Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 660.77 53 507.1 3.63 355 185.3 1.12 58 1102.3 52.78 2 673.55 49 510.5 3.76 335 170.5 0.98 60 1037.9 60.73 3 677.65 51 515.0 4.55 355 177.2 0.97 57 993.6 71.51 4 688.59 53 507.2 4.20 324 179.0 1.19 66 1001.9 57.03 5 694.80 48 516.5 3.60 344 184.3 0.88 63 1193.8 77.09 6 718.60 58 546.8 3.39 380 191.9 0.94 66 1221.9106.93 7 735.42 56 564.3 3.30 367 189.2 0.93 67 1134.6102.50 8 747.54 56 531.0 3.54 402 213.6 1.24 66 1138.4 57.54 9 753.96 53 555.6 3.72 464 227.5 1.03 69 1373.1 92.76 10 755.57 55 547.7 3.77 430 212.1 1.10 50 966.7 96.82 11 760.86 55 551.3 4.39 411 205.7 1.09 63 1421.5 82.97 12 761.61 57 556.6 3.77 414 214.3 1.14 58 1012.4 59.39 13 761.70 57 559.8 5.00 406 200.9 1.14 79 1473.6 52.97 14 765.72 54 577.2 3.29 426 214.0 0.91 74 1206.4 57.16 15 784.22 58 552.0 3.61 434 220.4 1.19 74 1248.5 62.38 16 788.58 57 564.6 3.46 437 224.9 1.03 76 1439.9 60.36 17 789.07 53 543.8 4.23 461 238.0 1.12 66 1295.5 65.53 18 789.55 46 563.1 4.22 481 245.1 1.05 70 1428.0 79.92 19 792.27 57 560.3 3.73 429 223.2 1.19 61 1265.5 66.58 20 794.88 58 546.2 3.98 393 210.4 1.12 62 1357.6 77.90 Ave 744.75 54 543.8 3.86 402 206.4 1.07 65 1215.7 72.04 +/- 42.86 3 21.1 0.44 44 20.4 0.10 7 160.5 16.45 Min 660.77 46 507.1 3.29 324 170.5 0.88 50 966.7 52.78 Max 794.88 58 577.2 5.00 481 245.1 1.24 79 1473.6106.93 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 1.50 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HD2 PRO 75 - HN ARG+ 108 4.17 7 1.07 2.46 ++* +++ + # peak 500 # SUP 5.04 HN ARG+ 108 - HB3 SER 111 # SUP 1.34 HN ARG+ 108 - HA PRO 112 # SUP 0.78 HB3 SER 79 - HN ARG+ 108 # SUP 0.82 HA PHE 92 - HN ARG+ 108 # SUP 0.26 HA GLN 71 - HN ARG+ 108 # SUP 0.20 HA ILE 100 - HN ARG+ 108 # SUP 0.47 HA ARG+ 46 - HN ARG+ 108 # SUP 0.08 Upper HG2 GLU- 67 - HN SER 79 3.50 8 1.71 3.37 + + + + + ++* # peak 1032 # SUP 2.47 HG3 GLU- 60 - HN SER 79 # SUP 0.93 HN SER 79 - HG2 GLN 101 # SUP 1.11 HG2 GLU- 76 - HN SER 79 # SUP 1.72 Upper HN SER 79 - HB2 LYS+ 80 3.56 20 2.60 3.15 +++++++++++++*++++++ # peak 1033 # SUP 5.35 QB ARG+ 66 - HN SER 79 # SUP 1.62 HN SER 79 - HG2 GLN 91 # SUP 0.37 Upper HG LEU 89 - HN GLN 91 3.31 11 1.69 2.75 ++ + + *+ +++++ # peak 1156 # SUP 3.87 HB3 LEU 73 - HN GLN 91 # SUP 8.32 HB2 LEU 62 - HN GLN 91 # SUP 1.24 HB2 LEU 45 - HN GLN 91 # SUP 0.76 Upper HG LEU 89 - HN PHE 92 3.93 7 1.17 2.11 + ++++ *+ # peak 1167 # SUP 4.72 HB3 LEU 73 - HN PHE 92 # SUP 10.80 HB3 LEU 87 - HN PHE 92 # SUP 1.04 HB2 ARG+ 78 - HN PHE 92 # SUP 0.13 HN PHE 92 - HG3 ARG+ 103 # SUP 0.38 Upper HB2 ARG+ 103 - HN GLN 105 3.20 6 1.04 1.76 + + + + +* # peak 1217 # SUP 2.82 HB3 GLU- 60 - HN GLN 105 # SUP 1.17 HG LEU 93 - HN GLN 105 # SUP 0.98 HN GLN 105 - HB2 PRO 109 # SUP 1.11 HB3 PRO 98 - HN GLN 105 # SUP 0.49 QB ARG+ 70 - HN GLN 105 # SUP 0.25 Upper HD2 ARG+ 44 - HG2 ARG+ 70 3.80 14 1.95 3.21 +*++ ++++ + +++ ++ # peak 1818 # SUP 0.79 HD2 ARG+ 44 - HB2 LEU 45 # SUP 4.94 HD2 ARG+ 44 - HB3 LEU 73 # SUP 5.61 HD2 ARG+ 44 - QB LEU 84 # SUP 0.23 Upper HB2 GLN 64 - HG LEU 73 4.62 7 1.00 2.90 * + + ++++ # peak 1913 # SUP 1.60 HG LEU 73 - HG2 PRO 97 # SUP 1.07 HG LEU 73 - QB GLN 107 # SUP 0.80 HG LEU 73 - HG3 GLU- 76 # SUP 0.91 HB2 PRO 38 - HG LEU 73 # SUP 0.85 HG LEU 73 - HB2 PRO 126 # SUP 0.23 HG LEU 73 - QG GLU- 125 # SUP 0.12 Upper HB3 HIS 51 - HB2 GLN 64 3.94 7 1.19 2.22 *+ + +++ + # peak 2042 # SUP 2.95 HB3 HIS 51 - QG GLU- 54 # SUP 2.62 HB3 HIS 51 - HG2 PRO 97 # SUP 1.73 HB3 HIS 51 - HG3 GLU- 114 # SUP 0.99 HB3 HIS 51 - HB VAL 119 # SUP 0.39 HB3 HIS 51 - HG2 PRO 58 # SUP 0.25 Upper HB3 HIS 51 - QB GLU- 54 4.23 19 2.51 3.51 ++++*+++++ +++++++++ # peak 2044 # SUP 2.39 HB3 HIS 51 - HB3 PRO 97 # SUP 1.62 HB3 HIS 51 - HB2 GLU- 113 # SUP 1.26 HB3 HIS 51 - HB2 GLU- 81 # SUP 1.31 HB3 HIS 51 - HG LEU 68 # SUP 0.24 Upper HB2 HIS 51 - HB2 GLN 64 3.98 10 1.42 2.15 * ++ + + + ++ ++ # peak 2047 # SUP 2.59 HB2 HIS 51 - QG GLU- 54 # SUP 3.10 HB2 HIS 51 - HG2 PRO 97 # SUP 1.54 HB2 HIS 51 - HG3 GLU- 114 # SUP 0.98 HB2 HIS 51 - HB VAL 119 # SUP 0.23 HB2 HIS 51 - HG2 PRO 58 # SUP 0.25 HB2 HIS 51 - HG3 GLU- 76 # SUP 0.08 Upper HB2 HIS 51 - QB GLU- 54 4.39 13 1.61 2.59 ++++ + + + ++++ *+ # peak 2049 # SUP 2.86 HB2 HIS 51 - HB3 PRO 97 # SUP 1.71 HB2 HIS 51 - HB2 GLU- 113 # SUP 1.45 HB2 HIS 51 - HB2 GLU- 81 # SUP 1.39 HB2 HIS 51 - HG LEU 68 # SUP 0.77 Upper HA ALA 55 - QG2 THR 56 3.92 13 1.46 1.91 + *+ ++ + + +++++ + # peak 2114 # SUP 4.47 HA ALA 55 - HB3 LEU 73 # SUP 1.83 HA ALA 55 - HB3 LEU 62 # SUP 1.31 Upper HG3 ARG+ 70 - HB3 LEU 73 3.57 8 1.04 2.11 + +++ * +++ # peak 2572 # SUP 7.74 HG3 ARG+ 70 - QD1 LEU 84 # SUP 4.88 HG3 ARG+ 70 - QD1 LEU 87 # SUP 1.73 HG3 ARG+ 70 - QD2 LEU 89 # SUP 1.57 QD1 LEU 65 - HG3 ARG+ 70 # SUP 0.72 QD2 LEU 45 - HG3 ARG+ 70 # SUP 0.48 Upper QG GLN 82 - QD1 LEU 118 3.25 13 1.75 2.68 + ++++++ + ++ + +* # peak 2617 # SUP 1.85 HG3 GLN 71 - QD1 LEU 118 # SUP 1.69 QG GLN 82 - QD2 LEU 118 # SUP 1.74 HG3 GLN 71 - QD2 LEU 118 # SUP 1.54 HG3 GLN 71 - HB3 LEU 73 # SUP 10.08 HB3 LEU 73 - QG GLN 82 # SUP 3.11 Upper HG2 GLN 71 - HB3 LEU 73 4.59 16 2.31 3.37 +++++ ++ + ++*+++++ # peak 2618 # SUP 8.28 HG2 GLN 71 - QD1 LEU 118 # SUP 1.34 HG2 GLN 71 - QD2 LEU 118 # SUP 1.34 HG2 GLN 71 - HB3 LEU 96 # SUP 0.66 HG2 GLN 71 - QD1 LEU 93 # SUP 0.29 Upper HB2 TRP 72 - HN ARG+ 74 4.78 7 1.03 2.00 ++ +* + ++ # peak 2647 # SUP 5.47 HN ARG+ 48 - HB2 TRP 72 # SUP 2.30 Upper HZ2 TRP 72 - HA ARG+ 74 4.35 7 1.07 1.99 + ++ + +*+ # peak 2671 # SUP 2.39 HN TRP 72 - HA ARG+ 74 # SUP 1.84 HA ARG+ 74 - HN ILE 100 # SUP 1.14 HA ARG+ 74 - HN ARG+ 103 # SUP 1.10 QE PHE 47 - HA ARG+ 74 # SUP 1.04 HN GLU- 67 - HA ARG+ 74 # SUP 1.88 Upper HA PRO 75 - QD1 LEU 84 4.10 9 1.04 2.43 + +++ * + + + + # peak 2695 # SUP 4.03 HB3 LEU 73 - HA PRO 75 # SUP 4.38 QD1 LEU 65 - HA PRO 75 # SUP 2.22 HA PRO 75 - QD1 LEU 87 # SUP 0.87 Upper HB3 LEU 73 - QB PRO 75 3.69 10 1.07 2.62 + +++ * + + + ++ # peak 2697 # SUP 3.76 QB PRO 75 - QD1 LEU 84 # SUP 2.41 QD1 LEU 65 - QB PRO 75 # SUP 1.52 QB PRO 75 - QD1 LEU 87 # SUP 0.26 Upper HA HIS 51 - HG2 ARG+ 78 4.04 20 2.36 2.87 ++++++++++++++++*+++ # peak 2790 # SUP 3.37 HA HIS 51 - HB3 GLU- 53 # SUP 1.97 HG2 ARG+ 78 - HA PRO 97 # SUP 0.30 Upper HN SER 79 - HA GLN 82 3.39 14 1.88 3.07 +++*++ + +++++ + + # peak 2933 # SUP 2.36 HN SER 79 - HA LEU 89 # SUP 0.60 HA GLN 71 - HN SER 79 # SUP 0.51 Upper QB LEU 84 - HB3 LEU 86 3.03 7 1.09 2.12 ++++ + + * # peak 2999 # SUP 3.66 HB3 LEU 73 - QB LEU 84 # SUP 10.48 QB LEU 84 - HB3 LEU 89 # SUP 1.12 Upper QB LEU 84 - HA LEU 86 3.84 19 2.37 2.70 ++++++*++++++++++++ # peak 3008 # SUP 2.82 HA GLU- 76 - QB LEU 84 # SUP 0.72 Upper HB3 LEU 73 - QD2 LEU 86 2.40 6 1.18 2.66 + ++ * + + # peak 3049 # SUP 8.23 QD2 LEU 86 - QD1 LEU 87 # SUP 4.89 QD1 LEU 84 - QD2 LEU 86 # SUP 1.39 HB3 LEU 73 - QD2 LEU 122 # SUP 2.35 QD2 LEU 86 - QD2 LEU 89 # SUP 0.69 QD1 LEU 65 - QD2 LEU 86 # SUP 0.42 Upper HB3 LEU 73 - HB2 LEU 87 3.19 11 1.73 3.02 ++*++ + ++++ + # peak 3129 # SUP 7.57 HB2 LEU 87 - HG LEU 89 # SUP 1.64 HB2 LEU 87 - HB3 ARG+ 108 # SUP 1.01 QD LYS+ 80 - HB2 LEU 87 # SUP 1.20 HG2 ARG+ 70 - HB2 LEU 87 # SUP 0.49 HB2 LEU 87 - HG3 PRO 109 # SUP 0.45 HB2 LEU 87 - HG3 ARG+ 103 # SUP 0.21 Upper HB3 LEU 73 - HG LEU 93 3.47 7 1.35 2.41 * +++ + + + # peak 3264 # SUP 6.62 HB3 LEU 73 - QG PRO 75 # SUP 4.66 Upper HB3 LEU 73 - HB2 PRO 97 4.03 20 3.35 4.23 ++++++++++++++++*+++ # peak 3394 # SUP 5.22 QB ALA 95 - HB2 PRO 97 # SUP 0.91 QG ARG+ 48 - HB2 PRO 97 # SUP 0.18 QB ALA 43 - HB2 PRO 97 # SUP 0.08 QG ARG+ 46 - HB2 PRO 97 # SUP 0.11 Upper HA PRO 98 - HD3 PRO 109 4.18 10 1.37 2.22 ++++* + + + + + # peak 3433 # SUP 1.54 HA PRO 98 - HA GLN 101 # SUP 4.54 Upper HB3 LEU 73 - HA PRO 98 4.30 6 1.14 2.01 + *+ + ++ # peak 3449 # SUP 2.83 HA PRO 98 - QG2 ILE 100 # SUP 4.44 HB3 LEU 96 - HA PRO 98 # SUP 0.90 HA PRO 98 - QD1 LEU 118 # SUP 0.55 HA PRO 98 - QD2 LEU 118 # SUP 0.41 Upper HB2 GLN 101 - HN VAL 104 3.72 6 1.27 1.86 * + + + + + # peak 3534 # SUP 2.24 HB2 GLN 101 - HN ALA 115 # SUP 0.18 HN GLU- 41 - HB2 GLN 101 # SUP 0.34 HB2 GLN 101 - HN GLY 121 # SUP 0.24 HB2 GLN 101 - HN GLY 128 # SUP 0.02 Upper HB3 LEU 73 - HA VAL 104 4.35 9 1.05 1.90 + + +* + +++ + # peak 3586 # SUP 6.22 HA VAL 104 - HB3 LEU 118 # SUP 1.63 QB ALA 102 - HA VAL 104 # SUP 3.22 QB ALA 42 - HA VAL 104 # SUP 1.45 Upper QD2 LEU 86 - HA GLN 107 2.96 6 0.90 2.12 + * + + ++ # peak 3617 # SUP 1.86 HA GLN 107 - QD2 LEU 122 # SUP 0.85 HB3 LEU 73 - HA GLN 107 # SUP 5.08 HA ALA 61 - HB3 LEU 73 # SUP 6.34 HA GLN 107 - QD1 LEU 122 # SUP 0.50 QD2 LEU 86 - HA ARG+ 108 # SUP 2.75 QG2 VAL 77 - HA GLN 107 # SUP 2.36 HA ALA 61 - QD2 LEU 122 # SUP 0.31 QD1 ILE 100 - HA GLN 107 # SUP 0.16 HB3 LEU 73 - HA ARG+ 108 # SUP 9.52 HA ALA 61 - QD1 LEU 122 # SUP 0.26 HA ARG+ 108 - QD2 LEU 122 # SUP 0.94 QQG VAL 104 - HA GLN 107 # SUP 1.15 HA ARG+ 108 - QD1 LEU 122 # SUP 0.60 QG2 VAL 77 - HA ARG+ 108 # SUP 4.08 Upper HB3 LEU 73 - HB2 ARG+ 108 3.35 8 1.17 2.68 + + + * + ++ + # peak 3646 # SUP 6.31 QG2 VAL 77 - HB2 ARG+ 108 # SUP 3.88 HG2 ARG+ 70 - HB3 LEU 73 # SUP 8.13 QD2 LEU 86 - HB2 ARG+ 108 # SUP 2.60 QG1 VAL 77 - HB2 ARG+ 108 # SUP 1.64 HB2 ARG+ 108 - QD2 LEU 118 # SUP 2.03 Upper HA PRO 98 - HD3 PRO 109 3.37 18 2.70 4.55 ++*++++++++++++ + ++ # peak 3673 # SUP 1.54 HA ARG+ 74 - HD3 PRO 109 # SUP 3.19 HD3 PRO 109 - HD2 PRO 112 # SUP 1.59 HA GLU- 99 - HD3 PRO 109 # SUP 1.78 HA ALA 102 - HD3 PRO 109 # SUP 0.96 HA PHE 50 - HD3 PRO 109 # SUP 0.71 Upper HA ALA 102 - HD2 PRO 109 3.26 18 2.57 4.39 ++++++++++*++++ ++ + # peak 3679 # SUP 0.69 HA ARG+ 74 - HD2 PRO 109 # SUP 2.48 HD2 PRO 109 - HD2 PRO 112 # SUP 1.63 HA GLU- 99 - HD2 PRO 109 # SUP 1.66 HA PHE 50 - HD2 PRO 109 # SUP 0.74 HA PRO 98 - HD2 PRO 109 # SUP 1.96 Upper HE21 GLN 71 - HB3 LEU 73 3.67 14 1.68 2.52 ++++++++ *++++ + # peak 3908 # SUP 6.39 HB3 LEU 73 - HN GLU- 85 # SUP 5.31 HN GLN 82 - HB3 LEU 118 # SUP 1.75 HN ALA 43 - HB3 LEU 73 # SUP 4.34 HN ALA 43 - HB3 LEU 118 # SUP 0.98 HE21 GLN 71 - HB3 LEU 118 # SUP 0.91 HB3 LEU 73 - HN GLN 82 # SUP 5.33 HN ALA 42 - HB3 LEU 118 # SUP 0.86 HN ALA 42 - HB3 LEU 73 # SUP 0.86 Upper QD TYR 52 - HA THR 56 3.21 16 1.94 2.47 ++ +++++ +++++++*+ # peak 44 # SUP 4.42 QD TYR 52 - HA ALA 55 # SUP 3.95 QD TYR 52 - HB THR 56 # SUP 4.39 QD TYR 52 - HA1 GLY 110 # SUP 0.30 Upper QE TYR 52 - HA THR 56 3.28 10 1.46 1.84 + ++ ++++ * ++ # peak 47 # SUP 4.93 QE TYR 52 - HA ALA 55 # SUP 4.40 QE TYR 52 - HB THR 56 # SUP 3.98 QE TYR 52 - HA1 GLY 110 # SUP 0.38 QE TYR 52 - HA ALA 117 # SUP 0.73 Upper HN HIS 51 - QE TYR 52 3.69 20 2.81 3.27 +++++*++++++++++++++ # peak 57 # SUP 4.21 QE TYR 52 - HN ALA 63 # SUP 3.10 QE TYR 52 - HN ALA 117 # SUP 0.98 QE TYR 52 - HN GLU- 90 # SUP 0.12 QE TYR 52 - HN GLY 94 # SUP 0.49 Upper QE PHE 50 - QD TYR 52 3.04 6 1.41 2.54 ++ + *+ + # peak 60 # SUP 4.41 Upper HE1 HIS 51 - HA GLU- 53 3.83 16 1.88 2.65 +++++ ++ + *+++++++ # peak 64 # SUP 3.44 HE1 HIS 51 - HA THR 56 # SUP 0.65 HE1 HIS 51 - HA ALA 55 # SUP 1.21 HE1 HIS 51 - HA ALA 117 # SUP 0.41 Upper QD PHE 50 - HN ASP- 120 4.00 19 1.98 2.55 ++++++++++ ++++++++* # peak 79 # SUP 1.83 QD PHE 50 - HN ALA 55 # SUP 1.24 HN ARG+ 48 - QD PHE 50 # SUP 1.53 Upper HN ARG+ 70 - HE3 TRP 72 4.03 7 1.12 2.24 ++ +++ * + # peak 136 # SUP 2.64 HE3 TRP 72 - HN GLY 121 # SUP 1.43 HE3 TRP 72 - HN VAL 104 # SUP 1.06 HE3 TRP 72 - HN ALA 115 # SUP 0.83 HN GLU- 41 - HE3 TRP 72 # SUP 0.43 Upper HG3 GLN 64 - HZ2 TRP 72 3.43 9 1.35 2.28 ++ + *++ ++ + # peak 188 # SUP 3.81 HZ2 TRP 72 - QB GLU- 90 # SUP 1.46 HB3 CYS 69 - HZ2 TRP 72 # SUP 5.18 HZ2 TRP 72 - HG2 GLU- 113 # SUP 1.59 Upper HH2 TRP 72 - QB GLU- 90 3.55 9 1.22 2.49 +++ + ++* ++ # peak 201 # SUP 0.91 HG3 GLN 64 - HH2 TRP 72 # SUP 1.78 HH2 TRP 72 - HG2 GLU- 113 # SUP 1.39 HG3 GLN 71 - HH2 TRP 72 # SUP 5.09 HG2 GLN 59 - HH2 TRP 72 # SUP 0.84 HG3 GLN 59 - HH2 TRP 72 # SUP 0.87 Upper HB2 TRP 72 - HZ3 TRP 72 3.51 12 1.81 2.81 +++++* + + + + ++ # peak 212 # SUP 6.02 HZ3 TRP 72 - QD ARG+ 123 # SUP 0.75 Upper HB3 TRP 72 - HZ3 TRP 72 3.61 10 1.76 2.74 + + + + + ++++ * # peak 214 # SUP 6.48 HZ3 TRP 72 - HD3 ARG+ 78 # SUP 0.77 Upper QE TYR 52 - QB ALA 55 3.76 17 1.77 2.21 ++*+ ++++++++ +++++ # peak 235 # SUP 5.63 QE TYR 52 - HB3 LEU 73 # SUP 5.46 QE TYR 52 - QB ALA 102 # SUP 1.97 QB ALA 42 - QE TYR 52 # SUP 0.98 Upper QD TYR 52 - QB ALA 55 3.85 10 1.46 1.76 +++ + +++++ * # peak 247 # SUP 5.86 QD TYR 52 - HB3 LEU 73 # SUP 3.66 QD TYR 52 - QB ALA 102 # SUP 1.07 QB ALA 42 - QD TYR 52 # SUP 0.90 Upper HA CYS 49 - HE1 HIS 51 4.10 18 2.44 3.28 +++++++++ * ++++++++ # peak 254 # SUP 2.37 Upper HE1 HIS 51 - HG LEU 93 3.70 18 2.09 2.77 +++++*+++ + ++++++++ # peak 259 # SUP 0.32 HE1 HIS 51 - HB2 GLU- 53 # SUP 2.42 HE1 HIS 51 - QB GLU- 54 # SUP 2.28 HE1 HIS 51 - HB2 GLU- 81 # SUP 0.43 HE1 HIS 51 - QG PRO 75 # SUP 0.02 HE1 HIS 51 - QB GLN 82 # SUP 0.17 HE1 HIS 51 - HB2 GLU- 113 # SUP 0.44 HE1 HIS 51 - HB3 PRO 98 # SUP 0.10 Upper QE PHE 47 - HB3 ARG+ 103 3.36 9 1.46 2.32 +*++ +++ + + # peak 313 # SUP 1.49 QB ARG+ 46 - QE PHE 47 # SUP 3.13 QE PHE 47 - QB ALA 61 # SUP 0.90 QE PHE 47 - HB2 ARG+ 124 # SUP 0.17 QE PHE 47 - HB2 ARG+ 74 # SUP 1.05 QE PHE 47 - HB2 LEU 93 # SUP 1.06 QE PHE 47 - HG LEU 122 # SUP 1.54 QE PHE 47 - HB3 PRO 112 # SUP 0.45 Upper HB3 LEU 73 - HB2 GLN 101 4.27 19 2.00 3.12 ++++++ ++++*++++++++ # peak 864 # SUP 8.99 HB3 LEU 73 - HB2 GLU- 125 # SUP 0.18 HN GLU- 60 - HB3 LEU 73 # SUP 6.94 QB ALA 55 - HN GLU- 60 # SUP 1.50 HN GLU- 60 - QB ALA 102 # SUP 1.24 HN GLU- 60 - QB ALA 115 # SUP 1.26 Upper HA LEU 96 - HN GLN 101 3.44 6 1.10 2.13 + + +*++ # peak 299 # SUP 4.88 HN LEU 89 - HA LEU 96 # SUP 2.42 HA LEU 96 - HN ALA 116 # SUP 1.52 HN GLN 59 - HA LEU 96 # SUP 2.00 QD PHE 47 - HB2 ASP- 120 # SUP 2.17 HB2 ASP- 37 - QD PHE 47 # SUP 0.87 QD PHE 47 - QB TYR 52 # SUP 1.17 QD PHE 47 - HD3 ARG+ 78 # SUP 1.78 Upper HB3 LEU 73 - HA MET 83 3.33 6 1.07 2.86 + + + * + + # peak 2780 # SUP 9.69 QD2 LEU 45 - HA MET 83 # SUP 0.81 HB2 ARG+ 78 - HG2 MET 83 # SUP 1.48 HB3 PHE 50 - HB2 ARG+ 78 # SUP 0.41 HD3 ARG+ 44 - HB2 ARG+ 78 # SUP 0.02 HB2 CYS 69 - HB2 ARG+ 78 # SUP 0.02 Upper HB3 LEU 73 - HA MET 83 3.05 9 1.38 2.34 +++ +++ ++ * # peak 2620 # SUP 9.69 QD2 LEU 45 - HA MET 83 # SUP 0.81 HG3 GLN 71 - HA GLN 107 # SUP 1.08 QG GLN 82 - HA GLN 107 # SUP 1.12 QG GLN 82 - HA ARG+ 108 # SUP 0.77 HG3 GLN 71 - HA ARG+ 108 # SUP 0.73 HA ALA 61 - HG3 GLN 71 # SUP 0.14 HG3 GLN 71 - HA PRO 75 # SUP 0.32 Upper HN ARG+ 74 - HA ARG+ 108 3.12 10 1.30 2.23 + +++++ ++ * + # peak 2253 # SUP 9.55 HN ARG+ 74 - HA1 GLY 110 # SUP 1.53 HA ALA 55 - HN ARG+ 74 # SUP 1.36 HA ALA 61 - HN ARG+ 74 # SUP 1.64 HN ARG+ 74 - HA LEU 122 # SUP 0.80 HB THR 56 - HN ARG+ 74 # SUP 0.34 HN ARG+ 74 - HB2 SER 111 # SUP 0.43 HN ARG+ 74 - HA ARG+ 123 # SUP 1.16 QB GLU- 67 - HN GLN 71 # SUP 1.58 HB2 GLU- 60 - HN GLN 71 # SUP 0.82 HB2 GLU- 60 - HN ARG+ 74 # SUP 1.52 QB GLU- 67 - HN ARG+ 74 # SUP 1.83 HB3 GLN 64 - HN GLN 71 # SUP 1.30 HN TYR 52 - QB GLU- 67 # SUP 0.21 Upper HA PHE 47 - HB3 LEU 73 3.62 20 3.14 5.00 ++++++++++++*+++++++ # peak 2328 # SUP 3.61 HA PHE 47 - HG12 ILE 100 # SUP 0.52 HA PHE 47 - HB3 LEU 122 # SUP 0.34 HA PHE 47 - QG ARG+ 66 # SUP 1.01 HA PHE 47 - QG ARG+ 74 # SUP 0.19 HB2 GLN 64 - HB3 LEU 73 # SUP 9.67 Upper QD PHE 47 - QG ARG+ 66 3.04 7 1.15 2.05 + + + +*++ # peak 1287 # SUP 2.43 QD PHE 47 - HB3 LEU 73 # SUP 3.98 QD PHE 47 - HG12 ILE 100 # SUP 0.83 QD PHE 47 - HB3 LEU 122 # SUP 0.65 QD PHE 47 - QG ARG+ 74 # SUP 0.32 HB3 LEU 73 - HN ALA 115 # SUP 6.77 QD1 LEU 65 - HN ALA 115 # SUP 1.95 QD2 LEU 89 - HN ALA 115 # SUP 1.95 Upper HG3 GLN 64 - HN TRP 72 3.97 6 1.19 2.06 + + *+ ++ # peak 1404 # SUP 2.19 HG3 GLN 64 - HZ2 TRP 72 # SUP 3.81 HG3 GLN 64 - HN ARG+ 103 # SUP 1.41 HG3 GLN 64 - HN ILE 100 # SUP 1.96 QE PHE 47 - HG3 GLN 64 # SUP 1.34 HG2 GLN 91 - HD3 PRO 97 # SUP 0.34 QD ARG+ 74 - HG2 GLN 91 # SUP 0.60 HA LEU 73 - HG2 GLN 91 # SUP 1.16 HD2 ARG+ 44 - HG2 GLN 91 # SUP 0.78 Upper QG ARG+ 74 - HN ARG+ 108 3.41 17 2.44 3.67 ++++++++ ++++ + ++*+ # peak 717 # SUP 5.72 HB3 LEU 73 - HN ARG+ 108 # SUP 9.27 HG12 ILE 100 - HN ARG+ 108 # SUP 0.41 HN GLU- 54 - HB3 LEU 73 # SUP 3.41 HN ARG+ 44 - HB3 LEU 73 # SUP 5.83 Upper HB3 LEU 73 - QD1 ILE 100 2.35 13 1.99 3.76 *+++ +++ + + + + ++ # peak 3061 # SUP 8.29 QD1 LEU 65 - QD1 ILE 100 # SUP 0.85 HG LEU 73 - QD1 ILE 100 # SUP 1.38 HA LEU 73 - QD1 LEU 86 # SUP 1.73 QD1 LEU 86 - QD ARG+ 103 # SUP 2.01 QD1 LEU 86 - HD3 PRO 97 # SUP 0.93 HD2 ARG+ 70 - QD1 LEU 86 # SUP 0.41 QD ARG+ 46 - QD1 LEU 86 # SUP 1.29 Upper QE PHE 50 - HB3 LEU 73 3.53 17 1.91 2.45 +*+++++ + + ++++++++ # peak 918 # SUP 3.52 QE PHE 50 - QB ALA 102 # SUP 1.64 QB ALA 42 - QE PHE 50 # SUP 0.52 QE PHE 50 - QB ALA 55 # SUP 0.22 HE21 GLN 64 - HB3 LEU 73 # SUP 4.38 QB ALA 55 - HE21 GLN 64 # SUP 2.24 HE21 GLN 64 - QB ALA 102 # SUP 1.67 QB ALA 42 - HE21 GLN 64 # SUP 0.33 HE21 GLN 64 - HB3 LEU 118 # SUP 0.53 Upper HB2 PHE 92 - HN VAL 119 3.77 8 1.33 2.46 + + + + + +*+ # peak 3041 # SUP 1.42 HD2 ARG+ 78 - HN VAL 119 # SUP 0.84 HB3 PHE 92 - HN VAL 119 # SUP 1.46 HB2 CYS 49 - HN VAL 119 # SUP 0.02 HE2 LYS+ 80 - HN VAL 119 # SUP 0.02 HD2 ARG+ 66 - HN VAL 119 # SUP 0.02 QB GLU- 85 - HN SER 111 # SUP 3.39 QB GLU- 85 - HN GLN 107 # SUP 1.87 QB GLU- 85 - HE21 GLN 107 # SUP 0.56 Angle PSI PRO 40 325.00 341.00 10 6.30 17.17 + +* + +++ + ++ Angle PHI ALA 42 285.00 305.00 7 3.98 13.26 * + +++ + + Angle PSI ALA 43 311.00 331.00 8 4.32 16.21 + +++ *+ + + Angle PHI ARG+ 44 289.00 309.00 20 17.47 26.27 +++++++*++++++++++++ Angle PSI ARG+ 44 306.00 326.00 11 5.48 18.49 + + + + ++++++ * Angle PSI ARG+ 46 312.00 332.00 7 5.72 32.24 + + + + + * + Angle PSI PHE 47 311.00 331.00 12 12.08 40.74 * ++ + ++++++++ Angle PHI ARG+ 48 269.00 299.00 19 18.46 82.97 ++++++++++*++++ ++++ Angle PSI ARG+ 48 326.00 356.00 10 7.65 61.55 + ++ ++*++ ++ Angle PHI CYS 49 254.00 294.00 13 6.76 18.62 +++++ + *+ +++ ++ Angle PSI CYS 49 309.00 355.00 8 6.19 38.31 + ++ + * + + + Angle PSI PHE 50 120.00 140.00 8 7.00 32.37 + +++ + + +* Angle PHI HIS 51 232.00 270.00 20 34.07 52.27 +*++++++++++++++++++ Angle PHI TYR 52 254.00 292.00 17 14.06 32.52 +++ +++++ + +++++*++ Angle PSI TYR 52 120.00 140.00 20 65.69 106.93 +++++*++++++++++++++ Angle PHI GLU- 54 290.00 310.00 20 34.80 77.09 ++++*+++++++++++++++ Angle PSI GLU- 54 322.00 344.00 16 21.64 53.28 ++++++*++ +++++++ Angle PHI ALA 55 280.00 302.00 9 11.67 36.12 + + ++ +++ +* Angle PSI ALA 55 310.00 330.00 6 2.94 12.17 + * +++ + Angle PSI THR 56 345.00 15.00 16 13.45 27.68 + +++++++++ +++++* Angle PSI PRO 58 319.00 329.00 12 7.81 19.92 + ++*+++ ++ ++ + Angle PHI GLN 59 283.00 303.00 7 5.20 17.72 + ++ + + + * Angle PSI GLN 59 314.00 334.00 17 13.77 35.00 + ++++++++++ +++*++ Angle PHI ALA 61 288.00 308.00 8 4.30 13.45 + * + ++++ + Angle PHI ALA 63 284.00 304.00 7 4.35 23.28 + ++ *+ ++ Angle PSI ALA 63 312.00 332.00 6 3.18 13.42 + +++ *+ Angle PHI GLN 64 282.00 302.00 8 5.16 23.67 + ++ + + *++ Angle PSI GLN 64 309.00 329.00 7 4.97 14.71 ++ + + * ++ Angle PHI LEU 65 289.00 309.00 15 20.47 54.64 + +* +++++ +++++++ Angle PSI LEU 65 308.00 328.00 13 7.68 17.71 + +++ +++ *+++ + + Angle PHI ARG+ 66 284.00 304.00 18 18.89 43.12 +++++ ++*++++++++++ Angle PSI ARG+ 66 310.00 330.00 17 14.16 38.67 +++++++ ++ +++ +++*+ Angle PHI GLU- 67 281.00 301.00 13 13.17 30.85 * ++ + + ++ ++ ++++ Angle PSI GLU- 67 310.00 330.00 8 5.81 29.16 * +++ + ++ + Angle PHI LEU 68 286.00 306.00 9 7.91 35.90 + ++ +++ * + + Angle PSI LEU 68 308.00 328.00 6 5.06 37.25 * ++ + ++ Angle PHI CYS 69 284.00 304.00 10 4.85 16.28 ++ ++ + *++++ Angle PSI CYS 69 310.00 330.00 10 8.00 31.38 +* +++++ +++ Angle PHI ARG+ 70 287.00 307.00 11 10.96 26.81 ++ ++ +++ +*+ + Angle PSI ARG+ 70 309.00 329.00 12 12.11 42.79 ++ + + + ++*++++ Angle PHI GLN 71 284.00 304.00 10 9.50 42.12 ++++ +++ + * + Angle PSI GLN 71 313.00 343.00 12 9.12 25.09 ++ ++ +++ + ++*+ Angle PHI GLU- 76 282.00 302.00 13 10.00 36.19 + ++ + + +++ +++ +* Angle PHI VAL 77 242.00 274.00 14 15.52 57.17 +++++ + + ++++ + +* Angle PSI VAL 77 331.00 355.00 8 10.55 67.40 +++++ + + * Angle PHI SER 79 247.00 289.00 13 16.97 47.13 +++ + + + * ++++++ Angle PSI SER 79 155.00 175.00 15 19.69 71.51 +* ++++++++++++ + Angle PHI LYS+ 80 291.00 311.00 11 10.72 38.03 + +*+ + + + ++ ++ Angle PSI LYS+ 80 312.00 332.00 12 12.40 37.23 ++ +++++++ +*+ Angle PHI GLU- 81 287.00 307.00 10 11.53 44.73 + * + + ++ ++ ++ Angle PSI GLU- 81 310.00 330.00 18 18.16 66.58 ++ ++++++ ++++++++*+ Angle PHI GLN 82 284.00 304.00 12 10.79 33.60 + + ++++++ + ++* Angle PSI GLN 82 312.00 332.00 10 8.02 26.39 + + + + + + ++ + * Angle PHI MET 83 285.00 305.00 18 29.86 65.53 ++ +++++++++++++*++ Angle PSI MET 83 308.00 328.00 7 5.75 22.93 ++++ + +* Angle PHI LEU 84 287.00 307.00 17 20.52 64.69 +++++++ + ++++++ ++* Angle PSI LEU 84 308.00 328.00 14 12.30 34.20 +++++ ++ + + ++++* Angle PHI GLU- 85 285.00 305.00 15 10.35 28.40 ++ +++ + +++ +++*++ Angle PSI GLU- 85 306.00 326.00 18 12.32 22.61 +++++++ +++++*++++ + Angle PHI LEU 86 286.00 306.00 12 9.26 22.36 + +++* +++++++ Angle PHI LEU 87 283.00 303.00 19 28.63 44.10 + *+++++++++++++++++ Angle PSI LEU 87 309.00 329.00 15 12.17 39.09 ++++ ++++ ++ +*++ + Angle PHI VAL 88 282.00 302.00 15 10.98 27.17 +++++++ +*+ + ++++ Angle PSI VAL 88 305.00 325.00 9 6.59 20.66 * ++ ++++++ Angle PSI LEU 89 303.00 323.00 8 4.51 14.12 +++* + ++ + Angle PHI GLU- 90 287.00 307.00 10 7.67 23.70 ++ +++ + +++* Angle PHI GLN 91 286.00 306.00 20 24.56 40.58 +++++++++++++++++*++ Angle PSI GLN 91 314.00 334.00 9 7.85 23.44 ++ + + + +*++ Angle PHI PHE 92 286.00 306.00 15 10.71 22.55 + +++++++ +*++++ + Angle PHI GLY 94 280.00 304.00 7 4.22 23.59 + + ++ +*+ Angle PSI PRO 97 132.20 154.90 18 17.02 29.85 ++++++++++*+++++ + + Angle PSI PRO 98 314.00 332.00 17 12.48 29.46 +++++++++++* +++ ++ Angle PHI GLU- 99 284.00 304.00 17 16.06 37.90 +*++++++ +++++++ ++ Angle PSI GLU- 99 313.00 333.00 7 4.60 18.73 + ++ + +*+ Angle PHI ILE 100 287.00 307.00 18 26.22 52.39 ++ ++++++++ ++++++*+ Angle PSI ILE 100 308.00 328.00 13 7.20 23.55 ++++* ++++ + ++ + Angle PHI GLN 101 289.00 309.00 20 19.21 33.67 ++++++++++++*+++++++ Angle PSI GLN 101 309.00 329.00 14 9.29 19.73 ++ + +++ +++ + +++* Angle PHI ALA 102 288.00 308.00 10 7.71 32.56 ++++* + + ++ + Angle PSI ALA 102 309.00 329.00 6 3.51 17.16 ++ * + + + Angle PHI ARG+ 103 287.00 307.00 11 7.36 26.32 +++ ++ +++ *+ + Angle PSI ARG+ 103 307.00 327.00 10 6.38 15.48 * + ++ ++++ ++ Angle PHI VAL 104 283.00 303.00 11 8.28 27.09 + + +*++ +++ ++ Angle PHI GLN 105 288.00 308.00 12 8.64 21.33 + *+ +++++ ++++ Angle PSI GLN 105 308.00 330.00 11 7.94 34.80 +* ++ + + +++++ Angle PHI GLY 106 281.00 301.00 16 16.89 47.88 ++++ ++ +++*++++++ Angle PSI GLY 106 320.00 354.00 11 10.33 35.37 ++ ++ ++ ++*++ Angle PHI GLY 110 58.00 92.00 13 13.15 35.85 + ++++ + + +* ++++ Angle PSI PRO 112 316.00 332.00 8 4.67 16.96 ++ + + +*++ Angle PHI GLU- 113 285.00 305.00 12 10.93 40.71 ++++* + ++++ ++ Angle PSI GLU- 114 306.00 326.00 8 4.09 17.27 + *++ + + + + Angle PHI ALA 116 287.00 307.00 10 6.21 23.64 + ++ +++ *+ + + Angle PSI ALA 116 310.00 330.00 6 4.01 21.15 + + + + *+ Angle PHI ALA 117 286.00 306.00 12 17.45 58.52 + ++++++ * +++ + Angle PSI ALA 117 310.00 330.00 6 4.05 18.26 +++ * ++ Angle PSI LEU 118 312.00 332.00 8 5.27 20.15 ++ + * + +++ Angle PHI VAL 119 286.00 306.00 7 3.24 14.40 + *+++++ Angle PHI ASP- 120 291.00 311.00 7 3.29 8.51 * + ++ ++ + Angle PHI GLY 121 276.00 302.00 7 5.30 35.81 ++ + + ++ * Angle PHI LEU 122 269.00 305.00 6 3.35 13.32 ++ * + ++ 65 violated distance constraints. 100 violated angle constraints. RMSDs for residues 40..122: Average backbone RMSD to mean : 2.48 +/- 0.44 A (1.91..3.54 A) Average heavy atom RMSD to mean : 2.97 +/- 0.38 A (2.30..3.68 A)