Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 15.25 134 36.7 0.71 4 12.9 0.27 8 234.7 30.72 2 15.41 143 36.1 0.60 5 14.5 0.32 9 241.5 31.73 3 15.49 133 35.6 0.81 8 13.7 0.29 8 216.6 30.94 4 15.53 137 36.4 0.66 6 13.0 0.30 10 222.2 30.92 5 15.87 140 36.6 0.71 9 14.0 0.30 8 219.3 31.69 6 15.91 143 37.1 0.77 5 12.1 0.27 9 243.0 32.05 7 16.19 138 35.8 0.69 10 15.8 0.31 8 234.6 31.83 8 16.24 147 38.8 0.78 5 14.4 0.29 9 246.2 31.21 9 16.85 151 38.8 0.71 10 15.9 0.34 12 247.0 31.68 10 16.93 146 38.2 0.66 10 16.4 0.30 6 240.5 32.19 11 16.96 134 37.3 0.62 10 15.7 0.41 8 226.4 31.42 12 17.24 149 39.3 0.87 4 11.6 0.32 11 241.1 34.16 13 17.60 148 39.2 0.80 9 17.0 0.30 9 246.8 31.19 14 17.89 150 40.2 0.62 9 14.9 0.29 10 265.0 36.90 15 18.07 149 39.0 0.78 8 15.9 0.30 8 253.9 33.84 16 18.38 159 41.0 1.00 6 14.0 0.31 12 263.4 32.24 17 18.62 151 39.7 0.68 15 18.2 0.32 11 255.9 30.64 18 18.82 137 39.9 0.70 6 15.6 0.30 11 243.4 31.26 19 18.86 149 39.2 0.89 11 17.7 0.35 10 234.2 31.05 20 19.00 149 39.7 0.79 13 17.9 0.32 11 218.5 30.61 Ave 17.05 144 38.2 0.74 8 15.0 0.31 9 239.7 31.91 +/- 1.25 7 1.6 0.10 3 1.8 0.03 2 13.8 1.47 Min 15.25 133 35.6 0.60 4 11.6 0.27 6 216.6 30.61 Max 19.00 159 41.0 1.00 15 18.2 0.41 12 265.0 36.90 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 4.17 7 0.13 0.49 ++ + ++ * + # peak 430 # SUP 1.07 Upper HN VAL 42 - HN LEU 71 4.43 8 0.11 0.36 ++ +*++ + + # peak 435 # SUP 2.34 Upper HA ALA 20 - HN LYS+ 74 3.63 6 0.08 0.26 + + ++ *+ # peak 448 # SUP 3.70 Upper HA THR 46 - HN THR 77 4.21 14 0.12 0.18 +++++ + +++++ *++ # peak 462 # SUP 1.22 Upper HA TRP 87 - HN ILE 89 4.20 8 0.09 0.14 * + ++ + ++ + # peak 494 # SUP 0.86 HA ASP- 86 - HN ILE 89 # SUP 0.23 Upper HN LYS+ 99 - HN LYS+ 102 3.39 8 0.12 0.39 + +* + +++ + # peak 523 # SUP 0.65 Upper HN GLY 101 - HN LYS+ 102 3.48 8 0.06 0.20 + ++ + ++* + # peak 531 # SUP 3.13 Upper QD PHE 97 - HN VAL 107 4.34 6 0.06 0.16 ++ *++ + # peak 547 # SUP 1.50 Upper HN LYS+ 111 - HN LYS+ 112 3.99 20 0.31 0.38 +++++++++++++++++++* # peak 556 # SUP 5.34 Upper HB2 LEU 123 - HN ALA 124 3.98 15 0.20 0.31 + ++ *++++ +++++++ # peak 592 # SUP 4.11 Upper HN LEU 123 - HG LEU 123 3.45 18 0.33 0.46 ++ +++++ ++++++++++* # peak 596 # SUP 5.82 Upper HN LYS+ 121 - HD2 LYS+ 121 2.82 8 0.08 0.19 + + + + ++ + * # peak 610 # SUP 5.64 QB ALA 120 - HN LYS+ 121 # SUP 3.13 Upper HN LYS+ 121 - QD1 LEU 123 4.07 17 0.16 0.40 +++++ ++*+++ ++++ ++ # peak 612 # SUP 2.21 Upper HG3 GLN 116 - HN SER 117 4.06 12 0.12 0.28 ++ + + + ++++* ++ # peak 617 # SUP 5.37 HG2 GLN 116 - HN SER 117 # SUP 5.72 Upper HN GLN 116 - QD1 ILE 119 4.73 10 0.09 0.21 +* + ++ ++++ + # peak 626 # SUP 1.50 Upper QG1 VAL 107 - HN VAL 108 3.40 19 0.36 0.89 ++++++ +++++++++++*+ # peak 658 # SUP 4.10 Upper HB2 LYS+ 99 - HN GLU- 100 4.36 10 0.09 0.17 + + +++ + *+++ # peak 699 # SUP 5.60 Upper HB VAL 41 - HN LEU 98 3.95 15 0.23 0.39 +++++ +* + ++ ++ +++ # peak 708 # SUP 5.69 HN LEU 98 - HG12 ILE 103 # SUP 2.14 Upper HB3 MET 96 - HN PHE 97 4.25 14 0.15 0.30 +* +++ + +++++ +++ # peak 717 # SUP 6.07 Upper QG1 VAL 43 - HN MET 96 4.57 9 0.10 0.18 + +++ + *++ + # peak 724 # SUP 2.96 Upper HB2 GLN 90 - HN ALA 91 4.22 11 0.16 0.34 ++ + +*+++ + + + # peak 743 # SUP 4.97 Upper HN GLN 90 - HB3 GLN 90 3.50 11 0.12 0.30 ++ + +++++ * + + # peak 758 # SUP 5.17 Upper QD1 ILE 89 - HN GLN 90 4.31 7 0.17 0.54 + + + + + * + # peak 760 # SUP 5.84 Upper HN TRP 87 - QB ALA 88 4.38 8 0.09 0.15 + + + ++ + + * # peak 773 # SUP 2.15 Upper HN SER 82 - QG1 VAL 83 4.27 7 0.07 0.22 + + + +* + + # peak 798 # SUP 4.41 QD2 LEU 80 - HN SER 82 # SUP 2.23 Upper QD2 LEU 80 - HN LYS+ 81 4.05 6 0.06 0.22 *+ ++ + + # peak 801 # SUP 5.70 QD1 LEU 80 - HN LYS+ 81 # SUP 5.31 Upper QB ALA 47 - HN THR 77 4.22 7 0.07 0.23 + + + + ++ * # peak 827 # SUP 2.61 Upper HB2 ASP- 44 - HN VAL 75 4.43 7 0.09 0.26 + *++ +++ # peak 829 # SUP 1.07 Upper HB3 LYS+ 74 - HN VAL 75 4.29 15 0.15 0.23 * ++ +++ ++++++ + ++ # peak 830 # SUP 4.40 HG LEU 73 - HN VAL 75 # SUP 1.20 Upper HN VAL 75 - HB VAL 75 3.26 7 0.09 0.35 + + + +*+ + # peak 832 # SUP 4.38 HG3 LYS+ 74 - HN VAL 75 # SUP 6.18 Upper HG LEU 71 - HN PHE 72 4.11 18 0.30 0.47 +++++++++*+++ +++ ++ # peak 849 # SUP 0.02 QG2 THR 39 - HN PHE 72 # SUP 0.02 HG13 ILE 19 - HN PHE 72 # SUP 0.02 Upper HN LEU 67 - HD2 PRO 68 4.50 6 0.11 0.43 ++ + ++ * # peak 872 # SUP 3.99 Upper HG LEU 63 - HN ALA 64 4.54 20 0.30 0.49 ++++*+++++++++++++++ # peak 896 # SUP 6.88 Upper HN ILE 56 - QG1 ILE 56 3.88 18 0.16 0.32 + ++++++++*++++++++ # peak 937 # SUP 5.33 Upper HN PHE 45 - QD1 ILE 89 4.26 12 0.19 0.44 ++++ ++ + *++++ # peak 970 # SUP 1.10 Upper HN CYS 50 - HN CYS 53 4.67 20 0.26 0.41 ++++++*+++++++++++++ # peak 973 # SUP 0.75 Upper HG2 GLN 30 - HN LEU 31 4.28 6 0.05 0.18 + +* + + + # peak 996 # SUP 7.02 HB3 ASN 28 - HN LEU 31 # SUP 1.43 Upper QD1 LEU 40 - HN VAL 42 4.44 12 0.12 0.38 ++++++ + ++ + *+ # peak 1021 # SUP 0.92 Upper HG LEU 40 - HN VAL 41 3.59 7 0.19 0.66 + + * + ++ + # peak 1027 # SUP 3.78 Upper HN GLN 30 - HG LEU 31 4.16 7 0.09 0.35 * + +++ + + # peak 1080 # SUP 5.91 HN GLN 30 - QD2 LEU 73 # SUP 0.74 Upper HB3 GLU- 29 - HN GLN 30 3.38 13 0.12 0.24 +++++* + + + ++++ # peak 1083 # SUP 4.81 HG3 GLU- 29 - HN GLN 30 # SUP 5.86 Upper HN GLN 32 - QG GLN 32 3.69 8 0.07 0.19 ++ + +* + + + # peak 1090 # SUP 4.47 Upper HN LYS+ 33 - HG2 LYS+ 33 3.62 15 0.19 1.00 ++++++ ++ +++ +* ++ # peak 1099 # SUP 4.33 Upper HN ASN 35 - HB2 ASN 35 3.12 6 0.08 0.31 * + + + + + # peak 1116 # SUP 5.54 Upper HN ASN 28 - HG3 GLU- 29 4.54 12 0.17 0.56 + +++ +++ *++ + + # peak 1127 # SUP 4.10 HB2 GLU- 25 - HN ASN 28 # SUP 0.89 Upper HN TRP 27 - QG2 VAL 75 4.40 15 0.18 0.38 + +++++*++ +++ + ++ # peak 1137 # SUP 0.86 Upper HE1 TRP 27 - QD2 LEU 31 3.81 10 0.11 0.32 + ++++ + * +++ # peak 1140 # SUP 1.81 Upper QD1 ILE 19 - HN CYS 21 4.36 20 0.26 0.62 ++++++++++++*+++++++ # peak 1169 # SUP 0.85 HN CYS 21 - QD2 LEU 73 # SUP 0.80 QG2 VAL 18 - HN CYS 21 # SUP 0.20 Upper HN CYS 21 - HG3 LYS+ 74 3.47 19 0.22 0.71 ++++ +++*+++++++++++ # peak 1181 # SUP 1.43 HN CYS 21 - HB VAL 75 # SUP 1.55 Upper HN ILE 119 - QB ALA 120 3.86 15 0.12 0.23 +++ +++++++++ + +* # peak 1183 # SUP 3.77 HB3 LEU 115 - HN ILE 119 # SUP 0.90 HG LEU 115 - HN ILE 119 # SUP 1.26 Upper HN ILE 19 - HG12 ILE 19 3.73 16 0.16 0.28 +++++ *++++ +++ +++ # peak 1188 # SUP 5.20 HN ILE 19 - HB3 LYS+ 74 # SUP 1.73 HN ILE 19 - HG LEU 73 # SUP 1.04 Upper QG2 VAL 18 - HN ILE 19 3.48 9 0.12 0.28 *+++ + + + + + # peak 1191 # SUP 4.52 HN ILE 19 - QD1 ILE 19 # SUP 5.12 Upper HN GLN 17 - HN VAL 18 4.18 20 0.22 0.24 +++++++++++++*++++++ # peak 1195 # SUP 5.66 Upper HG LEU 115 - HN SER 117 4.56 7 0.06 0.27 + ++ + * + + # peak 1221 # SUP 2.67 HB3 LEU 115 - HN SER 117 # SUP 3.20 HN SER 117 - QB ALA 120 # SUP 1.02 Upper QG2 ILE 89 - HN ALA 91 3.54 7 0.13 0.47 + * + + + + + # peak 1231 # SUP 2.86 Upper HN LYS+ 81 - QB ALA 84 4.08 18 0.19 0.44 *+++ +++++ +++++++++ # peak 1233 # SUP 0.75 Upper HN ILE 89 - QD1 ILE 89 3.66 7 0.10 0.27 + + + + + + * # peak 1234 # SUP 5.87 Upper QD1 LEU 73 - HN LYS+ 74 4.50 10 0.11 0.23 ++ + *++ + +++ # peak 1242 # SUP 0.02 HN LYS+ 74 - QD2 LEU 80 # SUP 0.02 HN LYS+ 74 - QG1 VAL 83 # SUP 0.02 Upper HG3 LYS+ 33 - HN ALA 34 3.22 6 0.16 0.59 * + + +++ # peak 1294 # SUP 5.74 Upper HA THR 23 - HN LEU 80 3.95 11 0.18 0.63 + ++ ++ +++ * ++ # peak 1304 # SUP 1.21 HA ASP- 78 - HN LEU 80 # SUP 2.34 HN ALA 34 - HA VAL 41 # SUP 0.75 Upper QE LYS+ 33 - HN ALA 34 4.15 8 0.08 0.31 + ++ * + + + + # peak 1305 # SUP 5.13 HB2 ASP- 76 - HN LEU 80 # SUP 1.69 HB2 ASP- 78 - HN LEU 80 # SUP 2.47 Upper HN LEU 80 - QD2 LEU 80 3.93 8 0.07 0.24 + ++ +* + + + # peak 1315 # SUP 6.26 Upper HA VAL 18 - QG2 VAL 18 2.98 9 0.08 0.21 ++++ ++ +* + # peak 72 # SUP 4.15 HA VAL 18 - QD1 ILE 19 # SUP 4.10 Upper HA VAL 24 - QG1 VAL 24 2.91 13 0.18 0.30 ++ ++ +++++ + *++ # peak 137 # SUP 3.40 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 3.90 Upper HA GLU- 29 - HB2 GLU- 29 2.69 18 0.30 0.34 +++++++* +++++ +++++ # peak 193 # SUP 4.78 Upper HA LEU 31 - HB2 LEU 31 2.88 20 0.14 0.14 ++*+++++++++++++++++ # peak 225 # SUP 6.00 Upper HA LEU 31 - HG LEU 31 3.33 16 0.21 0.30 +++ ++++++++ + +++* # peak 227 # SUP 5.95 Upper HA LEU 31 - QD1 LEU 31 3.32 11 0.12 0.25 +*+ ++++ + + + + # peak 228 # SUP 4.84 Upper HA LYS+ 33 - QD LYS+ 33 3.62 16 0.18 0.54 ++++++ ++ +++++* ++ # peak 273 # SUP 5.04 Upper HG3 LYS+ 33 - QD LYS+ 33 2.40 14 0.11 0.17 ++ +++ + +++ +*+ ++ # peak 296 # SUP 4.55 Upper HA LYS+ 38 - HG3 LYS+ 38 3.28 8 0.08 0.19 + *+ + ++++ # peak 351 # SUP 6.33 Upper HA LYS+ 38 - QD LYS+ 38 3.64 12 0.09 0.21 ++ ++* + ++++++ # peak 352 # SUP 5.74 Upper HA ARG+ 54 - HB2 ARG+ 54 2.64 20 0.24 0.28 +++++++++++++++++*++ # peak 539 # SUP 4.94 Upper HB3 LEU 63 - QD2 LEU 63 2.92 6 0.09 0.29 + *+ + ++ # peak 671 # SUP 5.96 Upper HB3 LEU 71 - QD1 LEU 71 3.08 7 0.06 0.14 +* + + ++ + # peak 810 # SUP 3.67 Upper HA LEU 73 - QD1 LEU 73 3.87 10 0.09 0.20 ++ ++ ++ ++ + * # peak 830 # SUP 4.44 Upper HA LYS+ 74 - HG2 LYS+ 74 2.97 10 0.08 0.19 + ++ ++ ++ * ++ # peak 854 # SUP 6.28 Upper HA LYS+ 74 - QE LYS+ 74 2.78 6 0.11 0.40 ++ + ++* # peak 857 # SUP 4.93 Upper HB2 LYS+ 74 - HG2 LYS+ 74 2.82 17 0.17 0.22 ++++*+++ ++++++ + ++ # peak 865 # SUP 5.85 Upper HB2 LYS+ 74 - QE LYS+ 74 3.14 7 0.06 0.22 + + + + +* + # peak 883 # SUP 4.62 Upper HG2 LYS+ 74 - QE LYS+ 74 3.46 6 0.03 0.11 + + * ++ + # peak 884 # SUP 4.54 Upper HB2 LEU 80 - QD1 LEU 80 2.97 8 0.08 0.22 + + ++ +* + + # peak 945 # SUP 4.86 Upper HB2 GLN 90 - QG GLN 90 2.40 6 0.04 0.17 + *+ + + + # peak 1052 # SUP 3.93 Upper HA LEU 98 - QD1 LEU 98 3.26 7 0.06 0.19 + ++ +*++ # peak 1150 # SUP 4.51 Upper HA LYS+ 99 - HG3 LYS+ 99 3.22 6 0.06 0.25 + + +* + + # peak 1160 # SUP 6.44 Upper HA GLU- 100 - HG2 GLU- 100 3.02 9 0.10 0.35 + *+ +++++ + # peak 1197 # SUP 4.73 Upper HB2 GLU- 100 - HG2 GLU- 100 2.80 20 0.23 0.25 +++++++++++++++*++++ # peak 1207 # SUP 3.25 Upper HA LEU 104 - HG LEU 104 3.33 6 0.07 0.16 + + + * + + # peak 1269 # SUP 5.78 Upper HA LEU 104 - QD1 LEU 104 3.43 15 0.14 0.22 ++ ++ ++ *+ ++++ +++ # peak 1270 # SUP 5.31 Upper HA LYS+ 111 - HD3 LYS+ 111 4.02 13 0.10 0.15 ++ +++ +++ ++ + + * # peak 1375 # SUP 6.21 Upper HA LYS+ 111 - HG2 LYS+ 111 3.44 10 0.14 0.52 + +++ + ++ + *+ # peak 1384 # SUP 7.31 Upper HG3 LYS+ 111 - HD2 LYS+ 111 2.66 17 0.16 0.19 ++++++++*+ ++++++ + # peak 1401 # SUP 5.40 Upper HB2 LYS+ 111 - QE LYS+ 111 3.53 17 0.13 0.17 ++++++++++ +++*++ + # peak 1413 # SUP 6.06 Upper HA LEU 115 - QD1 LEU 115 3.81 12 0.17 0.30 ++ * +++ +++ + ++ # peak 1460 # SUP 6.15 Upper HB2 LEU 115 - HG LEU 115 2.85 8 0.07 0.18 + +++ * + + + # peak 1468 # SUP 6.24 Upper HA LEU 115 - QD2 LEU 115 3.00 7 0.10 0.47 + +++ + + * # peak 1477 # SUP 7.40 Upper HA GLN 116 - HB2 GLN 116 2.86 19 0.17 0.19 ++++++++*++++++++ ++ # peak 1483 # SUP 5.00 Upper HB2 GLN 116 - HG2 GLN 116 2.53 8 0.13 0.31 + + +++ +*+ # peak 1489 # SUP 5.45 Upper HA ILE 119 - QD1 ILE 119 3.24 14 0.26 0.48 ++ +++ + +*++++++ # peak 1502 # SUP 5.79 Upper QG2 ILE 119 - HG12 ILE 119 2.96 19 0.21 0.27 ++++++*+++ +++++++++ # peak 1517 # SUP 6.23 Upper HA LEU 123 - HG LEU 123 3.46 12 0.10 0.21 + + + *++ ++++++ # peak 1579 # SUP 5.42 Upper HA LEU 123 - QD1 LEU 123 2.81 8 0.24 0.69 ++ + * ++ ++ # peak 1580 # SUP 6.04 Upper HA LEU 123 - QD2 LEU 123 2.81 9 0.13 0.52 +* + + + ++ ++ # peak 1581 # SUP 4.76 Upper HB2 LEU 123 - HG LEU 123 2.76 6 0.05 0.18 +* + + ++ # peak 1585 # SUP 5.33 Upper HB2 LEU 123 - QD2 LEU 123 2.94 10 0.11 0.21 + + + + +++*++ # peak 1587 # SUP 4.75 Upper HB3 LEU 123 - QD1 LEU 123 2.98 10 0.11 0.20 + + + + *+++++ # peak 1636 # SUP 5.75 Upper HA PHE 45 - HB VAL 75 3.61 7 0.07 0.33 + + ++ +* + # peak 2231 # SUP 0.75 Upper HN VAL 75 - HB VAL 75 3.20 7 0.14 0.52 + + + +*+ + # peak 2234 # SUP 4.38 Upper QG1 VAL 75 - HN ASP- 76 3.35 7 0.26 0.81 * + + +++ + # peak 2238 # SUP 4.97 Upper QE PHE 45 - QG2 VAL 75 3.76 10 0.11 0.22 + + + + *+ ++++ # peak 2241 # SUP 1.44 Upper HN ASP- 76 - HB3 ASP- 76 3.30 8 0.07 0.31 + +++++* + # peak 2245 # SUP 3.75 Upper HB VAL 42 - QD PHE 60 3.91 8 0.10 0.28 + +++ + ++ * # peak 2271 # SUP 2.00 QD PHE 55 - HB2 LYS+ 112 # SUP 0.24 Upper HN VAL 18 - QG1 VAL 18 3.54 9 0.11 0.23 +++ *++ + ++ # peak 2318 # SUP 5.49 Upper HA SER 82 - HN SER 85 3.61 8 0.09 0.19 + + *+ +++ + # peak 2403 # SUP 1.58 Upper HB3 TRP 27 - HN ASN 28 3.69 20 0.27 0.39 ++++++++*+++++++++++ # peak 2431 # SUP 6.07 Upper HA ASN 28 - HN GLN 30 3.90 16 0.16 0.23 +*+ ++ +++++ ++++++ # peak 2433 # SUP 4.52 Upper HG2 GLN 30 - HE21 GLN 30 3.54 6 0.10 0.33 + +* + + + # peak 2451 # SUP 4.53 Upper HG3 GLN 30 - HE21 GLN 30 3.70 6 0.12 0.40 + ++ + + * # peak 2452 # SUP 3.47 Upper HN GLN 30 - HG3 GLN 30 3.55 19 0.18 0.24 +*++++++++++ +++++++ # peak 2453 # SUP 5.92 Upper HE22 GLN 30 - QD2 LEU 31 3.74 18 0.18 0.30 ++++++++ +++ *++++++ # peak 2477 # SUP 3.20 Upper HA LYS+ 33 - HG2 LYS+ 33 3.69 18 0.13 0.18 ++++++++*++++ + ++++ # peak 2491 # SUP 5.65 Upper QG2 ILE 56 - HA ALA 110 3.28 12 0.12 0.21 +++ * + + ++++++ # peak 2494 # SUP 0.73 HA PHE 55 - QG2 ILE 56 # SUP 3.53 Upper QG2 ILE 56 - HN ALA 57 3.39 15 0.13 0.18 *++ +++++++ + +++ + # peak 2496 # SUP 4.66 Upper HB3 ASN 35 - QB GLU- 36 3.87 6 0.05 0.22 + + * + + + # peak 2510 # SUP 4.84 Upper HN LYS+ 38 - HG3 LYS+ 38 3.75 7 0.05 0.17 + + + +*++ # peak 2532 # SUP 5.55 HN SER 37 - HG3 LYS+ 38 # SUP 4.59 Upper HB THR 39 - HN LEU 40 3.78 6 0.11 0.35 *+ + + + + # peak 2536 # SUP 3.89 Upper QB ALA 91 - HN MET 92 3.18 7 0.18 0.53 + + + + * + + # peak 2542 # SUP 3.55 Upper HA LEU 40 - QD1 LEU 40 3.69 16 0.22 0.33 +++++* ++ ++++++ ++ # peak 2544 # SUP 4.65 Upper HG LEU 40 - QG2 VAL 70 3.39 6 0.09 0.49 + + + *+ + # peak 2556 # SUP 3.98 Upper QD2 LEU 40 - QG2 VAL 70 3.17 17 0.23 0.50 + +++++++++++ +*+ ++ # peak 2558 # SUP 4.49 Upper QD2 LEU 40 - HB2 HIS 122 3.50 13 0.16 0.40 + + ++ ++++++ *+ + # peak 2562 # SUP 1.57 Upper QG2 VAL 42 - HN VAL 43 3.80 14 0.19 0.45 ++++ ++ + +++ + ++* # peak 2585 # SUP 5.15 Upper QG1 VAL 42 - QD PHE 60 2.97 6 0.07 0.21 * + + ++ + # peak 2587 # SUP 2.00 QG1 VAL 42 - QE PHE 59 # SUP 0.46 Upper QB ALA 47 - QB CYS 50 3.51 19 0.30 0.42 +++*+++++++++++++++ # peak 2627 # SUP 4.21 Upper HB3 PRO 52 - HD3 PRO 93 3.73 20 0.25 0.44 +++++++++++++*++++++ # peak 2632 # SUP 1.50 HB3 PRO 52 - HB3 CYS 53 # SUP 4.27 Upper HN ILE 56 - QD1 ILE 56 3.45 6 0.09 0.27 +* ++ + + # peak 2695 # SUP 4.58 Upper QB ALA 57 - HD3 PRO 58 3.13 15 0.13 0.22 + ++++* ++ ++ +++++ # peak 2713 # SUP 3.30 Upper HN ASP- 62 - HB2 LEU 63 4.14 20 0.23 0.34 +++++++++++++++++++* # peak 2771 # SUP 4.55 Upper HN LEU 63 - HG LEU 63 3.50 6 0.13 0.50 * ++ + ++ # peak 2775 # SUP 7.59 Upper HN LEU 63 - QD1 LEU 63 3.55 6 0.07 0.30 + ++ * ++ # peak 2779 # SUP 6.55 Upper HA LEU 67 - QD2 LEU 67 2.90 7 0.11 0.48 ++ + ++ * + # peak 2813 # SUP 2.76 Upper QG1 VAL 70 - HZ PHE 72 3.74 16 0.22 0.47 +*+++++++++ + + +++ # peak 2864 # SUP 2.02 QG1 VAL 70 - QD PHE 72 # SUP 2.77 Upper HN LEU 71 - QD2 LEU 71 3.80 6 0.09 0.42 * ++ + + + # peak 2873 # SUP 6.68 Upper HA PHE 72 - HG LEU 73 3.42 11 0.15 0.46 ++ +++ + + + + *+ # peak 2877 # SUP 2.51 Upper HB3 PHE 72 - QD2 LEU 73 3.48 6 0.07 0.24 + *+ + ++ # peak 2880 # SUP 5.59 QG2 VAL 18 - HB3 PHE 72 # SUP 0.75 Upper HG3 GLN 30 - HA LEU 73 3.67 20 0.18 0.33 +++++++++*++++++++++ # peak 2887 # SUP 0.74 HB2 GLN 30 - HA LEU 73 # SUP 0.75 Upper HB2 GLU- 79 - HN LEU 80 3.34 13 0.11 0.26 + ++++++ + +*+ ++ # peak 2910 # SUP 5.14 Upper HA GLU- 79 - HN LEU 80 3.22 8 0.13 0.42 + + ++* + + + # peak 2914 # SUP 5.25 Upper QD1 LEU 80 - HN LYS+ 81 3.33 7 0.07 0.36 +++ * + ++ # peak 2919 # SUP 5.31 HN THR 23 - QD1 LEU 80 # SUP 1.49 Upper HN GLU- 79 - QG LYS+ 81 3.77 12 0.10 0.18 * +++++++ +++ + # peak 2921 # SUP 0.75 Upper QB ALA 84 - HG13 ILE 89 3.72 7 0.10 0.34 * + + + + + + # peak 2937 # SUP 3.69 Upper HA ILE 89 - HN ALA 91 3.87 7 0.21 0.70 + + + + + + * # peak 2960 # SUP 1.97 Upper HB ILE 89 - QD1 ILE 89 3.02 7 0.07 0.13 + *+++ + + # peak 2961 # SUP 5.31 Upper QG2 ILE 89 - QG GLN 90 3.57 20 0.32 0.69 ++++++++++++++*+++++ # peak 2968 # SUP 5.49 QG2 ILE 89 - HG2 MET 92 # SUP 0.24 Upper QB ALA 84 - QG2 ILE 89 3.35 6 0.07 0.19 ++ + * ++ # peak 2970 # SUP 1.90 QB ALA 88 - QG2 ILE 89 # SUP 3.82 Upper QG2 ILE 89 - HB THR 94 3.27 17 0.37 0.58 +++* +++++++++++ ++ # peak 3022 # SUP 2.00 Upper HN PHE 45 - HB THR 94 4.14 18 0.22 0.35 +++++++++++*++++ ++ # peak 3027 # SUP 3.30 Upper QD1 ILE 89 - QG2 THR 94 3.06 11 0.10 0.26 + +++++ + + * ++ # peak 3044 # SUP 0.75 Upper HB2 MET 96 - HN PHE 97 3.89 17 0.22 0.42 +++++++++++ ++ +++* # peak 3049 # SUP 6.07 Upper HA LEU 98 - HN ASP- 105 3.87 20 0.25 0.41 +++++++++*++++++++++ # peak 3077 # SUP 3.56 Upper HN VAL 41 - QB LEU 98 3.93 15 0.15 0.46 +++++++ + ++ ++*++ # peak 3083 # SUP 3.20 Upper HG2 LYS+ 99 - HG2 GLU- 100 3.29 7 0.07 0.16 ++ ++ ++* # peak 3103 # SUP 5.16 Upper HA GLU- 100 - HG3 GLU- 100 3.43 6 0.05 0.16 + ++ * + + # peak 3105 # SUP 4.47 Upper HN ILE 103 - HG12 ILE 103 3.32 13 0.16 0.36 + +++ + +*+ +++ ++ # peak 3120 # SUP 6.37 Upper HE3 TRP 87 - QD1 ILE 103 3.61 6 0.07 0.16 * + ++ ++ # peak 3127 # SUP 0.75 Upper HA LYS+ 102 - HB ILE 103 4.03 19 0.23 0.49 +++*+++++++++++++++ # peak 3132 # SUP 4.76 Upper HN LEU 104 - QD1 LEU 104 3.86 11 0.11 0.18 ++*+ ++ ++ + + + # peak 3140 # SUP 6.84 HN PHE 72 - QD1 LEU 73 # SUP 4.26 Upper HB2 LYS+ 99 - QD2 LEU 104 2.78 7 0.06 0.23 + + + * +++ # peak 3142 # SUP 2.00 Upper QG2 VAL 107 - QB GLU- 114 2.91 9 0.08 0.38 ++ + + + + +*+ # peak 3180 # SUP 1.50 QG2 VAL 107 - HB2 LYS+ 111 # SUP 0.74 Upper QG2 VAL 107 - HB3 LYS+ 111 3.08 12 0.17 0.51 ++* + +++ +++++ # peak 3204 # SUP 0.02 HB3 LYS+ 111 - HB3 LYS+ 112 # SUP 3.71 Upper QB GLU- 114 - HN LEU 115 3.28 12 0.16 0.32 +++ + + ++ +*+++ # peak 3236 # SUP 5.05 Upper QG GLU- 114 - HN LEU 115 3.95 8 0.07 0.22 + ++ +++* + # peak 3238 # SUP 5.52 Upper QG1 VAL 107 - QG GLU- 114 3.16 8 0.14 0.34 * ++ ++++ + # peak 3239 # SUP 0.47 Upper HN LEU 115 - HB3 LEU 115 3.18 11 0.08 0.18 +* + +++ +++ + + # peak 3247 # SUP 7.28 Upper HN LEU 115 - HG LEU 115 3.76 8 0.28 0.72 + +++ * + + + # peak 3254 # SUP 7.37 Upper HA ASP- 113 - HB2 GLN 116 3.66 9 0.09 0.33 + + + ++ ++* + # peak 3264 # SUP 0.75 Upper QG1 VAL 107 - HA THR 118 3.41 20 0.31 0.51 ++++++++++++++++++*+ # peak 3286 # SUP 1.50 HA THR 118 - HG13 ILE 119 # SUP 4.79 Upper HA THR 118 - HB THR 118 2.90 20 0.15 0.16 ++++++++++++*+++++++ # peak 3290 # SUP 3.00 Upper HA THR 118 - HN ILE 119 3.47 8 0.10 0.15 + +* ++++ + # peak 3293 # SUP 5.92 Upper HA THR 118 - HB THR 118 2.79 20 0.22 0.22 ++++++++*+++++++++++ # peak 3295 # SUP 3.00 HB THR 118 - HA ILE 119 # SUP 5.02 Upper QD PHE 59 - HG12 ILE 119 3.43 12 0.15 0.41 ++++ ++ + ++ ++ * # peak 3319 # SUP 1.96 Upper HN ILE 119 - QD1 ILE 119 3.61 14 0.14 0.32 ++ +++ *++ ++++++ # peak 3327 # SUP 6.94 Upper HN LEU 80 - HB2 LEU 80 3.55 12 0.14 0.31 + ++++*+++ + + + # peak 3360 # SUP 6.42 Upper HN LEU 80 - HB3 LEU 80 3.27 9 0.11 0.32 + ++++ ++ + * # peak 3361 # SUP 6.37 Upper QD2 LEU 115 - HG3 GLN 116 3.78 9 0.10 0.31 + + ++++ +*+ # peak 3383 # SUP 7.14 Upper QD PHE 45 - HB2 MET 96 4.39 17 0.16 0.29 ++*++ +++++++ +++++ # peak 96 # SUP 2.00 QD PHE 45 - HB3 ASP- 76 # SUP 1.01 Upper HZ2 TRP 49 - HB3 PRO 52 3.90 20 0.24 0.31 ++++++++++++*+++++++ # peak 118 # SUP 0.75 Upper QB ALA 47 - HZ2 TRP 49 3.84 19 0.33 0.52 ++++++++ ++++++++++* # peak 119 # SUP 2.13 Upper QD PHE 60 - QB ALA 64 3.40 11 0.09 0.21 + ++ ++ * +++ ++ # peak 139 # SUP 0.90 Upper QD PHE 97 - QG1 VAL 107 3.48 11 0.17 0.37 + + ++ +*++ + + + # peak 144 # SUP 0.99 Upper QD PHE 97 - HB2 LEU 104 3.61 17 0.15 0.24 +++++ +++++++ ++ *++ # peak 145 # SUP 3.30 Upper QD PHE 59 - HG13 ILE 119 3.33 17 0.20 0.39 + ++*+++++++++++++ # peak 156 # SUP 1.92 QD PHE 59 - QG1 VAL 107 # SUP 0.29 Upper QD1 LEU 67 - QD PHE 72 4.14 9 0.09 0.29 + + ++ + + * ++ # peak 186 # SUP 1.50 Upper QD PHE 72 - QD2 LEU 73 4.16 8 0.10 0.39 + + ++ +* ++ # peak 187 # SUP 5.25 Upper QD1 LEU 31 - HH2 TRP 87 4.23 6 0.08 0.34 + + + * ++ # peak 216 # SUP 0.75 Upper HA TRP 87 - HD1 TRP 87 4.11 8 0.08 0.15 ++ + + + + * + # peak 222 # SUP 4.28 Upper HA TRP 49 - HE3 TRP 49 4.31 20 0.23 0.37 ++++++++++++++*+++++ # peak 231 # SUP 1.89 HE3 TRP 49 - HA CYS 50 # SUP 1.20 Upper QG1 VAL 42 - QD PHE 95 3.81 7 0.11 0.43 *+ + + + + + # peak 248 # SUP 0.75 Upper HB2 LYS+ 121 - HD2 HIS 122 3.96 20 0.16 0.26 ++++++++++++++*+++++ # peak 253 # SUP 5.64 HD2 HIS 122 - HB2 LEU 123 # SUP 4.37 Upper HB3 LYS+ 121 - HD2 HIS 122 4.06 15 0.12 0.24 ++++ ++ +*++ + ++ ++ # peak 254 # SUP 4.91 HD2 LYS+ 121 - HD2 HIS 122 # SUP 5.26 Upper HD2 HIS 122 - QD1 LEU 123 4.12 9 0.07 0.22 ++ + * +++ ++ # peak 257 # SUP 4.41 HD2 HIS 122 - QD2 LEU 123 # SUP 3.99 Upper QG2 THR 118 - HD2 HIS 122 2.89 12 0.13 0.21 ++ *++ ++++ ++ + # peak 258 # SUP 0.96 Angle PSI THR 39 117.00 143.00 20 9.47 13.35 ++++++++++++++++*+++ Angle PHI LEU 40 256.00 292.00 19 8.43 13.96 ++++++++++++++ ++*++ Angle PSI SER 48 322.00 342.00 6 3.91 8.69 + + + ++* Angle PSI CYS 53 308.00 328.00 7 3.96 6.54 + + * + + ++ Angle PHI ARG+ 54 282.00 302.00 7 3.95 8.89 + * + + + ++ Angle PSI VAL 75 118.00 138.00 7 2.88 9.20 + + + + * ++ Angle PHI ALA 91 230.00 276.00 7 7.75 24.20 + * + + + + + Angle PSI ALA 91 120.00 154.00 20 31.88 36.90 +++++++++++++*++++++ Angle PHI MET 92 226.00 270.00 20 29.25 31.98 ++++++++++++++*+++++ Angle PSI MET 92 103.00 165.00 13 14.29 24.60 ++ + +++++ + + + *+ Angle PSI PRO 93 128.00 154.00 11 5.28 8.29 + + +++ ++ + *++ Angle PSI ALA 120 308.00 328.00 18 8.25 9.85 ++++*+ +++++ +++++++ 204 violated distance constraints. 12 violated angle constraints. RMSDs for residues 16..123: Average backbone RMSD to mean : 0.55 +/- 0.06 A (0.48..0.68 A) Average heavy atom RMSD to mean : 0.97 +/- 0.08 A (0.86..1.19 A)