REMARK Name = BDB054946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 7 -0.392 3.959 1.354 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 7 -0.440 2.659 0.690 0.00 0.00 -0.302 N ATOM 3 H UNK A 7 -1.329 2.405 0.276 0.00 0.00 +0.150 HD ATOM 4 C ASN A 6 0.540 1.697 0.814 0.00 0.00 +0.234 C ATOM 5 O ASN A 6 1.714 1.966 1.039 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA ASN A 6 0.095 0.261 0.483 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N ASN A 6 0.102 0.097 -0.972 0.00 0.00 -0.302 N ATOM 8 H ASN A 6 0.776 0.665 -1.475 0.00 0.00 +0.150 HD ATOM 9 C ALA A 5 -0.117 -1.167 -1.478 0.00 0.00 +0.234 C ATOM 10 O ALA A 5 -0.658 -2.042 -0.792 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA ALA A 5 0.252 -1.429 -2.956 0.00 0.00 +0.156 C ATOM 12 CB ALA A 5 1.655 -0.965 -3.329 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 N ALA A 5 -0.018 -2.858 -3.176 0.00 0.00 -0.303 N ATOM 14 H ALA A 5 -0.971 -3.085 -2.898 0.00 0.00 +0.149 HD ATOM 15 C TYR A 4 0.903 -3.812 -2.749 0.00 0.00 +0.234 C ATOM 16 O TYR A 4 2.093 -3.762 -3.055 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA TYR A 4 0.280 -4.952 -1.902 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N TYR A 4 1.235 -5.523 -0.959 0.00 0.00 -0.302 N ATOM 19 H TYR A 4 1.701 -6.396 -1.212 0.00 0.00 +0.150 HD ATOM 20 C UNK A 3 1.800 -4.783 0.046 0.00 0.00 +0.234 C ATOM 21 O UNK A 3 1.614 -3.564 0.151 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C UNK A 3 2.702 -5.520 1.066 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N UNK A 3 3.051 -6.937 0.846 0.00 0.00 -0.302 N ATOM 24 H UNK A 3 3.617 -7.242 1.628 0.00 0.00 +0.150 HD ATOM 25 C ALA A 2 3.647 -7.306 -0.348 0.00 0.00 +0.234 C ATOM 26 O ALA A 2 2.939 -7.579 -1.320 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA ALA A 2 5.185 -7.467 -0.323 0.00 0.00 +0.156 C ATOM 28 CB ALA A 2 5.726 -8.025 -1.637 0.00 0.00 +0.038 C BRANCH 27 29 ATOM 29 N ALA A 2 5.814 -6.215 0.068 0.00 0.00 -0.303 N ATOM 30 H ALA A 2 6.228 -6.074 0.996 0.00 0.00 +0.149 HD ATOM 31 C THR A 1 5.727 -5.056 -0.679 0.00 0.00 +0.233 C ATOM 32 O THR A 1 5.144 -5.003 -1.751 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA THR A 1 6.453 -3.850 -0.038 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N THR A 1 6.650 -4.125 1.426 0.00 0.00 -0.318 NA ATOM 35 H1 THR A 1 5.759 -3.873 1.872 0.00 0.00 +0.119 HD ATOM 36 H2 THR A 1 7.295 -3.414 1.782 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 CB THR A 1 5.711 -2.503 -0.231 0.00 0.00 +0.137 C ATOM 38 CG2 THR A 1 5.468 -2.091 -1.676 0.00 0.00 +0.040 C BRANCH 37 39 ATOM 39 OG1 THR A 1 4.485 -2.489 0.514 0.00 0.00 -0.390 OA ATOM 40 HG1 THR A 1 3.752 -2.727 -0.094 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 41 ATOM 41 C UNK A 3 2.005 -5.364 2.439 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 C UNK A 3 2.922 -5.602 3.605 0.00 0.00 -0.020 A ATOM 43 C UNK A 3 3.806 -4.643 4.198 0.00 0.00 +0.003 A ATOM 44 C UNK A 3 4.447 -5.277 5.266 0.00 0.00 +0.049 A ATOM 45 C UNK A 3 5.387 -4.628 6.077 0.00 0.00 +0.064 A ATOM 46 C UNK A 3 5.666 -3.295 5.784 0.00 0.00 +0.125 A ATOM 47 C UNK A 3 5.051 -2.630 4.730 0.00 0.00 +0.039 A ATOM 48 F UNK A 3 6.558 -2.638 6.541 0.00 0.00 -0.205 F ATOM 49 N UNK A 3 3.961 -6.561 5.330 0.00 0.00 -0.360 N ATOM 50 H UNK A 3 4.244 -7.247 6.018 0.00 0.00 +0.165 HD ATOM 51 C UNK A 3 4.110 -3.290 3.935 0.00 0.00 +0.013 A ATOM 52 C UNK A 3 3.050 -6.774 4.330 0.00 0.00 +0.087 A ENDBRANCH 41 42 ENDBRANCH 22 41 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 53 ATOM 53 CB TYR A 4 -0.291 -6.034 -2.832 0.00 0.00 +0.067 C BRANCH 53 54 ATOM 54 CG TYR A 4 -1.743 -5.790 -3.184 0.00 0.00 -0.045 A ATOM 55 CD2 TYR A 4 -2.745 -6.040 -2.236 0.00 0.00 +0.007 A ATOM 56 CE2 TYR A 4 -4.088 -5.807 -2.540 0.00 0.00 +0.045 A ATOM 57 CZ TYR A 4 -4.427 -5.324 -3.799 0.00 0.00 +0.117 A ATOM 58 CE1 TYR A 4 -3.448 -5.069 -4.753 0.00 0.00 +0.045 A ATOM 59 CD1 TYR A 4 -2.106 -5.304 -4.448 0.00 0.00 +0.007 A BRANCH 57 60 ATOM 60 OH TYR A 4 -5.727 -5.090 -4.139 0.00 0.00 -0.507 OA ATOM 61 HH TYR A 4 -6.272 -5.317 -3.361 0.00 0.00 +0.292 HD ENDBRANCH 57 60 ENDBRANCH 53 54 ENDBRANCH 17 53 ENDBRANCH 15 17 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 62 ATOM 62 CB ASN A 6 -1.241 -0.076 1.157 0.00 0.00 +0.127 C BRANCH 62 63 ATOM 63 CG ASN A 6 -0.993 -0.829 2.433 0.00 0.00 +0.213 C ATOM 64 OD1 ASN A 6 -1.151 -0.306 3.531 0.00 0.00 -0.276 OA ATOM 65 ND2 ASN A 6 -0.613 -2.125 2.289 0.00 0.00 -0.329 N ATOM 66 HD21 ASN A 6 -0.367 -2.645 3.117 0.00 0.00 +0.145 HD ATOM 67 HD22 ASN A 6 -0.395 -2.525 1.373 0.00 0.00 +0.145 HD ENDBRANCH 62 63 ENDBRANCH 6 62 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 70 ATOM 68 N GLU A 8 -1.817 3.776 3.434 0.00 0.00 -0.302 N ATOM 69 H GLU A 8 -1.785 3.510 4.413 0.00 0.00 +0.150 HD ATOM 70 C UNK A 7 -0.565 3.717 2.869 0.00 0.00 +0.234 C ATOM 71 O UNK A 7 0.353 3.317 3.587 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 CA GLU A 8 -2.943 4.618 3.011 0.00 0.00 +0.159 C BRANCH 72 75 ATOM 73 N LYS A 9 -3.957 2.424 2.439 0.00 0.00 -0.302 N ATOM 74 H LYS A 9 -3.082 2.053 2.800 0.00 0.00 +0.150 HD ATOM 75 C GLU A 8 -4.122 3.787 2.453 0.00 0.00 +0.234 C ATOM 76 O GLU A 8 -5.132 4.336 2.004 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 CA LYS A 9 -4.999 1.493 1.962 0.00 0.00 +0.159 C BRANCH 77 80 ATOM 78 N LEU A 10 -4.032 2.052 -0.239 0.00 0.00 -0.302 N ATOM 79 H LEU A 10 -3.747 2.897 0.249 0.00 0.00 +0.150 HD ATOM 80 C LYS A 9 -4.979 1.307 0.416 0.00 0.00 +0.234 C ATOM 81 O LYS A 9 -5.713 0.520 -0.173 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 CA LEU A 10 -3.867 2.114 -1.698 0.00 0.00 +0.159 C BRANCH 82 85 ATOM 83 N LEU A 11 -2.410 3.576 -3.123 0.00 0.00 -0.302 N ATOM 84 H LEU A 11 -2.479 2.844 -3.823 0.00 0.00 +0.150 HD ATOM 85 C LEU A 10 -2.916 3.323 -1.875 0.00 0.00 +0.234 C ATOM 86 O LEU A 10 -2.626 4.032 -0.904 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 CA LEU A 11 -1.240 4.444 -3.280 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 C LEU A 11 -0.069 3.580 -3.792 0.00 0.00 +0.234 C ATOM 89 N ARG A 12 1.158 4.192 -3.776 0.00 0.00 -0.301 N ATOM 90 H ARG A 12 1.215 5.203 -3.679 0.00 0.00 +0.150 HD ATOM 91 O LEU A 11 -0.226 2.407 -4.135 0.00 0.00 -0.274 OA BRANCH 89 92 ATOM 92 CA ARG A 12 2.366 3.555 -4.305 0.00 0.00 +0.182 C BRANCH 92 93 ATOM 93 C ARG A 12 2.857 4.455 -5.444 0.00 0.00 +0.325 C ATOM 94 O ARG A 12 2.813 5.677 -5.399 0.00 0.00 -0.249 OA BRANCH 93 95 ATOM 95 OXT ARG A 12 3.388 3.788 -6.495 0.00 0.00 -0.479 OA ATOM 96 HXT ARG A 12 3.333 2.817 -6.426 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 BRANCH 92 97 ATOM 97 CB ARG A 12 3.414 3.454 -3.195 0.00 0.00 +0.035 C BRANCH 97 98 ATOM 98 CG ARG A 12 4.661 2.668 -3.620 0.00 0.00 +0.026 C BRANCH 98 99 ATOM 99 CD ARG A 12 5.712 2.585 -2.513 0.00 0.00 +0.145 C BRANCH 99 100 ATOM 100 NE ARG A 12 5.254 1.690 -1.459 0.00 0.00 -0.253 NA ATOM 101 CZ ARG A 12 4.793 2.146 -0.360 0.00 0.00 +0.188 C BRANCH 101 102 ATOM 102 NH1 ARG A 12 4.356 1.304 0.599 0.00 0.00 -0.370 N ATOM 103 HH11 ARG A 12 4.326 0.347 0.264 0.00 0.00 +0.159 HD ATOM 104 HH12 ARG A 12 3.428 1.574 0.942 0.00 0.00 +0.159 HD ENDBRANCH 101 102 BRANCH 101 105 ATOM 105 NH2 ARG A 12 4.635 3.419 0.062 0.00 0.00 -0.370 N ATOM 106 HH21 ARG A 12 5.237 4.098 -0.381 0.00 0.00 +0.159 HD ATOM 107 HH22 ARG A 12 4.705 3.484 1.071 0.00 0.00 +0.159 HD ENDBRANCH 101 105 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 92 97 ENDBRANCH 89 92 ENDBRANCH 87 88 BRANCH 87 108 ATOM 108 CB LEU A 11 -1.527 5.734 -4.058 0.00 0.00 +0.034 C BRANCH 108 110 ATOM 109 CD1 LEU A 11 -3.490 5.120 -5.603 0.00 0.00 +0.007 C ATOM 110 CG LEU A 11 -2.066 5.665 -5.502 0.00 0.00 -0.015 C ATOM 111 CD2 LEU A 11 -1.142 4.929 -6.467 0.00 0.00 +0.007 C ENDBRANCH 108 110 ENDBRANCH 87 108 ENDBRANCH 83 87 ENDBRANCH 82 85 BRANCH 82 112 ATOM 112 CB LEU A 10 -3.283 0.793 -2.238 0.00 0.00 +0.034 C BRANCH 112 113 ATOM 113 CG LEU A 10 -4.181 0.119 -3.296 0.00 0.00 -0.015 C ATOM 114 CD2 LEU A 10 -4.145 0.860 -4.630 0.00 0.00 +0.007 C ATOM 115 CD1 LEU A 10 -3.775 -1.342 -3.495 0.00 0.00 +0.007 C ENDBRANCH 112 113 ENDBRANCH 82 112 ENDBRANCH 78 82 ENDBRANCH 77 80 BRANCH 77 116 ATOM 116 CB LYS A 9 -4.869 0.093 2.587 0.00 0.00 +0.032 C BRANCH 116 117 ATOM 117 CG LYS A 9 -4.561 0.060 4.085 0.00 0.00 +0.003 C BRANCH 117 118 ATOM 118 CD LYS A 9 -4.710 -1.366 4.641 0.00 0.00 +0.015 C BRANCH 118 119 ATOM 119 CE LYS A 9 -3.869 -1.616 5.896 0.00 0.00 +0.077 C BRANCH 119 120 ATOM 120 NZ LYS A 9 -2.504 -1.979 5.545 0.00 0.00 -0.330 NA ATOM 121 HZ1 LYS A 9 -1.933 -2.037 6.383 0.00 0.00 +0.118 HD ATOM 122 HZ2 LYS A 9 -2.068 -1.242 4.969 0.00 0.00 +0.118 HD ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 77 116 ENDBRANCH 73 77 ENDBRANCH 72 75 BRANCH 72 123 ATOM 123 CB GLU A 8 -3.387 5.516 4.180 0.00 0.00 +0.043 C BRANCH 123 124 ATOM 124 CG GLU A 8 -4.501 6.515 3.866 0.00 0.00 +0.123 C BRANCH 124 125 ATOM 125 CD GLU A 8 -4.191 7.372 2.667 0.00 0.00 +0.305 C ATOM 126 OE1 GLU A 8 -3.475 8.358 2.713 0.00 0.00 -0.251 OA BRANCH 125 127 ATOM 127 OE2 GLU A 8 -4.723 6.908 1.513 0.00 0.00 -0.481 OA ATOM 128 HE2 GLU A 8 -5.228 6.066 1.607 0.00 0.00 +0.295 HD ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 72 123 ENDBRANCH 68 72 ENDBRANCH 1 70 BRANCH 1 129 ATOM 129 C UNK A 7 0.829 4.823 1.031 0.00 0.00 +0.067 C BRANCH 129 130 ATOM 130 C UNK A 7 0.507 6.276 1.316 0.00 0.00 -0.045 A ATOM 131 C UNK A 7 1.000 6.902 2.469 0.00 0.00 +0.004 A ATOM 132 C UNK A 7 0.617 8.207 2.779 0.00 0.00 +0.012 A ATOM 133 C UNK A 7 -0.273 8.911 1.951 0.00 0.00 +0.055 A ATOM 134 C UNK A 7 -0.756 8.286 0.792 0.00 0.00 +0.012 A ATOM 135 C UNK A 7 -0.371 6.984 0.478 0.00 0.00 +0.004 A BRANCH 133 136 ATOM 136 C UNK A 7 -0.678 10.327 2.285 0.00 0.00 +0.417 C ATOM 137 F UNK A 7 -1.844 10.727 1.709 0.00 0.00 -0.166 F ATOM 138 F UNK A 7 -0.812 10.546 3.626 0.00 0.00 -0.166 F ATOM 139 F UNK A 7 0.262 11.226 1.863 0.00 0.00 -0.166 F ENDBRANCH 133 136 ENDBRANCH 129 130 ENDBRANCH 1 129 TORSDOF 56