REMARK Name = BDB050221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N TRP A 7 -5.795 0.042 0.732 0.00 0.00 -0.302 N ATOM 2 H TRP A 7 -6.661 -0.136 1.230 0.00 0.00 +0.150 HD ATOM 3 C TYR A 6 -4.705 -0.225 1.502 0.00 0.00 +0.234 C ATOM 4 O TYR A 6 -4.914 -0.726 2.616 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 CA TYR A 6 -3.264 0.122 1.062 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N TYR A 6 -2.386 -0.168 2.212 0.00 0.00 -0.302 N ATOM 7 H TYR A 6 -2.819 -0.695 2.964 0.00 0.00 +0.150 HD ATOM 8 C GLU A 5 -1.175 0.457 2.398 0.00 0.00 +0.234 C ATOM 9 O GLU A 5 -0.743 1.297 1.607 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 CA GLU A 5 -0.362 -0.010 3.632 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 N GLU A 5 0.888 0.747 3.684 0.00 0.00 -0.302 N ATOM 12 H GLU A 5 0.789 1.757 3.663 0.00 0.00 +0.150 HD ATOM 13 C ALA A 4 2.070 0.228 3.193 0.00 0.00 +0.234 C ATOM 14 O ALA A 4 2.161 -0.914 2.747 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 CA ALA A 4 3.277 1.195 3.297 0.00 0.00 +0.156 C ATOM 16 CB ALA A 4 3.127 2.368 2.337 0.00 0.00 +0.038 C BRANCH 15 17 ATOM 17 N ALA A 4 4.504 0.462 3.000 0.00 0.00 -0.303 N ATOM 18 H ALA A 4 4.642 0.234 2.026 0.00 0.00 +0.149 HD ATOM 19 C PHE A 3 5.055 -0.382 3.942 0.00 0.00 +0.234 C ATOM 20 O PHE A 3 4.712 -0.351 5.123 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA PHE A 3 6.191 -1.308 3.430 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N PHE A 3 6.713 -2.179 4.499 0.00 0.00 -0.302 N ATOM 23 H PHE A 3 7.675 -2.025 4.774 0.00 0.00 +0.150 HD ATOM 24 C SER A 2 6.145 -3.226 5.162 0.00 0.00 +0.236 C ATOM 25 O SER A 2 6.887 -3.888 5.895 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 CA SER A 2 4.683 -3.632 4.911 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 N SER A 2 4.654 -4.507 3.738 0.00 0.00 -0.301 N ATOM 28 H SER A 2 5.505 -4.976 3.428 0.00 0.00 +0.150 HD ATOM 29 C THR A 1 3.498 -4.985 3.168 0.00 0.00 +0.233 C ATOM 30 O THR A 1 2.381 -4.726 3.608 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 CA THR A 1 3.747 -5.808 1.886 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N THR A 1 5.121 -6.402 1.920 0.00 0.00 -0.318 NA ATOM 33 H1 THR A 1 5.300 -6.811 0.999 0.00 0.00 +0.119 HD ATOM 34 H2 THR A 1 5.027 -7.233 2.525 0.00 0.00 +0.119 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 CB THR A 1 2.647 -6.882 1.710 0.00 0.00 +0.137 C ATOM 36 CG2 THR A 1 2.543 -7.371 0.270 0.00 0.00 +0.040 C BRANCH 35 37 ATOM 37 OG1 THR A 1 2.967 -8.014 2.535 0.00 0.00 -0.390 OA ATOM 38 HG1 THR A 1 2.158 -8.550 2.605 0.00 0.00 +0.210 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 39 ATOM 39 CB SER A 2 4.139 -4.336 6.173 0.00 0.00 +0.187 C BRANCH 39 40 ATOM 40 OG SER A 2 2.706 -4.328 6.239 0.00 0.00 -0.393 OA ATOM 41 H SER A 2 2.381 -4.510 5.329 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 26 39 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 42 ATOM 42 CB PHE A 3 5.876 -2.095 2.142 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 CG PHE A 3 6.311 -1.380 0.877 0.00 0.00 -0.045 A ATOM 44 CD2 PHE A 3 5.361 -0.955 -0.059 0.00 0.00 +0.004 A ATOM 45 CE2 PHE A 3 5.748 -0.231 -1.186 0.00 0.00 +0.000 A ATOM 46 CZ PHE A 3 7.092 0.071 -1.397 0.00 0.00 +0.000 A ATOM 47 CE1 PHE A 3 8.052 -0.392 -0.504 0.00 0.00 +0.000 A ATOM 48 CD1 PHE A 3 7.667 -1.108 0.633 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 21 42 ENDBRANCH 19 21 ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 49 ATOM 49 CB GLU A 5 -1.134 0.180 4.941 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 CG GLU A 5 -0.358 -0.371 6.138 0.00 0.00 +0.123 C BRANCH 50 51 ATOM 51 CD GLU A 5 -1.204 -0.308 7.375 0.00 0.00 +0.305 C ATOM 52 OE1 GLU A 5 -2.134 -1.048 7.646 0.00 0.00 -0.251 OA BRANCH 51 53 ATOM 53 OE2 GLU A 5 -0.867 0.706 8.190 0.00 0.00 -0.481 OA ATOM 54 HE2 GLU A 5 -1.468 0.607 8.959 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 10 49 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 55 ATOM 55 CB TYR A 6 -2.752 -0.584 -0.205 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 CG TYR A 6 -3.100 -2.046 -0.407 0.00 0.00 -0.045 A ATOM 57 CD2 TYR A 6 -3.001 -2.986 0.629 0.00 0.00 +0.007 A ATOM 58 CE2 TYR A 6 -3.318 -4.330 0.410 0.00 0.00 +0.045 A ATOM 59 CZ TYR A 6 -3.715 -4.746 -0.853 0.00 0.00 +0.117 A ATOM 60 CE1 TYR A 6 -3.785 -3.844 -1.903 0.00 0.00 +0.045 A ATOM 61 CD1 TYR A 6 -3.476 -2.500 -1.682 0.00 0.00 +0.007 A BRANCH 59 62 ATOM 62 OH TYR A 6 -4.034 -6.047 -1.112 0.00 0.00 -0.507 OA ATOM 63 HH TYR A 6 -4.008 -6.540 -0.275 0.00 0.00 +0.292 HD ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 5 55 ENDBRANCH 3 5 BRANCH 1 64 ATOM 64 CA TRP A 7 -5.888 0.525 -0.648 0.00 0.00 +0.163 C BRANCH 64 67 ATOM 65 N ASN A 8 -5.048 2.426 -1.951 0.00 0.00 -0.302 N ATOM 66 H ASN A 8 -4.744 1.696 -2.582 0.00 0.00 +0.150 HD ATOM 67 C TRP A 7 -5.539 2.027 -0.721 0.00 0.00 +0.234 C ATOM 68 O TRP A 7 -5.698 2.806 0.216 0.00 0.00 -0.274 OA BRANCH 65 69 ATOM 69 CA ASN A 8 -4.446 3.749 -2.171 0.00 0.00 +0.168 C BRANCH 69 72 ATOM 70 N LEU A 9 -2.385 4.966 -1.441 0.00 0.00 -0.302 N ATOM 71 H LEU A 9 -2.876 5.793 -1.744 0.00 0.00 +0.150 HD ATOM 72 C ASN A 8 -3.086 3.782 -1.430 0.00 0.00 +0.234 C ATOM 73 O ASN A 8 -2.569 2.747 -1.001 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 CA LEU A 9 -1.209 5.251 -0.590 0.00 0.00 +0.159 C BRANCH 74 75 ATOM 75 C LEU A 9 0.035 4.309 -0.563 0.00 0.00 +0.234 C ATOM 76 N LEU A 10 0.010 3.247 -1.445 0.00 0.00 -0.302 N ATOM 77 H LEU A 10 -0.940 2.897 -1.534 0.00 0.00 +0.150 HD ATOM 78 O LEU A 9 1.003 4.545 0.160 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 CA LEU A 10 1.008 2.178 -1.296 0.00 0.00 +0.159 C BRANCH 79 80 ATOM 80 C LEU A 10 2.405 2.644 -1.761 0.00 0.00 +0.234 C ATOM 81 N SER A 11 2.388 3.525 -2.826 0.00 0.00 -0.301 N ATOM 82 H SER A 11 1.471 3.713 -3.229 0.00 0.00 +0.150 HD ATOM 83 O LEU A 10 3.440 2.144 -1.324 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA SER A 11 3.551 3.761 -3.677 0.00 0.00 +0.185 C BRANCH 84 85 ATOM 85 C SER A 11 3.693 2.529 -4.604 0.00 0.00 +0.239 C ATOM 86 N PRO A 12 2.801 2.418 -5.679 0.00 0.00 -0.286 N ATOM 87 CA PRO A 12 2.290 3.566 -6.454 0.00 0.00 +0.184 C ATOM 88 CB PRO A 12 2.063 2.999 -7.863 0.00 0.00 +0.035 C ATOM 89 CG PRO A 12 2.971 1.780 -7.926 0.00 0.00 +0.021 C ATOM 90 CD PRO A 12 2.860 1.230 -6.518 0.00 0.00 +0.109 C ATOM 91 O SER A 11 4.501 1.624 -4.369 0.00 0.00 -0.273 OA BRANCH 87 92 ATOM 92 C PRO A 12 1.006 4.212 -5.916 0.00 0.00 +0.325 C ATOM 93 O PRO A 12 0.610 4.218 -4.759 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT PRO A 12 0.362 4.943 -6.851 0.00 0.00 -0.479 OA ATOM 95 HXT PRO A 12 -0.357 5.398 -6.359 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 87 92 ENDBRANCH 84 85 BRANCH 84 96 ATOM 96 CB SER A 11 4.846 4.062 -2.910 0.00 0.00 +0.187 C BRANCH 96 97 ATOM 97 OG SER A 11 5.641 4.998 -3.654 0.00 0.00 -0.393 OA ATOM 98 H SER A 11 6.441 5.149 -3.117 0.00 0.00 +0.209 HD ENDBRANCH 96 97 ENDBRANCH 84 96 ENDBRANCH 81 84 ENDBRANCH 79 80 BRANCH 79 99 ATOM 99 CB LEU A 10 0.562 0.976 -2.148 0.00 0.00 +0.034 C BRANCH 99 100 ATOM 100 CG LEU A 10 1.398 -0.312 -1.992 0.00 0.00 -0.015 C ATOM 101 CD2 LEU A 10 0.792 -1.423 -2.857 0.00 0.00 +0.007 C ATOM 102 CD1 LEU A 10 1.495 -0.785 -0.543 0.00 0.00 +0.007 C ENDBRANCH 99 100 ENDBRANCH 79 99 ENDBRANCH 76 79 ENDBRANCH 74 75 BRANCH 74 103 ATOM 103 CB LEU A 9 -1.577 5.728 0.833 0.00 0.00 +0.034 C BRANCH 103 105 ATOM 104 CD1 LEU A 9 -3.740 4.931 1.877 0.00 0.00 +0.007 C ATOM 105 CG LEU A 9 -2.239 4.665 1.734 0.00 0.00 -0.015 C ATOM 106 CD2 LEU A 9 -1.602 4.644 3.127 0.00 0.00 +0.007 C ENDBRANCH 103 105 ENDBRANCH 74 103 ENDBRANCH 70 74 ENDBRANCH 69 72 BRANCH 69 107 ATOM 107 CB ASN A 8 -5.400 4.915 -1.884 0.00 0.00 +0.127 C BRANCH 107 108 ATOM 108 CG ASN A 8 -5.864 5.569 -3.167 0.00 0.00 +0.213 C ATOM 109 OD1 ASN A 8 -5.639 5.137 -4.293 0.00 0.00 -0.276 OA ATOM 110 ND2 ASN A 8 -6.558 6.731 -2.997 0.00 0.00 -0.329 N ATOM 111 HD21 ASN A 8 -6.978 7.122 -3.835 0.00 0.00 +0.145 HD ATOM 112 HD22 ASN A 8 -7.007 6.955 -2.118 0.00 0.00 +0.145 HD ENDBRANCH 107 108 ENDBRANCH 69 107 ENDBRANCH 65 69 ENDBRANCH 64 67 BRANCH 64 113 ATOM 113 CB TRP A 7 -7.302 0.304 -1.217 0.00 0.00 +0.069 C BRANCH 113 114 ATOM 114 CG TRP A 7 -7.344 0.348 -2.718 0.00 0.00 -0.020 A ATOM 115 CD2 TRP A 7 -7.073 -0.730 -3.619 0.00 0.00 +0.003 A ATOM 116 CE2 TRP A 7 -7.189 -0.230 -4.915 0.00 0.00 +0.047 A ATOM 117 CZ2 TRP A 7 -6.976 -1.018 -6.051 0.00 0.00 +0.026 A ATOM 118 CH2 TRP A 7 -6.646 -2.363 -5.856 0.00 0.00 +0.002 A ATOM 119 CZ3 TRP A 7 -6.530 -2.894 -4.573 0.00 0.00 +0.001 A ATOM 120 NE1 TRP A 7 -7.539 1.097 -4.814 0.00 0.00 -0.360 N ATOM 121 HE1 TRP A 7 -7.751 1.704 -5.592 0.00 0.00 +0.165 HD ATOM 122 CE3 TRP A 7 -6.740 -2.090 -3.447 0.00 0.00 +0.010 A ATOM 123 CD1 TRP A 7 -7.654 1.447 -3.497 0.00 0.00 +0.087 A ENDBRANCH 113 114 ENDBRANCH 64 113 ENDBRANCH 1 64 TORSDOF 47