Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.45 113 29.3 0.51 4 9.8 0.25 4 134.5 9.64 2 8.73 115 29.9 0.51 5 11.2 0.30 6 153.7 9.52 3 8.85 107 29.0 0.83 3 10.6 0.23 4 116.7 8.69 4 8.96 110 29.4 0.86 4 10.6 0.21 5 119.6 8.35 5 8.98 103 28.4 0.86 4 10.9 0.23 7 140.7 9.19 6 9.06 113 30.2 0.52 5 11.8 0.28 5 117.9 6.39 7 9.49 112 30.1 0.80 6 11.7 0.29 3 115.2 6.75 8 9.73 126 32.5 0.58 6 11.9 0.26 5 120.5 7.21 9 9.80 123 31.7 0.57 5 12.9 0.32 5 137.7 8.59 10 9.93 133 33.7 0.57 3 12.0 0.24 6 150.1 9.23 11 9.96 136 33.3 0.91 4 11.5 0.26 6 133.7 8.46 12 10.01 136 32.9 0.65 4 12.2 0.27 5 135.3 8.53 13 10.12 117 31.9 0.71 4 11.1 0.29 4 123.8 7.55 14 10.14 124 31.3 0.85 5 13.5 0.25 6 149.0 8.35 15 10.23 123 31.7 0.70 8 12.4 0.29 7 130.8 10.21 16 10.32 125 31.9 0.87 3 12.3 0.27 6 142.4 8.05 17 10.39 118 32.0 0.61 4 12.0 0.28 8 147.8 9.70 18 10.54 126 34.8 0.66 4 11.5 0.24 4 117.9 6.97 19 10.64 139 33.6 0.73 5 11.4 0.28 7 133.1 8.00 20 10.75 132 34.3 0.56 5 14.9 0.28 6 143.6 9.12 Ave 9.75 122 31.6 0.69 5 11.8 0.27 5 133.2 8.43 +/- 0.68 10 1.8 0.13 1 1.1 0.03 1 12.1 1.02 Min 8.45 103 28.4 0.51 3 9.8 0.21 3 115.2 6.39 Max 10.75 139 34.8 0.91 8 14.9 0.32 8 153.7 10.21 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 70 - QE PHE 72 4.33 7 0.10 0.70 ++ + *+ ++ # peak 428 # SUP 1.50 Upper HA THR 46 - HN THR 77 4.20 12 0.12 0.22 ++ + + + * + +++++ # peak 462 # SUP 0.02 HN THR 77 - HA GLN 90 # SUP 0.02 Upper HN LEU 80 - HN LYS+ 81 3.81 9 0.09 0.32 + ++ + +*++ + # peak 465 # SUP 5.01 Upper HA TRP 87 - HN ILE 89 4.20 11 0.10 0.29 ++++ +++++ * + # peak 494 # SUP 0.87 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN LYS+ 111 - HN LYS+ 112 3.99 20 0.32 0.42 +++++++++++*++++++++ # peak 556 # SUP 5.44 Upper HB2 LEU 123 - HN ALA 124 3.97 18 0.20 0.32 ++++++++*+ ++++++ ++ # peak 592 # SUP 4.65 Upper HN LEU 123 - HG LEU 123 3.45 13 0.17 0.56 ++ +++++ ++ ++*+ # peak 596 # SUP 5.52 Upper HN LYS+ 121 - HD2 LYS+ 121 2.82 7 0.07 0.16 + +*+ + + + # peak 610 # SUP 5.65 QB ALA 120 - HN LYS+ 121 # SUP 3.11 Upper HN LYS+ 121 - QD1 LEU 123 4.07 18 0.22 0.36 +++++*+++++++++++ + # peak 612 # SUP 2.21 Upper HN ILE 103 - HG13 ILE 103 3.86 20 0.31 0.48 ++++++++*+++++++++++ # peak 635 # SUP 6.25 Upper HN LYS+ 106 - QG2 THR 118 4.55 8 0.09 0.23 ++ * + ++ + + # peak 650 # SUP 2.18 Upper QD1 ILE 56 - HN LYS+ 112 3.88 8 0.08 0.24 + ++ ++ + * + # peak 681 # SUP 1.74 Upper QG1 VAL 107 - HN GLU- 114 4.67 6 0.06 0.25 + + ++ + * # peak 694 # SUP 1.10 HD3 LYS+ 112 - HN GLU- 114 # SUP 1.82 Upper HB VAL 41 - HN LEU 98 3.95 13 0.20 0.52 + +* ++ +++ ++ ++ + # peak 708 # SUP 4.43 HN LEU 98 - HG12 ILE 103 # SUP 2.19 Upper HB3 MET 96 - HN PHE 97 4.25 11 0.14 0.31 + +++ +* ++ + ++ # peak 717 # SUP 6.07 Upper QD1 ILE 89 - HN MET 96 4.36 20 0.21 0.39 +++*++++++++++++++++ # peak 726 # SUP 0.75 Upper HB2 GLN 90 - HN ALA 91 4.22 7 0.05 0.14 * + ++++ + # peak 743 # SUP 4.97 Upper HA ILE 89 - HN GLN 90 2.90 7 0.07 0.16 + + *+ + + + # peak 755 # SUP 6.31 Upper HN GLN 90 - HB3 GLN 90 3.50 19 0.25 0.30 + +*++++++++++++++++ # peak 758 # SUP 5.59 Upper HN TRP 87 - QB ALA 88 4.38 12 0.11 0.16 ++ ++ +*+++ + + + # peak 773 # SUP 2.15 Upper QB ALA 47 - HN THR 77 4.22 8 0.08 0.24 + * ++ + ++ + # peak 827 # SUP 2.31 Upper HN VAL 75 - HB VAL 75 3.26 7 0.06 0.31 + + + + + +* # peak 832 # SUP 4.39 HG3 LYS+ 74 - HN VAL 75 # SUP 6.16 Upper QG2 VAL 43 - HN LEU 73 4.43 14 0.15 0.38 +++++ ++*++ + + ++ # peak 846 # SUP 2.08 Upper HG LEU 71 - HN PHE 72 4.11 16 0.24 0.39 + + ++++++++++++*+ # peak 849 # SUP 0.02 QG2 THR 39 - HN PHE 72 # SUP 0.02 HG13 ILE 19 - HN PHE 72 # SUP 0.02 Upper HG LEU 63 - HN ALA 64 4.54 12 0.18 0.49 +++ +* +++ ++++ # peak 896 # SUP 6.87 Upper HN ILE 56 - QG1 ILE 56 3.88 20 0.17 0.20 +++++++++*++++++++++ # peak 937 # SUP 5.37 Upper HN CYS 50 - HN CYS 53 4.67 20 0.17 0.27 +++*++++++++++++++++ # peak 973 # SUP 0.75 Upper QG1 VAL 43 - HN ASP- 44 4.17 19 0.21 0.28 +++++*+++ ++++++++++ # peak 1008 # SUP 4.17 Upper HN VAL 43 - HA MET 96 4.48 7 0.09 0.18 + + * ++++ # peak 1011 # SUP 1.50 Upper HN GLN 30 - HG LEU 31 4.15 7 0.15 0.64 + +*+ ++ + # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.70 Upper HN GLU- 29 - HB2 GLU- 29 3.15 19 0.31 0.38 ++++++++++*++++++ ++ # peak 1084 # SUP 5.49 Upper HN ASN 28 - HG3 GLU- 29 4.54 13 0.13 0.27 + + ++++ ++++ +*+ # peak 1127 # SUP 3.46 HB2 GLU- 25 - HN ASN 28 # SUP 0.99 Upper HN TRP 27 - QG2 VAL 75 4.40 19 0.22 0.37 +++ ++++++++++++*+++ # peak 1137 # SUP 0.83 Upper QD1 ILE 19 - HN CYS 21 4.35 20 0.28 0.41 ++++++++*+++++++++++ # peak 1169 # SUP 0.87 HN CYS 21 - QD2 LEU 73 # SUP 0.94 QG2 VAL 18 - HN CYS 21 # SUP 0.18 Upper HN ILE 119 - QB ALA 120 3.86 12 0.11 0.17 *++ +++++ +++ + # peak 1183 # SUP 3.76 HG LEU 115 - HN ILE 119 # SUP 1.24 HB3 LEU 115 - HN ILE 119 # SUP 1.23 Upper HN ILE 19 - HG12 ILE 19 3.73 13 0.13 0.33 +++++* ++ ++ ++ + # peak 1188 # SUP 6.14 HN ILE 19 - HG LEU 73 # SUP 1.04 Upper HN GLN 17 - HN VAL 18 4.18 20 0.23 0.24 +++++++++++++++++*++ # peak 1195 # SUP 5.65 Upper HN LYS+ 81 - QB ALA 84 4.08 14 0.13 0.21 +++ ++ + *++ ++++ + # peak 1233 # SUP 0.75 Upper QD1 LEU 73 - HN LYS+ 74 4.49 14 0.15 0.32 + + ++ +++*++ ++++ # peak 1242 # SUP 5.11 Upper HB3 PHE 59 - HN PHE 60 3.61 13 0.16 0.31 + ++ ++ + +++++*+ # peak 1275 # SUP 4.00 Upper HA THR 23 - HN LEU 80 3.95 15 0.26 0.50 ++++ ++ ++ +*+++++ # peak 1304 # SUP 0.02 HA ASP- 78 - HN LEU 80 # SUP 0.02 HN ALA 34 - HA VAL 41 # SUP 0.02 HA PHE 45 - HN LEU 80 # SUP 0.02 Upper HA VAL 18 - QG2 VAL 18 2.98 7 0.06 0.20 *+ ++ +++ # peak 72 # SUP 4.15 Upper HA VAL 24 - QG1 VAL 24 2.91 10 0.14 0.30 ++ ++ ++ + + * + # peak 137 # SUP 3.41 Upper HA GLU- 25 - HG3 GLU- 25 3.16 20 0.26 0.39 +++++++++++++++++++* # peak 144 # SUP 3.72 Upper HB2 GLU- 25 - HG3 GLU- 25 2.54 11 0.13 0.24 ++ ++++ ++++ * # peak 161 # SUP 3.92 Upper HA LEU 31 - HB2 LEU 31 2.88 17 0.13 0.14 +++++++++++ * +++++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.33 14 0.16 0.27 ++++++++ +* ++ ++ # peak 227 # SUP 5.94 Upper HA LEU 31 - QD1 LEU 31 3.32 11 0.12 0.31 ++ + ++++ + *++ # peak 228 # SUP 4.82 Upper HA LYS+ 38 - HG3 LYS+ 38 3.28 12 0.12 0.28 + + ++ + ++ ++++* # peak 351 # SUP 6.36 Upper HA LYS+ 38 - QD LYS+ 38 3.64 8 0.08 0.22 + + +* +++ + # peak 352 # SUP 5.75 Upper HA VAL 41 - HB VAL 41 2.87 7 0.05 0.15 + * + + ++ + # peak 402 # SUP 4.00 Upper HA ARG+ 54 - HB2 ARG+ 54 2.64 20 0.21 0.27 +++++++++++++++++*++ # peak 539 # SUP 5.01 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.82 6 0.05 0.14 ++ + ++ * # peak 865 # SUP 5.85 Upper HA THR 94 - HB THR 94 2.94 20 0.12 0.13 ++++++++++++++++++*+ # peak 1091 # SUP 2.43 Upper HB3 GLU- 100 - HG2 GLU- 100 2.41 8 0.10 0.25 + + + * + ++ + # peak 1205 # SUP 3.25 Upper HB2 GLU- 100 - HG2 GLU- 100 2.80 20 0.24 0.26 ++++++++++++++++++*+ # peak 1207 # SUP 3.25 Upper HA LEU 104 - HG LEU 104 3.33 9 0.10 0.42 *+ + + + ++ + + # peak 1269 # SUP 5.82 Upper HA LEU 104 - QD1 LEU 104 3.43 17 0.17 0.28 ++++++++*++ ++ ++++ # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.87 8 0.09 0.25 ++ + +* + ++ # peak 1309 # SUP 5.05 Upper HA LYS+ 111 - HD3 LYS+ 111 4.02 14 0.13 0.48 +++ +++ ++* +++ ++ # peak 1375 # SUP 6.21 Upper HA LYS+ 111 - HG2 LYS+ 111 3.44 9 0.12 0.58 ++++ *+ ++ + # peak 1384 # SUP 7.31 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.66 17 0.16 0.21 +++++ +++*++++++++ # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.52 17 0.13 0.22 +++++ +++*++++++++ # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.81 13 0.19 0.29 ++++ *++++ + + + + # peak 1460 # SUP 6.22 Upper HB2 LEU 115 - HG LEU 115 2.85 7 0.06 0.18 + ++ + + * + # peak 1468 # SUP 5.97 Upper HA GLN 116 - HB2 GLN 116 2.85 19 0.18 0.20 +++++++++++++++++ +* # peak 1483 # SUP 5.31 Upper HB2 GLN 116 - HG2 GLN 116 2.53 12 0.11 0.30 + ++++ +++ ++* + # peak 1489 # SUP 5.48 Upper HA ILE 119 - QD1 ILE 119 3.23 18 0.39 0.49 +++++ ++ ++++*++++++ # peak 1502 # SUP 5.88 Upper QG2 ILE 119 - HG12 ILE 119 2.95 20 0.26 0.29 +++++++++++++++++++* # peak 1517 # SUP 6.16 Upper HA LEU 123 - HG LEU 123 3.46 16 0.20 0.73 ++ ++ ++ + +++++++*+ # peak 1579 # SUP 5.42 Upper HB2 LEU 123 - QD2 LEU 123 2.94 11 0.11 0.24 ++ ++ + +++ + *+ # peak 1587 # SUP 4.75 Upper HB3 LEU 123 - QD1 LEU 123 2.97 15 0.15 0.23 ++ ++ ++ +++++++*+ # peak 1636 # SUP 5.85 Upper HA PHE 45 - HB VAL 75 3.61 7 0.08 0.39 + + + + + +* # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.20 7 0.13 0.49 * + + + + ++ # peak 2234 # SUP 4.39 Upper QG1 VAL 75 - HN ASP- 76 3.35 7 0.27 0.91 + + + * + ++ # peak 2238 # SUP 4.97 Upper HZ PHE 45 - QG2 VAL 75 3.30 9 0.10 0.19 *+ + ++++ ++ # peak 2240 # SUP 0.75 HZ3 TRP 27 - QG2 VAL 75 # SUP 0.99 Upper HB3 MET 92 - HB3 PRO 93 3.35 20 0.24 0.40 +++++++++++++*++++++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper QG2 VAL 18 - HA ALA 61 2.84 9 0.10 0.27 * + +++ ++ ++ # peak 2315 # SUP 0.99 Upper QG1 VAL 18 - HN LYS+ 74 3.46 7 0.08 0.22 +* + + +++ # peak 2319 # SUP 0.99 Upper QG2 VAL 18 - QD PHE 60 3.08 7 0.07 0.19 ++ + ++ + * # peak 2321 # SUP 1.03 Upper QG2 ILE 19 - HG2 GLN 30 3.77 7 0.06 0.28 + * + + + + + # peak 2337 # SUP 2.13 Upper HN ILE 19 - HG13 ILE 19 3.68 8 0.10 0.27 + + *++++ + # peak 2342 # SUP 5.82 Upper QD1 ILE 19 - HE22 GLN 30 4.09 10 0.09 0.19 + + + ++ ++* ++ # peak 2345 # SUP 2.23 Upper HA THR 26 - HB2 GLU- 29 3.16 8 0.09 0.34 + + ++* + ++ # peak 2409 # SUP 1.39 HB2 GLU- 25 - HA THR 26 # SUP 3.57 Upper HB3 TRP 27 - HN ASN 28 3.69 20 0.30 0.40 +++++++++++++++++*++ # peak 2431 # SUP 5.76 Upper HA ASN 28 - HN GLN 30 3.90 19 0.19 0.34 ++*+++++++++ +++++++ # peak 2433 # SUP 4.65 Upper HG2 GLN 30 - HE21 GLN 30 3.53 10 0.12 0.36 ++++ ++++ + * # peak 2451 # SUP 4.53 Upper HE22 GLN 30 - QD2 LEU 31 3.74 15 0.17 0.71 + +++ + +++* ++++++ # peak 2477 # SUP 3.20 Upper QG2 ILE 56 - HA ALA 110 3.28 19 0.16 0.26 +++++++++ +++*++++++ # peak 2494 # SUP 0.74 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper QG2 ILE 56 - HN ALA 57 3.38 14 0.14 0.21 ++++ + ++++* ++++ # peak 2496 # SUP 4.66 Upper QB GLU- 36 - HN SER 37 3.52 15 0.10 0.14 +*+++++ + +++++ ++ # peak 2520 # SUP 3.72 Upper HB THR 39 - HN LEU 40 3.78 10 0.10 0.34 ++ + ++ + ++ +* # peak 2536 # SUP 3.98 Upper QB ALA 91 - HN MET 92 3.18 8 0.06 0.15 + +*+ + + + + # peak 2542 # SUP 3.03 Upper HA LEU 40 - QD1 LEU 40 3.69 6 0.10 0.36 + + + + + * # peak 2544 # SUP 4.50 Upper HG LEU 40 - QG2 VAL 70 3.39 9 0.07 0.24 + ++ ++ +*+ + # peak 2556 # SUP 4.39 Upper QD2 LEU 40 - QG2 VAL 70 3.16 18 0.21 0.53 ++++*++++ +++++++++ # peak 2558 # SUP 4.49 Upper HB2 LEU 40 - QD1 LEU 40 2.99 11 0.10 0.22 + ++ + + + + +*++ # peak 2565 # SUP 4.44 Upper QG2 VAL 41 - QB LEU 98 3.08 15 0.13 0.26 ++ +++++ + ++++* ++ # peak 2573 # SUP 3.39 Upper QG1 VAL 41 - HN LEU 98 3.68 7 0.07 0.21 + + * + ++ + # peak 2577 # SUP 0.02 Upper QB ALA 47 - QB CYS 50 3.51 20 0.22 0.37 ++++++*+++++++++++++ # peak 2627 # SUP 4.12 Upper QD PHE 55 - HB ILE 56 4.11 6 0.07 0.18 ++ + *++ # peak 2683 # SUP 2.73 HB ILE 56 - QE PHE 95 # SUP 0.75 Upper HN ILE 56 - QD1 ILE 56 3.45 16 0.15 0.38 + +++*++++ + ++++++ # peak 2695 # SUP 4.58 Upper QB ALA 57 - HD3 PRO 58 3.13 7 0.09 0.19 ++ +*++ + # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 ASP- 62 3.08 6 0.07 0.33 + + + * + + # peak 2761 # SUP 3.83 Upper HN ASP- 62 - HB2 LEU 63 4.14 19 0.27 0.34 +++++*+++ ++++++++++ # peak 2771 # SUP 4.54 Upper QB ALA 61 - QB ALA 64 3.78 7 0.10 0.30 + *+ + + ++ # peak 2787 # SUP 1.20 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.17 QB ALA 64 - HG LEU 73 # SUP 1.71 Upper QG1 VAL 70 - HZ PHE 72 3.74 17 0.21 0.34 *+++++++++++ + ++++ # peak 2864 # SUP 3.05 QG1 VAL 70 - QD PHE 72 # SUP 2.17 Upper HN LEU 71 - QD2 LEU 71 3.80 10 0.13 0.37 + + + +*++ ++ + # peak 2873 # SUP 6.69 Upper HA PHE 72 - HG LEU 73 3.41 14 0.15 0.32 ++ +++ ++ + +++*+ + # peak 2877 # SUP 2.51 Upper HN GLN 90 - HB2 GLN 90 3.90 16 0.17 0.22 + ++++*+ +++++ + +++ # peak 2912 # SUP 5.59 Upper HA GLU- 79 - HN LEU 80 3.22 15 0.23 0.42 +++++ +++++ +++*+ # peak 2914 # SUP 5.23 Upper QD1 LEU 80 - HN LYS+ 81 3.32 15 0.17 0.30 ++*++ ++++++++ + + # peak 2919 # SUP 4.07 HN THR 23 - QD1 LEU 80 # SUP 1.54 Upper HB ILE 89 - QD1 ILE 89 3.02 16 0.13 0.17 +++++++ +++*+ + +++ # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.57 18 0.18 0.32 +* ++ ++++++++++++++ # peak 2968 # SUP 5.15 Upper HB3 PHE 95 - QG2 VAL 107 3.86 17 0.30 0.55 ++++++ +++ + +++*+++ # peak 3039 # SUP 1.73 Upper QD1 LEU 63 - HB3 PHE 95 3.63 8 0.10 0.27 ++ + + + + * + # peak 3040 # SUP 0.98 Upper HB2 MET 96 - HN PHE 97 3.88 10 0.10 0.25 +++ *++ + + ++ # peak 3049 # SUP 6.07 Upper HN PHE 97 - HB3 PHE 97 3.61 6 0.07 0.14 + + ++* + # peak 3073 # SUP 5.20 Upper HA LEU 98 - HN ASP- 105 3.87 17 0.18 0.32 + +++++ ++++ +++++*+ # peak 3077 # SUP 3.53 Upper HN ILE 103 - HG12 ILE 103 3.32 6 0.06 0.16 + + * + + + # peak 3120 # SUP 6.91 Upper HA LYS+ 102 - HB ILE 103 4.03 20 0.26 0.45 ++++++++++++++++*+++ # peak 3132 # SUP 4.76 Upper HN LEU 104 - QD1 LEU 104 3.86 14 0.11 0.20 + ++++ + ++ *+++++ # peak 3140 # SUP 6.84 HN PHE 72 - QD1 LEU 73 # SUP 4.27 Upper QB LYS+ 106 - QG2 VAL 107 3.54 10 0.12 0.29 + *+ +++ ++ + + # peak 3164 # SUP 4.35 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 Upper QG GLU- 114 - HN LEU 115 3.95 8 0.09 0.25 + +++ * ++ + # peak 3238 # SUP 5.53 Upper QG1 VAL 107 - QG GLU- 114 3.16 15 0.13 0.23 +++++++++ ++ ++ * + # peak 3239 # SUP 1.40 Upper HN LEU 115 - HB3 LEU 115 3.18 10 0.08 0.17 +++ + +*+ + + + # peak 3247 # SUP 6.62 Upper QE PHE 59 - QD2 LEU 115 2.83 7 0.11 0.43 + ++ + + * + # peak 3259 # SUP 2.86 Upper HA SER 117 - HN ALA 120 3.66 6 0.08 0.17 + + ++ * + # peak 3274 # SUP 1.01 HE21 GLN 116 - HA SER 117 # SUP 2.10 Upper HA THR 118 - HB THR 118 2.90 20 0.16 0.17 ++++++*+++++++++++++ # peak 3290 # SUP 3.12 Upper HA THR 118 - HN ILE 119 3.47 9 0.09 0.13 + + + + + ++ *+ # peak 3293 # SUP 5.91 Upper HA THR 118 - HB THR 118 2.79 20 0.22 0.22 ++++++++*+++++++++++ # peak 3295 # SUP 3.12 HB THR 118 - HA ILE 119 # SUP 4.99 Upper HN ILE 119 - QD1 ILE 119 3.60 19 0.27 0.36 +++++++++*+++++++ ++ # peak 3327 # SUP 6.93 Upper QD2 LEU 115 - HG3 GLN 116 3.77 12 0.11 0.38 + + ++ + +++ +++* # peak 3383 # SUP 6.80 Upper QD PHE 45 - HB2 MET 96 4.55 8 0.09 0.18 + ++ +* + + + # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 PRO 52 4.04 19 0.20 0.26 ++*+++++++++++ +++++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.98 20 0.26 0.33 +++++++*++++++++++++ # peak 119 # SUP 2.14 Upper QE PHE 95 - HB VAL 107 4.41 14 0.32 0.66 +++++ + ++*+++++ # peak 128 # SUP 2.86 HB3 PHE 45 - QE PHE 95 # SUP 0.24 HB3 ASP- 62 - QE PHE 95 # SUP 0.23 Upper QD PHE 97 - QG1 VAL 107 3.60 15 0.15 0.26 +++ + ++++*++ + +++ # peak 144 # SUP 0.99 Upper QD PHE 59 - HA ILE 119 4.16 20 0.29 0.40 +++++++++++++++*++++ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.80 Upper QD1 LEU 67 - QD PHE 72 4.28 10 0.14 0.46 ++ ++ + + + * ++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.31 10 0.12 0.37 + ++ ++++ + +* # peak 187 # SUP 5.18 Upper HA TRP 49 - HE3 TRP 49 4.47 12 0.13 0.23 +++ * ++ ++ + +++ # peak 231 # SUP 1.90 HE3 TRP 49 - HA CYS 50 # SUP 1.19 Upper HD2 HIS 122 - QD1 LEU 123 4.26 6 0.07 0.52 + + + + + * # peak 257 # SUP 4.53 HD2 HIS 122 - QD2 LEU 123 # SUP 3.99 Upper QG2 THR 118 - HD2 HIS 122 2.99 10 0.12 0.27 +* ++++ + + ++ # peak 258 # SUP 0.98 Angle PSI THR 39 117.00 143.00 20 7.34 10.21 ++++++++++++++*+++++ Angle PHI LEU 40 256.00 292.00 17 6.75 9.64 *+++++++++ ++ +++++ Angle PSI SER 48 322.00 342.00 16 5.71 7.41 + + +++ +++ +++++++* Angle PSI VAL 70 114.00 134.00 6 3.80 7.28 + + + ++ * Angle PSI ALA 120 308.00 328.00 9 5.17 9.70 ++ ++++ + * + 144 violated distance constraints. 5 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.46 +/- 0.09 A (0.35..0.72 A) Average heavy atom RMSD to mean : 0.91 +/- 0.11 A (0.74..1.25 A)