Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.46 116 28.0 0.46 2 10.0 0.24 5 141.7 8.03 2 8.00 133 29.8 0.53 1 10.3 0.20 7 131.6 7.39 3 8.29 118 29.1 0.53 2 10.5 0.23 7 153.9 10.55 4 8.36 124 29.2 0.56 1 11.6 0.24 9 153.7 9.31 5 8.44 111 28.4 0.63 3 10.9 0.25 10 151.4 8.82 6 9.14 117 29.9 0.67 3 12.3 0.24 7 139.6 7.12 7 9.25 127 30.0 0.64 6 11.8 0.30 8 146.2 9.68 8 9.44 125 30.9 0.60 3 11.0 0.28 8 163.6 9.45 9 9.54 119 30.7 0.76 6 12.1 0.30 7 156.6 7.94 10 9.77 127 30.5 0.55 7 12.8 0.32 11 169.2 8.02 11 9.82 126 33.3 0.73 3 10.3 0.23 4 112.4 9.01 12 10.16 144 33.2 0.70 4 12.0 0.29 8 180.4 11.70 13 10.20 139 32.9 0.74 6 11.7 0.24 5 150.5 7.55 14 10.20 137 34.0 0.57 6 12.7 0.29 8 169.5 9.49 15 10.31 135 32.6 1.12 3 10.3 0.29 9 163.0 7.93 16 10.34 118 31.1 0.67 4 13.1 0.37 8 147.9 7.86 17 10.37 136 33.3 0.71 1 12.0 0.29 8 175.3 10.52 18 10.64 137 34.8 0.62 5 12.9 0.29 9 152.9 8.43 19 10.74 130 33.0 0.54 5 14.5 0.30 7 156.9 6.62 20 10.76 135 32.4 0.79 7 12.0 0.31 9 164.3 8.92 Ave 9.56 128 31.4 0.66 4 11.7 0.28 8 154.0 8.72 +/- 0.96 9 1.9 0.14 2 1.1 0.04 2 15.2 1.25 Min 7.46 111 28.0 0.46 1 10.0 0.20 4 112.4 6.62 Max 10.76 144 34.8 1.12 7 14.5 0.37 11 180.4 11.70 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 HB THR 23 - HN GLU- 25 3.52 7 0.07 0.24 + + ++ + * + # peak 324 # SUP 2.47 HA THR 23 - HN GLU- 25 # SUP 2.91 Upper HN VAL 42 - HN LEU 71 4.46 8 0.12 0.27 + * + ++ ++ + # peak 435 # SUP 2.33 Upper HA THR 46 - HN THR 77 4.24 15 0.14 0.20 ++*++++ ++++ + +++ # peak 462 # SUP 1.22 Upper HA TRP 87 - HN ILE 89 4.23 9 0.08 0.19 +* + ++ + +++ # peak 494 # SUP 0.88 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN LYS+ 99 - HN LYS+ 102 3.42 6 0.10 0.48 + + ++ *+ # peak 523 # SUP 0.59 Upper HN ILE 103 - HN LEU 104 4.37 7 0.09 0.23 + + +++ *+ # peak 535 # SUP 6.67 Upper HN LYS+ 111 - HN LYS+ 112 4.02 20 0.28 0.39 *+++++++++++++++++++ # peak 556 # SUP 5.44 Upper HB2 LEU 123 - HN ALA 124 4.01 14 0.13 0.24 +++*+++ +++++ + + # peak 592 # SUP 4.57 Upper HN LEU 123 - HG LEU 123 3.48 8 0.07 0.40 + + * + + +++ # peak 596 # SUP 5.52 Upper HB3 LYS+ 121 - HN HIS 122 3.53 6 0.06 0.22 ++ + + *+ # peak 606 # SUP 6.53 HD2 LYS+ 121 - HN HIS 122 # SUP 6.88 Upper HN LYS+ 121 - QD1 LEU 123 4.10 20 0.18 0.31 ++++++++++*+++++++++ # peak 612 # SUP 2.21 Upper HN ILE 103 - HG13 ILE 103 3.89 14 0.18 0.37 + + ++ +*+++ +++++ # peak 635 # SUP 6.23 Upper HN LYS+ 106 - QG2 THR 118 4.59 14 0.11 0.21 ++++++ + + ++*+ + + # peak 650 # SUP 2.23 Upper QG1 VAL 107 - HN GLU- 114 4.71 13 0.17 0.42 + +++++ ++ + *+++ # peak 694 # SUP 1.06 HD3 LYS+ 112 - HN GLU- 114 # SUP 1.79 Upper HB VAL 41 - HN LEU 98 3.98 7 0.12 0.45 + + ++ +* + # peak 708 # SUP 5.50 HN LEU 98 - HG12 ILE 103 # SUP 1.99 Upper HB3 MET 96 - HN PHE 97 4.28 9 0.11 0.28 + ++ + +++ * + # peak 717 # SUP 6.07 Upper QD1 ILE 89 - HN MET 96 4.39 10 0.08 0.15 ++ + +*+ ++ + + # peak 726 # SUP 1.50 Upper HN GLN 90 - HB3 GLN 90 3.53 16 0.19 0.30 +++ +++ + ++++++ +*+ # peak 758 # SUP 5.58 Upper QD1 ILE 89 - HN GLN 90 4.34 7 0.05 0.16 + + + * + ++ # peak 760 # SUP 5.74 Upper HG LEU 63 - HN ALA 64 4.57 15 0.19 0.48 ++++ ++ ++ ++ ++* ++ # peak 896 # SUP 6.87 Upper HN LEU 63 - HG LEU 63 3.25 6 0.14 0.71 + ++ + *+ # peak 906 # SUP 7.58 Upper HN ILE 56 - QG1 ILE 56 3.91 19 0.19 0.27 ++++++++ +*+++++++++ # peak 937 # SUP 5.18 Upper HN ARG+ 54 - HB2 ARG+ 54 3.25 19 0.15 0.20 ++++++++++*++++++ ++ # peak 944 # SUP 6.34 Upper HN CYS 50 - HN CYS 53 4.71 20 0.29 0.73 ++++++++++*+++++++++ # peak 973 # SUP 0.75 Upper HN ASP- 44 - HB2 LEU 73 4.48 8 0.10 0.26 + ++++ * ++ # peak 1005 # SUP 2.72 Upper HN ASP- 44 - HB2 LYS+ 74 4.62 8 0.11 0.33 + + +*+ ++ + # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.37 Upper QG1 VAL 43 - HN ASP- 44 4.21 13 0.13 0.26 + ++ +++++ ++*++ # peak 1008 # SUP 4.17 Upper HN VAL 43 - HA MET 96 4.52 6 0.07 0.19 *+ + ++ + # peak 1011 # SUP 1.50 Upper QD1 LEU 40 - HN VAL 42 4.48 11 0.12 0.23 + + +++ ++ *++ + # peak 1021 # SUP 0.94 Upper HG LEU 40 - HN VAL 41 3.62 7 0.16 0.56 + * + + + + + # peak 1027 # SUP 3.87 Upper HN LYS+ 33 - HG2 LYS+ 33 3.65 15 0.14 0.21 +++ ++++ ++++++* + # peak 1099 # SUP 4.33 Upper HN ASN 35 - HB2 ASN 35 3.14 9 0.13 0.39 *+ ++ + +++ + # peak 1116 # SUP 5.53 Upper HN ASN 28 - HG3 GLU- 29 4.58 8 0.09 0.22 +* + + + + ++ # peak 1127 # SUP 3.80 HB2 GLU- 25 - HN ASN 28 # SUP 1.04 Upper HN ILE 119 - QB ALA 120 3.89 9 0.10 0.13 +++ ++* ++ + # peak 1183 # SUP 3.76 HG LEU 115 - HN ILE 119 # SUP 0.99 HB3 LEU 115 - HN ILE 119 # SUP 0.87 Upper HN GLN 17 - HN VAL 18 4.21 20 0.20 0.22 ++++++++++++++*+++++ # peak 1195 # SUP 5.65 Upper HN ASP- 44 - QD PHE 60 4.46 16 0.16 0.29 +++ + ++++*++++ +++ # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper HN LYS+ 81 - QB ALA 84 4.12 11 0.12 0.30 + +++ ++ +*+++ # peak 1233 # SUP 0.75 Upper QB ALA 64 - HN PHE 72 4.54 7 0.06 0.23 + * + ++ ++ # peak 1240 # SUP 2.59 Upper HA ASP- 78 - HN LEU 80 3.98 16 0.14 0.32 +++ ++ * ++++++++++ # peak 1304 # SUP 2.86 HA THR 23 - HN LEU 80 # SUP 0.74 Upper QE LYS+ 33 - HN ALA 34 4.18 11 0.13 0.29 ++ ++ + +*+++ + # peak 1305 # SUP 5.14 HB2 ASP- 76 - HN LEU 80 # SUP 2.27 HB2 ASP- 78 - HN LEU 80 # SUP 3.36 Upper HA ILE 19 - HG12 ILE 19 3.45 6 0.08 0.22 + ++ + *+ # peak 87 # SUP 5.31 Upper HB ILE 19 - QD1 ILE 19 2.74 9 0.10 0.25 ++ +++ + + *+ # peak 94 # SUP 4.13 Upper HA VAL 24 - QG1 VAL 24 2.91 12 0.17 0.30 ++*++ + ++++++ # peak 137 # SUP 3.41 Upper HA GLU- 25 - HG3 GLU- 25 3.16 20 0.22 0.39 +++++++*++++++++++++ # peak 144 # SUP 3.72 Upper HB2 GLU- 25 - HG3 GLU- 25 2.54 15 0.18 0.24 ++ ++++ ++*++++ + + # peak 161 # SUP 3.86 Upper HA GLU- 29 - HB2 GLU- 29 2.69 19 0.31 0.33 ++ +++++*+++++++++++ # peak 193 # SUP 4.76 Upper HA LEU 31 - HB2 LEU 31 2.89 19 0.13 0.13 ++++++++ +++++++*+++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.34 16 0.18 0.29 ++++++++ + ++++*++ # peak 227 # SUP 5.94 Upper HA LEU 31 - QD1 LEU 31 3.33 13 0.16 0.34 ++ +++++++++ +* # peak 228 # SUP 4.83 Upper HA LYS+ 33 - QD LYS+ 33 3.62 15 0.13 0.20 +++ ++++ ++++*++ + # peak 273 # SUP 5.03 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 14 0.11 0.16 ++ ++++ + ++++ + +* # peak 296 # SUP 4.55 Upper HA LYS+ 38 - HG3 LYS+ 38 3.29 11 0.10 0.19 ++++*++ ++++ # peak 351 # SUP 6.32 Upper HA LYS+ 38 - QD LYS+ 38 3.65 9 0.08 0.18 ++++ * ++++ # peak 352 # SUP 5.74 Upper HA VAL 41 - HB VAL 41 2.88 13 0.09 0.14 ++++ ++ + *+++ + + # peak 402 # SUP 4.00 Upper HA ARG+ 54 - HB2 ARG+ 54 2.65 19 0.15 0.19 +++++++*+++++++++ ++ # peak 539 # SUP 5.12 Upper HA LEU 73 - QD1 LEU 73 3.88 7 0.06 0.16 + + +* ++ + # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.90 9 0.24 0.57 + +*++ +++ + # peak 831 # SUP 5.90 Upper HA LYS+ 74 - QE LYS+ 74 2.78 10 0.16 0.47 + * + ++++++ + # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.82 12 0.13 0.24 + + + + *++++ +++ # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - QE LYS+ 74 3.15 7 0.09 0.26 + + + + + * + # peak 883 # SUP 4.62 Upper HA LEU 80 - QD1 LEU 80 3.41 7 0.09 0.29 ++ + * + + + # peak 942 # SUP 5.18 Upper HA THR 94 - HB THR 94 2.94 7 0.09 0.13 *+ + ++++ # peak 1091 # SUP 2.43 Upper HA GLU- 100 - HG2 GLU- 100 3.49 6 0.06 0.30 + + ++ +* # peak 1206 # SUP 4.72 Upper HB2 GLU- 100 - HG2 GLU- 100 2.81 13 0.15 0.25 + + + ++*+ ++ ++++ # peak 1207 # SUP 3.24 Upper HA LYS+ 102 - HG3 LYS+ 102 3.70 6 0.06 0.26 + ++ + *+ # peak 1232 # SUP 5.05 Upper HA LEU 104 - HG LEU 104 3.33 10 0.09 0.18 + +++ *++ + + + # peak 1269 # SUP 5.73 Upper HA LEU 104 - QD1 LEU 104 3.44 16 0.13 0.19 ++ ++++ ++++++ ++*+ # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.88 6 0.06 0.24 + *+++ + # peak 1309 # SUP 5.09 Upper HA LYS+ 111 - HD3 LYS+ 111 4.03 11 0.12 0.43 * +++ + + +++ ++ # peak 1375 # SUP 6.21 Upper HA LYS+ 111 - HG2 LYS+ 111 3.44 7 0.09 0.15 + *+ ++ + + # peak 1384 # SUP 7.31 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.66 18 0.17 0.21 *++++ + ++++++++++++ # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.53 18 0.13 0.22 *++++ + ++++++++++++ # peak 1413 # SUP 6.06 Upper HA LYS+ 112 - HG3 LYS+ 112 3.43 11 0.09 0.17 +++*+++ + ++ + # peak 1422 # SUP 5.76 Upper HA GLU- 114 - QG GLU- 114 2.98 6 0.06 0.19 * + ++ + + # peak 1454 # SUP 3.46 QG GLU- 114 - HA LEU 115 # SUP 4.35 Upper HA LEU 115 - QD1 LEU 115 3.81 17 0.20 0.29 +++++++++++ *+ ++++ # peak 1460 # SUP 6.20 Upper HA GLN 116 - HB2 GLN 116 2.86 18 0.16 0.19 ++++++++++++ +*++++ # peak 1483 # SUP 5.00 Upper HB2 GLN 116 - HG2 GLN 116 2.54 18 0.21 0.50 ++++++++++ *+++++++ # peak 1489 # SUP 5.15 Upper QG2 ILE 119 - HG12 ILE 119 2.96 20 0.27 0.28 *+++++++++++++++++++ # peak 1517 # SUP 6.10 Upper HA LEU 123 - HG LEU 123 3.47 17 0.19 0.28 +++++ + ++++ +++++*+ # peak 1579 # SUP 5.42 Upper HB2 LEU 123 - QD2 LEU 123 2.95 11 0.10 0.18 + +*+ + ++ + + ++ # peak 1587 # SUP 4.75 Upper HB3 LEU 123 - QD1 LEU 123 2.98 17 0.14 0.19 ++*++ + ++++ +++++++ # peak 1636 # SUP 5.82 Upper HZ PHE 45 - QG2 VAL 75 3.31 9 0.08 0.19 + + +*+++ + + # peak 2240 # SUP 0.75 Upper HB3 MET 92 - HB3 PRO 93 3.35 18 0.24 0.39 +++++++ + +++++*++++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HN VAL 18 - QG1 VAL 18 3.55 11 0.11 0.19 +*++ + ++ + +++ # peak 2318 # SUP 5.49 Upper QG1 VAL 18 - HN LYS+ 74 3.47 7 0.07 0.14 *++ + + + + # peak 2319 # SUP 0.99 Upper HA SER 82 - HN SER 85 3.62 9 0.11 0.20 +++ ++ + + + * # peak 2403 # SUP 1.83 Upper HB3 TRP 27 - HN ASN 28 3.70 20 0.26 0.38 +++++++++++++++++++* # peak 2431 # SUP 5.76 Upper HA ASN 28 - HN GLN 30 3.91 20 0.20 0.40 +++++++++++++++++++* # peak 2433 # SUP 4.61 Upper HG2 GLN 30 - HE21 GLN 30 3.54 9 0.07 0.22 +++ ++ +* ++ # peak 2451 # SUP 4.52 Upper HG3 GLN 30 - HE21 GLN 30 3.70 12 0.26 0.46 ++++ ++ ++ +*++ # peak 2452 # SUP 3.61 Upper HB3 GLN 30 - HG LEU 31 3.59 8 0.09 0.43 ++++ +++ * # peak 2454 # SUP 5.83 HB3 GLN 30 - QD2 LEU 73 # SUP 0.75 Upper HB3 LEU 31 - HN GLN 32 3.61 6 0.05 0.15 +* ++ + + # peak 2464 # SUP 5.91 Upper HE22 GLN 30 - QD2 LEU 31 3.75 11 0.10 0.19 +++ + + ++ ++ +* # peak 2477 # SUP 3.20 Upper HA LYS+ 33 - HG2 LYS+ 33 3.70 20 0.14 0.19 +++++++++*++++++++++ # peak 2491 # SUP 5.64 Upper QG2 ILE 56 - HA ALA 110 3.29 19 0.20 0.29 ++*++++ ++++++++++++ # peak 2494 # SUP 0.71 HA PHE 55 - QG2 ILE 56 # SUP 3.56 Upper HN ILE 56 - QG2 ILE 56 2.90 17 0.17 0.36 ++++ +++*++++ ++++ + # peak 2497 # SUP 5.65 Upper HB3 ASN 35 - QB GLU- 36 3.88 9 0.06 0.17 +* ++ + +++ + # peak 2510 # SUP 4.82 Upper HB THR 39 - HN LEU 40 3.79 8 0.10 0.32 * + ++ + + ++ # peak 2536 # SUP 3.98 Upper QB ALA 91 - HN MET 92 3.19 10 0.08 0.18 ++* + ++ + +++ # peak 2542 # SUP 3.03 Upper HA LEU 40 - QD1 LEU 40 3.70 19 0.24 0.35 +++++++++*+++++++ ++ # peak 2544 # SUP 4.64 Upper HG LEU 40 - QG2 VAL 70 3.39 6 0.11 0.41 + + + + + * # peak 2556 # SUP 3.99 Upper QD2 LEU 40 - QG2 VAL 70 3.17 10 0.12 0.40 + + + ++++ + +* # peak 2558 # SUP 4.49 Upper QG2 VAL 41 - QB LEU 98 3.08 18 0.16 0.27 ++++ ++ +++++++++*++ # peak 2573 # SUP 2.28 Upper HN VAL 41 - HB VAL 41 3.41 6 0.07 0.31 * ++ ++ + # peak 2575 # SUP 4.36 Upper QG1 VAL 41 - HN LEU 98 3.69 10 0.10 0.27 ++++ + *+ + + + # peak 2577 # SUP 2.52 Upper QG2 VAL 42 - HN VAL 43 3.80 13 0.14 0.35 ++ + +++ *++++ ++ # peak 2585 # SUP 5.13 Upper QG1 VAL 42 - QD PHE 60 2.98 8 0.10 0.40 + + ++ *+ + + # peak 2587 # SUP 2.00 Upper HB VAL 42 - QG1 VAL 43 3.24 6 0.13 1.12 + ++ +* + # peak 2593 # SUP 4.71 QG1 VAL 43 - HB3 ASP- 44 # SUP 3.62 QG1 VAL 43 - HG LEU 98 # SUP 0.02 Upper QG2 ILE 56 - QD1 ILE 56 3.11 20 0.13 0.16 ++++++++*+++++++++++ # peak 2686 # SUP 4.46 Upper QD1 ILE 56 - HN ALA 57 3.75 20 0.21 0.35 ++++++++++++++*+++++ # peak 2694 # SUP 3.94 Upper HN ALA 57 - QB ALA 57 2.82 20 0.20 0.23 +++++*++++++++++++++ # peak 2703 # SUP 4.46 Upper QG1 ILE 56 - HB2 PHE 59 3.63 9 0.09 0.29 + + *+++++ + # peak 2720 # SUP 2.25 Upper QB ALA 84 - HA SER 85 3.23 18 0.25 0.34 +++++*+ ++++++++ +++ # 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 4.15 18 0.19 0.29 +++++++*+++++ +++ ++ # peak 2771 # SUP 4.54 Upper QB ALA 61 - QB ALA 64 3.79 12 0.10 0.21 +++++ + ++ *++ + # peak 2787 # SUP 1.07 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 1.85 QB ALA 64 - HG LEU 67 # SUP 0.75 Upper QG1 VAL 70 - HZ PHE 72 3.75 14 0.16 0.34 ++ +*+ +++ ++ ++++ # peak 2864 # SUP 2.03 QG1 VAL 70 - QD PHE 72 # SUP 2.77 Upper HA PHE 72 - HG LEU 73 3.42 16 0.14 0.26 ++++ + + +++++*+++ + # peak 2877 # SUP 2.51 Upper QD2 LEU 73 - HN LYS+ 74 3.87 20 0.32 0.49 ++++++++++++++*+++++ # peak 2897 # SUP 5.93 Upper HB2 GLU- 79 - HN LEU 80 3.35 15 0.11 0.16 +++*+++ ++++ ++ + + # peak 2910 # SUP 5.31 Upper HN GLN 90 - HB2 GLN 90 3.91 10 0.12 0.21 +++ + ++ + *++ # peak 2912 # SUP 5.58 Upper HA ILE 89 - QD1 ILE 89 3.12 7 0.07 0.25 + + + * + ++ # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN GLN 90 2.91 10 0.08 0.19 +++ + ++ * +++ # peak 2958 # SUP 6.29 Upper HA ILE 89 - HN ALA 91 3.87 8 0.09 0.27 + +++++ + * # peak 2960 # SUP 2.49 Upper HB ILE 89 - QD1 ILE 89 3.03 13 0.09 0.14 +++ + + * ++ +++++ # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.57 20 0.22 0.33 +++++++*++++++++++++ # peak 2968 # SUP 5.15 Upper HN TRP 87 - QD1 ILE 89 3.85 6 0.06 0.17 + +++ * + # peak 2988 # SUP 2.30 HE3 TRP 87 - QD1 ILE 89 # SUP 1.73 Upper QD1 LEU 63 - HB3 PHE 95 3.64 20 0.22 0.42 ++++++++++++++++++*+ # peak 3040 # SUP 0.86 HB3 PHE 95 - QD2 LEU 115 # SUP 0.63 Upper HB2 MET 96 - HN PHE 97 3.89 19 0.17 0.29 ++++++++*++++ ++++++ # peak 3049 # SUP 6.07 Upper QD1 ILE 89 - HB2 MET 96 3.85 18 0.20 0.42 ++++++ ++++++++ *+++ # peak 3054 # SUP 1.50 Upper HA LEU 98 - HN ASP- 105 3.88 20 0.28 0.42 +++++++++++++++++*++ # peak 3077 # SUP 3.83 Upper HN VAL 41 - QB LEU 98 3.94 9 0.08 0.17 + + + + + *+ ++ # peak 3083 # SUP 3.38 Upper HN LYS+ 102 - HG2 LYS+ 102 3.86 8 0.07 0.24 + + +*+ ++ + # peak 3110 # SUP 4.41 Upper HN ILE 103 - HG12 ILE 103 3.32 7 0.06 0.19 + + +* ++ + # peak 3120 # SUP 6.90 Upper HA LYS+ 102 - HB ILE 103 4.04 20 0.27 0.49 +++++++++++++*++++++ # peak 3132 # SUP 4.77 Upper HN LEU 104 - QD1 LEU 104 3.86 14 0.12 0.24 ++*+++ ++ ++ +++ + # peak 3140 # SUP 6.84 HN PHE 72 - QD1 LEU 73 # SUP 4.26 Upper HB2 LYS+ 99 - QD2 LEU 104 2.78 7 0.07 0.19 ++ + * +++ # peak 3142 # SUP 2.11 Upper HG2 LYS+ 74 - HN VAL 75 3.79 9 0.08 0.27 + + + ++*++ + # peak 3210 # SUP 5.53 Upper QG1 VAL 107 - QG GLU- 114 3.17 6 0.06 0.23 + + +*+ + # peak 3239 # SUP 1.28 Upper QD2 LEU 115 - HB2 GLN 116 3.88 13 0.12 0.22 ++ +++ ++ + +* +++ # peak 3265 # SUP 6.31 Upper HA THR 118 - HB THR 118 2.91 20 0.15 0.15 ++++++++++++*+++++++ # peak 3290 # SUP 3.13 Upper HA THR 118 - HB THR 118 2.79 20 0.22 0.22 +++++++++++++++*++++ # peak 3295 # SUP 3.13 HB THR 118 - HA ILE 119 # SUP 4.85 Upper QG2 THR 118 - HA ILE 119 3.68 15 0.12 0.19 +++++ +*++ ++++ + + # peak 3303 # SUP 4.79 Upper HN ILE 119 - QD1 ILE 119 3.61 8 0.09 0.17 ++ +++ * + + # peak 3327 # SUP 6.94 Upper HN LEU 80 - HB2 LEU 80 3.56 15 0.20 0.36 +++++++ + +++ +* + + # peak 3360 # SUP 6.28 Upper HN LEU 80 - HB3 LEU 80 3.28 13 0.14 0.25 +*+ + + + ++++ +++ # peak 3361 # SUP 6.25 Upper QD2 LEU 40 - HB3 LYS+ 99 3.75 6 0.04 0.14 + * + ++ + # peak 3376 # SUP 2.03 Upper QD2 LEU 115 - HG3 GLN 116 3.78 19 0.16 0.37 ++++++++++++*+ +++++ # peak 3383 # SUP 6.80 Upper HB3 HIS 22 - HD2 HIS 22 3.68 6 0.06 0.16 + + +++* # peak 57 # SUP 3.12 Upper QD PHE 45 - HB2 MET 96 4.41 9 0.09 0.23 ++ + ++ +*+ + # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 PRO 52 3.91 18 0.14 0.20 +++++++*++ +++++ +++ # peak 118 # SUP 0.75 Upper QE PHE 95 - QE LYS+ 112 4.27 9 0.10 0.25 ++* ++ ++ ++ # peak 128 # SUP 0.02 QE PHE 95 - HB VAL 107 # SUP 0.02 HB3 PHE 45 - QE PHE 95 # SUP 0.02 HB3 ASP- 62 - QE PHE 95 # SUP 0.02 Upper QE PHE 95 - QD2 LEU 115 3.79 9 0.09 0.23 + +* + +++ ++ # peak 131 # SUP 2.25 QD1 LEU 63 - QE PHE 95 # SUP 0.92 Upper QD PHE 60 - QB ALA 64 3.41 16 0.18 0.44 ++ +++*++++ ++ +++ + # peak 139 # SUP 1.26 Upper QD PHE 97 - QG1 VAL 107 3.49 14 0.14 0.25 ++ +* +++ + ++ ++++ # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.63 12 0.11 0.21 ++ *+ + +++ ++++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 4.03 20 0.26 0.47 ++++++++++++++++++*+ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.80 Upper QE PHE 59 - QD1 LEU 115 4.01 7 0.08 0.33 +++ + * + + # peak 166 # SUP 2.96 Upper QD1 LEU 67 - QD PHE 72 4.15 18 0.25 0.64 + ++++*+++++++++++ + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.17 16 0.19 0.43 ++ +++*++++ ++ ++++ # peak 187 # SUP 5.29 Upper HA TRP 87 - HD1 TRP 87 4.12 10 0.11 0.23 +++ + ++ + ++* # peak 222 # SUP 4.15 Upper HA TRP 49 - HE3 TRP 49 4.33 19 0.17 0.29 ++++++++++ +*+++++++ # peak 231 # SUP 1.91 HE3 TRP 49 - HA CYS 50 # SUP 1.17 Upper QG1 VAL 42 - QD PHE 95 3.83 12 0.12 0.25 ++ +++ +++++ *+ # peak 248 # SUP 0.75 Angle PSI THR 39 117.00 143.00 18 6.78 11.70 ++++++ +++*++++++++ Angle PHI LEU 40 256.00 292.00 15 5.97 8.92 +++++++ ++++++ + * Angle PSI SER 48 322.00 342.00 19 5.86 7.08 ++++++++++ +*+++++++ Angle PSI PRO 52 313.00 329.00 15 5.49 7.39 +*+++++ ++ + +++ ++ Angle PHI CYS 53 288.00 308.00 14 5.16 6.90 ++++++ + + *++ +++ Angle PSI CYS 53 308.00 328.00 19 6.28 8.01 +++++++* +++++++++++ Angle PHI ARG+ 54 282.00 302.00 7 4.57 9.01 + + +* + ++ Angle PSI VAL 70 114.00 134.00 8 4.74 9.68 + + * + + + + + Angle PSI ALA 120 308.00 328.00 6 4.20 9.49 + + * +++ 162 violated distance constraints. 9 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.48 +/- 0.11 A (0.34..0.69 A) Average heavy atom RMSD to mean : 0.95 +/- 0.11 A (0.78..1.20 A)