REMARK Name = BDB063507 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C TRP A 5 -1.100 0.604 -1.783 0.00 0.00 +0.234 C ATOM 2 N TRP A 6 -1.371 -0.656 -1.303 0.00 0.00 -0.302 N ATOM 3 H TRP A 6 -2.370 -0.774 -1.420 0.00 0.00 +0.150 HD ATOM 4 O TRP A 5 -1.832 1.119 -2.627 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA TRP A 5 0.143 1.342 -1.270 0.00 0.00 +0.163 C BRANCH 5 7 ATOM 6 C ALA A 4 0.394 1.493 1.249 0.00 0.00 +0.234 C ATOM 7 N TRP A 5 0.569 0.864 0.051 0.00 0.00 -0.302 N ATOM 8 H TRP A 5 0.652 -0.141 0.155 0.00 0.00 +0.150 HD ATOM 9 O ALA A 4 0.391 0.815 2.277 0.00 0.00 -0.274 OA BRANCH 6 11 ATOM 10 CB ALA A 4 0.696 3.647 2.520 0.00 0.00 +0.038 C ATOM 11 CA ALA A 4 0.126 3.006 1.257 0.00 0.00 +0.156 C BRANCH 11 12 ATOM 12 N ALA A 4 -1.328 3.193 1.213 0.00 0.00 -0.303 N ATOM 13 H ALA A 4 -1.841 2.684 1.927 0.00 0.00 +0.149 HD ATOM 14 C GLN A 3 -2.009 4.297 0.786 0.00 0.00 +0.234 C ATOM 15 O GLN A 3 -3.113 4.527 1.288 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA GLN A 3 -1.455 5.117 -0.396 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 N GLN A 3 -1.954 4.628 -1.704 0.00 0.00 -0.302 N ATOM 18 H GLN A 3 -1.262 4.882 -2.402 0.00 0.00 +0.150 HD ATOM 19 C SER A 2 -3.159 5.028 -2.242 0.00 0.00 +0.236 C ATOM 20 O SER A 2 -3.139 5.885 -3.128 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 CA SER A 2 -4.469 4.342 -1.815 0.00 0.00 +0.184 C BRANCH 21 22 ATOM 22 N SER A 2 -4.277 3.100 -1.072 0.00 0.00 -0.301 N ATOM 23 H SER A 2 -3.326 2.755 -0.950 0.00 0.00 +0.150 HD ATOM 24 C CYS A 1 -5.256 2.128 -1.033 0.00 0.00 +0.231 C ATOM 25 O CYS A 1 -6.412 2.328 -1.396 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 CA CYS A 1 -4.743 0.747 -0.582 0.00 0.00 +0.147 C BRANCH 26 27 ATOM 27 N CYS A 1 -3.691 0.909 0.454 0.00 0.00 -0.319 NA ATOM 28 H1 CYS A 1 -4.093 1.437 1.236 0.00 0.00 +0.119 HD ATOM 29 H2 CYS A 1 -3.490 -0.014 0.842 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 CB CYS A 1 -5.901 -0.152 -0.132 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 SG CYS A 1 -5.318 -1.837 0.272 0.00 0.00 -0.176 S ATOM 32 HG CYS A 1 -5.080 -2.233 -0.994 0.00 0.00 +0.102 HD ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 33 ATOM 33 CB SER A 2 -5.439 5.339 -1.163 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 OG SER A 2 -4.976 5.876 0.071 0.00 0.00 -0.393 OA ATOM 35 H SER A 2 -4.556 5.156 0.589 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 21 33 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 36 ATOM 36 CB GLN A 3 -1.630 6.626 -0.169 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 CG GLN A 3 -0.944 7.463 -1.252 0.00 0.00 +0.098 C BRANCH 37 38 ATOM 38 CD GLN A 3 -0.231 8.679 -0.712 0.00 0.00 +0.211 C ATOM 39 OE1 GLN A 3 0.162 8.817 0.439 0.00 0.00 -0.276 OA ATOM 40 NE2 GLN A 3 0.034 9.629 -1.656 0.00 0.00 -0.329 N ATOM 41 HE21 GLN A 3 -0.550 9.702 -2.478 0.00 0.00 +0.145 HD ATOM 42 HE22 GLN A 3 0.424 10.489 -1.297 0.00 0.00 +0.145 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 16 36 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 43 ATOM 43 CB TRP A 5 1.284 1.325 -2.297 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 CG TRP A 5 1.977 2.655 -2.318 0.00 0.00 -0.020 A ATOM 45 CD2 TRP A 5 1.609 3.785 -3.116 0.00 0.00 +0.003 A ATOM 46 CE2 TRP A 5 2.472 4.827 -2.781 0.00 0.00 +0.047 A ATOM 47 CZ2 TRP A 5 2.387 6.094 -3.366 0.00 0.00 +0.026 A ATOM 48 CH2 TRP A 5 1.385 6.301 -4.325 0.00 0.00 +0.002 A ATOM 49 CZ3 TRP A 5 0.504 5.282 -4.681 0.00 0.00 +0.001 A ATOM 50 NE1 TRP A 5 3.342 4.345 -1.831 0.00 0.00 -0.360 N ATOM 51 HE1 TRP A 5 4.088 4.884 -1.417 0.00 0.00 +0.165 HD ATOM 52 CE3 TRP A 5 0.608 4.019 -4.090 0.00 0.00 +0.010 A ATOM 53 CD1 TRP A 5 3.052 3.039 -1.545 0.00 0.00 +0.087 A ENDBRANCH 43 44 ENDBRANCH 5 43 ENDBRANCH 1 5 BRANCH 2 54 ATOM 54 CA TRP A 6 -0.757 -1.854 -1.919 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 C TRP A 6 0.717 -2.016 -1.529 0.00 0.00 +0.234 C ATOM 56 N TYR A 7 0.898 -2.151 -0.160 0.00 0.00 -0.302 N ATOM 57 H TYR A 7 0.066 -2.381 0.375 0.00 0.00 +0.150 HD ATOM 58 O TRP A 6 1.638 -2.035 -2.336 0.00 0.00 -0.274 OA BRANCH 56 59 ATOM 59 CA TYR A 7 2.144 -2.738 0.373 0.00 0.00 +0.163 C BRANCH 59 60 ATOM 60 C TYR A 7 2.053 -4.277 0.194 0.00 0.00 +0.234 C ATOM 61 N GLN A 8 3.059 -5.122 0.548 0.00 0.00 -0.302 N ATOM 62 H GLN A 8 2.808 -6.087 0.361 0.00 0.00 +0.150 HD ATOM 63 O TYR A 7 1.045 -4.788 -0.315 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 CA GLN A 8 4.214 -4.886 1.409 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C GLN A 8 5.296 -4.050 0.686 0.00 0.00 +0.234 C ATOM 66 N CYS A 9 6.212 -3.467 1.526 0.00 0.00 -0.300 N ATOM 67 H CYS A 9 6.083 -3.479 2.534 0.00 0.00 +0.150 HD ATOM 68 O GLN A 8 5.358 -3.926 -0.532 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 CA CYS A 9 7.324 -2.636 1.044 0.00 0.00 +0.191 C BRANCH 69 70 ATOM 70 C CYS A 9 8.301 -2.362 2.184 0.00 0.00 +0.326 C ATOM 71 O CYS A 9 9.324 -1.702 2.128 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 OXT CYS A 9 7.927 -2.925 3.364 0.00 0.00 -0.479 OA ATOM 73 HXT CYS A 9 8.625 -2.634 3.989 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 69 70 BRANCH 69 74 ATOM 74 CB CYS A 9 6.880 -1.313 0.404 0.00 0.00 +0.099 C BRANCH 74 75 ATOM 75 SG CYS A 9 5.813 -0.287 1.478 0.00 0.00 -0.176 S ATOM 76 HG CYS A 9 5.610 0.693 0.582 0.00 0.00 +0.102 HD ENDBRANCH 74 75 ENDBRANCH 69 74 ENDBRANCH 66 69 ENDBRANCH 64 65 BRANCH 64 77 ATOM 77 CB GLN A 8 4.827 -6.220 1.902 0.00 0.00 +0.041 C BRANCH 77 78 ATOM 78 CG GLN A 8 5.005 -6.241 3.424 0.00 0.00 +0.098 C BRANCH 78 79 ATOM 79 CD GLN A 8 3.674 -6.223 4.151 0.00 0.00 +0.211 C ATOM 80 OE1 GLN A 8 2.610 -6.542 3.637 0.00 0.00 -0.276 OA ATOM 81 NE2 GLN A 8 3.745 -5.845 5.457 0.00 0.00 -0.329 N ATOM 82 HE21 GLN A 8 2.869 -5.724 5.950 0.00 0.00 +0.145 HD ATOM 83 HE22 GLN A 8 4.565 -5.415 5.857 0.00 0.00 +0.145 HD ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 64 77 ENDBRANCH 61 64 ENDBRANCH 59 60 BRANCH 59 84 ATOM 84 CB TYR A 7 2.390 -2.197 1.789 0.00 0.00 +0.067 C BRANCH 84 85 ATOM 85 CG TYR A 7 1.609 -2.689 2.992 0.00 0.00 -0.045 A ATOM 86 CD2 TYR A 7 1.917 -2.092 4.232 0.00 0.00 +0.007 A ATOM 87 CE2 TYR A 7 1.301 -2.517 5.410 0.00 0.00 +0.045 A ATOM 88 CZ TYR A 7 0.379 -3.549 5.368 0.00 0.00 +0.117 A ATOM 89 CE1 TYR A 7 0.036 -4.139 4.156 0.00 0.00 +0.045 A ATOM 90 CD1 TYR A 7 0.639 -3.704 2.972 0.00 0.00 +0.007 A BRANCH 88 91 ATOM 91 OH TYR A 7 -0.168 -3.967 6.544 0.00 0.00 -0.507 OA ATOM 92 HH TYR A 7 -0.815 -4.667 6.351 0.00 0.00 +0.292 HD ENDBRANCH 88 91 ENDBRANCH 84 85 ENDBRANCH 59 84 ENDBRANCH 56 59 ENDBRANCH 54 55 BRANCH 54 93 ATOM 93 CB TRP A 6 -0.970 -1.987 -3.441 0.00 0.00 +0.069 C BRANCH 93 94 ATOM 94 CG TRP A 6 -2.426 -2.038 -3.822 0.00 0.00 -0.020 A ATOM 95 CD2 TRP A 6 -3.375 -3.072 -3.523 0.00 0.00 +0.003 A ATOM 96 CE2 TRP A 6 -4.613 -2.659 -4.022 0.00 0.00 +0.047 A ATOM 97 CZ2 TRP A 6 -5.782 -3.413 -3.884 0.00 0.00 +0.026 A ATOM 98 CH2 TRP A 6 -5.681 -4.638 -3.224 0.00 0.00 +0.002 A ATOM 99 CZ3 TRP A 6 -4.463 -5.088 -2.718 0.00 0.00 +0.001 A ATOM 100 NE1 TRP A 6 -4.419 -1.442 -4.630 0.00 0.00 -0.360 N ATOM 101 HE1 TRP A 6 -5.145 -0.913 -5.100 0.00 0.00 +0.165 HD ATOM 102 CE3 TRP A 6 -3.300 -4.319 -2.869 0.00 0.00 +0.010 A ATOM 103 CD1 TRP A 6 -3.113 -1.060 -4.513 0.00 0.00 +0.087 A ENDBRANCH 93 94 ENDBRANCH 54 93 ENDBRANCH 2 54 TORSDOF 38