 309.00 329.00 15 5.54 7.83 ++ +++ +++ ++ +++* + Angle PHI LEU 87 283.00 303.00 20 10.50 14.38 ++++++++++*+++++++++ Angle PHI VAL 88 282.00 302.00 20 10.62 15.28 +++++++++++++++*++++ Angle PHI LEU 89 290.00 310.00 6 3.86 5.85 + + * + + + Angle PSI PRO 97 132.20 154.90 20 19.09 20.02 +++++++++++++++++*++ Angle PSI PRO 98 314.00 332.00 19 7.57 9.65 + +++++++++*++++++++ Angle PHI GLU- 99 284.00 304.00 10 5.39 7.88 + + ++*+ ++ + + Angle PHI ILE 100 287.00 307.00 16 8.99 13.24 + +++* ++++++ +++++ Angle PSI ALA 116 310.00 330.00 9 4.96 7.61 ++ *+ + + + + + Angle PSI LEU 118 312.00 332.00 10 4.69 9.28 ++ ++ +++++ * 174 violated distance constraints. 21 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.30 +/- 0.06 A (0.20..0.44 A) Average heavy atom RMSD to mean : 0.78 +/- 0.05 A (0.67..0.85 A)