REMARK Name = BDB060488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LEU A 7 4.619 1.298 -3.427 0.00 0.00 +0.234 C ATOM 2 N TRP A 8 5.264 0.441 -2.586 0.00 0.00 -0.302 N ATOM 3 H TRP A 8 6.212 0.771 -2.395 0.00 0.00 +0.150 HD ATOM 4 O LEU A 7 5.247 2.297 -3.787 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 CA TRP A 8 5.000 -0.948 -2.121 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C TRP A 8 5.867 -1.057 -0.840 0.00 0.00 +0.234 C ATOM 7 N LYS A 9 5.317 -0.726 0.373 0.00 0.00 -0.302 N ATOM 8 H LYS A 9 6.085 -0.394 0.957 0.00 0.00 +0.150 HD ATOM 9 O TRP A 8 7.093 -1.196 -0.889 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 CA LYS A 9 4.460 -1.597 1.189 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LYS A 9 4.309 -0.919 2.585 0.00 0.00 +0.234 C ATOM 12 N LEU A 10 3.076 -1.046 3.207 0.00 0.00 -0.302 N ATOM 13 H LEU A 10 2.491 -1.802 2.880 0.00 0.00 +0.150 HD ATOM 14 O LYS A 9 5.256 -0.324 3.099 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA LEU A 10 2.876 -0.663 4.631 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LEU A 10 1.365 -0.674 4.974 0.00 0.00 +0.234 C ATOM 17 N LEU A 11 0.599 -0.033 4.024 0.00 0.00 -0.302 N ATOM 18 H LEU A 11 1.003 0.082 3.104 0.00 0.00 +0.150 HD ATOM 19 O LEU A 10 0.923 -1.014 6.063 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 CA LEU A 11 -0.810 0.328 4.202 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LEU A 11 -1.615 -0.571 3.239 0.00 0.00 +0.237 C ATOM 22 N PRO A 12 -2.934 -0.820 3.543 0.00 0.00 -0.288 N ATOM 23 CA PRO A 12 -3.851 -1.375 2.554 0.00 0.00 +0.162 C ATOM 24 CB PRO A 12 -4.866 -2.167 3.383 0.00 0.00 +0.033 C ATOM 25 CG PRO A 12 -4.891 -1.425 4.718 0.00 0.00 +0.021 C ATOM 26 CD PRO A 12 -3.444 -0.998 4.895 0.00 0.00 +0.109 C ATOM 27 O LEU A 11 -1.115 -0.949 2.177 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 28 C PRO A 12 -4.594 -0.264 1.769 0.00 0.00 +0.234 C ATOM 29 N GLU A 13 -4.962 -0.637 0.498 0.00 0.00 -0.302 N ATOM 30 H GLU A 13 -4.352 -1.291 0.003 0.00 0.00 +0.150 HD ATOM 31 O PRO A 12 -4.933 0.804 2.269 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 CA GLU A 13 -6.045 0.003 -0.246 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C GLU A 13 -6.478 -1.005 -1.326 0.00 0.00 +0.234 C ATOM 34 N ASN A 14 -5.645 -1.391 -2.338 0.00 0.00 -0.300 N ATOM 35 H ASN A 14 -6.136 -2.036 -2.951 0.00 0.00 +0.150 HD ATOM 36 O GLU A 13 -7.577 -1.563 -1.257 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 CA ASN A 14 -4.414 -0.775 -2.856 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 C ASN A 14 -4.715 0.172 -4.019 0.00 0.00 +0.326 C ATOM 39 O ASN A 14 -5.737 0.092 -4.697 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 OXT ASN A 14 -3.751 1.092 -4.258 0.00 0.00 -0.479 OA ATOM 41 HXT ASN A 14 -2.994 1.121 -3.625 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 CB ASN A 14 -3.405 -1.822 -3.279 0.00 0.00 +0.129 C BRANCH 42 43 ATOM 43 CG ASN A 14 -3.479 -2.383 -4.684 0.00 0.00 +0.213 C ATOM 44 OD1 ASN A 14 -2.463 -2.549 -5.355 0.00 0.00 -0.276 OA ATOM 45 ND2 ASN A 14 -4.674 -2.833 -5.146 0.00 0.00 -0.329 N ATOM 46 HD21 ASN A 14 -4.650 -3.238 -6.079 0.00 0.00 +0.145 HD ATOM 47 HD22 ASN A 14 -5.572 -2.491 -4.833 0.00 0.00 +0.145 HD ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 CB GLU A 13 -5.740 1.416 -0.751 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 CG GLU A 13 -6.837 1.964 -1.672 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 CD GLU A 13 -6.457 3.222 -2.406 0.00 0.00 +0.305 C ATOM 51 OE1 GLU A 13 -7.227 4.102 -2.756 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 OE2 GLU A 13 -5.170 3.268 -2.798 0.00 0.00 -0.481 OA ATOM 53 HE2 GLU A 13 -5.158 3.997 -3.454 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 32 48 ENDBRANCH 29 32 ENDBRANCH 23 28 ENDBRANCH 20 21 BRANCH 20 54 ATOM 54 CB LEU A 11 -0.999 1.801 3.770 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 CG LEU A 11 -1.421 2.831 4.832 0.00 0.00 -0.015 C ATOM 56 CD2 LEU A 11 -2.934 2.885 5.031 0.00 0.00 +0.007 C ATOM 57 CD1 LEU A 11 -0.695 2.671 6.166 0.00 0.00 +0.007 C ENDBRANCH 54 55 ENDBRANCH 20 54 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 58 ATOM 58 CB LEU A 10 3.370 0.763 4.986 0.00 0.00 +0.034 C BRANCH 58 59 ATOM 59 CG LEU A 10 4.500 0.795 6.034 0.00 0.00 -0.015 C ATOM 60 CD2 LEU A 10 5.041 2.222 6.179 0.00 0.00 +0.007 C ATOM 61 CD1 LEU A 10 4.027 0.293 7.402 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 15 58 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 62 ATOM 62 CB LYS A 9 5.028 -3.019 1.382 0.00 0.00 +0.032 C BRANCH 62 63 ATOM 63 CG LYS A 9 6.455 -3.065 1.955 0.00 0.00 +0.003 C BRANCH 63 64 ATOM 64 CD LYS A 9 6.969 -4.502 2.115 0.00 0.00 +0.015 C BRANCH 64 65 ATOM 65 CE LYS A 9 8.440 -4.544 2.553 0.00 0.00 +0.077 C BRANCH 65 66 ATOM 66 NZ LYS A 9 9.338 -4.282 1.436 0.00 0.00 -0.330 NA ATOM 67 HZ1 LYS A 9 9.098 -3.396 0.982 0.00 0.00 +0.118 HD ATOM 68 HZ2 LYS A 9 10.296 -4.163 1.773 0.00 0.00 +0.118 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 10 62 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 69 ATOM 69 CB TRP A 8 5.523 -1.964 -3.172 0.00 0.00 +0.069 C BRANCH 69 70 ATOM 70 CG TRP A 8 4.637 -3.150 -3.439 0.00 0.00 -0.020 A ATOM 71 CD2 TRP A 8 4.369 -3.704 -4.740 0.00 0.00 +0.003 A ATOM 72 CE2 TRP A 8 3.515 -4.793 -4.569 0.00 0.00 +0.047 A ATOM 73 CZ2 TRP A 8 3.008 -5.545 -5.637 0.00 0.00 +0.026 A ATOM 74 CH2 TRP A 8 3.402 -5.181 -6.928 0.00 0.00 +0.002 A ATOM 75 CZ3 TRP A 8 4.275 -4.118 -7.137 0.00 0.00 +0.001 A ATOM 76 NE1 TRP A 8 3.319 -4.945 -3.217 0.00 0.00 -0.360 N ATOM 77 HE1 TRP A 8 2.732 -5.664 -2.808 0.00 0.00 +0.165 HD ATOM 78 CE3 TRP A 8 4.764 -3.373 -6.055 0.00 0.00 +0.010 A ATOM 79 CD1 TRP A 8 3.988 -3.961 -2.528 0.00 0.00 +0.087 A ENDBRANCH 69 70 ENDBRANCH 5 69 ENDBRANCH 2 5 BRANCH 1 80 ATOM 80 CA LEU A 7 3.154 1.064 -3.858 0.00 0.00 +0.159 C BRANCH 80 81 ATOM 81 N LEU A 7 2.581 2.301 -4.417 0.00 0.00 -0.302 N ATOM 82 H LEU A 7 2.388 2.320 -5.416 0.00 0.00 +0.150 HD ATOM 83 C ASP A 6 2.071 3.313 -3.639 0.00 0.00 +0.234 C ATOM 84 O ASP A 6 2.373 3.464 -2.458 0.00 0.00 -0.274 OA BRANCH 83 85 ATOM 85 CA ASP A 6 1.007 4.191 -4.346 0.00 0.00 +0.169 C BRANCH 85 86 ATOM 86 N ASP A 6 0.148 4.792 -3.300 0.00 0.00 -0.302 N ATOM 87 H ASP A 6 -0.219 4.114 -2.643 0.00 0.00 +0.150 HD ATOM 88 C SER A 5 0.298 6.069 -2.799 0.00 0.00 +0.236 C ATOM 89 O SER A 5 0.973 6.928 -3.360 0.00 0.00 -0.274 OA BRANCH 88 90 ATOM 90 CA SER A 5 -0.579 6.392 -1.563 0.00 0.00 +0.184 C BRANCH 90 91 ATOM 91 N SER A 5 -0.339 5.432 -0.468 0.00 0.00 -0.301 N ATOM 92 H SER A 5 0.432 5.698 0.136 0.00 0.00 +0.150 HD ATOM 93 C PHE A 4 -1.221 4.623 0.175 0.00 0.00 +0.234 C ATOM 94 O PHE A 4 -0.931 4.244 1.319 0.00 0.00 -0.274 OA BRANCH 93 95 ATOM 95 CA PHE A 4 -2.443 4.036 -0.554 0.00 0.00 +0.163 C BRANCH 95 96 ATOM 96 N PHE A 4 -2.277 2.581 -0.333 0.00 0.00 -0.302 N ATOM 97 H PHE A 4 -2.208 2.372 0.659 0.00 0.00 +0.150 HD ATOM 98 C ARG A 3 -1.457 1.820 -1.151 0.00 0.00 +0.234 C ATOM 99 O ARG A 3 -1.478 1.886 -2.375 0.00 0.00 -0.274 OA BRANCH 98 100 ATOM 100 CA ARG A 3 -0.352 1.060 -0.349 0.00 0.00 +0.159 C BRANCH 100 101 ATOM 101 N ARG A 3 -0.015 -0.278 -0.840 0.00 0.00 -0.302 N ATOM 102 H ARG A 3 0.964 -0.505 -0.789 0.00 0.00 +0.150 HD ATOM 103 C GLU A 2 -0.882 -1.323 -0.639 0.00 0.00 +0.234 C ATOM 104 O GLU A 2 -2.110 -1.184 -0.590 0.00 0.00 -0.274 OA BRANCH 103 105 ATOM 105 CA GLU A 2 -0.181 -2.687 -0.399 0.00 0.00 +0.159 C BRANCH 105 106 ATOM 106 N GLU A 2 -1.214 -3.641 -0.057 0.00 0.00 -0.303 N ATOM 107 H GLU A 2 -2.135 -3.231 0.009 0.00 0.00 +0.149 HD ATOM 108 C GLN A 1 -0.972 -4.768 0.693 0.00 0.00 +0.230 C ATOM 109 O GLN A 1 0.169 -5.140 0.962 0.00 0.00 -0.274 OA BRANCH 108 110 ATOM 110 CA GLN A 1 -2.229 -5.423 1.332 0.00 0.00 +0.138 C BRANCH 110 111 ATOM 111 N GLN A 1 -2.351 -4.899 2.706 0.00 0.00 -0.320 NA ATOM 112 H1 GLN A 1 -2.082 -3.912 2.712 0.00 0.00 +0.119 HD ATOM 113 H2 GLN A 1 -1.616 -5.351 3.265 0.00 0.00 +0.119 HD ENDBRANCH 110 111 BRANCH 110 114 ATOM 114 CB GLN A 1 -3.528 -5.186 0.539 0.00 0.00 +0.037 C BRANCH 114 115 ATOM 115 CG GLN A 1 -4.738 -5.936 1.086 0.00 0.00 +0.097 C BRANCH 115 116 ATOM 116 CD GLN A 1 -5.929 -5.685 0.190 0.00 0.00 +0.211 C ATOM 117 OE1 GLN A 1 -5.884 -5.761 -1.034 0.00 0.00 -0.276 OA ATOM 118 NE2 GLN A 1 -7.086 -5.370 0.836 0.00 0.00 -0.329 N ATOM 119 HE21 GLN A 1 -7.152 -5.205 1.830 0.00 0.00 +0.145 HD ATOM 120 HE22 GLN A 1 -7.904 -5.179 0.268 0.00 0.00 +0.145 HD ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 110 114 ENDBRANCH 108 110 ENDBRANCH 105 106 BRANCH 105 121 ATOM 121 CB GLU A 2 0.748 -3.146 -1.526 0.00 0.00 +0.043 C BRANCH 121 122 ATOM 122 CG GLU A 2 0.046 -3.511 -2.825 0.00 0.00 +0.123 C BRANCH 122 123 ATOM 123 CD GLU A 2 -0.350 -4.961 -2.864 0.00 0.00 +0.305 C ATOM 124 OE1 GLU A 2 0.420 -5.907 -2.850 0.00 0.00 -0.251 OA BRANCH 123 125 ATOM 125 OE2 GLU A 2 -1.683 -5.136 -2.906 0.00 0.00 -0.481 OA ATOM 126 HE2 GLU A 2 -1.813 -6.101 -3.008 0.00 0.00 +0.295 HD ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 105 121 ENDBRANCH 103 105 ENDBRANCH 100 101 BRANCH 100 127 ATOM 127 CB ARG A 3 0.917 1.918 -0.427 0.00 0.00 +0.033 C BRANCH 127 128 ATOM 128 CG ARG A 3 1.940 1.702 0.687 0.00 0.00 +0.023 C BRANCH 128 129 ATOM 129 CD ARG A 3 3.214 2.504 0.390 0.00 0.00 +0.115 C BRANCH 129 130 ATOM 130 NE ARG A 3 4.199 2.260 1.415 0.00 0.00 -0.356 N ATOM 131 HE ARG A 3 3.900 2.539 2.347 0.00 0.00 +0.162 HD BRANCH 130 132 ATOM 132 CZ ARG A 3 5.529 2.438 1.273 0.00 0.00 +0.188 C ATOM 133 NH1 ARG A 3 6.198 2.738 0.225 0.00 0.00 -0.269 NA ATOM 134 HH1 ARG A 3 5.573 2.897 -0.569 0.00 0.00 +0.190 HD BRANCH 132 135 ATOM 135 NH2 ARG A 3 6.178 2.219 2.437 0.00 0.00 -0.370 N ATOM 136 HH21 ARG A 3 7.177 2.188 2.259 0.00 0.00 +0.159 HD ATOM 137 HH22 ARG A 3 5.875 1.363 2.894 0.00 0.00 +0.159 HD ENDBRANCH 132 135 ENDBRANCH 130 132 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 100 127 ENDBRANCH 98 100 ENDBRANCH 95 96 BRANCH 95 138 ATOM 138 CB PHE A 4 -3.736 4.492 0.127 0.00 0.00 +0.067 C BRANCH 138 139 ATOM 139 CG PHE A 4 -3.974 5.979 0.189 0.00 0.00 -0.045 A ATOM 140 CD2 PHE A 4 -4.419 6.686 -0.934 0.00 0.00 +0.004 A ATOM 141 CE2 PHE A 4 -4.713 8.047 -0.836 0.00 0.00 +0.000 A ATOM 142 CZ PHE A 4 -4.573 8.708 0.387 0.00 0.00 +0.000 A ATOM 143 CE1 PHE A 4 -4.115 8.019 1.503 0.00 0.00 +0.000 A ATOM 144 CD1 PHE A 4 -3.819 6.658 1.406 0.00 0.00 +0.004 A ENDBRANCH 138 139 ENDBRANCH 95 138 ENDBRANCH 93 95 ENDBRANCH 90 91 BRANCH 90 145 ATOM 145 CB SER A 5 -0.282 7.827 -1.087 0.00 0.00 +0.187 C BRANCH 145 146 ATOM 146 OG SER A 5 -0.927 8.117 0.150 0.00 0.00 -0.393 OA ATOM 147 H SER A 5 -1.890 8.055 0.020 0.00 0.00 +0.209 HD ENDBRANCH 145 146 ENDBRANCH 90 145 ENDBRANCH 88 90 ENDBRANCH 85 86 BRANCH 85 148 ATOM 148 CB ASP A 6 1.627 5.157 -5.359 0.00 0.00 +0.152 C BRANCH 148 149 ATOM 149 CG ASP A 6 1.866 4.466 -6.678 0.00 0.00 +0.307 C ATOM 150 OD1 ASP A 6 1.820 3.258 -6.844 0.00 0.00 -0.251 OA BRANCH 149 151 ATOM 151 OD2 ASP A 6 2.131 5.324 -7.687 0.00 0.00 -0.481 OA ATOM 152 HD2 ASP A 6 2.224 6.258 -7.415 0.00 0.00 +0.295 HD ENDBRANCH 149 151 ENDBRANCH 148 149 ENDBRANCH 85 148 ENDBRANCH 83 85 ENDBRANCH 80 81 BRANCH 80 153 ATOM 153 CB LEU A 7 3.008 -0.081 -4.876 0.00 0.00 +0.034 C BRANCH 153 155 ATOM 154 CD1 LEU A 7 0.461 -0.194 -4.593 0.00 0.00 +0.007 C ATOM 155 CG LEU A 7 1.629 -0.205 -5.576 0.00 0.00 -0.015 C ATOM 156 CD2 LEU A 7 1.577 -1.459 -6.454 0.00 0.00 +0.007 C ENDBRANCH 153 155 ENDBRANCH 80 153 ENDBRANCH 1 80 TORSDOF 67