Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 16.71 143 37.9 0.61 12 16.8 0.31 18 282.0 21.80 2 16.72 149 40.2 0.67 6 17.3 0.29 17 244.1 22.01 3 16.88 136 37.1 0.50 12 18.8 0.32 14 277.8 22.36 4 16.98 151 40.6 0.54 8 17.3 0.39 15 245.5 22.11 5 17.01 135 39.6 0.57 10 16.4 0.32 16 241.5 21.18 6 17.10 139 39.7 0.56 11 17.4 0.39 15 228.5 22.01 7 17.35 142 39.8 0.56 12 17.8 0.35 14 241.1 22.62 8 17.54 124 37.4 0.99 12 18.6 0.31 18 244.9 19.29 9 17.55 156 40.8 0.52 14 18.9 0.32 16 252.7 21.93 10 17.65 156 40.1 0.58 15 18.9 0.29 17 280.3 20.99 11 17.76 143 39.6 0.61 12 18.0 0.30 14 257.0 20.57 12 17.99 147 39.8 0.60 15 19.2 0.33 13 247.7 22.17 13 18.21 151 40.8 0.66 14 20.0 0.36 17 264.3 22.47 14 18.33 149 41.3 0.62 13 18.6 0.29 19 251.9 21.08 15 18.34 147 41.0 0.69 14 19.5 0.33 15 246.1 22.15 16 18.36 139 38.8 0.66 9 20.2 0.38 19 282.5 22.66 17 18.38 138 40.1 0.61 12 18.1 0.34 17 272.5 20.75 18 18.46 152 41.0 0.85 16 18.4 0.34 17 261.9 22.07 19 18.49 145 41.2 0.74 9 18.0 0.41 18 262.4 22.45 20 18.56 149 41.4 0.64 11 19.0 0.34 18 248.8 21.39 Ave 17.72 145 39.9 0.64 12 18.4 0.34 16 256.7 21.70 +/- 0.64 8 1.2 0.11 2 1.0 0.03 2 15.3 0.82 Min 16.71 124 37.1 0.50 6 16.4 0.29 13 228.5 19.29 Max 18.56 156 41.4 0.99 16 20.2 0.41 19 282.5 22.66 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 HA GLU- 41 - HN LEU 45 5.11 7 0.07 0.18 +++ + +* + # peak 130 # SUP 1.34 Upper HN ALA 61 - HN ALA 63 3.81 19 0.19 0.34 ++++++++++*++ ++++++ # peak 178 # SUP 5.03 Upper HN SER 79 - HN GLN 82 4.58 6 0.05 0.17 + * + + ++ # peak 340 # SUP 5.64 Upper HN LEU 87 - HA VAL 88 4.53 20 0.32 0.38 +++++++++++++++++*++ # peak 376 # SUP 6.21 Upper HA GLN 82 - HN GLU- 85 4.29 10 0.15 0.32 + + + +++ *++ + # peak 385 # SUP 4.05 Upper HA GLN 64 - HE22 GLN 64 5.50 15 0.17 0.32 +*+++++++ ++++++ # peak 394 # SUP 6.34 Upper HA GLN 101 - HE22 GLN 101 5.24 20 0.31 0.68 +++++++*++++++++++++ # peak 477 # SUP 7.02 Upper HN GLN 101 - HE22 GLN 101 5.29 20 0.27 0.35 +++++++*++++++++++++ # peak 482 # SUP 9.66 Upper HN GLN 105 - HE22 GLN 107 5.50 7 0.12 0.32 + + + *+ + + # peak 512 # SUP 2.89 Upper HN ARG+ 123 - HN ARG+ 124 4.11 9 0.08 0.40 + *+ + + + ++ + # peak 609 # SUP 5.89 Upper HN PHE 50 - QD1 LEU 68 5.42 7 0.08 0.29 + + *++ + + # peak 778 # SUP 2.10 Upper HN TYR 52 - HG LEU 96 5.50 7 0.08 0.31 + + +++ * + # peak 793 # SUP 0.02 HN TYR 52 - HG2 GLN 91 # SUP 0.02 Upper HN GLN 59 - HG2 GLN 59 3.95 7 0.10 0.28 ++ ++*+ + # peak 835 # SUP 7.46 Upper HN LEU 62 - HA ALA 63 4.86 17 0.19 0.30 +++++ + +++* +++++++ # peak 876 # SUP 4.20 HD2 PRO 58 - HN LEU 62 # SUP 2.42 Upper HN LEU 62 - HG LEU 62 3.63 8 0.13 0.42 + +++ ++ *+ # peak 884 # SUP 8.07 Upper HG3 GLN 59 - HN ALA 63 5.16 12 0.12 0.32 +++ ++ +*++++ + # peak 896 # SUP 4.48 HN ALA 63 - HG2 GLU- 113 # SUP 2.80 Upper HN ALA 63 - QD1 LEU 65 5.13 16 0.16 0.26 +++++++*++++ ++ + + # peak 906 # SUP 6.43 Upper HB3 GLU- 60 - HE22 GLN 64 5.11 14 0.29 0.54 +++ ++++ * ++++++ # peak 925 # SUP 4.09 Upper HB3 TRP 72 - HN ARG+ 74 5.50 9 0.08 0.20 ++ + + +++ * + # peak 993 # SUP 5.50 Upper HN GLU- 76 - QD1 LEU 84 5.50 12 0.14 0.29 + * +++ +++++ ++ # peak 1008 # SUP 2.94 HB3 LEU 73 - HN GLU- 76 # SUP 2.84 Upper HN VAL 77 - HB3 ARG+ 78 4.63 7 0.09 0.19 + + + * + ++ # peak 1019 # SUP 8.32 Upper HN GLU- 81 - HG3 GLU- 81 4.17 7 0.07 0.13 + * + ++ ++ # peak 1051 # SUP 7.63 Upper HN GLN 82 - QG GLN 82 3.70 9 0.08 0.25 + ++ +++ + +* # peak 1056 # SUP 5.34 Upper HB2 GLU- 81 - HN GLU- 85 3.88 18 0.21 0.38 ++ *+++++++++++++ ++ # peak 1086 # SUP 2.13 QB GLN 82 - HN GLU- 85 # SUP 2.20 Upper HB2 MET 83 - HN LEU 86 4.27 20 0.32 0.41 +++++++*++++++++++++ # peak 1093 # SUP 5.42 HG3 GLU- 81 - HN LEU 86 # SUP 1.25 Upper HG LEU 87 - HN VAL 88 4.35 7 0.06 0.25 + +++ ++ * # peak 1118 # SUP 8.43 HG LEU 86 - HN VAL 88 # SUP 5.03 HN VAL 88 - HG3 PRO 112 # SUP 4.11 Upper QD1 LEU 87 - HN LEU 89 4.26 14 0.19 0.35 + ++ + ++++++++*+ # peak 1132 # SUP 3.62 QD1 LEU 65 - HN LEU 89 # SUP 0.45 Upper HN GLU- 90 - QD2 LEU 93 4.49 18 0.27 0.60 +++ + +++++*++++++++ # peak 1147 # SUP 3.92 QD1 LEU 65 - HN GLU- 90 # SUP 2.42 Upper HN GLU- 90 - QD1 LEU 93 4.99 13 0.14 0.33 ++ + ++++++ + *+ + # peak 1148 # SUP 2.76 Upper QD2 LEU 65 - HN GLN 91 5.42 6 0.06 0.27 + + * +++ # peak 1153 # SUP 4.91 Upper QG2 VAL 88 - HN GLN 91 4.53 20 0.40 0.55 +++++++++++++++*++++ # peak 1160 # SUP 3.09 Upper HE21 GLN 107 - QD2 LEU 118 4.34 10 0.16 0.40 + ++ + *+ ++ ++ # peak 1240 # SUP 4.53 QQG VAL 104 - HE21 GLN 107 # SUP 5.93 Upper HN GLY 110 - HG3 GLU- 114 5.27 7 0.16 0.50 + + + *+ ++ # peak 1253 # SUP 3.80 HB2 LEU 89 - HN GLY 110 # SUP 0.75 Upper QB ALA 115 - HN ALA 117 4.28 16 0.15 0.23 ++++ ++++ ++*++ +++ # peak 1295 # SUP 4.85 Upper QG GLN 107 - HN VAL 119 4.93 16 0.15 0.28 +++*++ +++ ++++ +++ # peak 1308 # SUP 1.85 Upper HB2 LEU 118 - HN VAL 119 3.90 20 0.21 0.26 +++++*++++++++++++++ # peak 1310 # SUP 6.45 Upper HN GLY 121 - HB2 LEU 122 4.98 7 0.09 0.19 * +++ + + + # peak 1319 # SUP 4.83 Upper HA ARG+ 70 - HD2 ARG+ 70 3.91 13 0.11 0.19 *+++ +++++++ ++ # peak 214 # SUP 6.03 HA ARG+ 70 - HA LEU 73 # SUP 3.65 Upper HA GLU- 85 - HG2 GLU- 85 3.45 20 0.25 0.33 ++*+++++++++++++++++ # peak 326 # SUP 3.59 Upper HA GLU- 114 - HG3 GLU- 114 3.39 13 0.32 0.52 ++ ++++ * + + ++++ # peak 502 # SUP 4.41 Upper HA GLU- 114 - HG2 GLU- 114 3.51 7 0.10 0.29 + + + ++ *+ # peak 504 # SUP 4.23 Upper HA LEU 118 - QD2 LEU 118 3.15 15 0.12 0.18 ++ ++++++++ ++++ * # peak 530 # SUP 5.60 HA LEU 118 - QD1 LEU 118 # SUP 5.93 Upper HA LEU 122 - HG LEU 122 3.35 19 0.28 0.35 +*+++++++++++++++++ # peak 563 # SUP 6.54 Upper HA THR 56 - QG2 THR 56 2.99 15 0.11 0.20 ++ ++++ ++*++ +++ + # peak 704 # SUP 3.63 Upper HA LEU 118 - QD1 LEU 118 3.81 13 0.12 0.18 +++++ + +*+ + + ++ # peak 886 # SUP 5.93 HA ARG+ 103 - QD1 LEU 118 # SUP 1.49 Upper HA LEU 118 - QD2 LEU 118 3.26 18 0.19 0.29 +++ ++++++++++++++ * # peak 887 # SUP 5.60 Upper HA LEU 122 - QD1 LEU 122 3.63 19 0.23 0.30 +*+++++++++++++++++ # peak 933 # SUP 5.43 QD1 LEU 122 - HA ARG+ 123 # SUP 5.25 Upper QB ALA 61 - HG LEU 65 4.44 6 0.09 0.50 * + + +++ # peak 1599 # SUP 4.64 Upper QD1 LEU 73 - QE MET 83 3.27 12 0.16 0.46 + + + +*++ +++++ # peak 1635 # SUP 10.00 HB3 LEU 73 - QE MET 83 # SUP 8.70 Upper HA LYS+ 80 - QE MET 83 3.15 9 0.09 0.26 * + + ++ +++ + # peak 1639 # SUP 7.42 Upper HA MET 83 - QE MET 83 3.75 15 0.20 0.32 + +++++++ ++++ +*+ # peak 1640 # SUP 6.10 Upper HN GLU- 81 - QE MET 83 4.94 19 0.43 0.67 +*++++++++ +++++++++ # peak 1649 # SUP 6.28 Upper HN LEU 96 - QG2 ILE 100 4.88 6 0.18 0.53 + ++ + * + # peak 1673 # SUP 8.39 Upper HA GLU- 113 - QB ALA 117 4.47 20 0.42 0.61 ++++++++++++++++*+++ # peak 1696 # SUP 2.54 QB ALA 63 - HA ARG+ 66 # SUP 0.84 QB ALA 63 - HA GLU- 113 # SUP 0.67 HD3 PRO 58 - QB ALA 117 # SUP 1.50 Upper QB ALA 63 - HN LEU 65 4.21 8 0.08 0.17 + + + ++* + + # peak 1698 # SUP 7.28 QB ALA 63 - HN ARG+ 66 # SUP 4.15 Upper QG GLU- 53 - QB ALA 55 3.69 19 0.20 0.32 ++++++++++ ++*++++++ # peak 1710 # SUP 5.39 Upper QG2 VAL 77 - HB3 ARG+ 78 3.56 14 0.15 0.24 ++++ +* ++++++++ # peak 1729 # SUP 9.91 Upper QB GLU- 76 - QG2 VAL 77 3.79 14 0.10 0.19 *++++ ++ + +++++ + # peak 1731 # SUP 5.73 QG PRO 75 - QG2 VAL 77 # SUP 5.19 Upper HN ARG+ 74 - QG2 VAL 77 4.97 14 0.17 0.44 + *+ ++ + ++++++++ # peak 1739 # SUP 2.30 Upper HD2 PRO 58 - QG2 VAL 119 4.28 15 0.14 0.22 ++++ +++++ ++++ +* # peak 1760 # SUP 3.62 Upper HA LEU 73 - QD2 LEU 73 3.53 17 0.14 0.22 +++++ ++ * +++++++++ # peak 1783 # SUP 8.86 Upper HN GLN 101 - QB ALA 102 4.22 20 0.18 0.24 ++++++++++++++++*+++ # peak 1793 # SUP 5.23 Upper HA GLN 59 - HB3 LEU 62 4.22 19 0.20 0.33 +++++++++++*++ +++++ # peak 1873 # SUP 4.59 Upper HB3 LEU 73 - HG3 MET 83 5.31 9 0.10 0.30 + ++ + ++++ * # peak 1898 # SUP 6.27 QB GLN 71 - HB3 LEU 73 # SUP 7.21 Upper HG LEU 73 - QE MET 83 4.29 10 0.08 0.23 ++ * ++++ + ++ # peak 1912 # SUP 2.75 HG LEU 73 - HB2 LEU 86 # SUP 1.56 HG LEU 73 - QB LEU 84 # SUP 2.42 Upper HA GLU- 99 - HN GLN 101 4.71 20 0.40 0.43 ++++++++++*+++++++++ # peak 2032 # SUP 6.55 Upper HB2 HIS 51 - QG GLU- 53 4.79 20 0.16 0.29 ++*+++++++++++++++++ # peak 2048 # SUP 3.03 Upper HB2 GLU- 53 - HB THR 56 4.26 13 0.12 0.27 ++ * ++ + +++++++ # peak 2102 # SUP 5.71 HB THR 56 - HB3 GLU- 60 # SUP 5.35 Upper HB THR 56 - HG2 GLU- 60 4.43 18 0.20 0.31 +++++ ++++*+ +++++++ # peak 2104 # SUP 3.03 Upper QD TYR 52 - HD3 PRO 58 4.99 11 0.10 0.21 ++ +++ +++ +* + # peak 2161 # SUP 2.48 Upper HB2 PRO 58 - HN VAL 119 5.50 16 0.14 0.27 ++++ +*+++ ++++ ++ + # peak 2171 # SUP 1.88 Upper HN GLN 59 - HG3 GLN 59 3.92 7 0.07 0.24 + + +*+ + + # peak 2219 # SUP 7.51 HG3 GLN 59 - HN ALA 116 # SUP 2.12 Upper QG GLU- 99 - HG12 ILE 100 3.87 15 0.16 0.42 *+++ ++++ ++ ++ +++ # peak 2230 # SUP 6.12 Upper HB3 GLU- 60 - QB ALA 63 4.35 8 0.11 0.35 + ++ ++ +* + # peak 2234 # SUP 4.00 Upper HN GLU- 60 - HG3 GLU- 60 4.27 18 0.28 0.35 +++*++++++ ++++++++ # peak 2239 # SUP 5.63 Upper HN GLU- 60 - HG2 GLU- 60 4.18 14 0.14 0.33 ++ ++*+ +++++ ++ + # peak 2245 # SUP 6.30 Upper HB3 GLU- 60 - HN ALA 61 3.77 16 0.23 0.49 +++++ +*++ + ++++++ # peak 2252 # SUP 5.58 Upper HN GLU- 60 - HA ALA 61 4.77 20 0.35 0.42 ++++++++++*+++++++++ # peak 2256 # SUP 5.04 Upper HG LEU 62 - HN ALA 63 5.16 7 0.06 0.23 + ++ ++ +* # peak 2299 # SUP 7.15 Upper HA ALA 61 - HB2 GLN 64 4.40 11 0.15 0.31 *++ +++ + ++ + + # peak 2330 # SUP 3.90 Upper HB3 GLN 64 - HG3 GLN 64 2.87 7 0.06 0.13 ++ + * ++ + # peak 2335 # SUP 6.99 Upper HB3 GLN 64 - HN LEU 65 3.78 9 0.08 0.28 +* + + +++ + + # peak 2348 # SUP 8.87 Upper QD2 LEU 62 - QD2 LEU 65 4.00 6 0.07 0.33 + +++ +* # peak 2374 # SUP 9.56 Upper HN GLN 64 - HG LEU 65 5.50 6 0.05 0.23 + + + *++ # peak 2392 # SUP 8.11 HN LEU 62 - HG LEU 65 # SUP 6.49 Upper QD PHE 47 - QD1 LEU 65 4.39 6 0.09 0.30 + + + ++* # peak 2398 # SUP 5.66 Upper QG ARG+ 66 - HG2 GLU- 67 4.87 6 0.07 0.22 ++++* + # peak 2456 # SUP 5.96 Upper QG ARG+ 66 - HG3 GLU- 67 5.26 11 0.12 0.36 + + + ++ ++ ++* + # peak 2459 # SUP 5.61 Upper HG2 GLU- 67 - HE22 GLN 71 4.69 7 0.08 0.19 + +*++ ++ # peak 2471 # SUP 4.65 Upper QB ARG+ 46 - QD2 LEU 68 3.08 11 0.12 0.32 +* ++ + +++ + + + # peak 2505 # SUP 3.18 Upper HN GLU- 67 - HG LEU 68 5.50 6 0.05 0.22 + * + ++ + # peak 2527 # SUP 5.62 QE PHE 47 - HG LEU 68 # SUP 3.06 Upper QE PHE 47 - QD2 LEU 68 4.69 17 0.28 0.45 +++*+ +++++ + ++++++ # peak 2531 # SUP 7.81 HN GLU- 67 - QD2 LEU 68 # SUP 7.15 Upper HA CYS 69 - HB2 TRP 72 4.66 13 0.16 0.30 +*+++++++++ ++ # peak 2536 # SUP 3.84 HB2 PHE 47 - HA CYS 69 # SUP 0.66 Upper QD PHE 47 - HB3 CYS 69 5.33 12 0.14 0.39 ++* ++++ ++ + ++ # peak 2542 # SUP 4.40 Upper HA CYS 69 - HB3 TRP 72 4.94 20 0.38 0.56 +++++*++++++++++++++ # peak 2553 # SUP 3.91 Upper HD3 ARG+ 70 - HD2 PRO 75 5.17 7 0.09 0.19 + + +++ *+ # peak 2590 # SUP 3.65 Upper HD2 ARG+ 70 - HD2 PRO 75 4.83 20 0.40 0.48 ++++++*+++++++++++++ # peak 2592 # SUP 2.23 HD2 ARG+ 70 - HA GLN 71 # SUP 4.36 Upper HN ARG+ 66 - HD3 ARG+ 70 5.50 9 0.09 0.25 + ++ +*++ + + # peak 2598 # SUP 2.28 Upper HN ARG+ 66 - HD2 ARG+ 70 5.50 19 0.15 0.26 +++++++++++++++ ++*+ # peak 2600 # SUP 2.28 Upper HG3 GLN 71 - HN TRP 72 4.69 7 0.09 0.33 ++ + + + + * # peak 2626 # SUP 6.17 Upper HB2 TRP 72 - HB3 LEU 73 4.96 20 0.27 0.35 ++++++++++++++*+++++ # peak 2635 # SUP 10.00 QB ALA 43 - HB2 TRP 72 # SUP 1.93 Upper HA CYS 69 - HB2 TRP 72 5.23 20 0.46 0.59 ++++++++++++++*+++++ # peak 2638 # SUP 3.84 Upper HN ARG+ 44 - HB3 TRP 72 5.50 9 0.09 0.32 + * ++ +++++ # peak 2643 # SUP 2.00 Upper HN TRP 72 - HA ARG+ 74 5.00 7 0.08 0.24 + + ++*+ + # peak 2671 # SUP 2.58 Upper HB3 ARG+ 74 - HD3 PRO 75 3.92 20 0.29 0.36 +++++++++++++++++*++ # peak 2677 # SUP 7.58 HD3 PRO 75 - HG LEU 84 # SUP 0.94 Upper HD2 PRO 75 - QD1 LEU 84 4.37 16 0.22 0.33 ++++++++ +++++ +*+ # peak 2683 # SUP 3.67 HB3 LEU 73 - HD2 PRO 75 # SUP 2.79 Upper HN LEU 73 - HD3 PRO 75 5.31 15 0.19 0.37 ++++ *+++ +++++ ++ # peak 2703 # SUP 3.42 Upper QB GLU- 99 - QD1 ILE 100 3.41 14 0.14 0.25 ++++++++++ * ++ + # peak 2725 # SUP 5.34 QD1 ILE 100 - HB2 GLN 101 # SUP 6.18 Upper QD1 ILE 100 - HA VAL 119 4.67 6 0.06 0.17 ++ + ++ * # peak 2730 # SUP 0.77 Upper QD PHE 47 - QG1 VAL 88 5.00 16 0.17 0.42 *++++ + ++++ ++++++ # peak 2761 # SUP 2.94 Upper QG2 VAL 77 - HN SER 79 5.50 14 0.12 0.18 +++ + +++++ *++++ # peak 2766 # SUP 6.52 Upper HB VAL 77 - HB3 ARG+ 78 4.44 20 0.30 0.61 ++++++++++*+++++++++ # peak 2776 # SUP 7.84 Upper QD1 LEU 73 - QB LEU 84 4.60 19 0.34 0.48 +++++ +++++++++*++++ # peak 2939 # SUP 7.27 HB3 LEU 73 - QB LEU 84 # SUP 5.75 Upper QD1 LEU 73 - HG LEU 84 4.09 15 0.32 0.85 ++ ++ +++ +++++*++ # peak 2993 # SUP 4.46 HB3 LEU 73 - HG LEU 84 # SUP 3.99 Upper HB2 MET 83 - QB LEU 84 4.31 9 0.11 0.22 ++++ ++ *++ # peak 3000 # SUP 7.48 HG3 GLU- 81 - QB LEU 84 # SUP 1.09 Upper QB LEU 84 - HN LEU 86 4.07 20 0.27 0.35 +++*++++++++++++++++ # peak 3009 # SUP 6.27 Upper QB LEU 84 - HN LEU 87 4.56 20 0.30 0.40 ++++++++++++++++*+++ # peak 3011 # SUP 5.41 Upper HN LEU 84 - HG LEU 84 3.74 9 0.08 0.17 + *+ ++++ ++ # peak 3022 # SUP 5.75 Upper HG2 GLU- 81 - QD1 LEU 84 4.53 18 0.22 0.41 +++++++ ++++++*++++ # peak 3029 # SUP 0.02 HG2 GLU- 85 - QD2 LEU 89 # SUP 0.02 HG2 GLU- 85 - QD1 LEU 87 # SUP 0.02 HG2 GLU- 81 - QD2 LEU 89 # SUP 0.02 QD1 LEU 84 - HG2 GLU- 85 # SUP 0.02 HG2 GLU- 81 - QD1 LEU 87 # SUP 0.02 Upper QB GLU- 85 - HN SER 111 4.42 17 0.17 0.32 +++++ ++*+++++++++ # peak 3041 # SUP 1.24 Upper HD3 ARG+ 78 - QD1 LEU 86 4.20 20 0.24 0.36 +++++++++++*++++++++ # peak 3059 # SUP 0.75 Upper HD2 ARG+ 78 - QD1 LEU 86 4.19 19 0.16 0.24 ++++++++++*++++++++ # peak 3060 # SUP 0.75 Upper QD2 LEU 73 - HG LEU 86 4.64 7 0.07 0.26 + +* + + ++ # peak 3066 # SUP 5.03 Upper HN LEU 86 - HG LEU 86 3.70 6 0.06 0.31 + * + + ++ # peak 3075 # SUP 7.71 Upper HG LEU 86 - HN LEU 87 4.69 8 0.14 0.40 + ++ * + + ++ # peak 3076 # SUP 9.03 Upper HA LEU 86 - HN GLU- 90 4.59 12 0.12 0.30 ++++ + +++ + ++* # peak 3087 # SUP 3.41 Upper HZ3 TRP 72 - QD2 LEU 87 3.94 11 0.11 0.23 ++ + + ++ ++* ++ # peak 3089 # SUP 4.69 HE3 TRP 72 - QD2 LEU 87 # SUP 5.41 Upper QD1 LEU 73 - QD2 LEU 87 3.29 20 0.25 0.38 +++++++++*++++++++++ # peak 3110 # SUP 10.00 Upper QB LEU 84 - HA VAL 88 4.65 14 0.12 0.20 * + + +++++ + +++++ # peak 3138 # SUP 3.00 HA VAL 88 - HG LEU 89 # SUP 4.91 Upper QG ARG+ 66 - QG2 VAL 88 3.71 20 0.33 0.56 +++++++++++*++++++++ # peak 3144 # SUP 4.75 Upper QB ARG+ 66 - QG1 VAL 88 3.36 8 0.10 0.30 +*+ ++++ + # peak 3147 # SUP 5.69 Upper QG2 VAL 88 - HG2 PRO 112 3.72 11 0.11 0.29 ++++ ++++ * + + # peak 3149 # SUP 4.13 Upper HD2 ARG+ 66 - QG2 VAL 88 4.23 14 0.13 0.23 + + +++ ++++++*++ # peak 3150 # SUP 3.00 QG2 VAL 88 - HB2 PHE 92 # SUP 2.76 HA CYS 69 - QG2 VAL 88 # SUP 1.13 Upper HA LEU 93 - QB ALA 95 4.53 20 0.39 0.47 +++++++++++++*++++++ # peak 3274 # SUP 9.03 Upper QD1 LEU 93 - HA GLN 105 3.99 15 0.16 0.32 ++ + *+++++ +++++ + # peak 3279 # SUP 2.89 Upper HN LEU 93 - HG LEU 93 3.92 11 0.13 0.32 + +++ +* +++ ++ # peak 3285 # SUP 9.20 Upper QD2 LEU 93 - HN GLN 105 5.05 12 0.12 0.29 + +++ ++ +++* ++ # peak 3295 # SUP 2.61 Upper HN LEU 93 - HA1 GLY 94 5.15 16 0.14 0.20 +++++++ + +++++ *++ # peak 3309 # SUP 5.99 Upper QD2 LEU 96 - HN VAL 119 5.50 8 0.09 0.26 + ++ +* + + + # peak 3351 # SUP 3.87 Upper QD1 LEU 96 - HN GLN 105 5.27 9 0.09 0.19 ++ ++ + + ++* # peak 3359 # SUP 3.00 Upper HD2 PRO 97 - HG12 ILE 100 4.57 20 0.34 0.57 ++++++++++++++++*+++ # peak 3375 # SUP 8.18 Upper HA PRO 98 - QG2 ILE 100 4.94 20 0.36 0.40 ++++++++++++*+++++++ # peak 3449 # SUP 6.25 HB3 LEU 96 - HA PRO 98 # SUP 0.96 Upper QD2 LEU 96 - QD1 ILE 100 3.58 13 0.15 0.31 + ++ ++ *+++++++ # peak 3472 # SUP 10.00 Upper QD TYR 52 - QD1 ILE 100 4.49 13 0.12 0.23 +++* ++ + ++ ++ ++ # peak 3486 # SUP 1.22 Upper HN ILE 100 - HG12 ILE 100 3.94 20 0.33 0.39 +*++++++++++++++++++ # peak 3492 # SUP 8.92 Upper HG12 ILE 100 - HN GLN 101 4.65 20 0.46 0.49 +++++++++*++++++++++ # peak 3493 # SUP 9.40 Upper HN ILE 100 - HB2 GLN 101 4.28 15 0.13 0.19 +++++++ + ++ ++ ++* # peak 3532 # SUP 7.44 HB2 GLN 101 - HN ARG+ 103 # SUP 5.09 Upper HA ARG+ 103 - QQG VAL 104 4.30 20 0.22 0.30 ++++++++++*+++++++++ # peak 3578 # SUP 5.94 Upper QB GLN 107 - HN LEU 118 4.92 19 0.25 0.66 +++ +++++++++++*++++ # peak 3622 # SUP 1.50 Upper QQG VAL 104 - HB3 ARG+ 108 4.00 20 0.33 0.47 +++++++++*++++++++++ # peak 3645 # SUP 3.96 Upper HG2 ARG+ 70 - HB3 LEU 73 3.85 17 0.24 0.50 ++*+++++++++ +++++ # peak 3646 # SUP 6.35 QQG VAL 104 - HB2 ARG+ 108 # SUP 4.31 Upper HB3 PRO 109 - QD2 LEU 118 3.82 9 0.09 0.21 + * ++ + + + + + # peak 3685 # SUP 4.31 Upper HB3 PRO 109 - QB ALA 115 4.22 7 0.06 0.21 + + + ++ +* # peak 3686 # SUP 6.32 Upper HA PRO 112 - HG3 GLU- 114 5.10 13 0.20 0.34 ++ ++++ + + + +++* # peak 3741 # SUP 4.12 HB2 LEU 89 - HA PRO 112 # SUP 2.64 Upper QD2 LEU 89 - HG3 PRO 112 3.51 8 0.12 0.41 + +++ +*+ + # peak 3776 # SUP 4.82 QD1 LEU 65 - HG3 PRO 112 # SUP 2.50 Upper HG LEU 62 - HG3 PRO 112 4.35 12 0.26 0.50 ++++ ++++ ++* + # peak 3779 # SUP 4.31 HB3 LEU 65 - HG3 PRO 112 # SUP 1.23 Upper QD1 LEU 65 - HG2 PRO 112 4.82 7 0.05 0.17 ++ + + + +* # peak 3790 # SUP 1.91 Upper HG2 GLU- 113 - HN GLU- 114 4.57 14 0.27 0.46 +++ + +++ ++* ++++ # peak 3817 # SUP 7.18 Upper HG3 GLU- 113 - HN GLU- 114 4.63 8 0.16 0.44 + * ++++ + + # peak 3819 # SUP 7.18 Upper HG3 GLU- 113 - QB ALA 116 4.74 11 0.16 0.40 ++* ++ +++ ++ + # peak 3839 # SUP 2.25 Upper HG LEU 62 - HG2 GLU- 113 5.32 6 0.08 0.26 *+ + + + + # peak 3840 # SUP 5.56 Upper HA PRO 109 - QB GLU- 114 4.47 13 0.20 0.36 ++ ++++ * + + ++++ # peak 3856 # SUP 3.23 Upper HN GLU- 113 - QB GLU- 114 4.30 7 0.11 0.35 + + + ++ *+ # peak 3861 # SUP 6.41 HN GLY 110 - QB GLU- 114 # SUP 6.69 Upper HN GLU- 114 - HG3 GLU- 114 4.01 13 0.35 0.57 *+ ++++ + + + ++++ # peak 3864 # SUP 7.19 Upper HN GLU- 113 - HG3 GLU- 114 4.94 13 0.28 0.47 ++ ++++ + + + +*++ # peak 3866 # SUP 8.04 HN GLY 110 - HG3 GLU- 114 # SUP 3.80 Upper HA PRO 109 - HG2 GLU- 114 4.90 7 0.07 0.34 * + + ++ ++ # peak 3867 # SUP 2.00 Upper HN GLU- 114 - HG2 GLU- 114 3.69 13 0.34 0.61 *+ ++++ + + + ++++ # peak 3869 # SUP 7.07 Upper HN GLU- 113 - HG2 GLU- 114 4.87 13 0.22 0.39 ++ ++*+ + + + ++++ # peak 3871 # SUP 6.50 HN GLY 110 - HG2 GLU- 114 # SUP 4.91 Upper HA GLU- 114 - HN ALA 116 3.79 15 0.13 0.17 +++*+++ +++ +++ ++ # peak 3874 # SUP 5.62 Upper HG2 GLU- 114 - QD2 LEU 118 4.03 7 0.17 0.54 + + + ++ *+ # peak 3879 # SUP 4.96 Upper HG LEU 118 - HA VAL 119 4.65 13 0.15 0.32 + ++ + + +++ ++ ++* # peak 3943 # SUP 4.73 Upper HG2 ARG+ 103 - QG1 VAL 119 3.60 14 0.20 0.36 ++++ +*++ ++ ++ ++ # peak 3952 # SUP 0.02 HG LEU 96 - QG1 VAL 119 # SUP 0.02 QG1 VAL 119 - HB2 LEU 122 # SUP 0.02 Upper QD2 LEU 122 - QB ARG+ 123 3.52 6 0.07 0.24 + + ++ * + # peak 4039 # SUP 4.87 QD1 ILE 100 - QB ARG+ 123 # SUP 2.31 Upper QD2 LEU 96 - HB3 GLN 101 5.50 20 0.26 0.53 +++++++*++++++++++++ # peak 4064 # SUP 9.27 Upper HG3 GLN 101 - QB ALA 102 4.71 20 0.29 0.99 +++++++*++++++++++++ # peak 4091 # SUP 5.98 Upper HN LEU 96 - HG3 GLN 101 5.50 19 0.27 0.38 +++++++ ++++++++*+++ # peak 4101 # SUP 9.14 Upper HG3 GLN 101 - HN ARG+ 103 5.30 9 0.09 0.18 ++ + + ++ + * + # peak 4102 # SUP 5.91 HN ILE 100 - HG3 GLN 101 # SUP 7.42 Upper HN GLN 101 - HG3 GLN 101 4.28 19 0.20 0.22 +++++++ ++*+++++++++ # peak 4105 # SUP 10.00 Upper HN GLN 101 - HG2 GLN 101 4.01 19 0.20 0.24 +++++*+ ++++++++++++ # peak 4109 # SUP 10.00 Upper QD TYR 52 - HB THR 56 4.72 6 0.09 0.22 + + * + + + # peak 44 # SUP 5.29 QD TYR 52 - HA THR 56 # SUP 4.39 QD TYR 52 - HA ALA 55 # SUP 3.70 Upper QE TYR 52 - HA THR 56 4.81 8 0.10 0.21 ++ +* ++ + + # peak 47 # SUP 4.44 QE TYR 52 - HA ALA 55 # SUP 4.30 QE TYR 52 - HB THR 56 # SUP 6.49 Upper HA TRP 72 - HD1 TRP 72 4.00 20 0.26 0.41 +++++++++++++++++*++ # peak 50 # SUP 4.66 Upper HA PRO 40 - HD1 TRP 72 4.66 8 0.08 0.21 ++ + + +++ * # peak 51 # SUP 2.93 Upper QE TYR 52 - HN ILE 100 5.34 14 0.12 0.21 ++++++ ++*+ ++ ++ # peak 56 # SUP 2.03 Upper HH2 TRP 72 - HA LEU 87 5.08 15 0.15 0.26 + ++++ ++ +++*++++ # peak 120 # SUP 4.48 Upper QE TYR 52 - QB ALA 61 4.22 12 0.13 0.31 + ++ + ++*+ ++ ++ # peak 233 # SUP 4.13 Upper QE TYR 52 - QB ALA 55 5.50 20 0.25 0.39 ++++++++*+++++++++++ # peak 235 # SUP 5.07 Upper QD TYR 52 - QG2 VAL 119 4.86 10 0.07 0.23 + + * + + ++++ + # peak 250 # SUP 0.75 Upper HZ PHE 47 - HB2 PHE 92 5.50 14 0.16 0.36 +++ ++++++++* ++ # peak 285 # SUP 1.39 HZ PHE 47 - HA CYS 69 # SUP 0.09 Upper HZ PHE 47 - QG1 VAL 88 4.85 7 0.08 0.23 + +*+++ + # peak 293 # SUP 6.28 Angle PSI THR 56 345.00 15.00 8 5.15 8.00 + * + + ++ + + Angle PHI ARG+ 70 287.00 307.00 19 6.59 9.37 *++++++++++++++++++ Angle PSI VAL 77 331.00 355.00 6 4.84 6.83 + * + +++ Angle PSI LYS+ 80 312.00 332.00 18 7.98 11.21 *++++ ++++++ +++++++ Angle PSI GLU- 81 310.00 330.00 6 2.62 9.68 + * + +++ Angle PHI GLN 82 284.00 304.00 19 7.61 12.16 +++++++++ +*++++++++ Angle PSI GLN 82 312.00 332.00 8 4.09 11.71 + + ++* +++ Angle PHI MET 83 285.00 305.00 20 12.40 16.51 ++++++++*+++++++++++ Angle PHI LEU 84 287.00 307.00 7 4.35 8.59 + + +* +++ Angle PHI GLU- 85 285.00 305.00 17 6.42 8.75 + +++*++++++++++ ++ Angle PSI GLU- 85 306.00 326.00 20 8.82 13.58 ++++++++++++*+++++++ Angle PSI LEU 86 309.00 329.00 18 7.30 11.13 ++++++++++ +++++* ++ Angle PHI LEU 87 283.00 303.00 20 14.95 17.84 ++++*+++++++++++++++ Angle PHI VAL 88 282.00 302.00 20 9.46 12.48 ++++++++++++++++++*+ Angle PSI PRO 97 132.20 154.90 20 21.70 22.66 +++++++++++++++*++++ Angle PSI PRO 98 314.00 332.00 20 7.06 9.23 +++++++*++++++++++++ Angle PHI GLU- 99 284.00 304.00 20 7.23 9.37 +++++++++*++++++++++ Angle PHI ILE 100 287.00 307.00 7 4.87 9.27 * + ++++ + Angle PHI GLN 105 288.00 308.00 8 4.07 6.71 ++ ++ * + ++ Angle PHI GLY 110 58.00 92.00 6 4.38 6.18 +* + + + + Angle PSI ALA 116 310.00 330.00 8 4.03 7.33 + + +* +++ + 189 violated distance constraints. 21 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.31 +/- 0.08 A (0.20..0.59 A) Average heavy atom RMSD to mean : 0.75 +/- 0.08 A (0.63..0.97 A)