REMARK Name = BDB058938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 4 1.654 0.343 0.855 0.00 0.00 +0.168 C ATOM 2 C UNK A 4 0.451 -0.525 0.387 0.00 0.00 +0.234 C ATOM 3 O UNK A 4 -0.623 -0.051 -0.001 0.00 0.00 -0.274 OA ATOM 4 N HIS A 5 0.494 -1.896 0.472 0.00 0.00 -0.302 N ATOM 5 H HIS A 5 -0.402 -2.262 0.174 0.00 0.00 +0.150 HD ATOM 6 CA HIS A 5 1.633 -2.743 0.100 0.00 0.00 +0.165 C ATOM 7 C HIS A 5 1.387 -3.561 -1.188 0.00 0.00 +0.234 C ATOM 8 O HIS A 5 2.111 -3.379 -2.176 0.00 0.00 -0.274 OA ATOM 9 N TYR A 6 0.476 -4.563 -1.313 0.00 0.00 -0.302 N ATOM 10 H TYR A 6 0.617 -4.957 -2.241 0.00 0.00 +0.150 HD ATOM 11 CA TYR A 6 -0.901 -4.747 -0.802 0.00 0.00 +0.163 C ATOM 12 C TYR A 6 -0.941 -5.362 0.625 0.00 0.00 +0.234 C ATOM 13 O TYR A 6 0.012 -5.997 1.094 0.00 0.00 -0.274 OA ATOM 14 N TRP A 7 -2.030 -5.216 1.446 0.00 0.00 -0.302 N ATOM 15 H TRP A 7 -1.821 -5.659 2.334 0.00 0.00 +0.150 HD ATOM 16 CA TRP A 7 -3.445 -5.383 1.054 0.00 0.00 +0.163 C ATOM 17 C TRP A 7 -4.121 -4.189 0.351 0.00 0.00 +0.234 C ATOM 18 O TRP A 7 -5.199 -4.302 -0.231 0.00 0.00 -0.274 OA ATOM 19 N UNK A 8 -3.460 -2.985 0.334 0.00 0.00 -0.302 N ATOM 20 H UNK A 8 -3.783 -2.516 -0.506 0.00 0.00 +0.150 HD ATOM 21 C UNK A 8 -3.735 -2.038 1.450 0.00 0.00 +0.159 C ATOM 22 C UNK A 8 -2.509 -1.869 2.340 0.00 0.00 +0.032 C ATOM 23 C UNK A 8 -2.796 -1.241 3.707 0.00 0.00 +0.004 C ATOM 24 C UNK A 8 -2.312 0.198 3.915 0.00 0.00 +0.019 C ATOM 25 C UNK A 8 -0.892 0.531 3.451 0.00 0.00 +0.104 C ATOM 26 N UNK A 8 0.090 -0.512 3.720 0.00 0.00 -0.315 N ATOM 27 H UNK A 8 -0.114 -1.187 4.447 0.00 0.00 +0.149 HD ATOM 28 C UNK A 8 1.389 -0.528 3.303 0.00 0.00 +0.215 C ATOM 29 O UNK A 8 2.167 -1.379 3.740 0.00 0.00 -0.276 OA ATOM 30 C UNK A 8 1.874 0.543 2.360 0.00 0.00 +0.127 C ENDROOT BRANCH 1 32 ATOM 31 C PHE A 3 1.008 2.757 0.470 0.00 0.00 +0.234 C ATOM 32 N UNK A 4 1.739 1.632 0.146 0.00 0.00 -0.302 N ATOM 33 H UNK A 4 2.091 1.574 -0.806 0.00 0.00 +0.150 HD ATOM 34 O PHE A 3 0.060 2.721 1.248 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 CA PHE A 3 1.511 4.058 -0.211 0.00 0.00 +0.163 C BRANCH 35 37 ATOM 36 C THR A 2 1.123 5.394 -2.242 0.00 0.00 +0.236 C ATOM 37 N PHE A 3 0.660 4.471 -1.324 0.00 0.00 -0.302 N ATOM 38 H PHE A 3 0.104 3.722 -1.733 0.00 0.00 +0.150 HD ATOM 39 O THR A 2 2.082 6.137 -2.021 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 CA THR A 2 0.350 5.441 -3.571 0.00 0.00 +0.187 C BRANCH 40 42 ATOM 41 C LEU A 1 -2.113 5.371 -3.442 0.00 0.00 +0.234 C ATOM 42 N THR A 2 -0.945 6.100 -3.395 0.00 0.00 -0.300 N ATOM 43 H THR A 2 -0.955 7.088 -3.627 0.00 0.00 +0.150 HD ATOM 44 O LEU A 1 -2.144 4.164 -3.228 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 CA LEU A 1 -3.354 6.195 -3.853 0.00 0.00 +0.159 C BRANCH 45 48 ATOM 46 C UNK A 0 -5.839 4.443 -6.102 0.00 0.00 +0.109 C ATOM 47 C UNK A 0 -5.008 5.582 -5.583 0.00 0.00 +0.211 C ATOM 48 N LEU A 1 -4.353 5.301 -4.413 0.00 0.00 -0.304 N ATOM 49 H LEU A 1 -4.416 4.357 -4.021 0.00 0.00 +0.149 HD ATOM 50 O UNK A 0 -4.925 6.656 -6.169 0.00 0.00 -0.276 OA ENDBRANCH 45 48 BRANCH 45 51 ATOM 51 CB LEU A 1 -3.873 7.107 -2.727 0.00 0.00 +0.034 C BRANCH 51 52 ATOM 52 CG LEU A 1 -4.735 6.396 -1.662 0.00 0.00 -0.015 C ATOM 53 CD2 LEU A 1 -4.450 6.957 -0.269 0.00 0.00 +0.007 C ATOM 54 CD1 LEU A 1 -6.230 6.534 -1.964 0.00 0.00 +0.007 C ENDBRANCH 51 52 ENDBRANCH 45 51 ENDBRANCH 41 45 ENDBRANCH 40 42 BRANCH 40 55 ATOM 55 CB THR A 2 1.179 6.200 -4.635 0.00 0.00 +0.141 C ATOM 56 CG2 THR A 2 0.588 6.048 -6.034 0.00 0.00 +0.040 C BRANCH 55 57 ATOM 57 OG1 THR A 2 1.211 7.603 -4.330 0.00 0.00 -0.390 OA ATOM 58 HG1 THR A 2 1.696 7.673 -3.483 0.00 0.00 +0.210 HD ENDBRANCH 55 57 ENDBRANCH 40 55 ENDBRANCH 36 40 ENDBRANCH 35 37 BRANCH 35 59 ATOM 59 CB PHE A 3 1.800 5.147 0.851 0.00 0.00 +0.067 C BRANCH 59 60 ATOM 60 CG PHE A 3 0.617 5.833 1.502 0.00 0.00 -0.045 A ATOM 61 CD2 PHE A 3 0.147 5.407 2.752 0.00 0.00 +0.004 A ATOM 62 CE2 PHE A 3 -0.928 6.055 3.365 0.00 0.00 +0.000 A ATOM 63 CZ PHE A 3 -1.539 7.136 2.743 0.00 0.00 +0.000 A ATOM 64 CE1 PHE A 3 -1.080 7.574 1.500 0.00 0.00 +0.000 A ATOM 65 CD1 PHE A 3 -0.010 6.922 0.880 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 35 59 ENDBRANCH 31 35 ENDBRANCH 1 32 BRANCH 21 66 ATOM 66 C UNK A 8 -4.222 -0.729 0.779 0.00 0.00 +0.234 C ATOM 67 N GLN A 9 -3.398 -0.276 -0.229 0.00 0.00 -0.302 N ATOM 68 H GLN A 9 -2.394 -0.460 -0.189 0.00 0.00 +0.150 HD ATOM 69 O UNK A 8 -5.289 -0.207 1.081 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 CA GLN A 9 -3.845 0.680 -1.242 0.00 0.00 +0.159 C BRANCH 70 71 ATOM 71 C GLN A 9 -3.035 0.355 -2.522 0.00 0.00 +0.234 C ATOM 72 N LEU A 10 -1.844 1.006 -2.712 0.00 0.00 -0.302 N ATOM 73 H LEU A 10 -1.577 1.778 -2.109 0.00 0.00 +0.150 HD ATOM 74 O GLN A 9 -3.370 -0.587 -3.246 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 CA LEU A 10 -0.974 0.735 -3.861 0.00 0.00 +0.159 C BRANCH 75 76 ATOM 76 C LEU A 10 0.445 1.250 -3.533 0.00 0.00 +0.234 C ATOM 77 N THR A 11 1.449 0.730 -4.322 0.00 0.00 -0.300 N ATOM 78 H THR A 11 1.284 -0.199 -4.693 0.00 0.00 +0.150 HD ATOM 79 O LEU A 10 0.653 2.104 -2.672 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 CA THR A 11 2.861 1.137 -4.216 0.00 0.00 +0.187 C BRANCH 80 81 ATOM 81 C THR A 11 3.531 0.474 -2.989 0.00 0.00 +0.237 C ATOM 82 N UNK A 12 4.914 0.485 -3.025 0.00 0.00 -0.300 N ATOM 83 H UNK A 12 5.311 0.537 -3.955 0.00 0.00 +0.150 HD ATOM 84 O THR A 11 2.878 -0.023 -2.075 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C UNK A 12 5.731 -0.349 -2.118 0.00 0.00 +0.184 C BRANCH 85 86 ATOM 86 C UNK A 12 5.745 -1.767 -2.737 0.00 0.00 +0.236 C ATOM 87 N UNK A 12 6.345 -2.820 -2.115 0.00 0.00 -0.312 N ATOM 88 H UNK A 12 6.292 -3.660 -2.685 0.00 0.00 +0.149 HD ATOM 89 O UNK A 12 5.329 -1.953 -3.892 0.00 0.00 -0.274 OA BRANCH 87 90 ATOM 90 C UNK A 12 7.399 -2.763 -1.119 0.00 0.00 +0.132 C BRANCH 90 91 ATOM 91 C UNK A 12 8.130 -4.095 -0.950 0.00 0.00 +0.178 C BRANCH 91 92 ATOM 92 O UNK A 12 9.173 -3.942 0.009 0.00 0.00 -0.376 OA BRANCH 92 93 ATOM 93 C UNK A 12 9.015 -4.765 1.169 0.00 0.00 +0.188 C BRANCH 93 94 ATOM 94 C UNK A 12 7.886 -4.312 2.102 0.00 0.00 +0.188 C BRANCH 94 95 ATOM 95 O UNK A 12 8.201 -3.026 2.647 0.00 0.00 -0.368 OA BRANCH 95 96 ATOM 96 C UNK A 12 7.319 -2.636 3.692 0.00 0.00 +0.255 C BRANCH 96 97 ATOM 97 C UNK A 12 5.947 -2.056 3.296 0.00 0.00 +0.239 C ATOM 98 N UNK A 12 5.182 -1.485 4.288 0.00 0.00 -0.302 N ATOM 99 H UNK A 12 4.277 -1.163 3.949 0.00 0.00 +0.150 HD ATOM 100 O UNK A 12 5.504 -2.075 2.149 0.00 0.00 -0.273 OA BRANCH 98 101 ATOM 101 C UNK A 12 5.288 -1.744 5.730 0.00 0.00 +0.159 C BRANCH 101 102 ATOM 102 C UNK A 12 4.212 -2.742 6.229 0.00 0.00 +0.231 C ATOM 103 O UNK A 12 3.998 -2.972 7.414 0.00 0.00 -0.274 OA ATOM 104 N UNK A 12 3.520 -3.424 5.266 0.00 0.00 -0.328 N ATOM 105 H UNK A 12 3.349 -2.944 4.383 0.00 0.00 +0.145 HD ATOM 106 H UNK A 12 2.738 -3.976 5.582 0.00 0.00 +0.145 HD ENDBRANCH 101 102 BRANCH 101 107 ATOM 107 C UNK A 12 5.260 -0.436 6.533 0.00 0.00 +0.032 C BRANCH 107 108 ATOM 108 C UNK A 12 3.917 0.301 6.480 0.00 0.00 +0.003 C BRANCH 108 109 ATOM 109 C UNK A 12 3.936 1.553 7.369 0.00 0.00 +0.015 C BRANCH 109 110 ATOM 110 C UNK A 12 2.590 2.279 7.414 0.00 0.00 +0.077 C BRANCH 110 111 ATOM 111 N UNK A 12 1.561 1.512 8.112 0.00 0.00 -0.330 NA ATOM 112 H UNK A 12 1.871 1.315 9.063 0.00 0.00 +0.118 HD ATOM 113 H UNK A 12 1.441 0.601 7.671 0.00 0.00 +0.118 HD ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 101 107 ENDBRANCH 98 101 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 87 90 ENDBRANCH 85 86 BRANCH 85 114 ATOM 114 C UNK A 12 5.335 -0.249 -0.642 0.00 0.00 +0.187 C BRANCH 114 115 ATOM 115 O UNK A 12 5.032 1.097 -0.258 0.00 0.00 -0.393 OA ATOM 116 H UNK A 12 5.829 1.639 -0.407 0.00 0.00 +0.209 HD ENDBRANCH 114 115 ENDBRANCH 85 114 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 117 ATOM 117 CB THR A 11 3.069 2.674 -4.268 0.00 0.00 +0.141 C ATOM 118 CG2 THR A 11 4.491 3.111 -4.599 0.00 0.00 +0.040 C BRANCH 117 119 ATOM 119 OG1 THR A 11 2.227 3.255 -5.282 0.00 0.00 -0.390 OA ATOM 120 HG1 THR A 11 2.290 2.702 -6.080 0.00 0.00 +0.210 HD ENDBRANCH 117 119 ENDBRANCH 80 117 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 121 ATOM 121 CB LEU A 10 -1.530 1.420 -5.126 0.00 0.00 +0.034 C BRANCH 121 122 ATOM 122 CG LEU A 10 -0.904 1.001 -6.470 0.00 0.00 -0.015 C ATOM 123 CD2 LEU A 10 -1.114 -0.479 -6.777 0.00 0.00 +0.007 C ATOM 124 CD1 LEU A 10 -1.484 1.850 -7.605 0.00 0.00 +0.007 C ENDBRANCH 121 122 ENDBRANCH 75 121 ENDBRANCH 72 75 ENDBRANCH 70 71 BRANCH 70 125 ATOM 125 CB GLN A 9 -3.843 2.124 -0.719 0.00 0.00 +0.041 C BRANCH 125 126 ATOM 126 CG GLN A 9 -5.265 2.699 -0.691 0.00 0.00 +0.098 C BRANCH 126 127 ATOM 127 CD GLN A 9 -5.837 2.890 -2.079 0.00 0.00 +0.211 C ATOM 128 OE1 GLN A 9 -5.179 2.872 -3.114 0.00 0.00 -0.276 OA ATOM 129 NE2 GLN A 9 -7.183 3.102 -2.108 0.00 0.00 -0.329 N ATOM 130 HE21 GLN A 9 -7.732 3.254 -1.272 0.00 0.00 +0.145 HD ATOM 131 HE22 GLN A 9 -7.628 3.241 -3.003 0.00 0.00 +0.145 HD ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 70 125 ENDBRANCH 67 70 ENDBRANCH 21 66 BRANCH 6 132 ATOM 132 CB HIS A 5 2.113 -3.606 1.276 0.00 0.00 +0.086 C BRANCH 132 133 ATOM 133 CG HIS A 5 3.075 -4.678 0.904 0.00 0.00 +0.038 A ATOM 134 ND1 HIS A 5 2.769 -6.016 0.948 0.00 0.00 -0.348 N ATOM 135 HD1 HIS A 5 1.863 -6.409 1.195 0.00 0.00 +0.166 HD ATOM 136 CE1 HIS A 5 3.886 -6.707 0.578 0.00 0.00 +0.196 A ATOM 137 NE2 HIS A 5 4.869 -5.896 0.240 0.00 0.00 -0.244 NA ATOM 138 CD2 HIS A 5 4.369 -4.638 0.439 0.00 0.00 +0.133 A ENDBRANCH 132 133 ENDBRANCH 6 132 BRANCH 11 139 ATOM 139 CB TYR A 6 -1.660 -5.685 -1.775 0.00 0.00 +0.067 C BRANCH 139 140 ATOM 140 CG TYR A 6 -1.746 -5.189 -3.202 0.00 0.00 -0.045 A ATOM 141 CD2 TYR A 6 -1.218 -5.954 -4.252 0.00 0.00 +0.007 A ATOM 142 CE2 TYR A 6 -1.332 -5.517 -5.573 0.00 0.00 +0.045 A ATOM 143 CZ TYR A 6 -1.980 -4.321 -5.848 0.00 0.00 +0.117 A ATOM 144 CE1 TYR A 6 -2.515 -3.551 -4.822 0.00 0.00 +0.045 A ATOM 145 CD1 TYR A 6 -2.398 -3.984 -3.501 0.00 0.00 +0.007 A BRANCH 143 146 ATOM 146 OH TYR A 6 -2.089 -3.940 -7.154 0.00 0.00 -0.507 OA ATOM 147 HH TYR A 6 -2.451 -3.042 -7.170 0.00 0.00 +0.292 HD ENDBRANCH 143 146 ENDBRANCH 139 140 ENDBRANCH 11 139 BRANCH 16 148 ATOM 148 CB TRP A 7 -4.339 -5.974 2.165 0.00 0.00 +0.069 C BRANCH 148 149 ATOM 149 CG TRP A 7 -4.556 -5.112 3.367 0.00 0.00 -0.020 A ATOM 150 CD2 TRP A 7 -3.765 -5.053 4.557 0.00 0.00 +0.003 A ATOM 151 CE2 TRP A 7 -4.350 -4.106 5.401 0.00 0.00 +0.047 A ATOM 152 CZ2 TRP A 7 -3.811 -3.759 6.645 0.00 0.00 +0.026 A ATOM 153 CH2 TRP A 7 -2.645 -4.412 7.051 0.00 0.00 +0.002 A ATOM 154 CZ3 TRP A 7 -2.054 -5.386 6.248 0.00 0.00 +0.001 A ATOM 155 NE1 TRP A 7 -5.487 -3.651 4.774 0.00 0.00 -0.360 N ATOM 156 HE1 TRP A 7 -6.125 -2.971 5.166 0.00 0.00 +0.165 HD ATOM 157 CE3 TRP A 7 -2.606 -5.717 5.004 0.00 0.00 +0.010 A ATOM 158 CD1 TRP A 7 -5.632 -4.265 3.561 0.00 0.00 +0.087 A ENDBRANCH 148 149 ENDBRANCH 16 148 TORSDOF 53