REMARK Name = BDB054945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 7 -5.507 -0.085 2.432 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N UNK A 7 -5.239 -1.428 1.898 0.00 0.00 -0.302 N ATOM 3 H UNK A 7 -4.438 -1.521 1.266 0.00 0.00 +0.150 HD ATOM 4 C ASN A 6 -5.602 -2.562 2.596 0.00 0.00 +0.234 C ATOM 5 O ASN A 6 -6.204 -2.529 3.666 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA ASN A 6 -5.333 -3.896 1.877 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N ASN A 6 -3.928 -4.153 1.516 0.00 0.00 -0.302 N ATOM 8 H ASN A 6 -3.915 -5.046 1.028 0.00 0.00 +0.150 HD ATOM 9 C ALA A 5 -3.003 -4.318 2.529 0.00 0.00 +0.234 C ATOM 10 O ALA A 5 -2.575 -5.446 2.767 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA ALA A 5 -2.345 -3.034 3.065 0.00 0.00 +0.156 C ATOM 12 CB ALA A 5 -1.737 -3.244 4.441 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 N ALA A 5 -1.300 -2.716 2.086 0.00 0.00 -0.303 N ATOM 14 H ALA A 5 -0.562 -3.413 2.006 0.00 0.00 +0.149 HD ATOM 15 C TYR A 4 -1.629 -2.037 0.921 0.00 0.00 +0.234 C ATOM 16 O TYR A 4 -2.673 -1.403 0.774 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA TYR A 4 -0.536 -2.150 -0.153 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N TYR A 4 0.667 -1.475 0.361 0.00 0.00 -0.302 N ATOM 19 H TYR A 4 0.688 -1.340 1.368 0.00 0.00 +0.150 HD ATOM 20 C TRP A 3 1.879 -1.782 -0.218 0.00 0.00 +0.234 C ATOM 21 O TRP A 3 1.929 -2.386 -1.294 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA TRP A 3 3.175 -1.271 0.467 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N TRP A 3 4.246 -2.232 0.186 0.00 0.00 -0.302 N ATOM 24 H TRP A 3 4.723 -2.090 -0.700 0.00 0.00 +0.150 HD ATOM 25 C ALA A 2 4.097 -3.564 0.553 0.00 0.00 +0.234 C ATOM 26 O ALA A 2 3.143 -3.980 1.210 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA ALA A 2 5.189 -4.501 -0.013 0.00 0.00 +0.156 C ATOM 28 CB ALA A 2 6.573 -4.097 0.476 0.00 0.00 +0.038 C BRANCH 27 29 ATOM 29 N ALA A 2 4.884 -5.868 0.408 0.00 0.00 -0.303 N ATOM 30 H ALA A 2 4.494 -5.957 1.341 0.00 0.00 +0.149 HD ATOM 31 C THR A 1 4.863 -7.032 -0.294 0.00 0.00 +0.233 C ATOM 32 O THR A 1 4.470 -8.046 0.293 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA THR A 1 5.264 -7.129 -1.774 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N THR A 1 6.322 -6.172 -2.189 0.00 0.00 -0.318 NA ATOM 35 H1 THR A 1 6.394 -6.264 -3.208 0.00 0.00 +0.119 HD ATOM 36 H2 THR A 1 7.212 -6.509 -1.814 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 CB THR A 1 4.025 -7.111 -2.694 0.00 0.00 +0.137 C ATOM 38 CG2 THR A 1 3.228 -5.812 -2.699 0.00 0.00 +0.040 C BRANCH 37 39 ATOM 39 OG1 THR A 1 4.474 -7.365 -4.042 0.00 0.00 -0.390 OA ATOM 40 HG1 THR A 1 3.672 -7.483 -4.583 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 CB TRP A 3 3.134 -0.688 1.896 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 CG TRP A 3 3.144 -1.639 3.051 0.00 0.00 -0.020 A ATOM 43 CD2 TRP A 3 4.310 -2.182 3.691 0.00 0.00 +0.003 A ATOM 44 CE2 TRP A 3 3.875 -3.040 4.699 0.00 0.00 +0.047 A ATOM 45 CZ2 TRP A 3 4.752 -3.774 5.506 0.00 0.00 +0.026 A ATOM 46 CH2 TRP A 3 6.123 -3.616 5.283 0.00 0.00 +0.002 A ATOM 47 CZ3 TRP A 3 6.592 -2.756 4.294 0.00 0.00 +0.001 A ATOM 48 NE1 TRP A 3 2.502 -2.998 4.697 0.00 0.00 -0.360 N ATOM 49 HE1 TRP A 3 1.917 -3.533 5.323 0.00 0.00 +0.165 HD ATOM 50 CE3 TRP A 3 5.698 -2.034 3.494 0.00 0.00 +0.010 A ATOM 51 CD1 TRP A 3 2.052 -2.123 3.742 0.00 0.00 +0.087 A ENDBRANCH 41 42 ENDBRANCH 22 41 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 52 ATOM 52 CB TYR A 4 -1.011 -1.584 -1.503 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 CG TYR A 4 -2.009 -2.472 -2.214 0.00 0.00 -0.045 A ATOM 54 CD2 TYR A 4 -1.604 -3.694 -2.774 0.00 0.00 +0.007 A ATOM 55 CE2 TYR A 4 -2.525 -4.502 -3.444 0.00 0.00 +0.045 A ATOM 56 CZ TYR A 4 -3.844 -4.081 -3.571 0.00 0.00 +0.117 A ATOM 57 CE1 TYR A 4 -4.266 -2.874 -3.029 0.00 0.00 +0.045 A ATOM 58 CD1 TYR A 4 -3.345 -2.074 -2.344 0.00 0.00 +0.007 A BRANCH 56 59 ATOM 59 OH TYR A 4 -4.712 -4.887 -4.252 0.00 0.00 -0.507 OA ATOM 60 HH TYR A 4 -5.510 -4.368 -4.460 0.00 0.00 +0.292 HD ENDBRANCH 56 59 ENDBRANCH 52 53 ENDBRANCH 17 52 ENDBRANCH 15 17 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 61 ATOM 61 CB ASN A 6 -6.216 -3.909 0.623 0.00 0.00 +0.127 C BRANCH 61 62 ATOM 62 CG ASN A 6 -6.450 -5.317 0.147 0.00 0.00 +0.213 C ATOM 63 OD1 ASN A 6 -7.412 -5.992 0.489 0.00 0.00 -0.276 OA ATOM 64 ND2 ASN A 6 -5.472 -5.830 -0.658 0.00 0.00 -0.329 N ATOM 65 HD21 ASN A 6 -5.676 -6.736 -1.063 0.00 0.00 +0.145 HD ATOM 66 HD22 ASN A 6 -4.879 -5.225 -1.218 0.00 0.00 +0.145 HD ENDBRANCH 61 62 ENDBRANCH 6 61 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 69 ATOM 67 N GLU A 8 -3.798 1.690 1.970 0.00 0.00 -0.302 N ATOM 68 H GLU A 8 -4.426 2.083 1.276 0.00 0.00 +0.150 HD ATOM 69 C UNK A 7 -4.146 0.601 2.733 0.00 0.00 +0.234 C ATOM 70 O UNK A 7 -3.373 0.153 3.583 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 CA GLU A 8 -2.532 2.391 2.139 0.00 0.00 +0.159 C BRANCH 71 74 ATOM 72 N LYS A 9 -1.122 3.603 0.473 0.00 0.00 -0.302 N ATOM 73 H LYS A 9 -1.168 4.367 -0.205 0.00 0.00 +0.150 HD ATOM 74 C GLU A 8 -2.384 3.359 0.950 0.00 0.00 +0.234 C ATOM 75 O GLU A 8 -3.350 3.949 0.461 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA LYS A 9 -0.306 2.505 -0.050 0.00 0.00 +0.159 C BRANCH 76 79 ATOM 77 N LEU A 10 0.326 1.643 -2.264 0.00 0.00 -0.302 N ATOM 78 H LEU A 10 0.622 0.809 -1.771 0.00 0.00 +0.150 HD ATOM 79 C LYS A 9 -0.068 2.751 -1.558 0.00 0.00 +0.234 C ATOM 80 O LYS A 9 -0.209 3.864 -2.064 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 CA LEU A 10 0.688 1.695 -3.684 0.00 0.00 +0.159 C BRANCH 81 84 ATOM 82 N LEU A 11 2.976 2.700 -3.990 0.00 0.00 -0.302 N ATOM 83 H LEU A 11 3.978 2.524 -4.008 0.00 0.00 +0.150 HD ATOM 84 C LEU A 10 2.226 1.600 -3.698 0.00 0.00 +0.234 C ATOM 85 O LEU A 10 2.812 0.571 -3.357 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 CA LEU A 11 2.544 4.084 -4.189 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 C LEU A 11 3.760 4.952 -3.822 0.00 0.00 +0.234 C ATOM 88 N ARG A 12 3.514 6.034 -3.017 0.00 0.00 -0.301 N ATOM 89 H ARG A 12 2.595 6.117 -2.586 0.00 0.00 +0.150 HD ATOM 90 O LEU A 11 4.900 4.721 -4.242 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 CA ARG A 12 4.606 6.833 -2.439 0.00 0.00 +0.182 C BRANCH 91 92 ATOM 92 C ARG A 12 5.182 7.803 -3.500 0.00 0.00 +0.325 C ATOM 93 O ARG A 12 5.238 9.019 -3.375 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT ARG A 12 5.699 7.178 -4.587 0.00 0.00 -0.479 OA ATOM 95 HXT ARG A 12 5.605 6.195 -4.551 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 BRANCH 91 96 ATOM 96 CB ARG A 12 4.116 7.582 -1.187 0.00 0.00 +0.035 C BRANCH 96 97 ATOM 97 CG ARG A 12 5.253 8.127 -0.305 0.00 0.00 +0.026 C BRANCH 97 98 ATOM 98 CD ARG A 12 5.985 7.059 0.511 0.00 0.00 +0.145 C BRANCH 98 99 ATOM 99 NE ARG A 12 5.109 6.617 1.592 0.00 0.00 -0.253 NA ATOM 100 CZ ARG A 12 5.632 5.988 2.577 0.00 0.00 +0.188 C BRANCH 100 101 ATOM 101 NH1 ARG A 12 6.905 5.593 2.787 0.00 0.00 -0.370 N ATOM 102 HH11 ARG A 12 7.498 5.624 1.966 0.00 0.00 +0.159 HD ATOM 103 HH12 ARG A 12 6.967 4.691 3.243 0.00 0.00 +0.159 HD ENDBRANCH 100 101 BRANCH 100 104 ATOM 104 NH2 ARG A 12 4.866 5.646 3.637 0.00 0.00 -0.370 N ATOM 105 HH21 ARG A 12 3.981 6.149 3.577 0.00 0.00 +0.159 HD ATOM 106 HH22 ARG A 12 5.328 5.873 4.512 0.00 0.00 +0.159 HD ENDBRANCH 100 104 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 91 96 ENDBRANCH 88 91 ENDBRANCH 86 87 BRANCH 86 107 ATOM 107 CB LEU A 11 2.116 4.328 -5.641 0.00 0.00 +0.034 C BRANCH 107 109 ATOM 108 CD1 LEU A 11 0.398 6.137 -5.104 0.00 0.00 +0.007 C ATOM 109 CG LEU A 11 1.611 5.751 -5.951 0.00 0.00 -0.015 C ATOM 110 CD2 LEU A 11 1.248 5.846 -7.437 0.00 0.00 +0.007 C ENDBRANCH 107 109 ENDBRANCH 86 107 ENDBRANCH 82 86 ENDBRANCH 81 84 BRANCH 81 111 ATOM 111 CB LEU A 10 0.029 0.506 -4.402 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 CG LEU A 10 -0.068 0.642 -5.935 0.00 0.00 -0.015 C ATOM 113 CD2 LEU A 10 -1.054 -0.396 -6.478 0.00 0.00 +0.007 C ATOM 114 CD1 LEU A 10 1.284 0.470 -6.630 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 81 111 ENDBRANCH 77 81 ENDBRANCH 76 79 BRANCH 76 115 ATOM 115 CB LYS A 9 1.019 2.314 0.689 0.00 0.00 +0.032 C BRANCH 115 116 ATOM 116 CG LYS A 9 1.965 3.523 0.701 0.00 0.00 +0.003 C BRANCH 116 117 ATOM 117 CD LYS A 9 1.701 4.564 1.794 0.00 0.00 +0.015 C BRANCH 117 118 ATOM 118 CE LYS A 9 1.705 4.019 3.226 0.00 0.00 +0.077 C BRANCH 118 119 ATOM 119 NZ LYS A 9 2.914 3.256 3.518 0.00 0.00 -0.330 NA ATOM 120 HZ1 LYS A 9 2.926 3.021 4.508 0.00 0.00 +0.118 HD ATOM 121 HZ2 LYS A 9 3.727 3.868 3.378 0.00 0.00 +0.118 HD ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 76 115 ENDBRANCH 72 76 ENDBRANCH 71 74 BRANCH 71 122 ATOM 122 CB GLU A 8 -2.441 3.163 3.465 0.00 0.00 +0.043 C BRANCH 122 123 ATOM 123 CG GLU A 8 -3.638 4.067 3.743 0.00 0.00 +0.123 C BRANCH 123 124 ATOM 124 CD GLU A 8 -3.537 4.650 5.124 0.00 0.00 +0.305 C ATOM 125 OE1 GLU A 8 -2.724 5.479 5.501 0.00 0.00 -0.251 OA BRANCH 124 126 ATOM 126 OE2 GLU A 8 -4.455 4.144 5.970 0.00 0.00 -0.481 OA ATOM 127 HE2 GLU A 8 -4.282 4.598 6.822 0.00 0.00 +0.295 HD ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 71 122 ENDBRANCH 67 71 ENDBRANCH 1 69 BRANCH 1 128 ATOM 128 C UNK A 7 -6.437 0.715 1.496 0.00 0.00 +0.067 C BRANCH 128 129 ATOM 129 C UNK A 7 -7.875 0.263 1.319 0.00 0.00 -0.045 A ATOM 130 C UNK A 7 -8.603 0.783 0.234 0.00 0.00 +0.004 A ATOM 131 C UNK A 7 -9.951 0.460 0.045 0.00 0.00 +0.012 A ATOM 132 C UNK A 7 -10.611 -0.388 0.944 0.00 0.00 +0.055 A ATOM 133 C UNK A 7 -9.888 -0.914 2.023 0.00 0.00 +0.012 A ATOM 134 C UNK A 7 -8.544 -0.575 2.216 0.00 0.00 +0.004 A BRANCH 132 135 ATOM 135 C UNK A 7 -12.073 -0.710 0.751 0.00 0.00 +0.417 C ATOM 136 F UNK A 7 -12.320 -1.305 -0.450 0.00 0.00 -0.166 F ATOM 137 F UNK A 7 -12.582 -1.547 1.697 0.00 0.00 -0.166 F ATOM 138 F UNK A 7 -12.857 0.405 0.780 0.00 0.00 -0.166 F ENDBRANCH 132 135 ENDBRANCH 128 129 ENDBRANCH 1 128 TORSDOF 56