REMARK Name = BDB059783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LEU A 11 -2.857 -0.435 4.441 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LEU A 12 -4.395 -2.267 3.813 0.00 0.00 -0.302 N ATOM 3 H LEU A 12 -4.336 -2.494 4.811 0.00 0.00 +0.150 HD ATOM 4 C LEU A 11 -3.729 -1.148 3.376 0.00 0.00 +0.234 C ATOM 5 O LEU A 11 -3.777 -0.785 2.202 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA LEU A 12 -5.523 -2.845 3.074 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N THR A 13 -7.535 -1.346 3.118 0.00 0.00 -0.300 N ATOM 8 H THR A 13 -8.282 -1.051 3.747 0.00 0.00 +0.150 HD ATOM 9 C LEU A 12 -6.742 -2.242 3.787 0.00 0.00 +0.234 C ATOM 10 O LEU A 12 -6.956 -2.434 4.988 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA THR A 13 -8.045 -1.577 1.756 0.00 0.00 +0.187 C BRANCH 11 14 ATOM 12 N GLN A 14 -6.596 0.224 0.876 0.00 0.00 -0.302 N ATOM 13 H GLN A 14 -6.555 0.599 1.820 0.00 0.00 +0.150 HD ATOM 14 C THR A 13 -7.148 -1.014 0.644 0.00 0.00 +0.236 C ATOM 15 O THR A 13 -7.058 -1.580 -0.445 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 CA GLN A 14 -6.191 1.085 -0.234 0.00 0.00 +0.159 C BRANCH 16 19 ATOM 17 N PHE A 15 -3.987 1.900 -1.049 0.00 0.00 -0.302 N ATOM 18 H PHE A 15 -3.206 2.509 -0.796 0.00 0.00 +0.150 HD ATOM 19 C GLN A 14 -4.847 1.790 0.025 0.00 0.00 +0.234 C ATOM 20 O GLN A 14 -4.575 2.350 1.090 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 CA PHE A 15 -3.499 0.709 -1.772 0.00 0.00 +0.163 C BRANCH 21 24 ATOM 22 N LEU A 16 -1.376 -0.605 -1.511 0.00 0.00 -0.302 N ATOM 23 H LEU A 16 -0.386 -0.467 -1.312 0.00 0.00 +0.150 HD ATOM 24 C PHE A 15 -1.986 0.616 -1.466 0.00 0.00 +0.234 C ATOM 25 O PHE A 15 -1.310 1.637 -1.321 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 CA LEU A 16 -1.891 -1.790 -0.815 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LEU A 16 -0.722 -2.412 -0.005 0.00 0.00 +0.234 C ATOM 28 N ARG A 17 -1.097 -3.216 1.063 0.00 0.00 -0.302 N ATOM 29 H ARG A 17 -2.092 -3.178 1.236 0.00 0.00 +0.150 HD ATOM 30 O LEU A 16 0.453 -2.155 -0.281 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 CA ARG A 17 -0.315 -3.053 2.303 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C ARG A 17 1.139 -3.597 2.384 0.00 0.00 +0.234 C ATOM 33 N THR A 18 1.873 -2.985 3.384 0.00 0.00 -0.300 N ATOM 34 H THR A 18 1.457 -2.192 3.877 0.00 0.00 +0.150 HD ATOM 35 O ARG A 17 1.545 -4.568 1.755 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 CA THR A 18 3.031 -3.609 4.043 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C THR A 18 2.790 -3.476 5.578 0.00 0.00 +0.237 C ATOM 38 N ASP A 19 3.886 -3.541 6.412 0.00 0.00 -0.300 N ATOM 39 H ASP A 19 4.780 -3.252 6.020 0.00 0.00 +0.150 HD ATOM 40 O THR A 18 1.647 -3.412 6.051 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 CA ASP A 19 3.761 -3.203 7.837 0.00 0.00 +0.192 C BRANCH 41 42 ATOM 42 C ASP A 19 3.933 -1.686 7.996 0.00 0.00 +0.326 C ATOM 43 O ASP A 19 4.753 -1.031 7.363 0.00 0.00 -0.249 OA BRANCH 42 44 ATOM 44 OXT ASP A 19 3.128 -1.128 8.927 0.00 0.00 -0.479 OA ATOM 45 HXT ASP A 19 2.451 -1.720 9.305 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 BRANCH 41 46 ATOM 46 CB ASP A 19 4.790 -3.945 8.685 0.00 0.00 +0.154 C BRANCH 46 47 ATOM 47 CG ASP A 19 6.192 -3.430 8.545 0.00 0.00 +0.307 C ATOM 48 OD1 ASP A 19 6.911 -3.083 9.465 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 OD2 ASP A 19 6.646 -3.453 7.277 0.00 0.00 -0.481 OA ATOM 50 HD2 ASP A 19 7.549 -3.074 7.353 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 51 ATOM 51 CB THR A 18 4.365 -3.023 3.539 0.00 0.00 +0.141 C ATOM 52 CG2 THR A 18 4.671 -3.440 2.108 0.00 0.00 +0.040 C BRANCH 51 53 ATOM 53 OG1 THR A 18 4.359 -1.601 3.660 0.00 0.00 -0.390 OA ATOM 54 HG1 THR A 18 4.688 -1.214 2.828 0.00 0.00 +0.210 HD ENDBRANCH 51 53 ENDBRANCH 36 51 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 55 ATOM 55 CB ARG A 17 -1.089 -3.610 3.521 0.00 0.00 +0.033 C BRANCH 55 56 ATOM 56 CG ARG A 17 -0.923 -5.114 3.780 0.00 0.00 +0.023 C BRANCH 56 57 ATOM 57 CD ARG A 17 -1.758 -5.633 4.964 0.00 0.00 +0.115 C BRANCH 57 58 ATOM 58 NE ARG A 17 -1.552 -4.853 6.179 0.00 0.00 -0.356 N ATOM 59 HE ARG A 17 -0.568 -4.640 6.325 0.00 0.00 +0.162 HD BRANCH 58 60 ATOM 60 CZ ARG A 17 -2.331 -3.799 6.527 0.00 0.00 +0.188 C ATOM 61 NH1 ARG A 17 -3.540 -3.570 6.172 0.00 0.00 -0.269 NA ATOM 62 HH1 ARG A 17 -3.890 -4.407 5.703 0.00 0.00 +0.190 HD BRANCH 60 63 ATOM 63 NH2 ARG A 17 -1.666 -2.906 7.286 0.00 0.00 -0.370 N ATOM 64 HH21 ARG A 17 -2.302 -2.204 7.641 0.00 0.00 +0.159 HD ATOM 65 HH22 ARG A 17 -1.144 -3.333 8.036 0.00 0.00 +0.159 HD ENDBRANCH 60 63 ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 31 55 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 66 ATOM 66 CB LEU A 16 -2.615 -2.793 -1.721 0.00 0.00 +0.034 C BRANCH 66 68 ATOM 67 CD1 LEU A 16 -1.252 -2.696 -3.895 0.00 0.00 +0.007 C ATOM 68 CG LEU A 16 -1.764 -3.564 -2.749 0.00 0.00 -0.015 C ATOM 69 CD2 LEU A 16 -2.600 -4.712 -3.329 0.00 0.00 +0.007 C ENDBRANCH 66 68 ENDBRANCH 26 66 ENDBRANCH 22 26 ENDBRANCH 21 24 BRANCH 21 70 ATOM 70 CB PHE A 15 -3.578 0.852 -3.307 0.00 0.00 +0.067 C BRANCH 70 71 ATOM 71 CG PHE A 15 -4.943 0.753 -3.944 0.00 0.00 -0.045 A ATOM 72 CD2 PHE A 15 -5.346 1.710 -4.882 0.00 0.00 +0.004 A ATOM 73 CE2 PHE A 15 -6.575 1.599 -5.540 0.00 0.00 +0.000 A ATOM 74 CZ PHE A 15 -7.421 0.528 -5.261 0.00 0.00 +0.000 A ATOM 75 CE1 PHE A 15 -7.021 -0.445 -4.348 0.00 0.00 +0.000 A ATOM 76 CD1 PHE A 15 -5.785 -0.343 -3.701 0.00 0.00 +0.004 A ENDBRANCH 70 71 ENDBRANCH 21 70 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 77 ATOM 77 CB GLN A 14 -7.288 2.140 -0.446 0.00 0.00 +0.041 C BRANCH 77 78 ATOM 78 CG GLN A 14 -7.234 2.803 -1.824 0.00 0.00 +0.098 C BRANCH 78 79 ATOM 79 CD GLN A 14 -8.406 3.730 -2.041 0.00 0.00 +0.211 C ATOM 80 OE1 GLN A 14 -9.283 3.953 -1.214 0.00 0.00 -0.276 OA ATOM 81 NE2 GLN A 14 -8.444 4.300 -3.279 0.00 0.00 -0.329 N ATOM 82 HE21 GLN A 14 -7.795 4.062 -4.016 0.00 0.00 +0.145 HD ATOM 83 HE22 GLN A 14 -9.238 4.894 -3.492 0.00 0.00 +0.145 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 16 77 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 84 ATOM 84 CB THR A 13 -9.453 -0.946 1.640 0.00 0.00 +0.141 C ATOM 85 CG2 THR A 13 -10.236 -1.423 0.428 0.00 0.00 +0.040 C BRANCH 84 86 ATOM 86 OG1 THR A 13 -10.201 -1.266 2.831 0.00 0.00 -0.390 OA ATOM 87 HG1 THR A 13 -10.534 -2.175 2.744 0.00 0.00 +0.210 HD ENDBRANCH 84 86 ENDBRANCH 11 84 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 88 ATOM 88 CB LEU A 12 -5.454 -4.377 3.166 0.00 0.00 +0.034 C BRANCH 88 89 ATOM 89 CG LEU A 12 -6.463 -5.120 2.266 0.00 0.00 -0.015 C ATOM 90 CD2 LEU A 12 -7.818 -5.310 2.950 0.00 0.00 +0.007 C ATOM 91 CD1 LEU A 12 -5.911 -6.496 1.874 0.00 0.00 +0.007 C ENDBRANCH 88 89 ENDBRANCH 6 88 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 92 ATOM 92 N LEU A 11 -2.187 0.705 3.816 0.00 0.00 -0.302 N ATOM 93 H LEU A 11 -2.781 1.208 3.162 0.00 0.00 +0.150 HD ATOM 94 C PRO A 10 -0.829 0.748 3.555 0.00 0.00 +0.234 C ATOM 95 O PRO A 10 -0.047 -0.124 3.932 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA PRO A 10 -0.354 2.073 2.890 0.00 0.00 +0.162 C ATOM 97 N PRO A 10 0.870 2.118 2.073 0.00 0.00 -0.288 N ATOM 98 C HIS A 9 1.134 1.021 1.242 0.00 0.00 +0.237 C ATOM 99 O HIS A 9 0.220 0.279 0.871 0.00 0.00 -0.274 OA ATOM 100 CD PRO A 10 0.826 3.398 1.367 0.00 0.00 +0.109 C ATOM 101 CG PRO A 10 -0.595 3.952 1.475 0.00 0.00 +0.021 C ATOM 102 CB PRO A 10 -1.393 2.810 2.060 0.00 0.00 +0.033 C BRANCH 98 103 ATOM 103 CA HIS A 9 2.643 0.678 0.934 0.00 0.00 +0.165 C BRANCH 103 104 ATOM 104 N HIS A 9 2.716 -0.437 -0.055 0.00 0.00 -0.302 N ATOM 105 H HIS A 9 1.859 -0.984 -0.175 0.00 0.00 +0.150 HD ATOM 106 C LEU A 8 3.918 -1.019 -0.445 0.00 0.00 +0.234 C ATOM 107 O LEU A 8 4.993 -0.698 0.065 0.00 0.00 -0.274 OA BRANCH 106 108 ATOM 108 CA LEU A 8 3.814 -2.039 -1.624 0.00 0.00 +0.159 C BRANCH 108 109 ATOM 109 N LEU A 8 5.102 -2.215 -2.316 0.00 0.00 -0.302 N ATOM 110 H LEU A 8 5.332 -1.574 -3.068 0.00 0.00 +0.150 HD ATOM 111 C GLN A 7 6.162 -2.941 -1.808 0.00 0.00 +0.234 C ATOM 112 O GLN A 7 6.117 -3.537 -0.738 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 CA GLN A 7 7.347 -3.122 -2.790 0.00 0.00 +0.159 C BRANCH 113 114 ATOM 114 N GLN A 7 7.427 -2.011 -3.750 0.00 0.00 -0.302 N ATOM 115 H GLN A 7 8.029 -1.291 -3.357 0.00 0.00 +0.150 HD ATOM 116 C THR A 6 7.944 -2.357 -4.993 0.00 0.00 +0.236 C ATOM 117 O THR A 6 9.100 -2.772 -5.109 0.00 0.00 -0.274 OA BRANCH 116 118 ATOM 118 CA THR A 6 6.900 -2.486 -6.124 0.00 0.00 +0.187 C BRANCH 118 119 ATOM 119 N THR A 6 5.846 -1.464 -6.128 0.00 0.00 -0.300 N ATOM 120 H THR A 6 4.955 -1.747 -6.514 0.00 0.00 +0.150 HD ATOM 121 C PRO A 5 6.155 -0.114 -6.148 0.00 0.00 +0.234 C ATOM 122 O PRO A 5 7.273 0.309 -5.865 0.00 0.00 -0.274 OA BRANCH 121 123 ATOM 123 CA PRO A 5 5.002 0.779 -6.653 0.00 0.00 +0.162 C ATOM 124 N PRO A 5 5.214 2.178 -6.310 0.00 0.00 -0.288 N ATOM 125 C PRO A 4 4.844 2.667 -5.074 0.00 0.00 +0.237 C ATOM 126 O PRO A 4 4.358 1.915 -4.221 0.00 0.00 -0.274 OA ATOM 127 CD PRO A 5 5.653 2.946 -7.470 0.00 0.00 +0.109 C ATOM 128 CG PRO A 5 5.949 1.907 -8.537 0.00 0.00 +0.021 C ATOM 129 CB PRO A 5 4.986 0.772 -8.184 0.00 0.00 +0.033 C BRANCH 125 130 ATOM 130 CA PRO A 4 5.069 4.173 -4.795 0.00 0.00 +0.162 C ATOM 131 N PRO A 4 3.825 4.861 -4.423 0.00 0.00 -0.288 N ATOM 132 C THR A 3 2.926 5.217 -5.400 0.00 0.00 +0.239 C ATOM 133 O THR A 3 3.151 4.888 -6.578 0.00 0.00 -0.273 OA ATOM 134 CD PRO A 4 3.814 5.191 -3.008 0.00 0.00 +0.109 C ATOM 135 CG PRO A 4 5.008 4.459 -2.413 0.00 0.00 +0.021 C ATOM 136 CB PRO A 4 5.980 4.364 -3.581 0.00 0.00 +0.033 C BRANCH 132 137 ATOM 137 CA THR A 3 1.732 6.171 -5.129 0.00 0.00 +0.187 C BRANCH 137 138 ATOM 138 N THR A 3 1.234 6.317 -3.762 0.00 0.00 -0.300 N ATOM 139 H THR A 3 1.839 6.867 -3.164 0.00 0.00 +0.150 HD ATOM 140 C THR A 2 -0.110 6.522 -3.506 0.00 0.00 +0.237 C ATOM 141 O THR A 2 -0.975 6.231 -4.331 0.00 0.00 -0.274 OA BRANCH 140 142 ATOM 142 CA THR A 2 -0.411 6.945 -2.040 0.00 0.00 +0.187 C BRANCH 142 143 ATOM 143 N THR A 2 0.720 7.644 -1.387 0.00 0.00 -0.301 N ATOM 144 H THR A 2 0.705 7.592 -0.370 0.00 0.00 +0.150 HD ATOM 145 C ALA A 1 1.146 8.882 -1.831 0.00 0.00 +0.230 C ATOM 146 O ALA A 1 0.864 9.322 -2.942 0.00 0.00 -0.274 OA BRANCH 145 147 ATOM 147 CA ALA A 1 2.122 9.601 -0.884 0.00 0.00 +0.135 C ATOM 148 CB ALA A 1 3.544 9.102 -1.107 0.00 0.00 +0.033 C BRANCH 147 149 ATOM 149 N ALA A 1 1.709 9.417 0.527 0.00 0.00 -0.320 NA ATOM 150 H1 ALA A 1 2.094 10.196 1.066 0.00 0.00 +0.119 HD ATOM 151 H2 ALA A 1 2.162 8.588 0.921 0.00 0.00 +0.119 HD ENDBRANCH 147 149 ENDBRANCH 145 147 ENDBRANCH 142 143 BRANCH 142 152 ATOM 152 CB THR A 2 -1.735 7.695 -1.765 0.00 0.00 +0.141 C ATOM 153 CG2 THR A 2 -2.928 7.350 -2.648 0.00 0.00 +0.040 C BRANCH 152 154 ATOM 154 OG1 THR A 2 -2.113 7.378 -0.400 0.00 0.00 -0.390 OA ATOM 155 HG1 THR A 2 -2.935 7.868 -0.206 0.00 0.00 +0.210 HD ENDBRANCH 152 154 ENDBRANCH 142 152 ENDBRANCH 140 142 ENDBRANCH 137 138 BRANCH 137 156 ATOM 156 CB THR A 3 2.128 7.562 -5.697 0.00 0.00 +0.141 C ATOM 157 CG2 THR A 3 0.942 8.302 -6.316 0.00 0.00 +0.040 C BRANCH 156 158 ATOM 158 OG1 THR A 3 2.729 8.351 -4.649 0.00 0.00 -0.390 OA ATOM 159 HG1 THR A 3 2.098 9.080 -4.442 0.00 0.00 +0.210 HD ENDBRANCH 156 158 ENDBRANCH 137 156 ENDBRANCH 132 137 ENDBRANCH 125 130 ENDBRANCH 121 123 ENDBRANCH 118 119 BRANCH 118 160 ATOM 160 CB THR A 6 7.552 -2.716 -7.513 0.00 0.00 +0.141 C ATOM 161 CG2 THR A 6 8.484 -1.622 -8.012 0.00 0.00 +0.040 C BRANCH 160 162 ATOM 162 OG1 THR A 6 8.252 -3.967 -7.532 0.00 0.00 -0.390 OA ATOM 163 HG1 THR A 6 9.015 -3.867 -6.925 0.00 0.00 +0.210 HD ENDBRANCH 160 162 ENDBRANCH 118 160 ENDBRANCH 116 118 ENDBRANCH 113 114 BRANCH 113 164 ATOM 164 CB GLN A 7 8.661 -3.333 -2.010 0.00 0.00 +0.041 C BRANCH 164 165 ATOM 165 CG GLN A 7 8.837 -4.789 -1.548 0.00 0.00 +0.098 C BRANCH 165 166 ATOM 166 CD GLN A 7 9.168 -4.890 -0.075 0.00 0.00 +0.211 C ATOM 167 OE1 GLN A 7 10.272 -5.218 0.345 0.00 0.00 -0.276 OA ATOM 168 NE2 GLN A 7 8.138 -4.597 0.767 0.00 0.00 -0.329 N ATOM 169 HE21 GLN A 7 8.307 -4.627 1.763 0.00 0.00 +0.145 HD ATOM 170 HE22 GLN A 7 7.238 -4.253 0.426 0.00 0.00 +0.145 HD ENDBRANCH 165 166 ENDBRANCH 164 165 ENDBRANCH 113 164 ENDBRANCH 111 113 ENDBRANCH 108 109 BRANCH 108 171 ATOM 171 CB LEU A 8 3.153 -3.373 -1.234 0.00 0.00 +0.034 C BRANCH 171 172 ATOM 172 CG LEU A 8 2.313 -4.026 -2.352 0.00 0.00 -0.015 C ATOM 173 CD2 LEU A 8 1.646 -5.295 -1.810 0.00 0.00 +0.007 C ATOM 174 CD1 LEU A 8 3.128 -4.369 -3.596 0.00 0.00 +0.007 C ENDBRANCH 171 172 ENDBRANCH 108 171 ENDBRANCH 106 108 ENDBRANCH 103 104 BRANCH 103 175 ATOM 175 CB HIS A 9 3.506 1.864 0.447 0.00 0.00 +0.086 C BRANCH 175 176 ATOM 176 CG HIS A 9 4.582 2.231 1.409 0.00 0.00 +0.038 A ATOM 177 ND1 HIS A 9 5.751 1.510 1.509 0.00 0.00 -0.348 N ATOM 178 HD1 HIS A 9 5.952 0.650 1.004 0.00 0.00 +0.166 HD ATOM 179 CE1 HIS A 9 6.518 2.102 2.469 0.00 0.00 +0.196 A ATOM 180 NE2 HIS A 9 5.934 3.173 2.960 0.00 0.00 -0.244 NA ATOM 181 CD2 HIS A 9 4.724 3.255 2.318 0.00 0.00 +0.133 A ENDBRANCH 175 176 ENDBRANCH 103 175 ENDBRANCH 98 103 ENDBRANCH 94 96 ENDBRANCH 1 92 BRANCH 1 182 ATOM 182 CB LEU A 11 -3.643 0.001 5.698 0.00 0.00 +0.034 C BRANCH 182 183 ATOM 183 CG LEU A 11 -4.986 0.743 5.497 0.00 0.00 -0.015 C ATOM 184 CD2 LEU A 11 -5.699 0.881 6.849 0.00 0.00 +0.007 C ATOM 185 CD1 LEU A 11 -4.829 2.122 4.867 0.00 0.00 +0.007 C ENDBRANCH 182 183 ENDBRANCH 1 182 TORSDOF 73