Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 16.40 137 37.2 0.79 3 15.1 0.25 17 266.6 21.70 2 17.16 137 38.3 0.78 6 15.8 0.43 18 266.2 20.53 3 17.48 151 40.9 0.82 3 16.2 0.25 17 259.5 22.22 4 17.50 142 40.7 0.92 7 16.1 0.26 17 231.7 22.16 5 17.59 137 39.0 0.85 11 17.3 0.27 17 232.4 21.58 6 18.33 144 39.9 0.78 10 16.0 0.33 17 270.9 21.78 7 18.38 146 41.8 0.86 7 15.8 0.47 16 246.5 20.24 8 18.58 130 39.7 0.75 15 17.0 0.46 18 273.0 21.16 9 19.16 138 40.9 0.82 10 17.6 0.46 20 272.7 21.02 10 19.51 138 40.6 0.80 6 17.2 0.46 22 287.3 20.49 11 19.57 157 41.8 0.84 8 17.9 0.47 23 297.8 20.65 12 19.65 137 40.5 0.85 12 18.1 0.46 19 277.1 21.04 13 19.66 133 41.2 0.83 10 18.8 0.46 18 264.6 20.32 14 19.69 147 43.2 0.87 8 16.4 0.34 19 262.5 22.50 15 19.90 143 41.7 0.90 13 18.8 0.48 15 259.0 19.81 16 19.94 128 40.3 0.75 8 17.9 0.47 19 276.8 20.72 17 20.50 151 44.3 0.77 11 18.2 0.32 19 245.5 21.99 18 20.55 150 42.3 0.79 13 19.7 0.48 20 288.4 20.38 19 20.71 145 41.0 0.88 14 19.8 0.46 19 285.8 20.58 20 20.84 152 42.8 0.79 16 18.9 0.46 20 287.3 20.72 Ave 19.06 142 40.9 0.82 10 17.4 0.40 19 267.6 21.08 +/- 1.27 8 1.6 0.05 4 1.3 0.09 2 17.8 0.75 Min 16.40 128 37.2 0.75 3 15.1 0.25 15 231.7 19.81 Max 20.84 157 44.3 0.92 16 19.8 0.48 23 297.8 22.50 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 3.91 16 0.14 0.19 + +++ +*++ ++++++++ # peak 178 # SUP 3.98 Upper HN ILE 100 - HG12 ILE 100 3.70 20 0.55 0.62 ++++++++++++++++*+++ # peak 237 # SUP 8.58 Upper HD2 ARG+ 70 - HN GLN 71 5.30 13 0.12 0.21 ++ + +++ +++* ++ + # peak 274 # SUP 6.25 Upper HG2 ARG+ 70 - HN GLN 71 4.76 19 0.26 0.33 +++ +++++++*++++++++ # peak 285 # SUP 6.77 Upper HB3 SER 79 - HN GLU- 81 4.79 7 0.07 0.23 ++++ ++* # peak 346 # SUP 3.91 Upper HN LEU 87 - HA VAL 88 4.65 20 0.22 0.26 ++++++++++++++*+++++ # peak 376 # SUP 6.02 Upper HA GLN 82 - HN GLU- 85 4.41 8 0.09 0.28 +++ + * + ++ # peak 385 # SUP 3.16 Upper QE PHE 47 - HN GLU- 90 5.44 8 0.09 0.30 ++ * ++ + ++ # peak 402 # SUP 1.64 Upper HN PHE 92 - HA LEU 93 5.11 20 0.27 0.32 ++*+++++++++++++++++ # peak 428 # SUP 5.82 Upper HN LEU 96 - HN GLN 101 5.28 20 0.36 0.45 +++++*++++++++++++++ # peak 468 # SUP 8.00 Upper HA PRO 98 - HN GLN 101 4.17 13 0.10 0.17 + +++++++ ++ *++ # peak 469 # SUP 8.09 Upper HA GLN 101 - HE22 GLN 101 5.50 13 0.13 0.19 + +++++++ ++ *++ # peak 477 # SUP 6.70 Upper HN GLN 101 - HE22 GLN 101 5.50 7 0.08 0.12 + ++++ + * # peak 482 # SUP 9.24 Upper HN GLN 105 - HE22 GLN 107 5.50 6 0.06 0.18 + + + ++* # peak 512 # SUP 3.35 Upper QB ALA 102 - HN VAL 104 4.46 20 0.42 0.47 ++++++++++++++++*+++ # peak 727 # SUP 4.93 Upper HB THR 56 - HN GLY 57 3.59 20 0.33 0.36 +++++++++++*++++++++ # peak 819 # SUP 3.91 Upper HN GLY 57 - HB3 GLU- 60 5.08 8 0.12 0.36 +++ + + *++ # peak 822 # SUP 4.68 Upper HN GLY 57 - HG3 GLU- 60 5.50 17 0.17 0.27 + +++*+++++++++ +++ # peak 824 # SUP 4.67 Upper HN GLU- 60 - HG2 GLU- 60 4.15 18 0.27 0.32 +++++*+++++++++ +++ # peak 860 # SUP 6.14 Upper HN LEU 62 - HG LEU 62 3.72 9 0.18 0.49 + + ++ +++* + # peak 884 # SUP 8.04 Upper HB3 GLU- 60 - HE22 GLN 64 5.24 17 0.19 0.32 * +++++++++++++ +++ # peak 925 # SUP 2.88 Upper HB3 TRP 72 - HN ARG+ 74 5.08 20 0.30 0.40 ++*+++++++++++++++++ # peak 993 # SUP 5.23 Upper QG2 VAL 77 - HN SER 79 5.07 20 0.28 0.37 +++++++++++++++*++++ # peak 1036 # SUP 6.50 Upper HB2 LYS+ 80 - HN GLU- 81 3.68 6 0.07 0.13 ++* + + + # peak 1049 # SUP 9.58 Upper HG3 GLU- 81 - HN GLU- 85 3.81 20 0.20 0.65 +++++++++*++++++++++ # peak 1083 # SUP 1.64 Upper HB2 GLU- 81 - HN GLU- 85 3.98 12 0.16 0.41 ++ +++ *+++++ + # peak 1086 # SUP 1.67 Upper HB2 MET 83 - HN LEU 86 4.38 20 0.32 0.46 ++++++++++++++++*+++ # peak 1093 # SUP 3.92 Upper HG LEU 87 - HN VAL 88 4.46 18 0.40 0.50 ++++++++++++++++* + # peak 1118 # SUP 8.24 Upper HG12 ILE 100 - HN GLN 101 4.44 20 0.54 0.62 +++++*++++++++++++++ # peak 1137 # SUP 9.38 Upper HN GLU- 90 - QD1 LEU 93 5.12 16 0.16 0.23 +* +++ ++++ +++++++ # peak 1148 # SUP 1.27 Upper QD2 LEU 65 - HN GLN 91 5.50 10 0.15 0.42 + +++++ +* ++ # peak 1153 # SUP 4.90 Upper QG2 VAL 88 - HN GLN 91 4.65 20 0.31 0.46 ++++++++++++*+++++++ # peak 1160 # SUP 2.25 Upper HB2 LEU 89 - HN LEU 93 5.50 7 0.08 0.27 +* ++++ + # peak 1175 # SUP 0.02 Upper HB3 GLN 101 - HN ALA 102 4.06 13 0.12 0.20 + ++++++* ++ +++ # peak 1214 # SUP 7.53 Upper HN GLY 110 - HG3 GLU- 114 5.41 20 0.23 0.27 +++++++++++++*++++++ # peak 1253 # SUP 4.81 Upper HG2 PRO 58 - HN ALA 117 5.20 17 0.15 0.29 ++++++++++ +* +++++ # peak 1291 # SUP 1.26 Upper QG GLN 107 - HN VAL 119 5.06 10 0.09 0.21 + + + + ++* + + + # peak 1308 # SUP 1.87 Upper HB2 LEU 118 - HN VAL 119 4.00 9 0.09 0.15 ++++ +* + ++ # peak 1310 # SUP 6.41 Upper HB VAL 119 - HN GLY 121 5.25 11 0.12 0.26 + *+++ + +++++ # peak 1317 # SUP 4.23 Upper HA GLU- 67 - HG2 GLU- 67 3.56 12 0.12 0.19 + + +++ +++ +*++ # peak 190 # SUP 4.92 Upper HA ARG+ 70 - HD2 ARG+ 70 3.99 19 0.31 0.42 ++*++++++++++ ++++++ # peak 214 # SUP 5.89 Upper HA LYS+ 80 - QD LYS+ 80 3.97 10 0.09 0.21 ++ +++ +++ +* # peak 284 # SUP 7.98 Upper HA GLU- 85 - HG3 GLU- 85 3.51 20 0.20 0.27 +++++++++++++*++++++ # peak 325 # SUP 3.85 Upper HA GLU- 85 - HG2 GLU- 85 3.53 20 0.21 0.26 ++++*+++++++++++++++ # peak 326 # SUP 3.60 Upper HA GLU- 114 - HG3 GLU- 114 3.47 20 0.38 0.44 ++++++++++++++*+++++ # peak 502 # SUP 4.80 Upper HA LEU 118 - QD2 LEU 118 3.22 20 0.25 0.37 ++++++++++++++*+++++ # peak 530 # SUP 5.58 Upper HA LEU 122 - HG LEU 122 3.42 20 0.22 0.28 ++++++++++++++*+++++ # peak 563 # SUP 6.73 Upper HA THR 56 - QG2 THR 56 3.05 15 0.10 0.11 +++++ ++++++*+ ++ # peak 704 # SUP 3.63 Upper HA LEU 118 - QD1 LEU 118 3.89 20 0.17 0.20 +++++++*++++++++++++ # peak 886 # SUP 5.91 Upper HA LEU 122 - QD1 LEU 122 3.71 20 0.28 0.36 ++*+++++++++++++++++ # peak 933 # SUP 5.55 Upper HA GLU- 60 - HG3 GLU- 60 3.56 18 0.12 0.18 +*+++++++++++++ +++ # peak 1324 # SUP 3.08 Upper QB ALA 43 - HG LEU 68 4.13 10 0.10 0.25 +++ +* + ++ ++ # peak 1528 # SUP 0.75 Upper HA GLN 59 - QB ALA 61 4.74 10 0.12 0.23 ++ ++ *++ +++ # peak 1604 # SUP 5.69 Upper HB2 GLU- 60 - QB ALA 61 3.84 19 0.14 0.24 +++++++++ ++++++*+++ # peak 1607 # SUP 3.88 Upper QG2 ILE 100 - HB2 GLN 101 3.76 13 0.27 0.50 + +++++++ *+ +++ # peak 1612 # SUP 6.08 Upper QD1 LEU 73 - QE MET 83 3.34 14 0.21 0.38 ++++ + ++++ +* +++ # peak 1635 # SUP 8.26 Upper QE MET 83 - QD1 LEU 84 2.76 15 0.18 0.38 +++* ++ +++ +++ +++ # peak 1636 # SUP 7.43 Upper HA LYS+ 80 - QE MET 83 3.22 10 0.10 0.23 +++ + +++ ++* # peak 1639 # SUP 6.95 Upper HN GLU- 81 - QE MET 83 5.05 19 0.28 0.50 +++++++*++++++ +++++ # peak 1649 # SUP 5.56 Upper QB ALA 63 - HN LEU 65 4.30 20 0.26 0.40 +++*++++++++++++++++ # peak 1698 # SUP 5.97 Upper HA1 GLY 94 - QB ALA 95 4.69 20 0.25 0.30 ++++++++++++*+++++++ # peak 1715 # SUP 4.46 Upper HA PHE 50 - QB ALA 95 4.58 20 0.20 0.28 ++++++++++++++++*+++ # peak 1717 # SUP 5.82 Upper QB GLU- 76 - QG2 VAL 77 3.87 8 0.10 0.17 + ++ + ++ * + # peak 1731 # SUP 5.68 Upper HN ARG+ 74 - QG2 VAL 77 5.08 17 0.17 0.27 ++++++ ++++ +++ +*++ # peak 1739 # SUP 2.30 Upper QD2 LEU 96 - HB2 GLN 101 4.48 13 0.28 0.48 + ++++*++ ++ +++ # peak 1747 # SUP 10.00 Upper HA LEU 73 - QD2 LEU 73 3.60 6 0.09 0.22 + + ++ * + # peak 1783 # SUP 8.68 Upper HN GLN 101 - QB ALA 102 4.31 15 0.12 0.18 * ++++++ ++ ++ ++++ # peak 1793 # SUP 4.80 Upper HA GLN 59 - HB3 LEU 62 4.31 12 0.12 0.24 +++ * ++++++ ++ # peak 1873 # SUP 4.56 Upper HA GLU- 99 - HN GLN 101 4.81 20 0.48 0.57 ++++++++++++++*+++++ # peak 2032 # SUP 6.57 Upper HB2 HIS 51 - QG GLU- 53 4.89 20 0.23 0.33 ++++++++++*+++++++++ # peak 2048 # SUP 2.89 Upper QG GLU- 53 - HA GLU- 54 5.24 20 0.30 0.36 +++++++++++++++*++++ # peak 2085 # SUP 6.61 Upper QD TYR 52 - HD3 PRO 58 5.09 19 0.16 0.29 ++++++* ++++++++++++ # peak 2161 # SUP 2.00 Upper QG GLU- 99 - HG12 ILE 100 3.95 10 0.17 0.37 ++++* ++ +++ # peak 2230 # SUP 6.09 Upper HB3 GLU- 60 - QB ALA 63 4.29 10 0.09 0.19 + ++ + ++++ * + # peak 2234 # SUP 4.00 Upper HN GLU- 60 - HG3 GLU- 60 4.36 18 0.21 0.26 +++++++++++++++ *++ # peak 2239 # SUP 5.19 Upper HG2 GLU- 60 - HN LEU 62 5.50 7 0.13 0.57 ++ ++ +*+ # peak 2244 # SUP 5.15 Upper HN GLU- 60 - HA ALA 61 4.87 20 0.31 0.43 +++++++++++++++*++++ # peak 2256 # SUP 4.77 Upper QD1 LEU 62 - HB3 PRO 112 3.92 6 0.07 0.28 +* ++++ # peak 2274 # SUP 6.63 Upper QB ALA 61 - HG LEU 62 4.82 9 0.11 0.28 + + ++ ++++ * # peak 2282 # SUP 5.53 Upper HG LEU 62 - HN ALA 63 5.27 8 0.07 0.19 + + *+ + ++ + # peak 2299 # SUP 7.15 Upper QD2 LEU 62 - HN ALA 116 4.64 12 0.13 0.31 + ++ *++ ++ ++ ++ # peak 2314 # SUP 5.57 Upper HA ALA 61 - HB2 GLN 64 4.50 12 0.12 0.32 + * +++++ +++++ # peak 2330 # SUP 3.94 Upper HB3 GLN 64 - HG3 GLN 64 2.93 6 0.06 0.11 + + + * + + # peak 2335 # SUP 7.00 Upper HB3 GLN 64 - HN LEU 65 3.86 8 0.08 0.36 *++++ + + + # peak 2348 # SUP 8.81 Upper QD2 LEU 65 - HB3 PHE 92 4.54 11 0.12 0.36 ++ + +++*+ + ++ # peak 2360 # SUP 5.85 Upper QD2 LEU 62 - QD2 LEU 65 4.09 11 0.08 0.22 +++ ++ ++ + + * + # peak 2374 # SUP 8.72 Upper HN GLN 64 - HG LEU 65 5.50 10 0.34 0.75 + +++++ *+ ++ # peak 2392 # SUP 7.43 Upper QD PHE 47 - QD1 LEU 65 4.49 6 0.08 0.25 + ++++* # peak 2398 # SUP 4.64 Upper HA ARG+ 66 - HN LEU 68 4.39 8 0.08 0.22 +++ + * + + + # peak 2446 # SUP 2.93 Upper QG ARG+ 66 - HG3 GLU- 67 5.37 7 0.07 0.35 + + + + *++ # peak 2459 # SUP 5.61 Upper QB GLU- 67 - QD2 LEU 68 4.36 14 0.18 0.37 +++* ++++ ++ ++ + + # peak 2463 # SUP 6.54 Upper HN LEU 65 - HG2 GLU- 67 5.50 10 0.11 0.28 +*+ ++ + ++ + + # peak 2478 # SUP 0.99 Upper QB ARG+ 46 - QD2 LEU 68 3.15 10 0.10 0.26 * + + ++++ + ++ # peak 2505 # SUP 2.47 Upper QD2 LEU 68 - HN CYS 69 4.55 10 0.15 0.39 +++ ++ + ++ +* # peak 2535 # SUP 6.81 Upper QD PHE 47 - HB3 CYS 69 5.44 10 0.11 0.32 + + +++++ + +* # peak 2542 # SUP 4.40 Upper HA CYS 69 - HB3 TRP 72 5.05 20 0.40 0.55 +++++*++++++++++++++ # peak 2553 # SUP 3.16 Upper QB ARG+ 70 - HB3 LEU 73 4.47 19 0.33 0.48 +++ ++++++++++++*+++ # peak 2582 # SUP 6.22 Upper HD2 ARG+ 70 - HD2 PRO 75 4.93 20 0.26 0.37 +++++++++++++++++++* # peak 2592 # SUP 2.23 Upper HG3 GLN 71 - HN TRP 72 4.79 7 0.07 0.20 + + + ++ + * # peak 2626 # SUP 6.17 Upper QB ALA 43 - HB3 TRP 72 4.46 18 0.18 0.55 ++++++++* +++ ++++++ # peak 2633 # SUP 1.20 Upper HB2 TRP 72 - HB3 LEU 73 5.07 20 0.41 0.87 +++++++++++++*++++++ # peak 2635 # SUP 10.00 Upper HB3 ARG+ 74 - HD3 PRO 75 4.00 20 0.46 0.52 +++++++++++++++*++++ # peak 2677 # SUP 7.58 Upper HD2 PRO 75 - QD1 LEU 84 4.46 19 0.30 0.51 +++++++*+++++ ++++++ # peak 2683 # SUP 2.99 Upper QB PRO 75 - HB2 LYS+ 80 3.28 13 0.14 0.30 ++++ + +++ ++ *++ # peak 2696 # SUP 2.25 Upper HN LEU 73 - HD3 PRO 75 5.42 8 0.08 0.24 + ++ +++* + # peak 2703 # SUP 3.50 Upper QB GLU- 99 - QD1 ILE 100 3.48 10 0.08 0.18 ++ +++ ++*++ # peak 2725 # SUP 5.48 Upper QD1 ILE 100 - HA VAL 119 4.77 12 0.12 0.29 + ++ +++* ++ +++ # peak 2730 # SUP 0.67 Upper QD PHE 47 - QG1 VAL 88 5.10 15 0.16 0.44 ++ ++ +++ ++++ +++* # peak 2761 # SUP 2.93 Upper HB VAL 77 - HB3 ARG+ 78 4.53 20 0.29 0.36 +++++++++++++++*++++ # peak 2776 # SUP 7.82 Upper HB2 GLU- 81 - HN GLN 82 3.90 19 0.35 0.51 +++++++++ ++++*+++++ # peak 2922 # SUP 6.61 Upper HA MET 83 - QE MET 83 3.74 15 0.18 0.36 +++++++++++ +* ++ # peak 2976 # SUP 5.63 Upper HG3 MET 83 - HN LEU 84 4.97 9 0.08 0.17 +*+ + + + +++ # peak 2980 # SUP 7.77 Upper HN GLN 82 - HG2 MET 83 5.50 7 0.09 0.26 + ++ + * + + # peak 2982 # SUP 5.19 Upper QB LEU 84 - QD1 LEU 84 2.50 10 0.09 0.15 + ++* + + ++ ++ # peak 2994 # SUP 7.74 Upper HB2 MET 83 - QB LEU 84 4.98 11 0.12 0.23 +++ + ++ + *+++ # peak 3000 # SUP 6.81 Upper QB LEU 84 - HN LEU 86 4.16 20 0.16 0.21 ++++*+++++++++++++++ # peak 3009 # SUP 6.26 Upper QB LEU 84 - HN LEU 87 4.65 20 0.25 0.30 +++*++++++++++++++++ # peak 3011 # SUP 5.42 Upper HD3 ARG+ 78 - QD1 LEU 86 4.29 19 0.18 0.26 ++ +++++++++*+++++++ # peak 3059 # SUP 0.75 Upper HD2 ARG+ 78 - QD1 LEU 86 4.28 15 0.14 0.25 + + ++ ++++ *++++++ # peak 3060 # SUP 0.75 Upper QD2 LEU 73 - HG LEU 86 4.73 8 0.12 0.43 + ++ + + *++ # peak 3066 # SUP 5.06 Upper HH2 TRP 72 - HB3 LEU 86 5.15 10 0.10 0.32 +++ + ++ + ++ * # peak 3072 # SUP 3.42 Upper HN LEU 86 - HG LEU 86 3.78 6 0.05 0.17 + + + * ++ # peak 3075 # SUP 7.56 Upper HG LEU 86 - HN LEU 87 4.79 10 0.12 0.26 ++ ++ ++ + ++* # peak 3076 # SUP 8.45 Upper QD2 LEU 122 - HN ARG+ 124 3.74 7 0.13 0.37 ++ + + +* + # peak 3079 # SUP 2.68 Upper HA LEU 86 - HN GLU- 90 4.69 8 0.09 0.19 +* ++ + + + + # peak 3087 # SUP 3.41 Upper HZ3 TRP 72 - QD2 LEU 87 4.02 8 0.10 0.53 +++ + + + +* # peak 3089 # SUP 4.68 Upper QD1 LEU 73 - QD2 LEU 87 3.36 19 0.27 0.46 +++++++++++++++*+ ++ # peak 3110 # SUP 9.74 Upper QB LEU 84 - HA VAL 88 4.75 9 0.10 0.17 +++ ++* + + + # peak 3138 # SUP 3.00 Upper QG ARG+ 66 - QG2 VAL 88 3.78 16 0.23 0.47 *+ ++++++ ++ ++++ ++ # peak 3144 # SUP 4.71 Upper QG2 VAL 88 - HG2 PRO 112 3.80 11 0.12 0.31 + ++ ++++ * ++ + # peak 3149 # SUP 3.99 Upper HA LEU 93 - QB ALA 95 4.62 20 0.32 0.42 ++++++++++*+++++++++ # peak 3274 # SUP 8.44 Upper HA LEU 89 - QD2 LEU 93 4.03 6 0.06 0.17 + * + +++ # peak 3278 # SUP 2.74 Upper QD1 LEU 93 - HA GLN 105 4.07 18 0.15 0.23 ++++++ +++++*++++++ # peak 3279 # SUP 2.25 Upper HN LEU 93 - HG LEU 93 4.00 9 0.11 0.31 + ++ +++* + + # peak 3285 # SUP 9.19 Upper QD1 LEU 96 - HB2 GLN 101 3.99 13 0.21 0.35 + ++++++* ++ +++ # peak 3323 # SUP 10.00 Upper HA LEU 96 - HB2 GLN 101 4.94 13 0.10 0.18 + +++++*+ ++ +++ # peak 3345 # SUP 4.75 Upper HD2 PRO 97 - HG12 ILE 100 4.67 10 0.09 0.25 ++ +++ +*+++ # peak 3375 # SUP 8.27 Upper HG2 PRO 97 - HG12 ILE 100 4.30 13 0.15 0.30 + + *+ ++++ + + +++ # peak 3386 # SUP 5.27 Upper HB ILE 100 - HB2 GLN 101 4.18 20 0.57 0.70 ++++++++*+++++++++++ # peak 3456 # SUP 6.93 Upper QD2 LEU 96 - QD1 ILE 100 3.66 10 0.14 0.36 +++*+ ++ +++ # peak 3472 # SUP 10.00 Upper QD TYR 52 - QD1 ILE 100 4.58 10 0.13 0.35 *++++ ++ +++ # peak 3486 # SUP 1.17 Upper QD2 LEU 96 - HG2 GLN 101 5.50 8 0.07 0.17 +*+ + + ++ + # peak 3505 # SUP 9.96 Upper QG2 ILE 100 - HB3 GLN 101 3.84 7 0.24 0.76 + ++*+ + + # peak 3512 # SUP 6.14 Upper HN ILE 100 - HB3 GLN 101 4.93 13 0.16 0.28 + *++++++ ++ +++ # peak 3529 # SUP 6.19 Upper HN ILE 100 - HB2 GLN 101 4.37 15 0.18 0.41 + +++*+ +++ + +++++ # peak 3532 # SUP 6.12 Upper HA ARG+ 103 - QQG VAL 104 4.19 20 0.34 0.41 +*++++++++++++++++++ # peak 3578 # SUP 5.95 Upper HB3 LEU 96 - HG2 GLN 101 3.62 20 0.31 0.42 ++++++++++++++*+++++ # peak 3599 # SUP 8.60 Upper QB GLN 107 - HN LEU 118 5.02 10 0.14 0.66 + +* + + + + +++ # peak 3622 # SUP 1.50 Upper QQG VAL 104 - HB3 ARG+ 108 4.08 20 0.25 0.43 +++++++++++++*++++++ # peak 3645 # SUP 3.45 Upper HG2 ARG+ 70 - HB3 LEU 73 4.44 11 0.11 0.37 + +*++ ++ + + ++ # peak 3646 # SUP 6.19 Upper HB2 PRO 109 - HN ALA 115 4.42 14 0.11 0.18 ++++*++ + + ++ +++ # peak 3704 # SUP 4.65 Upper HB2 LEU 89 - HA PRO 112 5.21 18 0.26 0.43 +++*++++++ ++ ++++++ # peak 3741 # SUP 2.31 Upper QD2 LEU 89 - HG3 PRO 112 3.59 6 0.06 0.22 + + *+ ++ # peak 3776 # SUP 4.64 Upper HG2 GLU- 113 - HN GLU- 114 4.66 8 0.10 0.32 +++ +* + + + # peak 3817 # SUP 7.17 Upper HG3 GLU- 113 - HN GLU- 114 4.73 13 0.16 0.35 +++ ++++*+++ ++ # peak 3819 # SUP 7.17 Upper HA PRO 109 - QB GLU- 114 4.56 12 0.11 0.18 *+ ++ + +++++ ++ # peak 3856 # SUP 2.75 Upper HN GLU- 113 - QB GLU- 114 4.39 8 0.07 0.17 * + ++++ ++ # peak 3861 # SUP 6.39 Upper HN GLU- 114 - HG3 GLU- 114 4.09 20 0.48 0.50 ++++++++*+++++++++++ # peak 3864 # SUP 7.06 Upper HN GLU- 114 - HG2 GLU- 114 3.77 20 0.48 0.62 *+++++++++++++++++++ # peak 3869 # SUP 6.46 Upper HN GLU- 113 - HA GLU- 114 4.98 20 0.27 0.36 ++*+++++++++++++++++ # peak 3875 # SUP 6.75 Upper HB2 LEU 118 - HN GLY 121 5.09 7 0.09 0.14 + + *++ + + # peak 3907 # SUP 1.68 Upper HE21 GLN 107 - QD2 LEU 118 5.50 6 0.08 0.12 + ++ + *+ # peak 3915 # SUP 4.41 Upper HG LEU 96 - QG1 VAL 119 3.68 20 0.27 0.39 +++++++*++++++++++++ # peak 3952 # SUP 2.72 Upper HG LEU 96 - QG2 VAL 119 4.11 20 0.28 0.41 ++++++++*+++++++++++ # peak 3956 # SUP 2.72 Upper HA PRO 98 - HG3 GLN 101 4.73 7 0.11 0.35 + +++* + + # peak 4094 # SUP 4.84 Upper HG3 GLN 101 - HN ARG+ 103 5.23 7 0.12 0.29 + ++++ * + # peak 4102 # SUP 5.38 Upper HN GLN 101 - HG3 GLN 101 4.37 7 0.04 0.11 + ++++ + * # peak 4105 # SUP 10.00 Upper HG2 GLN 101 - HN ALA 102 4.69 20 0.23 0.33 ++++*+++++++++++++++ # peak 4108 # SUP 7.01 Upper HN GLN 101 - HG2 GLN 101 4.09 20 0.34 0.42 +++++++++++++++++*++ # peak 4109 # SUP 9.96 Upper QD TYR 52 - HB THR 56 4.73 13 0.12 0.21 ++++* ++++ ++++ # peak 44 # SUP 4.53 Upper HA TRP 72 - HD1 TRP 72 4.01 20 0.29 0.51 +++++++++++++*++++++ # peak 50 # SUP 4.57 Upper QE TYR 52 - HN ILE 100 5.34 20 0.25 0.34 +++++++++++++++*++++ # peak 56 # SUP 1.93 Upper HH2 TRP 72 - HA LEU 87 5.09 19 0.22 0.70 +++++++++++++++++ +* # peak 120 # SUP 4.36 Upper HD1 TRP 72 - HB3 LEU 73 5.10 7 0.10 0.57 ++ + ++ * + # peak 225 # SUP 8.21 Upper QE TYR 52 - HB2 PRO 58 4.93 13 0.13 0.26 +++++++ + + +* ++ # peak 230 # SUP 3.99 Upper QE TYR 52 - QB ALA 61 3.78 20 0.35 0.52 ++++++++++++++++*+++ # peak 233 # SUP 3.61 Upper QE TYR 52 - QB ALA 55 4.74 20 0.82 0.92 +++*++++++++++++++++ # peak 235 # SUP 3.46 Upper QD TYR 52 - HG3 PRO 97 4.60 7 0.06 0.16 ++ + + +*+ # peak 245 # SUP 3.25 Upper HZ PHE 47 - QD1 LEU 65 5.21 6 0.05 0.19 +++ + *+ # peak 292 # SUP 2.83 Upper HZ PHE 47 - QG1 VAL 88 4.85 10 0.11 0.25 + ++++ ++ * ++ # peak 293 # SUP 6.33 Angle PSI THR 56 345.00 15.00 20 7.35 9.98 +++*++++++++++++++++ Angle PHI GLN 64 282.00 302.00 10 5.95 10.18 + +++++ ++ +* Angle PHI ARG+ 70 287.00 307.00 13 5.17 8.93 + ++ +++++++ ++* Angle PSI VAL 77 331.00 355.00 9 4.71 5.77 + + ++++ * ++ Angle PHI LYS+ 80 291.00 311.00 8 3.39 9.77 +++ + +* + + Angle PSI LYS+ 80 312.00 332.00 19 8.70 14.11 ++++++++++++++ +++*+ Angle PHI GLN 82 284.00 304.00 18 9.29 15.44 ++++++++++*+++ ++++ Angle PSI GLN 82 312.00 332.00 13 5.17 9.68 ++++ + +++ ++ *++ Angle PHI MET 83 285.00 305.00 20 13.81 18.12 +++++++++*++++++++++ Angle PHI LEU 84 287.00 307.00 17 7.00 9.10 ++++ + +++++ +*+++++ Angle PHI GLU- 85 285.00 305.00 12 5.43 8.37 ++ ++++++++ *+ Angle PSI GLU- 85 306.00 326.00 20 9.87 12.54 +++++++++++++*++++++ Angle PSI LEU 86 309.00 329.00 20 8.51 10.49 +++++++++++*++++++++ Angle PHI LEU 87 283.00 303.00 20 13.77 16.33 +*++++++++++++++++++ Angle PHI VAL 88 282.00 302.00 20 14.09 17.18 ++++++++++++++++++*+ Angle PSI PRO 97 132.20 154.90 20 21.08 22.50 +++++++++++++*++++++ Angle PSI PRO 98 314.00 332.00 18 8.26 12.44 +*++ ++++++++++++++ Angle PHI GLU- 99 284.00 304.00 14 9.33 12.16 ++ ++++*++ ++ +++ Angle PHI ILE 100 287.00 307.00 10 5.38 8.46 +++++ ++ *++ Angle PSI ILE 100 308.00 328.00 20 9.35 11.53 +++++++++++++++++*++ Angle PHI GLN 105 288.00 308.00 8 3.43 6.75 + + *++ + + + Angle PSI ALA 116 310.00 330.00 9 3.68 6.95 + +*+ + + +++ Angle PSI ALA 117 310.00 330.00 8 4.97 7.30 +++ ++ + +* Angle PSI LEU 118 312.00 332.00 11 3.79 9.12 + +++* + +++++ 180 violated distance constraints. 24 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.29 +/- 0.06 A (0.19..0.41 A) Average heavy atom RMSD to mean : 0.73 +/- 0.06 A (0.63..0.86 A)