Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.99 132 30.5 0.59 3 9.2 0.30 4 122.2 8.60 2 8.50 129 30.8 0.60 3 10.6 0.32 3 114.3 6.55 3 8.65 126 31.0 0.58 3 11.6 0.31 3 107.1 6.57 4 8.78 127 30.8 0.59 4 10.7 0.29 6 132.9 8.04 5 9.02 123 30.7 0.75 4 11.0 0.31 4 119.7 7.52 6 9.23 124 32.1 0.77 5 10.9 0.30 3 124.2 7.73 7 9.52 126 33.0 0.59 6 9.9 0.28 6 125.9 7.81 8 9.59 130 32.0 0.84 6 11.8 0.33 2 107.4 6.84 9 9.73 143 33.5 0.61 5 12.7 0.28 4 103.9 7.94 10 9.81 138 34.1 0.74 2 10.9 0.26 4 105.7 7.34 11 9.98 128 33.2 0.73 3 11.2 0.28 7 147.5 8.13 12 10.01 140 34.7 0.55 3 10.1 0.28 4 124.8 6.99 13 10.02 144 32.6 0.67 4 11.8 0.27 6 140.1 8.78 14 10.37 133 35.3 0.81 2 9.6 0.27 6 122.0 6.60 15 10.59 134 35.2 0.66 4 11.0 0.24 4 127.1 7.41 16 10.59 131 34.5 0.57 4 11.1 0.31 5 129.3 8.25 17 10.64 153 36.1 0.52 4 11.7 0.26 6 155.2 8.01 18 10.65 141 35.0 0.57 5 12.6 0.28 5 132.9 9.75 19 10.72 147 36.7 0.65 2 11.1 0.27 5 142.1 9.12 20 10.74 125 33.0 0.69 6 12.0 0.35 5 124.2 8.75 Ave 9.76 134 33.2 0.65 4 11.1 0.29 5 125.4 7.84 +/- 0.81 8 1.9 0.09 1 0.9 0.03 1 13.6 0.87 Min 7.99 123 30.5 0.52 2 9.2 0.24 2 103.9 6.55 Max 10.74 153 36.7 0.84 6 12.7 0.35 7 155.2 9.75 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 VAL 42 - HN LEU 71 4.46 6 0.08 0.25 + + ++ *+ # peak 435 # SUP 2.32 Upper HA THR 46 - HN THR 77 4.23 14 0.16 0.32 +++++ + ++ + ++++* # peak 462 # SUP 0.99 HN THR 77 - HA GLN 90 # SUP 0.02 Upper HA TRP 87 - HN ILE 89 4.23 15 0.12 0.20 +*++ ++++ +++ ++++ # peak 494 # SUP 0.88 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN ILE 103 - HN LEU 104 4.36 6 0.09 0.29 ++ +++ * # peak 535 # SUP 6.68 Upper HN LYS+ 111 - HN LYS+ 112 4.02 20 0.31 0.34 +++++++++++++++*++++ # peak 556 # SUP 5.44 Upper HB2 LEU 123 - HN ALA 124 4.00 20 0.16 0.26 +++++++++++++++++++* # peak 592 # SUP 4.63 Upper HN LEU 123 - HG LEU 123 3.48 7 0.07 0.35 + ++ ++ + * # peak 596 # SUP 5.52 Upper HN LYS+ 121 - QD1 LEU 123 4.09 20 0.24 0.35 ++++++++*+++++++++++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 4.09 20 0.22 0.34 ++++++*+++++++++++++ # peak 617 # SUP 5.05 HG2 GLN 116 - HN SER 117 # SUP 5.39 Upper HB2 LEU 115 - HN GLN 116 3.32 11 0.10 0.29 ++++ *++ ++ ++ # peak 622 # SUP 7.56 QB GLU- 114 - HN GLN 116 # SUP 4.26 Upper HN LEU 115 - HB2 GLN 116 4.21 17 0.18 0.33 ++++++*+++++++ +++ # peak 628 # SUP 5.23 Upper HN ILE 103 - HG13 ILE 103 3.88 8 0.11 0.39 + ++ + + + +* # peak 635 # SUP 6.23 Upper HB3 MET 96 - HN PHE 97 4.28 20 0.21 0.32 +*++++++++++++++++++ # peak 717 # SUP 6.07 Upper HN GLN 90 - HB3 GLN 90 3.52 14 0.18 0.32 ++++ + ++ *+ +++++ # peak 758 # SUP 5.59 Upper HN GLU- 79 - HB3 GLU- 79 3.30 8 0.08 0.22 + + + + + *++ # peak 805 # SUP 3.81 Upper QD2 LEU 73 - HN LYS+ 74 3.74 20 0.25 0.49 +++++++++++++++*++++ # peak 837 # SUP 6.08 Upper HN LEU 67 - QD1 LEU 67 3.94 11 0.14 0.31 + + ++ ++ ++ *++ # peak 878 # SUP 4.22 Upper HG LEU 63 - HN ALA 64 4.57 12 0.14 0.46 +++ ++ + + ++ * ++ # peak 896 # SUP 6.89 Upper HN LEU 63 - HG LEU 63 3.25 8 0.20 0.61 + *++ +++ + # peak 906 # SUP 7.53 Upper HN ILE 56 - QG1 ILE 56 3.91 20 0.15 0.22 ++++++++++*+++++++++ # peak 937 # SUP 5.39 Upper HN ARG+ 54 - HB2 ARG+ 54 3.24 16 0.19 0.28 +++ +++++ ++*+++ ++ # peak 944 # SUP 6.43 Upper HN CYS 50 - HN CYS 53 4.70 17 0.19 0.29 *++ ++++++++ ++++++ # peak 973 # SUP 0.75 Upper HG2 GLN 30 - HN LEU 31 4.31 14 0.11 0.18 ++ ++++ + +++ ++ + * # peak 996 # SUP 6.95 HB3 ASN 28 - HN LEU 31 # SUP 1.53 Upper HB VAL 41 - HN VAL 42 4.25 10 0.09 0.21 + + ++++ * +++ # peak 1019 # SUP 5.13 Upper QD1 LEU 40 - HN VAL 42 4.47 16 0.16 0.28 ++++++ + +++++ *+++ # peak 1021 # SUP 0.94 Upper HG LEU 40 - HN VAL 41 3.62 7 0.13 0.42 +* ++ + + + # peak 1027 # SUP 0.02 HN VAL 41 - HG LEU 73 # SUP 0.02 HN VAL 41 - HB3 LEU 67 # SUP 0.02 Upper HG2 GLN 30 - HE21 GLN 30 3.93 20 0.22 0.23 ++++++++++++++++*+++ # peak 1066 # SUP 4.43 Upper HN GLN 30 - HB3 GLN 30 3.23 8 0.07 0.19 + ++ + +* + + # peak 1079 # SUP 6.81 Upper HN GLN 30 - HG LEU 31 4.18 10 0.13 0.50 + + ++ + +*+ + + # peak 1080 # SUP 5.91 Upper HN GLU- 29 - HB2 GLU- 29 3.18 15 0.21 0.33 +++*++ + ++ + +++ ++ # peak 1084 # SUP 5.63 Upper HN LYS+ 33 - HG2 LYS+ 33 3.65 14 0.16 0.84 + ++*+++++++ ++ + # peak 1099 # SUP 4.32 Upper HN ASN 28 - HG3 GLU- 29 4.57 13 0.13 0.29 + ++ + +++ + ++* ++ # peak 1127 # SUP 3.80 HB2 GLU- 25 - HN ASN 28 # SUP 0.98 Upper HE1 TRP 27 - QG2 VAL 43 3.83 13 0.13 0.31 +++++ +++++ + + * # peak 1140 # SUP 0.73 HE1 TRP 27 - QD2 LEU 31 # SUP 1.29 Upper HB2 HIS 22 - HN THR 23 4.46 9 0.09 0.15 +* +++++ + + # peak 1156 # SUP 5.05 Upper HN ILE 119 - QB ALA 120 3.89 6 0.07 0.14 + + ++ +* # peak 1183 # SUP 3.77 HG LEU 115 - HN ILE 119 # SUP 1.25 HB3 LEU 115 - HN ILE 119 # SUP 0.82 Upper HN GLN 17 - HN VAL 18 4.21 20 0.20 0.26 ++++++++++++*+++++++ # peak 1195 # SUP 5.67 Upper HN ASP- 44 - QD PHE 60 4.46 16 0.14 0.26 ++++++ ++ +++ +++*+ # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper QB LEU 98 - HN ILE 103 4.29 6 0.09 0.29 + ++* ++ # peak 1224 # SUP 1.73 Upper HN LYS+ 81 - QB ALA 84 4.11 8 0.10 0.27 + ++ * + + + + # peak 1233 # SUP 0.75 Upper HB3 PHE 59 - HN PHE 60 3.64 7 0.08 0.27 + +*++ ++ # peak 1275 # SUP 4.00 Upper HG3 LYS+ 33 - HN ALA 34 3.24 7 0.16 0.53 ++ *+ ++ + # peak 1294 # SUP 5.76 Upper HA ASP- 78 - HN LEU 80 3.98 18 0.23 0.46 ++++++++++++++ *+ ++ # peak 1304 # SUP 2.82 HA THR 23 - HN LEU 80 # SUP 0.73 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper QE LYS+ 33 - HN ALA 34 4.17 8 0.10 0.29 *+ + + ++ + + # peak 1305 # SUP 5.14 HB2 ASP- 76 - HN LEU 80 # SUP 2.32 HB2 ASP- 78 - HN LEU 80 # SUP 2.72 Upper HA VAL 18 - QG2 VAL 18 2.97 9 0.09 0.22 + ++ + *+ + ++ # peak 72 # SUP 4.15 Upper HA ILE 19 - QD1 ILE 19 2.85 15 0.19 0.49 + ++ +++++++* ++++ # peak 89 # SUP 4.70 QG2 VAL 18 - HA ILE 19 # SUP 4.93 Upper HB ILE 19 - QD1 ILE 19 2.73 19 0.20 0.29 +++*++++++++++ +++++ # peak 94 # SUP 3.97 Upper HA VAL 24 - QG1 VAL 24 2.90 14 0.21 0.31 +++ ++ ++ ++ +*++ + # peak 137 # SUP 3.41 Upper HA GLU- 25 - HG3 GLU- 25 3.15 20 0.24 0.42 ++++++++++*+++++++++ # peak 144 # SUP 3.72 Upper HB2 GLU- 25 - HG3 GLU- 25 2.53 14 0.17 0.25 +++ ++++ + +*+ +++ # peak 161 # SUP 3.90 Upper HA GLN 30 - HB3 GLN 30 2.91 9 0.07 0.14 + ++ + *+ + ++ # peak 210 # SUP 5.23 Upper HA LEU 31 - HB2 LEU 31 2.88 20 0.14 0.14 +++++++++++++++*++++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.33 18 0.21 0.26 +++++*++++++ ++++++ # peak 227 # SUP 5.94 Upper HA LEU 31 - QD1 LEU 31 3.32 19 0.18 0.26 ++++++++++++++++*++ # peak 228 # SUP 4.82 Upper HA LYS+ 33 - QD LYS+ 33 3.61 16 0.18 0.45 + + ++*+++++++ ++++ # peak 273 # SUP 5.07 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 8 0.06 0.17 + +++ *++ + # peak 296 # SUP 4.55 Upper HA LYS+ 38 - HG3 LYS+ 38 3.28 9 0.12 0.26 + + + +++ ++ * # peak 351 # SUP 6.33 Upper HA LYS+ 38 - QD LYS+ 38 3.64 11 0.10 0.19 + ++ ++ ++++ + * # peak 352 # SUP 5.75 Upper HA VAL 41 - HB VAL 41 2.87 16 0.12 0.15 ++++ +++++++* ++++ # peak 402 # SUP 4.00 Upper HA ARG+ 54 - HB2 ARG+ 54 2.64 8 0.09 0.23 +++ + + *+ + # peak 539 # SUP 4.87 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.81 9 0.06 0.14 ++ +*+ ++ + + # peak 865 # SUP 5.85 Upper HB2 LEU 80 - QD1 LEU 80 2.96 7 0.07 0.26 + +++ * + + # peak 945 # SUP 4.65 Upper HA THR 94 - HB THR 94 2.93 16 0.11 0.13 +++++ +++ ++*+++++ # peak 1091 # SUP 2.43 Upper HA LYS+ 99 - HG3 LYS+ 99 3.22 12 0.13 0.27 + + +*+++++ + + + # peak 1160 # SUP 6.44 Upper HB2 GLU- 100 - HG2 GLU- 100 2.80 20 0.23 0.26 +++++++++++*++++++++ # peak 1207 # SUP 3.25 Upper HA LYS+ 102 - HG3 LYS+ 102 3.69 7 0.09 0.25 + *+ + + + + # peak 1232 # SUP 5.05 Upper HG2 LYS+ 102 - QE LYS+ 102 2.99 7 0.08 0.23 +* + + + ++ # peak 1246 # SUP 4.42 HG LEU 40 - QE LYS+ 99 # SUP 1.57 Upper HA LEU 104 - HG LEU 104 3.32 9 0.10 0.27 + *+++ + + + + # peak 1269 # SUP 5.77 Upper HA LEU 104 - QD1 LEU 104 3.43 14 0.13 0.30 +++ ++++ +++++ + * # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.87 10 0.12 0.28 ++ + +++++ *+ # peak 1309 # SUP 5.08 Upper HA LYS+ 111 - HD3 LYS+ 111 4.02 13 0.12 0.32 + + + + + ++*++++ + # peak 1375 # SUP 6.21 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.65 17 0.17 0.20 ++ +++++++* + ++++++ # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.52 17 0.13 0.17 ++ +++*++++ + ++++++ # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.80 15 0.21 0.31 ++*+ ++ +++++++++ # peak 1460 # SUP 6.11 Upper HB2 LEU 115 - HG LEU 115 2.85 7 0.06 0.18 ++ ++ + +* # peak 1468 # SUP 6.25 Upper HA LEU 115 - QD2 LEU 115 3.00 7 0.17 0.48 ++ ++ * ++ # peak 1477 # SUP 7.35 Upper HA GLN 116 - HB2 GLN 116 2.85 19 0.16 0.19 +++++* +++++++++++++ # peak 1483 # SUP 5.31 Upper HB2 GLN 116 - HG2 GLN 116 2.53 15 0.16 0.41 ++++ +*++ +++ +++ + # peak 1489 # SUP 5.47 Upper HA ILE 119 - QD1 ILE 119 3.23 18 0.33 0.48 +++ ++ ++++*++++++++ # peak 1502 # SUP 5.89 Upper QG2 ILE 119 - HG12 ILE 119 2.95 20 0.23 0.29 ++++++++++++++++*+++ # peak 1517 # SUP 6.19 Upper HA LEU 123 - HG LEU 123 3.46 18 0.20 0.25 *+++++ ++++ ++++++++ # peak 1579 # SUP 5.42 Upper HB2 LEU 123 - QD2 LEU 123 2.94 12 0.11 0.20 + + ++ + ++ *+ +++ # peak 1587 # SUP 4.75 Upper HB3 LEU 123 - QD1 LEU 123 2.97 18 0.16 0.21 ++++++ ++++ +*++++++ # peak 1636 # SUP 5.84 Upper HB3 MET 92 - HB3 PRO 93 3.34 12 0.14 0.27 + + *++ + +++ + ++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper QD1 ILE 19 - HG2 GLN 30 3.73 6 0.07 0.37 +*+ + + + # peak 2263 # SUP 1.93 Upper HN VAL 18 - QG1 VAL 18 3.53 8 0.08 0.17 + ++ + + + * + # peak 2318 # SUP 5.49 Upper HA SER 82 - HN SER 85 3.61 15 0.13 0.23 *+ +++++ ++ ++ ++++ # peak 2403 # SUP 1.83 Upper HA THR 26 - HB2 GLU- 29 3.15 13 0.11 0.32 + +++ + ++ + ++* ++ # peak 2409 # SUP 1.29 HB2 GLU- 25 - HA THR 26 # SUP 3.57 Upper HB3 TRP 27 - HN ASN 28 3.69 20 0.21 0.31 +++++++++++++++++++* # peak 2431 # SUP 5.76 Upper HA ASN 28 - HN GLN 30 3.89 17 0.14 0.21 ++++++++++++ +*+ ++ # peak 2433 # SUP 4.64 Upper HN GLN 30 - HG3 GLN 30 3.55 12 0.12 0.31 + ++ +++++ *++ + # peak 2453 # SUP 6.17 Upper HN LEU 31 - HB3 LEU 31 3.43 19 0.11 0.14 ++++++++++++++++ ++* # peak 2463 # SUP 7.11 Upper HB3 LEU 31 - HN GLN 32 3.60 9 0.09 0.21 ++ ++ + * + ++ # peak 2464 # SUP 5.90 HB3 LEU 31 - HN ALA 34 # SUP 1.30 Upper HE22 GLN 30 - QD2 LEU 31 3.73 19 0.21 0.30 ++++++++*++++++++++ # peak 2477 # SUP 3.20 Upper HA LYS+ 33 - HG2 LYS+ 33 3.68 18 0.14 0.19 +++++++*+++++++++ + # peak 2491 # SUP 5.68 Upper QG2 ILE 56 - HA ALA 110 3.28 18 0.19 0.30 *+++ +++++ +++++++++ # peak 2494 # SUP 0.02 HA PHE 55 - QG2 ILE 56 # SUP 0.02 HA THR 46 - QG2 ILE 56 # SUP 0.02 Upper QG2 ILE 56 - HN ALA 57 3.38 18 0.13 0.18 ++++++ *+++++++++ ++ # peak 2496 # SUP 4.66 Upper QB GLU- 36 - HN SER 37 3.52 6 0.05 0.12 * + ++ + + # peak 2520 # SUP 3.72 Upper HN LYS+ 38 - HG3 LYS+ 38 3.74 9 0.07 0.18 +* ++ +++ + + # peak 2532 # SUP 5.54 HN SER 37 - HG3 LYS+ 38 # SUP 4.60 Upper QB ALA 91 - HN MET 92 3.18 12 0.08 0.17 ++++* ++ +++ + + # peak 2542 # SUP 3.03 Upper HA LEU 40 - QD1 LEU 40 3.69 20 0.26 0.37 ++++++++++++*+++++++ # peak 2544 # SUP 4.63 Upper HG LEU 40 - QG2 VAL 70 3.38 6 0.10 0.36 +* ++ + + # peak 2556 # SUP 3.48 Upper QD2 LEU 40 - QG2 VAL 70 3.16 11 0.10 0.24 + + ++ ++ + + ++* # peak 2558 # SUP 4.49 Upper QG2 VAL 41 - QB LEU 98 3.07 17 0.17 0.30 +++++ +++++*++ ++++ # peak 2573 # SUP 3.36 Upper QG1 VAL 41 - HN LEU 98 3.68 12 0.12 0.27 * ++ ++++ +++ ++ # peak 2577 # SUP 2.92 Upper QG2 VAL 42 - HN VAL 43 3.79 12 0.12 0.28 + ++ +++ ++++ +* # peak 2585 # SUP 5.17 Upper HB2 PHE 45 - QG2 THR 77 3.68 10 0.11 0.24 + + +++ +++ * + # peak 2606 # SUP 2.20 Upper QB ALA 47 - QB CYS 50 3.51 20 0.28 0.40 +++++++++++++*++++++ # peak 2627 # SUP 4.48 Upper HB3 PRO 52 - HD3 PRO 93 3.73 17 0.15 0.26 ++++++++ + +++++ ++* # peak 2632 # SUP 1.50 HB3 PRO 52 - HB3 CYS 53 # SUP 4.24 Upper HN ILE 56 - QD1 ILE 56 3.44 6 0.08 0.24 + + ++ +* # peak 2695 # SUP 4.58 Upper QD1 ILE 56 - HN LYS+ 112 3.63 19 0.16 0.35 +++ ++*+++++++++++++ # peak 2696 # SUP 1.74 Upper QB ALA 57 - HD3 PRO 58 3.12 20 0.18 0.25 ++++*+++++++++++++++ # peak 2713 # SUP 3.30 Upper QB ALA 84 - HA SER 85 3.22 16 0.20 0.37 ++ ++*++++ ++++ +++ # peak 2747 # SUP 0.02 HB THR 77 - QB ALA 84 # SUP 0.02 QB ALA 84 - HA ASP- 86 # SUP 0.02 QB ALA 84 - HA TRP 87 # SUP 0.02 Upper HN ASP- 62 - HB2 LEU 63 4.13 16 0.21 0.32 ++++++ ++ +*++ + +++ # peak 2771 # SUP 4.54 Upper HN LEU 63 - QD1 LEU 63 3.55 7 0.10 0.37 + +++ ++ * # peak 2779 # SUP 6.58 Upper QB ALA 61 - QB ALA 64 3.78 13 0.12 0.26 ++* + + + ++ +++++ # peak 2787 # SUP 1.22 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.20 QB ALA 64 - HG LEU 73 # SUP 1.95 Upper HA VAL 18 - QB ALA 64 3.63 7 0.10 0.28 + *+ + +++ # peak 2791 # SUP 1.74 Upper HB VAL 24 - HN GLU- 25 3.37 7 0.07 0.30 + + ++ + + * # peak 2834 # SUP 5.85 HB2 PRO 68 - HN ASN 69 # SUP 6.15 Upper QG1 VAL 70 - HZ PHE 72 3.74 19 0.27 0.51 ++++++++++++*++++ ++ # peak 2864 # SUP 2.18 QG1 VAL 70 - QD PHE 72 # SUP 2.99 Upper HN LEU 71 - QD2 LEU 71 3.79 6 0.08 0.33 ++ ++* + # peak 2873 # SUP 6.72 Upper HB3 PHE 72 - QD2 LEU 73 3.48 6 0.06 0.23 + + ++ +* # peak 2880 # SUP 5.65 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper HB2 GLU- 79 - HN LEU 80 3.34 14 0.12 0.19 ++ ++ *+++ ++++ + + # peak 2910 # SUP 5.28 Upper HN GLN 90 - HB2 GLN 90 3.89 17 0.17 0.22 ++*+++++ +++++++++ # peak 2912 # SUP 5.59 Upper HN GLU- 79 - QG LYS+ 81 3.76 7 0.08 0.16 + + ++ *+ + # peak 2921 # SUP 0.76 Upper HA ILE 89 - HN GLN 90 2.90 8 0.08 0.26 ++ * ++ + + + # peak 2958 # SUP 6.36 Upper HB ILE 89 - QD1 ILE 89 3.02 18 0.16 0.18 ++++ ++++++++ +*++++ # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.56 19 0.20 0.30 +++ ++++++++++*+++++ # peak 2968 # SUP 5.15 Upper HB3 PHE 95 - QG2 VAL 107 3.86 20 0.47 0.60 +*++++++++++++++++++ # peak 3039 # SUP 2.08 Upper QD1 LEU 63 - HB3 PHE 95 3.63 14 0.15 0.38 +++*+ +++ ++ + +++ # peak 3040 # SUP 0.95 Upper QG1 VAL 42 - HB3 PHE 95 3.64 10 0.12 0.30 ++ * ++ + + + ++ # peak 3041 # SUP 0.75 Upper HB2 MET 96 - HN PHE 97 3.88 19 0.27 0.45 + +++++*++++++++++++ # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.86 20 0.29 0.43 ++++++++++++++*+++++ # peak 3077 # SUP 3.48 Upper HN LEU 98 - HG LEU 98 3.68 7 0.13 0.56 + * +++++ # peak 3086 # SUP 3.89 Upper QB LYS+ 102 - HN ILE 103 3.62 7 0.04 0.14 + ++ * + + + # peak 3109 # SUP 5.47 Upper HA LYS+ 102 - HB ILE 103 4.02 20 0.27 0.51 +++++++++++++++*++++ # peak 3132 # SUP 4.76 Upper HN LEU 104 - QD1 LEU 104 3.85 13 0.12 0.29 +++ ++ *++++ +++ # peak 3140 # SUP 6.84 HN PHE 72 - QD1 LEU 73 # SUP 4.28 Upper QG2 VAL 107 - QD1 LEU 115 3.57 11 0.11 0.25 ++ +++++ * +++ # peak 3182 # SUP 1.08 Upper HN VAL 107 - QG1 VAL 107 3.28 13 0.12 0.24 + +++ + ++ ++ ++*+ # peak 3192 # SUP 3.84 Upper QG2 VAL 107 - HB3 LYS+ 111 3.07 7 0.05 0.16 + ++ ++ *+ # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.69 Upper HN LEU 115 - HB3 LEU 115 3.18 12 0.17 0.31 ++*+ ++ +++ +++ # peak 3247 # SUP 7.52 Upper QE PHE 95 - HB2 LEU 115 3.60 9 0.08 0.18 +*++ + + ++ + # peak 3249 # SUP 1.31 Upper HB2 LEU 115 - HN GLN 116 3.26 11 0.11 0.25 ++++ *++ ++ ++ # peak 3250 # SUP 7.56 HN GLU- 114 - HB2 LEU 115 # SUP 4.16 Upper HN LEU 115 - HG LEU 115 3.75 8 0.27 0.77 +*+ ++ + ++ # peak 3254 # SUP 7.65 Upper QE PHE 59 - QD2 LEU 115 2.83 6 0.12 0.50 + ++ * ++ # peak 3259 # SUP 2.92 HN PHE 59 - QD2 LEU 115 # SUP 0.53 Upper HA THR 118 - HB THR 118 2.90 20 0.16 0.16 ++++++*+++++++++++++ # peak 3290 # SUP 3.12 Upper HA THR 118 - HN ILE 119 3.47 8 0.09 0.13 + +++ ++ + * # peak 3293 # SUP 5.92 Upper HA THR 118 - HB THR 118 2.78 20 0.23 0.23 +++++++++++++*++++++ # peak 3295 # SUP 3.12 HB THR 118 - HA ILE 119 # SUP 4.99 Upper HN ILE 119 - QD1 ILE 119 3.60 19 0.21 0.32 +++++++++++++++++ +* # peak 3327 # SUP 6.93 Upper HN LEU 80 - HB2 LEU 80 3.55 11 0.12 0.34 +++++ ++*+ + + # peak 3360 # SUP 6.33 Upper HN LEU 80 - HB3 LEU 80 3.26 8 0.09 0.29 +++++ + + * # peak 3361 # SUP 6.29 Upper QD2 LEU 115 - HG3 GLN 116 3.77 14 0.10 0.21 ++++ ++++ ++* +++ # peak 3383 # SUP 6.80 Upper HB3 HIS 22 - HD2 HIS 22 3.63 14 0.11 0.21 + ++ ++ *+++ ++++ + # peak 57 # SUP 3.11 Upper QD PHE 45 - HB2 MET 96 4.36 14 0.16 0.29 ++*++++ + ++++ ++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 PRO 52 3.87 20 0.14 0.28 ++++++++++*+++++++++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.81 16 0.17 0.44 +++++ ++++*+ +++++ # peak 119 # SUP 2.17 Upper QE PHE 95 - HB VAL 107 4.22 20 0.21 0.35 ++++++++++++++++*+++ # peak 128 # SUP 2.86 Upper QD PHE 60 - QB ALA 64 3.38 12 0.11 0.21 ++++ +*+ ++ ++ + # peak 139 # SUP 1.67 Upper QD PHE 59 - HA ILE 119 3.99 20 0.26 0.37 ++++++++++++++*+++++ # peak 150 # SUP 1.50 Upper QD1 LEU 67 - QD PHE 72 4.11 10 0.11 0.30 ++ + + ++ + *++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.13 16 0.18 0.38 + + + +++++++*+++++ # peak 187 # SUP 5.29 Upper HA TRP 87 - HD1 TRP 87 4.08 9 0.11 0.22 ++ + ++ + + *+ # peak 222 # SUP 4.15 Upper HA TRP 49 - HE3 TRP 49 4.28 20 0.25 0.37 ++++*+++++++++++++++ # peak 231 # SUP 1.93 HE3 TRP 49 - HA CYS 50 # SUP 1.12 Upper QG1 VAL 42 - QD PHE 95 3.78 12 0.14 0.27 + + *++ ++++ + ++ # peak 248 # SUP 0.75 Upper QG2 THR 118 - HD2 HIS 122 2.86 7 0.09 0.22 + ++ ++ + * # peak 258 # SUP 0.99 Angle PSI THR 39 117.00 143.00 15 6.25 8.60 * +++ + ++++++ ++++ Angle PHI LEU 40 256.00 292.00 14 5.77 8.25 * +++ + ++++ + ++ ++ Angle PSI CYS 53 308.00 328.00 16 6.47 9.75 ++ + ++ +++++++ +*++ Angle PSI LYS+ 111 112.00 174.00 19 6.51 9.12 +++++++++++++ ++++*+ 163 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.49 +/- 0.12 A (0.35..0.86 A) Average heavy atom RMSD to mean : 0.92 +/- 0.12 A (0.78..1.33 A)