REMARK Name = BDB055188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LEU A 8 0.583 1.568 5.885 0.00 0.00 +0.234 C ATOM 2 N TRP A 9 1.500 0.596 6.187 0.00 0.00 -0.302 N ATOM 3 H TRP A 9 2.397 0.726 5.725 0.00 0.00 +0.150 HD ATOM 4 O LEU A 8 -0.378 1.868 6.598 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 CA TRP A 9 1.629 -0.120 7.463 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C TRP A 9 2.466 -1.374 7.122 0.00 0.00 +0.234 C ATOM 7 N LYS A 10 3.825 -1.364 7.252 0.00 0.00 -0.302 N ATOM 8 H LYS A 10 4.239 -2.213 6.871 0.00 0.00 +0.150 HD ATOM 9 O TRP A 9 1.966 -2.390 6.620 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 CA LYS A 10 4.723 -0.282 7.655 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 C LYS A 10 4.997 0.552 6.375 0.00 0.00 +0.234 C ATOM 12 N LEU A 11 6.237 0.452 5.791 0.00 0.00 -0.302 N ATOM 13 H LEU A 11 6.888 -0.242 6.135 0.00 0.00 +0.150 HD ATOM 14 O LYS A 10 4.092 1.217 5.857 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 CA LEU A 11 6.423 0.774 4.376 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 C LEU A 11 6.356 -0.621 3.719 0.00 0.00 +0.234 C ATOM 17 N LEU A 12 5.131 -0.970 3.185 0.00 0.00 -0.302 N ATOM 18 H LEU A 12 4.544 -0.232 2.807 0.00 0.00 +0.150 HD ATOM 19 O LEU A 11 7.268 -1.439 3.844 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 CA LEU A 12 4.952 -2.307 2.634 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LEU A 12 5.474 -2.372 1.175 0.00 0.00 +0.237 C ATOM 22 N PRO A 13 6.128 -3.530 0.784 0.00 0.00 -0.288 N ATOM 23 CA PRO A 13 6.831 -3.594 -0.499 0.00 0.00 +0.162 C ATOM 24 CB PRO A 13 7.971 -4.590 -0.255 0.00 0.00 +0.033 C ATOM 25 CG PRO A 13 7.393 -5.527 0.797 0.00 0.00 +0.021 C ATOM 26 CD PRO A 13 6.599 -4.578 1.680 0.00 0.00 +0.109 C ATOM 27 O LEU A 12 5.325 -1.429 0.388 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 28 C PRO A 13 5.903 -4.064 -1.635 0.00 0.00 +0.234 C ATOM 29 N GLU A 14 5.115 -3.065 -2.177 0.00 0.00 -0.302 N ATOM 30 H GLU A 14 5.258 -2.124 -1.821 0.00 0.00 +0.150 HD ATOM 31 O PRO A 13 5.854 -5.226 -2.037 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 CA GLU A 14 4.496 -3.261 -3.485 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C GLU A 14 5.583 -3.133 -4.585 0.00 0.00 +0.234 C ATOM 34 N ASN A 15 5.146 -3.405 -5.864 0.00 0.00 -0.300 N ATOM 35 H ASN A 15 4.156 -3.527 -6.066 0.00 0.00 +0.150 HD ATOM 36 O GLU A 14 6.770 -2.897 -4.351 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 CA ASN A 15 6.087 -3.583 -6.979 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 C ASN A 15 5.281 -3.499 -8.274 0.00 0.00 +0.326 C ATOM 39 O ASN A 15 4.093 -3.216 -8.351 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 OXT ASN A 15 6.004 -3.733 -9.386 0.00 0.00 -0.479 OA ATOM 41 HXT ASN A 15 5.380 -3.617 -10.132 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 CB ASN A 15 6.805 -4.935 -6.873 0.00 0.00 +0.129 C BRANCH 42 43 ATOM 43 CG ASN A 15 8.304 -4.754 -6.932 0.00 0.00 +0.213 C ATOM 44 OD1 ASN A 15 9.000 -5.171 -7.849 0.00 0.00 -0.276 OA ATOM 45 ND2 ASN A 15 8.848 -4.105 -5.864 0.00 0.00 -0.329 N ATOM 46 HD21 ASN A 15 8.265 -3.646 -5.162 0.00 0.00 +0.145 HD ATOM 47 HD22 ASN A 15 9.839 -3.909 -5.872 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 14 3.313 -2.303 -3.671 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 CG GLU A 14 2.102 -2.804 -2.881 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 CD GLU A 14 1.008 -1.783 -2.730 0.00 0.00 +0.305 C ATOM 51 OE1 GLU A 14 -0.172 -1.988 -2.965 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 OE2 GLU A 14 1.445 -0.625 -2.195 0.00 0.00 -0.481 OA ATOM 53 HE2 GLU A 14 0.637 -0.094 -1.979 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 12 3.545 -2.877 2.854 0.00 0.00 +0.034 C BRANCH 54 55 ATOM 55 CG LEU A 12 2.322 -2.031 2.438 0.00 0.00 -0.015 C ATOM 56 CD2 LEU A 12 1.054 -2.708 2.969 0.00 0.00 +0.007 C ATOM 57 CD1 LEU A 12 2.215 -1.863 0.920 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 11 7.799 1.397 4.108 0.00 0.00 +0.034 C BRANCH 58 59 ATOM 59 CG LEU A 11 8.047 2.820 4.666 0.00 0.00 -0.015 C ATOM 60 CD2 LEU A 11 6.916 3.796 4.339 0.00 0.00 +0.007 C ATOM 61 CD1 LEU A 11 8.327 2.826 6.170 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 10 5.943 -0.886 8.369 0.00 0.00 +0.032 C BRANCH 62 63 ATOM 63 CG LYS A 10 6.764 0.160 9.134 0.00 0.00 +0.003 C BRANCH 63 64 ATOM 64 CD LYS A 10 8.185 -0.309 9.463 0.00 0.00 +0.015 C BRANCH 64 65 ATOM 65 CE LYS A 10 8.253 -1.605 10.274 0.00 0.00 +0.077 C BRANCH 65 66 ATOM 66 NZ LYS A 10 9.648 -1.986 10.466 0.00 0.00 -0.330 NA ATOM 67 HZ1 LYS A 10 10.129 -1.307 11.053 0.00 0.00 +0.118 HD ATOM 68 HZ2 LYS A 10 9.717 -2.901 10.914 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 9 0.331 -0.539 8.170 0.00 0.00 +0.069 C BRANCH 69 70 ATOM 70 CG TRP A 9 0.612 -1.272 9.455 0.00 0.00 -0.020 A ATOM 71 CD2 TRP A 9 1.184 -0.736 10.658 0.00 0.00 +0.003 A ATOM 72 CE2 TRP A 9 1.338 -1.793 11.555 0.00 0.00 +0.047 A ATOM 73 CZ2 TRP A 9 1.909 -1.637 12.827 0.00 0.00 +0.026 A ATOM 74 CH2 TRP A 9 2.315 -0.355 13.197 0.00 0.00 +0.002 A ATOM 75 CZ3 TRP A 9 2.164 0.726 12.332 0.00 0.00 +0.001 A ATOM 76 NE1 TRP A 9 0.855 -2.923 10.938 0.00 0.00 -0.360 N ATOM 77 HE1 TRP A 9 0.831 -3.840 11.359 0.00 0.00 +0.165 HD ATOM 78 CE3 TRP A 9 1.603 0.551 11.060 0.00 0.00 +0.010 A ATOM 79 CD1 TRP A 9 0.400 -2.618 9.683 0.00 0.00 +0.087 A ENDBRANCH 69 70 ENDBRANCH 5 69 ENDBRANCH 2 5 BRANCH 1 80 ATOM 80 CA LEU A 8 0.914 2.355 4.597 0.00 0.00 +0.159 C BRANCH 80 81 ATOM 81 N LEU A 8 -0.285 2.534 3.790 0.00 0.00 -0.302 N ATOM 82 H LEU A 8 -0.998 3.149 4.151 0.00 0.00 +0.150 HD ATOM 83 C ASP A 7 -0.558 1.679 2.748 0.00 0.00 +0.234 C ATOM 84 O ASP A 7 0.083 0.652 2.540 0.00 0.00 -0.274 OA BRANCH 83 85 ATOM 85 CA ASP A 7 -1.715 2.110 1.828 0.00 0.00 +0.169 C BRANCH 85 86 ATOM 86 N ASP A 7 -1.547 1.409 0.549 0.00 0.00 -0.302 N ATOM 87 H ASP A 7 -1.300 0.428 0.693 0.00 0.00 +0.150 HD ATOM 88 C SER A 6 -0.896 1.859 -0.561 0.00 0.00 +0.236 C ATOM 89 O SER A 6 -0.264 1.016 -1.212 0.00 0.00 -0.274 OA BRANCH 88 90 ATOM 90 CA SER A 6 -1.098 3.288 -1.131 0.00 0.00 +0.184 C BRANCH 90 91 ATOM 91 N SER A 6 -2.454 3.361 -1.686 0.00 0.00 -0.301 N ATOM 92 H SER A 6 -3.218 3.337 -1.018 0.00 0.00 +0.150 HD ATOM 93 C PHE A 5 -2.677 2.937 -2.980 0.00 0.00 +0.234 C ATOM 94 O PHE A 5 -1.745 2.642 -3.732 0.00 0.00 -0.274 OA BRANCH 93 95 ATOM 95 CA PHE A 5 -4.147 2.888 -3.450 0.00 0.00 +0.163 C BRANCH 95 96 ATOM 96 N PHE A 5 -4.153 2.434 -4.834 0.00 0.00 -0.302 N ATOM 97 H PHE A 5 -3.465 1.712 -5.077 0.00 0.00 +0.150 HD ATOM 98 C THR A 4 -4.919 2.942 -5.844 0.00 0.00 +0.236 C ATOM 99 O THR A 4 -5.691 3.888 -5.697 0.00 0.00 -0.274 OA BRANCH 98 100 ATOM 100 CA THR A 4 -4.806 2.141 -7.165 0.00 0.00 +0.187 C BRANCH 100 101 ATOM 101 N THR A 4 -5.563 2.793 -8.237 0.00 0.00 -0.300 N ATOM 102 H THR A 4 -5.440 3.799 -8.316 0.00 0.00 +0.150 HD ATOM 103 C GLU A 3 -6.650 2.349 -8.926 0.00 0.00 +0.234 C ATOM 104 O GLU A 3 -7.236 3.164 -9.642 0.00 0.00 -0.274 OA BRANCH 103 105 ATOM 105 CA GLU A 3 -7.157 0.892 -8.773 0.00 0.00 +0.159 C BRANCH 105 106 ATOM 106 N GLU A 3 -8.388 0.711 -9.550 0.00 0.00 -0.302 N ATOM 107 H GLU A 3 -8.301 0.532 -10.544 0.00 0.00 +0.150 HD ATOM 108 C GLN A 2 -9.650 1.137 -9.248 0.00 0.00 +0.234 C ATOM 109 O GLN A 2 -10.507 1.010 -10.129 0.00 0.00 -0.274 OA BRANCH 108 110 ATOM 110 CA GLN A 2 -9.970 1.678 -7.828 0.00 0.00 +0.159 C BRANCH 110 111 ATOM 111 N GLN A 2 -11.087 2.616 -7.902 0.00 0.00 -0.303 N ATOM 112 H GLN A 2 -10.891 3.549 -8.265 0.00 0.00 +0.149 HD ATOM 113 C SER A 1 -12.404 2.252 -8.102 0.00 0.00 +0.233 C ATOM 114 O SER A 1 -12.867 1.149 -7.829 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 CA SER A 1 -13.263 3.397 -8.693 0.00 0.00 +0.163 C BRANCH 115 116 ATOM 116 N SER A 1 -12.427 4.613 -8.952 0.00 0.00 -0.318 NA ATOM 117 H1 SER A 1 -13.064 5.374 -9.185 0.00 0.00 +0.119 HD ATOM 118 H2 SER A 1 -11.975 4.421 -9.861 0.00 0.00 +0.119 HD ENDBRANCH 115 116 BRANCH 115 119 ATOM 119 CB SER A 1 -13.914 2.910 -10.002 0.00 0.00 +0.183 C BRANCH 119 120 ATOM 120 OG SER A 1 -12.975 3.045 -11.074 0.00 0.00 -0.393 OA ATOM 121 H SER A 1 -13.065 2.255 -11.643 0.00 0.00 +0.209 HD ENDBRANCH 119 120 ENDBRANCH 115 119 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 122 ATOM 122 CB GLN A 2 -10.109 0.610 -6.732 0.00 0.00 +0.041 C BRANCH 122 123 ATOM 123 CG GLN A 2 -10.430 -0.806 -7.219 0.00 0.00 +0.098 C BRANCH 123 124 ATOM 124 CD GLN A 2 -10.390 -1.763 -6.054 0.00 0.00 +0.211 C ATOM 125 OE1 GLN A 2 -9.352 -2.319 -5.707 0.00 0.00 -0.276 OA ATOM 126 NE2 GLN A 2 -11.559 -1.917 -5.376 0.00 0.00 -0.329 N ATOM 127 HE21 GLN A 2 -12.402 -1.425 -5.644 0.00 0.00 +0.145 HD ATOM 128 HE22 GLN A 2 -11.587 -2.559 -4.598 0.00 0.00 +0.145 HD ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 110 122 ENDBRANCH 108 110 ENDBRANCH 105 106 BRANCH 105 129 ATOM 129 CB GLU A 3 -6.141 -0.187 -9.181 0.00 0.00 +0.043 C BRANCH 129 130 ATOM 130 CG GLU A 3 -5.535 -0.018 -10.574 0.00 0.00 +0.123 C BRANCH 130 131 ATOM 131 CD GLU A 3 -4.301 -0.877 -10.685 0.00 0.00 +0.305 C ATOM 132 OE1 GLU A 3 -3.193 -0.502 -10.336 0.00 0.00 -0.251 OA BRANCH 131 133 ATOM 133 OE2 GLU A 3 -4.551 -2.140 -11.090 0.00 0.00 -0.481 OA ATOM 134 HE2 GLU A 3 -5.488 -2.329 -11.302 0.00 0.00 +0.295 HD ENDBRANCH 131 133 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 105 129 ENDBRANCH 103 105 ENDBRANCH 100 101 BRANCH 100 135 ATOM 135 CB THR A 4 -3.352 1.863 -7.604 0.00 0.00 +0.141 C ATOM 136 CG2 THR A 4 -2.492 3.110 -7.761 0.00 0.00 +0.040 C BRANCH 135 137 ATOM 137 OG1 THR A 4 -2.734 0.965 -6.677 0.00 0.00 -0.390 OA ATOM 138 HG1 THR A 4 -1.887 0.678 -7.070 0.00 0.00 +0.210 HD ENDBRANCH 135 137 ENDBRANCH 100 135 ENDBRANCH 98 100 ENDBRANCH 95 96 BRANCH 95 139 ATOM 139 CB PHE A 5 -5.062 2.003 -2.578 0.00 0.00 +0.067 C BRANCH 139 140 ATOM 140 CG PHE A 5 -4.986 0.507 -2.828 0.00 0.00 -0.045 A ATOM 141 CD2 PHE A 5 -3.776 -0.195 -2.768 0.00 0.00 +0.004 A ATOM 142 CE2 PHE A 5 -3.739 -1.567 -3.028 0.00 0.00 +0.000 A ATOM 143 CZ PHE A 5 -4.909 -2.256 -3.334 0.00 0.00 +0.000 A ATOM 144 CE1 PHE A 5 -6.122 -1.576 -3.376 0.00 0.00 +0.000 A ATOM 145 CD1 PHE A 5 -6.160 -0.202 -3.124 0.00 0.00 +0.004 A ENDBRANCH 139 140 ENDBRANCH 95 139 ENDBRANCH 93 95 ENDBRANCH 90 91 BRANCH 90 146 ATOM 146 CB SER A 6 -0.786 4.492 -0.247 0.00 0.00 +0.187 C BRANCH 146 147 ATOM 147 OG SER A 6 0.389 4.317 0.529 0.00 0.00 -0.393 OA ATOM 148 H SER A 6 1.155 4.388 -0.070 0.00 0.00 +0.209 HD ENDBRANCH 146 147 ENDBRANCH 90 146 ENDBRANCH 88 90 ENDBRANCH 85 86 BRANCH 85 149 ATOM 149 CB ASP A 7 -3.068 1.804 2.448 0.00 0.00 +0.152 C BRANCH 149 150 ATOM 150 CG ASP A 7 -4.020 2.894 2.055 0.00 0.00 +0.307 C ATOM 151 OD1 ASP A 7 -4.194 3.328 0.927 0.00 0.00 -0.251 OA BRANCH 150 152 ATOM 152 OD2 ASP A 7 -4.695 3.397 3.104 0.00 0.00 -0.481 OA ATOM 153 HD2 ASP A 7 -5.300 4.079 2.748 0.00 0.00 +0.295 HD ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 85 149 ENDBRANCH 83 85 ENDBRANCH 80 81 BRANCH 80 154 ATOM 154 CB LEU A 8 1.551 3.694 5.005 0.00 0.00 +0.034 C BRANCH 154 156 ATOM 155 CD1 LEU A 8 0.743 5.602 3.518 0.00 0.00 +0.007 C ATOM 156 CG LEU A 8 1.889 4.624 3.820 0.00 0.00 -0.015 C ATOM 157 CD2 LEU A 8 3.154 5.434 4.123 0.00 0.00 +0.007 C ENDBRANCH 154 156 ENDBRANCH 80 154 ENDBRANCH 1 80 TORSDOF 67