Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.73 132 31.9 0.63 2 11.3 0.23 2 108.7 6.05 2 9.31 119 31.2 0.87 6 10.7 0.21 3 123.4 8.58 3 9.81 127 31.8 0.54 6 10.6 0.23 6 167.7 15.72 4 10.08 121 32.6 0.61 4 13.0 0.27 6 142.5 9.27 5 10.29 128 33.2 0.50 5 12.9 0.24 9 146.3 8.62 6 10.33 135 33.7 0.69 3 12.8 0.26 5 144.7 9.43 7 10.47 131 34.1 0.66 5 12.3 0.29 7 145.5 8.42 8 10.82 145 34.9 0.88 2 13.7 0.21 4 115.0 7.70 9 10.83 144 35.2 0.65 4 13.1 0.27 6 144.3 10.06 10 10.83 131 34.1 0.70 6 11.6 0.29 4 121.6 8.41 11 10.91 125 33.6 0.64 6 11.5 0.30 5 149.8 17.31 12 10.92 145 34.4 0.63 4 13.8 0.31 6 142.9 8.85 13 11.05 142 33.4 0.57 10 15.2 0.29 4 155.5 16.52 14 11.14 131 35.5 0.67 4 14.8 0.29 4 142.2 7.07 15 11.24 139 35.3 0.55 7 14.1 0.26 5 142.9 11.01 16 11.34 134 35.0 0.80 4 12.3 0.29 6 160.2 7.75 17 11.38 145 36.4 0.62 2 13.7 0.27 2 141.8 8.95 18 11.63 147 36.8 0.67 2 11.3 0.26 5 137.7 9.23 19 11.94 142 36.1 0.74 6 12.8 0.30 3 130.8 6.48 20 12.13 140 36.3 0.69 5 14.7 0.30 7 159.9 6.98 Ave 10.76 135 34.3 0.67 5 12.8 0.27 5 141.2 9.62 +/- 0.82 8 1.6 0.10 2 1.3 0.03 2 14.7 3.13 Min 8.73 119 31.2 0.50 2 10.6 0.21 2 108.7 6.05 Max 12.13 147 36.8 0.88 10 15.2 0.31 9 167.7 17.31 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 PRO 68 - HN VAL 70 4.19 6 0.09 0.36 ++ +* + + # peak 430 # SUP 1.08 Upper HA THR 46 - HN THR 77 4.22 17 0.21 0.37 +++++++ ++++++ +++* # peak 462 # SUP 0.99 HN THR 77 - HA GLN 90 # SUP 0.02 Upper HA TRP 87 - HN ILE 89 4.21 6 0.05 0.15 + *+ ++ + # peak 494 # SUP 0.88 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN ILE 103 - HN LEU 104 4.35 16 0.19 0.31 ++++++++ *++ + ++++ # peak 535 # SUP 6.76 Upper QD PHE 97 - HN VAL 107 4.35 13 0.13 0.22 + + ++++*+ ++ +++ # peak 547 # SUP 1.50 Upper HN LYS+ 111 - HN LYS+ 112 4.01 20 0.31 0.38 +++++++++++++++++*++ # peak 556 # SUP 5.45 Upper HB2 LEU 123 - HN ALA 124 3.99 20 0.18 0.26 +++*++++++++++++++++ # peak 592 # SUP 4.56 Upper HN LEU 123 - HG LEU 123 3.47 10 0.09 0.29 ++ ++++ * + + + # peak 596 # SUP 5.51 Upper HN LYS+ 121 - QD1 LEU 123 4.08 18 0.21 0.36 +*+++++++++++ ++ +++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 4.07 18 0.15 0.22 ++++++++ ++*+++++++ # peak 617 # SUP 5.04 HG2 GLN 116 - HN SER 117 # SUP 5.35 Upper HN ILE 103 - HG13 ILE 103 3.87 17 0.17 0.29 +++++++++++*+ +++ + # peak 635 # SUP 6.25 Upper HN LYS+ 106 - QG2 THR 118 4.57 6 0.08 0.29 + *+ + + + # peak 650 # SUP 2.22 Upper HN LYS+ 112 - HG3 LYS+ 112 3.34 11 0.13 0.33 ++ ++++ + *++ + # peak 682 # SUP 6.04 Upper HB2 LYS+ 99 - HN GLU- 100 4.38 7 0.07 0.21 + + ++ + + * # peak 699 # SUP 5.60 Upper HB VAL 41 - HN LEU 98 3.96 7 0.08 0.27 + *++ ++ + # peak 708 # SUP 3.32 HN LEU 98 - HG12 ILE 103 # SUP 2.16 Upper HB3 MET 96 - HN PHE 97 4.27 13 0.15 0.32 +++++++* + + + ++ # peak 717 # SUP 6.07 Upper QD1 ILE 89 - HN MET 96 4.38 20 0.26 0.42 ++++++++++++++++*+++ # peak 726 # SUP 0.75 Upper HB3 GLN 90 - HN ALA 91 3.78 11 0.12 0.25 +++ +++ ++ + * + # peak 744 # SUP 4.97 Upper HN GLN 90 - HB3 GLN 90 3.51 18 0.24 0.34 ++++++++++*+++ +++ + # peak 758 # SUP 5.59 Upper HB3 LYS+ 74 - HN VAL 75 4.30 9 0.09 0.30 + ++++ * + ++ # peak 830 # SUP 4.38 HG LEU 73 - HN VAL 75 # SUP 1.17 Upper QD2 LEU 73 - HN LYS+ 74 3.73 18 0.26 0.55 ++++++++++++ +++*++ # peak 837 # SUP 6.05 Upper HG LEU 71 - HN PHE 72 4.13 7 0.10 0.33 + + + ++ + * # peak 849 # SUP 0.02 HG13 ILE 19 - HN PHE 72 # SUP 0.02 QG2 THR 39 - HN PHE 72 # SUP 0.02 Upper HN LEU 67 - HD2 PRO 68 4.52 6 0.09 0.38 ++ ++ * + # peak 872 # SUP 4.00 Upper HG LEU 63 - HN ALA 64 4.56 14 0.20 0.51 ++ + + ++*+++ + ++ + # peak 896 # SUP 6.84 Upper HN ILE 56 - QG1 ILE 56 3.90 20 0.19 0.28 ++++++++++++++*+++++ # peak 937 # SUP 5.54 Upper HN ARG+ 54 - HB2 ARG+ 54 3.23 13 0.17 0.31 +++++ +*++++++ # peak 944 # SUP 6.34 Upper HN CYS 50 - HN CYS 53 4.69 18 0.25 0.57 +++++++++++++++ +*+ # peak 973 # SUP 0.85 Upper HN LEU 31 - HG LEU 31 3.16 6 0.10 0.42 + ++ * ++ # peak 992 # SUP 7.68 Upper HN ASP- 44 - HB2 LEU 73 4.46 6 0.09 0.34 + +* + + + # peak 1005 # SUP 2.73 Upper QG1 VAL 43 - HN ASP- 44 4.19 14 0.13 0.23 + ++* +++++++ +++ # peak 1008 # SUP 4.17 Upper QD1 LEU 40 - HN VAL 42 4.46 8 0.11 0.28 * +++ + + + + # peak 1021 # SUP 0.96 Upper HG LEU 40 - HN VAL 41 3.61 11 0.21 0.57 + ++++ *++ ++ + # peak 1027 # SUP 0.02 HN VAL 41 - HG LEU 73 # SUP 0.02 HN VAL 41 - HB3 LEU 67 # SUP 0.02 Upper HN GLN 30 - HG LEU 31 4.17 11 0.16 0.45 + ++ ++* + +++ + # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.58 Upper HB3 GLU- 29 - HN GLN 30 3.39 8 0.06 0.15 *+ + ++ + ++ # peak 1083 # SUP 4.69 HG3 GLU- 29 - HN GLN 30 # SUP 5.75 Upper HN LYS+ 33 - HG2 LYS+ 33 3.64 11 0.11 0.25 + + ++++ * ++ + + # peak 1099 # SUP 4.33 Upper HN ASN 28 - HG3 GLU- 29 4.56 12 0.12 0.37 +++ ++ + +++++ * # peak 1127 # SUP 3.87 HB2 GLU- 25 - HN ASN 28 # SUP 0.91 Upper HN TRP 27 - QD2 LEU 80 3.99 6 0.06 0.20 ++ +* + + # peak 1136 # SUP 2.46 HN TRP 27 - QD1 LEU 73 # SUP 1.50 HN TRP 27 - QG1 VAL 83 # SUP 1.57 Upper HN CYS 21 - QD2 LEU 73 4.37 20 0.30 0.69 +++++*++++++++++++++ # peak 1169 # SUP 1.59 QD1 ILE 19 - HN CYS 21 # SUP 0.86 Upper HN ILE 119 - QB ALA 120 3.88 9 0.06 0.15 ++* ++ + + + + # peak 1183 # SUP 3.76 HG LEU 115 - HN ILE 119 # SUP 1.29 HB3 LEU 115 - HN ILE 119 # SUP 0.82 Upper HN GLN 17 - HN VAL 18 4.19 20 0.21 0.23 +++++++++++++++*++++ # peak 1195 # SUP 5.67 Upper HN ASP- 44 - QD PHE 60 4.44 16 0.17 0.41 + + +*++++ ++++++++ # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper QB LEU 98 - HN ILE 103 4.28 8 0.09 0.23 +++ * + + + + # peak 1224 # SUP 1.64 Upper QG2 ILE 89 - HN ALA 91 3.55 7 0.07 0.19 + + ++ + + * # peak 1231 # SUP 2.87 Upper HN LYS+ 81 - QB ALA 84 4.10 15 0.14 0.26 +++++++ ++*+++ ++ # peak 1233 # SUP 0.75 Upper QB ALA 64 - HN PHE 72 4.52 6 0.08 0.39 +* ++ + + # peak 1240 # SUP 2.57 Upper QD1 LEU 73 - HN LYS+ 74 4.51 13 0.14 0.43 ++ + ++ ++ *+++ ++ # peak 1242 # SUP 5.59 Upper QG2 VAL 18 - HN ALA 61 4.53 6 0.06 0.25 + + +* ++ # peak 1250 # SUP 1.45 Upper HB3 PHE 59 - HN PHE 60 3.63 10 0.10 0.27 ++ + ++++ ++* # peak 1275 # SUP 4.00 Upper HG3 LYS+ 33 - HN ALA 34 3.23 9 0.14 0.49 ++ + ++ * + + + # peak 1294 # SUP 0.02 HN LEU 80 - QB ALA 84 # SUP 0.02 Upper HA THR 23 - HN LEU 80 3.97 19 0.30 0.63 ++++++++++++++ *++++ # peak 1304 # SUP 0.80 HA ASP- 78 - HN LEU 80 # SUP 2.75 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper HA VAL 18 - QG2 VAL 18 2.98 7 0.07 0.20 + + ++ * ++ # peak 72 # SUP 4.06 HA VAL 18 - QD1 ILE 19 # SUP 4.42 Upper HA ILE 19 - QD1 ILE 19 2.86 11 0.12 0.27 ++ ++ +*+ +++ + # peak 89 # SUP 5.18 QG2 VAL 18 - HA ILE 19 # SUP 4.82 Upper HB ILE 19 - QD1 ILE 19 2.73 18 0.25 0.43 +++++ +++++ +++++++* # peak 94 # SUP 4.44 Upper HA VAL 24 - QG1 VAL 24 2.91 6 0.09 0.31 + + *+ + + # peak 137 # SUP 3.39 Upper HA GLU- 25 - HG3 GLU- 25 3.16 20 0.19 0.39 ++++++++++++++++++*+ # peak 144 # SUP 3.73 Upper HB2 GLU- 25 - HG3 GLU- 25 2.54 17 0.20 0.24 ++++ ++++++ *+++++ + # peak 161 # SUP 3.88 Upper HA GLU- 29 - HB2 GLU- 29 2.69 20 0.30 0.33 +++++++++*++++++++++ # peak 193 # SUP 4.76 Upper HA LEU 31 - HB2 LEU 31 2.89 18 0.12 0.13 +++ +++++++ +*++++++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.34 13 0.14 0.25 +++ ++ ++ +++ ++* # peak 227 # SUP 5.97 Upper HA LEU 31 - QD1 LEU 31 3.33 18 0.20 0.30 ++++++++++++++++*+ # peak 228 # SUP 4.83 Upper HA LYS+ 33 - QD LYS+ 33 3.62 11 0.11 0.23 + + +++* + ++ + + # peak 273 # SUP 5.04 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 8 0.06 0.17 ++ + * + + + + # peak 296 # SUP 4.26 Upper HA LYS+ 38 - HG3 LYS+ 38 3.29 10 0.09 0.21 ++++ +*++ + + # peak 351 # SUP 6.34 Upper HA LYS+ 38 - QD LYS+ 38 3.65 11 0.09 0.19 + + + +*++ ++ ++ # peak 352 # SUP 5.75 Upper HA ARG+ 54 - HB2 ARG+ 54 2.64 9 0.12 0.28 ++ ++ + ++ +* # peak 539 # SUP 4.96 Upper HA LYS+ 74 - HG3 LYS+ 74 3.02 20 0.26 0.38 *+++++++++++++++++++ # peak 855 # SUP 5.57 HA LYS+ 74 - HB VAL 75 # SUP 5.02 Upper HA LYS+ 74 - HD2 LYS+ 74 3.00 10 0.10 0.20 * + + ++ +++++ # peak 856 # SUP 5.91 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.82 13 0.12 0.20 ++ ++*+ +++ ++ ++ # peak 865 # SUP 5.85 Upper HB2 LEU 80 - QD1 LEU 80 2.97 6 0.06 0.22 + + + + *+ # peak 945 # SUP 4.83 Upper HA GLN 90 - QG GLN 90 3.18 11 0.07 0.13 +++ +++ *+ + + + # peak 1048 # SUP 3.31 Upper HA THR 94 - HB THR 94 2.94 19 0.12 0.13 +++++*+++++++ ++++++ # peak 1091 # SUP 2.43 Upper HA LYS+ 99 - HG3 LYS+ 99 3.23 9 0.09 0.24 + ++ ++* + + + # peak 1160 # SUP 6.44 Upper HB2 GLU- 100 - HG2 GLU- 100 2.81 20 0.20 0.25 +++++++++++*++++++++ # peak 1207 # SUP 3.25 Upper HA LEU 104 - HG LEU 104 3.33 9 0.09 0.27 + + + *+++ ++ # peak 1269 # SUP 5.84 Upper HA LEU 104 - QD1 LEU 104 3.44 18 0.25 0.49 ++++++*++++++ + ++++ # peak 1270 # SUP 5.31 Upper HA LYS+ 106 - HG2 LYS+ 106 3.88 11 0.12 0.25 +* + ++++ ++ + + # peak 1309 # SUP 5.04 Upper HA LYS+ 111 - HD3 LYS+ 111 4.03 9 0.11 0.45 + + + + +++ + * # peak 1375 # SUP 6.21 Upper HA LYS+ 111 - HG2 LYS+ 111 3.44 6 0.10 0.50 ++ + + + * # peak 1384 # SUP 7.31 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.66 18 0.17 0.20 ++++++++ ++++++++* + # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.53 18 0.13 0.23 ++++++++ ++++++++* + # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.81 16 0.18 0.31 +++ ++++ + +++++*+ + # peak 1460 # SUP 6.21 Upper HB2 LEU 115 - HG LEU 115 2.85 9 0.08 0.18 + * + + + + +++ # peak 1468 # SUP 6.26 Upper HA LEU 115 - QD2 LEU 115 3.00 9 0.25 0.65 + + * + + + +++ # peak 1477 # SUP 7.46 Upper HA GLN 116 - HB2 GLN 116 2.86 19 0.16 0.19 ++*++++++ ++++++++++ # peak 1483 # SUP 5.00 Upper HB2 GLN 116 - HG2 GLN 116 2.54 15 0.17 0.46 +++ ++++ *+++ + ++ + # peak 1489 # SUP 5.23 Upper QG2 ILE 119 - HG12 ILE 119 2.96 20 0.27 0.28 *+++++++++++++++++++ # peak 1517 # SUP 6.15 Upper HA LEU 123 - HG LEU 123 3.47 15 0.16 0.26 ++ ++++ ++ +*+ ++++ # peak 1579 # SUP 5.42 Upper HB2 LEU 123 - QD2 LEU 123 2.95 9 0.09 0.20 + ++ ++ +*++ # peak 1587 # SUP 4.75 Upper HB3 LEU 123 - QD1 LEU 123 2.98 13 0.14 0.20 + + + ++ +++ +*+++ # peak 1636 # SUP 5.82 Upper HB3 MET 92 - HB3 PRO 93 3.35 6 0.07 0.26 + + ++ +* # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB VAL 42 - HA PHE 72 3.71 6 0.07 0.37 + + ++ * + # peak 2269 # SUP 2.76 Upper HA ASN 28 - HG LEU 31 3.72 6 0.16 0.63 + ++ * ++ # peak 2292 # SUP 3.00 Upper HN VAL 18 - HB VAL 18 2.89 7 0.09 0.47 ++ + + * ++ # peak 2308 # SUP 4.99 Upper QG2 VAL 18 - HA ALA 61 2.85 7 0.06 0.16 * ++ + + + + # peak 2315 # SUP 0.99 Upper HN VAL 18 - QG1 VAL 18 3.55 9 0.09 0.20 ++ + * + ++++ # peak 2318 # SUP 5.49 Upper QG1 VAL 18 - HN LYS+ 74 3.47 10 0.10 0.34 ++++++* + ++ # peak 2319 # SUP 0.99 Upper HN ILE 19 - HG13 ILE 19 3.69 6 0.05 0.23 + * +++ + # peak 2342 # SUP 6.07 Upper QD1 ILE 19 - HE22 GLN 30 4.09 6 0.08 0.21 + + + + *+ # peak 2345 # SUP 1.14 Upper HA SER 82 - HN SER 85 3.62 8 0.09 0.21 +++ + *+++ # peak 2403 # SUP 1.61 Upper HB3 TRP 27 - HN ASN 28 3.70 20 0.26 0.43 ++++++*+++++++++++++ # peak 2431 # SUP 5.76 Upper HA ASN 28 - HN GLN 30 3.90 20 0.20 0.41 ++++++*+++++++++++++ # peak 2433 # SUP 4.01 Upper HG2 GLN 30 - HE21 GLN 30 3.54 13 0.13 0.28 *++ ++ +++ +++ ++ # peak 2451 # SUP 4.52 Upper HE22 GLN 30 - QD2 LEU 31 3.75 15 0.13 0.20 ++ +++ ++++++++ +* # peak 2477 # SUP 3.21 Upper HA LYS+ 33 - HG2 LYS+ 33 3.70 14 0.10 0.17 + +++++* ++++ + ++ # peak 2491 # SUP 5.65 Upper QG2 ILE 56 - HA ALA 110 3.29 20 0.24 0.39 ++++*+++++++++++++++ # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.52 Upper QG2 ILE 56 - HN ALA 57 3.39 8 0.09 0.16 + + + *+++ + # peak 2496 # SUP 4.66 Upper HN LYS+ 38 - HG3 LYS+ 38 3.75 6 0.04 0.15 + + + + * + # peak 2532 # SUP 5.57 HN SER 37 - HG3 LYS+ 38 # SUP 4.62 Upper HB THR 39 - HN LEU 40 3.79 9 0.10 0.37 + ++ + ++ + *+ # peak 2536 # SUP 3.89 Upper QB ALA 91 - HN MET 92 3.19 6 0.04 0.15 + + ++ *+ # peak 2542 # SUP 3.03 Upper HA LEU 40 - QD1 LEU 40 3.70 19 0.23 0.37 ++++++++++++ ++*++++ # peak 2544 # SUP 4.61 Upper HG LEU 40 - QG2 VAL 70 3.39 11 0.15 0.40 + ++*+ +++ ++ + # peak 2556 # SUP 3.47 Upper QG2 VAL 42 - HN VAL 43 3.80 11 0.10 0.31 + + + *+ +++ ++ + # peak 2585 # SUP 5.16 Upper QG1 VAL 42 - QD PHE 60 2.98 11 0.16 0.41 * ++++ +++ +++ # peak 2587 # SUP 1.93 QG1 VAL 42 - QE PHE 59 # SUP 0.39 Upper HB VAL 42 - QG1 VAL 43 3.24 9 0.09 0.33 * +++ +++ + + # peak 2593 # SUP 4.79 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 3.52 19 0.25 0.41 +++++++++++*+ ++++++ # peak 2627 # SUP 4.47 Upper HB3 PRO 52 - HD3 PRO 93 3.74 14 0.15 0.28 +++ + + ++++ + +*++ # peak 2632 # SUP 1.50 HB3 PRO 52 - HB3 CYS 53 # SUP 4.36 Upper HN ILE 56 - QD1 ILE 56 3.45 12 0.12 0.25 *++++ + +++ + ++ # peak 2695 # SUP 4.58 Upper QD1 ILE 56 - HN LYS+ 112 3.64 10 0.11 0.25 + ++ *+ + + +++ # peak 2696 # SUP 1.74 Upper QB ALA 57 - HD3 PRO 58 3.13 8 0.10 0.21 + + + +* + ++ # peak 2713 # SUP 3.30 Upper QB ALA 84 - HA SER 85 3.23 9 0.11 0.30 +++ ++ * + ++ # 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 4.14 20 0.20 0.29 +++++++++++++++*++++ # peak 2771 # SUP 4.54 Upper HN LEU 63 - HG LEU 63 3.50 8 0.13 0.51 +++ +* + + + # peak 2775 # SUP 7.61 Upper HN LEU 63 - QD1 LEU 63 3.56 6 0.08 0.30 ++ + * ++ # peak 2779 # SUP 6.52 Upper QB ALA 61 - QB ALA 64 3.79 10 0.10 0.24 ++* + + ++++ + # peak 2787 # SUP 1.17 QB ALA 64 - HB3 LEU 67 # SUP 1.70 QB ALA 64 - HG LEU 67 # SUP 1.68 QB ALA 64 - QG LYS+ 66 # SUP 1.29 Upper HA LEU 67 - QD2 LEU 67 2.90 6 0.09 0.57 ++ ++ * + # peak 2813 # SUP 2.76 Upper QG1 VAL 70 - HZ PHE 72 3.75 18 0.25 0.41 +++++ +++++ +++++*++ # peak 2864 # SUP 2.00 QG1 VAL 70 - QD PHE 72 # SUP 2.78 Upper HA PHE 72 - HG LEU 73 3.42 14 0.14 0.22 +++++ +++ +*+ +++ # peak 2877 # SUP 2.51 Upper HB2 GLU- 79 - HN LEU 80 3.35 11 0.15 0.49 * + +++ + +++++ # peak 2910 # SUP 5.24 Upper HN GLN 90 - HB2 GLN 90 3.91 14 0.14 0.21 + ++++ ++ ++*+++ + # peak 2912 # SUP 5.59 Upper QG GLU- 79 - HN LEU 80 3.58 8 0.10 0.41 +*++ + + + + # peak 2913 # SUP 4.98 Upper HA GLU- 79 - HN LEU 80 3.22 11 0.17 0.41 +++++ + ++ + * + # peak 2914 # SUP 5.33 Upper QD1 LEU 80 - HN LYS+ 81 3.33 9 0.11 0.27 + ++ * +++ + + # peak 2919 # SUP 5.28 HN THR 23 - QD1 LEU 80 # SUP 1.47 HE3 TRP 27 - QD1 LEU 80 # SUP 0.35 Upper QB ALA 84 - HG13 ILE 89 3.72 6 0.07 0.17 + ++ * + + # peak 2937 # SUP 3.55 Upper HA ILE 89 - QD1 ILE 89 3.12 6 0.05 0.19 ++ * ++ + # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN GLN 90 2.91 6 0.06 0.31 ++ ++ *+ # peak 2958 # SUP 6.32 Upper HB ILE 89 - QD1 ILE 89 3.02 10 0.08 0.16 + + *+ +++ ++ + # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.57 19 0.24 0.37 +++++++ +++++++++*++ # peak 2968 # SUP 5.15 Upper HE3 TRP 87 - QD1 ILE 89 3.85 7 0.07 0.19 *+ + + + ++ # peak 2988 # SUP 1.72 HN TRP 87 - QD1 ILE 89 # SUP 2.31 Upper QD1 LEU 63 - HB3 PHE 95 3.64 20 0.35 0.48 +++++++++++++++++++* # peak 3040 # SUP 0.86 HB3 PHE 95 - QD2 LEU 115 # SUP 0.63 Upper HB2 MET 96 - HN PHE 97 3.89 12 0.12 0.25 + ++++ + ++ +*+ + # peak 3049 # SUP 6.07 Upper QD1 LEU 98 - HA ILE 103 3.09 7 0.06 0.19 + *++ + ++ # peak 3087 # SUP 3.51 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.30 12 0.10 0.17 +++ * ++ +++ ++ + # peak 3103 # SUP 5.17 Upper HA LYS+ 102 - HB ILE 103 4.04 20 0.26 0.42 ++++++++++++++*+++++ # peak 3132 # SUP 4.76 Upper HN LEU 104 - QD1 LEU 104 3.86 6 0.07 0.21 + + * + + + # peak 3140 # SUP 6.86 HN PHE 72 - QD1 LEU 73 # SUP 4.25 Upper HB2 PHE 97 - HB2 ASP- 105 3.90 11 0.09 0.20 *++ ++ + ++++ + # peak 3147 # SUP 4.55 HB2 ASP- 105 - QE LYS+ 106 # SUP 3.52 Upper HB3 ASP- 105 - HN LYS+ 106 3.84 15 0.13 0.21 + *++++++ ++++++ + # peak 3151 # SUP 3.62 Upper HN VAL 107 - QG1 VAL 107 3.29 13 0.11 0.19 ++ + *+++++++ ++ # peak 3192 # SUP 3.52 Upper QD PHE 55 - HA LYS+ 112 3.64 19 0.38 0.63 ++ ++++++*++++++++++ # peak 3213 # SUP 1.64 Upper QB GLU- 114 - HN LEU 115 3.28 6 0.04 0.18 + + *+ + + # peak 3236 # SUP 4.96 Upper QG GLU- 114 - HN LEU 115 3.96 8 0.08 0.25 + * ++ + +++ # peak 3238 # SUP 5.68 Upper QG1 VAL 107 - QG GLU- 114 3.17 13 0.13 0.23 ++++ ++ *++ + +++ # peak 3239 # SUP 1.64 Upper HN LEU 115 - HB3 LEU 115 3.19 10 0.08 0.23 +++ ++ + * + + + # peak 3247 # SUP 7.24 Upper HN LEU 115 - HG LEU 115 3.77 9 0.27 0.69 + + + + + + ++* # peak 3254 # SUP 7.37 Upper QE PHE 95 - QD1 LEU 115 3.07 12 0.12 0.29 +*+ ++++ + + ++ + # peak 3256 # SUP 1.50 Upper QD2 LEU 115 - HB2 GLN 116 3.88 7 0.06 0.18 ++ ++ + * + # peak 3265 # SUP 6.31 Upper HA SER 117 - QB ALA 120 3.15 8 0.07 0.23 ++ +* + + + + # peak 3273 # SUP 1.65 Upper HA THR 118 - HB THR 118 2.90 20 0.16 0.17 +++++++++++++++++++* # peak 3290 # SUP 3.11 Upper HA THR 118 - HN ILE 119 3.48 8 0.09 0.14 ++ + + +++ * # peak 3293 # SUP 5.91 Upper HA THR 118 - HB THR 118 2.79 20 0.22 0.22 *+++++++++++++++++++ # peak 3295 # SUP 3.11 HB THR 118 - HA ILE 119 # SUP 4.87 Upper QD2 LEU 115 - HG13 ILE 119 3.86 6 0.06 0.22 + * + + ++ # peak 3315 # SUP 2.25 Upper HN ILE 119 - QD1 ILE 119 3.61 7 0.08 0.21 + + *+ ++ + # peak 3327 # SUP 6.93 Upper QD2 LEU 67 - HB2 HIS 122 3.48 6 0.07 0.50 ++ ++ + * # peak 3340 # SUP 0.67 QG2 ILE 119 - HB2 HIS 122 # SUP 1.49 QD1 LEU 40 - HB2 HIS 122 # SUP 0.36 Upper HN LEU 80 - HB2 LEU 80 3.56 6 0.07 0.29 + + * ++ + # peak 3360 # SUP 6.43 Upper QD2 LEU 115 - HG3 GLN 116 3.78 9 0.09 0.29 ++ ++ + * ++ + # peak 3383 # SUP 6.79 Upper QD PHE 45 - HB2 MET 96 4.40 17 0.16 0.35 ++ ++ +*+++++ ++++++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 PRO 52 3.91 15 0.12 0.21 ++ +++++ ++++++ *+ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.85 11 0.12 0.29 +++ + +* ++++ + # peak 119 # SUP 2.18 Upper QE PHE 95 - QE LYS+ 112 4.27 9 0.08 0.21 ++++ ++ + +* # peak 128 # SUP 0.02 QE PHE 95 - HB VAL 107 # SUP 0.02 HB3 ASP- 62 - QE PHE 95 # SUP 0.02 HB3 PHE 45 - QE PHE 95 # SUP 0.02 Upper QD PHE 60 - QB ALA 64 3.41 13 0.16 0.56 + + + + ++*++ +++ + # peak 139 # SUP 1.68 Upper QD PHE 97 - HB2 LEU 104 3.62 9 0.10 0.22 + ++*+ + + ++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 4.03 20 0.29 0.62 ++++++++++++++++*+++ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.80 Upper QD PHE 60 - QE PHE 72 3.79 10 0.09 0.25 + ++ + + ++*+ + # peak 179 # SUP 0.84 HN LYS+ 66 - QE PHE 72 # SUP 0.91 Upper QD1 LEU 67 - QD PHE 72 4.15 10 0.11 0.38 + *++ ++++ ++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.17 20 0.32 0.51 +++++++++++*++++++++ # peak 187 # SUP 5.28 Upper HA TRP 87 - HD1 TRP 87 4.12 6 0.05 0.16 *+ ++ ++ # peak 222 # SUP 4.15 Upper HA TRP 49 - HE3 TRP 49 4.33 16 0.18 0.30 +++++++++++++++ * # peak 231 # SUP 1.93 HE3 TRP 49 - HA CYS 50 # SUP 1.14 Upper HB3 LYS+ 121 - HD2 HIS 122 4.07 7 0.06 0.23 + *+++ + + # peak 254 # SUP 4.75 HD2 LYS+ 121 - HD2 HIS 122 # SUP 5.28 Upper HD2 HIS 122 - QD1 LEU 123 4.13 6 0.08 0.39 + + + ++ * # peak 257 # SUP 4.53 HD2 HIS 122 - QD2 LEU 123 # SUP 3.99 Upper QG2 THR 118 - HD2 HIS 122 2.89 11 0.12 0.31 ++ ++* + ++ +++ # peak 258 # SUP 0.99 Angle PSI ALA 20 109.00 143.00 6 4.41 7.49 ++ + + + * Angle PSI THR 39 117.00 143.00 10 5.58 11.01 + +++ ++* ++ + Angle PHI LEU 40 256.00 292.00 8 4.48 8.42 + + ++* ++ + Angle PHI THR 46 205.00 237.00 6 4.28 8.42 +* + + + + Angle PSI CYS 53 308.00 328.00 18 8.12 17.31 ++++++++++*+++++ + + Angle PHI ARG+ 54 282.00 302.00 11 5.82 12.89 + ++++*+++ + + Angle PSI ALA 120 308.00 328.00 6 3.70 9.43 + ++* + + 179 violated distance constraints. 7 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.60 +/- 0.12 A (0.43..0.90 A) Average heavy atom RMSD to mean : 1.02 +/- 0.13 A (0.85..1.38 A)