REMARK Name = BDB061753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N GLU A 10 -4.254 -3.946 -1.956 0.00 0.00 -0.302 N ATOM 2 H GLU A 10 -4.849 -3.751 -1.157 0.00 0.00 +0.150 HD ATOM 3 C ASN A 9 -3.500 -5.061 -1.757 0.00 0.00 +0.234 C ATOM 4 O ASN A 9 -3.671 -5.684 -0.702 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA GLU A 10 -4.121 -2.908 -2.986 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N PHE A 11 -5.586 -1.266 -1.902 0.00 0.00 -0.302 N ATOM 7 H PHE A 11 -6.186 -2.059 -1.705 0.00 0.00 +0.150 HD ATOM 8 C GLU A 10 -4.295 -1.534 -2.291 0.00 0.00 +0.234 C ATOM 9 O GLU A 10 -3.356 -0.766 -2.092 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 CA PHE A 11 -5.979 -0.019 -1.245 0.00 0.00 +0.163 C BRANCH 10 13 ATOM 11 N ASP A 12 -5.467 0.732 1.025 0.00 0.00 -0.302 N ATOM 12 H ASP A 12 -4.673 1.252 0.641 0.00 0.00 +0.150 HD ATOM 13 C PHE A 11 -5.995 -0.283 0.265 0.00 0.00 +0.234 C ATOM 14 O PHE A 11 -6.525 -1.285 0.747 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 CA ASP A 12 -5.727 0.842 2.465 0.00 0.00 +0.169 C BRANCH 15 18 ATOM 16 N PHE A 13 -5.702 3.249 1.956 0.00 0.00 -0.302 N ATOM 17 H PHE A 13 -6.335 2.939 1.217 0.00 0.00 +0.150 HD ATOM 18 C ASP A 12 -5.400 2.289 2.905 0.00 0.00 +0.234 C ATOM 19 O ASP A 12 -4.979 2.567 4.022 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA PHE A 13 -5.652 4.697 2.225 0.00 0.00 +0.163 C BRANCH 20 23 ATOM 21 N MET A 14 -5.125 5.070 -0.134 0.00 0.00 -0.302 N ATOM 22 H MET A 14 -4.630 4.189 -0.001 0.00 0.00 +0.150 HD ATOM 23 C PHE A 13 -5.983 5.402 0.894 0.00 0.00 +0.234 C ATOM 24 O PHE A 13 -6.906 6.201 0.779 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 CA MET A 14 -5.345 5.497 -1.519 0.00 0.00 +0.160 C BRANCH 25 26 ATOM 26 C MET A 14 -4.463 4.522 -2.326 0.00 0.00 +0.234 C ATOM 27 N THR A 15 -3.469 5.030 -3.119 0.00 0.00 -0.300 N ATOM 28 H THR A 15 -3.212 6.005 -3.048 0.00 0.00 +0.150 HD ATOM 29 O MET A 14 -4.567 3.302 -2.162 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 CA THR A 15 -2.481 4.154 -3.765 0.00 0.00 +0.187 C BRANCH 30 31 ATOM 31 C THR A 15 -1.347 3.942 -2.731 0.00 0.00 +0.236 C ATOM 32 N ASP A 16 -1.744 3.222 -1.624 0.00 0.00 -0.302 N ATOM 33 H ASP A 16 -2.684 2.810 -1.624 0.00 0.00 +0.150 HD ATOM 34 O THR A 15 -0.220 4.418 -2.837 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 CA ASP A 16 -0.846 2.841 -0.542 0.00 0.00 +0.169 C BRANCH 35 36 ATOM 36 C ASP A 16 -1.553 1.744 0.285 0.00 0.00 +0.235 C ATOM 37 N PHE A 17 -0.689 0.817 0.825 0.00 0.00 -0.301 N ATOM 38 H PHE A 17 0.278 1.119 0.952 0.00 0.00 +0.150 HD ATOM 39 O ASP A 16 -2.774 1.726 0.446 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 CA PHE A 17 -1.136 -0.243 1.745 0.00 0.00 +0.186 C BRANCH 40 41 ATOM 41 C PHE A 17 -0.922 0.276 3.173 0.00 0.00 +0.326 C ATOM 42 O PHE A 17 -0.212 1.218 3.498 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT PHE A 17 -1.615 -0.419 4.093 0.00 0.00 -0.479 OA ATOM 44 HXT PHE A 17 -1.457 -0.009 4.970 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 CB PHE A 17 -0.331 -1.520 1.474 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 CG PHE A 17 -0.874 -2.756 2.141 0.00 0.00 -0.045 A ATOM 47 CD2 PHE A 17 -2.052 -3.353 1.671 0.00 0.00 +0.004 A ATOM 48 CE2 PHE A 17 -2.557 -4.500 2.287 0.00 0.00 +0.000 A ATOM 49 CZ PHE A 17 -1.891 -5.058 3.377 0.00 0.00 +0.000 A ATOM 50 CE1 PHE A 17 -0.720 -4.473 3.851 0.00 0.00 +0.000 A ATOM 51 CD1 PHE A 17 -0.211 -3.328 3.235 0.00 0.00 +0.004 A ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 52 ATOM 52 CB ASP A 16 -0.479 4.015 0.364 0.00 0.00 +0.152 C BRANCH 52 53 ATOM 53 CG ASP A 16 0.738 3.687 1.180 0.00 0.00 +0.307 C ATOM 54 OD1 ASP A 16 1.411 2.669 1.100 0.00 0.00 -0.251 OA BRANCH 53 55 ATOM 55 OD2 ASP A 16 1.040 4.671 2.045 0.00 0.00 -0.481 OA ATOM 56 HD2 ASP A 16 1.764 4.335 2.612 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 35 52 ENDBRANCH 32 35 ENDBRANCH 30 31 BRANCH 30 57 ATOM 57 CB THR A 15 -1.973 4.771 -5.082 0.00 0.00 +0.141 C ATOM 58 CG2 THR A 15 -1.216 3.760 -5.938 0.00 0.00 +0.040 C BRANCH 57 59 ATOM 59 OG1 THR A 15 -3.085 5.272 -5.844 0.00 0.00 -0.390 OA ATOM 60 HG1 THR A 15 -3.522 4.518 -6.275 0.00 0.00 +0.210 HD ENDBRANCH 57 59 ENDBRANCH 30 57 ENDBRANCH 27 30 ENDBRANCH 25 26 BRANCH 25 61 ATOM 61 CB MET A 14 -5.116 7.003 -1.710 0.00 0.00 +0.042 C BRANCH 61 62 ATOM 62 CG MET A 14 -5.459 7.576 -3.091 0.00 0.00 +0.071 C BRANCH 62 64 ATOM 63 CE MET A 14 -6.686 6.236 -5.184 0.00 0.00 +0.084 C ATOM 64 SD MET A 14 -7.129 7.157 -3.688 0.00 0.00 -0.164 S ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 25 61 ENDBRANCH 21 25 ENDBRANCH 20 23 BRANCH 20 65 ATOM 65 CB PHE A 13 -4.274 5.163 2.746 0.00 0.00 +0.067 C BRANCH 65 66 ATOM 66 CG PHE A 13 -4.029 6.658 2.806 0.00 0.00 -0.045 A ATOM 67 CD2 PHE A 13 -2.751 7.158 2.510 0.00 0.00 +0.004 A ATOM 68 CE2 PHE A 13 -2.488 8.525 2.586 0.00 0.00 +0.000 A ATOM 69 CZ PHE A 13 -3.492 9.411 2.969 0.00 0.00 +0.000 A ATOM 70 CE1 PHE A 13 -4.762 8.928 3.279 0.00 0.00 +0.000 A ATOM 71 CD1 PHE A 13 -5.024 7.558 3.210 0.00 0.00 +0.004 A ENDBRANCH 65 66 ENDBRANCH 20 65 ENDBRANCH 16 20 ENDBRANCH 15 18 BRANCH 15 72 ATOM 72 CB ASP A 12 -4.928 -0.162 3.288 0.00 0.00 +0.152 C BRANCH 72 73 ATOM 73 CG ASP A 12 -5.528 -0.315 4.656 0.00 0.00 +0.307 C ATOM 74 OD1 ASP A 12 -6.682 -0.104 4.982 0.00 0.00 -0.251 OA BRANCH 73 75 ATOM 75 OD2 ASP A 12 -4.646 -0.792 5.557 0.00 0.00 -0.481 OA ATOM 76 HD2 ASP A 12 -5.177 -0.865 6.379 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 72 73 ENDBRANCH 15 72 ENDBRANCH 11 15 ENDBRANCH 10 13 BRANCH 10 77 ATOM 77 CB PHE A 11 -7.399 0.358 -1.715 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 CG PHE A 11 -8.056 1.520 -1.016 0.00 0.00 -0.045 A ATOM 79 CD2 PHE A 11 -8.751 1.325 0.190 0.00 0.00 +0.004 A ATOM 80 CE2 PHE A 11 -9.355 2.394 0.848 0.00 0.00 +0.000 A ATOM 81 CZ PHE A 11 -9.298 3.671 0.297 0.00 0.00 +0.000 A ATOM 82 CE1 PHE A 11 -8.643 3.870 -0.916 0.00 0.00 +0.000 A ATOM 83 CD1 PHE A 11 -8.011 2.807 -1.565 0.00 0.00 +0.004 A ENDBRANCH 77 78 ENDBRANCH 10 77 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 84 ATOM 84 CB GLU A 10 -5.172 -3.112 -4.094 0.00 0.00 +0.043 C BRANCH 84 85 ATOM 85 CG GLU A 10 -5.116 -2.077 -5.220 0.00 0.00 +0.123 C BRANCH 85 86 ATOM 86 CD GLU A 10 -4.097 -2.396 -6.276 0.00 0.00 +0.305 C ATOM 87 OE1 GLU A 10 -4.307 -2.463 -7.477 0.00 0.00 -0.251 OA BRANCH 86 88 ATOM 88 OE2 GLU A 10 -2.854 -2.552 -5.785 0.00 0.00 -0.481 OA ATOM 89 HE2 GLU A 10 -2.325 -2.777 -6.579 0.00 0.00 +0.295 HD ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 5 84 ENDBRANCH 1 5 BRANCH 3 90 ATOM 90 CA ASN A 9 -2.499 -5.566 -2.817 0.00 0.00 +0.168 C BRANCH 90 91 ATOM 91 N ASN A 9 -1.497 -6.351 -2.079 0.00 0.00 -0.302 N ATOM 92 H ASN A 9 -1.717 -6.558 -1.106 0.00 0.00 +0.150 HD ATOM 93 C GLN A 8 -0.269 -6.663 -2.608 0.00 0.00 +0.234 C ATOM 94 O GLN A 8 -0.020 -6.447 -3.800 0.00 0.00 -0.274 OA BRANCH 93 95 ATOM 95 CA GLN A 8 0.745 -7.382 -1.675 0.00 0.00 +0.159 C BRANCH 95 96 ATOM 96 N GLN A 8 2.085 -7.162 -2.219 0.00 0.00 -0.303 N ATOM 97 H GLN A 8 2.499 -7.899 -2.773 0.00 0.00 +0.149 HD ATOM 98 C GLY A 7 2.678 -5.919 -2.182 0.00 0.00 +0.231 C ATOM 99 O GLY A 7 2.120 -4.941 -1.699 0.00 0.00 -0.274 OA BRANCH 98 100 ATOM 100 CA GLY A 7 4.103 -5.869 -2.727 0.00 0.00 +0.200 C BRANCH 100 101 ATOM 101 N GLY A 7 4.948 -5.144 -1.793 0.00 0.00 -0.305 N ATOM 102 H GLY A 7 4.696 -4.172 -1.626 0.00 0.00 +0.149 HD ATOM 103 C LEU A 6 5.539 -5.797 -0.726 0.00 0.00 +0.234 C ATOM 104 O LEU A 6 5.438 -7.011 -0.564 0.00 0.00 -0.274 OA BRANCH 103 105 ATOM 105 CA LEU A 6 6.369 -4.866 0.192 0.00 0.00 +0.159 C BRANCH 105 106 ATOM 106 N LEU A 6 5.500 -3.792 0.668 0.00 0.00 -0.302 N ATOM 107 H LEU A 6 4.500 -3.836 0.460 0.00 0.00 +0.150 HD ATOM 108 C TRP A 5 5.989 -2.572 1.087 0.00 0.00 +0.234 C ATOM 109 O TRP A 5 7.181 -2.276 1.025 0.00 0.00 -0.274 OA BRANCH 108 110 ATOM 110 CA TRP A 5 4.914 -1.573 1.582 0.00 0.00 +0.163 C BRANCH 110 111 ATOM 111 N TRP A 5 4.274 -0.880 0.450 0.00 0.00 -0.302 N ATOM 112 H TRP A 5 4.445 0.120 0.397 0.00 0.00 +0.150 HD ATOM 113 C LEU A 4 3.498 -1.538 -0.478 0.00 0.00 +0.234 C ATOM 114 O LEU A 4 3.374 -2.763 -0.438 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 CA LEU A 4 2.934 -0.688 -1.644 0.00 0.00 +0.159 C BRANCH 115 116 ATOM 116 N LEU A 4 4.045 -0.519 -2.586 0.00 0.00 -0.302 N ATOM 117 H LEU A 4 4.523 -1.378 -2.843 0.00 0.00 +0.150 HD ATOM 118 C GLU A 3 4.879 0.548 -2.738 0.00 0.00 +0.234 C ATOM 119 O GLU A 3 6.023 0.320 -3.134 0.00 0.00 -0.274 OA BRANCH 118 120 ATOM 120 CA GLU A 3 4.371 1.975 -2.450 0.00 0.00 +0.159 C BRANCH 120 121 ATOM 121 N GLU A 3 5.377 2.640 -1.626 0.00 0.00 -0.302 N ATOM 122 H GLU A 3 5.528 2.149 -0.754 0.00 0.00 +0.150 HD ATOM 123 C PRO A 2 6.536 3.219 -2.114 0.00 0.00 +0.234 C ATOM 124 O PRO A 2 6.623 3.709 -3.235 0.00 0.00 -0.274 OA BRANCH 123 125 ATOM 125 CA PRO A 2 7.706 3.321 -1.078 0.00 0.00 +0.162 C ATOM 126 N PRO A 2 7.553 2.409 0.062 0.00 0.00 -0.289 N ATOM 127 C LEU A 1 6.643 2.608 1.078 0.00 0.00 +0.233 C ATOM 128 O LEU A 1 5.770 1.762 1.297 0.00 0.00 -0.274 OA ATOM 129 CD PRO A 2 8.031 1.079 -0.301 0.00 0.00 +0.108 C ATOM 130 CG PRO A 2 8.904 1.294 -1.538 0.00 0.00 +0.021 C ATOM 131 CB PRO A 2 9.002 2.814 -1.701 0.00 0.00 +0.033 C BRANCH 127 132 ATOM 132 CA LEU A 1 6.643 3.998 1.758 0.00 0.00 +0.138 C BRANCH 132 133 ATOM 133 N LEU A 1 5.364 4.670 1.483 0.00 0.00 -0.320 NA ATOM 134 H1 LEU A 1 5.270 4.813 0.479 0.00 0.00 +0.119 HD ATOM 135 H2 LEU A 1 4.614 4.010 1.712 0.00 0.00 +0.119 HD ENDBRANCH 132 133 BRANCH 132 136 ATOM 136 CB LEU A 1 7.059 3.912 3.242 0.00 0.00 +0.031 C BRANCH 136 137 ATOM 137 CG LEU A 1 6.022 3.701 4.365 0.00 0.00 -0.015 C ATOM 138 CD2 LEU A 1 5.149 2.464 4.199 0.00 0.00 +0.007 C ATOM 139 CD1 LEU A 1 5.163 4.938 4.635 0.00 0.00 +0.007 C ENDBRANCH 136 137 ENDBRANCH 132 136 ENDBRANCH 127 132 ENDBRANCH 123 125 ENDBRANCH 120 121 BRANCH 120 140 ATOM 140 CB GLU A 3 3.927 2.643 -3.752 0.00 0.00 +0.043 C BRANCH 140 141 ATOM 141 CG GLU A 3 3.158 3.943 -3.514 0.00 0.00 +0.123 C BRANCH 141 142 ATOM 142 CD GLU A 3 2.602 4.476 -4.813 0.00 0.00 +0.305 C ATOM 143 OE1 GLU A 3 3.122 4.287 -5.907 0.00 0.00 -0.251 OA BRANCH 142 144 ATOM 144 OE2 GLU A 3 1.459 5.180 -4.663 0.00 0.00 -0.481 OA ATOM 145 HE2 GLU A 3 1.061 5.102 -3.764 0.00 0.00 +0.295 HD ENDBRANCH 142 144 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 120 140 ENDBRANCH 118 120 ENDBRANCH 115 116 BRANCH 115 146 ATOM 146 CB LEU A 4 1.777 -1.431 -2.337 0.00 0.00 +0.034 C BRANCH 146 147 ATOM 147 CG LEU A 4 1.162 -0.703 -3.548 0.00 0.00 -0.015 C ATOM 148 CD2 LEU A 4 0.151 -1.619 -4.243 0.00 0.00 +0.007 C ATOM 149 CD1 LEU A 4 0.475 0.601 -3.149 0.00 0.00 +0.007 C ENDBRANCH 146 147 ENDBRANCH 115 146 ENDBRANCH 113 115 ENDBRANCH 110 111 BRANCH 110 150 ATOM 150 CB TRP A 5 3.939 -2.256 2.562 0.00 0.00 +0.069 C BRANCH 150 151 ATOM 151 CG TRP A 5 3.447 -1.366 3.665 0.00 0.00 -0.020 A ATOM 152 CD2 TRP A 5 3.607 -1.589 5.074 0.00 0.00 +0.003 A ATOM 153 CE2 TRP A 5 2.954 -0.552 5.740 0.00 0.00 +0.047 A ATOM 154 CZ2 TRP A 5 2.906 -0.456 7.136 0.00 0.00 +0.026 A ATOM 155 CH2 TRP A 5 3.543 -1.455 7.878 0.00 0.00 +0.002 A ATOM 156 CZ3 TRP A 5 4.201 -2.507 7.244 0.00 0.00 +0.001 A ATOM 157 NE1 TRP A 5 2.419 0.272 4.777 0.00 0.00 -0.360 N ATOM 158 HE1 TRP A 5 1.869 1.101 4.966 0.00 0.00 +0.165 HD ATOM 159 CE3 TRP A 5 4.239 -2.584 5.846 0.00 0.00 +0.010 A ATOM 160 CD1 TRP A 5 2.732 -0.194 3.528 0.00 0.00 +0.087 A ENDBRANCH 150 151 ENDBRANCH 110 150 ENDBRANCH 108 110 ENDBRANCH 105 106 BRANCH 105 161 ATOM 161 CB LEU A 6 6.982 -5.618 1.387 0.00 0.00 +0.034 C BRANCH 161 162 ATOM 162 CG LEU A 6 8.214 -6.473 1.035 0.00 0.00 -0.015 C ATOM 163 CD2 LEU A 6 8.586 -7.363 2.225 0.00 0.00 +0.007 C ATOM 164 CD1 LEU A 6 9.418 -5.608 0.654 0.00 0.00 +0.007 C ENDBRANCH 161 162 ENDBRANCH 105 161 ENDBRANCH 103 105 ENDBRANCH 100 101 ENDBRANCH 98 100 ENDBRANCH 95 96 BRANCH 95 165 ATOM 165 CB GLN A 8 0.633 -7.025 -0.178 0.00 0.00 +0.041 C BRANCH 165 166 ATOM 166 CG GLN A 8 1.861 -7.381 0.667 0.00 0.00 +0.098 C BRANCH 166 167 ATOM 167 CD GLN A 8 2.317 -8.805 0.450 0.00 0.00 +0.211 C ATOM 168 OE1 GLN A 8 1.550 -9.741 0.253 0.00 0.00 -0.276 OA ATOM 169 NE2 GLN A 8 3.663 -9.001 0.511 0.00 0.00 -0.329 N ATOM 170 HE21 GLN A 8 3.999 -9.923 0.264 0.00 0.00 +0.145 HD ATOM 171 HE22 GLN A 8 4.326 -8.235 0.351 0.00 0.00 +0.145 HD ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 95 165 ENDBRANCH 93 95 ENDBRANCH 90 91 BRANCH 90 172 ATOM 172 CB ASN A 9 -3.221 -6.426 -3.855 0.00 0.00 +0.127 C BRANCH 172 173 ATOM 173 CG ASN A 9 -3.058 -5.927 -5.274 0.00 0.00 +0.213 C ATOM 174 OD1 ASN A 9 -4.018 -5.710 -6.006 0.00 0.00 -0.276 OA ATOM 175 ND2 ASN A 9 -1.782 -5.779 -5.714 0.00 0.00 -0.329 N ATOM 176 HD21 ASN A 9 -1.651 -5.595 -6.700 0.00 0.00 +0.145 HD ATOM 177 HD22 ASN A 9 -1.000 -6.164 -5.184 0.00 0.00 +0.145 HD ENDBRANCH 172 173 ENDBRANCH 90 172 ENDBRANCH 3 90 TORSDOF 72