REMARK Name = BDB054943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA PHE A 7 -0.094 3.171 3.160 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 N PHE A 7 0.652 2.692 2.001 0.00 0.00 -0.302 N ATOM 3 H PHE A 7 1.318 1.920 2.118 0.00 0.00 +0.150 HD ATOM 4 C ASN A 6 0.251 2.984 0.719 0.00 0.00 +0.234 C ATOM 5 O ASN A 6 -0.879 3.418 0.474 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 CA ASN A 6 1.246 2.596 -0.398 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 N ASN A 6 0.936 1.272 -0.931 0.00 0.00 -0.302 N ATOM 8 H ASN A 6 0.331 1.237 -1.746 0.00 0.00 +0.150 HD ATOM 9 C ALA A 5 1.113 0.122 -0.193 0.00 0.00 +0.234 C ATOM 10 O ALA A 5 1.588 0.134 0.946 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 CA ALA A 5 0.679 -1.167 -0.904 0.00 0.00 +0.156 C ATOM 12 CB ALA A 5 1.915 -1.981 -1.262 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 13 N ALA A 5 -0.196 -1.921 -0.025 0.00 0.00 -0.303 N ATOM 14 H ALA A 5 0.154 -2.170 0.902 0.00 0.00 +0.149 HD ATOM 15 C TYR A 4 -1.320 -2.572 -0.491 0.00 0.00 +0.234 C ATOM 16 O TYR A 4 -1.667 -2.516 -1.669 0.00 0.00 -0.274 OA BRANCH 15 17 ATOM 17 CA TYR A 4 -2.003 -3.470 0.557 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N TYR A 4 -1.405 -4.806 0.500 0.00 0.00 -0.302 N ATOM 19 H TYR A 4 -1.704 -5.399 -0.266 0.00 0.00 +0.150 HD ATOM 20 C TRP A 3 -0.216 -5.074 1.144 0.00 0.00 +0.234 C ATOM 21 O TRP A 3 0.380 -4.198 1.785 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 CA TRP A 3 0.222 -6.554 1.172 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 N TRP A 3 1.502 -6.634 1.889 0.00 0.00 -0.302 N ATOM 24 H TRP A 3 2.175 -5.904 1.665 0.00 0.00 +0.150 HD ATOM 25 C ALA A 2 1.557 -7.119 3.183 0.00 0.00 +0.234 C ATOM 26 O ALA A 2 0.632 -7.751 3.687 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 CA ALA A 2 2.812 -6.691 3.974 0.00 0.00 +0.156 C ATOM 28 CB ALA A 2 3.113 -7.689 5.090 0.00 0.00 +0.038 C BRANCH 27 29 ATOM 29 N ALA A 2 3.979 -6.534 3.110 0.00 0.00 -0.303 N ATOM 30 H ALA A 2 4.045 -7.104 2.271 0.00 0.00 +0.149 HD ATOM 31 C THR A 1 4.997 -5.658 3.397 0.00 0.00 +0.233 C ATOM 32 O THR A 1 4.947 -4.856 4.334 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA THR A 1 6.206 -5.734 2.440 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 N THR A 1 7.398 -5.166 3.118 0.00 0.00 -0.318 NA ATOM 35 H1 THR A 1 7.518 -5.676 3.999 0.00 0.00 +0.119 HD ATOM 36 H2 THR A 1 7.152 -4.220 3.433 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 CB THR A 1 5.849 -5.011 1.124 0.00 0.00 +0.137 C ATOM 38 CG2 THR A 1 7.045 -4.859 0.186 0.00 0.00 +0.040 C BRANCH 37 39 ATOM 39 OG1 THR A 1 4.848 -5.775 0.429 0.00 0.00 -0.390 OA ATOM 40 HG1 THR A 1 4.506 -5.198 -0.281 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 0.233 -7.290 -0.173 0.00 0.00 +0.069 C BRANCH 41 42 ATOM 42 CG TRP A 3 1.298 -6.892 -1.151 0.00 0.00 -0.020 A ATOM 43 CD2 TRP A 3 1.157 -6.053 -2.305 0.00 0.00 +0.003 A ATOM 44 CE2 TRP A 3 2.388 -6.034 -2.962 0.00 0.00 +0.047 A ATOM 45 CZ2 TRP A 3 2.614 -5.311 -4.146 0.00 0.00 +0.026 A ATOM 46 CH2 TRP A 3 1.541 -4.588 -4.674 0.00 0.00 +0.002 A ATOM 47 CZ3 TRP A 3 0.300 -4.597 -4.048 0.00 0.00 +0.001 A ATOM 48 NE1 TRP A 3 3.245 -6.837 -2.246 0.00 0.00 -0.360 N ATOM 49 HE1 TRP A 3 4.204 -7.035 -2.499 0.00 0.00 +0.165 HD ATOM 50 CE3 TRP A 3 0.093 -5.322 -2.873 0.00 0.00 +0.010 A ATOM 51 CD1 TRP A 3 2.599 -7.357 -1.155 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 -3.540 -3.499 0.441 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 CG TYR A 4 -4.155 -4.165 -0.768 0.00 0.00 -0.045 A ATOM 54 CD2 TYR A 4 -4.557 -3.382 -1.861 0.00 0.00 +0.007 A ATOM 55 CE2 TYR A 4 -5.139 -3.967 -2.987 0.00 0.00 +0.045 A ATOM 56 CZ TYR A 4 -5.325 -5.343 -3.018 0.00 0.00 +0.117 A ATOM 57 CE1 TYR A 4 -4.947 -6.139 -1.942 0.00 0.00 +0.045 A ATOM 58 CD1 TYR A 4 -4.360 -5.551 -0.817 0.00 0.00 +0.007 A BRANCH 56 59 ATOM 59 OH TYR A 4 -5.892 -5.954 -4.100 0.00 0.00 -0.507 OA ATOM 60 HH TYR A 4 -6.110 -5.252 -4.744 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 2.729 2.808 -0.087 0.00 0.00 +0.127 C BRANCH 61 62 ATOM 62 CG ASN A 6 3.086 4.172 0.454 0.00 0.00 +0.213 C ATOM 63 OD1 ASN A 6 4.005 4.343 1.253 0.00 0.00 -0.276 OA ATOM 64 ND2 ASN A 6 2.381 5.244 0.010 0.00 0.00 -0.329 N ATOM 65 HD21 ASN A 6 2.724 6.143 0.334 0.00 0.00 +0.145 HD ATOM 66 HD22 ASN A 6 2.081 5.290 -0.965 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 -2.563 3.015 3.579 0.00 0.00 -0.302 N ATOM 68 H GLU A 8 -3.313 2.389 3.855 0.00 0.00 +0.150 HD ATOM 69 C PHE A 7 -1.385 2.355 3.353 0.00 0.00 +0.234 C ATOM 70 O PHE A 7 -1.399 1.121 3.395 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 CA GLU A 8 -2.989 4.328 3.071 0.00 0.00 +0.159 C BRANCH 71 74 ATOM 72 N LYS A 9 -3.888 3.014 1.176 0.00 0.00 -0.302 N ATOM 73 H LYS A 9 -3.114 2.398 1.410 0.00 0.00 +0.150 HD ATOM 74 C GLU A 8 -4.071 4.123 1.978 0.00 0.00 +0.234 C ATOM 75 O GLU A 8 -4.962 4.940 1.767 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 CA LYS A 9 -4.994 2.463 0.394 0.00 0.00 +0.159 C BRANCH 76 79 ATOM 77 N LEU A 10 -3.290 2.217 -1.386 0.00 0.00 -0.302 N ATOM 78 H LEU A 10 -2.696 2.755 -0.758 0.00 0.00 +0.150 HD ATOM 79 C LYS A 9 -4.583 1.945 -0.994 0.00 0.00 +0.234 C ATOM 80 O LYS A 9 -5.387 1.394 -1.746 0.00 0.00 -0.274 OA BRANCH 77 81 ATOM 81 CA LEU A 10 -2.869 1.985 -2.766 0.00 0.00 +0.159 C BRANCH 81 84 ATOM 82 N LEU A 11 -1.649 4.117 -2.832 0.00 0.00 -0.302 N ATOM 83 H LEU A 11 -2.557 4.456 -2.512 0.00 0.00 +0.150 HD ATOM 84 C LEU A 10 -1.560 2.756 -3.040 0.00 0.00 +0.234 C ATOM 85 O LEU A 10 -0.530 2.212 -3.430 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 CA LEU A 11 -0.806 5.102 -3.526 0.00 0.00 +0.159 C BRANCH 86 87 ATOM 87 C LEU A 11 0.721 4.846 -3.381 0.00 0.00 +0.234 C ATOM 88 N ARG A 12 1.258 3.949 -4.265 0.00 0.00 -0.301 N ATOM 89 H ARG A 12 0.568 3.331 -4.695 0.00 0.00 +0.150 HD ATOM 90 O LEU A 11 1.373 5.347 -2.464 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 CA ARG A 12 2.553 3.276 -4.097 0.00 0.00 +0.182 C BRANCH 91 92 ATOM 92 C ARG A 12 2.552 2.124 -5.131 0.00 0.00 +0.325 C ATOM 93 O ARG A 12 1.730 2.019 -6.032 0.00 0.00 -0.249 OA BRANCH 92 94 ATOM 94 OXT ARG A 12 3.449 1.138 -4.897 0.00 0.00 -0.479 OA ATOM 95 HXT ARG A 12 3.951 1.214 -4.065 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 BRANCH 91 96 ATOM 96 CB ARG A 12 3.745 4.235 -4.208 0.00 0.00 +0.035 C BRANCH 96 97 ATOM 97 CG ARG A 12 5.096 3.556 -3.948 0.00 0.00 +0.026 C BRANCH 97 98 ATOM 98 CD ARG A 12 6.138 4.477 -3.318 0.00 0.00 +0.145 C BRANCH 98 99 ATOM 99 NE ARG A 12 5.852 4.530 -1.891 0.00 0.00 -0.253 NA ATOM 100 CZ ARG A 12 6.744 4.998 -1.095 0.00 0.00 +0.188 C BRANCH 100 101 ATOM 101 NH1 ARG A 12 7.951 5.528 -1.389 0.00 0.00 -0.370 N ATOM 102 HH11 ARG A 12 8.638 5.398 -0.651 0.00 0.00 +0.159 HD ATOM 103 HH12 ARG A 12 8.341 5.204 -2.263 0.00 0.00 +0.159 HD ENDBRANCH 100 101 BRANCH 100 104 ATOM 104 NH2 ARG A 12 6.563 5.006 0.239 0.00 0.00 -0.370 N ATOM 105 HH21 ARG A 12 6.822 5.870 0.702 0.00 0.00 +0.159 HD ATOM 106 HH22 ARG A 12 5.620 4.729 0.526 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 -1.267 5.300 -4.982 0.00 0.00 +0.034 C BRANCH 107 109 ATOM 108 CD1 LEU A 11 -1.169 7.845 -5.025 0.00 0.00 +0.007 C ATOM 109 CG LEU A 11 -0.664 6.546 -5.662 0.00 0.00 -0.015 C ATOM 110 CD2 LEU A 11 -1.001 6.547 -7.154 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 -2.744 0.487 -3.117 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 CG LEU A 10 -2.514 0.183 -4.620 0.00 0.00 -0.015 C ATOM 113 CD2 LEU A 10 -2.472 -1.332 -4.848 0.00 0.00 +0.007 C ATOM 114 CD1 LEU A 10 -3.578 0.807 -5.523 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 -5.777 1.395 1.185 0.00 0.00 +0.032 C BRANCH 115 116 ATOM 116 CG LYS A 9 -4.869 0.398 1.914 0.00 0.00 +0.003 C BRANCH 116 117 ATOM 117 CD LYS A 9 -5.641 -0.749 2.573 0.00 0.00 +0.015 C BRANCH 117 118 ATOM 118 CE LYS A 9 -4.877 -1.401 3.729 0.00 0.00 +0.077 C BRANCH 118 119 ATOM 119 NZ LYS A 9 -3.523 -1.805 3.359 0.00 0.00 -0.330 NA ATOM 120 HZ1 LYS A 9 -3.100 -2.294 4.152 0.00 0.00 +0.118 HD ATOM 121 HZ2 LYS A 9 -2.937 -0.970 3.249 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 -3.569 5.211 4.185 0.00 0.00 +0.043 C BRANCH 122 123 ATOM 123 CG GLU A 8 -2.681 5.339 5.425 0.00 0.00 +0.123 C BRANCH 123 124 ATOM 124 CD GLU A 8 -2.859 4.182 6.378 0.00 0.00 +0.305 C ATOM 125 OE1 GLU A 8 -3.648 3.260 6.279 0.00 0.00 -0.251 OA BRANCH 124 126 ATOM 126 OE2 GLU A 8 -2.010 4.265 7.417 0.00 0.00 -0.481 OA ATOM 127 HE2 GLU A 8 -2.239 3.521 8.021 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 CB PHE A 7 0.737 3.076 4.463 0.00 0.00 +0.067 C BRANCH 128 129 ATOM 129 CG PHE A 7 1.337 4.396 4.914 0.00 0.00 -0.045 A ATOM 130 CD2 PHE A 7 2.095 5.182 4.040 0.00 0.00 +0.004 A ATOM 131 CE2 PHE A 7 2.658 6.387 4.468 0.00 0.00 +0.000 A ATOM 132 CZ PHE A 7 2.472 6.818 5.778 0.00 0.00 +0.000 A ATOM 133 CE1 PHE A 7 1.734 6.038 6.663 0.00 0.00 +0.000 A ATOM 134 CD1 PHE A 7 1.178 4.829 6.239 0.00 0.00 +0.004 A ENDBRANCH 128 129 ENDBRANCH 1 128 TORSDOF 55