REMARK Name = BDB061754 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA GLU A 7 -3.064 -2.646 -4.585 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C GLU A 7 -2.175 -3.633 -5.379 0.00 0.00 +0.234 C ATOM 3 N LEU A 8 -0.822 -3.468 -5.184 0.00 0.00 -0.302 N ATOM 4 H LEU A 8 -0.509 -2.817 -4.466 0.00 0.00 +0.150 HD ATOM 5 O GLU A 7 -2.637 -4.534 -6.074 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA LEU A 8 0.193 -4.180 -5.943 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LEU A 8 0.781 -5.484 -5.356 0.00 0.00 +0.237 C ATOM 8 N PRO A 9 0.818 -5.792 -4.008 0.00 0.00 -0.288 N ATOM 9 CA PRO A 9 0.295 -5.079 -2.819 0.00 0.00 +0.162 C ATOM 10 CB PRO A 9 0.239 -6.171 -1.748 0.00 0.00 +0.033 C ATOM 11 CG PRO A 9 -0.053 -7.426 -2.551 0.00 0.00 +0.021 C ATOM 12 CD PRO A 9 0.887 -7.230 -3.724 0.00 0.00 +0.109 C ATOM 13 O LEU A 8 1.319 -6.267 -6.154 0.00 0.00 -0.274 OA BRANCH 9 14 ATOM 14 C PRO A 9 0.978 -3.720 -2.466 0.00 0.00 +0.234 C ATOM 15 N GLU A 10 1.826 -3.428 -1.444 0.00 0.00 -0.302 N ATOM 16 H GLU A 10 2.186 -2.495 -1.604 0.00 0.00 +0.150 HD ATOM 17 O PRO A 9 0.760 -2.728 -3.186 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 CA GLU A 10 2.619 -4.225 -0.503 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C GLU A 10 2.758 -3.584 0.914 0.00 0.00 +0.234 C ATOM 20 N LEU A 11 2.131 -2.369 1.119 0.00 0.00 -0.302 N ATOM 21 H LEU A 11 1.829 -1.892 0.282 0.00 0.00 +0.150 HD ATOM 22 O GLU A 10 3.378 -4.157 1.815 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 CA LEU A 11 2.549 -1.523 2.248 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LEU A 11 1.993 -1.988 3.622 0.00 0.00 +0.234 C ATOM 25 N TRP A 12 0.661 -1.737 3.874 0.00 0.00 -0.302 N ATOM 26 H TRP A 12 0.025 -1.614 3.096 0.00 0.00 +0.150 HD ATOM 27 O LEU A 11 2.712 -2.544 4.456 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 CA TRP A 12 0.086 -2.055 5.183 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 C TRP A 12 -0.313 -3.542 5.283 0.00 0.00 +0.234 C ATOM 30 N LEU A 13 0.759 -4.392 5.498 0.00 0.00 -0.302 N ATOM 31 H LEU A 13 1.669 -3.951 5.622 0.00 0.00 +0.150 HD ATOM 32 O TRP A 12 -1.459 -3.955 5.140 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 CA LEU A 13 0.567 -5.731 6.060 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LEU A 13 -0.146 -6.706 5.078 0.00 0.00 +0.234 C ATOM 35 N GLY A 14 0.388 -6.903 3.837 0.00 0.00 -0.303 N ATOM 36 H GLY A 14 -0.138 -7.565 3.269 0.00 0.00 +0.149 HD ATOM 37 O LEU A 13 -1.107 -7.404 5.399 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 CA GLY A 14 1.523 -6.237 3.233 0.00 0.00 +0.224 C BRANCH 38 39 ATOM 39 C GLY A 14 1.981 -7.017 2.007 0.00 0.00 +0.322 C ATOM 40 O GLY A 14 1.292 -7.840 1.417 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 OXT GLY A 14 3.216 -6.679 1.565 0.00 0.00 -0.480 OA ATOM 42 HXT GLY A 14 3.589 -5.894 2.039 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 CB LEU A 13 -0.115 -5.725 7.447 0.00 0.00 +0.034 C BRANCH 43 44 ATOM 44 CG LEU A 13 0.776 -5.269 8.621 0.00 0.00 -0.015 C ATOM 45 CD2 LEU A 13 0.060 -5.560 9.943 0.00 0.00 +0.007 C ATOM 46 CD1 LEU A 13 1.160 -3.791 8.568 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 47 ATOM 47 CB TRP A 12 -1.021 -1.098 5.670 0.00 0.00 +0.069 C BRANCH 47 48 ATOM 48 CG TRP A 12 -2.100 -0.679 4.716 0.00 0.00 -0.020 A ATOM 49 CD2 TRP A 12 -2.655 0.645 4.609 0.00 0.00 +0.003 A ATOM 50 CE2 TRP A 12 -3.671 0.602 3.654 0.00 0.00 +0.047 A ATOM 51 CZ2 TRP A 12 -4.414 1.730 3.282 0.00 0.00 +0.026 A ATOM 52 CH2 TRP A 12 -4.123 2.941 3.919 0.00 0.00 +0.002 A ATOM 53 CZ3 TRP A 12 -3.134 3.013 4.893 0.00 0.00 +0.001 A ATOM 54 NE1 TRP A 12 -3.775 -0.699 3.231 0.00 0.00 -0.360 N ATOM 55 HE1 TRP A 12 -4.451 -1.038 2.561 0.00 0.00 +0.165 HD ATOM 56 CE3 TRP A 12 -2.386 1.878 5.237 0.00 0.00 +0.010 A ATOM 57 CD1 TRP A 12 -2.846 -1.473 3.876 0.00 0.00 +0.087 A ENDBRANCH 47 48 ENDBRANCH 28 47 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 58 ATOM 58 CB LEU A 11 2.182 -0.054 1.973 0.00 0.00 +0.034 C BRANCH 58 59 ATOM 59 CG LEU A 11 3.189 0.660 1.046 0.00 0.00 -0.015 C ATOM 60 CD2 LEU A 11 4.462 1.045 1.804 0.00 0.00 +0.007 C ATOM 61 CD1 LEU A 11 2.553 1.918 0.450 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 23 58 ENDBRANCH 20 23 ENDBRANCH 18 19 BRANCH 18 62 ATOM 62 CB GLU A 10 4.032 -4.463 -1.053 0.00 0.00 +0.043 C BRANCH 62 63 ATOM 63 CG GLU A 10 4.073 -5.321 -2.316 0.00 0.00 +0.123 C BRANCH 63 64 ATOM 64 CD GLU A 10 5.487 -5.452 -2.810 0.00 0.00 +0.305 C ATOM 65 OE1 GLU A 10 6.497 -5.483 -2.126 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 OE2 GLU A 10 5.563 -5.530 -4.153 0.00 0.00 -0.481 OA ATOM 67 HE2 GLU A 10 6.520 -5.630 -4.341 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 18 62 ENDBRANCH 15 18 ENDBRANCH 9 14 ENDBRANCH 6 7 BRANCH 6 68 ATOM 68 CB LEU A 8 1.323 -3.219 -6.370 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 CG LEU A 8 1.122 -2.633 -7.787 0.00 0.00 -0.015 C ATOM 70 CD2 LEU A 8 -0.162 -1.808 -7.915 0.00 0.00 +0.007 C ATOM 71 CD1 LEU A 8 2.325 -1.773 -8.178 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 6 68 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 73 ATOM 72 C LYS A 6 -2.463 -0.907 -2.901 0.00 0.00 +0.234 C ATOM 73 N GLU A 7 -2.248 -1.528 -4.107 0.00 0.00 -0.302 N ATOM 74 H GLU A 7 -1.732 -0.992 -4.806 0.00 0.00 +0.150 HD ATOM 75 O LYS A 6 -3.466 -1.102 -2.216 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA LYS A 6 -1.341 0.086 -2.520 0.00 0.00 +0.159 C BRANCH 76 78 ATOM 77 C ILE A 5 -2.069 1.940 -3.961 0.00 0.00 +0.234 C ATOM 78 N LYS A 6 -1.857 1.440 -2.679 0.00 0.00 -0.302 N ATOM 79 H LYS A 6 -2.372 1.881 -1.919 0.00 0.00 +0.150 HD ATOM 80 O ILE A 5 -1.827 1.246 -4.945 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 CA ILE A 5 -2.801 3.304 -4.012 0.00 0.00 +0.162 C BRANCH 81 82 ATOM 82 N ILE A 5 -2.389 4.131 -2.867 0.00 0.00 -0.302 N ATOM 83 H ILE A 5 -1.385 4.230 -2.716 0.00 0.00 +0.150 HD ATOM 84 C ARG A 4 -3.216 5.120 -2.376 0.00 0.00 +0.234 C ATOM 85 O ARG A 4 -4.321 5.350 -2.871 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 CA ARG A 4 -2.670 5.984 -1.214 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 N ARG A 4 -1.542 5.383 -0.519 0.00 0.00 -0.302 N ATOM 88 H ARG A 4 -0.795 4.991 -1.098 0.00 0.00 +0.150 HD ATOM 89 C ASP A 3 -1.233 5.679 0.786 0.00 0.00 +0.234 C ATOM 90 O ASP A 3 -1.892 6.444 1.488 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 CA ASP A 3 0.053 5.014 1.304 0.00 0.00 +0.169 C BRANCH 91 92 ATOM 92 N ASP A 3 0.851 6.112 1.852 0.00 0.00 -0.302 N ATOM 93 H ASP A 3 0.330 6.901 2.228 0.00 0.00 +0.150 HD ATOM 94 C LEU A 2 2.189 5.970 2.138 0.00 0.00 +0.234 C ATOM 95 O LEU A 2 2.791 4.920 1.920 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA LEU A 2 2.863 7.220 2.744 0.00 0.00 +0.159 C BRANCH 96 97 ATOM 97 N LEU A 2 3.546 6.857 3.987 0.00 0.00 -0.303 N ATOM 98 H LEU A 2 3.130 7.187 4.853 0.00 0.00 +0.149 HD ATOM 99 C GLY A 1 4.684 6.151 4.225 0.00 0.00 +0.227 C ATOM 100 O GLY A 1 5.039 6.026 5.403 0.00 0.00 -0.274 OA BRANCH 99 101 ATOM 101 CA GLY A 1 5.529 5.564 3.095 0.00 0.00 +0.174 C BRANCH 101 102 ATOM 102 N GLY A 1 6.911 6.064 3.217 0.00 0.00 -0.322 NA ATOM 103 H1 GLY A 1 6.889 7.084 3.200 0.00 0.00 +0.119 HD ATOM 104 H2 GLY A 1 7.225 5.835 4.165 0.00 0.00 +0.119 HD ENDBRANCH 101 102 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 105 ATOM 105 CB LEU A 2 3.752 7.949 1.723 0.00 0.00 +0.034 C BRANCH 105 106 ATOM 106 CG LEU A 2 3.180 9.257 1.133 0.00 0.00 -0.015 C ATOM 107 CD2 LEU A 2 3.078 10.364 2.182 0.00 0.00 +0.007 C ATOM 108 CD1 LEU A 2 1.843 9.058 0.422 0.00 0.00 +0.007 C ENDBRANCH 105 106 ENDBRANCH 96 105 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 109 ATOM 109 CB ASP A 3 -0.290 3.989 2.378 0.00 0.00 +0.152 C BRANCH 109 110 ATOM 110 CG ASP A 3 -0.915 2.764 1.779 0.00 0.00 +0.307 C ATOM 111 OD1 ASP A 3 -1.678 2.711 0.829 0.00 0.00 -0.251 OA BRANCH 110 112 ATOM 112 OD2 ASP A 3 -0.611 1.655 2.479 0.00 0.00 -0.481 OA ATOM 113 HD2 ASP A 3 -1.353 1.041 2.283 0.00 0.00 +0.295 HD ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 91 109 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 114 ATOM 114 CB ARG A 4 -2.396 7.439 -1.647 0.00 0.00 +0.033 C BRANCH 114 115 ATOM 115 CG ARG A 4 -0.951 7.774 -2.047 0.00 0.00 +0.023 C BRANCH 115 116 ATOM 116 CD ARG A 4 -0.507 7.146 -3.365 0.00 0.00 +0.115 C BRANCH 116 117 ATOM 117 NE ARG A 4 0.855 6.654 -3.278 0.00 0.00 -0.356 N ATOM 118 HE ARG A 4 1.558 7.378 -3.208 0.00 0.00 +0.162 HD BRANCH 117 119 ATOM 119 CZ ARG A 4 1.206 5.465 -2.746 0.00 0.00 +0.188 C ATOM 120 NH1 ARG A 4 0.395 4.569 -2.304 0.00 0.00 -0.269 NA ATOM 121 HH1 ARG A 4 0.962 3.776 -1.985 0.00 0.00 +0.190 HD BRANCH 119 122 ATOM 122 NH2 ARG A 4 2.542 5.315 -2.727 0.00 0.00 -0.370 N ATOM 123 HH21 ARG A 4 2.991 5.657 -3.573 0.00 0.00 +0.159 HD ATOM 124 HH22 ARG A 4 2.893 4.385 -2.516 0.00 0.00 +0.159 HD ENDBRANCH 119 122 ENDBRANCH 117 119 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 86 114 ENDBRANCH 84 86 ENDBRANCH 81 82 BRANCH 81 125 ATOM 125 CB ILE A 5 -2.654 4.066 -5.356 0.00 0.00 +0.015 C ATOM 126 CG2 ILE A 5 -1.199 4.165 -5.831 0.00 0.00 +0.010 C BRANCH 125 128 ATOM 127 CD1 ILE A 5 -5.021 3.655 -6.271 0.00 0.00 +0.004 C ATOM 128 CG1 ILE A 5 -3.525 3.482 -6.493 0.00 0.00 +0.002 C ENDBRANCH 125 128 ENDBRANCH 81 125 ENDBRANCH 77 81 ENDBRANCH 76 78 BRANCH 76 129 ATOM 129 CB LYS A 6 -0.710 -0.147 -1.131 0.00 0.00 +0.032 C BRANCH 129 130 ATOM 130 CG LYS A 6 -1.508 -0.924 -0.075 0.00 0.00 +0.003 C BRANCH 130 131 ATOM 131 CD LYS A 6 -1.483 -2.448 -0.270 0.00 0.00 +0.015 C BRANCH 131 132 ATOM 132 CE LYS A 6 -2.377 -3.147 0.748 0.00 0.00 +0.077 C BRANCH 132 133 ATOM 133 NZ LYS A 6 -2.496 -4.570 0.489 0.00 0.00 -0.330 NA ATOM 134 HZ1 LYS A 6 -2.930 -4.740 -0.418 0.00 0.00 +0.118 HD ATOM 135 HZ2 LYS A 6 -1.593 -5.025 0.498 0.00 0.00 +0.118 HD ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 76 129 ENDBRANCH 72 76 ENDBRANCH 1 73 BRANCH 1 136 ATOM 136 CB GLU A 7 -4.248 -2.184 -5.442 0.00 0.00 +0.043 C BRANCH 136 137 ATOM 137 CG GLU A 7 -5.289 -1.385 -4.658 0.00 0.00 +0.123 C BRANCH 137 138 ATOM 138 CD GLU A 7 -6.531 -1.122 -5.473 0.00 0.00 +0.305 C ATOM 139 OE1 GLU A 7 -6.605 -1.204 -6.688 0.00 0.00 -0.251 OA BRANCH 138 140 ATOM 140 OE2 GLU A 7 -7.573 -0.719 -4.703 0.00 0.00 -0.481 OA ATOM 141 HE2 GLU A 7 -7.350 -0.666 -3.752 0.00 0.00 +0.295 HD ENDBRANCH 138 140 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 1 136 TORSDOF 62