Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 20.72 177 45.4 0.98 17 21.4 0.38 17 245.3 17.20 2 20.92 164 44.0 0.88 19 23.3 0.40 15 236.0 16.12 3 20.95 168 44.7 0.92 24 21.9 0.43 14 222.2 17.57 4 22.09 162 44.3 1.01 21 21.9 0.44 18 256.9 17.76 5 22.15 161 45.5 1.00 17 22.2 0.46 19 261.7 18.24 6 22.26 173 45.4 1.03 16 22.6 0.40 22 277.3 16.90 7 22.48 166 45.6 0.95 16 21.8 0.43 19 270.2 18.84 8 22.53 166 44.4 0.92 23 23.9 0.43 19 259.3 18.96 9 22.56 155 43.7 0.87 21 24.0 0.46 18 283.7 17.34 10 22.65 160 45.2 1.01 26 22.8 0.40 17 255.8 18.37 11 22.71 169 46.9 0.84 21 24.1 0.44 14 238.7 17.33 12 22.81 173 47.3 0.90 19 23.1 0.37 17 247.7 18.67 13 22.87 173 49.0 0.84 18 24.0 0.41 16 229.5 16.68 14 23.03 170 46.1 0.83 20 24.7 0.36 16 268.2 18.76 15 23.08 169 46.8 1.12 22 21.6 0.43 17 242.5 18.22 16 23.13 164 44.1 1.13 20 23.2 0.43 24 314.1 17.25 17 23.42 170 47.5 0.93 17 21.9 0.42 18 253.2 19.73 18 23.45 176 48.4 1.02 17 23.8 0.41 20 263.2 17.15 19 23.50 178 48.6 0.97 22 24.0 0.42 18 260.0 17.16 20 23.52 174 47.5 0.95 20 22.9 0.45 21 253.1 18.73 Ave 22.54 168 46.0 0.95 20 23.0 0.42 18 256.9 17.85 +/- 0.82 6 1.6 0.08 3 1.0 0.03 2 20.0 0.90 Min 20.72 155 43.7 0.83 16 21.4 0.36 14 222.2 16.12 Max 23.52 178 49.0 1.13 26 24.7 0.46 24 314.1 19.73 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 3.94 6 0.06 0.16 + + ++ *+ # peak 178 # SUP 5.09 Upper HN ILE 100 - QG2 ILE 100 3.50 20 0.21 0.23 *+++++++++++++++++++ # peak 232 # SUP 8.99 Upper HE1 TRP 72 - HB3 LEU 73 5.33 16 0.12 0.18 + ++++++ ++ +++* +++ # peak 259 # SUP 6.64 Upper HD2 ARG+ 70 - HN GLN 71 5.33 19 0.21 0.32 ++++++++++*+++++ +++ # peak 274 # SUP 7.17 Upper QD2 LEU 96 - HN ILE 100 5.50 10 0.09 0.24 +++ ++ + + ++* # peak 284 # SUP 10.00 Upper HN ARG+ 74 - HD2 PRO 75 4.18 14 0.18 0.42 +++ + + +++++ * +++ # peak 313 # SUP 4.35 Upper HN LEU 87 - HA VAL 88 4.68 20 0.18 0.22 ++++++++++*+++++++++ # peak 376 # SUP 6.02 Upper HA GLN 82 - HN GLU- 85 4.44 17 0.16 0.34 ++*+++++++ +++++++ # peak 385 # SUP 3.22 Upper HA GLN 64 - HE22 GLN 64 5.50 13 0.15 0.55 ++ ++++++ *++ + + # peak 394 # SUP 6.19 Upper QE PHE 47 - HN GLU- 90 5.48 7 0.06 0.21 ++ + ++ * + # peak 402 # SUP 1.67 Upper HN PHE 92 - HA LEU 93 5.14 20 0.27 0.33 +*++++++++++++++++++ # peak 428 # SUP 5.79 Upper HN SER 111 - HN GLU- 114 4.66 7 0.09 0.26 + ++*+ + + # peak 563 # SUP 6.22 Upper HA GLU- 113 - HN ALA 117 5.05 7 0.08 0.24 + ++ *++ + # peak 575 # SUP 2.98 Upper QB ALA 102 - HN VAL 104 4.49 20 0.45 0.49 +++++++++++*++++++++ # peak 727 # SUP 6.32 Upper HB THR 56 - HN GLY 57 3.61 6 0.08 0.41 + +++ *+ # peak 819 # SUP 3.87 Upper HE21 GLN 59 - QB ALA 63 5.24 20 0.33 0.43 ++*+++++++++++++++++ # peak 849 # SUP 1.55 Upper HE21 GLN 59 - QB ALA 116 4.40 6 0.04 0.18 + + * + ++ # peak 850 # SUP 5.33 Upper HE22 GLN 59 - QB ALA 116 4.53 20 0.30 0.45 +++++*++++++++++++++ # peak 856 # SUP 5.32 Upper HN GLU- 60 - HG3 GLU- 60 4.18 11 0.11 0.20 ++ + *+++ ++ + + # peak 860 # SUP 7.30 Upper QB GLN 59 - HN LEU 62 4.78 12 0.13 0.24 + ++ ++++++ * ++ # peak 881 # SUP 7.50 Upper HN LEU 62 - HG LEU 62 3.75 13 0.12 0.19 +++ ++++ +*++ ++ # peak 884 # SUP 7.47 Upper HB2 GLU- 60 - HN ALA 63 4.83 18 0.27 0.35 +++++ +++++ ++++*+++ # peak 897 # SUP 3.21 Upper HB2 LYS+ 80 - HN GLU- 81 3.70 9 0.08 0.20 ++ +++++ *+ # peak 1049 # SUP 9.59 Upper HB3 LYS+ 80 - HN GLN 82 5.50 10 0.14 0.38 +++ ++*+ + ++ # peak 1060 # SUP 4.95 Upper QD1 LEU 73 - HN MET 83 5.47 9 0.10 0.26 + ++ + ++ + * + # peak 1073 # SUP 9.38 Upper HB3 LEU 73 - HN MET 83 5.22 18 0.23 0.43 ++++++ ++++*+ ++++++ # peak 1076 # SUP 7.59 Upper HG3 GLU- 81 - HN GLU- 85 3.83 20 0.21 0.47 +++++++++++++++++++* # peak 1083 # SUP 2.16 Upper HN GLU- 85 - QD2 LEU 86 5.25 9 0.18 0.44 +* ++++ +++ # peak 1090 # SUP 6.60 Upper HB2 MET 83 - HN LEU 86 4.76 19 0.25 0.41 ++++++++*++++++ ++++ # peak 1093 # SUP 3.93 Upper HN GLU- 90 - QD1 LEU 93 5.15 9 0.10 0.28 + *+++ + ++ + # peak 1148 # SUP 2.12 Upper QD2 LEU 65 - HN GLN 91 5.50 6 0.09 0.45 ++++ * + # peak 1153 # SUP 5.42 Upper QG1 VAL 88 - HN GLN 91 4.72 6 0.07 0.18 + * +++ + # peak 1159 # SUP 4.31 Upper QG2 VAL 88 - HN GLN 91 4.68 20 0.34 0.47 +++++++++++*++++++++ # peak 1160 # SUP 2.25 Upper HN GLY 94 - HG2 GLN 101 5.50 10 0.09 0.17 *+ +++ ++ +++ # peak 1174 # SUP 2.96 Upper HN ARG+ 108 - HG LEU 118 4.80 20 0.28 0.41 +++++*++++++++++++++ # peak 1248 # SUP 1.22 Upper HB3 PRO 109 - HN ALA 115 4.14 20 0.26 0.39 +++++++++++++++++++* # peak 1283 # SUP 3.71 Upper QD2 LEU 118 - HN VAL 119 3.90 20 0.19 0.28 ++++*+++++++++++++++ # peak 1313 # SUP 6.06 Upper HA THR 56 - HB THR 56 2.76 9 0.11 0.19 + ++ + * ++ + + # peak 112 # SUP 3.31 Upper HA GLU- 67 - HG2 GLU- 67 3.53 12 0.11 0.17 + ++++ ++ ++* + + # peak 190 # SUP 4.92 Upper HA GLU- 85 - HG3 GLU- 85 3.48 14 0.13 0.19 *++ ++++++ + ++++ # peak 325 # SUP 3.37 Upper HA GLU- 85 - HG2 GLU- 85 3.50 20 0.17 0.22 ++++++++++++++++++*+ # peak 326 # SUP 3.53 Upper HA LEU 87 - HG LEU 87 3.74 20 0.33 0.43 +++++++++++++++*++++ # peak 347 # SUP 6.62 Upper HA LEU 89 - QD1 LEU 89 3.67 15 0.14 0.24 + ++++++++ + * ++++ # peak 364 # SUP 5.27 Upper HA GLU- 114 - HG3 GLU- 114 3.44 7 0.07 0.24 + + + + +*+ # peak 502 # SUP 4.95 Upper HA GLU- 114 - HG2 GLU- 114 3.55 17 0.32 0.47 +++++++*++ + +++++ + # peak 504 # SUP 4.67 Upper HA LEU 122 - HG LEU 122 3.39 20 0.25 0.29 ++++*+++++++++++++++ # peak 563 # SUP 6.73 Upper HA LYS+ 80 - HG3 LYS+ 80 3.99 8 0.09 0.23 ++ *+++ ++ # peak 730 # SUP 8.00 Upper HA LEU 122 - QD1 LEU 122 3.68 20 0.33 0.40 ++++*+++++++++++++++ # peak 933 # SUP 5.76 Upper HA GLN 64 - HG3 GLN 64 3.84 9 0.09 0.22 ++ + ++ + *+ + # peak 1339 # SUP 7.00 Upper QB ALA 117 - HB2 ASP- 120 4.69 12 0.12 0.24 * + ++ +++++++ + # peak 1490 # SUP 4.00 Upper HB2 GLU- 60 - QB ALA 61 3.81 20 0.32 0.41 ++++++++*+++++++++++ # peak 1607 # SUP 4.93 Upper HG3 GLN 59 - QB ALA 116 3.82 6 0.10 0.38 + + + + +* # peak 1622 # SUP 5.40 Upper QE MET 83 - QD1 LEU 84 2.74 13 0.12 0.28 ++*++ ++++++ + + # peak 1636 # SUP 5.90 Upper HA LYS+ 80 - QE MET 83 3.19 6 0.06 0.23 +++ * + + # peak 1639 # SUP 6.99 Upper HA MET 83 - QE MET 83 3.79 15 0.19 0.48 ++++ ++++++ ++ +*+ # peak 1640 # SUP 5.64 Upper HN GLU- 81 - QE MET 83 5.00 19 0.25 0.44 ++++++++*+++++++ +++ # peak 1649 # SUP 5.51 Upper QB ALA 116 - HN VAL 119 4.12 20 0.35 0.43 +++++++++*++++++++++ # peak 1660 # SUP 0.75 Upper QE TYR 52 - QB ALA 61 3.59 18 0.32 0.52 +++*++++++++++ ++ ++ # peak 1664 # SUP 4.16 Upper QG2 ILE 100 - HE21 GLN 101 5.41 18 0.23 0.36 ++++++++++++*+++ ++ # peak 1675 # SUP 5.46 Upper QB ALA 63 - HN LEU 65 4.26 18 0.18 0.36 ++++++++++++++* +++ # peak 1698 # SUP 5.97 Upper QG GLU- 53 - QB ALA 55 3.74 12 0.15 0.26 + ++ + + ++ +*+++ # peak 1710 # SUP 5.41 Upper HA1 GLY 94 - QB ALA 95 4.64 20 0.21 0.29 +++*++++++++++++++++ # peak 1715 # SUP 4.12 Upper HA PHE 50 - QB ALA 95 4.82 18 0.22 0.33 ++++++ ++ ++++++++*+ # peak 1717 # SUP 5.82 Upper QB GLU- 76 - QG2 VAL 77 3.84 10 0.07 0.14 + * ++ + ++ ++ + # peak 1731 # SUP 5.00 Upper HD2 PRO 75 - QG2 VAL 77 5.25 18 0.16 0.23 +++ ++++++++++*++++ # peak 1735 # SUP 5.60 Upper QD2 LEU 96 - HB2 GLN 101 4.44 10 0.08 0.18 +++ ++ + + ++* # peak 1747 # SUP 10.00 Upper HG2 PRO 58 - QG2 VAL 119 3.09 8 0.06 0.17 ++ + + + +* + # peak 1755 # SUP 7.90 Upper QD2 LEU 73 - HA LEU 86 5.50 7 0.09 0.21 +* + + +++ # peak 1785 # SUP 5.37 Upper HN GLN 101 - QB ALA 102 4.27 20 0.17 0.26 ++++*+++++++++++++++ # peak 1793 # SUP 4.81 Upper HA GLN 59 - HB3 LEU 62 4.75 18 0.17 0.24 ++++*+ +++++ +++++++ # peak 1873 # SUP 3.96 Upper HB3 PHE 50 - QB ALA 95 5.10 8 0.08 0.21 + + + *+ +++ # peak 2008 # SUP 5.21 Upper HA GLU- 99 - HN GLN 101 4.77 20 0.32 0.36 ++*+++++++++++++++++ # peak 2032 # SUP 5.61 Upper HB2 HIS 51 - QG GLU- 53 4.85 20 0.25 0.38 +++++++++++*++++++++ # peak 2048 # SUP 2.89 Upper QG GLU- 53 - HA GLU- 54 5.11 20 0.44 0.49 +++++++++++++*++++++ # peak 2085 # SUP 6.61 Upper HB THR 56 - HG2 GLU- 60 4.49 8 0.08 0.19 + + +* ++ ++ # peak 2104 # SUP 2.00 Upper HB THR 56 - HG3 GLU- 60 4.62 12 0.19 0.84 +++++ ++* + +++ # peak 2105 # SUP 2.96 Upper QD TYR 52 - HD3 PRO 58 5.05 20 0.29 0.47 ++++++++++++++++++*+ # peak 2161 # SUP 2.00 Upper HA GLN 59 - HG2 GLN 59 3.79 6 0.13 0.43 + * + + ++ # peak 2204 # SUP 5.98 Upper HA GLN 59 - HN ALA 63 4.79 6 0.08 0.33 + + * + ++ # peak 2216 # SUP 6.10 Upper HG2 GLN 59 - HN GLU- 60 4.58 14 0.23 0.41 ++ +*++++ +++++ + # peak 2224 # SUP 6.63 Upper HA GLU- 60 - HG2 GLU- 60 3.60 19 0.20 0.29 +++++++++++* +++++++ # peak 2227 # SUP 4.81 Upper HB3 GLU- 60 - QB ALA 63 3.88 9 0.11 0.26 + +* ++ + + ++ # peak 2234 # SUP 4.30 Upper HN GLU- 60 - HG2 GLU- 60 4.23 18 0.32 0.38 +++++ +++++ +++++++* # peak 2245 # SUP 6.22 Upper HB3 GLU- 60 - HN ALA 61 3.81 20 0.22 0.25 ++*+++++++++++++++++ # peak 2252 # SUP 5.40 Upper HN GLU- 60 - HA ALA 61 4.83 20 0.33 0.45 ++++++++++++*+++++++ # peak 2256 # SUP 4.80 Upper HG LEU 62 - HN ALA 63 5.22 17 0.17 0.24 +++++++++*++++ + ++ # peak 2299 # SUP 7.16 Upper QD2 LEU 62 - HN ALA 116 4.60 20 0.29 0.39 ++*+++++++++++++++++ # peak 2314 # SUP 5.81 Upper HA ALA 61 - HB2 GLN 64 4.46 15 0.17 0.38 ++ ++++++++ + ++ +* # peak 2330 # SUP 3.94 Upper HA LEU 62 - QD2 LEU 65 4.38 11 0.13 0.35 +++ ++ +*++ + + # peak 2369 # SUP 7.70 Upper QD2 LEU 62 - QD2 LEU 65 4.05 13 0.12 0.31 +++ ++ +*++++++ # peak 2374 # SUP 8.68 Upper HN GLN 64 - HB3 LEU 65 5.50 12 0.16 0.34 +++ + ++ ++++ *+ # peak 2390 # SUP 8.57 Upper HN GLN 64 - HG LEU 65 5.50 6 0.21 0.75 ++++ * + # peak 2392 # SUP 7.97 Upper QD PHE 47 - QD1 LEU 65 4.45 15 0.19 0.34 +++ ++++ ++*++ + ++ # peak 2398 # SUP 4.63 Upper QD2 LEU 65 - QD PHE 92 4.41 12 0.13 0.29 + + ++ +++*++++ # peak 2402 # SUP 5.49 Upper QB GLU- 67 - QD1 LEU 68 4.59 10 0.13 0.35 ++ + ++ +++*+ # peak 2464 # SUP 5.82 Upper HG2 GLU- 67 - HE22 GLN 71 4.74 13 0.10 0.18 ++ +++ *+++++ + + # peak 2471 # SUP 3.99 Upper HN LEU 65 - HG2 GLU- 67 5.50 19 0.18 0.27 +++++*+++++++++++++ # peak 2478 # SUP 0.98 Upper QB ALA 43 - QD2 LEU 68 3.60 13 0.11 0.25 + + ++ ++ *+ ++++ + # peak 2504 # SUP 1.75 Upper QD2 LEU 68 - HG2 GLN 71 4.63 13 0.11 0.29 + + ++ +++ +++*++ # peak 2507 # SUP 5.91 Upper HN PHE 50 - QD1 LEU 68 4.72 13 0.14 0.25 ++++++ ++ + + ++* # peak 2509 # SUP 2.07 Upper HN GLN 64 - QD1 LEU 68 5.50 6 0.05 0.19 +* ++ + + # peak 2513 # SUP 2.45 Upper QD1 LEU 68 - HN CYS 69 4.31 20 0.27 0.47 +++++++*++++++++++++ # peak 2515 # SUP 7.02 Upper HN LEU 68 - HG LEU 68 4.29 8 0.12 0.31 ++ + *+ + ++ # peak 2528 # SUP 7.46 Upper HN LEU 68 - QD2 LEU 68 4.10 12 0.12 0.25 + +++ +++++ *++ # peak 2534 # SUP 10.00 Upper QD2 LEU 68 - HN CYS 69 4.08 15 0.21 0.37 +++++ +++++++*+ + # peak 2535 # SUP 7.21 Upper HA CYS 69 - HB3 LEU 73 5.21 17 0.17 0.33 + ++ +++*+ +++++++++ # peak 2556 # SUP 7.28 Upper HG3 ARG+ 70 - QD1 LEU 84 4.15 9 0.08 0.22 *++ + + + + ++ # peak 2572 # SUP 4.71 Upper HD2 ARG+ 70 - HD2 PRO 75 4.89 19 0.24 0.40 +++++++++++*++++ +++ # peak 2592 # SUP 3.79 Upper HN ARG+ 66 - HD2 ARG+ 70 5.50 8 0.10 0.49 ++ ++ + *++ # peak 2600 # SUP 0.99 Upper HD2 ARG+ 70 - HN ARG+ 74 5.50 9 0.11 0.44 + +++ + + + * + # peak 2606 # SUP 4.75 Upper HG2 GLN 71 - QG ARG+ 74 4.81 14 0.20 0.58 ++++++ +++++ ++ * # peak 2614 # SUP 1.69 Upper HG3 GLN 71 - QG ARG+ 74 4.45 10 0.10 0.33 ++ + + + ++ +*+ # peak 2616 # SUP 1.65 Upper HG3 GLN 71 - HN TRP 72 4.75 15 0.22 0.44 +++++++*+ +++ ++ + # peak 2626 # SUP 6.13 Upper HB3 ARG+ 74 - HD3 PRO 75 3.97 16 0.21 0.46 + +*+++++ ++++++++ # peak 2677 # SUP 7.10 Upper QD PHE 47 - QG1 VAL 88 5.06 20 0.35 0.47 +++++++++*++++++++++ # peak 2761 # SUP 2.96 Upper QG2 VAL 77 - HN SER 79 5.50 6 0.09 0.15 + *++ + + # peak 2766 # SUP 6.57 Upper HB VAL 77 - HB3 ARG+ 78 4.69 18 0.13 0.18 + +++++++++++*+++ ++ # peak 2776 # SUP 7.62 Upper HD3 ARG+ 78 - QD1 LEU 86 4.70 20 0.24 0.43 ++++++++++++++++++*+ # peak 2801 # SUP 0.75 Upper QD LYS+ 80 - QD1 LEU 84 4.86 12 0.27 0.69 +++ + *+ ++++ + + # peak 2853 # SUP 3.00 Upper HB2 LYS+ 80 - HE2 LYS+ 80 4.49 6 0.04 0.14 ++ ++ *+ # peak 2868 # SUP 8.26 Upper HB2 GLU- 81 - HN GLN 82 3.87 18 0.28 0.44 ++++ ++++++++ +*++++ # peak 2922 # SUP 6.64 Upper QD2 LEU 73 - QE MET 83 3.98 6 0.07 0.18 + + * + + + # peak 2937 # SUP 9.87 Upper HA MET 83 - QD2 LEU 86 4.34 7 0.07 0.20 +* +++ + + # peak 2975 # SUP 2.13 Upper HG3 MET 83 - HN LEU 84 4.92 14 0.15 0.32 ++ +++++++ *+++ + # peak 2980 # SUP 7.21 Upper QD1 LEU 73 - HG LEU 84 4.14 13 0.16 0.56 + ++++ + *++++++ # peak 2993 # SUP 4.16 Upper QB LEU 84 - QD1 LEU 84 2.48 11 0.09 0.17 ++ + +++ + +*+ + # peak 2994 # SUP 6.85 Upper HB2 MET 83 - QB LEU 84 4.94 12 0.16 0.38 + + +++ + *+++ ++ # peak 3000 # SUP 6.23 Upper HG2 MET 83 - QD1 LEU 84 4.09 20 0.49 0.59 ++++++++*+++++++++++ # peak 3002 # SUP 7.74 Upper HD2 PRO 75 - QD1 LEU 84 3.82 20 0.57 0.72 +++++++*++++++++++++ # peak 3006 # SUP 2.99 Upper QB LEU 84 - HN LEU 86 4.12 19 0.16 0.20 +*++++++++++++++++ + # peak 3009 # SUP 6.50 Upper QB LEU 84 - HN LEU 87 4.61 20 0.27 0.36 ++++++++++*+++++++++ # peak 3011 # SUP 6.30 Upper QD2 LEU 73 - HG LEU 86 4.69 15 0.21 0.44 + +++++ *+++ + ++++ # peak 3066 # SUP 5.19 Upper QD2 LEU 73 - QD1 LEU 86 3.17 6 0.06 0.21 * ++ + + + # peak 3068 # SUP 7.45 Upper HH2 TRP 72 - HB3 LEU 86 5.10 10 0.09 0.17 + + +++ +*++ + # peak 3072 # SUP 4.24 Upper HN LEU 86 - HG LEU 86 3.74 10 0.32 0.78 +++ +++ ++*+ # peak 3075 # SUP 7.73 Upper HG LEU 86 - HN LEU 87 4.75 7 0.09 0.21 * + + + ++ + # peak 3076 # SUP 8.43 Upper HZ2 TRP 72 - QD1 LEU 86 4.94 19 0.19 0.31 +++++*+++++++++ ++++ # peak 3081 # SUP 3.52 Upper QB LEU 84 - QD1 LEU 87 3.32 15 0.17 0.31 * ++++++ ++++ + ++ + # peak 3117 # SUP 6.08 Upper HA LEU 84 - HB2 LEU 87 4.69 8 0.09 0.32 ++ + * + ++ + # peak 3131 # SUP 4.38 Upper QB LEU 84 - HA VAL 88 4.71 20 0.26 0.46 ++++++++++*+++++++++ # peak 3138 # SUP 3.18 Upper QB ARG+ 66 - HA VAL 88 4.97 16 0.18 0.27 *++++++++ +++ + +++ # peak 3139 # SUP 2.97 Upper QG2 VAL 88 - HG2 PRO 112 3.77 9 0.09 0.20 + ++++ + * ++ # peak 3149 # SUP 4.11 Upper HA LEU 89 - QD2 LEU 93 3.99 7 0.06 0.17 + + +++* + # peak 3278 # SUP 3.57 Upper HN LEU 93 - HG LEU 93 3.96 8 0.08 0.27 * + +++++ + # peak 3285 # SUP 9.20 Upper HG LEU 93 - HN GLY 94 5.00 8 0.13 0.48 + + +*+++ + # peak 3286 # SUP 7.35 Upper QD2 LEU 93 - HA LEU 96 4.79 20 0.48 0.61 ++++++++++*+++++++++ # peak 3288 # SUP 0.92 Upper HA2 GLY 94 - HE22 GLN 101 4.80 12 0.11 0.25 + +++ + ++ +*+++ # peak 3302 # SUP 2.25 Upper HA1 GLY 94 - HB2 LEU 96 5.01 8 0.06 0.17 + + + ++ + +* # peak 3340 # SUP 0.45 Upper HN LEU 96 - HG LEU 96 4.08 11 0.24 0.47 +++ ++ ++ + +*+ # peak 3360 # SUP 7.50 Upper HG2 PRO 97 - QG2 ILE 100 3.78 7 0.14 0.46 + ++ ++ + * # peak 3385 # SUP 5.89 Upper HB2 PRO 97 - HG13 ILE 100 5.04 15 0.16 0.25 ++++ *+ ++ + ++++++ # peak 3395 # SUP 4.58 Upper HB ILE 100 - HB2 GLN 101 4.14 20 0.16 0.27 ++++++++++++++++*+++ # peak 3456 # SUP 6.79 Upper QD1 LEU 96 - HG12 ILE 100 4.92 19 0.29 0.41 ++++++++++*+++++ +++ # peak 3468 # SUP 10.00 Upper QD2 LEU 96 - HG13 ILE 100 5.50 11 0.14 0.32 +++ ++ ++ + +*+ # peak 3471 # SUP 9.63 Upper HN LEU 96 - HA GLN 101 5.16 20 0.20 0.29 +++++++++*++++++++++ # peak 3521 # SUP 6.98 Upper HN ILE 100 - HB2 GLN 101 4.33 20 0.20 0.35 ++++++++++++++++*+++ # peak 3532 # SUP 6.24 Upper HA ILE 100 - HG3 ARG+ 103 4.46 6 0.07 0.26 + ++ + + * # peak 3549 # SUP 3.18 Upper HN ARG+ 103 - HG3 ARG+ 103 4.08 6 0.05 0.25 + + + + + * # peak 3562 # SUP 6.99 Upper HA ARG+ 103 - QQG VAL 104 4.55 16 0.13 0.28 + *++ ++ ++++++++ ++ # peak 3578 # SUP 6.71 Upper QQG VAL 104 - HB2 ARG+ 108 4.22 15 0.14 0.26 +++ ++++ + +++ ++*+ # peak 3646 # SUP 4.41 Upper HB3 PRO 109 - QD1 LEU 118 3.87 17 0.16 0.26 ++++*+++++ +++++++ # peak 3685 # SUP 5.95 Upper HB2 PRO 109 - QD2 LEU 118 3.11 14 0.14 0.26 +*+++ + ++ +++++ + # peak 3689 # SUP 2.96 Upper HB2 LEU 89 - HA PRO 112 5.16 17 0.24 0.48 + +++++++++ + +*++++ # peak 3741 # SUP 2.31 Upper QD1 LEU 62 - HG3 PRO 112 4.86 12 0.12 0.22 * ++++ + + + + + ++ # peak 3748 # SUP 7.00 Upper QD1 LEU 62 - HB3 PRO 112 4.46 16 0.13 0.22 ++++*+++++ +++ + ++ # peak 3791 # SUP 7.00 Upper HG2 GLU- 113 - HN GLU- 114 4.62 20 0.40 0.56 +++++++++++++*++++++ # peak 3817 # SUP 7.18 Upper HG3 GLU- 113 - HN GLU- 114 4.69 16 0.21 0.40 ++++++ +++++++ +* + # peak 3819 # SUP 7.18 Upper HG3 GLU- 113 - QB ALA 116 4.80 8 0.08 0.27 ++ + + + *+ + # peak 3839 # SUP 2.25 Upper QB ALA 63 - HG2 GLU- 113 5.14 11 0.11 0.21 +++* +++ + ++ + # peak 3841 # SUP 1.77 Upper HN SER 111 - QB GLU- 114 3.79 17 0.27 0.58 ++ ++++++ *+++++ +++ # peak 3857 # SUP 5.03 Upper HN GLU- 113 - QB GLU- 114 4.35 7 0.07 0.24 + + + + *++ # peak 3861 # SUP 6.34 Upper HN GLY 110 - HG3 GLU- 114 5.00 16 0.31 0.54 ++++++ ++++* +++++ # peak 3866 # SUP 4.29 Upper HA PRO 109 - HG2 GLU- 114 4.96 6 0.06 0.21 + + + +*+ # peak 3867 # SUP 2.00 Upper HA GLU- 114 - HN ALA 116 3.84 8 0.09 0.15 ++* +++++ # peak 3874 # SUP 5.71 Upper HN GLU- 113 - HA GLU- 114 4.67 20 0.49 0.58 ++++++++++++++*+++++ # peak 3875 # SUP 6.93 Upper HG2 GLU- 114 - QD2 LEU 118 4.08 8 0.09 0.24 + + * + + +++ # peak 3879 # SUP 4.77 Upper HB2 LEU 118 - HN GLY 121 5.04 20 0.30 0.37 +++++++++++++++++*++ # peak 3907 # SUP 1.65 Upper HN VAL 104 - HB3 LEU 118 5.04 13 0.12 0.23 + +++ +++++ + + +* # peak 3909 # SUP 2.46 Upper HN ALA 115 - QD2 LEU 118 4.32 19 0.14 0.21 +++ +++++++++++++*++ # peak 3917 # SUP 6.45 Upper HN ALA 115 - QD1 LEU 118 4.34 20 0.34 0.59 ++++++++*+++++++++++ # peak 3922 # SUP 2.96 Upper QG GLN 107 - QD2 LEU 118 3.95 7 0.07 0.30 * + + ++ + + # peak 3934 # SUP 3.87 Upper HD2 PRO 109 - QD2 LEU 118 4.63 7 0.10 0.20 + ++ +* ++ # peak 3939 # SUP 3.18 Upper QD1 LEU 96 - HA VAL 119 5.27 12 0.13 0.22 +++ + ++*+ ++++ # peak 3947 # SUP 3.76 Upper QG2 VAL 119 - HG LEU 122 4.07 7 0.09 0.36 * + + + +++ # peak 3955 # SUP 3.05 Upper HB VAL 119 - HN ASP- 120 4.02 8 0.08 0.21 + * + + ++ + + # peak 3968 # SUP 6.08 Upper HB2 LEU 122 - QD2 LEU 122 3.00 20 0.15 0.19 ++++*+++++++++++++++ # peak 4012 # SUP 7.09 Upper HB2 LEU 96 - HG3 GLN 101 4.70 11 0.08 0.18 +++ ++ ++ + +*+ # peak 4090 # SUP 6.83 Upper HG3 GLN 101 - QB ALA 102 4.77 10 0.08 0.21 ++ + *++ ++ ++ # peak 4091 # SUP 5.51 Upper HA PRO 98 - HG3 GLN 101 4.69 20 0.29 0.39 ++++++++++++++++*+++ # peak 4094 # SUP 4.84 Upper HN LEU 96 - HG3 GLN 101 5.15 20 0.44 0.51 ++*+++++++++++++++++ # peak 4101 # SUP 4.84 Upper HG3 GLN 101 - HN ARG+ 103 5.17 20 0.37 0.51 ++++++*+++++++++++++ # peak 4102 # SUP 5.40 Upper HN GLN 101 - HG3 GLN 101 4.33 20 0.19 0.20 +++++++++++++*++++++ # peak 4105 # SUP 10.00 Upper HG2 GLN 101 - HN ALA 102 4.65 20 0.24 0.33 ++++++*+++++++++++++ # peak 4108 # SUP 7.19 Upper HN GLN 101 - HG2 GLN 101 4.06 20 0.16 0.18 +++++++++++++++*++++ # peak 4109 # SUP 9.99 Upper QE TYR 52 - HB THR 56 4.75 20 0.22 0.30 ++++++++++++++++++*+ # peak 47 # SUP 5.76 Upper HN ARG+ 44 - HD1 TRP 72 5.26 18 0.21 0.39 ++ ++++++++++++*+++ # peak 54 # SUP 2.30 Upper QE TYR 52 - HN ILE 100 5.26 20 0.20 0.33 +++++*++++++++++++++ # peak 56 # SUP 1.50 Upper QD PHE 47 - HN ARG+ 70 5.50 7 0.08 0.43 + ++ + * ++ # peak 97 # SUP 2.24 Upper HN ARG+ 70 - HE3 TRP 72 5.50 9 0.08 0.22 * + + +++ + ++ # peak 136 # SUP 1.66 Upper QE PHE 92 - QB ALA 95 5.37 16 0.16 0.40 ++++*+++ + ++++ +++ # peak 160 # SUP 3.79 Upper HB3 CYS 69 - HZ2 TRP 72 4.96 20 0.43 0.70 ++++++++*+++++++++++ # peak 188 # SUP 0.75 Upper HZ2 TRP 72 - HB3 LEU 86 4.98 20 0.34 0.48 +++++++++++++++*++++ # peak 191 # SUP 4.42 Upper HB3 TRP 72 - HZ3 TRP 72 5.23 20 0.34 0.63 ++++++++++++++++*+++ # peak 214 # SUP 5.61 Upper QB ALA 43 - HD1 TRP 72 4.04 20 0.36 0.44 +++++++++++*++++++++ # peak 223 # SUP 5.83 Upper QE TYR 52 - QB ALA 55 4.56 20 0.93 1.03 +++++*++++++++++++++ # peak 235 # SUP 4.17 Upper QD TYR 52 - HG2 PRO 97 4.22 13 0.19 0.39 +++ *++ ++++ + ++ # peak 243 # SUP 5.03 Upper QD TYR 52 - HG3 PRO 97 4.53 6 0.06 0.26 + ++ + + * # peak 245 # SUP 3.15 Upper QD TYR 52 - QG2 VAL 119 4.79 8 0.11 0.24 + * ++ + +++ # peak 250 # SUP 0.75 Upper HE1 HIS 51 - QG GLU- 53 4.92 6 0.08 0.17 + * + + + + # peak 258 # SUP 4.66 Upper HZ PHE 47 - QG1 VAL 88 4.78 7 0.09 0.34 + ++ ++ *+ # peak 293 # SUP 6.21 Angle PHI GLU- 54 290.00 310.00 8 4.73 5.93 + * + +++++ Angle PSI THR 56 345.00 15.00 11 5.32 11.48 ++* + + ++++++ Angle PSI PRO 58 319.00 329.00 6 3.77 7.08 + + *+++ Angle PHI GLN 59 283.00 303.00 6 2.80 6.49 + + *++ + Angle PHI GLN 64 282.00 302.00 12 6.17 11.56 +++*+ + ++ + ++ + Angle PSI LEU 68 308.00 328.00 15 5.91 9.58 +++ +++ +++++* +++ Angle PHI ARG+ 70 287.00 307.00 13 5.21 8.35 +* + ++++ + ++ +++ Angle PSI LYS+ 80 312.00 332.00 9 4.25 12.20 ++++++ * + + Angle PHI GLN 82 284.00 304.00 18 9.32 13.98 + +*++++++ +++++++++ Angle PSI GLN 82 312.00 332.00 11 5.13 10.05 + +++++ +++* + Angle PHI MET 83 285.00 305.00 20 12.36 18.76 +++++++++++++*++++++ Angle PSI LEU 84 308.00 328.00 15 6.34 9.08 + +++++ ++++ + +++* Angle PSI GLU- 85 306.00 326.00 20 8.35 11.84 ++++++++*+++++++++++ Angle PHI LEU 87 283.00 303.00 20 14.78 17.44 ++*+++++++++++++++++ Angle PHI VAL 88 282.00 302.00 20 15.52 18.67 +++++++++++*++++++++ Angle PSI PRO 97 132.20 154.90 20 17.03 19.73 ++++++++++++++++*+++ Angle PSI PRO 98 314.00 332.00 19 7.35 8.83 ++++++++++++++++ +*+ Angle PHI GLU- 99 284.00 304.00 20 8.49 9.66 +++++++++++++++++++* Angle PHI ILE 100 287.00 307.00 19 10.06 13.27 ++++++++++++++++ *++ Angle PHI GLY 110 58.00 92.00 20 9.35 12.61 ++++++++++++++*+++++ 210 violated distance constraints. 20 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 0.29 +/- 0.04 A (0.24..0.40 A) Average heavy atom RMSD to mean : 0.76 +/- 0.05 A (0.67..0.87 A)