Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 16.53 141 36.2 0.57 14 20.9 0.38 19 243.2 18.84 2 16.54 138 36.7 0.56 14 21.4 0.36 14 230.1 18.77 3 16.55 148 37.5 0.54 14 20.2 0.35 15 225.6 19.39 4 17.06 144 36.6 0.85 16 20.3 0.43 15 225.5 19.22 5 17.35 141 37.5 0.68 17 20.0 0.37 22 283.0 19.43 6 17.62 143 38.8 0.78 17 20.2 0.36 18 245.2 19.17 7 17.62 153 39.4 0.71 18 20.8 0.45 16 247.8 19.54 8 17.74 144 37.6 0.74 17 21.5 0.37 15 234.2 16.92 9 17.74 145 38.6 0.61 14 21.2 0.41 17 253.0 19.23 10 18.08 149 37.5 0.73 18 21.2 0.40 17 250.2 18.81 11 18.38 150 39.4 0.85 19 20.9 0.40 16 233.2 19.64 12 18.49 153 41.5 0.73 16 20.0 0.39 17 240.2 15.73 13 18.97 150 40.2 0.65 17 22.0 0.33 21 270.4 19.45 14 18.99 146 40.0 0.80 19 20.6 0.53 17 239.1 17.76 15 19.50 149 40.4 0.71 20 21.6 0.45 16 245.5 16.11 16 19.68 147 40.3 0.66 15 23.7 0.36 22 271.8 19.12 17 19.80 155 41.0 0.73 21 23.1 0.36 20 253.1 16.14 18 19.98 142 39.5 0.72 23 22.5 0.40 18 264.1 18.34 19 19.98 146 38.7 0.63 19 23.9 0.52 21 265.7 19.95 20 20.04 148 39.9 0.76 20 22.5 0.40 20 268.6 18.96 Ave 18.33 147 38.9 0.70 17 21.4 0.40 18 249.5 18.53 +/- 1.19 4 1.5 0.09 2 1.2 0.05 2 16.2 1.25 Min 16.53 138 36.2 0.54 14 20.0 0.33 14 225.5 15.73 Max 20.04 155 41.5 0.85 23 23.9 0.53 22 283.0 19.95 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 3.88 20 0.22 0.29 +++++++++++++++*++++ # peak 178 # SUP 4.77 Upper HE1 TRP 72 - HB3 LEU 73 5.26 20 0.19 0.51 ++++++++++++++++++*+ # peak 259 # SUP 6.43 Upper HG2 ARG+ 70 - HN GLN 71 4.73 17 0.15 0.24 ++++ +++++++ +++* ++ # peak 285 # SUP 6.67 Upper HB3 SER 79 - HN GLU- 81 4.76 9 0.10 0.22 ++++ ++ * + + # peak 346 # SUP 3.91 Upper HN LEU 87 - HA VAL 88 4.61 20 0.28 0.36 +++++++++++++++++*++ # peak 376 # SUP 6.02 Upper HN PHE 92 - HA LEU 93 5.07 20 0.25 0.31 +++++++*++++++++++++ # peak 428 # SUP 6.38 Upper HN GLN 101 - HE22 GLN 101 5.18 20 0.38 0.40 +++++++*++++++++++++ # peak 482 # SUP 9.25 Upper HA ARG+ 103 - HE21 GLN 107 5.50 6 0.06 0.22 ++ +++* # peak 507 # SUP 1.45 Upper HA PRO 109 - HN ALA 115 5.19 6 0.09 0.39 + *+++ + # peak 573 # SUP 6.98 Upper QB ALA 102 - HN VAL 104 4.43 19 0.19 0.48 ++++++++++++++ +++*+ # peak 727 # SUP 5.48 Upper QB GLN 71 - HN LEU 73 5.37 13 0.15 0.50 + + + ++++ ++++ +* # peak 751 # SUP 2.56 Upper HN ALA 55 - QG2 THR 56 5.25 11 0.13 0.44 +++ + ++ ++*++ # peak 812 # SUP 3.66 Upper HE21 GLN 59 - QB ALA 116 4.34 20 0.25 0.32 +*++++++++++++++++++ # peak 850 # SUP 4.03 Upper HE22 GLN 59 - HA GLU- 60 5.29 18 0.18 0.24 +++++++++*+++++++ + # peak 868 # SUP 3.93 Upper HN LEU 62 - HA ALA 63 4.96 15 0.15 0.26 + ++++++++ ++ *++ + # peak 876 # SUP 4.32 Upper QB GLN 59 - HN ALA 63 4.76 20 0.24 0.34 ++++++*+++++++++++++ # peak 897 # SUP 2.31 Upper HB3 GLU- 60 - HE22 GLN 64 5.20 19 0.23 0.36 +++++++++++++++*+ ++ # peak 925 # SUP 2.96 Upper QB ALA 63 - HE22 GLN 64 5.50 14 0.12 0.29 ++ +++*++++ + ++ + # peak 926 # SUP 5.03 Upper HG2 ARG+ 78 - HN SER 79 4.27 20 0.17 0.22 +++++++++*++++++++++ # peak 1034 # SUP 8.78 Upper HB2 LYS+ 80 - HN GLU- 81 3.65 15 0.27 0.43 +*+++++ +++ +++ ++ # peak 1049 # SUP 9.58 Upper HB3 LYS+ 80 - HN GLN 82 4.94 9 0.16 0.46 + + +* + ++ + + # peak 1060 # SUP 5.61 Upper HB3 GLU- 81 - HN GLN 82 4.10 17 0.18 0.29 * ++++ +++ +++++++++ # peak 1062 # SUP 6.64 Upper HD2 ARG+ 78 - HN MET 83 5.50 17 0.16 0.26 +++++++++++++* +++ # peak 1067 # SUP 3.97 Upper HB3 LEU 73 - HN MET 83 5.31 20 0.43 0.61 +++++++++*++++++++++ # peak 1076 # SUP 5.34 Upper HN GLU- 85 - HG2 GLU- 85 3.72 7 0.06 0.15 + *+ +++ + # peak 1085 # SUP 5.78 Upper HN LEU 86 - HB2 LEU 86 3.42 10 0.06 0.14 +++ + + + +++ * # peak 1095 # SUP 8.46 Upper HG12 ILE 100 - HN GLN 101 4.41 9 0.21 0.67 + ++ +++ *+ + # peak 1137 # SUP 9.39 Upper HG LEU 89 - HN GLU- 90 4.61 12 0.13 0.25 + + +++ ++++*++ # peak 1145 # SUP 6.28 Upper QD2 LEU 65 - HN GLN 91 5.50 7 0.15 0.54 + + + + *+ + # peak 1153 # SUP 4.74 Upper QG1 VAL 88 - HN GLN 91 4.66 16 0.13 0.19 *+++ ++++++ ++ ++++ # peak 1159 # SUP 4.34 Upper QG2 VAL 88 - HN GLN 91 4.61 20 0.46 0.50 ++++++++++++++++*+++ # peak 1160 # SUP 2.25 Upper HB3 LEU 89 - HN PHE 92 5.39 19 0.15 0.24 ++++++ +++++++++++*+ # peak 1168 # SUP 2.31 Upper QD1 LEU 93 - HN GLY 94 4.89 8 0.09 0.22 + + * ++++ + # peak 1179 # SUP 7.08 Upper HE21 GLN 107 - QD2 LEU 118 4.42 8 0.07 0.24 * + +++ + ++ # peak 1240 # SUP 4.54 Upper HB2 LEU 118 - HN VAL 119 3.97 15 0.12 0.25 ++++ ++++++* +++ + # peak 1310 # SUP 6.29 Upper HA THR 56 - HB THR 56 2.77 20 0.23 0.30 +++++++++++++++++*++ # peak 112 # SUP 3.31 Upper HA GLU- 67 - HG2 GLU- 67 3.55 18 0.15 0.21 ++++ +++ +++++++++*+ # peak 190 # SUP 4.92 Upper HA ARG+ 70 - HD2 ARG+ 70 3.98 19 0.21 0.31 +++++++++++++++ ++*+ # peak 214 # SUP 5.95 Upper HA GLU- 85 - HG3 GLU- 85 3.50 20 0.26 0.36 ++++++++++++++++*+++ # peak 325 # SUP 3.85 Upper HA GLU- 85 - HG2 GLU- 85 3.52 16 0.17 0.28 +++++++++ + ++*+ + + # peak 326 # SUP 3.59 Upper HA LEU 87 - HG LEU 87 3.76 20 0.31 0.40 +++++*++++++++++++++ # peak 347 # SUP 6.61 Upper HA GLU- 114 - HG2 GLU- 114 3.57 20 0.26 0.32 +++++++++++++++++*++ # peak 504 # SUP 4.02 Upper HA LEU 122 - HG LEU 122 3.41 20 0.30 0.36 ++++++*+++++++++++++ # peak 563 # SUP 6.68 Upper HA LYS+ 80 - HG3 LYS+ 80 4.01 14 0.12 0.22 +* ++ ++ ++++ ++++ # peak 730 # SUP 8.00 Upper HA LEU 118 - QD1 LEU 118 3.88 20 0.20 0.23 ++++++++++++++++++*+ # peak 886 # SUP 5.81 Upper HA LEU 118 - QD2 LEU 118 3.19 18 0.22 0.39 ++++++++++++++* ++ + # peak 887 # SUP 5.59 Upper HA LEU 122 - QD1 LEU 122 3.70 20 0.39 0.43 +++++++++++*++++++++ # peak 933 # SUP 5.55 Upper HA LEU 122 - QD2 LEU 122 2.95 20 0.49 0.64 +++++++*++++++++++++ # peak 934 # SUP 6.66 Upper HA GLU- 60 - HG3 GLU- 60 3.55 20 0.53 0.56 ++++++++++++++++*+++ # peak 1324 # SUP 3.72 Upper HA GLN 64 - HG3 GLN 64 3.59 8 0.10 0.29 + + ++ * ++ + # peak 1339 # SUP 6.44 Upper QB ALA 117 - HB2 ASP- 120 4.71 13 0.11 0.19 + + *++++++ + +++ # peak 1490 # SUP 4.00 Upper HA ALA 43 - HB2 LEU 45 3.92 20 0.34 0.61 ++++++++*+++++++++++ # peak 1583 # SUP 3.63 Upper QB ALA 61 - HG LEU 65 4.52 7 0.13 0.66 + + + + *+ + # peak 1599 # SUP 3.91 Upper HA GLN 59 - QB ALA 61 4.73 6 0.07 0.19 + + + *+ + # peak 1604 # SUP 5.37 Upper HG3 GLU- 60 - QB ALA 61 4.38 20 0.29 0.47 +++++++++++++++++*++ # peak 1606 # SUP 3.04 Upper QG GLU- 99 - QG2 ILE 100 4.31 6 0.09 0.32 + + ++ * + # peak 1613 # SUP 6.48 Upper QB ALA 43 - QB ARG+ 46 4.03 12 0.12 0.29 +++ + + ++ * +++ + # peak 1627 # SUP 2.94 Upper HA MET 83 - QE MET 83 3.81 20 0.31 0.40 ++++*+++++++++++++++ # peak 1640 # SUP 6.08 Upper HN GLU- 81 - QE MET 83 5.04 15 0.20 0.46 +*++ +++ +++ ++++ + # peak 1649 # SUP 5.98 Upper QE TYR 52 - QB ALA 61 3.61 8 0.10 0.20 + + + + +++ * # peak 1664 # SUP 4.32 Upper QB ALA 63 - HN LEU 65 4.28 16 0.17 0.30 +* +++++ ++ ++++++ + # peak 1698 # SUP 5.97 Upper HA1 GLY 94 - QB ALA 95 4.67 20 0.23 0.31 ++++++++++++*+++++++ # peak 1715 # SUP 4.80 Upper HA PHE 50 - QB ALA 95 4.56 20 0.25 0.35 ++++++++++++++++*+++ # peak 1717 # SUP 5.31 Upper QG2 VAL 77 - HB3 ARG+ 78 3.62 19 0.16 0.21 ++++++++++++++*++++ # peak 1729 # SUP 9.12 Upper QB GLU- 76 - QG2 VAL 77 3.86 9 0.07 0.17 +++ *++ ++ + # peak 1731 # SUP 5.00 Upper HD2 PRO 75 - QG2 VAL 77 5.28 9 0.08 0.16 +++* ++ + + + # peak 1735 # SUP 5.59 Upper HA GLU- 54 - QG2 THR 56 5.50 13 0.20 0.72 +++ + ++ ++ ++*++ # peak 1764 # SUP 5.73 Upper HN GLN 101 - QB ALA 102 4.30 20 0.23 0.26 +++++++*++++++++++++ # peak 1793 # SUP 4.81 Upper HA GLN 59 - HB3 LEU 62 4.30 13 0.10 0.21 +++++++ +* + + ++ # peak 1873 # SUP 3.97 Upper HG LEU 73 - QE MET 83 4.37 11 0.14 0.36 *+++ + ++ + + ++ # peak 1912 # SUP 2.41 Upper QD1 LEU 73 - HA MET 83 4.90 9 0.11 0.35 +++ + + ++*+ # peak 1924 # SUP 4.64 Upper HA GLU- 99 - HN GLN 101 4.80 20 0.32 0.36 +++++++++++*++++++++ # peak 2032 # SUP 6.55 Upper HB2 HIS 51 - QG GLU- 53 4.88 7 0.10 0.34 + +++ * ++ # peak 2048 # SUP 2.90 Upper HB3 GLU- 53 - QG2 THR 56 4.45 20 0.27 0.34 +++++++++++++*++++++ # peak 2081 # SUP 7.05 Upper QG GLU- 53 - HA GLU- 54 5.38 20 0.34 0.41 +++++++++++++*++++++ # peak 2085 # SUP 5.53 Upper HB THR 56 - HG2 GLU- 60 4.51 20 0.21 0.45 +++++++++++++++++*++ # peak 2104 # SUP 2.00 Upper QD TYR 52 - HD3 PRO 58 5.08 19 0.23 0.41 ++++++++++++ ++++*++ # peak 2161 # SUP 2.00 Upper HG2 GLN 59 - HN GLU- 60 4.61 20 0.29 0.40 +++++++++++++++++*++ # peak 2224 # SUP 6.61 Upper HB3 GLU- 60 - HN ALA 61 3.84 20 0.32 0.37 ++++++++++++++++++*+ # peak 2252 # SUP 5.18 Upper HN GLU- 60 - HA ALA 61 4.86 20 0.40 0.45 +++++++++++++++++*++ # peak 2256 # SUP 4.78 Upper HG LEU 62 - HN ALA 63 5.25 16 0.15 0.23 ++++++*++++ + ++++ # peak 2299 # SUP 7.16 Upper HN LEU 62 - HG LEU 62 4.04 13 0.11 0.20 ++* ++++++ + +++ # peak 2300 # SUP 7.86 Upper QD2 LEU 62 - HN ALA 116 4.63 16 0.21 0.34 +++++++++++ * ++++ # peak 2314 # SUP 4.67 Upper HA ALA 61 - HB2 GLN 64 4.48 10 0.10 0.24 + +++ + ++ *+ + # peak 2330 # SUP 3.95 Upper HB2 GLN 64 - HG3 GLN 64 2.93 9 0.05 0.13 + + *+ + +++ + # peak 2334 # SUP 5.88 Upper HN GLN 64 - HB2 LEU 65 5.50 17 0.24 0.41 +++++++ ++++++ ++* + # peak 2389 # SUP 7.76 Upper HN GLN 64 - HG LEU 65 5.50 7 0.23 0.73 + + + + +* + # peak 2392 # SUP 7.96 Upper QD1 LEU 65 - QG ARG+ 66 5.43 8 0.08 0.25 + ++ + * + + + # peak 2413 # SUP 5.32 Upper QG ARG+ 66 - HG2 GLU- 67 4.96 6 0.08 0.25 + + + * + + # peak 2456 # SUP 5.94 Upper QG ARG+ 66 - HG3 GLU- 67 5.35 15 0.13 0.25 *+++++ +++ +++++ + # peak 2459 # SUP 5.61 Upper QB GLU- 67 - QD2 LEU 68 4.35 18 0.20 0.48 ++++++++++++++ +*++ # peak 2463 # SUP 6.73 Upper HN LEU 65 - HG2 GLU- 67 5.50 8 0.10 0.28 + + + + +*+ + # peak 2478 # SUP 0.99 Upper QD1 LEU 68 - HG2 GLN 71 5.09 9 0.11 0.28 + + + * + +++ + # peak 2497 # SUP 2.47 Upper HG3 GLN 64 - QD1 LEU 68 5.12 9 0.08 0.24 + ++*+ + + ++ # peak 2499 # SUP 1.75 Upper QB ALA 43 - QD2 LEU 68 3.63 12 0.11 0.22 + * ++ ++ + + +++ + # peak 2504 # SUP 0.75 Upper HB3 PHE 47 - QD2 LEU 68 4.78 11 0.10 0.23 ++ ++ + + + + ++* # peak 2508 # SUP 6.42 Upper HN PHE 50 - QD1 LEU 68 4.75 11 0.11 0.28 + +++ + ++ +++ * # peak 2509 # SUP 2.11 Upper QD1 LEU 68 - HN CYS 69 4.34 9 0.10 0.31 + ++ ++ ++ + * # peak 2515 # SUP 6.78 Upper QD2 LEU 68 - HN CYS 69 4.49 9 0.20 0.48 + + + + + +++ * # peak 2535 # SUP 6.74 Upper QD PHE 47 - HB3 CYS 69 5.43 10 0.11 0.28 +++ + + + + *+ + # peak 2542 # SUP 5.27 Upper HA CYS 69 - HB3 LEU 73 4.32 10 0.14 0.37 + + + + +++* + + # peak 2555 # SUP 7.50 Upper HB2 CYS 69 - HB3 LEU 73 4.67 18 0.22 0.48 +++++++ +++ ++++*+++ # peak 2564 # SUP 2.73 Upper HD2 ARG+ 70 - HD2 PRO 75 4.92 20 0.21 0.31 ++++++++++++++*+++++ # peak 2592 # SUP 2.23 Upper HG3 GLN 71 - HN TRP 72 4.78 7 0.06 0.22 +++ + + * + # peak 2626 # SUP 6.15 Upper HB3 ARG+ 74 - HD3 PRO 75 3.99 19 0.18 0.26 ++++++++++++*+ +++++ # peak 2677 # SUP 7.40 Upper HD2 PRO 75 - QD1 LEU 84 4.45 16 0.17 0.30 +*+++ ++++ ++ +++++ # peak 2683 # SUP 3.57 Upper HN LEU 73 - HD3 PRO 75 5.41 13 0.12 0.22 ++ ++* + +++++ ++ # peak 2703 # SUP 2.83 Upper QB GLU- 99 - QD1 ILE 100 3.47 7 0.07 0.19 + *+++ + + # peak 2725 # SUP 5.49 Upper HB VAL 77 - HB3 ARG+ 78 4.52 20 0.26 0.33 +++++++++*++++++++++ # peak 2776 # SUP 7.63 Upper HD3 ARG+ 78 - HA MET 83 5.50 16 0.16 0.26 ++++++++++++ * +++ # peak 2812 # SUP 0.02 Upper QD LYS+ 80 - QD1 LEU 84 4.89 6 0.06 0.26 +++ +* + # peak 2853 # SUP 3.00 Upper HB2 GLU- 81 - HN GLN 82 3.89 18 0.15 0.24 +++++ +*+++++++++++ # peak 2922 # SUP 6.64 Upper QD2 LEU 73 - QB LEU 84 4.37 20 0.57 0.85 +++*++++++++++++++++ # peak 2938 # SUP 7.09 Upper HB3 LEU 73 - HG2 MET 83 5.10 17 0.20 0.32 +++++*++ ++++++++ + # peak 2961 # SUP 5.58 Upper HA LYS+ 80 - HB3 MET 83 4.87 8 0.11 0.47 + + + + * ++ + # peak 2990 # SUP 3.38 Upper QD1 LEU 73 - QD1 LEU 84 2.94 7 0.14 0.53 + + +* + + + # peak 2997 # SUP 6.73 Upper HB2 MET 83 - QB LEU 84 4.39 11 0.15 0.48 ++ + + + +++ + * + # peak 3000 # SUP 5.70 Upper HA PRO 75 - QD1 LEU 84 4.23 14 0.15 0.29 +++++ ++++* + +++ # peak 3007 # SUP 5.01 Upper QB LEU 84 - HN LEU 86 4.14 17 0.18 0.30 ++++++++++++ +*++ + # peak 3009 # SUP 6.53 Upper QB LEU 84 - HN LEU 87 4.64 19 0.18 0.25 +++++*+++++++++ ++++ # peak 3011 # SUP 6.35 Upper HG3 GLU- 85 - QD1 LEU 86 4.33 9 0.15 0.51 + +++ +++ + * # peak 3057 # SUP 3.94 Upper HH2 TRP 72 - HB3 LEU 86 5.13 6 0.05 0.19 *++ + ++ # peak 3072 # SUP 4.24 Upper HN LEU 86 - HG LEU 86 3.77 9 0.26 0.73 + +++ ++* + + # peak 3075 # SUP 7.55 Upper HN ARG+ 103 - QD2 LEU 122 4.35 13 0.13 0.26 +++++++ + * + +++ # peak 3078 # SUP 4.02 Upper QD2 LEU 122 - HN ARG+ 124 3.73 6 0.09 0.41 + +*++ + # peak 3079 # SUP 2.58 Upper HZ2 TRP 72 - QD1 LEU 86 4.97 18 0.22 0.35 +++++ +++++++ +++++* # peak 3081 # SUP 3.52 Upper QB LEU 84 - QD1 LEU 87 3.34 7 0.08 0.24 +++ * ++ + # peak 3117 # SUP 6.30 Upper QB LEU 84 - HA VAL 88 4.74 8 0.09 0.28 + + + * ++ + + # peak 3138 # SUP 3.17 Upper QG ARG+ 66 - QG2 VAL 88 3.77 20 0.31 0.51 +++*++++++++++++++++ # peak 3144 # SUP 4.59 Upper QB ARG+ 66 - QG1 VAL 88 3.42 15 0.17 0.38 +++++ +++*+++ +++ # peak 3147 # SUP 5.50 Upper QG2 VAL 88 - HG2 PRO 112 3.79 20 0.28 0.45 +++++++++++++++*++++ # peak 3149 # SUP 4.10 Upper HA CYS 69 - QG2 VAL 88 4.31 20 0.29 0.51 +++++++++*++++++++++ # peak 3150 # SUP 2.42 Upper QD1 LEU 93 - HA GLN 105 4.06 7 0.07 0.14 ++ + +++* # peak 3279 # SUP 3.38 Upper HN LEU 93 - HG LEU 93 3.99 9 0.10 0.25 + +*+++ + + + # peak 3285 # SUP 9.20 Upper QB ALA 95 - HG LEU 96 3.98 17 0.15 0.25 +++ +++++ +*+++++ ++ # peak 3310 # SUP 5.07 Upper HN LEU 96 - QD2 LEU 96 3.78 14 0.13 0.31 ++++++ ++ ++++*+ # peak 3347 # SUP 10.00 Upper QD1 LEU 96 - HN GLN 105 5.36 12 0.11 0.20 + ++*++++ ++ + + # peak 3359 # SUP 3.00 Upper HB2 PRO 97 - QD1 ILE 100 4.46 15 0.33 0.49 +++++++ +++ + + +*+ # peak 3396 # SUP 3.87 Upper HD2 PRO 97 - QG2 ILE 100 3.93 15 0.26 0.38 +++++++ +++ + + *++ # peak 3412 # SUP 7.04 Upper QD TYR 52 - QD1 ILE 100 4.57 19 0.24 0.34 +++++++++++++ *+++++ # peak 3486 # SUP 1.18 Upper HN LEU 96 - HA GLN 101 5.26 20 0.21 0.29 ++++++++++++++*+++++ # peak 3521 # SUP 7.95 Upper HN ILE 100 - HB2 GLN 101 4.36 20 0.22 0.28 +++++++++++++*++++++ # peak 3532 # SUP 6.02 Upper HA ARG+ 103 - QQG VAL 104 4.17 20 0.19 0.27 ++++++++++++++++++*+ # peak 3578 # SUP 5.98 Upper HA GLN 101 - HB VAL 104 4.49 13 0.11 0.17 ++++ + ++++*++ + # peak 3598 # SUP 2.79 Upper QG GLN 107 - QD1 LEU 118 3.51 8 0.09 0.28 + +++ + + + * # peak 3618 # SUP 4.52 Upper QQG VAL 104 - QG ARG+ 108 4.14 17 0.16 0.29 +++ +++ ++++++++*+ + # peak 3629 # SUP 5.69 Upper QQG VAL 104 - HD3 ARG+ 108 3.96 6 0.06 0.15 ++ + *+ + # peak 3640 # SUP 6.10 Upper QD1 LEU 62 - HG2 PRO 112 5.45 8 0.07 0.13 ++* ++ + ++ # peak 3750 # SUP 6.62 Upper QD1 LEU 89 - HD2 PRO 112 5.03 12 0.21 0.42 + + +++ ++*++++ # peak 3775 # SUP 3.32 Upper HG3 GLU- 113 - HN GLU- 114 4.72 7 0.09 0.18 + + ++ *++ # peak 3819 # SUP 6.74 Upper HG2 GLU- 113 - QB ALA 116 5.23 6 0.07 0.12 + + + * ++ # peak 3838 # SUP 2.25 Upper HN GLU- 114 - HG3 GLU- 114 4.08 19 0.22 0.32 *++++++++++++++++ ++ # peak 3864 # SUP 6.30 Upper HN GLY 110 - HG3 GLU- 114 5.03 11 0.12 0.26 + ++ ++ *++ ++ + # peak 3866 # SUP 5.16 Upper HA GLU- 114 - HN ALA 116 3.86 14 0.11 0.19 ++ ++++*+++ + +++ # peak 3874 # SUP 5.73 Upper HN GLU- 113 - HA GLU- 114 4.70 20 0.35 0.49 ++++++++++++++*+++++ # peak 3875 # SUP 6.68 Upper HA GLU- 53 - HN ALA 55 3.55 9 0.09 0.17 + + +*+ ++ + + # peak 3905 # SUP 2.95 Upper QB GLN 107 - QD2 LEU 118 3.78 7 0.11 0.40 ++ + *+++ # peak 3933 # SUP 2.88 Upper QB GLN 107 - QD1 LEU 118 3.62 11 0.14 0.41 + ++ ++++ + * ++ # peak 3935 # SUP 2.93 Upper HG12 ILE 100 - QG1 VAL 119 4.18 17 0.23 0.44 +*+++++++++ + +++++ # peak 3953 # SUP 0.75 Upper HB2 LEU 122 - QD2 LEU 122 3.02 20 0.15 0.17 ++++++*+++++++++++++ # peak 4012 # SUP 7.14 Upper QD2 LEU 122 - QB ARG+ 123 3.58 14 0.14 0.25 ++++++ ++ + + + ++* # peak 4039 # SUP 4.97 Upper HA PRO 98 - HG3 GLN 101 4.72 20 0.24 0.29 +*++++++++++++++++++ # peak 4094 # SUP 4.12 Upper HN LEU 96 - HG3 GLN 101 5.37 20 0.24 0.31 +++*++++++++++++++++ # peak 4101 # SUP 5.49 Upper HG3 GLN 101 - HN ARG+ 103 5.29 19 0.19 0.39 + ++++++++++++++++*+ # peak 4102 # SUP 4.83 Upper HN GLN 101 - HG3 GLN 101 4.36 20 0.15 0.16 ++++++++++++++++++*+ # peak 4105 # SUP 10.00 Upper HG2 GLN 101 - HN ALA 102 4.68 13 0.13 0.27 + +++ + +++ + ++*+ # peak 4108 # SUP 7.00 Upper HN GLN 101 - HG2 GLN 101 4.08 20 0.16 0.17 ++++++++++++++++*+++ # peak 4109 # SUP 9.97 Upper QE TYR 52 - HB THR 56 4.75 20 0.27 0.36 ++++++*+++++++++++++ # peak 47 # SUP 5.50 Upper HN ARG+ 44 - HD1 TRP 72 5.26 17 0.16 0.57 +++++ +++ +++++++ *+ # peak 54 # SUP 3.25 Upper QE TYR 52 - HN ILE 100 5.27 20 0.28 0.38 ++++++++++++++++*+++ # peak 56 # SUP 1.98 Upper HZ2 TRP 72 - HB3 LEU 86 4.98 20 0.33 0.48 ++++++++++++++++++*+ # peak 191 # SUP 4.39 Upper HB3 TRP 72 - HZ3 TRP 72 5.23 20 0.23 0.33 +++++++++++++++++*++ # peak 214 # SUP 5.42 Upper QB ALA 43 - HD1 TRP 72 4.04 20 0.30 0.47 ++++++++++++++++*+++ # peak 223 # SUP 6.34 Upper QD TYR 52 - QB ALA 95 4.80 18 0.19 0.34 ++++++++*+++ ++++++ # peak 246 # SUP 5.25 Upper QD PHE 47 - QD1 LEU 65 5.03 15 0.17 0.35 ++ ++ + +++++* ++++ # peak 304 # SUP 4.06 Angle PHI GLN 64 282.00 302.00 8 3.98 8.61 + + + + + +* + Angle PSI VAL 77 331.00 355.00 18 7.32 11.37 ++++ +++++++++++ +*+ Angle PSI SER 79 155.00 175.00 14 6.47 9.83 + ++ +* ++++++ +++ Angle PHI LYS+ 80 291.00 311.00 10 5.48 10.75 ++ ++++* + + + Angle PSI LYS+ 80 312.00 332.00 13 5.81 11.16 ++*++ +++ +++ ++ Angle PSI GLU- 81 310.00 330.00 14 7.08 12.83 + + +++ +++*+++++ Angle PHI GLN 82 284.00 304.00 7 3.35 9.85 + + * + ++ + Angle PHI MET 83 285.00 305.00 18 7.49 13.37 +++++++++ ++++*+++ + Angle PHI LEU 84 287.00 307.00 9 4.27 8.39 +++ + + ++* + Angle PSI LEU 84 308.00 328.00 7 4.37 8.30 + *+ +++ + Angle PHI GLU- 85 285.00 305.00 20 7.74 10.27 +++++++++++++++*++++ Angle PSI GLU- 85 306.00 326.00 15 7.16 13.91 ++++++ +++ ++ +++ * Angle PSI LEU 86 309.00 329.00 15 5.54 7.76 ++ ++++ ++ +++++* + Angle PHI LEU 87 283.00 303.00 20 12.92 17.04 +++++++++++++*++++++ Angle PHI VAL 88 282.00 302.00 19 12.46 18.81 +++++++++*+ ++++++++ Angle PSI PRO 97 132.20 154.90 20 18.51 19.95 ++++++++++++++++++*+ Angle PSI PRO 98 314.00 332.00 20 7.52 8.45 ++++++++++++++++++*+ Angle PHI GLU- 99 284.00 304.00 19 5.83 6.50 ++ ++++*++++++++++++ Angle PHI ILE 100 287.00 307.00 20 8.69 10.28 +++++++++++++++*++++ Angle PSI ALA 116 310.00 330.00 13 5.17 8.03 ++ ++ ++ ++ ++++* Angle PSI ALA 117 310.00 330.00 15 5.39 7.08 +++ ++ *+ ++++++++ Angle PSI LEU 118 312.00 332.00 10 3.82 7.60 + ++ *+ +++++ 175 violated distance constraints. 22 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.27 +/- 0.05 A (0.20..0.38 A) Average heavy atom RMSD to mean : 0.73 +/- 0.05 A (0.64..0.82 A)