Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 22.14 159 44.0 0.85 16 23.7 0.39 21 297.2 16.35 2 22.85 163 45.2 0.84 20 23.7 0.45 21 289.8 19.23 3 22.95 163 48.1 0.83 19 26.0 0.45 12 224.3 19.21 4 22.99 159 47.5 0.86 17 22.9 0.43 18 274.7 15.39 5 23.04 161 46.5 0.85 24 25.1 0.37 21 276.9 17.53 6 23.08 146 42.4 1.14 20 24.7 0.44 23 314.0 16.36 7 23.09 166 45.2 0.85 23 25.2 0.49 21 261.9 19.37 8 23.20 161 44.0 0.86 23 25.2 0.56 20 309.0 18.55 9 23.42 154 45.6 0.89 24 25.9 0.42 16 237.9 17.46 10 23.88 174 48.0 0.73 20 26.5 0.42 18 257.1 18.93 11 23.99 161 47.5 0.88 24 25.3 0.44 18 264.4 20.26 12 24.06 172 47.8 0.84 23 24.7 0.46 18 255.9 19.20 13 24.09 156 46.0 1.12 24 25.8 0.44 16 266.5 19.56 14 24.13 171 48.2 0.74 22 23.9 0.47 19 283.9 19.36 15 24.25 164 47.1 0.86 27 25.8 0.54 19 269.8 21.04 16 24.33 173 48.9 0.85 26 25.0 0.44 17 238.3 16.23 17 24.41 158 46.5 0.70 25 27.2 0.37 20 262.7 19.83 18 24.45 158 47.4 0.72 22 27.2 0.48 17 275.6 19.78 19 24.50 173 49.4 0.75 22 26.0 0.42 14 267.9 20.16 20 24.67 167 48.9 0.85 21 25.1 0.43 18 267.5 17.13 Ave 23.68 163 46.7 0.85 22 25.2 0.45 18 269.8 18.55 +/- 0.70 7 1.8 0.11 3 1.1 0.05 3 21.9 1.55 Min 22.14 146 42.4 0.70 16 22.9 0.37 12 224.3 15.39 Max 24.67 174 49.4 1.14 27 27.2 0.56 23 314.0 21.04 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 ALA 61 - HN ALA 63 3.87 18 0.22 0.34 +*++++++++ ++ ++++++ # peak 178 # SUP 5.13 Upper HN ILE 100 - HB3 GLN 101 3.23 20 0.40 0.46 ++++++++++++++*+++++ # peak 241 # SUP 7.23 HB3 GLN 101 - HN ARG+ 103 # SUP 4.63 HN ARG+ 103 - HB VAL 104 # SUP 6.07 QB ARG+ 70 - HN TRP 72 # SUP 3.03 Upper HE1 TRP 72 - HB3 LEU 73 5.24 14 0.14 0.29 + * ++++++++ ++ ++ # peak 259 # SUP 7.17 Upper HD2 ARG+ 70 - HN GLN 71 5.24 7 0.09 0.35 + + + + ++ * # peak 274 # SUP 7.24 HN GLN 71 - HA LEU 73 # SUP 2.52 Upper HN LEU 87 - HA VAL 88 4.59 20 0.31 0.38 +++++++++*++++++++++ # peak 376 # SUP 6.28 Upper HN GLU- 90 - HD3 PRO 112 5.50 6 0.07 0.18 +++ + * + # peak 411 # SUP 2.48 HN GLU- 90 - HA2 GLY 94 # SUP 1.62 HN GLU- 90 - HA1 GLY 94 # SUP 1.24 HN GLU- 90 - HA LEU 93 # SUP 2.27 HA LEU 62 - HN GLU- 90 # SUP 0.63 Upper HA GLN 101 - HE22 GLN 101 5.20 20 0.32 0.37 ++*+++++++++++++++++ # peak 477 # SUP 6.92 Upper HN GLN 105 - HE22 GLN 107 5.50 9 0.13 0.43 + + + + ++ *++ # peak 512 # SUP 3.35 Upper HZ PHE 92 - HN ASP- 120 5.50 8 0.06 0.20 + + ++ + +*+ # peak 628 # SUP 2.94 Upper HN ARG+ 44 - HD2 ARG+ 44 5.50 7 0.11 0.36 ++ *+ ++ + # peak 705 # SUP 8.47 Upper HN GLY 57 - HG3 GLU- 60 5.50 13 0.12 0.23 * ++++ ++++ ++ + + # peak 824 # SUP 5.47 Upper HN GLN 59 - HB2 LEU 62 5.50 10 0.11 0.31 + *+++ ++ + + + # peak 838 # SUP 0.02 HN GLN 59 - HG3 ARG+ 123 # SUP 0.02 Upper HE21 GLN 59 - QB ALA 63 5.15 16 0.18 0.39 + ++++++++ ++ + ++*+ # peak 849 # SUP 1.68 HE21 GLN 59 - QB ALA 117 # SUP 0.33 Upper HE22 GLN 59 - QB ALA 116 4.45 6 0.06 0.25 + + + +* + # peak 856 # SUP 5.55 QG2 THR 56 - HE22 GLN 59 # SUP 3.13 Upper HE22 GLN 59 - QD1 LEU 62 5.50 19 0.22 0.57 +++++++++++++*++++ + # peak 857 # SUP 5.49 Upper HN LEU 62 - HA ALA 63 4.94 6 0.06 0.24 +++ + + * # peak 876 # SUP 4.14 HD2 PRO 58 - HN LEU 62 # SUP 2.33 Upper HN LEU 62 - HG LEU 62 3.68 15 0.20 0.44 ++ + ++++*+ ++++++ # peak 884 # SUP 8.01 Upper HN ALA 63 - QD1 LEU 65 5.50 6 0.06 0.22 + * + + + + # peak 906 # SUP 6.42 Upper HB3 GLU- 60 - HE22 GLN 64 5.18 7 0.06 0.20 + ++ + + * + # peak 925 # SUP 4.17 Upper HN GLU- 67 - QD2 LEU 68 5.31 9 0.12 0.39 + ++ + * + + ++ # peak 956 # SUP 7.80 HG LEU 65 - HN GLU- 67 # SUP 4.08 Upper HN VAL 77 - HB3 ARG+ 78 4.70 7 0.05 0.14 + + * + + + + # peak 1019 # SUP 7.84 Upper HB3 LYS+ 80 - HN GLN 82 4.92 9 0.13 0.33 + + + + +++ * + # peak 1060 # SUP 6.07 HB3 ARG+ 78 - HN GLN 82 # SUP 4.15 Upper HB3 LEU 73 - HN MET 83 5.50 12 0.11 0.24 + ++ ++*++ + +++ # peak 1075 # SUP 9.28 Upper HN GLU- 85 - HB VAL 88 3.69 14 0.12 0.28 ++ +++++ + +++*+ + # peak 1084 # SUP 5.58 Upper HN GLU- 85 - HG2 GLU- 85 3.70 12 0.16 0.36 + + ++++++ ++*+ # peak 1085 # SUP 6.01 HG2 GLU- 81 - HN GLU- 85 # SUP 2.56 Upper HB2 MET 83 - HN LEU 86 4.33 18 0.19 0.50 +++++++ ++++++++++* # peak 1093 # SUP 5.20 HG3 GLU- 81 - HN LEU 86 # SUP 1.25 Upper HN GLU- 90 - QD2 LEU 93 4.89 10 0.13 0.34 + +*++ +++ ++ # peak 1147 # SUP 3.28 QD1 LEU 65 - HN GLU- 90 # SUP 2.18 Upper HN GLU- 90 - QD1 LEU 93 5.06 6 0.08 0.34 + * +++ + # peak 1148 # SUP 2.39 Upper QD2 LEU 65 - HN GLN 91 5.50 8 0.13 0.51 ++ *+ +++ + # peak 1153 # SUP 5.18 Upper QG1 VAL 88 - HN GLN 91 4.64 13 0.13 0.29 ++++++++*+ + ++ # peak 1159 # SUP 3.36 HN GLN 91 - QD1 LEU 93 # SUP 2.12 Upper HN GLY 94 - QD1 LEU 96 5.22 20 0.25 0.38 ++++++++++++++*+++++ # peak 1181 # SUP 8.88 Upper QB ALA 102 - HE21 GLN 105 5.50 8 0.09 0.35 + + ++ *+ + + # peak 1223 # SUP 2.63 Upper HN ARG+ 108 - HG LEU 118 4.71 18 0.25 0.57 +++++++++++++ +* +++ # peak 1248 # SUP 1.28 Upper HB3 PRO 109 - HN ALA 115 4.07 17 0.16 0.24 +*++++++++++ ++ +++ # peak 1283 # SUP 3.75 HB3 PRO 112 - HN ALA 115 # SUP 3.80 HB3 GLU- 113 - HN ALA 115 # SUP 4.63 Upper QB ALA 115 - HN ALA 117 4.34 18 0.13 0.19 ++*+++ ++++++ ++++++ # peak 1295 # SUP 4.61 Upper QG GLN 107 - HN VAL 119 5.01 18 0.23 0.69 +* +++++ +++++++++++ # peak 1308 # SUP 2.28 HG3 GLN 59 - HN VAL 119 # SUP 0.31 Upper HB2 LEU 118 - HN VAL 119 3.96 8 0.10 0.27 ++ *+ +++ + # peak 1310 # SUP 6.82 Upper HN GLY 121 - HB2 LEU 122 5.05 9 0.10 0.17 + + + +*+ ++ + # peak 1319 # SUP 5.08 Upper HB2 GLU- 41 - HG2 GLU- 41 2.71 6 0.08 0.17 + *+ ++ + # peak 26 # SUP 3.18 Upper HA THR 56 - HB THR 56 2.71 20 0.16 0.25 +++++++++++++*++++++ # peak 112 # SUP 3.31 Upper HA GLU- 60 - HG2 GLU- 60 3.65 20 0.27 0.38 ++++++++++++++++*+++ # peak 135 # SUP 5.08 Upper HA GLU- 85 - HG2 GLU- 85 3.44 9 0.09 0.28 ++++++ + + * # peak 326 # SUP 3.57 Upper HB2 LEU 86 - HG LEU 86 2.89 15 0.10 0.14 ++ *++++++ ++ ++++ # peak 342 # SUP 6.45 Upper HA LEU 87 - HG LEU 87 3.67 20 0.33 0.42 +++++++++++++++++*++ # peak 347 # SUP 6.55 HG LEU 86 - HA LEU 87 # SUP 6.13 Upper HA LEU 122 - HG LEU 122 3.33 19 0.34 0.40 ++++++++++*+++++++ + # peak 563 # SUP 6.85 Upper HA LEU 122 - QD2 LEU 122 2.97 18 0.31 0.38 + ++++++*+++++++++ + # peak 565 # SUP 7.11 HA LEU 122 - QD1 LEU 122 # SUP 5.66 Upper HA LEU 122 - QD1 LEU 122 3.61 19 0.27 0.33 + +++++++*++++++++++ # peak 933 # SUP 5.66 QD1 LEU 122 - HA ARG+ 123 # SUP 5.21 Upper HA GLN 64 - HG3 GLN 64 3.89 13 0.15 0.31 + ++ ++++ * ++++ + # peak 1339 # SUP 7.13 Upper HA GLU- 114 - HG2 GLU- 114 3.60 18 0.35 0.45 +++++*++++ ++++++++ # peak 1444 # SUP 4.55 Upper QB ALA 117 - HB2 ASP- 120 4.60 9 0.10 0.21 + + + ++ + * ++ # peak 1490 # SUP 4.00 Upper QG PRO 38 - QB ALA 43 4.02 9 0.12 0.28 ++ + + + *+ ++ # peak 1528 # SUP 0.24 QB ALA 43 - HG LEU 68 # SUP 0.75 QG ARG+ 66 - HG LEU 68 # SUP 2.00 Upper QB ALA 61 - HG LEU 65 4.41 8 0.15 0.63 + ++ +++* + # peak 1599 # SUP 4.72 Upper QG GLU- 99 - QG2 ILE 100 4.21 6 0.07 0.27 ++ * + ++ # peak 1613 # SUP 7.26 Upper HG3 GLN 59 - QB ALA 116 3.75 7 0.11 0.39 + +* + + ++ # peak 1622 # SUP 5.47 Upper HB3 LEU 73 - QE MET 83 3.26 14 0.20 0.50 ++++ *++++++ ++ + # peak 1635 # SUP 10.00 QD1 LEU 73 - QE MET 83 # SUP 10.00 Upper QE MET 83 - QD1 LEU 84 2.69 7 0.06 0.15 * + ++ +++ # peak 1636 # SUP 7.01 HB3 LEU 73 - QE MET 83 # SUP 10.00 Upper HA MET 83 - QE MET 83 3.72 15 0.20 0.33 + + + ++++++++*+++ # peak 1640 # SUP 6.11 Upper HN GLU- 81 - QE MET 83 4.92 17 0.29 0.52 ++++*++++++++++++ # peak 1649 # SUP 6.92 Upper QB ALA 116 - HN VAL 119 4.04 20 0.29 0.40 ++++*+++++++++++++++ # peak 1660 # SUP 0.75 Upper QE TYR 52 - QB ALA 61 3.52 17 0.29 0.58 ++++++++++ + +*++++ # peak 1664 # SUP 4.22 Upper QG2 ILE 100 - HE21 GLN 101 5.50 7 0.06 0.26 + ++ * ++ + # peak 1675 # SUP 5.38 HN ALA 95 - QG2 ILE 100 # SUP 2.91 Upper QB ALA 63 - HA GLU- 113 4.45 18 0.41 0.61 +++++++*++ ++ ++++++ # peak 1696 # SUP 1.98 HA GLU- 113 - QB ALA 117 # SUP 2.47 QB ALA 63 - HA ARG+ 66 # SUP 0.85 Upper QB ALA 63 - HN LEU 65 4.18 8 0.08 0.23 +* + + ++ + + # peak 1698 # SUP 7.16 QB ALA 63 - HN ARG+ 66 # SUP 3.74 Upper QG GLU- 53 - QB ALA 55 3.67 20 0.20 0.28 +++++++++++++*++++++ # peak 1710 # SUP 5.34 Upper HD2 PRO 75 - QG2 VAL 77 5.15 18 0.15 0.23 ++++++++++ *++++ +++ # peak 1735 # SUP 5.93 QG2 VAL 77 - HB3 SER 79 # SUP 3.38 Upper HN ARG+ 74 - QG2 VAL 77 4.94 13 0.20 0.54 +++++* + + ++ +++ # peak 1739 # SUP 2.30 Upper QG2 THR 56 - HE21 GLN 64 3.84 9 0.13 0.40 + + + *+ ++ + + # peak 1772 # SUP 1.29 Upper QD2 LEU 73 - HA LEU 86 5.14 20 0.36 0.57 +++++++++++++++++*++ # peak 1785 # SUP 5.08 Upper HN GLN 101 - QB ALA 102 4.20 20 0.18 0.23 ++++++*+++++++++++++ # peak 1793 # SUP 5.14 Upper HD3 ARG+ 44 - HD1 TRP 72 5.50 8 0.07 0.21 *+ ++ ++ + + # peak 1832 # SUP 4.38 HD3 ARG+ 44 - HZ PHE 47 # SUP 2.96 Upper HA ARG+ 44 - HZ PHE 47 5.43 13 0.16 0.41 + +++++ + + ++*++ # peak 1842 # SUP 4.36 HA ARG+ 44 - HD1 TRP 72 # SUP 1.74 Upper HA GLN 59 - HB3 LEU 62 4.20 19 0.22 0.43 +++ +++++++*++++++++ # peak 1873 # SUP 4.31 HB3 LEU 62 - HA PRO 112 # SUP 2.22 Upper HG2 GLU- 41 - HG LEU 73 5.28 18 0.24 0.40 + ++++*+ +++++++++++ # peak 1913 # SUP 1.10 HG2 PRO 40 - HG LEU 73 # SUP 0.53 Upper HB3 PHE 50 - QB ALA 95 5.01 17 0.17 0.33 ++++*++++ +++ +++++ # peak 2008 # SUP 5.21 QG ARG+ 48 - HB3 PHE 50 # SUP 1.75 Upper HA GLU- 99 - HN GLN 101 4.68 20 0.44 0.51 +++++++++++++*++++++ # peak 2032 # SUP 6.56 Upper HA GLU- 99 - QG2 ILE 100 4.75 19 0.63 0.86 +++*++++++++++++++ + # peak 2034 # SUP 6.10 HA GLU- 99 - QD1 ILE 100 # SUP 6.25 Upper HB2 HIS 51 - QG GLU- 53 4.76 13 0.12 0.26 + ++++ +++++ + +* # peak 2048 # SUP 3.01 Upper QG GLU- 53 - HA GLU- 54 5.42 6 0.08 0.14 +*+ + + + # peak 2085 # SUP 6.62 QG GLU- 53 - HD2 PRO 97 # SUP 1.97 Upper HB3 GLU- 53 - HB THR 56 4.78 15 0.13 0.19 ++ + +++++*+ ++ +++ # peak 2101 # SUP 4.63 Upper HB THR 56 - HG3 GLU- 60 4.54 11 0.11 0.24 + ++ +++ +*+++ # peak 2105 # SUP 3.87 Upper HB3 PRO 58 - QB ALA 116 3.83 9 0.09 0.30 +++ + ++ *+ + # peak 2138 # SUP 4.53 Upper QD TYR 52 - HD3 PRO 58 4.96 18 0.23 0.38 +++++ ++++++ ++++++* # peak 2161 # SUP 2.68 Upper HA GLN 59 - HG2 GLN 59 3.72 11 0.21 0.52 + ++ * ++ +++ ++ # peak 2204 # SUP 5.98 Upper HG2 GLN 59 - HN GLU- 60 4.50 13 0.29 0.50 + + ++ *+ ++++++ + # peak 2224 # SUP 6.77 Upper HB3 GLU- 60 - QB ALA 63 3.81 19 0.23 0.35 ++++++*+++++ +++++++ # peak 2234 # SUP 4.30 Upper HG2 GLU- 60 - HN LEU 62 5.40 7 0.09 0.29 ++ + * ++ + # peak 2244 # SUP 5.42 HG2 GLU- 60 - HN GLN 64 # SUP 2.21 Upper HN GLU- 60 - HG2 GLU- 60 4.16 20 0.35 0.40 +++++++++++*++++++++ # peak 2245 # SUP 6.48 Upper HB3 GLU- 60 - HN ALA 61 3.74 20 0.37 0.49 ++++++++++++++++*+++ # peak 2252 # SUP 5.50 Upper HN GLU- 60 - HA ALA 61 4.75 20 0.29 0.42 +++++++++++++*++++++ # peak 2256 # SUP 4.81 Upper HA ALA 61 - HB2 GLN 64 4.38 18 0.30 0.46 ++++++++++++ *+++ ++ # peak 2330 # SUP 3.98 Upper HA ALA 61 - HB3 GLN 64 4.00 8 0.12 0.35 * ++ + + + ++ # peak 2332 # SUP 5.56 HB2 GLU- 60 - HA ALA 61 # SUP 4.51 Upper HG3 GLN 64 - HN LEU 65 4.46 8 0.08 0.24 +* + + ++ + + # peak 2352 # SUP 9.32 Upper QD2 LEU 62 - QD2 LEU 65 3.98 10 0.13 0.56 +++ + +++* ++ # peak 2374 # SUP 9.32 Upper HN GLN 64 - HG LEU 65 5.50 6 0.07 0.35 + + +*+ + # peak 2392 # SUP 8.42 HN LEU 62 - HG LEU 65 # SUP 6.19 Upper QD PHE 47 - QD1 LEU 65 4.37 15 0.25 0.52 +++* ++ ++++ + + +++ # peak 2398 # SUP 5.32 Upper QD2 LEU 65 - QD PHE 92 4.33 13 0.20 0.55 *+++ ++++ ++ +++ # peak 2402 # SUP 5.29 Upper HE22 GLN 64 - HD3 ARG+ 66 5.50 19 0.26 0.51 *++++++ ++++++++++++ # peak 2433 # SUP 0.24 Upper QB ARG+ 66 - HN VAL 88 5.10 18 0.27 0.49 *++ +++++++++++++++ # peak 2448 # SUP 2.70 Upper QG ARG+ 66 - HG3 GLU- 67 5.23 6 0.07 0.41 * ++ + + + # peak 2459 # SUP 5.61 Upper QB GLU- 67 - QD2 LEU 68 4.24 13 0.24 0.69 ++ + ++ ++ +*++++ # peak 2463 # SUP 6.66 HB3 GLN 64 - HG LEU 65 # SUP 6.33 Upper HG2 GLU- 67 - HE22 GLN 71 4.66 16 0.14 0.21 +++ ++++++ ++*+ + ++ # peak 2471 # SUP 3.54 Upper HN LEU 65 - HG2 GLU- 67 5.49 7 0.12 0.47 * ++ + + + + # peak 2478 # SUP 0.99 Upper HA GLU- 67 - HN GLN 71 4.55 6 0.08 0.17 ++ + * + + # peak 2481 # SUP 4.35 Upper HG2 GLN 64 - QD1 LEU 68 4.97 9 0.10 0.24 ++ + + + *+ ++ # peak 2497 # SUP 2.39 QD1 LEU 68 - HG2 GLN 71 # SUP 1.73 Upper HN GLN 64 - QD1 LEU 68 5.50 7 0.08 0.27 ++ * ++ ++ # peak 2513 # SUP 2.40 Upper QD1 LEU 68 - HN CYS 69 4.24 18 0.35 0.52 +++++++++++ +++*+++ # peak 2515 # SUP 7.22 Upper HN GLU- 67 - HG LEU 68 5.50 8 0.09 0.29 + + + + + *+ + # peak 2527 # SUP 5.77 QE PHE 47 - HG LEU 68 # SUP 3.10 Upper HN LEU 68 - HG LEU 68 4.21 13 0.23 0.40 ++++ +++ + +*+++ # peak 2528 # SUP 7.98 Upper QE PHE 47 - QD2 LEU 68 4.66 6 0.08 0.26 *+ +++ + # peak 2531 # SUP 8.97 HN GLU- 67 - QD2 LEU 68 # SUP 7.80 QD2 LEU 68 - HN TRP 72 # SUP 3.60 Upper QD2 LEU 68 - HN CYS 69 4.01 15 0.20 0.51 * ++++++++++ ++ + + # peak 2535 # SUP 8.03 Upper HA ARG+ 66 - HB3 CYS 69 4.84 6 0.07 0.22 + *+ + ++ # peak 2541 # SUP 0.97 Upper HB2 CYS 69 - HB3 LEU 73 4.56 12 0.43 0.89 +++ + *+++ + +++ # peak 2564 # SUP 2.85 Upper HG3 ARG+ 70 - QD1 LEU 84 4.08 14 0.17 0.47 ++++ ++* +++ ++ ++ # peak 2572 # SUP 4.82 Upper HD3 ARG+ 70 - HD2 PRO 75 5.14 13 0.14 0.33 +*++++ ++++++ + # peak 2590 # SUP 3.24 Upper HN ARG+ 66 - HD3 ARG+ 70 5.50 8 0.13 0.41 + ++ ++ + + * # peak 2598 # SUP 2.28 Upper HN ARG+ 66 - HD2 ARG+ 70 5.50 7 0.10 0.31 ++ ++ + +* # peak 2600 # SUP 2.29 Upper HG2 GLN 71 - QG ARG+ 74 4.72 13 0.16 0.57 + + +++++++ +* + + # peak 2614 # SUP 1.70 HG2 GLN 71 - HB3 LEU 73 # SUP 4.60 Upper HG3 GLN 71 - QG ARG+ 74 4.37 16 0.15 0.27 ++ + +++++ ++*+ ++++ # peak 2616 # SUP 1.68 Upper HG3 GLN 71 - HN TRP 72 4.66 18 0.42 0.57 *++++++++++++++ + ++ # peak 2626 # SUP 6.14 Upper HB3 ARG+ 74 - HD3 PRO 75 3.90 16 0.19 0.33 +*++++ + +++++ + +++ # peak 2677 # SUP 7.41 HD3 PRO 75 - HG LEU 84 # SUP 0.98 Upper HN LEU 73 - HD3 PRO 75 5.28 16 0.28 0.61 + + ++++++++++++*+ # peak 2703 # SUP 2.79 Upper QB GLU- 99 - QD1 ILE 100 3.39 6 0.08 0.35 + * ++ ++ # peak 2725 # SUP 6.06 HB3 PRO 58 - QD1 ILE 100 # SUP 1.13 QD1 ILE 100 - HB2 GLN 101 # SUP 6.47 Upper HB2 PRO 97 - QD1 ILE 100 4.69 11 0.25 0.53 +++ + * +++ +++ # peak 2727 # SUP 6.88 Upper HD3 PRO 97 - QD1 ILE 100 3.54 8 0.13 0.40 * + + +++ ++ # peak 2728 # SUP 9.10 QD1 ILE 100 - QD ARG+ 103 # SUP 1.62 Upper HD2 PRO 97 - QD1 ILE 100 3.81 9 0.17 0.49 +* + + +++ ++ # peak 2731 # SUP 7.89 HD3 PRO 58 - QD1 ILE 100 # SUP 0.71 Upper QD PHE 47 - QG1 VAL 88 4.97 19 0.45 0.63 ++++*+++++++ +++++++ # peak 2761 # SUP 2.95 Upper QG1 VAL 77 - HN ARG+ 78 4.13 7 0.10 0.12 ++ * + + + + # peak 2764 # SUP 9.17 Upper HD3 ARG+ 78 - QD1 LEU 86 4.61 13 0.14 0.27 +++ + * ++ ++++ ++ # peak 2801 # SUP 0.75 HB3 LEU 73 - HD3 ARG+ 78 # SUP 0.74 Upper QD LYS+ 80 - QD1 LEU 84 4.77 10 0.18 0.50 + ++*++ + +++ # peak 2853 # SUP 3.49 Upper QD1 LEU 73 - QB LEU 84 4.58 7 0.07 0.20 ++ + + + +* # peak 2939 # SUP 4.83 HB3 LEU 73 - QB LEU 84 # SUP 5.73 Upper HB3 LEU 73 - HG2 MET 83 4.98 11 0.15 0.42 +*++++ + ++ + + # peak 2961 # SUP 7.35 Upper QD1 LEU 73 - HG LEU 84 4.07 19 0.32 0.66 ++++++++++ +++*+++++ # peak 2993 # SUP 4.08 HB3 LEU 73 - HG LEU 84 # SUP 4.78 Upper HB2 MET 83 - QB LEU 84 4.28 8 0.12 0.41 ++ + + +++ * # peak 3000 # SUP 7.35 HG3 GLU- 81 - QB LEU 84 # SUP 1.19 Upper HG2 MET 83 - QD1 LEU 84 4.01 8 0.07 0.24 + + + +++ *+ # peak 3002 # SUP 8.35 HB2 CYS 69 - QD1 LEU 84 # SUP 3.19 Upper HD2 PRO 75 - QD1 LEU 84 3.75 20 0.41 0.72 +++++++++++*++++++++ # peak 3006 # SUP 3.63 Upper HA PRO 75 - QD1 LEU 84 4.13 6 0.07 0.29 + + + + + * # peak 3007 # SUP 5.01 Upper QB LEU 84 - HN LEU 86 4.05 20 0.24 0.33 ++++++++++++*+++++++ # peak 3009 # SUP 6.59 Upper QB LEU 84 - HN LEU 87 4.53 20 0.30 0.40 ++*+++++++++++++++++ # peak 3011 # SUP 6.32 Upper HN LEU 84 - HG LEU 84 3.72 7 0.07 0.20 + ++ + + *+ # peak 3022 # SUP 5.78 Upper QD1 LEU 84 - HN LEU 86 4.77 7 0.10 0.35 + ++ ++*+ # peak 3023 # SUP 5.02 Upper HN GLU- 85 - HG3 GLU- 85 4.09 6 0.06 0.35 ++ + * + + # peak 3037 # SUP 5.83 Upper QD2 LEU 73 - HG LEU 86 4.61 12 0.17 0.46 ++ + + +++* ++ ++ # peak 3066 # SUP 4.95 Upper QD2 LEU 73 - QD1 LEU 84 3.63 11 0.12 0.37 + ++ * + ++ ++++ # peak 3067 # SUP 10.00 Upper HZ2 TRP 72 - HB2 LEU 86 5.23 12 0.21 0.56 ++ + * +++++ + ++ # peak 3074 # SUP 4.06 HH2 TRP 72 - HB2 LEU 86 # SUP 4.25 Upper HN LEU 86 - HG LEU 86 3.68 8 0.26 0.73 + + + ++ + +* # peak 3075 # SUP 7.72 Upper HG LEU 86 - HN LEU 87 4.66 13 0.14 0.27 ++ + + +++*+++ ++ # peak 3076 # SUP 8.54 Upper HZ2 TRP 72 - QD1 LEU 86 4.86 17 0.30 0.62 *+++++++++++ +++++ # peak 3081 # SUP 4.46 Upper QB LEU 84 - HA VAL 88 4.63 20 0.26 0.51 ++++++++++++++*+++++ # peak 3138 # SUP 3.21 HA VAL 88 - HG LEU 89 # SUP 4.91 Upper QG ARG+ 66 - QG2 VAL 88 3.68 14 0.16 0.30 + +++ +++++ *+ +++ # peak 3144 # SUP 5.17 Upper QG2 VAL 88 - HG2 PRO 112 3.70 8 0.09 0.38 + ++ * ++ ++ # peak 3149 # SUP 4.24 Upper QD PHE 50 - HA PHE 92 4.57 6 0.06 0.20 *+ + ++ + # peak 3240 # SUP 0.83 Upper QD1 LEU 93 - HA GLN 105 3.96 15 0.14 0.24 ++++*+++ + +++ + + + # peak 3279 # SUP 2.87 QD1 LEU 93 - HA PRO 112 # SUP 1.69 HA PHE 92 - QD1 LEU 93 # SUP 5.57 Upper HN LEU 93 - HG LEU 93 3.89 15 0.19 0.35 +++ ++ *+++++ ++++ # peak 3285 # SUP 9.34 Upper QD2 LEU 93 - HA LEU 96 4.70 20 0.35 0.49 +++++++++++++++*++++ # peak 3288 # SUP 0.94 QD2 LEU 93 - HA GLU- 114 # SUP 0.88 Upper QD2 LEU 93 - HN GLN 105 5.03 11 0.13 0.37 +++ ++ + * + +++ # peak 3295 # SUP 2.61 Upper QD1 LEU 93 - HN ALA 115 5.26 12 0.11 0.22 +++*+++ ++ + ++ # peak 3299 # SUP 1.20 QD1 LEU 93 - HN VAL 104 # SUP 2.78 Upper QD1 LEU 93 - HN GLN 105 5.32 8 0.08 0.23 + + *++ + + + # peak 3301 # SUP 4.12 Upper HB3 LEU 93 - QD1 LEU 96 4.29 7 0.08 0.20 ++ * + + ++ # peak 3320 # SUP 5.39 Upper HN LEU 96 - HG LEU 96 4.01 9 0.16 0.38 ++ * + +++ + + # peak 3360 # SUP 7.71 QD PHE 92 - HG LEU 96 # SUP 3.14 Upper HB2 PRO 97 - HG13 ILE 100 4.95 10 0.11 0.45 + +++ + + ++ *+ # peak 3395 # SUP 5.09 Upper HB2 PRO 97 - QD1 ILE 100 4.36 10 0.16 0.31 ++ + + +*+ +++ # peak 3396 # SUP 6.88 HB2 PRO 97 - QG2 ILE 100 # SUP 9.21 Upper HB3 LEU 96 - HA PRO 98 4.91 20 0.50 0.54 +++++++++++*++++++++ # peak 3449 # SUP 0.98 HA PRO 98 - QG2 ILE 100 # SUP 6.75 Upper QD1 LEU 96 - HG12 ILE 100 4.83 18 0.28 0.60 ++++++++++ ++++*++ + # peak 3468 # SUP 10.00 Upper QD2 LEU 96 - QD1 ILE 100 3.56 9 0.12 0.44 ++ + + +++ +* # peak 3472 # SUP 10.00 Upper QB GLU- 99 - HG12 ILE 100 3.80 8 0.07 0.22 + + ++ * +++ # peak 3476 # SUP 6.34 HG12 ILE 100 - HB2 GLN 101 # SUP 6.56 HB3 PRO 97 - HG12 ILE 100 # SUP 4.91 HB3 PRO 58 - HG12 ILE 100 # SUP 0.61 Upper QD TYR 52 - QD1 ILE 100 4.46 8 0.09 0.25 *+ + + +++ + # peak 3486 # SUP 1.24 Upper QD1 ILE 100 - HN GLN 101 4.67 8 0.07 0.18 ++ + + +++ * # peak 3489 # SUP 10.00 Upper HN LEU 96 - HA GLN 101 5.50 13 0.11 0.23 ++++ + ++ + ++* + + # peak 3521 # SUP 8.30 Upper QD ARG+ 103 - HN VAL 104 4.64 14 0.16 0.33 + + +++++*+++++ + # peak 3561 # SUP 6.49 Upper HG3 GLN 64 - HE21 GLN 64 3.97 9 0.09 0.19 + *+ +++ + + + # peak 3627 # SUP 6.05 Upper QQG VAL 104 - HB2 ARG+ 108 3.83 20 0.36 0.53 +++*++++++++++++++++ # peak 3646 # SUP 4.48 HG2 ARG+ 70 - HB3 LEU 73 # SUP 5.30 Upper HB3 PRO 109 - QD2 LEU 118 3.80 6 0.07 0.20 + + + ++ * # peak 3685 # SUP 2.58 HB3 PRO 109 - QD1 LEU 118 # SUP 6.50 Upper HB2 LEU 89 - HA PRO 112 5.07 11 0.14 0.32 ++ *++ + ++ + ++ # peak 3741 # SUP 2.77 HA PRO 112 - HG3 GLU- 114 # SUP 3.38 Upper QD2 LEU 62 - HG3 PRO 112 4.36 6 0.07 0.25 +*+ + + + # peak 3747 # SUP 7.77 Upper QD1 LEU 62 - HG3 PRO 112 4.77 16 0.19 0.31 +++++ ++*+ + ++++++ # peak 3748 # SUP 7.01 Upper QD1 LEU 89 - HD2 PRO 112 4.91 9 0.10 0.31 + + +++++ * + # peak 3775 # SUP 3.35 QD2 LEU 93 - HD2 PRO 112 # SUP 0.72 Upper QD1 LEU 65 - HG2 PRO 112 4.79 15 0.13 0.39 +++++ ++++ *+++ ++ # peak 3790 # SUP 1.01 QD1 LEU 87 - HG2 PRO 112 # SUP 1.32 Upper QD1 LEU 62 - HB3 PRO 112 4.38 17 0.17 0.71 +++++ ++++*+ ++++++ # peak 3791 # SUP 7.01 Upper HG2 GLU- 113 - HN GLU- 114 4.73 19 0.32 0.53 ++++++++++ ++*++++++ # peak 3817 # SUP 7.17 Upper HG3 GLU- 113 - HN GLU- 114 4.60 10 0.20 0.52 + ++ ++ + + +* + # peak 3819 # SUP 7.17 Upper HG3 GLU- 113 - QB ALA 116 4.71 11 0.11 0.28 ++* ++ + +++ + + # peak 3839 # SUP 2.25 Upper HN SER 111 - QB GLU- 114 3.72 19 0.22 0.61 ++++++++++*++++++++ # peak 3857 # SUP 5.03 Upper HN GLY 110 - HG3 GLU- 114 4.91 18 0.21 0.36 ++++++++++ +++++*++ # peak 3866 # SUP 4.30 HN GLU- 113 - HG3 GLU- 114 # SUP 7.71 Upper HA GLU- 114 - HN ALA 116 3.77 20 0.21 0.28 ++++++++++++*+++++++ # peak 3874 # SUP 6.18 Upper HN GLU- 113 - HA GLU- 114 4.58 20 0.50 0.65 +++++*++++++++++++++ # peak 3875 # SUP 6.56 Upper HE22 GLN 107 - QD2 LEU 118 4.83 10 0.19 0.41 *+++ + + ++ ++ # peak 3914 # SUP 3.80 Upper HN VAL 104 - QD1 LEU 118 4.26 9 0.07 0.17 + + +*++++ + # peak 3922 # SUP 2.71 HN ALA 115 - QD1 LEU 118 # SUP 3.50 QD1 LEU 118 - HN GLY 121 # SUP 3.23 Upper HD2 PRO 109 - QD2 LEU 118 4.54 17 0.27 0.45 ++++++++++++++ +*+ # peak 3939 # SUP 3.73 Upper QD1 LEU 96 - HA VAL 119 5.18 20 0.27 0.39 ++++++++++++*+++++++ # peak 3947 # SUP 3.60 Upper HG LEU 96 - QG1 VAL 119 3.58 8 0.08 0.45 ++ ++ ++ * + # peak 3952 # SUP 3.46 QG1 VAL 119 - HB2 LEU 122 # SUP 3.65 HG2 ARG+ 103 - QG1 VAL 119 # SUP 0.24 Upper HG LEU 96 - QG2 VAL 119 5.01 6 0.06 0.21 + * ++ ++ # peak 3956 # SUP 3.48 QG2 VAL 119 - HB2 LEU 122 # SUP 3.89 Upper HB VAL 119 - HN ASP- 120 3.95 7 0.07 0.20 + * + + ++ + # peak 3968 # SUP 6.08 Upper QD2 LEU 96 - HB3 GLN 101 5.50 17 0.16 0.34 +++++++++++ ++++ +* # peak 4064 # SUP 9.41 Upper HB2 LEU 96 - HG3 GLN 101 4.62 9 0.07 0.24 ++ + + +*+ + + # peak 4090 # SUP 7.96 Upper HG3 GLN 101 - QB ALA 102 5.08 8 0.08 0.22 ++ + + ++* + # peak 4091 # SUP 5.99 Upper HA ALA 102 - QG GLN 105 3.94 7 0.07 0.21 + + + *++ + # peak 4095 # SUP 5.77 HA PRO 98 - HG2 GLN 101 # SUP 4.55 HG2 GLN 101 - HA ALA 102 # SUP 4.87 Upper HN LEU 96 - HG3 GLN 101 5.49 20 0.20 0.26 *+++++++++++++++++++ # peak 4101 # SUP 7.21 Upper HG3 GLN 101 - HN ARG+ 103 5.27 9 0.07 0.15 + + + + + +* ++ # peak 4102 # SUP 6.27 HN ILE 100 - HG3 GLN 101 # SUP 7.43 Upper HN GLN 101 - HG3 GLN 101 4.26 20 0.23 0.25 +++++++*++++++++++++ # peak 4105 # SUP 10.00 Upper HN GLN 101 - HG2 GLN 101 3.98 15 0.18 0.26 + ++* ++ +++ ++++++ # peak 4109 # SUP 10.00 Upper QE TYR 52 - HA THR 56 4.72 13 0.13 0.24 + ++++ ++++ +* ++ # peak 47 # SUP 5.26 QE TYR 52 - HB THR 56 # SUP 5.78 QE TYR 52 - HA ALA 55 # SUP 3.28 Upper HN ARG+ 44 - HD1 TRP 72 5.22 12 0.15 0.41 ++ ++ + + *++ +++ # peak 54 # SUP 3.61 Upper QE TYR 52 - HN ILE 100 5.23 13 0.16 0.35 + +++++++ + +++ * # peak 56 # SUP 2.10 Upper QD PHE 50 - HN GLN 64 5.50 6 0.06 0.28 + *++ + + # peak 80 # SUP 3.32 QD PHE 50 - HE1 HIS 51 # SUP 2.63 QD PHE 50 - HN LEU 62 # SUP 2.00 Upper QD PHE 47 - HN ARG+ 70 4.92 17 0.38 0.85 ++ +++*+ + +++++++++ # peak 97 # SUP 3.30 Upper HZ2 TRP 72 - HA LEU 87 5.50 18 0.18 0.27 +++++*++++++++ ++++ # peak 121 # SUP 4.34 Upper HN ARG+ 70 - HE3 TRP 72 5.50 7 0.08 0.21 + ++ + * ++ # peak 136 # SUP 2.30 Upper QE PHE 92 - QB ALA 95 5.33 14 0.16 0.32 +++++++ + ++ ++* + # peak 160 # SUP 4.73 Upper HB3 CYS 69 - HZ2 TRP 72 4.93 19 0.25 0.48 *+++++++++++++++ +++ # peak 188 # SUP 1.13 HZ2 TRP 72 - QB GLU- 90 # SUP 0.75 Upper HB3 TRP 72 - HZ3 TRP 72 5.20 20 0.33 0.44 ++++++++++*+++++++++ # peak 214 # SUP 5.87 Upper QB ALA 43 - HD1 TRP 72 4.01 20 0.30 0.48 ++++++++++++++*+++++ # peak 223 # SUP 6.16 HD1 TRP 72 - HB3 LEU 73 # SUP 7.75 Upper QE TYR 52 - QB ALA 55 5.41 20 0.30 0.42 ++++++++++++++++*+++ # peak 235 # SUP 4.98 Upper QD TYR 52 - QG2 VAL 119 4.76 13 0.12 0.33 +++ *+ + + ++ +++ + # peak 250 # SUP 0.75 Upper QD PHE 50 - HB2 GLN 64 5.18 7 0.06 0.27 +* + + + + + # peak 275 # SUP 4.01 Upper HZ PHE 47 - QG1 VAL 88 4.75 8 0.12 0.48 ++ + + ++ + * # peak 293 # SUP 6.28 Angle PSI THR 56 345.00 15.00 15 5.79 8.27 + ++ ++++*++ +++ + + Angle PHI GLN 64 282.00 302.00 6 4.35 9.48 ++ * + + + Angle PSI LEU 68 308.00 328.00 12 5.46 10.55 + + *++ + + ++ +++ Angle PHI ARG+ 70 287.00 307.00 18 6.47 8.37 ++++++*++++ +++++++ Angle PSI GLN 71 313.00 343.00 6 4.07 6.41 + +++ * + Angle PSI LYS+ 80 312.00 332.00 14 5.98 13.72 ++ +++++ + +++++ * Angle PHI GLN 82 284.00 304.00 16 6.74 12.88 ++ ++++*+ ++++ ++ ++ Angle PSI GLN 82 312.00 332.00 9 4.27 10.97 +++* + + + + + Angle PHI MET 83 285.00 305.00 20 13.55 21.04 ++++++++++++++*+++++ Angle PHI LEU 84 287.00 307.00 8 4.33 12.72 *+ + + + + + + Angle PSI LEU 84 308.00 328.00 16 6.49 11.82 +++++ + *++++++ + ++ Angle PHI GLU- 85 285.00 305.00 14 6.29 11.08 ++ ++*+++++++ ++ Angle PSI GLU- 85 306.00 326.00 14 7.01 13.08 ++ +++*++ +++++ + Angle PHI LEU 87 283.00 303.00 20 13.60 17.27 ++++++++++++++++++*+ Angle PHI VAL 88 282.00 302.00 20 14.56 19.83 ++++++++++++++++*+++ Angle PSI PHE 92 305.00 325.00 14 6.65 9.93 ++++++ ++++++ * + Angle PSI PRO 97 132.20 154.90 20 17.47 20.26 ++++++++++*+++++++++ Angle PSI PRO 98 314.00 332.00 16 6.43 9.59 + +++++++++++ +++ * Angle PHI GLU- 99 284.00 304.00 20 7.77 8.74 +++++++++++++++++++* Angle PHI ILE 100 287.00 307.00 18 9.98 14.27 +*++++++++ +++++++ + Angle PHI GLY 110 58.00 92.00 17 6.44 10.34 ++ ++++++ +*++++++ + 215 violated distance constraints. 21 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.35 +/- 0.09 A (0.21..0.56 A) Average heavy atom RMSD to mean : 0.79 +/- 0.08 A (0.68..0.96 A)