Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 11.46 104 27.1 0.60 3 10.8 0.27 10 193.7 30.83 2 11.55 119 30.7 0.78 3 9.4 0.22 9 184.7 27.60 3 11.69 121 30.2 0.67 2 11.3 0.28 9 188.7 30.32 4 11.77 120 31.4 0.72 3 10.4 0.22 8 192.7 29.89 5 11.77 120 31.0 0.78 3 11.0 0.23 6 179.9 31.08 6 11.80 102 27.6 0.72 6 10.3 0.26 6 192.3 30.05 7 11.86 119 31.0 0.69 2 10.6 0.22 7 188.9 27.41 8 12.05 105 30.3 0.73 3 11.7 0.26 6 182.9 27.56 9 12.45 116 31.4 0.56 3 10.9 0.24 6 194.0 34.56 10 12.71 126 33.8 0.60 4 11.8 0.27 7 192.2 28.03 11 12.85 130 35.3 0.60 2 10.9 0.21 5 196.8 28.43 12 13.18 109 30.7 0.60 3 11.4 0.34 7 189.0 31.38 13 13.29 125 33.2 0.73 5 12.3 0.35 5 178.6 31.53 14 13.51 104 30.2 0.71 3 12.0 0.29 5 203.3 33.12 15 13.64 137 34.7 0.56 8 13.7 0.29 6 198.3 28.08 16 13.86 143 36.5 0.73 4 11.8 0.23 6 201.4 26.72 17 13.87 142 35.3 0.66 4 13.0 0.22 10 213.4 29.87 18 13.98 128 34.8 0.58 7 11.8 0.29 9 220.6 28.99 19 14.19 120 33.5 0.87 7 13.9 0.29 7 211.0 27.75 20 14.21 121 31.9 0.61 4 12.6 0.32 8 214.4 31.80 Ave 12.78 121 32.0 0.67 4 11.6 0.27 7 195.8 29.75 +/- 0.96 12 2.5 0.08 2 1.1 0.04 2 11.4 2.05 Min 11.46 102 27.1 0.56 2 9.4 0.21 5 178.6 26.72 Max 14.21 143 36.5 0.87 8 13.9 0.35 10 220.6 34.56 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 70 - QE PHE 72 4.34 6 0.06 0.18 * + + ++ + # peak 428 # SUP 1.50 Upper HN VAL 42 - HN LEU 71 4.44 10 0.09 0.22 + + +++ +++ * + # peak 435 # SUP 2.34 Upper HA THR 46 - HN THR 77 4.21 16 0.16 0.29 ++ +++ *+ +++++++++ # peak 462 # SUP 1.22 Upper HA TRP 87 - HN ILE 89 4.20 14 0.15 0.29 ++++ ++++ + +++*+ # peak 494 # SUP 0.86 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN GLN 90 - HN ALA 91 3.03 6 0.06 0.18 + + + + + * # peak 499 # SUP 6.75 Upper HN LYS+ 111 - HN LYS+ 112 4.00 20 0.37 0.43 ++*+++++++++++++++++ # peak 556 # SUP 5.34 Upper HB2 LEU 123 - HN ALA 124 3.98 8 0.11 0.21 + + + +++ * + # peak 592 # SUP 4.56 Upper HN LYS+ 121 - QD1 LEU 123 4.07 18 0.20 0.30 ++++++++ *++ +++++++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 4.06 20 0.29 0.38 ++++++++++*+++++++++ # peak 617 # SUP 5.35 HG2 GLN 116 - HN SER 117 # SUP 5.68 Upper HB2 LEU 115 - HN GLN 116 3.31 9 0.07 0.17 +++ + + + ++ * # peak 622 # SUP 7.61 QB GLU- 114 - HN GLN 116 # SUP 4.24 Upper HN LEU 115 - HB2 GLN 116 4.18 20 0.33 0.44 +++*++++++++++++++++ # peak 628 # SUP 5.24 Upper HN ILE 103 - HG13 ILE 103 3.86 10 0.15 0.36 + ++ +++ *+ ++ # peak 635 # SUP 6.24 Upper QG2 VAL 107 - HN GLU- 114 4.68 9 0.09 0.26 +* +++ + + + + # peak 694 # SUP 1.37 Upper HB VAL 41 - HN LEU 98 3.95 9 0.18 0.58 + ++ ++ ++ * + # peak 708 # SUP 5.49 HN LEU 98 - HG12 ILE 103 # SUP 2.15 Upper QG2 ILE 89 - HN THR 94 4.46 13 0.13 0.27 +++* ++ ++ + ++++ # peak 737 # SUP 0.75 Upper QB ALA 91 - HN MET 92 3.45 13 0.13 0.23 ++++ ++ ++ * ++++ # peak 741 # SUP 3.64 Upper QD1 ILE 89 - HN GLN 90 4.32 13 0.18 0.40 ++++ *+ ++ + ++++ # peak 760 # SUP 5.83 Upper HN LEU 67 - QD1 LEU 67 3.92 6 0.08 0.27 ++ + + +* # peak 878 # SUP 4.30 Upper HG LEU 63 - HN ALA 64 4.54 18 0.17 0.49 +++++++++ +++++* +++ # peak 896 # SUP 6.89 Upper QG1 ILE 56 - HN PHE 59 4.30 8 0.06 0.22 ++++ + * + + # peak 926 # SUP 3.21 Upper HN ILE 56 - QG1 ILE 56 3.89 20 0.18 0.26 +++++++++++++++*++++ # peak 937 # SUP 5.39 Upper HN ARG+ 54 - HB2 ARG+ 54 3.23 14 0.10 0.16 +++++++++ +*+ ++ # peak 944 # SUP 6.48 Upper QB ALA 47 - HN CYS 50 4.16 11 0.11 0.32 ++++ ++ + * + + + # peak 949 # SUP 1.82 Upper HN CYS 50 - HN CYS 53 4.68 18 0.25 0.66 +++ +++++++++++*+++ # peak 973 # SUP 0.85 Upper HG2 GLN 30 - HN LEU 31 4.28 10 0.09 0.20 + + + ++ + +*+ + # peak 996 # SUP 7.16 HB3 ASN 28 - HN LEU 31 # SUP 1.43 Upper HN ASP- 44 - HB2 LEU 73 4.45 6 0.07 0.18 + + * + + + # peak 1005 # SUP 3.17 Upper HN ASP- 44 - HB2 LYS+ 74 4.59 10 0.10 0.23 + + +++*+ +++ # peak 1006 # SUP 1.22 HN ASP- 44 - HD3 LYS+ 74 # SUP 1.37 Upper QG1 VAL 43 - HN ASP- 44 4.18 6 0.07 0.27 ++ ++ *+ # peak 1008 # SUP 4.17 Upper QD1 LEU 40 - HN VAL 42 4.45 9 0.09 0.27 ++ + ++ +* + + # peak 1021 # SUP 0.92 Upper HN GLN 30 - HG LEU 31 4.16 11 0.20 0.71 ++ + ++ + *++++ # peak 1080 # SUP 5.91 Upper HB3 GLU- 29 - HN GLN 30 3.38 7 0.08 0.20 + + + +++ * # peak 1083 # SUP 4.78 HG3 GLU- 29 - HN GLN 30 # SUP 5.82 Upper HN LYS+ 33 - HG2 LYS+ 33 3.63 12 0.13 0.26 +++++++* + ++ + # peak 1099 # SUP 4.35 Upper HN ASN 28 - HG3 GLU- 29 4.55 6 0.09 0.30 + + +* ++ # peak 1127 # SUP 4.02 HB2 GLU- 25 - HN ASN 28 # SUP 0.91 Upper HE1 TRP 27 - QD2 LEU 31 3.81 8 0.09 0.19 + + * + +++ + # peak 1140 # SUP 1.84 HE1 TRP 27 - QG2 VAL 43 # SUP 0.62 Upper HN GLN 17 - HN VAL 18 4.18 20 0.23 0.24 ++++++++++++++++++*+ # peak 1195 # SUP 5.64 Upper HN ASP- 44 - QD PHE 60 4.43 7 0.05 0.15 + + + * ++ + # peak 1209 # SUP 0.75 HN ASP- 44 - QE PHE 59 # SUP 0.23 Upper QG2 ILE 89 - HN ALA 91 3.54 13 0.18 0.33 ++++ ++ ++ + +*++ # peak 1231 # SUP 2.99 Upper HN LYS+ 81 - QB ALA 84 4.09 19 0.25 0.39 ++++++*++++++ ++++++ # peak 1233 # SUP 0.75 Upper QD1 LEU 73 - HN LYS+ 74 4.50 7 0.10 0.23 + ++ + ++ * # peak 1242 # SUP 5.02 Upper HG3 LYS+ 33 - HN ALA 34 3.22 8 0.17 0.54 ++ ++ ++ *+ # peak 1294 # SUP 5.71 HN LEU 80 - QB ALA 84 # SUP 0.99 Upper HA VAL 18 - QG2 VAL 18 2.98 8 0.07 0.20 +++*+ + ++ # peak 72 # SUP 4.14 Upper HA ILE 19 - QD1 ILE 19 2.86 14 0.12 0.19 + *++ +++ + ++ ++ ++ # peak 89 # SUP 4.70 Upper HB ILE 19 - QD1 ILE 19 2.73 20 0.25 0.31 ++++++++++++++*+++++ # peak 94 # SUP 3.96 Upper HA VAL 24 - QG1 VAL 24 2.91 8 0.11 0.29 ++ + + ++ +* # peak 137 # SUP 3.40 Upper HA GLU- 25 - HG3 GLU- 25 3.16 20 0.18 0.39 ++++++++++++*+++++++ # peak 144 # SUP 3.73 Upper HB2 GLU- 25 - HG3 GLU- 25 2.54 18 0.21 0.25 ++*++++ ++++ +++++++ # peak 161 # SUP 3.86 Upper HA GLU- 29 - HB2 GLU- 29 2.69 19 0.30 0.33 ++++++++++++++* ++++ # peak 193 # SUP 4.74 Upper HA LEU 31 - HB2 LEU 31 2.89 20 0.13 0.13 +++++++*++++++++++++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.34 16 0.18 0.30 ++ + ++ +++++ *+++++ # peak 227 # SUP 5.99 Upper HA LEU 31 - QD1 LEU 31 3.33 15 0.14 0.33 ++ + ++ +*+++ +++ ++ # peak 228 # SUP 4.85 Upper HA LYS+ 33 - QD LYS+ 33 3.62 13 0.17 0.37 ++++++++ + ++ +* # peak 273 # SUP 5.12 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 10 0.08 0.16 ++++++++ * + # peak 296 # SUP 4.54 Upper HA LYS+ 38 - HG3 LYS+ 38 3.29 9 0.10 0.22 ++ + + ++ ++* # peak 351 # SUP 6.35 Upper HA LYS+ 38 - QD LYS+ 38 3.65 10 0.09 0.24 +++ ++ + +* ++ # peak 352 # SUP 5.74 Upper HA VAL 41 - HB VAL 41 2.88 11 0.08 0.14 ++ +* + + ++++ + # peak 402 # SUP 4.00 Upper HA ARG+ 54 - HB2 ARG+ 54 2.64 17 0.16 0.25 ++++++++++ +++*+++ # peak 539 # SUP 4.90 Upper HA LYS+ 74 - QE LYS+ 74 2.78 9 0.11 0.32 +++* + + +++ # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.82 11 0.13 0.24 +*+ ++++++ + + # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - QE LYS+ 74 3.14 8 0.10 0.24 +*+ + + +++ # peak 883 # SUP 4.62 Upper HB2 GLU- 100 - HG2 GLU- 100 2.68 19 0.26 0.38 ++++++++++++++*+++ + # peak 1201 # SUP 2.96 Upper HA LEU 104 - HG LEU 104 3.33 7 0.07 0.24 + + ++ + + * # peak 1269 # SUP 5.79 Upper HA LEU 104 - QD1 LEU 104 3.44 15 0.12 0.22 ++ ++ + *++++++ +++ # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HD3 LYS+ 111 4.03 9 0.11 0.44 ++ + + + +*+ + # peak 1375 # SUP 6.21 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.66 16 0.15 0.22 +* + +++ +++++++++ + # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.53 15 0.11 0.22 ++ + +++ ++ +++*++ + # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.81 12 0.17 0.31 +++ + ++ + ++ * ++ # peak 1460 # SUP 6.29 Upper HB2 LEU 115 - HG LEU 115 2.85 8 0.07 0.18 + ++* + + + + # peak 1468 # SUP 6.25 Upper HA LEU 115 - QD2 LEU 115 3.00 6 0.06 0.22 + +++ * + # peak 1477 # SUP 7.54 Upper HA GLN 116 - HB2 GLN 116 2.86 18 0.14 0.17 ++++++++++ +++++* ++ # peak 1483 # SUP 5.31 Upper HB2 GLN 116 - HG2 GLN 116 2.54 13 0.17 0.37 + + + +++++ ++ *++ # peak 1489 # SUP 5.81 Upper QG2 ILE 119 - HG12 ILE 119 2.96 20 0.25 0.28 *+++++++++++++++++++ # peak 1517 # SUP 6.23 Upper HA LEU 123 - HG LEU 123 3.47 19 0.25 0.28 ++++++++++++ *++++++ # peak 1579 # SUP 5.42 Upper HB3 LEU 123 - QD1 LEU 123 2.98 19 0.13 0.24 ++++++++++*+ +++++++ # peak 1636 # SUP 5.82 Upper HB3 MET 92 - HB3 PRO 93 3.35 13 0.16 0.32 +++ + *++ + + ++++ # peak 2257 # SUP 1.81 QG1 ILE 56 - HB3 PRO 93 # SUP 0.02 Upper HB VAL 42 - QD PHE 60 3.91 6 0.10 0.51 ++ * + + + # peak 2271 # SUP 2.00 QD PHE 55 - HB2 LYS+ 112 # SUP 0.24 Upper HN VAL 18 - HB VAL 18 2.89 6 0.07 0.56 ++ + * ++ # peak 2308 # SUP 4.99 Upper HN VAL 18 - QG1 VAL 18 3.55 8 0.07 0.17 *+++++ + + # peak 2318 # SUP 5.49 Upper HA VAL 83 - HD1 TRP 87 3.73 10 0.07 0.15 + ++ ++ + +*++ # peak 2385 # SUP 4.31 Upper HA SER 82 - HN SER 85 3.62 11 0.10 0.22 ++*+ +++ ++++ # peak 2403 # SUP 1.42 Upper HB3 TRP 27 - HN ASN 28 3.70 20 0.27 0.41 ++++++++++++*+++++++ # peak 2431 # SUP 6.07 Upper HA ASN 28 - HN GLN 30 3.90 13 0.12 0.25 ++ + ++ +++ +*+++ # peak 2433 # SUP 4.54 Upper HG2 GLN 30 - HE21 GLN 30 3.54 6 0.07 0.29 * + ++ + + # peak 2451 # SUP 4.51 Upper HG3 GLN 30 - HE21 GLN 30 3.70 6 0.13 0.46 + * ++ + + # peak 2452 # SUP 3.63 Upper HB3 LEU 31 - HN GLN 32 3.61 6 0.07 0.20 +* + ++ + # peak 2464 # SUP 5.90 Upper HE22 GLN 30 - QD2 LEU 31 3.75 13 0.16 0.38 + + ++++ +++* +++ # peak 2477 # SUP 3.21 Upper HA LYS+ 33 - HG2 LYS+ 33 3.70 13 0.09 0.14 + ++++++++ + * + + # peak 2491 # SUP 5.73 Upper QG2 ILE 56 - HA ALA 110 3.29 18 0.21 0.37 ++++++++++ *++++ +++ # peak 2494 # SUP 0.73 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper HN ILE 56 - QG2 ILE 56 2.90 7 0.08 0.19 ++ + + + * + # peak 2497 # SUP 6.26 Upper HN LYS+ 38 - HG3 LYS+ 38 3.75 6 0.05 0.17 + ++ * + + # peak 2532 # SUP 5.58 HN SER 37 - HG3 LYS+ 38 # SUP 4.63 Upper HA LEU 40 - QD1 LEU 40 3.70 6 0.10 0.35 ++ * + + + # peak 2544 # SUP 4.63 Upper HG LEU 40 - QG2 VAL 70 3.39 14 0.18 0.33 + ++ ++* ++ +++++ + # peak 2556 # SUP 3.98 Upper HB2 LEU 40 - QD1 LEU 40 2.89 6 0.07 0.33 + + + + *+ # peak 2568 # SUP 4.44 Upper QG2 VAL 41 - QB LEU 98 3.08 14 0.12 0.24 ++ +++++ ++ ++*+ + # peak 2573 # SUP 2.82 Upper QG1 VAL 41 - HN LEU 98 3.69 8 0.09 0.38 + ++ + + +* + # peak 2577 # SUP 2.92 Upper QG2 VAL 42 - HN VAL 43 3.80 18 0.23 0.39 ++++++++++*+++++++ # peak 2585 # SUP 5.17 Upper QG1 VAL 42 - QD PHE 60 2.98 7 0.09 0.42 + + + +* ++ # peak 2587 # SUP 2.00 Upper QB ALA 47 - QB CYS 50 3.52 7 0.10 0.44 + + ++ + + * # peak 2627 # SUP 3.60 Upper HB3 PRO 52 - QB PHE 55 3.74 6 0.10 0.43 + +* + + + # peak 2632 # SUP 0.75 HB3 PRO 52 - HB3 CYS 53 # SUP 4.48 HB3 PRO 52 - HD3 PRO 93 # SUP 0.44 Upper QG2 ILE 56 - QD1 ILE 56 3.11 12 0.09 0.15 *+++ + + +++++ + # peak 2686 # SUP 3.89 Upper HN ASP- 62 - HB2 LEU 63 4.14 19 0.24 0.30 +++++++++ +*++++++++ # peak 2771 # SUP 4.54 Upper QB ALA 61 - QB ALA 64 3.79 12 0.09 0.24 +++ ++++ + ++ * + # peak 2787 # SUP 0.99 QB ALA 64 - HB3 LEU 67 # SUP 1.27 QB ALA 64 - QG LYS+ 66 # SUP 1.18 QB ALA 64 - HG LEU 73 # SUP 1.71 Upper QG1 VAL 70 - HZ PHE 72 3.75 18 0.19 0.34 +++*++++++++++ ++++ # peak 2864 # SUP 2.02 QG1 VAL 70 - QD PHE 72 # SUP 2.83 Upper HA PHE 72 - HG LEU 73 3.42 12 0.15 0.34 ++++ + +++* +++ # peak 2877 # SUP 2.51 Upper HB3 PHE 72 - QD2 LEU 73 3.49 6 0.06 0.29 +++ + *+ # peak 2880 # SUP 5.49 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper QB ALA 84 - HG13 ILE 89 3.72 14 0.19 0.35 *+++ ++ ++ + +++++ # peak 2937 # SUP 2.90 Upper HA ILE 89 - HN GLN 90 2.91 6 0.17 0.60 * + + + + + # peak 2958 # SUP 6.39 Upper HA ILE 89 - HN ALA 91 3.87 13 0.35 0.60 ++++ ++ ++ + ++*+ # peak 2960 # SUP 2.49 Upper HB ILE 89 - QD1 ILE 89 3.02 15 0.12 0.17 ++ + + +++*+ ++++++ # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.57 9 0.16 0.87 + + ++ + + + *+ # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QB ALA 84 - QG2 ILE 89 3.35 14 0.13 0.25 ++++++ ++ ++++*+ # peak 2970 # SUP 1.25 QB ALA 88 - QG2 ILE 89 # SUP 3.82 Upper HN TRP 87 - QD1 ILE 89 3.85 9 0.07 0.16 *+++ + + + ++ # peak 2988 # SUP 2.31 HE3 TRP 87 - QD1 ILE 89 # SUP 1.73 Upper QG2 ILE 89 - HB THR 94 3.27 7 0.14 0.45 * + + + + ++ # peak 3022 # SUP 2.00 Upper HB3 PHE 95 - QG2 VAL 107 3.87 20 0.40 0.60 +++++++++*++++++++++ # peak 3039 # SUP 1.74 Upper QD1 LEU 63 - HB3 PHE 95 3.64 18 0.18 0.32 ++++++++++* + ++++++ # peak 3040 # SUP 1.10 HB3 PHE 95 - QD2 LEU 115 # SUP 0.68 Upper QD1 ILE 89 - QG2 THR 94 3.06 7 0.10 0.26 * + + + + ++ # peak 3044 # SUP 0.75 Upper HB2 MET 96 - HN PHE 97 3.89 7 0.08 0.22 + * ++++ + # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.87 20 0.22 0.31 +++++++++++++++++++* # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 3.93 7 0.08 0.37 + + + + + +* # peak 3083 # SUP 3.20 Upper HN ILE 103 - HG12 ILE 103 3.32 6 0.05 0.20 + * ++ + + # peak 3120 # SUP 6.92 Upper HA LYS+ 102 - HB ILE 103 4.04 20 0.27 0.44 +++++++++++++++++++* # peak 3132 # SUP 4.76 Upper HN LEU 104 - QD1 LEU 104 3.86 11 0.11 0.29 ++++ + +*++ + + # peak 3140 # SUP 6.84 HN PHE 72 - QD1 LEU 73 # SUP 4.27 Upper QG2 VAL 107 - QB GLU- 114 2.91 16 0.17 0.43 +++++++++ ++*+++ + # peak 3180 # SUP 1.50 Upper HG2 LYS+ 74 - HN VAL 75 3.79 8 0.09 0.26 +++ + + +*+ # peak 3210 # SUP 5.53 Upper QB GLU- 114 - HN LEU 115 3.28 15 0.15 0.25 *+++++++ ++++++ + # peak 3236 # SUP 4.95 HN ASP- 113 - QB GLU- 114 # SUP 3.21 Upper QG1 VAL 107 - QG GLU- 114 3.17 14 0.15 0.34 ++++ + +++ +*++++ # peak 3239 # SUP 0.68 Upper HN LEU 115 - HB3 LEU 115 3.19 12 0.14 0.28 +*+ + ++ + ++ + ++ # peak 3247 # SUP 7.51 Upper HN LEU 115 - HG LEU 115 3.76 8 0.27 0.73 + +++ + * + + # peak 3254 # SUP 7.63 Upper QE PHE 95 - QD1 LEU 115 3.07 13 0.18 0.35 +++ + + ++ +* ++++ # peak 3256 # SUP 1.50 Upper QG1 VAL 107 - HA THR 118 3.42 20 0.33 0.41 ++++++++++*+++++++++ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.58 Upper HA THR 118 - HB THR 118 2.90 19 0.14 0.16 ++++++++++* ++++++++ # peak 3290 # SUP 3.00 Upper HA THR 118 - HN ILE 119 3.48 14 0.11 0.14 ++++++ + + ++ + *++ # peak 3293 # SUP 5.86 Upper HA THR 118 - HB THR 118 2.79 20 0.21 0.22 +++++++++*++++++++++ # peak 3295 # SUP 3.00 HB THR 118 - HA ILE 119 # SUP 4.89 Upper QD2 LEU 115 - HG3 GLN 116 3.78 13 0.11 0.16 + + +*+++ + ++ ++ + # peak 3383 # SUP 7.14 Upper HB2 HIS 22 - HD2 HIS 22 3.73 7 0.09 0.26 + *+ + + ++ # peak 56 # SUP 2.49 Upper QD PHE 45 - QD1 ILE 89 3.40 13 0.09 0.19 ++++ +* ++ + ++++ # peak 83 # SUP 0.93 QD PHE 45 - QG2 VAL 83 # SUP 2.50 Upper QD PHE 45 - HB2 MET 96 4.36 14 0.14 0.31 ++++ ++++++ + ++ * # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper QB ALA 47 - HD1 TRP 49 3.94 6 0.05 0.18 + *+ + + + # peak 113 # SUP 2.47 Upper HZ2 TRP 49 - HB3 GLN 90 3.87 6 0.10 0.36 +*+ + + + # peak 118 # SUP 0.72 HZ2 TRP 49 - HB3 PRO 52 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.81 14 0.22 0.43 + ++ +++*+ ++++++ # peak 119 # SUP 2.03 Upper HH2 TRP 49 - HG2 PRO 52 4.12 10 0.14 0.40 *+ ++++ + + ++ # peak 120 # SUP 0.75 HH2 TRP 49 - HG2 MET 92 # SUP 0.02 Upper HH2 TRP 49 - HB3 PRO 52 3.91 8 0.13 0.43 * + +++ + ++ # peak 121 # SUP 1.85 HH2 TRP 49 - HB3 GLN 90 # SUP 0.75 Upper QD PHE 60 - QB ALA 64 3.38 13 0.16 0.39 ++ ++ ++ ++*+++ + # peak 139 # SUP 0.93 Upper QD PHE 97 - QG1 VAL 107 3.45 10 0.11 0.29 ++ ++ +++ ++* # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.59 17 0.15 0.21 + +++++ ++++ ++++*++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HG13 ILE 119 3.30 13 0.14 0.26 +++ * ++ +++++++ # peak 156 # SUP 1.75 QD PHE 59 - QG1 VAL 107 # SUP 0.49 Upper QE PHE 59 - HB VAL 107 4.37 17 0.18 0.26 +++ +++++ ++ ++++*++ # peak 162 # SUP 0.69 Upper QD1 LEU 67 - QD PHE 72 4.11 16 0.18 0.40 +++ +++ * +++++++++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.13 15 0.15 0.39 +++++++ + ++ *++++ # peak 187 # SUP 5.15 Upper HB VAL 70 - HZ PHE 72 3.98 6 0.07 0.33 + + + * + + # peak 201 # SUP 3.30 Upper QD1 LEU 31 - HH2 TRP 87 4.20 11 0.11 0.19 ++++ ++ + +*++ # peak 216 # SUP 0.75 Upper HD2 HIS 122 - QD1 LEU 123 4.09 9 0.11 0.33 + + + *++ + + + # peak 257 # SUP 4.53 HD2 HIS 122 - QD2 LEU 123 # SUP 3.99 Upper QG2 THR 118 - HD2 HIS 122 2.87 17 0.15 0.40 + +++++++++ +++ *+++ # peak 258 # SUP 0.98 Angle PSI THR 39 117.00 143.00 12 5.36 7.81 *+ + ++ + ++ ++++ Angle PHI LEU 40 256.00 292.00 11 4.91 7.57 ++ ++ ++ +++*+ Angle PSI PRO 52 313.00 329.00 11 5.33 11.74 ++++ + + ++ + *+ Angle PHI PHE 59 280.00 300.00 6 3.95 6.04 ++* + ++ Angle PHI ALA 91 230.00 276.00 16 15.74 24.58 +++++ ++ ++++ ++*+ + Angle PSI ALA 91 120.00 154.00 20 29.13 33.12 +++++++++++++*++++++ Angle PHI MET 92 226.00 270.00 20 25.47 34.56 ++++++++*+++++++++++ Angle PSI MET 92 103.00 165.00 7 7.99 27.75 + + + + + *+ Angle PSI PRO 93 128.00 154.00 11 5.00 6.90 +++*+ ++ + + + + 152 violated distance constraints. 9 violated angle constraints. RMSDs for residues 11..124: Average backbone RMSD to mean : 0.95 +/- 0.31 A (0.59..1.92 A) Average heavy atom RMSD to mean : 1.28 +/- 0.26 A (0.94..2.14 A)