Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.64 120 28.4 0.51 3 8.8 0.28 9 213.3 35.97 2 12.02 114 28.8 0.65 3 9.9 0.25 6 224.5 35.28 3 12.30 122 29.1 0.55 4 11.0 0.29 8 222.9 32.17 4 12.33 103 29.2 0.49 4 9.9 0.27 4 183.9 32.47 5 12.39 117 30.1 0.58 5 10.0 0.29 4 205.4 32.37 6 12.45 123 30.1 0.58 4 9.7 0.25 8 228.7 35.73 7 12.49 117 29.6 0.59 6 10.1 0.33 8 214.5 31.86 8 12.54 123 31.4 0.59 3 10.0 0.27 8 219.2 29.36 9 12.57 125 31.9 0.63 3 9.5 0.25 8 220.7 29.14 10 12.72 114 28.8 0.52 7 9.9 0.27 11 243.7 32.57 11 12.82 136 33.8 0.59 2 10.2 0.22 8 205.5 31.87 12 13.06 130 32.8 0.69 2 9.9 0.28 9 222.7 34.04 13 13.17 130 33.3 0.64 5 11.6 0.34 10 231.0 29.28 14 13.28 127 31.6 0.66 3 10.5 0.28 13 246.8 36.19 15 13.65 123 33.3 0.68 4 10.2 0.25 7 206.9 31.87 16 13.66 137 33.6 0.72 5 10.4 0.29 7 208.4 38.44 17 13.77 131 32.5 0.53 4 10.9 0.31 12 236.1 31.74 18 13.79 116 30.8 0.71 7 11.5 0.27 10 240.7 35.76 19 13.92 116 30.4 0.63 7 11.4 0.30 8 225.0 36.02 20 14.07 130 33.3 0.63 3 10.8 0.28 11 250.4 32.67 Ave 12.93 123 31.1 0.61 4 10.3 0.28 8 222.5 33.24 +/- 0.68 8 1.8 0.06 2 0.7 0.03 2 16.0 2.52 Min 11.64 103 28.4 0.49 2 8.8 0.22 4 183.9 29.14 Max 14.07 137 33.8 0.72 7 11.6 0.34 13 250.4 38.44 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 4.42 6 0.08 0.26 + ++++ * # peak 435 # SUP 2.79 Upper HA TRP 87 - HN ILE 89 4.19 16 0.14 0.22 +++ +++++++ * +++++ # peak 494 # SUP 0.87 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN ILE 103 - HN LEU 104 4.33 18 0.22 0.32 ++++++++++++*++ + ++ # peak 535 # SUP 6.63 Upper HN LYS+ 111 - HN LYS+ 112 3.98 20 0.36 0.38 ++++++++++++++++++*+ # peak 556 # SUP 5.47 Upper HB2 LEU 123 - HN ALA 124 3.97 20 0.16 0.23 *+++++++++++++++++++ # peak 592 # SUP 4.46 Upper HN LEU 123 - HG LEU 123 3.45 7 0.08 0.15 ++++ *+ + # peak 596 # SUP 5.82 Upper HN LYS+ 121 - QD1 LEU 123 4.06 20 0.27 0.37 ++++++*+++++++++++++ # peak 612 # SUP 2.21 Upper HB2 LEU 115 - HN GLN 116 3.30 8 0.07 0.27 *+ + +++ ++ # peak 622 # SUP 7.42 Upper HN GLN 116 - QD1 ILE 119 4.72 9 0.10 0.21 + + + ++ +*++ # peak 626 # SUP 1.50 Upper HN LEU 115 - HB2 GLN 116 4.17 20 0.23 0.45 ++++++++++++++++++*+ # peak 628 # SUP 4.58 Upper HN ILE 103 - HG13 ILE 103 3.85 13 0.19 0.42 ++ ++++++ ++++ * # peak 635 # SUP 6.23 Upper HN LYS+ 106 - QG2 THR 118 4.55 7 0.09 0.16 + +*++ + + # peak 650 # SUP 2.18 Upper HB2 LYS+ 99 - HN GLU- 100 4.35 8 0.09 0.22 ++ + ++ + + * # peak 699 # SUP 5.61 Upper HB VAL 41 - HN LEU 98 3.94 9 0.16 0.70 +++++ + + * + # peak 708 # SUP 5.71 HN LEU 98 - HG12 ILE 103 # SUP 2.09 Upper HB3 MET 96 - HN PHE 97 4.24 20 0.27 0.35 +++++++++++++*++++++ # peak 717 # SUP 6.07 Upper HB2 GLN 90 - HN ALA 91 4.21 7 0.10 0.32 ++++ ++ * # peak 743 # SUP 4.97 Upper HN GLN 90 - HB3 GLN 90 3.49 9 0.10 0.30 + +++ + * +++ # peak 758 # SUP 5.17 Upper QD1 ILE 89 - HN GLN 90 4.30 9 0.18 0.48 ++ +++*++ + # peak 760 # SUP 5.89 Upper HN TRP 87 - QB ALA 88 4.38 12 0.12 0.24 +++ + ++ +++ +* + # peak 773 # SUP 2.13 Upper QD2 LEU 73 - HN LYS+ 74 3.71 20 0.38 0.55 ++*+++++++++++++++++ # peak 837 # SUP 5.93 Upper HG LEU 63 - HN ALA 64 4.53 18 0.22 0.50 + +++++*++ +++++++++ # peak 896 # SUP 6.88 Upper QG1 ILE 56 - HN PHE 59 4.28 6 0.05 0.15 ++ + ++ * # peak 926 # SUP 3.18 Upper HN ILE 56 - QG1 ILE 56 3.88 19 0.16 0.21 ++++++++++++++++++* # peak 937 # SUP 5.38 Upper HN ARG+ 54 - HB2 ARG+ 54 3.21 17 0.12 0.19 ++++++ + +++++*++++ # peak 944 # SUP 6.46 Upper HN PHE 45 - QD1 ILE 89 4.25 11 0.15 0.33 + ++ *++++++ + # peak 970 # SUP 1.08 Upper HG2 GLN 30 - HN LEU 31 4.27 12 0.09 0.25 + ++ ++*++++++ # peak 996 # SUP 7.10 HB3 ASN 28 - HN LEU 31 # SUP 1.42 Upper HN ASP- 44 - HB2 LEU 73 4.43 9 0.08 0.17 ++ + ++ + ++ * # peak 1005 # SUP 3.09 Upper QG1 VAL 43 - HN ASP- 44 4.16 6 0.06 0.20 + +++* + # peak 1008 # SUP 4.17 Upper QG2 VAL 41 - HN VAL 43 4.24 8 0.08 0.20 + +++ + + * + # peak 1016 # SUP 2.88 Upper QD1 LEU 40 - HN VAL 42 4.43 15 0.16 0.31 + + +++ +++++++ ++* # peak 1021 # SUP 0.94 Upper HG LEU 40 - HN VAL 41 3.59 8 0.14 0.41 + + + + + *++ # peak 1027 # SUP 3.88 Upper QB GLU- 36 - HN SER 37 3.52 6 0.06 0.12 + * + + + + # peak 1052 # SUP 3.71 Upper HN GLN 30 - HG LEU 31 4.15 11 0.14 0.62 + + + + +++ +++* # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.66 Upper HB3 GLU- 29 - HN GLN 30 3.37 11 0.10 0.17 + + ++++++*++ # peak 1083 # SUP 4.79 HG3 GLU- 29 - HN GLN 30 # SUP 5.83 Upper HN LYS+ 33 - HG2 LYS+ 33 3.62 14 0.13 0.21 + +++ *+ ++++ ++++ # peak 1099 # SUP 4.33 Upper HN ASN 28 - HG3 GLU- 29 4.53 6 0.12 0.51 +* + ++ + # peak 1127 # SUP 4.06 HB2 GLU- 25 - HN ASN 28 # SUP 0.91 Upper HE1 TRP 27 - QD2 LEU 31 3.80 7 0.07 0.17 * ++ ++ + + # peak 1140 # SUP 1.79 HE1 TRP 27 - QG2 VAL 43 # SUP 0.87 Upper HB2 HIS 22 - HN THR 23 4.42 9 0.06 0.15 ++ + + + *++ + # peak 1156 # SUP 5.03 Upper HN ILE 119 - QB ALA 120 3.86 10 0.09 0.17 + + + + *++ ++ + # peak 1183 # SUP 3.78 HG LEU 115 - HN ILE 119 # SUP 1.27 HB3 LEU 115 - HN ILE 119 # SUP 1.15 Upper HN GLN 17 - HN VAL 18 4.17 20 0.23 0.27 +*++++++++++++++++++ # peak 1195 # SUP 5.65 Upper QG2 ILE 89 - HN ALA 91 3.53 9 0.14 0.52 ++ ++*+++ + # peak 1231 # SUP 2.86 Upper HN LYS+ 81 - QB ALA 84 4.08 18 0.18 0.36 ++ +++*++++++++++++ # peak 1233 # SUP 0.75 Upper HN ILE 89 - QD1 ILE 89 3.65 9 0.11 0.30 ++ +++++* + # peak 1234 # SUP 5.88 Upper QD1 LEU 73 - HN LYS+ 74 4.49 15 0.17 0.36 ++ +++ +++*++ ++ ++ # peak 1242 # SUP 5.63 Upper HB3 PHE 59 - HN PHE 60 3.61 6 0.06 0.26 + * + + + + # peak 1275 # SUP 4.01 Upper HG3 LYS+ 33 - HN ALA 34 3.21 6 0.12 0.55 + + *+ + + # peak 1294 # SUP 0.02 HN LEU 80 - QB ALA 84 # SUP 0.02 Upper HA ASP- 78 - HN LEU 80 3.94 14 0.16 0.43 ++++ +++++ ++ + +* # peak 1304 # SUP 2.84 HA THR 23 - HN LEU 80 # SUP 0.74 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HA ILE 19 - QD1 ILE 19 2.87 12 0.12 0.24 +++*+ ++ ++ + + + # peak 89 # SUP 4.68 QG2 VAL 18 - HA ILE 19 # SUP 4.93 Upper HB ILE 19 - QD1 ILE 19 2.75 20 0.20 0.25 +*++++++++++++++++++ # peak 94 # SUP 3.94 Upper HA VAL 24 - QG1 VAL 24 2.92 10 0.13 0.29 ++ + ++ *+ +++ # peak 137 # SUP 3.39 Upper HA GLU- 25 - HG3 GLU- 25 3.18 20 0.18 0.37 +++++++++++++++*++++ # peak 144 # SUP 3.73 Upper HB2 GLU- 25 - HG3 GLU- 25 2.55 18 0.19 0.22 ++++++++++++ *+ ++++ # peak 161 # SUP 3.87 Upper HA GLU- 29 - HB2 GLU- 29 2.70 18 0.29 0.33 +++ ++++++++++++*++ # peak 193 # SUP 4.76 Upper HA LEU 31 - HB2 LEU 31 2.90 20 0.12 0.12 +++++*++++++++++++++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.35 17 0.17 0.26 +++* +++ ++++++++++ # peak 227 # SUP 5.96 Upper HA LEU 31 - QD1 LEU 31 3.34 17 0.16 0.27 + ++++*++++++++++ + # peak 228 # SUP 4.83 Upper HA LYS+ 33 - QD LYS+ 33 3.64 14 0.14 0.23 + +++ ++ ++++ ++*+ # peak 273 # SUP 5.08 Upper HA LYS+ 38 - HG3 LYS+ 38 3.30 9 0.09 0.20 ++++ ++++ * # peak 351 # SUP 6.35 Upper HA LYS+ 38 - QD LYS+ 38 3.66 11 0.09 0.19 +++++ ++++* + # peak 352 # SUP 5.75 Upper HA ARG+ 54 - HB2 ARG+ 54 2.65 18 0.17 0.22 ++++++ +*++++++++++ # peak 539 # SUP 4.89 Upper HA LEU 73 - QD1 LEU 73 3.89 6 0.04 0.16 + + + + + * # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.91 6 0.15 0.51 + * + + + + # peak 831 # SUP 5.89 Upper HA LYS+ 74 - HG3 LYS+ 74 3.03 20 0.37 0.52 ++++++++++++++*+++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.02 Upper HA LYS+ 74 - HD2 LYS+ 74 3.01 11 0.13 0.30 + + + ++ +++*++ # peak 856 # SUP 5.91 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.83 14 0.11 0.14 ++++++ +++* + + ++ # peak 865 # SUP 5.85 Upper HA LEU 80 - QD1 LEU 80 3.42 7 0.08 0.31 + *+ + + + + # peak 942 # SUP 5.10 Upper HB2 GLU- 100 - HG2 GLU- 100 2.82 20 0.19 0.23 +++++++++++++++*++++ # peak 1207 # SUP 3.25 Upper HG2 LYS+ 102 - QE LYS+ 102 3.01 7 0.07 0.23 + + ++ + *+ # peak 1246 # SUP 4.43 HG LEU 40 - QE LYS+ 99 # SUP 1.48 Upper HA LEU 104 - HG LEU 104 3.35 6 0.06 0.15 +++ + *+ # peak 1269 # SUP 5.87 Upper HA LEU 104 - QD1 LEU 104 3.45 20 0.16 0.27 +++++++++++++*++++++ # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.89 12 0.14 0.26 +++++*+ + ++ ++ # peak 1309 # SUP 5.02 Upper HB2 LYS+ 111 - HD2 LYS+ 111 3.06 6 0.10 0.49 * + + + ++ # peak 1399 # SUP 6.62 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.67 16 0.14 0.18 *++ ++++++++++ + + + # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.54 14 0.10 0.15 +++ + ++++++++ + * # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.83 9 0.13 0.29 ++ + *++ +++ # peak 1460 # SUP 6.34 Upper HB2 LEU 115 - HG LEU 115 2.86 11 0.09 0.17 + *++ +++ ++++ # peak 1468 # SUP 5.95 Upper HA GLN 116 - HB2 GLN 116 2.87 7 0.09 0.13 ++ ++* + + # peak 1483 # SUP 5.31 Upper HA ILE 119 - QD1 ILE 119 3.25 16 0.25 0.45 ++++++++++++ +*+ + # peak 1502 # SUP 5.87 Upper QG2 ILE 119 - HG12 ILE 119 2.97 20 0.19 0.27 ++++++++++*+++++++++ # peak 1517 # SUP 6.05 Upper HA LEU 123 - HG LEU 123 3.48 17 0.18 0.25 ++*+++++ ++++++ +++ # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.99 10 0.11 0.19 ++++ *+ + ++ + # peak 1636 # SUP 5.80 Upper HB3 MET 92 - HB3 PRO 93 3.37 13 0.17 0.36 +++++*++++ +++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB3 LEU 40 - QG1 VAL 41 2.85 20 0.19 0.37 ++++++++++*+++++++++ # peak 2314 # SUP 3.76 QG2 VAL 18 - HG2 LYS+ 65 # SUP 0.24 QG2 VAL 18 - HB2 LYS+ 74 # SUP 0.02 Upper QG2 VAL 18 - HA ALA 61 2.86 11 0.11 0.21 + + + ++ *+ + +++ # peak 2315 # SUP 0.99 Upper HN VAL 18 - QG2 VAL 18 2.99 11 0.08 0.17 +* + +++ +++ ++ # peak 2322 # SUP 5.28 Upper HA SER 82 - HN SER 85 3.63 9 0.09 0.20 + + +*++++ + # peak 2403 # SUP 1.52 Upper HB3 TRP 27 - HN ASN 28 3.71 20 0.23 0.42 +++*++++++++++++++++ # peak 2431 # SUP 6.07 Upper HA ASN 28 - HN GLN 30 3.92 16 0.16 0.25 +*+ ++ +++++++++ ++ # peak 2433 # SUP 4.52 Upper HG2 GLN 30 - HE21 GLN 30 3.55 13 0.11 0.21 + + ++ +++ ++++*+ # peak 2451 # SUP 4.49 Upper HB3 GLN 30 - HG LEU 31 3.61 6 0.05 0.15 + + * + ++ # peak 2454 # SUP 5.82 HB3 GLN 30 - QD2 LEU 73 # SUP 0.75 Upper HE22 GLN 30 - QD2 LEU 31 3.76 10 0.12 0.23 ++++ ++ + + * + # peak 2477 # SUP 3.20 Upper HA LYS+ 33 - HG2 LYS+ 33 3.71 16 0.10 0.16 + +++ +++ ++++*++++ # peak 2491 # SUP 5.70 Upper QG2 ILE 56 - HA ALA 110 3.30 20 0.25 0.42 ++++++++++++++++*+++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper HN LYS+ 38 - HG3 LYS+ 38 3.76 7 0.05 0.14 +++ + +* + # peak 2532 # SUP 5.58 HN SER 37 - HG3 LYS+ 38 # SUP 4.63 Upper QB ALA 91 - HN MET 92 3.20 9 0.22 0.52 ++ +++++* + # peak 2542 # SUP 3.55 Upper HA LEU 40 - QD1 LEU 40 3.71 20 0.25 0.33 +*++++++++++++++++++ # peak 2544 # SUP 4.63 Upper HG LEU 40 - QG2 VAL 70 3.40 8 0.11 0.31 + + + + * +++ # peak 2556 # SUP 3.99 Upper QD2 LEU 40 - QG2 VAL 70 3.18 11 0.10 0.29 + + ++++ ++ ++* # peak 2558 # SUP 4.49 Upper QG1 VAL 41 - HN LEU 98 3.71 9 0.07 0.24 ++ + ++* + + + # peak 2577 # SUP 2.89 Upper QG2 VAL 42 - HN VAL 43 3.81 14 0.19 0.44 ++ +++++ +++ * ++ + # peak 2585 # SUP 5.16 Upper HB2 PRO 52 - QB PHE 55 3.95 13 0.15 0.28 + *+++++ + +++++ # peak 2631 # SUP 0.75 HB2 PRO 52 - HB3 CYS 53 # SUP 4.33 Upper HB ILE 56 - QE PHE 95 4.14 7 0.06 0.16 + + + + *++ # peak 2683 # SUP 0.75 QD PHE 55 - HB ILE 56 # SUP 2.74 Upper HN ILE 56 - QD1 ILE 56 3.47 8 0.07 0.20 + + + * + + + + # peak 2695 # SUP 4.58 Upper QB ALA 57 - HD3 PRO 58 3.14 13 0.14 0.29 ++ +++ + +* +++++ # peak 2713 # SUP 3.30 Upper QB ALA 84 - HA SER 85 3.24 15 0.19 0.35 + ++ +++ ++++*++++ # 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 4.16 20 0.24 0.37 ++++++++++*+++++++++ # peak 2771 # SUP 4.54 Upper QB ALA 61 - QB ALA 64 3.81 7 0.08 0.18 * ++ ++++ # peak 2787 # SUP 0.75 QB ALA 64 - QG LYS+ 66 # SUP 2.02 QB ALA 64 - HB3 LEU 67 # SUP 1.43 QB ALA 64 - HG LEU 73 # SUP 1.71 Upper HA VAL 18 - QB ALA 64 3.66 8 0.06 0.15 + *+ + +++ + # peak 2791 # SUP 1.84 Upper HA ASN 69 - HD21 ASN 69 3.73 7 0.07 0.25 ++++ + * + # peak 2850 # SUP 3.07 Upper QG1 VAL 70 - HZ PHE 72 3.76 14 0.15 0.26 ++++ + +++ * ++ +++ # peak 2864 # SUP 2.01 QG1 VAL 70 - QD PHE 72 # SUP 2.63 Upper HA PHE 72 - HG LEU 73 3.43 19 0.19 0.33 +*++++ +++++++++++++ # peak 2877 # SUP 2.51 Upper HB2 GLU- 79 - HN LEU 80 3.36 14 0.16 0.38 ++ ++ ++*+ ++ ++++ # peak 2910 # SUP 5.37 Upper QB ALA 84 - HG13 ILE 89 3.74 9 0.14 0.35 ++ +++*++ + # peak 2937 # SUP 3.56 Upper HA TRP 87 - HE3 TRP 87 3.06 14 0.11 0.17 ++++++++++ + ++* # peak 2949 # SUP 3.31 Upper HA ILE 89 - HN ALA 91 3.89 9 0.29 0.72 ++ +++++* + # peak 2960 # SUP 1.97 Upper HB ILE 89 - QD1 ILE 89 3.04 6 0.07 0.15 + ++ * ++ # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.59 14 0.21 0.37 +++*++++ ++ + +++ # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QG2 ILE 89 - HB THR 94 3.29 13 0.26 0.53 +++++++ + + + *++ # peak 3022 # SUP 2.00 Upper HN PHE 45 - HB THR 94 4.17 11 0.09 0.22 +++*+++ + +++ # peak 3027 # SUP 3.30 Upper QD1 LEU 63 - HB3 PHE 95 3.65 10 0.11 0.31 ++ + + +++ + *+ # peak 3040 # SUP 0.98 Upper QD1 ILE 89 - QG2 THR 94 3.07 7 0.06 0.20 +*+++ + + # peak 3044 # SUP 0.75 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.31 7 0.07 0.15 + + + + * ++ # peak 3103 # SUP 5.17 Upper HA LYS+ 102 - HB ILE 103 4.05 20 0.26 0.52 +++++++++*++++++++++ # peak 3132 # SUP 4.78 Upper HN LEU 104 - QD1 LEU 104 3.88 14 0.12 0.21 ++++++++ ++ * + ++ # peak 3140 # SUP 6.90 HN PHE 72 - QD1 LEU 73 # SUP 4.28 Upper HB3 ASP- 105 - HN LYS+ 106 3.85 12 0.11 0.25 ++ ++ *++++++ + # peak 3151 # SUP 3.62 Upper QD PHE 97 - HB2 ASP- 105 4.07 12 0.11 0.44 ++ ++++++ + + * + # peak 3152 # SUP 3.28 Upper QG2 VAL 107 - HB3 LYS+ 111 3.09 7 0.09 0.14 + ++ + * + + # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.68 Upper QB GLU- 114 - HN LEU 115 3.30 12 0.11 0.19 + +++ ++++ +*+ + # peak 3236 # SUP 4.86 HN ASP- 113 - QB GLU- 114 # SUP 3.22 Upper HN LEU 115 - HB3 LEU 115 3.20 9 0.09 0.25 +* + +++ +++ # peak 3247 # SUP 6.58 Upper QE PHE 59 - QD2 LEU 115 2.85 7 0.10 0.39 *+ +++ ++ # peak 3259 # SUP 2.87 HN PHE 59 - QD2 LEU 115 # SUP 0.52 Upper HA THR 118 - HB THR 118 2.92 20 0.14 0.15 ++++++*+++++++++++++ # peak 3290 # SUP 3.30 Upper HA THR 118 - HN ILE 119 3.49 19 0.12 0.13 ++++*++++++++++++ ++ # peak 3293 # SUP 5.98 Upper HA THR 118 - HB THR 118 2.80 20 0.20 0.21 +++++++++++++*++++++ # peak 3295 # SUP 3.30 HB THR 118 - HA ILE 119 # SUP 5.27 Upper HB3 ASP- 105 - QG2 THR 118 3.43 6 0.09 0.20 + + + *++ # peak 3297 # SUP 1.50 QB LYS+ 106 - QG2 THR 118 # SUP 1.61 Upper QD1 ILE 119 - HN HIS 122 3.48 20 0.45 0.71 +++++++++++++++++*++ # peak 3326 # SUP 1.28 HN PHE 59 - QD1 ILE 119 # SUP 0.02 Upper HN ILE 119 - QD1 ILE 119 3.62 16 0.14 0.24 ++ ++*+++++++++++ # peak 3327 # SUP 6.93 Upper HN LEU 80 - HB2 LEU 80 3.57 13 0.19 0.37 + +++ + + +++ +++* # peak 3360 # SUP 6.23 Upper HN LEU 80 - HB3 LEU 80 3.29 6 0.06 0.22 + + +* ++ # peak 3361 # SUP 6.19 Upper HB2 LYS+ 99 - HG3 LYS+ 99 2.81 8 0.09 0.24 + ++ *+++ + # peak 3380 # SUP 6.44 Upper HB2 HIS 22 - HD2 HIS 22 3.60 18 0.20 0.29 + ++++++* ++++++++++ # peak 56 # SUP 2.54 Upper HB3 HIS 22 - HD2 HIS 22 3.52 14 0.13 0.28 + +++++ *++++ ++ + # peak 57 # SUP 3.15 Upper HB3 TRP 27 - HD1 TRP 27 3.60 18 0.15 0.29 ++ +++++*+++ +++++++ # peak 65 # SUP 4.09 Upper HB2 TRP 49 - HD1 TRP 49 3.77 14 0.12 0.15 + ++ +++ +*++ ++++ # peak 111 # SUP 3.85 Upper QE PHE 95 - HB VAL 107 4.08 9 0.10 0.20 + ++ + + +++ * # peak 128 # SUP 2.86 Upper QD PHE 97 - HB2 LEU 104 3.47 14 0.13 0.20 +++ ++ + +++*++++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 3.85 18 0.16 0.26 +*++++ +++++++++ +++ # peak 150 # SUP 1.50 Upper QE PHE 59 - HA LEU 115 3.70 10 0.12 0.31 + +++ ++ *+++ # peak 160 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 3.99 20 0.31 0.65 +*++++++++++++++++++ # peak 187 # SUP 5.29 Upper HE3 TRP 87 - QD1 ILE 103 4.00 16 0.14 0.22 +*++++++++++ ++++ # peak 221 # SUP 0.75 Upper HA TRP 87 - HD1 TRP 87 3.94 19 0.17 0.24 + ++++++*+++++++++++ # peak 222 # SUP 4.28 Upper HA ASP- 44 - QD PHE 95 3.77 11 0.11 0.27 ++ +++ ++* + ++ # peak 241 # SUP 2.00 Upper HB2 LYS+ 121 - HD2 HIS 122 3.80 8 0.07 0.16 * + +++ + + + # peak 253 # SUP 5.61 Upper QG2 ILE 119 - HD2 HIS 122 3.83 9 0.09 0.28 + +++ + * +++ # peak 255 # SUP 2.32 Upper HD2 HIS 122 - QD1 LEU 123 3.95 9 0.12 0.30 + + ++ + + +* + # peak 257 # SUP 4.53 HD2 HIS 122 - QD2 LEU 123 # SUP 3.99 Upper QG2 THR 118 - HD2 HIS 122 2.77 16 0.15 0.33 + +++++ +++++*+++ + # peak 258 # SUP 0.98 Angle PSI THR 39 117.00 143.00 7 5.28 9.74 + ++* + ++ Angle PHI LEU 40 256.00 292.00 8 4.87 9.41 +++ + + + +* Angle PSI PRO 52 313.00 329.00 12 5.84 9.47 + + ++ ++ ++ ++*+ Angle PHI CYS 53 288.00 308.00 9 4.79 7.54 ++ *+ + ++++ Angle PHI PHE 59 280.00 300.00 7 4.44 5.80 + * ++ + + + Angle PHI ALA 91 230.00 276.00 9 9.11 23.50 ++ ++*+++ + Angle PSI ALA 91 120.00 154.00 20 32.30 38.44 +++++++++++++++*++++ Angle PHI MET 92 226.00 270.00 20 30.28 36.02 ++++++++++++++++++*+ Angle PSI MET 92 103.00 165.00 11 11.36 24.10 +++*+++ + +++ Angle PSI PRO 93 128.00 154.00 14 7.48 12.35 + + +++ +++++*++ + Angle PSI ASP- 105 136.00 156.00 9 4.69 6.50 + +++++++ * Angle PSI LYS+ 111 112.00 174.00 19 6.43 7.82 +++*+++++++ ++++++++ 155 violated distance constraints. 12 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.92 +/- 0.24 A (0.65..1.55 A) Average heavy atom RMSD to mean : 1.25 +/- 0.16 A (1.06..1.65 A)