REMARK Name = BDB055190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA TYR A 6 3.014 2.014 -0.112 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C TYR A 6 3.280 0.644 -0.780 0.00 0.00 +0.234 C ATOM 3 N TRP A 7 3.419 -0.401 0.106 0.00 0.00 -0.302 N ATOM 4 H TRP A 7 3.617 -0.168 1.073 0.00 0.00 +0.150 HD ATOM 5 O TYR A 6 3.280 0.476 -2.001 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA TRP A 7 3.913 -1.696 -0.349 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C TRP A 7 3.773 -2.750 0.774 0.00 0.00 +0.234 C ATOM 8 N ALA A 8 3.837 -4.057 0.325 0.00 0.00 -0.303 N ATOM 9 H ALA A 8 3.596 -4.212 -0.646 0.00 0.00 +0.149 HD ATOM 10 O TRP A 7 3.714 -2.445 1.964 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA ALA A 8 3.838 -5.240 1.195 0.00 0.00 +0.156 C ATOM 12 CB ALA A 8 4.695 -5.106 2.452 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 C ALA A 8 2.407 -5.740 1.503 0.00 0.00 +0.234 C ATOM 14 N GLN A 9 1.746 -6.258 0.391 0.00 0.00 -0.302 N ATOM 15 H GLN A 9 2.339 -6.546 -0.376 0.00 0.00 +0.150 HD ATOM 16 O ALA A 8 1.897 -5.703 2.616 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 CA GLN A 9 0.465 -6.982 0.486 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C GLN A 9 -0.785 -6.080 0.697 0.00 0.00 +0.234 C ATOM 19 N GLU A 10 -0.666 -4.805 0.208 0.00 0.00 -0.302 N ATOM 20 H GLU A 10 0.268 -4.451 0.035 0.00 0.00 +0.150 HD ATOM 21 O GLN A 9 -1.855 -6.533 1.104 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA GLU A 10 -1.768 -3.838 0.159 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C GLU A 10 -1.967 -3.534 -1.343 0.00 0.00 +0.234 C ATOM 24 N THR A 11 -3.017 -4.230 -1.907 0.00 0.00 -0.300 N ATOM 25 H THR A 11 -3.668 -4.706 -1.293 0.00 0.00 +0.150 HD ATOM 26 O GLU A 10 -1.186 -2.854 -2.008 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 CA THR A 11 -3.220 -4.356 -3.349 0.00 0.00 +0.187 C BRANCH 27 28 ATOM 28 C THR A 11 -4.634 -3.891 -3.768 0.00 0.00 +0.237 C ATOM 29 N SER A 12 -5.185 -2.803 -3.133 0.00 0.00 -0.299 N ATOM 30 H SER A 12 -6.152 -2.709 -3.428 0.00 0.00 +0.150 HD ATOM 31 O THR A 11 -5.239 -4.391 -4.720 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 CA SER A 12 -4.477 -1.504 -3.157 0.00 0.00 +0.207 C BRANCH 32 33 ATOM 33 C SER A 12 -4.410 -0.788 -1.800 0.00 0.00 +0.328 C ATOM 34 O SER A 12 -4.046 -1.297 -0.752 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 OXT SER A 12 -4.488 0.556 -1.904 0.00 0.00 -0.479 OA ATOM 36 HXT SER A 12 -4.176 0.909 -1.024 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 37 ATOM 37 CB SER A 12 -4.960 -0.626 -4.334 0.00 0.00 +0.189 C BRANCH 37 38 ATOM 38 OG SER A 12 -4.118 -0.849 -5.479 0.00 0.00 -0.393 OA ATOM 39 H SER A 12 -3.267 -0.400 -5.295 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 29 32 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 CB THR A 11 -2.939 -5.806 -3.811 0.00 0.00 +0.141 C ATOM 41 CG2 THR A 11 -3.945 -6.837 -3.307 0.00 0.00 +0.040 C BRANCH 40 42 ATOM 42 OG1 THR A 11 -2.826 -5.913 -5.228 0.00 0.00 -0.390 OA ATOM 43 HG1 THR A 11 -3.643 -5.549 -5.638 0.00 0.00 +0.210 HD ENDBRANCH 40 42 ENDBRANCH 27 40 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 44 ATOM 44 CB GLU A 10 -1.442 -2.580 0.969 0.00 0.00 +0.043 C BRANCH 44 45 ATOM 45 CG GLU A 10 -1.718 -2.777 2.469 0.00 0.00 +0.123 C BRANCH 45 46 ATOM 46 CD GLU A 10 -0.706 -3.633 3.184 0.00 0.00 +0.305 C ATOM 47 OE1 GLU A 10 -0.943 -4.337 4.160 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 OE2 GLU A 10 0.530 -3.553 2.667 0.00 0.00 -0.481 OA ATOM 49 HE2 GLU A 10 1.026 -4.261 3.133 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 22 44 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 50 ATOM 50 CB GLN A 9 0.497 -8.143 1.501 0.00 0.00 +0.041 C BRANCH 50 51 ATOM 51 CG GLN A 9 -0.391 -9.317 1.071 0.00 0.00 +0.098 C BRANCH 51 52 ATOM 52 CD GLN A 9 -1.307 -9.807 2.172 0.00 0.00 +0.211 C ATOM 53 OE1 GLN A 9 -1.208 -10.929 2.664 0.00 0.00 -0.276 OA ATOM 54 NE2 GLN A 9 -2.283 -8.943 2.564 0.00 0.00 -0.329 N ATOM 55 HE21 GLN A 9 -2.330 -7.978 2.239 0.00 0.00 +0.145 HD ATOM 56 HE22 GLN A 9 -2.839 -9.213 3.374 0.00 0.00 +0.145 HD ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 17 50 ENDBRANCH 14 17 ENDBRANCH 11 13 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 57 ATOM 57 CB TRP A 7 5.378 -1.643 -0.849 0.00 0.00 +0.069 C BRANCH 57 58 ATOM 58 CG TRP A 7 6.297 -0.849 0.042 0.00 0.00 -0.020 A ATOM 59 CD2 TRP A 7 6.870 0.431 -0.255 0.00 0.00 +0.003 A ATOM 60 CE2 TRP A 7 7.577 0.846 0.877 0.00 0.00 +0.047 A ATOM 61 CZ2 TRP A 7 8.240 2.078 0.954 0.00 0.00 +0.026 A ATOM 62 CH2 TRP A 7 8.181 2.914 -0.167 0.00 0.00 +0.002 A ATOM 63 CZ3 TRP A 7 7.492 2.529 -1.317 0.00 0.00 +0.001 A ATOM 64 NE1 TRP A 7 7.458 -0.154 1.813 0.00 0.00 -0.360 N ATOM 65 HE1 TRP A 7 7.845 -0.097 2.749 0.00 0.00 +0.165 HD ATOM 66 CE3 TRP A 7 6.845 1.287 -1.375 0.00 0.00 +0.010 A ATOM 67 CD1 TRP A 7 6.704 -1.182 1.317 0.00 0.00 +0.087 A ENDBRANCH 57 58 ENDBRANCH 6 57 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 69 ATOM 68 C HIS A 5 3.465 2.664 2.322 0.00 0.00 +0.234 C ATOM 69 N TYR A 6 3.808 2.079 1.138 0.00 0.00 -0.302 N ATOM 70 H TYR A 6 4.816 2.042 1.001 0.00 0.00 +0.150 HD ATOM 71 O HIS A 5 4.376 3.131 3.009 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 CA HIS A 5 1.965 2.798 2.711 0.00 0.00 +0.165 C BRANCH 72 74 ATOM 73 C GLU A 4 -0.022 1.162 2.432 0.00 0.00 +0.234 C ATOM 74 N HIS A 5 1.289 1.517 2.469 0.00 0.00 -0.302 N ATOM 75 H HIS A 5 1.883 0.697 2.417 0.00 0.00 +0.150 HD ATOM 76 O GLU A 4 -0.289 0.015 2.070 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 CA GLU A 4 -1.142 2.171 2.769 0.00 0.00 +0.159 C BRANCH 77 79 ATOM 78 C PHE A 3 -2.403 2.396 0.552 0.00 0.00 +0.234 C ATOM 79 N GLU A 4 -2.238 1.931 1.813 0.00 0.00 -0.302 N ATOM 80 H GLU A 4 -2.821 1.119 2.017 0.00 0.00 +0.150 HD ATOM 81 O PHE A 3 -3.301 1.888 -0.134 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 CA PHE A 3 -1.533 3.541 -0.016 0.00 0.00 +0.163 C BRANCH 82 84 ATOM 83 C THR A 2 -0.742 2.529 -2.167 0.00 0.00 +0.236 C ATOM 84 N PHE A 3 -1.583 3.385 -1.482 0.00 0.00 -0.302 N ATOM 85 H PHE A 3 -2.523 3.460 -1.879 0.00 0.00 +0.150 HD ATOM 86 O THR A 2 0.224 1.998 -1.625 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 CA THR A 2 -1.018 2.501 -3.686 0.00 0.00 +0.187 C BRANCH 87 89 ATOM 88 C LEU A 1 -0.729 4.377 -5.320 0.00 0.00 +0.231 C ATOM 89 N THR A 2 -0.268 3.630 -4.269 0.00 0.00 -0.301 N ATOM 90 H THR A 2 0.729 3.459 -4.364 0.00 0.00 +0.150 HD ATOM 91 O LEU A 1 0.053 4.659 -6.235 0.00 0.00 -0.274 OA BRANCH 88 92 ATOM 92 CA LEU A 1 -2.207 4.817 -5.306 0.00 0.00 +0.138 C BRANCH 92 93 ATOM 93 N LEU A 1 -2.292 6.254 -5.615 0.00 0.00 -0.320 NA ATOM 94 H1 LEU A 1 -1.663 6.760 -4.993 0.00 0.00 +0.119 HD ATOM 95 H2 LEU A 1 -1.903 6.409 -6.547 0.00 0.00 +0.119 HD ENDBRANCH 92 93 BRANCH 92 96 ATOM 96 CB LEU A 1 -2.997 3.951 -6.302 0.00 0.00 +0.031 C BRANCH 96 98 ATOM 97 CD1 LEU A 1 -5.262 5.123 -6.075 0.00 0.00 +0.007 C ATOM 98 CG LEU A 1 -4.491 3.802 -5.981 0.00 0.00 -0.015 C ATOM 99 CD2 LEU A 1 -5.117 2.776 -6.928 0.00 0.00 +0.007 C ENDBRANCH 96 98 ENDBRANCH 92 96 ENDBRANCH 88 92 ENDBRANCH 87 89 BRANCH 87 100 ATOM 100 CB THR A 2 -0.700 1.168 -4.413 0.00 0.00 +0.141 C ATOM 101 CG2 THR A 2 0.655 0.538 -4.134 0.00 0.00 +0.040 C BRANCH 100 102 ATOM 102 OG1 THR A 2 -1.750 0.214 -4.186 0.00 0.00 -0.390 OA ATOM 103 HG1 THR A 2 -1.423 -0.386 -3.477 0.00 0.00 +0.210 HD ENDBRANCH 100 102 ENDBRANCH 87 100 ENDBRANCH 83 87 ENDBRANCH 82 84 BRANCH 82 104 ATOM 104 CB PHE A 3 -2.128 4.918 0.315 0.00 0.00 +0.067 C BRANCH 104 105 ATOM 105 CG PHE A 3 -1.854 5.487 1.682 0.00 0.00 -0.045 A ATOM 106 CD2 PHE A 3 -0.555 5.857 2.050 0.00 0.00 +0.004 A ATOM 107 CE2 PHE A 3 -0.305 6.440 3.291 0.00 0.00 +0.000 A ATOM 108 CZ PHE A 3 -1.354 6.659 4.180 0.00 0.00 +0.000 A ATOM 109 CE1 PHE A 3 -2.651 6.293 3.826 0.00 0.00 +0.000 A ATOM 110 CD1 PHE A 3 -2.904 5.726 2.578 0.00 0.00 +0.004 A ENDBRANCH 104 105 ENDBRANCH 82 104 ENDBRANCH 78 82 ENDBRANCH 77 79 BRANCH 77 111 ATOM 111 CB GLU A 4 -1.612 1.929 4.224 0.00 0.00 +0.043 C BRANCH 111 112 ATOM 112 CG GLU A 4 -3.024 2.418 4.570 0.00 0.00 +0.123 C BRANCH 112 113 ATOM 113 CD GLU A 4 -4.089 1.441 4.134 0.00 0.00 +0.305 C ATOM 114 OE1 GLU A 4 -3.918 0.398 3.525 0.00 0.00 -0.251 OA BRANCH 113 115 ATOM 115 OE2 GLU A 4 -5.329 1.875 4.412 0.00 0.00 -0.481 OA ATOM 116 HE2 GLU A 4 -5.905 1.144 4.106 0.00 0.00 +0.295 HD ENDBRANCH 113 115 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 77 111 ENDBRANCH 73 77 ENDBRANCH 72 74 BRANCH 72 117 ATOM 117 CB HIS A 5 1.828 3.338 4.141 0.00 0.00 +0.088 C BRANCH 117 118 ATOM 118 CG HIS A 5 2.194 2.342 5.191 0.00 0.00 +0.061 A ATOM 119 ND1 HIS A 5 1.325 1.323 5.533 0.00 0.00 -0.241 NA ATOM 120 CE1 HIS A 5 1.956 0.619 6.445 0.00 0.00 +0.196 A ATOM 121 NE2 HIS A 5 3.191 1.141 6.713 0.00 0.00 -0.351 N ATOM 122 HE2 HIS A 5 3.863 0.775 7.377 0.00 0.00 +0.166 HD ATOM 123 CD2 HIS A 5 3.354 2.245 5.925 0.00 0.00 +0.107 A ENDBRANCH 117 118 ENDBRANCH 72 117 ENDBRANCH 68 72 ENDBRANCH 1 69 BRANCH 1 124 ATOM 124 CB TYR A 6 3.386 3.129 -1.109 0.00 0.00 +0.067 C BRANCH 124 125 ATOM 125 CG TYR A 6 3.104 4.547 -0.668 0.00 0.00 -0.045 A ATOM 126 CD2 TYR A 6 1.986 5.232 -1.172 0.00 0.00 +0.007 A ATOM 127 CE2 TYR A 6 1.735 6.555 -0.805 0.00 0.00 +0.045 A ATOM 128 CZ TYR A 6 2.570 7.182 0.112 0.00 0.00 +0.117 A ATOM 129 CE1 TYR A 6 3.691 6.527 0.611 0.00 0.00 +0.045 A ATOM 130 CD1 TYR A 6 3.956 5.215 0.219 0.00 0.00 +0.007 A BRANCH 128 131 ATOM 131 OH TYR A 6 2.342 8.454 0.539 0.00 0.00 -0.507 OA ATOM 132 HH TYR A 6 1.555 8.792 0.086 0.00 0.00 +0.292 HD ENDBRANCH 128 131 ENDBRANCH 124 125 ENDBRANCH 1 124 TORSDOF 53