Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.20 134 31.2 0.54 4 9.7 0.27 4 126.7 9.30 2 8.65 129 30.4 0.51 6 11.3 0.26 7 126.0 8.40 3 8.70 124 30.9 0.51 5 10.8 0.29 2 122.1 7.08 4 8.82 131 30.6 0.58 5 12.5 0.26 3 126.5 7.51 5 9.20 118 31.1 0.83 3 10.7 0.26 4 128.3 6.80 6 9.37 127 32.4 0.66 2 11.3 0.27 5 127.2 7.09 7 9.57 131 32.2 0.64 6 10.8 0.31 5 135.1 8.91 8 9.68 130 33.0 0.71 5 12.2 0.26 6 145.6 7.12 9 9.74 133 33.5 0.58 3 12.9 0.25 3 118.5 7.14 10 9.98 128 33.7 0.81 6 11.1 0.29 4 130.1 7.71 11 10.04 136 34.4 0.58 3 11.3 0.23 2 128.4 5.90 12 10.16 131 32.8 0.84 5 10.5 0.28 6 154.8 9.35 13 10.22 140 33.8 0.84 7 12.5 0.29 4 125.4 6.89 14 10.47 137 34.1 0.55 5 12.7 0.29 6 153.1 9.36 15 10.66 115 33.0 0.60 4 11.6 0.29 7 159.2 8.98 16 10.86 128 32.6 0.63 6 12.6 0.38 8 165.4 9.43 17 10.90 134 34.3 0.77 5 11.8 0.28 4 161.3 8.05 18 10.93 131 33.7 0.67 7 12.1 0.30 6 146.9 7.66 19 10.96 130 34.8 0.77 3 11.2 0.26 6 131.9 8.66 20 11.00 142 36.7 0.69 6 11.6 0.30 4 146.6 6.44 Ave 9.91 130 33.0 0.67 5 11.6 0.28 5 137.9 7.89 +/- 0.85 6 1.6 0.11 1 0.8 0.03 2 14.3 1.07 Min 8.20 115 30.4 0.51 2 9.7 0.23 2 118.5 5.90 Max 11.00 142 36.7 0.84 7 12.9 0.38 8 165.4 9.43 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 HA THR 46 - HN THR 77 4.17 20 0.18 0.25 ++++*+++++++++++++++ # peak 462 # SUP 1.22 Upper HN LEU 80 - HN LYS+ 81 3.78 6 0.06 0.23 + * + ++ + # peak 465 # SUP 5.10 Upper HN LYS+ 99 - HN LYS+ 102 3.36 6 0.11 0.49 + + ++* + # peak 523 # SUP 0.61 Upper HN GLY 101 - HN LYS+ 102 3.45 6 0.05 0.24 + + *++ + # peak 531 # SUP 3.13 Upper HN ILE 103 - HN LEU 104 4.30 19 0.29 0.36 ++++++++*++ ++++++++ # peak 535 # SUP 6.66 Upper HN LYS+ 111 - HN LYS+ 112 3.96 20 0.36 0.44 +++++++++++++++++*++ # peak 556 # SUP 5.34 Upper HB2 LEU 123 - HN ALA 124 3.94 20 0.15 0.27 ++++++++++++++++++*+ # peak 592 # SUP 4.58 Upper QB ALA 120 - HN LYS+ 121 2.80 9 0.10 0.18 ++ ++ + ++ *+ # peak 610 # SUP 2.94 HN LYS+ 121 - HD2 LYS+ 121 # SUP 5.88 Upper HN LYS+ 121 - QD1 LEU 123 4.03 18 0.23 0.34 +++++++++++++*+ ++ + # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 4.02 19 0.15 0.24 +++++++++++++++ ++*+ # peak 617 # SUP 5.02 HG2 GLN 116 - HN SER 117 # SUP 5.35 Upper HB2 LEU 115 - HN GLN 116 3.27 7 0.07 0.39 +++ ++ + * # peak 622 # SUP 7.61 QB GLU- 114 - HN GLN 116 # SUP 4.26 Upper HN ILE 103 - HG13 ILE 103 3.82 19 0.25 0.40 ++++++*++++++++++++ # peak 635 # SUP 6.23 Upper HB2 LYS+ 99 - HN GLU- 100 4.32 8 0.08 0.21 + + ++ * + + + # peak 699 # SUP 5.61 Upper HB VAL 41 - HN LEU 98 3.91 13 0.12 0.25 +++ ++++++ * + ++ # peak 708 # SUP 2.80 HN LEU 98 - HG12 ILE 103 # SUP 2.20 Upper HB3 MET 96 - HN PHE 97 4.21 16 0.17 0.33 +++++++++++++++ * # peak 717 # SUP 6.07 Upper QD1 ILE 89 - HN MET 96 4.32 20 0.26 0.38 +++++++++++++++*++++ # peak 726 # SUP 0.75 Upper HN GLN 90 - HB3 GLN 90 3.47 16 0.22 0.37 ++++++ +++++++ *++ # peak 758 # SUP 5.58 Upper HN TRP 87 - QB ALA 88 4.35 19 0.16 0.20 +*++++++++++ +++++++ # peak 773 # SUP 2.16 Upper HN GLU- 79 - HB3 GLU- 79 3.24 8 0.09 0.30 * ++ ++++ + # peak 805 # SUP 3.86 Upper QD2 LEU 73 - HN LYS+ 74 3.69 20 0.41 0.52 +++++++++++*++++++++ # peak 837 # SUP 5.98 Upper HG LEU 71 - HN PHE 72 4.07 12 0.17 0.56 ++ +++ * ++ + +++ # peak 849 # SUP 3.52 Upper HN LEU 67 - QD1 LEU 67 3.88 9 0.11 0.31 +++ + * ++ ++ # peak 878 # SUP 4.28 Upper HG LEU 63 - HN ALA 64 4.50 15 0.28 0.55 +++ + + ++++*+++++ # peak 896 # SUP 6.88 Upper HN LEU 63 - HG LEU 63 3.20 11 0.25 0.58 ++ +++ ++ ++ + * # peak 906 # SUP 7.61 Upper HN ILE 56 - QG1 ILE 56 3.85 20 0.23 0.33 ++++++++++++++++*+++ # peak 937 # SUP 5.17 Upper HN CYS 50 - HN CYS 53 4.63 20 0.27 0.35 ++++++++++*+++++++++ # peak 973 # SUP 0.75 Upper HN ASP- 44 - HB2 LYS+ 74 4.54 8 0.07 0.17 ++ ++ +*+ + # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.38 Upper QG1 VAL 43 - HN ASP- 44 4.14 17 0.20 0.30 +++++ ++ *++ +++++++ # peak 1008 # SUP 4.17 Upper HN VAL 43 - HA MET 96 4.44 8 0.09 0.26 + + + +*+ ++ # peak 1011 # SUP 1.50 Upper QD1 LEU 40 - HN VAL 42 4.40 18 0.15 0.25 *++++++ ++++++++ +++ # peak 1021 # SUP 0.96 Upper HG LEU 40 - HN VAL 41 3.56 7 0.20 0.59 + ++ + * + + # peak 1027 # SUP 3.83 Upper QB ALA 34 - HN VAL 41 4.23 7 0.07 0.20 +++ + + * + # peak 1028 # SUP 1.32 QG2 THR 39 - HN VAL 41 # SUP 1.49 Upper HN LEU 40 - QD2 LEU 40 4.12 11 0.09 0.18 + ++ +* +++ ++ + # peak 1040 # SUP 5.03 Upper HN GLN 30 - HG LEU 31 4.12 12 0.15 0.63 + + ++ ++ + ++* ++ # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.73 Upper HN LYS+ 33 - HG2 LYS+ 33 3.59 16 0.15 0.22 +++++*+++ ++++ + ++ # peak 1099 # SUP 4.32 Upper HN ASN 28 - HG3 GLU- 29 4.50 19 0.18 0.60 +++++ ++++++++*+++++ # peak 1127 # SUP 3.74 HB2 GLU- 25 - HN ASN 28 # SUP 0.91 Upper HN TRP 27 - QG2 VAL 75 4.36 17 0.18 0.35 ++ + +++++ +*+++++++ # peak 1137 # SUP 0.83 Upper QD1 ILE 19 - HN CYS 21 4.32 19 0.17 0.27 +++++*+++++++++ ++++ # peak 1169 # SUP 0.88 HN CYS 21 - QD2 LEU 73 # SUP 0.98 Upper HN ILE 119 - QB ALA 120 3.83 19 0.18 0.25 ++ ++++++++++++*++++ # peak 1183 # SUP 3.75 HB3 LEU 115 - HN ILE 119 # SUP 0.92 HG LEU 115 - HN ILE 119 # SUP 1.31 Upper HN ILE 19 - HG12 ILE 19 3.70 16 0.14 0.26 +* ++++++ +++ +++++ # peak 1188 # SUP 6.08 HN ILE 19 - HG LEU 73 # SUP 1.29 HN ILE 19 - HB3 LYS+ 74 # SUP 1.66 Upper QG2 VAL 18 - HN ILE 19 3.38 7 0.07 0.34 + + *+ ++ + # peak 1191 # SUP 4.82 HN ILE 19 - QD1 ILE 19 # SUP 5.42 HN ILE 19 - QD2 LEU 73 # SUP 1.50 Upper HN GLN 17 - HN VAL 18 4.14 20 0.26 0.30 +++++++++++++++*++++ # peak 1195 # SUP 5.64 Upper QB LEU 98 - HN ILE 103 4.23 14 0.12 0.23 ++ +++*++ + + ++ ++ # peak 1224 # SUP 1.86 Upper QG2 ILE 89 - HN ALA 91 3.50 9 0.08 0.19 + ++ *+++++ # peak 1231 # SUP 2.87 Upper HN LYS+ 81 - QB ALA 84 4.05 17 0.12 0.21 ++++ +++*++ +++++++ # peak 1233 # SUP 0.75 Upper QD1 LEU 73 - HN LYS+ 74 4.46 6 0.06 0.25 ++ + *++ # peak 1242 # SUP 5.49 Upper HB3 PHE 59 - HN PHE 60 3.58 12 0.15 0.31 +++ ++ +++ * +++ # peak 1275 # SUP 3.99 Upper HA THR 23 - HN LEU 80 3.92 16 0.23 0.42 +++ +++++* ++++ +++ # peak 1304 # SUP 1.38 HA ASP- 78 - HN LEU 80 # SUP 2.74 Upper QE LYS+ 33 - HN ALA 34 4.11 8 0.09 0.30 + + + + +*+ + # peak 1305 # SUP 5.13 HB2 ASP- 76 - HN LEU 80 # SUP 2.47 HB2 ASP- 78 - HN LEU 80 # SUP 2.72 Upper HA VAL 24 - QG1 VAL 24 2.92 7 0.09 0.28 + + ++ * + + # peak 137 # SUP 3.39 Upper HA GLU- 25 - HG3 GLU- 25 3.18 20 0.19 0.37 ++++++++++*+++++++++ # peak 144 # SUP 3.73 Upper HB2 GLU- 25 - HG3 GLU- 25 2.55 16 0.17 0.23 +++*++ ++ + +++++++ # peak 161 # SUP 3.88 Upper HA GLU- 29 - HB2 GLU- 29 2.70 19 0.28 0.31 ++++++++++++++ ++++* # 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 18 0.18 0.25 ++++++++ +++++++ *++ # peak 227 # SUP 5.94 Upper HA LEU 31 - QD1 LEU 31 3.34 11 0.13 0.31 + + + + + +* ++ + + # peak 228 # SUP 4.83 Upper HA LYS+ 33 - QD LYS+ 33 3.63 16 0.16 0.24 *++++++++ ++++ + ++ # peak 273 # SUP 5.11 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 8 0.07 0.16 ++ + + +*++ # peak 296 # SUP 4.55 Upper HA LYS+ 38 - HG3 LYS+ 38 3.30 9 0.09 0.16 +++ + + +++* # peak 351 # SUP 6.39 Upper HA LYS+ 38 - QD LYS+ 38 3.66 10 0.10 0.18 ++ + + + * ++++ # peak 352 # SUP 5.75 Upper HA VAL 41 - HB VAL 41 2.89 17 0.11 0.14 ++++++++ + + +++*+++ # peak 402 # SUP 4.00 Upper HA ARG+ 54 - HB2 ARG+ 54 2.65 18 0.20 0.26 ++++ +++++ ++++++*++ # peak 539 # SUP 4.86 Upper HB3 LEU 63 - QD2 LEU 63 2.93 8 0.11 0.29 ++ + + *+ + + # peak 671 # SUP 5.98 Upper HA LEU 73 - QD1 LEU 73 3.89 8 0.06 0.16 + + *+ ++ + + # peak 830 # SUP 5.00 Upper HA LEU 73 - QD2 LEU 73 2.91 8 0.20 0.51 + + ++ ++ + * # peak 831 # SUP 5.90 Upper HA THR 94 - HB THR 94 2.95 17 0.11 0.12 +++++++++++ +++ +*+ # peak 1091 # SUP 2.43 Upper HA GLU- 100 - HG2 GLU- 100 3.03 9 0.08 0.27 ++ + ++ ++* + # peak 1197 # SUP 4.73 Upper HB2 GLU- 100 - HG2 GLU- 100 2.82 18 0.20 0.24 ++++ +++ *++++++++++ # peak 1207 # SUP 3.25 Upper HA LEU 104 - HG LEU 104 3.35 8 0.09 0.25 ++ + + +* + + # peak 1269 # SUP 5.83 Upper HA LEU 104 - QD1 LEU 104 3.45 17 0.18 0.43 ++++++++* + +++++++ # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.89 11 0.13 0.25 ++++ ++++++ * # peak 1309 # SUP 5.05 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.67 17 0.15 0.20 +++ ++++++* +++ ++++ # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.54 17 0.12 0.22 +++ ++++++* +++ ++++ # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.83 13 0.17 0.30 +++++ +++++++* # peak 1460 # SUP 6.22 Upper HB2 LEU 115 - HG LEU 115 2.86 6 0.05 0.17 *++ ++ + # peak 1468 # SUP 6.25 Upper HA LEU 115 - QD2 LEU 115 3.02 6 0.06 0.28 +* +++ + # peak 1477 # SUP 7.47 Upper HA GLN 116 - HB2 GLN 116 2.87 19 0.17 0.18 +++++++++++++++ +++* # peak 1483 # SUP 5.00 Upper HB2 GLN 116 - HG2 GLN 116 2.54 9 0.11 0.51 + + + +++ *+ + # peak 1489 # SUP 5.18 Upper QG2 ILE 119 - HG12 ILE 119 2.97 18 0.21 0.27 +++++*++ +++++ +++++ # peak 1517 # SUP 6.22 Upper QG2 ILE 119 - QD1 ILE 119 2.40 6 0.06 0.27 + ++ + +* # peak 1529 # SUP 5.75 Upper HA LEU 123 - HG LEU 123 3.48 18 0.23 0.27 +++++++++++++++ *+ + # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.99 16 0.11 0.16 ++++++++++++* ++ + # peak 1636 # SUP 5.83 Upper HN ASP- 76 - HB3 ASP- 76 3.31 9 0.08 0.18 ++ + *+ ++++ # peak 2245 # SUP 3.75 Upper HB3 MET 92 - HB3 PRO 93 3.37 9 0.11 0.39 ++ + +++ ++* # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB VAL 42 - QD PHE 60 3.92 13 0.14 0.29 ++ + ++++ +++*+ + # peak 2271 # SUP 2.00 QD PHE 55 - HB2 LYS+ 112 # SUP 0.24 Upper HN VAL 18 - QG1 VAL 18 3.56 9 0.07 0.18 ++ + + + *+ ++ # peak 2318 # SUP 5.49 Upper QG1 VAL 18 - HN LYS+ 74 3.48 8 0.10 0.23 +++ + ++*+ # peak 2319 # SUP 0.99 Upper QG2 ILE 19 - HG2 GLN 30 3.79 7 0.10 0.33 * ++ + ++ + # peak 2337 # SUP 2.13 Upper HN ILE 19 - HG13 ILE 19 3.70 17 0.14 0.20 +++ + ++*+++++++++ + # peak 2342 # SUP 5.77 Upper QD1 ILE 19 - HE22 GLN 30 4.11 9 0.09 0.19 + + + ++ + *+ + # peak 2345 # SUP 2.16 Upper HA SER 82 - HN SER 85 3.63 6 0.07 0.23 + + ++ +* # peak 2403 # SUP 1.60 Upper HB3 TRP 27 - HN ASN 28 3.71 20 0.25 0.41 ++++++++++++++*+++++ # peak 2431 # SUP 5.76 Upper HA ASN 28 - HN GLN 30 3.92 18 0.22 0.35 ++++++++++++++ * +++ # peak 2433 # SUP 4.01 Upper HB3 GLN 30 - HG LEU 31 3.61 7 0.06 0.23 + + *+ ++ + # peak 2454 # SUP 5.82 HB3 GLN 30 - QD2 LEU 73 # SUP 0.75 Upper HA LEU 31 - QD1 LEU 73 3.76 6 0.06 0.16 + + * + + + # peak 2471 # SUP 1.22 Upper HE22 GLN 30 - QD2 LEU 31 3.76 17 0.15 0.25 +++++++*++++++ +++ # peak 2477 # SUP 3.21 Upper HA LYS+ 33 - HG2 LYS+ 33 3.71 20 0.14 0.19 ++++++++++++*+++++++ # peak 2491 # SUP 5.72 Upper QG2 ILE 56 - HA ALA 110 3.30 19 0.18 0.29 ++++++ +*+++++++++++ # peak 2494 # SUP 0.74 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper QG2 ILE 56 - HN ALA 57 3.40 15 0.11 0.15 +++ ++++ ++++ ++* + # peak 2496 # SUP 4.66 Upper HN LYS+ 38 - HG3 LYS+ 38 3.76 7 0.06 0.17 + + * ++++ # peak 2532 # SUP 5.63 Upper HB THR 39 - HN LEU 40 3.80 14 0.12 0.17 ++ +++++++ + +*++ # peak 2536 # SUP 3.98 Upper HA LEU 40 - QD1 LEU 40 3.71 20 0.24 0.31 ++++++++++*+++++++++ # peak 2544 # SUP 4.56 Upper HG LEU 40 - QG2 VAL 70 3.40 6 0.05 0.22 ++ + + + * # peak 2556 # SUP 3.99 Upper QD2 LEU 40 - QG2 VAL 70 3.18 13 0.13 0.26 ++ +++ ++ +++ ++ * # peak 2558 # SUP 4.49 Upper QG2 VAL 42 - HN VAL 43 3.81 10 0.10 0.30 *++ ++ ++++ + # peak 2585 # SUP 5.13 Upper QG1 VAL 42 - QD PHE 60 2.99 12 0.17 0.43 ++ + ++ *+++++ + # peak 2587 # SUP 2.00 QG1 VAL 42 - QE PHE 59 # SUP 0.42 Upper HB VAL 42 - QG1 VAL 43 3.25 6 0.10 0.59 + +++ + * # peak 2593 # SUP 4.70 QG1 VAL 43 - HB3 ASP- 44 # SUP 3.62 QG1 VAL 43 - HG LEU 98 # SUP 0.02 Upper QB ALA 47 - QB CYS 50 3.53 20 0.30 0.38 +++++++++++++*++++++ # peak 2627 # SUP 4.11 Upper HB3 PRO 52 - HD3 PRO 93 3.75 15 0.12 0.23 ++++ + ++++++++ +* # peak 2632 # SUP 1.50 HB3 PRO 52 - HB3 CYS 53 # SUP 4.24 Upper QD1 ILE 56 - HN LYS+ 112 3.66 6 0.08 0.28 ++ ++ + * # peak 2696 # SUP 1.74 Upper QB ALA 57 - HD3 PRO 58 3.14 15 0.12 0.24 +++ + * ++ +++++++ + # peak 2713 # SUP 3.30 Upper QB ALA 84 - HA SER 85 3.24 6 0.06 0.29 + + +++ * # 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 18 0.21 0.27 +++*+++ + ++++++++++ # peak 2771 # SUP 4.55 Upper HN LEU 63 - QD1 LEU 63 3.57 9 0.15 0.40 ++* + + ++ + + # peak 2779 # SUP 7.23 Upper QB ALA 61 - QB ALA 64 3.80 8 0.10 0.23 ++ + + ++* + # peak 2787 # SUP 1.12 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.21 QB ALA 64 - HG LEU 73 # SUP 1.81 Upper HB VAL 24 - HN GLU- 25 3.39 6 0.05 0.21 + + ++ * + # peak 2834 # SUP 5.74 HB2 PRO 68 - HN ASN 69 # SUP 6.15 Upper QG1 VAL 70 - HZ PHE 72 3.76 18 0.24 0.42 +++++*++++ ++ ++++++ # peak 2864 # SUP 2.00 QG1 VAL 70 - QD PHE 72 # SUP 2.73 Upper HA VAL 41 - HB2 LEU 71 3.58 7 0.07 0.20 ++ + * + + + # peak 2865 # SUP 0.75 Upper HN LEU 71 - QD2 LEU 71 3.82 10 0.17 0.51 ++ + + ++ + *++ # peak 2873 # SUP 5.85 Upper HA PHE 72 - HG LEU 73 3.43 17 0.13 0.21 +++++++*+++++ ++ ++ # peak 2877 # SUP 2.51 Upper HB2 GLU- 79 - HN LEU 80 3.36 6 0.05 0.17 * + +++ + # peak 2910 # SUP 5.24 Upper HN GLN 90 - HB2 GLN 90 3.92 7 0.08 0.20 ++ ++ * ++ # peak 2912 # SUP 5.58 Upper QG GLU- 79 - HN LEU 80 3.59 8 0.07 0.21 + *+ +++ + + # peak 2913 # SUP 4.99 Upper HA GLU- 79 - HN LEU 80 3.24 11 0.18 0.40 ++ ++ +++ *+ ++ # peak 2914 # SUP 5.34 Upper HA THR 23 - QD2 LEU 80 2.71 8 0.07 0.21 + ++ * ++++ # peak 2916 # SUP 4.74 HA LEU 80 - QD2 LEU 80 # SUP 5.95 Upper QD1 LEU 80 - HN LYS+ 81 3.34 12 0.12 0.29 ++++ *++ ++ ++ + # peak 2919 # SUP 5.17 HN THR 23 - QD1 LEU 80 # SUP 1.57 Upper HA ILE 89 - HN ALA 91 3.89 11 0.11 0.22 ++ ++ +++ ++* + # peak 2960 # SUP 2.49 Upper HB ILE 89 - QD1 ILE 89 3.04 18 0.13 0.16 ++++++++ +++++++++* # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.58 20 0.22 0.34 ++++++*+++++++++++++ # peak 2968 # SUP 5.15 Upper HN TRP 87 - QD1 ILE 89 3.86 8 0.08 0.21 ++++ * ++ + # peak 2988 # SUP 2.29 HE3 TRP 87 - QD1 ILE 89 # SUP 1.75 Upper QD1 LEU 63 - HB3 PHE 95 3.65 18 0.19 0.32 ++++++*++++ + ++++++ # peak 3040 # SUP 0.88 HB3 PHE 95 - QD2 LEU 115 # SUP 0.58 Upper HB2 MET 96 - HN PHE 97 3.91 15 0.13 0.21 ++++++++ + +*++++ # peak 3049 # SUP 6.07 Upper HG2 MET 96 - HN PHE 97 4.01 8 0.08 0.21 * ++ ++ ++ + # peak 3056 # SUP 5.60 Upper HN VAL 41 - QB LEU 98 3.95 9 0.09 0.29 + + ++ + + + +* # peak 3083 # SUP 2.30 Upper QD1 LEU 98 - HA ILE 103 3.10 10 0.10 0.21 + +++ + + + + +* # peak 3087 # SUP 3.61 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.31 7 0.07 0.16 +* + + + + + # peak 3103 # SUP 5.17 Upper HA LYS+ 102 - HB ILE 103 4.05 20 0.32 0.51 +++++++++++*++++++++ # peak 3132 # SUP 4.77 Upper HN LEU 104 - QD1 LEU 104 3.88 14 0.14 0.27 ++ +++ + + + +++++* # peak 3140 # SUP 6.87 HN PHE 72 - QD1 LEU 73 # SUP 4.24 Upper HB3 ASP- 105 - HN LYS+ 106 3.85 16 0.15 0.26 ++ + ++++++* ++++++ # peak 3151 # SUP 3.62 Upper QG1 VAL 107 - QG GLU- 114 3.18 12 0.11 0.22 + ++ ++ + +* + +++ # peak 3239 # SUP 1.39 Upper HN LEU 115 - HB3 LEU 115 3.20 8 0.09 0.28 +++ ++ ++ * # peak 3247 # SUP 7.22 Upper HN LEU 115 - HG LEU 115 3.78 7 0.23 0.71 ++* ++++ # peak 3254 # SUP 7.36 Upper QE PHE 95 - QD1 LEU 115 3.08 11 0.08 0.20 + +++ + ++*+++ # peak 3256 # SUP 1.50 Upper HA THR 118 - HB THR 118 2.92 20 0.14 0.14 +++++++*++++++++++++ # peak 3290 # SUP 3.00 Upper HA THR 118 - HB THR 118 2.80 20 0.21 0.21 ++++++++++++++*+++++ # peak 3295 # SUP 3.00 HB THR 118 - HA ILE 119 # SUP 4.89 Upper HN LEU 80 - HB3 LEU 80 3.29 8 0.08 0.27 + * +++ +++ # peak 3361 # SUP 6.67 Upper HB2 HIS 22 - HD2 HIS 22 3.73 13 0.12 0.27 ++++++ *++ + ++ + # peak 56 # SUP 2.45 Upper HB3 HIS 22 - HD2 HIS 22 3.65 6 0.05 0.22 + +* + + + # peak 57 # SUP 3.06 Upper QD PHE 45 - HB2 MET 96 4.37 20 0.19 0.37 +++++++++++++*++++++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 PRO 52 3.88 20 0.24 0.30 *+++++++++++++++++++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.82 20 0.34 0.44 ++++++++*+++++++++++ # peak 119 # SUP 2.13 Upper QE PHE 95 - QD2 LEU 115 3.76 7 0.08 0.27 + + + + +* + # peak 131 # SUP 2.19 QD1 LEU 63 - QE PHE 95 # SUP 0.93 Upper QD PHE 60 - QB ALA 64 3.38 12 0.15 0.27 + ++ + + + ++ *+++ # peak 139 # SUP 1.51 Upper QD PHE 59 - HG13 ILE 119 3.31 10 0.11 0.25 ++++ + + *++ + # peak 156 # SUP 1.71 QD PHE 59 - QG1 VAL 107 # SUP 0.52 Upper QE PHE 59 - HB VAL 107 4.39 10 0.10 0.26 ++ +++ + +*+ + # peak 162 # SUP 0.74 Upper QD1 LEU 67 - QD PHE 72 4.12 14 0.13 0.31 + ++ ++++++ * ++++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.14 18 0.21 0.30 +++++++*++++++++ ++ # peak 187 # SUP 5.29 Upper HA TRP 49 - HE3 TRP 49 4.29 20 0.24 0.38 +++++++++++++*++++++ # peak 231 # SUP 1.90 HE3 TRP 49 - HA CYS 50 # SUP 1.18 Upper QG2 THR 118 - HD2 HIS 122 2.87 16 0.12 0.26 + ++ ++++++++* + +++ # peak 258 # SUP 0.99 Angle PHI GLN 30 286.00 306.00 8 4.65 7.14 + + + + + + * + Angle PSI THR 39 117.00 143.00 18 6.59 9.35 ++ ++++++++*+++++ ++ Angle PHI LEU 40 256.00 292.00 11 5.55 8.79 ++ + + +* +++ ++ Angle PHI LYS+ 102 232.00 258.00 6 2.32 8.85 + + ++* + Angle PSI LYS+ 111 112.00 174.00 7 4.54 7.58 + + + + + *+ 159 violated distance constraints. 5 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.48 +/- 0.10 A (0.31..0.71 A) Average heavy atom RMSD to mean : 0.90 +/- 0.12 A (0.70..1.13 A)