Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.10 129 34.1 0.54 3 12.3 0.31 6 232.1 39.20 2 15.21 125 35.2 0.70 2 12.1 0.25 8 217.0 32.45 3 16.59 140 36.9 0.62 5 12.4 0.33 9 263.3 37.65 4 17.09 135 38.6 0.77 4 12.4 0.21 9 257.3 33.29 5 17.10 130 37.5 0.92 2 11.7 0.24 9 241.5 32.90 6 17.50 132 37.4 0.88 2 13.7 0.27 9 240.4 38.10 7 17.56 129 37.9 0.77 2 11.5 0.24 9 237.3 34.42 8 17.75 130 37.5 0.65 5 15.0 0.26 11 265.1 37.38 9 17.76 136 37.5 0.76 8 13.5 0.37 10 243.2 36.69 10 17.81 155 39.7 0.84 3 14.3 0.27 9 232.6 37.10 11 17.82 139 39.7 0.76 4 13.9 0.37 12 242.4 31.83 12 17.95 135 36.9 0.78 6 13.6 0.29 13 276.3 35.65 13 17.96 134 36.9 0.74 6 13.1 0.33 9 254.7 38.43 14 18.00 135 40.3 0.71 3 13.3 0.26 11 247.7 33.12 15 18.25 137 40.5 0.91 5 14.2 0.28 10 247.0 31.98 16 18.33 151 40.6 0.67 2 13.8 0.26 9 262.5 38.57 17 18.45 148 39.6 0.76 7 14.8 0.26 9 232.0 38.53 18 18.48 120 36.7 0.87 5 13.7 0.28 9 251.5 35.39 19 18.49 140 38.5 0.87 6 13.7 0.27 11 266.6 35.85 20 18.52 146 41.7 0.76 1 12.8 0.21 13 258.2 31.66 Ave 17.59 136 38.2 0.76 4 13.3 0.28 10 248.4 35.51 +/- 0.95 8 1.9 0.10 2 1.0 0.04 2 14.3 2.53 Min 15.10 120 34.1 0.54 1 11.5 0.21 6 217.0 31.66 Max 18.52 155 41.7 0.92 8 15.0 0.37 13 276.3 39.20 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 83 - HN SER 85 4.19 7 0.07 0.30 +* ++ +++ # peak 483 # SUP 2.60 Upper HA TRP 87 - HN ILE 89 4.35 18 0.16 0.27 +++++++ ++++++++*++ # peak 494 # SUP 0.24 HA ASP- 86 - HN ILE 89 # SUP 0.59 Upper HN GLN 90 - HA ALA 91 3.86 20 0.35 0.46 ++++++++*+++++++++++ # peak 496 # SUP 3.27 Upper HN GLY 101 - HN LYS+ 102 3.61 9 0.13 0.36 +++ +++++ * # peak 531 # SUP 2.76 Upper HN LYS+ 111 - HN LYS+ 112 4.13 13 0.16 0.35 ++ ++++ + + +++ + * # peak 556 # SUP 4.86 Upper HB2 LEU 123 - HN ALA 124 4.11 7 0.09 0.19 + ++ +* ++ # peak 592 # SUP 4.06 Upper HN LYS+ 121 - QD1 LEU 123 4.21 14 0.25 0.40 ++ ++++++ +* ++++ # peak 612 # SUP 2.19 Upper HN GLU- 114 - QG GLU- 114 3.65 10 0.10 0.28 + + +++ + ++ + * # peak 691 # SUP 3.87 Upper HB VAL 41 - HN LEU 98 4.09 8 0.13 0.42 * ++ +++ + + # peak 708 # SUP 2.26 HN LEU 98 - HG12 ILE 103 # SUP 1.55 Upper HN LEU 98 - QD2 LEU 104 4.19 9 0.11 0.30 + + + + ++ ++ * # peak 711 # SUP 0.82 Upper QD1 ILE 89 - HN MET 96 4.51 20 0.24 0.32 ++++++++++*+++++++++ # peak 726 # SUP 1.50 Upper QD1 ILE 89 - HN GLN 90 4.46 17 0.19 0.36 ++*+ + +++++ +++++++ # peak 760 # SUP 5.12 Upper QD2 LEU 80 - HN LYS+ 81 4.19 8 0.10 0.37 + ++ + * ++ + # peak 801 # SUP 3.83 Upper QB ALA 47 - HN THR 77 4.37 13 0.13 0.42 + +++ + +++ ++*++ # peak 827 # SUP 0.99 Upper HA LEU 67 - HN ASN 69 4.73 8 0.10 0.21 + ++ +* + + + # peak 864 # SUP 2.61 Upper HN LEU 67 - HD2 PRO 68 4.66 18 0.21 0.30 +++++*+ ++++++++ +++ # peak 872 # SUP 3.70 Upper HN LEU 67 - HD3 PRO 68 4.50 19 0.23 0.39 ++++++ +++++++++*+++ # peak 873 # SUP 4.20 Upper HN LEU 67 - HG LEU 67 3.49 17 0.19 0.43 +++ ++*++++++++ +++ # peak 877 # SUP 4.81 Upper HG LEU 63 - HN ALA 64 4.70 14 0.16 0.47 ++*+ + +++ +++++ + # peak 896 # SUP 6.71 Upper HB3 PRO 58 - HN PHE 59 3.88 15 0.28 0.43 +* +++++++ +++++ + # peak 925 # SUP 6.05 Upper HN ILE 56 - QG2 ILE 56 3.14 16 0.27 0.43 ++++++++++ *++ +++ # peak 939 # SUP 5.84 Upper HB3 ASP- 44 - HN PHE 45 4.26 10 0.10 0.22 ++ + + + +*+ + + # peak 969 # SUP 3.53 Upper HN CYS 50 - HN CYS 53 4.83 19 0.17 0.38 +++++++++++++++*+ ++ # peak 973 # SUP 0.75 Upper QD1 LEU 40 - HN VAL 42 4.60 10 0.10 0.41 +++ * ++++ + + # peak 1021 # SUP 0.88 Upper QB ALA 34 - HN LEU 40 3.81 19 0.24 0.36 ++++ +++++++++++*+++ # peak 1038 # SUP 1.52 Upper HN GLN 30 - HG LEU 31 4.30 6 0.07 0.12 * + + + + + # peak 1080 # SUP 5.22 Upper HB3 GLN 30 - HN GLN 32 4.50 20 0.26 0.31 ++++++++++++++++*+++ # peak 1092 # SUP 2.35 Upper HN LYS+ 33 - HG2 LYS+ 33 3.75 7 0.08 0.16 + * + + + + + # peak 1099 # SUP 3.58 Upper QG2 VAL 24 - HN GLU- 25 3.76 10 0.07 0.22 ++ ++ +++ *+ + # peak 1149 # SUP 4.73 Upper HN CYS 21 - QD2 LEU 73 4.51 16 0.22 0.45 ++++ +++++++ +++* + # peak 1169 # SUP 0.02 QG2 VAL 18 - HN CYS 21 # SUP 0.02 HN CYS 21 - QG2 THR 46 # SUP 0.02 HN CYS 21 - QG1 VAL 43 # SUP 0.02 HN CYS 21 - QG1 VAL 41 # SUP 0.02 Upper HN ILE 119 - HN HIS 122 4.17 20 0.48 0.59 +++++++++*++++++++++ # peak 1173 # SUP 0.91 Upper QG2 VAL 18 - HN ILE 19 3.60 16 0.19 0.30 +++++ + +++++++++* # peak 1191 # SUP 4.53 HN ILE 19 - QD1 ILE 19 # SUP 5.01 Upper HN GLN 17 - HN VAL 18 4.33 19 0.15 0.20 +++++++*+ ++++++++++ # peak 1195 # SUP 5.17 Upper HN ASP- 76 - HN ASP- 78 4.66 6 0.07 0.18 + + + ++ * # peak 1213 # SUP 1.99 Upper HB3 LEU 115 - HE21 GLN 116 4.69 19 0.45 0.92 ++++*+++++++ +++++++ # peak 1219 # SUP 0.02 QG LYS+ 66 - HE21 GLN 116 # SUP 0.02 HG LEU 67 - HE21 GLN 116 # SUP 0.02 Upper QG2 ILE 89 - HN ALA 91 3.66 10 0.11 0.31 + + + +* ++ +++ # peak 1231 # SUP 2.49 Upper HN THR 118 - HG12 ILE 119 3.63 20 0.32 0.46 ++++++++++++++*+++++ # peak 1286 # SUP 4.28 Upper HB2 ASP- 76 - HN LEU 80 4.29 8 0.07 0.22 + +*+ + + + + # peak 1305 # SUP 2.53 QE LYS+ 33 - HN ALA 34 # SUP 5.06 HB2 ASP- 78 - HN LEU 80 # SUP 2.05 Upper HN LEU 80 - HG LEU 80 3.49 7 0.09 0.44 + +++ +* + # peak 1313 # SUP 5.56 Upper HA ILE 19 - HG13 ILE 19 3.47 12 0.11 0.22 +++ ++ +* ++++ + # peak 88 # SUP 4.75 Upper HB ILE 19 - QD1 ILE 19 2.81 18 0.13 0.36 +++++ + +++++++++++* # peak 94 # SUP 3.74 Upper HA VAL 24 - QG1 VAL 24 2.99 10 0.10 0.20 ++ ++ ++* ++ + # peak 137 # SUP 3.42 Upper HA GLU- 25 - HG3 GLU- 25 3.25 14 0.12 0.29 ++ ++ +++++ +++*+ # peak 144 # SUP 3.38 Upper HB2 GLU- 25 - HG3 GLU- 25 2.61 18 0.13 0.16 ++++++++++++ +*+++ + # peak 161 # SUP 3.73 Upper HA THR 26 - HB THR 26 2.52 20 0.30 0.36 +++++++++++++*++++++ # peak 168 # SUP 2.81 Upper HA THR 26 - QG2 THR 26 2.90 17 0.14 0.19 + ++ ++++++++ *+++++ # peak 171 # SUP 2.81 Upper HA GLU- 29 - HB3 GLU- 29 2.63 19 0.16 0.20 ++++++*++++++++++ ++ # peak 194 # SUP 4.10 HA GLU- 29 - HG3 GLU- 29 # SUP 3.84 Upper HB2 GLU- 29 - HG2 GLU- 29 2.50 9 0.11 0.53 ++ + ++ ++ * + # peak 205 # SUP 4.27 Upper HA LEU 31 - HG LEU 31 3.43 13 0.14 0.23 ++* +++ +++++ ++ # peak 227 # SUP 5.72 Upper HA LEU 31 - QD1 LEU 31 3.42 16 0.14 0.28 ++++++ +++++ +*+++ # peak 228 # SUP 4.71 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 7 0.05 0.16 + + + + + * + # peak 296 # SUP 4.26 Upper HA ARG+ 54 - HG2 ARG+ 54 3.10 18 0.39 0.54 +*+++++++++ +++ ++++ # peak 540 # SUP 4.68 Upper HA ARG+ 54 - HD2 ARG+ 54 4.56 10 0.10 0.20 ++ ++*+ + + ++ # peak 550 # SUP 4.52 Upper HA LEU 73 - QD2 LEU 73 2.98 8 0.16 0.43 * + ++ ++++ # peak 831 # SUP 5.39 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.90 16 0.12 0.16 + *+++ +++ ++++++++ # peak 865 # SUP 5.44 Upper HA LEU 80 - QD1 LEU 80 3.50 13 0.15 0.27 + ++ *+++++ ++ ++ # peak 946 # SUP 4.19 Upper HA LYS+ 99 - QE LYS+ 99 3.63 7 0.12 0.38 +++++ *+ # peak 1188 # SUP 5.88 Upper HB2 GLU- 100 - HG2 GLU- 100 2.75 20 0.25 0.31 ++*+++++++++++++++++ # peak 1201 # SUP 3.25 Upper HA ILE 103 - QD1 ILE 103 3.02 17 0.35 0.61 ++++ *+++ +++++++++ # peak 1253 # SUP 5.44 Upper QG2 ILE 103 - QD1 ILE 103 2.40 10 0.11 0.25 ++++ ++ ++* + # peak 1261 # SUP 5.31 Upper HA LEU 104 - HG LEU 104 3.42 10 0.15 0.36 ++++ + + *+ ++ # peak 1269 # SUP 5.60 Upper HA LEU 104 - QD2 LEU 104 2.88 10 0.11 0.26 +*++ + + ++ ++ # peak 1271 # SUP 5.27 Upper HA LYS+ 106 - HG2 LYS+ 106 3.98 10 0.08 0.17 + +++ ++ *++ + # peak 1309 # SUP 5.13 Upper HB2 LYS+ 111 - HD2 LYS+ 111 3.13 12 0.09 0.16 ++ +++++ ++ * ++ # peak 1399 # SUP 6.70 Upper HG2 LYS+ 111 - HD2 LYS+ 111 2.69 8 0.09 0.24 + + + +++ + * # peak 1400 # SUP 5.98 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.73 9 0.10 0.15 ++ + + ++* + + # peak 1401 # SUP 5.44 Upper HG2 LYS+ 111 - HD3 LYS+ 111 2.63 12 0.11 0.20 *+ +++++ ++ + ++ # peak 1407 # SUP 5.98 Upper HA LYS+ 112 - HG3 LYS+ 112 3.53 7 0.07 0.21 * + +++ + + # peak 1422 # SUP 5.63 Upper HB2 GLN 116 - HG2 GLN 116 2.60 10 0.14 0.40 + +* ++++ + ++ # peak 1489 # SUP 3.93 Upper HA ILE 119 - HG13 ILE 119 3.35 20 0.27 0.32 ++++++++++++++++++*+ # peak 1501 # SUP 5.84 Upper HB ILE 119 - QD1 ILE 119 2.99 20 0.19 0.21 ++++++++++++++++++*+ # peak 1508 # SUP 5.44 Upper QG2 ILE 119 - HG12 ILE 119 3.04 20 0.13 0.17 ++++++++++++++++++*+ # peak 1517 # SUP 6.38 Upper HA LEU 123 - QD1 LEU 123 2.89 6 0.10 0.45 *+ + +++ # peak 1580 # SUP 0.02 QG1 VAL 70 - HA LEU 123 # SUP 0.02 Upper HB3 LEU 123 - QD1 LEU 123 2.77 16 0.24 0.39 ++*+ ++++++++ ++++ # peak 1602 # SUP 5.60 Upper HA LYS+ 121 - HD3 LYS+ 121 3.35 10 0.20 0.47 +* ++ ++++ + + # peak 1675 # SUP 6.71 Upper QE PHE 45 - QG2 VAL 75 3.87 8 0.10 0.22 + +++ * + + + # peak 2241 # SUP 0.75 QD PHE 72 - QG2 VAL 75 # SUP 0.75 Upper HA GLN 17 - QB ALA 64 3.12 11 0.11 0.23 ++++++ + + +* + # peak 2307 # SUP 1.22 Upper QG2 VAL 18 - HG2 LYS+ 65 2.92 16 0.14 0.30 +++++ *+++ +++++++ # peak 2314 # SUP 0.24 HB3 LEU 40 - QG1 VAL 41 # SUP 3.67 Upper QG2 VAL 18 - QD PHE 60 3.17 7 0.06 0.15 + + + + +*+ # peak 2321 # SUP 2.30 Upper HA VAL 83 - HB2 ASP- 86 3.45 9 0.09 0.22 ++++ + +*++ # peak 2382 # SUP 0.75 Upper HB VAL 24 - HN GLU- 25 3.48 9 0.07 0.19 ++ ++ ++* + + # peak 2397 # SUP 5.78 HB VAL 24 - HN ASN 28 # SUP 2.27 Upper HA GLU- 29 - HN GLN 30 3.20 20 0.35 0.41 ++++++*+++++++++++++ # peak 2441 # SUP 5.33 Upper HG3 GLN 30 - HE21 GLN 30 3.80 14 0.24 0.36 + + ++ ++++++* +++ # peak 2452 # SUP 3.58 Upper HB3 LEU 31 - HN GLN 32 3.71 20 0.20 0.27 +*++++++++++++++++++ # peak 2464 # SUP 5.96 HB3 LEU 31 - HN ALA 34 # SUP 0.87 Upper QG2 VAL 83 - HD1 TRP 87 3.33 13 0.12 0.36 +++++ * ++ ++ +++ # peak 2472 # SUP 0.84 Upper HE22 GLN 30 - QD2 LEU 31 3.85 7 0.11 0.34 + + +*+ ++ # peak 2477 # SUP 2.92 Upper HZ3 TRP 27 - QG2 VAL 43 3.03 8 0.09 0.16 *+ + + ++ ++ # peak 2479 # SUP 2.30 HZ3 TRP 27 - QD2 LEU 31 # SUP 1.44 Upper HA PHE 55 - QG2 ILE 56 3.38 18 0.30 0.62 +++++++++++ ++++ *++ # peak 2494 # SUP 3.61 QG2 ILE 56 - HA ALA 110 # SUP 0.70 Upper QG2 ILE 56 - HN ALA 57 3.48 18 0.23 0.59 +++++++++++ *+++ +++ # peak 2496 # SUP 4.66 Upper QB ALA 91 - HN MET 92 3.28 11 0.22 0.42 + ++ + ++ ++ *++ # peak 2542 # SUP 3.15 Upper HG LEU 40 - HA LYS+ 99 4.13 17 0.19 0.35 +++ + ++++++*++++++ # peak 2554 # SUP 1.28 Upper QD2 LEU 40 - QG2 VAL 70 3.26 11 0.15 0.43 ++ + *+++++ + + # peak 2558 # SUP 3.74 Upper HB VAL 42 - QG1 VAL 43 3.33 6 0.10 0.38 *+ ++ ++ # peak 2593 # SUP 4.78 QG1 VAL 43 - HG LEU 98 # SUP 0.02 Upper HB3 TRP 49 - HD1 TRP 49 3.53 20 0.38 0.39 ++++*+++++++++++++++ # peak 2624 # SUP 3.75 Upper HB2 PRO 52 - HB3 CYS 53 4.05 6 0.08 0.20 + ++ * + + # peak 2631 # SUP 0.02 HB2 PRO 52 - QB PHE 55 # SUP 0.02 HB2 PRO 52 - HD3 PRO 93 # SUP 0.02 Upper HD2 PRO 52 - HN ARG+ 54 3.70 19 0.26 0.37 +++++++++++++++++ *+ # peak 2644 # SUP 1.79 Upper HA ARG+ 54 - HG3 ARG+ 54 3.68 10 0.10 0.23 +++++ +* + + + # peak 2663 # SUP 4.68 Upper HN ARG+ 54 - HG2 ARG+ 54 3.55 12 0.23 0.48 +++++ ++* ++ + + # peak 2673 # SUP 6.53 Upper HB3 ARG+ 54 - QB ALA 57 3.11 20 0.28 0.78 +++++++++++*++++++++ # peak 2674 # SUP 0.75 Upper QE PHE 59 - HA LEU 115 3.85 18 0.26 0.38 ++++++++++* ++++++ + # peak 2677 # SUP 1.50 Upper QD1 ILE 56 - HA ALA 110 3.11 12 0.12 0.31 +++ + ++ + ++ * ++ # peak 2691 # SUP 2.49 HA PHE 55 - QD1 ILE 56 # SUP 2.77 Upper QD1 ILE 56 - HN ALA 57 3.85 20 0.41 0.78 +++++++++++*++++++++ # peak 2694 # SUP 3.41 Upper HA PHE 60 - QD1 LEU 63 3.26 8 0.12 0.49 * + + ++++ + # peak 2736 # SUP 3.08 HA PHE 60 - QD2 LEU 63 # SUP 1.76 Upper HN ASP- 62 - HB2 LEU 63 4.26 18 0.17 0.30 +++++++ +++++ ++++*+ # peak 2771 # SUP 4.55 Upper HA LEU 67 - QD2 LEU 67 2.98 7 0.12 0.76 + ++* + + + # peak 2813 # SUP 2.91 Upper QD1 LEU 67 - HG2 PRO 68 3.21 19 0.24 0.64 ++++++*+ +++++++++++ # peak 2815 # SUP 1.57 Upper HG LEU 40 - QG2 VAL 70 3.28 14 0.20 0.45 + ++ *+ + ++++++++ # peak 2860 # SUP 3.27 Upper QG1 VAL 70 - QD PHE 72 3.85 18 0.22 0.38 +++* + +++++++++++++ # peak 2864 # SUP 1.14 QG1 VAL 70 - HZ PHE 72 # SUP 2.90 Upper HA PHE 72 - HG LEU 73 3.51 7 0.08 0.34 +++ + ++ * # peak 2877 # SUP 2.51 Upper HB2 PHE 72 - QD2 LEU 73 3.72 20 0.40 0.56 ++*+++++++++++++++++ # peak 2878 # SUP 4.96 Upper HE3 TRP 27 - QD2 LEU 80 3.60 14 0.13 0.29 ++++ +++++*++ ++ # peak 2917 # SUP 4.43 Upper HB2 ASP- 86 - HE3 TRP 87 3.47 20 0.24 0.32 ++*+++++++++++++++++ # peak 2946 # SUP 3.30 Upper HA ILE 89 - QD1 ILE 89 3.21 16 0.32 0.50 +++++++ +*+ +++ +++ # peak 2957 # SUP 5.98 Upper HA ILE 89 - HN ALA 91 3.98 11 0.40 0.80 + +* + ++ ++ +++ # peak 2960 # SUP 2.49 Upper HD1 TRP 87 - QG2 ILE 89 3.63 20 0.23 0.34 ++++++++++++++++*+++ # peak 2965 # SUP 0.75 Upper HN TRP 87 - QD1 ILE 89 3.96 19 0.21 0.45 ++++ *++++++++++++++ # peak 2988 # SUP 2.39 Upper HD2 PRO 93 - QB ALA 110 3.84 18 0.22 0.48 ++++++++++ * +++++++ # peak 3020 # SUP 2.15 Upper HB3 LEU 67 - HD3 PRO 68 3.80 7 0.08 0.34 + +* ++ + + # peak 3021 # SUP 3.27 HD3 PRO 93 - QB ALA 110 # SUP 0.75 Upper QD1 ILE 89 - HB THR 94 3.70 6 0.06 0.16 + + * ++ + # peak 3023 # SUP 0.75 Upper HB2 PHE 45 - HB THR 94 3.54 9 0.11 0.28 + + + ++* + ++ # peak 3024 # SUP 2.96 Upper HN PHE 45 - HB THR 94 4.26 15 0.22 0.45 ++* ++ ++++ +++++ + # peak 3027 # SUP 3.30 Upper HB3 PHE 95 - QG2 VAL 107 3.97 19 0.26 0.46 +++++++++++++*++++ + # peak 3039 # SUP 0.99 Upper QD1 ILE 89 - QG2 THR 94 3.15 7 0.06 0.17 + + + +* + + # peak 3044 # SUP 0.75 Upper QD1 ILE 89 - HB2 MET 96 3.95 20 0.43 0.56 +++++++++++*++++++++ # peak 3054 # SUP 1.50 Upper HG2 MET 96 - HN PHE 97 4.10 12 0.12 0.29 ++ + + ++++ +*++ # peak 3056 # SUP 4.94 Upper HG3 MET 96 - HN PHE 97 4.03 8 0.08 0.22 ++++ + + *+ # peak 3057 # SUP 4.94 Upper QG2 THR 94 - HG2 MET 96 3.87 19 0.30 0.46 +++++++++ ++++*+++++ # peak 3058 # SUP 1.32 Upper HG3 MET 96 - QG2 ILE 103 3.84 7 0.05 0.18 + + *+++ + # peak 3062 # SUP 1.40 HG3 MET 96 - QD1 ILE 103 # SUP 1.48 Upper HA LEU 98 - HN ASP- 105 3.98 14 0.19 0.43 +++++++ ++ *+++ + # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 4.04 18 0.23 0.51 ++++++++ ++++++ *+++ # peak 3083 # SUP 1.48 Upper HA GLU- 100 - HN GLY 101 3.34 8 0.12 0.30 ++ + +* ++ + # peak 3098 # SUP 3.59 Upper HN ILE 103 - HG12 ILE 103 3.41 10 0.11 0.38 ++ + * + +++ + + # peak 3120 # SUP 6.38 Upper HB2 PHE 97 - HB2 LEU 104 3.91 11 0.11 0.30 + ++*+++ +++ + # peak 3133 # SUP 3.13 Upper HN LEU 104 - HG LEU 104 3.48 10 0.12 0.37 + +++++* + + + # peak 3137 # SUP 7.33 Upper HN LEU 104 - QD1 LEU 104 3.97 13 0.12 0.31 ++++ + + ++++*+ + # peak 3140 # SUP 6.83 Upper HB3 ASP- 105 - QG2 THR 118 3.56 8 0.10 0.31 ++ *+ +++ + # peak 3146 # SUP 0.99 Upper QB LYS+ 106 - QG2 VAL 107 3.65 6 0.13 0.78 + +*+ + + # peak 3164 # SUP 4.28 HG13 ILE 103 - QB LYS+ 106 # SUP 0.02 Upper QG2 VAL 107 - QB GLU- 114 2.99 6 0.05 0.20 + + + * + + # peak 3180 # SUP 1.50 Upper HN VAL 107 - QG1 VAL 107 3.38 7 0.08 0.39 ++ + + + + * # peak 3192 # SUP 3.52 Upper HN GLU- 114 - QG GLU- 114 3.51 14 0.15 0.34 + ++ + +++ ++++++ * # peak 3237 # SUP 3.87 QG GLU- 114 - HN GLN 116 # SUP 2.99 Upper QE PHE 95 - HB2 LEU 115 3.71 9 0.13 0.55 + + +++ + * ++ # peak 3249 # SUP 1.50 Upper HN LEU 115 - HG LEU 115 3.87 7 0.11 0.58 + ++ ++ +* # peak 3254 # SUP 6.43 Upper QE PHE 59 - QD2 LEU 115 2.92 17 0.21 0.39 ++++ + +++ ++++*++++ # peak 3259 # SUP 2.59 Upper HE21 GLN 116 - HA SER 117 3.77 16 0.27 0.47 ++++*+++ + + ++++++ # peak 3274 # SUP 1.96 Upper HA THR 118 - HD2 LYS+ 121 3.42 17 0.20 0.40 ++++++*+ +++ ++++++ # peak 3287 # SUP 2.17 Upper HA ILE 119 - HN LEU 123 4.06 13 0.11 0.23 +++ ++++* + ++++ # peak 3307 # SUP 1.63 Upper QG2 ILE 119 - HA ALA 120 3.61 6 0.07 0.14 + + + + + * # peak 3311 # SUP 3.85 Upper QD PHE 59 - HG13 ILE 119 3.73 10 0.12 0.27 ++ +++ + * ++ + # peak 3317 # SUP 1.65 Upper QD PHE 59 - HG12 ILE 119 3.53 20 0.46 0.63 +++++++++++++++++++* # peak 3319 # SUP 1.99 Upper HA THR 118 - HB3 LYS+ 121 3.71 7 0.07 0.18 +++ +*+ + # peak 3333 # SUP 2.53 HA ILE 119 - HB3 LYS+ 121 # SUP 2.73 Upper HN LEU 80 - HB2 LEU 80 3.65 15 0.20 0.36 ++ + ++++++ ++* +++ # peak 3360 # SUP 6.31 Upper HB3 LEU 80 - QD2 LEU 80 3.01 13 0.12 0.20 ++++ + + + + *++++ # peak 3364 # SUP 3.25 Upper HB3 LYS+ 99 - HG3 LYS+ 99 2.87 6 0.05 0.18 +++ * + + # peak 3379 # SUP 5.18 Upper HB2 LYS+ 99 - HG3 LYS+ 99 2.87 12 0.11 0.19 *+ ++ + + ++++ ++ # peak 3380 # SUP 6.30 Upper QD1 LEU 63 - HG3 GLN 116 3.88 16 0.17 0.35 ++++++++*++ + ++++ # peak 3383 # SUP 2.39 QD2 LEU 115 - HG3 GLN 116 # SUP 5.26 Upper HN GLN 116 - HG3 GLN 116 3.85 13 0.22 0.76 + +++ +++++ + + +* # peak 3387 # SUP 6.48 Upper QD PHE 45 - HB THR 94 4.50 7 0.10 0.30 + + ++ + *+ # peak 99 # SUP 2.96 Upper QB ALA 47 - HZ2 TRP 49 4.32 16 0.14 0.20 ++++*+++++++++ ++ # peak 119 # SUP 1.94 Upper HD2 ARG+ 54 - QD PHE 55 3.82 8 0.10 0.26 ++ +*++++ # peak 122 # SUP 2.46 Upper QD PHE 97 - HA ILE 119 4.16 20 0.41 0.70 ++++++++++++*+++++++ # peak 141 # SUP 0.75 QD PHE 97 - HA THR 118 # SUP 0.45 Upper QD PHE 59 - HN LEU 115 4.72 19 0.25 0.46 ++++++++++*+++++ +++ # peak 148 # SUP 2.11 Upper HB2 PRO 58 - QD PHE 59 4.36 17 0.22 0.48 +++++ ++*+++++++++ # peak 153 # SUP 2.56 QD PHE 59 - HB2 GLN 116 # SUP 0.99 Upper QE PHE 59 - QG2 THR 118 4.39 18 0.31 0.55 ++++++++++* ++++++ + # peak 167 # SUP 0.89 Upper QD PHE 72 - HB VAL 75 4.66 11 0.10 0.25 + + * ++++ + + ++ # peak 186 # SUP 1.01 QD PHE 72 - QD1 ILE 119 # SUP 1.50 Upper HA TRP 87 - HD1 TRP 87 4.62 19 0.17 0.22 ++++++++*+ +++++++++ # peak 222 # SUP 3.35 Upper HB2 ASP- 86 - HD1 TRP 87 3.94 20 0.24 0.40 ++++++++++++++*+++++ # peak 225 # SUP 2.88 Upper QG1 VAL 42 - QD PHE 95 4.29 10 0.12 0.35 + + +++++ + * + # peak 248 # SUP 0.75 Angle PSI CYS 53 308.00 328.00 14 5.65 12.52 + +++++ +++ + +*++ Angle PSI ASP- 86 324.00 344.00 8 4.96 8.07 + * +++ + ++ Angle PHI ALA 91 230.00 276.00 11 7.74 15.19 + ++ + ++ ++ ++* Angle PSI ALA 91 120.00 154.00 20 33.80 36.82 ++++++++++++++++*+++ Angle PHI MET 92 226.00 270.00 20 35.03 39.20 *+++++++++++++++++++ Angle PSI MET 92 103.00 165.00 9 9.02 24.33 + + + +*+ + ++ Angle PSI PRO 93 128.00 154.00 15 10.30 17.40 + ++++++ ++ +* ++++ Angle PSI PHE 95 122.00 144.00 20 9.04 13.54 ++++++++++++++*+++++ Angle PHI THR 118 282.00 302.00 7 4.28 6.43 ++ + + * + + 167 violated distance constraints. 9 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.68 +/- 0.12 A (0.52..0.88 A) Average heavy atom RMSD to mean : 1.06 +/- 0.11 A (0.84..1.33 A)