Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 8.02 119 29.6 0.52 0 0.2 0.11 1 11.2 0.26 1 108.0 5.29 2 8.55 114 28.8 0.61 0 0.0 0.00 4 11.5 0.33 4 108.4 8.99 3 8.59 110 28.5 0.83 0 0.1 0.04 3 12.1 0.27 5 113.6 9.89 4 8.63 116 29.4 0.68 0 0.1 0.11 1 9.5 0.23 3 101.1 6.48 5 8.84 114 29.2 0.78 0 0.0 0.00 4 12.1 0.24 3 108.4 9.47 6 8.99 127 31.9 0.81 0 0.0 0.04 5 10.7 0.29 4 101.0 8.00 7 9.21 129 30.9 0.49 0 0.0 0.03 3 12.6 0.23 6 140.9 8.16 8 9.24 127 32.2 0.50 0 0.3 0.19 1 11.4 0.25 4 120.4 8.79 9 9.42 134 32.3 0.52 0 0.3 0.18 3 12.2 0.21 5 112.4 6.55 10 9.45 121 31.4 0.79 0 0.1 0.05 4 10.9 0.23 3 108.2 8.20 11 9.59 133 32.3 0.43 0 0.0 0.00 4 13.0 0.31 3 124.9 10.59 12 9.65 127 32.7 0.79 0 0.1 0.10 0 11.6 0.18 3 91.3 6.17 13 9.67 141 33.6 0.53 0 0.1 0.11 3 12.0 0.26 3 120.6 8.23 14 9.76 128 31.9 0.78 0 0.0 0.02 3 11.9 0.23 5 125.2 7.91 15 9.84 120 31.1 0.81 0 0.1 0.08 2 12.1 0.25 2 105.4 9.46 16 9.90 128 32.9 0.64 0 0.0 0.00 4 12.6 0.34 2 111.0 6.97 17 10.05 112 31.4 0.90 0 0.1 0.09 3 11.4 0.26 7 143.2 7.43 18 10.08 125 31.3 0.57 0 0.1 0.09 2 12.2 0.36 8 135.4 8.18 19 10.31 128 33.5 0.56 0 0.2 0.19 6 12.2 0.28 6 104.9 6.49 20 10.33 127 33.0 0.70 0 0.1 0.08 4 12.8 0.28 5 126.9 8.72 Ave 9.41 124 31.4 0.66 0 0.1 0.07 3 11.8 0.26 4 115.6 8.00 +/- 0.62 8 1.5 0.14 0 0.1 0.06 1 0.8 0.04 2 13.5 1.33 Min 8.02 110 28.5 0.43 0 0.0 0.00 0 9.5 0.18 1 91.3 5.29 Max 10.33 141 33.6 0.90 0 0.3 0.19 6 13.0 0.36 8 143.2 10.59 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 4.18 20 0.18 0.28 ++++++++++++++++++*+ # peak 462 # SUP 1.22 Upper HN GLY 101 - HN LYS+ 102 3.46 6 0.10 0.43 + + * + + + # peak 531 # SUP 3.14 Upper HN ILE 103 - HN LEU 104 4.31 19 0.23 0.35 ++++ ++++++++*++++++ # peak 535 # SUP 6.66 Upper HN LYS+ 111 - HN LYS+ 112 3.97 20 0.31 0.43 +++*++++++++++++++++ # peak 556 # SUP 5.43 Upper HB2 LEU 123 - HN ALA 124 3.95 19 0.18 0.33 + +++++++++++++++*++ # peak 592 # SUP 4.63 Upper HN LYS+ 121 - QD1 LEU 123 4.04 19 0.23 0.41 +++ ++++++++++*+++++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 4.03 10 0.14 0.45 + + ++* + + +++ # peak 617 # SUP 5.05 HG2 GLN 116 - HN SER 117 # SUP 5.39 Upper HN ILE 103 - HG13 ILE 103 3.83 18 0.21 0.36 ++++++++*+++ ++++++ # peak 635 # SUP 6.23 Upper HN LYS+ 106 - QG2 THR 118 4.53 14 0.12 0.19 ++++* + +++++ + ++ # peak 650 # SUP 2.21 Upper QD1 ILE 56 - HN LYS+ 112 3.86 19 0.23 0.30 ++++++ ++++++++++*++ # peak 681 # SUP 1.74 Upper QG1 VAL 107 - HN GLU- 114 4.64 7 0.10 0.44 + + * + + + + # peak 694 # SUP 1.09 HD3 LYS+ 112 - HN GLU- 114 # SUP 1.81 Upper HB2 LYS+ 99 - HN GLU- 100 4.34 6 0.06 0.20 + + + ++ * # peak 699 # SUP 5.61 Upper HB VAL 41 - HN LEU 98 3.92 14 0.19 0.42 + + ++ ++++++ *+ ++ # peak 708 # SUP 5.52 HN LEU 98 - HG12 ILE 103 # SUP 2.49 Upper HB3 MET 96 - HN PHE 97 4.22 12 0.12 0.34 + +++ +++ +++ * + # peak 717 # SUP 6.07 Upper QD1 ILE 89 - HN MET 96 4.33 8 0.10 0.19 ++* +++ ++ # peak 726 # SUP 1.50 Upper HN TRP 87 - QB ALA 88 4.36 8 0.09 0.21 + +*+++ ++ # peak 773 # SUP 2.15 Upper HB3 LYS+ 74 - HN VAL 75 4.26 9 0.08 0.25 *+ + + ++ ++ + # peak 830 # SUP 4.36 Upper QD2 LEU 73 - HN LYS+ 74 3.70 20 0.28 0.49 ++++++*+++++++++++++ # peak 837 # SUP 5.49 Upper HN LEU 67 - HB2 LEU 67 3.32 7 0.11 0.44 *+++ + ++ # peak 875 # SUP 5.09 Upper HN LEU 67 - QD1 LEU 67 3.89 12 0.14 0.30 + + +++ ++++ + +* # peak 878 # SUP 4.24 Upper QB ALA 64 - HN LYS+ 66 4.38 7 0.07 0.20 ++ + * + + + # peak 884 # SUP 3.12 Upper HG LEU 63 - HN ALA 64 4.51 15 0.23 0.48 +++++++++* ++ + + + # peak 896 # SUP 6.89 Upper HN ILE 56 - QG1 ILE 56 3.86 11 0.11 0.20 + ++++ * + ++++ # peak 937 # SUP 5.11 Upper HN ARG+ 54 - HB2 ARG+ 54 3.20 17 0.15 0.22 ++++++++++ +++*++ + # peak 944 # SUP 6.61 Upper HN CYSS 50 - HN CYSS 53 4.64 19 0.24 0.37 ++ *++++++++++++++++ # peak 973 # SUP 0.85 Upper HN ASP- 44 - HB2 LYS+ 74 4.55 16 0.15 0.33 ++++*+++++++++ ++ # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.37 Upper QG1 VAL 43 - HN ASP- 44 4.15 17 0.19 0.29 ++++++*++++++++ ++ # peak 1008 # SUP 4.17 Upper HN VAL 43 - HA MET 96 4.45 7 0.08 0.23 *+++ ++ + # peak 1011 # SUP 1.50 Upper QD1 LEU 40 - HN VAL 42 4.41 18 0.22 0.41 ++ ++*+++++++++++++ # peak 1021 # SUP 1.31 Upper HG LEU 40 - HN VAL 41 3.57 14 0.26 0.67 + * ++++++++++++ # peak 1027 # SUP 3.95 Upper HN GLN 32 - QG GLN 32 3.67 7 0.08 0.25 + ++ + +* + # peak 1090 # SUP 4.53 Upper HN LYS+ 33 - HG2 LYS+ 33 3.60 16 0.19 0.27 + ++ ++++++*++ +++ + # peak 1099 # SUP 4.34 Upper HN TRP 27 - QG2 VAL 75 4.38 15 0.13 0.21 +++++* +++ ++++++ # peak 1137 # SUP 0.75 Upper HE1 TRP 27 - QG2 VAL 43 3.79 13 0.12 0.20 +++ + ++*++++ ++ # peak 1140 # SUP 0.92 HE1 TRP 27 - QD2 LEU 31 # SUP 1.24 Upper HB2 HIS 22 - HN THR 23 4.40 8 0.10 0.18 ++ * ++ + ++ # peak 1156 # SUP 5.15 Upper HN ILE 119 - QB ALA 120 3.84 20 0.17 0.23 ++++++++++++++*+++++ # peak 1183 # SUP 3.77 HB3 LEU 115 - HN ILE 119 # SUP 0.98 HG LEU 115 - HN ILE 119 # SUP 1.24 Upper HN GLN 17 - HN VAL 18 4.15 20 0.25 0.27 +++++++++++*++++++++ # peak 1195 # SUP 5.66 Upper QB LEU 98 - HN ILE 103 4.24 8 0.10 0.32 + + +*+++ + # peak 1224 # SUP 1.70 Upper HN LYS+ 81 - QB ALA 84 4.06 20 0.18 0.23 +++++*++++++++++++++ # peak 1233 # SUP 0.75 Upper QB ALA 64 - HN PHE 72 4.47 7 0.07 0.29 ++ + + ++* # peak 1240 # SUP 2.48 Upper QD1 LEU 73 - HN LYS+ 74 4.47 8 0.10 0.32 + + * ++++ + # peak 1242 # SUP 0.02 HN LYS+ 74 - QD2 LEU 80 # SUP 0.02 Upper HA ILE 19 - QD1 ILE 19 2.85 17 0.14 0.20 ++++ + ++++++*+++++ # peak 89 # SUP 4.46 QG2 VAL 18 - HA ILE 19 # SUP 4.92 Upper HB ILE 19 - QD1 ILE 19 2.72 7 0.09 0.15 + ++ + *+ + # peak 94 # SUP 3.74 QG2 VAL 18 - HB ILE 19 # SUP 5.02 Upper HA VAL 24 - QG1 VAL 24 2.90 11 0.16 0.32 + +++ *++ + +++ # peak 137 # SUP 3.41 Upper HA GLU- 25 - HG3 GLU- 25 3.15 20 0.21 0.39 +++++++++++++++++*++ # peak 144 # SUP 3.72 Upper HB2 GLU- 25 - HG3 GLU- 25 2.53 16 0.20 0.25 + +++*++++ +++++ ++ # peak 161 # SUP 3.74 Upper HA GLU- 29 - HB2 GLU- 29 2.68 18 0.28 0.32 +++++ +*++++++++ +++ # peak 193 # SUP 4.73 Upper HA LEU 31 - HB2 LEU 31 2.88 20 0.14 0.14 ++++++++++++++++*+++ # peak 225 # SUP 6.00 Upper HA LEU 31 - QD1 LEU 31 3.71 10 0.10 0.21 ++ + ++* + +++ # peak 248 # SUP 4.84 Upper HA LYS+ 33 - QD LYS+ 33 3.61 16 0.17 0.25 + ++ ++*++++++ +++ + # peak 273 # SUP 5.01 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 7 0.06 0.17 ++ ++*+ + # peak 296 # SUP 4.55 Upper HA LYS+ 38 - HG3 LYS+ 38 3.27 15 0.12 0.20 + ++*+++++++++ ++ # peak 351 # SUP 6.32 Upper HA LYS+ 38 - QD LYS+ 38 3.63 6 0.07 0.23 ++* + + + # peak 352 # SUP 5.75 Upper HA ARG+ 54 - HB2 ARG+ 54 2.63 20 0.20 0.25 +++++++++++++++++++* # peak 539 # SUP 5.01 Upper HA LYS+ 74 - QE LYS+ 74 2.77 12 0.23 0.49 + + ++*+++ + ++ + # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.81 11 0.13 0.25 +++++ + ++ +* + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - QE LYS+ 74 3.13 7 0.07 0.23 +*+ ++ ++ # peak 883 # SUP 4.62 Upper HA THR 94 - HB THR 94 2.93 7 0.08 0.12 + + ++ + + * # peak 1091 # SUP 2.43 Upper HA LYS+ 99 - HG3 LYS+ 99 3.21 12 0.14 0.41 ++ * + + ++ +++ + + # peak 1160 # SUP 6.44 Upper HA GLU- 100 - HG2 GLU- 100 3.01 6 0.08 0.35 + + +* + + # peak 1197 # SUP 4.73 Upper HB2 GLU- 100 - HG2 GLU- 100 2.80 20 0.23 0.26 ++++++++*+++++++++++ # peak 1207 # SUP 3.25 Upper HA LEU 104 - HG LEU 104 3.32 15 0.12 0.18 + ++* ++++ ++ ++ +++ # peak 1269 # SUP 5.80 Upper HA LEU 104 - QD1 LEU 104 3.42 19 0.20 0.49 ++++++ ++++++*++++++ # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HD3 LYS+ 111 4.01 15 0.13 0.36 + *+ ++++++ +++++ + # peak 1375 # SUP 6.21 Upper HA LYS+ 111 - HG2 LYS+ 111 3.43 15 0.11 0.16 +++ ++++ + ++++ ++* # peak 1384 # SUP 7.31 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.65 18 0.17 0.21 ++*+ +++++++++ +++++ # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.52 18 0.15 0.34 +++* +++++++++ +++++ # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.80 15 0.23 0.33 +++ ++++ +++++*++ # peak 1460 # SUP 6.21 Upper HA GLN 116 - HB2 GLN 116 2.85 19 0.18 0.20 ++++++++++++++ *++++ # peak 1483 # SUP 5.00 Upper HB2 GLN 116 - HG2 GLN 116 2.53 8 0.12 0.52 + + ++ ++ * + # peak 1489 # SUP 5.16 Upper HA ILE 119 - QD1 ILE 119 3.23 9 0.12 0.48 + +*+ + ++++ # peak 1502 # SUP 5.87 Upper QG2 ILE 119 - HG12 ILE 119 2.95 20 0.16 0.29 +++++++++*++++++++++ # peak 1517 # SUP 6.05 Upper QG2 ILE 119 - HG13 ILE 119 2.73 10 0.10 0.19 ++*+ +++ ++ + # peak 1523 # SUP 5.85 Upper HA LEU 123 - HG LEU 123 3.45 16 0.20 0.29 + + +++*+++++++++ + # peak 1579 # SUP 5.42 Upper HB2 LEU 123 - QD2 LEU 123 2.94 13 0.10 0.24 + + +++++++ + ++ * # peak 1587 # SUP 4.75 Upper HB3 LEU 123 - QD1 LEU 123 2.97 17 0.14 0.24 + + +++++++++++++ +* # peak 1636 # SUP 5.84 Upper HZ PHE 45 - QG2 VAL 75 3.29 9 0.09 0.22 + + *+ ++++ + # peak 2240 # SUP 0.75 HZ3 TRP 27 - QG2 VAL 75 # SUP 0.99 Upper HB3 MET 92 - HB3 PRO 93 3.34 20 0.28 0.36 +++++++++++++++++++* # peak 2257 # SUP 1.81 Upper HN VAL 18 - QG2 VAL 18 2.96 12 0.11 0.20 + + + +++ + *++++ # peak 2322 # SUP 5.45 Upper HB3 CYS 21 - QD2 LEU 80 3.82 6 0.05 0.24 + ++ + *+ # peak 2360 # SUP 0.75 HB3 CYS 21 - QD1 LEU 80 # SUP 0.71 Upper HA ASN 28 - HN GLN 30 3.89 17 0.13 0.18 *+ ++ + ++++++++++++ # peak 2433 # SUP 4.59 Upper HN ASN 28 - HB3 ASN 28 3.44 16 0.10 0.12 + ++++ +++++++ *+++ # peak 2438 # SUP 5.63 Upper HN GLN 30 - HG3 GLN 30 3.54 12 0.09 0.17 ++ +++++ +* +++ # peak 2453 # SUP 6.20 Upper HN LEU 31 - HB3 LEU 31 3.43 15 0.10 0.12 + ++ ++++ +*++ +++ + # peak 2463 # SUP 7.12 Upper HA LYS+ 33 - HG2 LYS+ 33 3.68 20 0.16 0.22 +*++++++++++++++++++ # peak 2491 # SUP 5.62 Upper QG2 ILE 56 - HA ALA 110 3.27 18 0.18 0.41 ++ +++++++++++++ ++* # peak 2494 # SUP 0.75 HA PHE 55 - QG2 ILE 56 # SUP 3.64 Upper QB GLU- 36 - HN SER 37 3.51 9 0.06 0.16 + + * ++ ++ ++ # peak 2520 # SUP 3.71 Upper HB THR 39 - HN LEU 40 3.77 6 0.05 0.33 + ++ * + + # peak 2536 # SUP 3.88 Upper HA LEU 40 - QD1 LEU 40 3.68 20 0.23 0.37 +*++++++++++++++++++ # peak 2544 # SUP 4.57 Upper HG LEU 40 - QG2 VAL 70 3.38 11 0.12 0.35 + +* + +++++++ # peak 2556 # SUP 3.98 Upper HN ASP- 44 - HB3 ASP- 44 3.45 10 0.11 0.30 + + +++ ++ +* + # peak 2600 # SUP 3.33 Upper QB ALA 47 - QB CYSS 50 3.50 20 0.32 0.46 *+++++++++++++++++++ # peak 2627 # SUP 4.23 Upper HB3 PRO 52 - HD3 PRO 93 3.72 19 0.16 0.21 ++*++++++++++++++++ # peak 2632 # SUP 2.04 Upper HB3 CYSS 53 - HN ARG+ 54 4.04 11 0.13 0.28 +* +++++++ + + # peak 2654 # SUP 5.10 Upper QD1 ILE 56 - HN ALA 57 3.74 15 0.15 0.37 ++ * +++++ +++ + +++ # peak 2694 # SUP 3.88 Upper HN ILE 56 - QD1 ILE 56 3.44 20 0.26 0.90 ++++++++++++++++*+++ # peak 2695 # SUP 4.50 QD1 ILE 56 - QE PHE 60 # SUP 0.75 Upper HN ALA 57 - QB ALA 57 2.81 20 0.24 0.27 +++*++++++++++++++++ # peak 2703 # SUP 4.46 Upper HN ASP- 62 - HB2 LEU 63 4.13 15 0.16 0.31 +++++++ ++++++ +* # peak 2771 # SUP 4.54 Upper HN LEU 63 - HG LEU 63 3.49 8 0.13 0.61 + ++*+ + ++ # peak 2775 # SUP 7.59 Upper QB ALA 61 - QB ALA 64 3.78 12 0.14 0.36 +++++++ *+ + ++ # peak 2787 # SUP 1.15 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.20 Upper QG1 VAL 70 - HZ PHE 72 3.73 19 0.32 0.46 +++++++++++++++ +++* # peak 2864 # SUP 3.38 QG1 VAL 70 - QD PHE 72 # SUP 2.62 Upper HB3 PHE 72 - QD2 LEU 73 3.47 19 0.15 0.24 +++++++++++*++++++ + # peak 2880 # SUP 5.64 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper QB ALA 64 - HB3 PHE 72 3.53 13 0.11 0.31 ++ + + +++++* +++ # peak 2881 # SUP 2.48 Upper HG3 GLN 30 - HA LEU 73 3.66 16 0.13 0.25 ++++ +++++++*++++ # peak 2887 # SUP 0.74 HB2 GLN 30 - HA LEU 73 # SUP 0.75 Upper QD1 LEU 80 - HN LYS+ 81 3.32 6 0.08 0.25 ++ * + + + # peak 2919 # SUP 4.07 HN THR 23 - QD1 LEU 80 # SUP 1.62 Upper HB ILE 89 - QD1 ILE 89 3.01 18 0.13 0.17 ++++++++++* +++++++ # peak 2961 # SUP 5.31 Upper HN PHE 45 - HB THR 94 4.13 11 0.11 0.21 ++ ++ *+ ++ +++ # peak 3027 # SUP 3.30 Upper QD1 LEU 63 - HB3 PHE 95 3.62 16 0.16 0.27 +++++ +++++ ++ *++ + # peak 3040 # SUP 0.86 HB3 PHE 95 - QD2 LEU 115 # SUP 0.58 Upper HB2 MET 96 - HN PHE 97 3.88 9 0.09 0.15 + +* + + + +++ # peak 3049 # SUP 6.07 Upper QD1 ILE 89 - HB2 MET 96 3.83 12 0.11 0.23 ++ + +++ ++ + +* + # peak 3054 # SUP 1.50 Upper HN VAL 41 - QB LEU 98 3.92 15 0.15 0.33 ++++ ++*+++ +++++ # peak 3083 # SUP 3.31 Upper QD1 LEU 98 - HA ILE 103 3.08 12 0.13 0.36 + + ++ + + ++ *+ ++ # peak 3087 # SUP 3.61 Upper QD2 LEU 40 - HB2 LYS+ 99 3.64 7 0.06 0.17 + + + * + ++ # peak 3090 # SUP 2.31 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.28 9 0.09 0.21 +++ + + +* ++ # peak 3103 # SUP 5.17 Upper HA LYS+ 102 - HB ILE 103 4.02 20 0.30 0.50 +++++++++++++++++++* # peak 3132 # SUP 4.77 Upper HN LEU 104 - QD1 LEU 104 3.85 11 0.11 0.27 + + + *+++ ++ + + # peak 3140 # SUP 6.88 HN PHE 72 - QD1 LEU 73 # SUP 4.28 Upper HG2 LYS+ 74 - HN VAL 75 3.77 8 0.07 0.21 +++ *+ ++ + # peak 3210 # SUP 5.64 Upper QB GLU- 114 - HN LEU 115 3.27 7 0.05 0.22 + + * + + + + # peak 3236 # SUP 4.92 Upper QG GLU- 114 - HN LEU 115 3.94 9 0.09 0.30 + + + + + *+ ++ # peak 3238 # SUP 5.64 Upper QG1 VAL 107 - QG GLU- 114 3.16 14 0.16 0.32 +++ + *++ ++ +++++ # peak 3239 # SUP 1.35 Upper HN LEU 115 - HB3 LEU 115 3.17 18 0.16 0.25 +++ ++++++++++*++++ # peak 3247 # SUP 7.24 Upper HA THR 118 - HB THR 118 2.89 20 0.17 0.17 +++*++++++++++++++++ # peak 3290 # SUP 3.12 Upper HA THR 118 - HN ILE 119 3.46 12 0.11 0.13 + +* ++ + + ++ +++ # peak 3293 # SUP 5.92 Upper HA THR 118 - HB THR 118 2.78 20 0.23 0.23 ++++*+++++++++++++++ # peak 3295 # SUP 3.12 HB THR 118 - HA ILE 119 # SUP 4.99 Upper HN ILE 119 - QD1 ILE 119 3.59 18 0.19 0.28 ++++ +++++*++ ++++++ # peak 3327 # SUP 6.94 Upper QD2 LEU 115 - HG3 GLN 116 3.76 14 0.19 0.48 + + +++++++ ++ *++ # peak 3383 # SUP 6.80 Upper HB2 HIS 22 - HD2 HIS 22 3.77 8 0.06 0.14 +++ + * ++ + # peak 56 # SUP 2.33 Upper QD PHE 45 - HB2 MET 96 4.41 7 0.07 0.18 * + + + + ++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 PRO 52 3.91 20 0.20 0.30 +++++++++++++++*++++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.86 20 0.31 0.36 ++++++++++++++*+++++ # peak 119 # SUP 2.13 Upper QG1 ILE 56 - QE PHE 95 4.13 10 0.10 0.28 + + ++++ * + ++ # peak 129 # SUP 0.61 Upper QE PHE 95 - QD2 LEU 115 3.79 20 0.27 0.42 ++++++++++++++*+++++ # peak 131 # SUP 2.19 QD1 LEU 63 - QE PHE 95 # SUP 0.93 Upper QD1 ILE 56 - QD PHE 60 3.47 6 0.10 0.64 *+ + ++ + # peak 138 # SUP 0.75 Upper QD PHE 60 - QB ALA 64 3.41 17 0.20 0.32 ++++*++++++ ++ +++ + # peak 139 # SUP 1.73 Upper QD PHE 97 - QG1 VAL 107 3.49 17 0.17 0.28 +++++* +++++++++++ # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.63 10 0.09 0.17 + + + * + ++ +++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HA ILE 119 4.03 20 0.36 0.78 +++++++++++++*++++++ # peak 150 # SUP 1.50 QD PHE 59 - HA THR 118 # SUP 0.81 Upper QD PHE 60 - HB3 PHE 72 4.27 13 0.13 0.25 ++ ++*++ ++ + +++ # peak 173 # SUP 1.90 HB2 ASP- 44 - QD PHE 60 # SUP 0.75 Upper QD1 LEU 67 - QD PHE 72 4.15 10 0.11 0.31 ++ + + ++ +*+ + # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.18 15 0.13 0.34 ++ + + +++*+++++ ++ # peak 187 # SUP 5.28 Upper HA TRP 49 - HE3 TRP 49 4.33 20 0.16 0.23 +++++++*++++++++++++ # peak 231 # SUP 1.89 HE3 TRP 49 - HA CYSS 50 # SUP 1.19 Upper QG2 THR 118 - HD2 HIS 122 2.90 7 0.09 0.27 + ++ ++ *+ # peak 258 # SUP 0.98 Upper SG CYSS 50 - CB CYSS 53 3.10 9 0.08 0.20 ++ +++ *+ + + Angle PSI THR 39 117.00 143.00 19 7.13 10.59 +++++++++*+++++++++ Angle PHI LEU 40 256.00 292.00 17 6.58 9.46 ++++++++++ ++*+ +++ Angle PSI SER 48 322.00 342.00 6 4.07 5.68 ++ ++* + Angle PSI LYS+ 111 112.00 174.00 6 4.16 6.40 + + + *++ 143 violated distance constraints. 4 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.45 +/- 0.09 A (0.32..0.75 A) Average heavy atom RMSD to mean : 0.87 +/- 0.08 A (0.76..1.09 A)