REMARK Name = BDB065148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA ARG A 8 3.934 -4.716 1.491 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C ARG A 8 5.421 -4.444 1.805 0.00 0.00 +0.234 C ATOM 3 N CYS A 9 6.041 -3.470 1.053 0.00 0.00 -0.302 N ATOM 4 H CYS A 9 5.534 -2.995 0.309 0.00 0.00 +0.150 HD ATOM 5 O ARG A 8 6.019 -5.082 2.672 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 CA CYS A 9 7.486 -3.221 1.187 0.00 0.00 +0.168 C BRANCH 6 7 ATOM 7 C CYS A 9 7.901 -1.951 0.412 0.00 0.00 +0.235 C ATOM 8 N LEU A 10 7.394 -0.735 0.734 0.00 0.00 -0.302 N ATOM 9 H LEU A 10 7.786 0.017 0.162 0.00 0.00 +0.150 HD ATOM 10 O CYS A 9 8.737 -1.987 -0.495 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 CA LEU A 10 6.295 -0.306 1.598 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LEU A 10 6.032 1.193 1.294 0.00 0.00 +0.234 C ATOM 13 N GLN A 11 4.858 1.693 1.808 0.00 0.00 -0.302 N ATOM 14 H GLN A 11 4.109 1.010 1.940 0.00 0.00 +0.150 HD ATOM 15 O LEU A 10 6.850 1.868 0.670 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 CA GLN A 11 4.429 3.090 1.634 0.00 0.00 +0.159 C BRANCH 16 17 ATOM 17 C GLN A 11 3.799 3.329 0.232 0.00 0.00 +0.234 C ATOM 18 N HIS A 12 2.832 4.321 0.204 0.00 0.00 -0.302 N ATOM 19 H HIS A 12 2.774 4.971 0.976 0.00 0.00 +0.150 HD ATOM 20 O GLN A 11 4.116 2.707 -0.780 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 CA HIS A 12 2.280 4.784 -1.078 0.00 0.00 +0.165 C BRANCH 21 22 ATOM 22 C HIS A 12 3.179 5.954 -1.531 0.00 0.00 +0.234 C ATOM 23 N ASN A 13 3.381 6.207 -2.861 0.00 0.00 -0.302 N ATOM 24 H ASN A 13 4.193 6.804 -2.995 0.00 0.00 +0.150 HD ATOM 25 O HIS A 12 3.702 6.710 -0.706 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 CA ASN A 13 3.029 5.314 -3.968 0.00 0.00 +0.168 C BRANCH 26 27 ATOM 27 C ASN A 13 4.051 4.168 -4.073 0.00 0.00 +0.234 C ATOM 28 N ASN A 14 3.628 2.932 -4.464 0.00 0.00 -0.302 N ATOM 29 H ASN A 14 4.374 2.239 -4.538 0.00 0.00 +0.150 HD ATOM 30 O ASN A 13 5.254 4.361 -3.878 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 CA ASN A 14 2.300 2.489 -4.909 0.00 0.00 +0.168 C BRANCH 31 32 ATOM 32 C ASN A 14 1.747 1.294 -4.104 0.00 0.00 +0.234 C ATOM 33 N VAL A 15 2.319 1.092 -2.872 0.00 0.00 -0.302 N ATOM 34 H VAL A 15 3.022 1.742 -2.521 0.00 0.00 +0.150 HD ATOM 35 O ASN A 14 0.779 0.645 -4.503 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 CA VAL A 15 2.002 -0.065 -2.040 0.00 0.00 +0.161 C BRANCH 36 37 ATOM 37 C VAL A 15 1.471 0.362 -0.648 0.00 0.00 +0.234 C ATOM 38 N LEU A 16 1.030 -0.677 0.138 0.00 0.00 -0.302 N ATOM 39 H LEU A 16 1.095 -1.632 -0.224 0.00 0.00 +0.150 HD ATOM 40 O VAL A 15 1.401 1.527 -0.257 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 CA LEU A 16 0.526 -0.475 1.500 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C LEU A 16 1.741 -0.136 2.409 0.00 0.00 +0.234 C ATOM 43 N UNK A 17 1.547 0.519 3.588 0.00 0.00 -0.301 N ATOM 44 H UNK A 17 2.385 0.630 4.145 0.00 0.00 +0.150 HD ATOM 45 O LEU A 16 2.902 -0.464 2.127 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C UNK A 17 0.383 1.280 4.045 0.00 0.00 +0.184 C BRANCH 46 47 ATOM 47 C UNK A 17 0.497 2.749 3.632 0.00 0.00 +0.233 C ATOM 48 O UNK A 17 -0.349 3.299 2.930 0.00 0.00 -0.274 OA ATOM 49 N UNK A 17 1.571 3.433 4.108 0.00 0.00 -0.328 N ATOM 50 H UNK A 17 2.153 3.050 4.847 0.00 0.00 +0.145 HD ATOM 51 H UNK A 17 1.643 4.427 3.947 0.00 0.00 +0.145 HD ENDBRANCH 46 47 BRANCH 46 52 ATOM 52 C UNK A 17 0.214 1.156 5.564 0.00 0.00 +0.187 C BRANCH 52 53 ATOM 53 O UNK A 17 1.446 1.446 6.233 0.00 0.00 -0.393 OA ATOM 54 H UNK A 17 1.433 0.896 7.046 0.00 0.00 +0.209 HD ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 55 ATOM 55 CB LEU A 16 -0.171 -1.778 1.935 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 CG LEU A 16 -1.191 -1.712 3.080 0.00 0.00 -0.015 C ATOM 57 CD2 LEU A 16 -1.626 -3.133 3.462 0.00 0.00 +0.007 C ATOM 58 CD1 LEU A 16 -2.429 -0.907 2.689 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 41 55 ENDBRANCH 38 41 ENDBRANCH 36 37 BRANCH 36 59 ATOM 59 CB VAL A 15 3.189 -1.059 -1.960 0.00 0.00 +0.012 C ATOM 60 CG2 VAL A 15 4.517 -0.391 -1.620 0.00 0.00 +0.009 C ATOM 61 CG1 VAL A 15 3.329 -1.844 -3.263 0.00 0.00 +0.009 C ENDBRANCH 36 59 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 62 ATOM 62 CB ASN A 14 2.261 2.198 -6.409 0.00 0.00 +0.127 C BRANCH 62 63 ATOM 63 CG ASN A 14 3.142 1.031 -6.794 0.00 0.00 +0.213 C ATOM 64 OD1 ASN A 14 4.019 0.564 -6.078 0.00 0.00 -0.276 OA ATOM 65 ND2 ASN A 14 2.920 0.545 -8.048 0.00 0.00 -0.329 N ATOM 66 HD21 ASN A 14 2.316 1.007 -8.714 0.00 0.00 +0.145 HD ATOM 67 HD22 ASN A 14 3.528 -0.192 -8.385 0.00 0.00 +0.145 HD ENDBRANCH 62 63 ENDBRANCH 31 62 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 68 ATOM 68 CB ASN A 13 3.008 6.054 -5.304 0.00 0.00 +0.127 C BRANCH 68 69 ATOM 69 CG ASN A 13 1.591 6.215 -5.788 0.00 0.00 +0.213 C ATOM 70 OD1 ASN A 13 1.034 5.393 -6.509 0.00 0.00 -0.276 OA ATOM 71 ND2 ASN A 13 0.956 7.339 -5.353 0.00 0.00 -0.329 N ATOM 72 HD21 ASN A 13 -0.039 7.390 -5.538 0.00 0.00 +0.145 HD ATOM 73 HD22 ASN A 13 1.207 7.732 -4.451 0.00 0.00 +0.145 HD ENDBRANCH 68 69 ENDBRANCH 26 68 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 74 ATOM 74 CB HIS A 12 0.818 5.242 -0.937 0.00 0.00 +0.088 C BRANCH 74 75 ATOM 75 CG HIS A 12 -0.040 4.718 -2.041 0.00 0.00 +0.061 A ATOM 76 ND1 HIS A 12 -0.430 5.508 -3.098 0.00 0.00 -0.241 NA ATOM 77 CE1 HIS A 12 -1.064 4.705 -3.925 0.00 0.00 +0.196 A ATOM 78 NE2 HIS A 12 -1.122 3.432 -3.441 0.00 0.00 -0.351 N ATOM 79 HE2 HIS A 12 -1.527 2.620 -3.900 0.00 0.00 +0.166 HD ATOM 80 CD2 HIS A 12 -0.501 3.436 -2.223 0.00 0.00 +0.107 A ENDBRANCH 74 75 ENDBRANCH 21 74 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 81 ATOM 81 CB GLN A 11 5.555 4.093 1.964 0.00 0.00 +0.041 C BRANCH 81 82 ATOM 82 CG GLN A 11 5.103 5.486 2.402 0.00 0.00 +0.098 C BRANCH 82 83 ATOM 83 CD GLN A 11 4.365 5.503 3.722 0.00 0.00 +0.211 C ATOM 84 OE1 GLN A 11 4.285 4.555 4.494 0.00 0.00 -0.276 OA ATOM 85 NE2 GLN A 11 3.767 6.696 4.008 0.00 0.00 -0.329 N ATOM 86 HE21 GLN A 11 4.091 7.545 3.561 0.00 0.00 +0.145 HD ATOM 87 HE22 GLN A 11 3.371 6.796 4.935 0.00 0.00 +0.145 HD ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 16 81 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 88 ATOM 88 CB LEU A 10 6.505 -0.562 3.099 0.00 0.00 +0.034 C BRANCH 88 89 ATOM 89 CG LEU A 10 7.909 -0.284 3.677 0.00 0.00 -0.015 C ATOM 90 CD2 LEU A 10 7.957 -0.745 5.138 0.00 0.00 +0.007 C ATOM 91 CD1 LEU A 10 8.314 1.186 3.601 0.00 0.00 +0.007 C ENDBRANCH 88 89 ENDBRANCH 11 88 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 92 ATOM 92 CB CYS A 9 8.309 -4.439 0.697 0.00 0.00 +0.097 C BRANCH 92 93 ATOM 93 SG CYS A 9 10.073 -4.375 1.169 0.00 0.00 -0.176 S ATOM 94 HG CYS A 9 10.366 -3.258 0.476 0.00 0.00 +0.102 HD ENDBRANCH 92 93 ENDBRANCH 6 92 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 96 ATOM 95 C TRP A 7 2.843 -7.016 0.957 0.00 0.00 +0.234 C ATOM 96 N ARG A 8 3.780 -6.173 1.449 0.00 0.00 -0.302 N ATOM 97 H ARG A 8 4.448 -6.667 2.038 0.00 0.00 +0.150 HD ATOM 98 O TRP A 7 2.930 -8.197 1.323 0.00 0.00 -0.274 OA BRANCH 95 99 ATOM 99 CA TRP A 7 1.733 -6.624 -0.059 0.00 0.00 +0.163 C BRANCH 99 101 ATOM 100 C TYR A 6 0.488 -4.423 -0.608 0.00 0.00 +0.234 C ATOM 101 N TRP A 7 1.567 -5.212 -0.390 0.00 0.00 -0.302 N ATOM 102 H TRP A 7 2.392 -4.777 -0.788 0.00 0.00 +0.150 HD ATOM 103 O TYR A 6 0.774 -3.232 -0.813 0.00 0.00 -0.274 OA BRANCH 100 104 ATOM 104 CA TYR A 6 -0.998 -4.890 -0.453 0.00 0.00 +0.163 C BRANCH 104 106 ATOM 105 C CYS A 5 -1.893 -3.368 -2.199 0.00 0.00 +0.235 C ATOM 106 N TYR A 6 -1.872 -3.767 -0.872 0.00 0.00 -0.302 N ATOM 107 H TYR A 6 -2.740 -3.660 -0.364 0.00 0.00 +0.150 HD ATOM 108 O CYS A 5 -1.118 -3.835 -3.033 0.00 0.00 -0.274 OA BRANCH 105 109 ATOM 109 CA CYS A 5 -2.802 -2.178 -2.539 0.00 0.00 +0.168 C BRANCH 109 111 ATOM 110 C LEU A 4 -5.239 -1.792 -2.564 0.00 0.00 +0.234 C ATOM 111 N CYS A 5 -4.117 -2.256 -1.892 0.00 0.00 -0.302 N ATOM 112 H CYS A 5 -4.187 -2.281 -0.874 0.00 0.00 +0.150 HD ATOM 113 O LEU A 4 -5.171 -1.397 -3.721 0.00 0.00 -0.274 OA BRANCH 110 114 ATOM 114 CA LEU A 4 -6.510 -1.741 -1.690 0.00 0.00 +0.159 C BRANCH 114 116 ATOM 115 C PHE A 3 -5.789 -0.940 0.555 0.00 0.00 +0.234 C ATOM 116 N LEU A 4 -6.399 -0.710 -0.658 0.00 0.00 -0.302 N ATOM 117 H LEU A 4 -6.375 0.267 -0.953 0.00 0.00 +0.150 HD ATOM 118 O PHE A 3 -5.150 -1.977 0.762 0.00 0.00 -0.274 OA BRANCH 115 119 ATOM 119 CA PHE A 3 -5.858 0.214 1.583 0.00 0.00 +0.163 C BRANCH 119 121 ATOM 120 C THR A 2 -4.702 2.044 0.349 0.00 0.00 +0.236 C ATOM 121 N PHE A 3 -4.758 1.171 1.415 0.00 0.00 -0.302 N ATOM 122 H PHE A 3 -4.415 1.545 2.291 0.00 0.00 +0.150 HD ATOM 123 O THR A 2 -5.447 1.906 -0.624 0.00 0.00 -0.274 OA BRANCH 120 124 ATOM 124 CA THR A 2 -3.595 3.137 0.436 0.00 0.00 +0.187 C BRANCH 124 126 ATOM 125 C GLU A 1 -4.685 5.040 -0.769 0.00 0.00 +0.234 C ATOM 126 N THR A 2 -3.714 4.070 -0.688 0.00 0.00 -0.300 N ATOM 127 H THR A 2 -3.231 3.806 -1.538 0.00 0.00 +0.150 HD ATOM 128 O GLU A 1 -5.516 5.227 0.117 0.00 0.00 -0.274 OA BRANCH 125 129 ATOM 129 CA GLU A 1 -4.562 5.949 -2.014 0.00 0.00 +0.159 C BRANCH 129 132 ATOM 130 C UNK A 0 -6.310 5.638 -4.419 0.00 0.00 +0.109 C ATOM 131 C UNK A 0 -6.765 6.364 -3.184 0.00 0.00 +0.211 C ATOM 132 N GLU A 1 -5.835 6.635 -2.222 0.00 0.00 -0.304 N ATOM 133 H GLU A 1 -6.270 7.013 -1.383 0.00 0.00 +0.149 HD ATOM 134 O UNK A 0 -7.927 6.733 -3.042 0.00 0.00 -0.276 OA ENDBRANCH 129 132 BRANCH 129 135 ATOM 135 CB GLU A 1 -3.429 6.953 -1.780 0.00 0.00 +0.043 C BRANCH 135 136 ATOM 136 CG GLU A 1 -3.088 7.747 -3.042 0.00 0.00 +0.123 C BRANCH 136 137 ATOM 137 CD GLU A 1 -1.811 8.538 -2.936 0.00 0.00 +0.305 C ATOM 138 OE1 GLU A 1 -1.202 9.029 -3.877 0.00 0.00 -0.251 OA BRANCH 137 139 ATOM 139 OE2 GLU A 1 -1.384 8.760 -1.678 0.00 0.00 -0.481 OA ATOM 140 HE2 GLU A 1 -0.577 9.300 -1.800 0.00 0.00 +0.295 HD ENDBRANCH 137 139 ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 129 135 ENDBRANCH 125 129 ENDBRANCH 124 126 BRANCH 124 141 ATOM 141 CB THR A 2 -3.494 3.811 1.831 0.00 0.00 +0.141 C ATOM 142 CG2 THR A 2 -2.656 5.087 1.858 0.00 0.00 +0.040 C BRANCH 141 143 ATOM 143 OG1 THR A 2 -4.784 4.094 2.383 0.00 0.00 -0.390 OA ATOM 144 HG1 THR A 2 -5.254 4.655 1.722 0.00 0.00 +0.210 HD ENDBRANCH 141 143 ENDBRANCH 124 141 ENDBRANCH 120 124 ENDBRANCH 119 121 BRANCH 119 145 ATOM 145 CB PHE A 3 -7.235 0.899 1.680 0.00 0.00 +0.067 C BRANCH 145 146 ATOM 146 CG PHE A 3 -8.184 0.138 2.580 0.00 0.00 -0.045 A ATOM 147 CD2 PHE A 3 -8.356 0.529 3.915 0.00 0.00 +0.004 A ATOM 148 CE2 PHE A 3 -9.214 -0.174 4.755 0.00 0.00 +0.000 A ATOM 149 CZ PHE A 3 -9.912 -1.280 4.271 0.00 0.00 +0.000 A ATOM 150 CE1 PHE A 3 -9.747 -1.681 2.946 0.00 0.00 +0.000 A ATOM 151 CD1 PHE A 3 -8.893 -0.971 2.100 0.00 0.00 +0.004 A ENDBRANCH 145 146 ENDBRANCH 119 145 ENDBRANCH 115 119 ENDBRANCH 114 116 BRANCH 114 152 ATOM 152 CB LEU A 4 -7.833 -1.643 -2.475 0.00 0.00 +0.034 C BRANCH 152 153 ATOM 153 CG LEU A 4 -8.037 -0.534 -3.532 0.00 0.00 -0.015 C ATOM 154 CD2 LEU A 4 -9.467 -0.620 -4.080 0.00 0.00 +0.007 C ATOM 155 CD1 LEU A 4 -7.772 0.880 -3.027 0.00 0.00 +0.007 C ENDBRANCH 152 153 ENDBRANCH 114 152 ENDBRANCH 110 114 ENDBRANCH 109 111 BRANCH 109 156 ATOM 156 CB CYS A 5 -2.039 -0.894 -2.182 0.00 0.00 +0.097 C BRANCH 156 157 ATOM 157 SG CYS A 5 -2.879 0.656 -2.656 0.00 0.00 -0.176 S ATOM 158 HG CYS A 5 -3.691 0.113 -3.585 0.00 0.00 +0.102 HD ENDBRANCH 156 157 ENDBRANCH 109 156 ENDBRANCH 105 109 ENDBRANCH 104 106 BRANCH 104 159 ATOM 159 CB TYR A 6 -1.388 -6.198 -1.165 0.00 0.00 +0.067 C BRANCH 159 160 ATOM 160 CG TYR A 6 -2.867 -6.515 -1.065 0.00 0.00 -0.045 A ATOM 161 CD2 TYR A 6 -3.714 -6.298 -2.163 0.00 0.00 +0.007 A ATOM 162 CE2 TYR A 6 -5.082 -6.572 -2.070 0.00 0.00 +0.045 A ATOM 163 CZ TYR A 6 -5.598 -7.076 -0.883 0.00 0.00 +0.117 A ATOM 164 CE1 TYR A 6 -4.774 -7.297 0.215 0.00 0.00 +0.045 A ATOM 165 CD1 TYR A 6 -3.410 -7.014 0.127 0.00 0.00 +0.007 A BRANCH 163 166 ATOM 166 OH TYR A 6 -6.922 -7.375 -0.752 0.00 0.00 -0.507 OA ATOM 167 HH TYR A 6 -7.365 -7.199 -1.598 0.00 0.00 +0.292 HD ENDBRANCH 163 166 ENDBRANCH 159 160 ENDBRANCH 104 159 ENDBRANCH 100 104 ENDBRANCH 99 101 BRANCH 99 168 ATOM 168 CB TRP A 7 1.948 -7.470 -1.340 0.00 0.00 +0.069 C BRANCH 168 169 ATOM 169 CG TRP A 7 3.108 -7.003 -2.174 0.00 0.00 -0.020 A ATOM 170 CD2 TRP A 7 3.044 -6.168 -3.338 0.00 0.00 +0.003 A ATOM 171 CE2 TRP A 7 4.353 -5.964 -3.782 0.00 0.00 +0.047 A ATOM 172 CZ2 TRP A 7 4.664 -5.184 -4.901 0.00 0.00 +0.026 A ATOM 173 CH2 TRP A 7 3.604 -4.589 -5.590 0.00 0.00 +0.002 A ATOM 174 CZ3 TRP A 7 2.287 -4.777 -5.179 0.00 0.00 +0.001 A ATOM 175 NE1 TRP A 7 5.179 -6.664 -2.935 0.00 0.00 -0.360 N ATOM 176 HE1 TRP A 7 6.187 -6.697 -3.021 0.00 0.00 +0.165 HD ATOM 177 CE3 TRP A 7 1.994 -5.559 -4.056 0.00 0.00 +0.010 A ATOM 178 CD1 TRP A 7 4.447 -7.273 -1.952 0.00 0.00 +0.087 A ENDBRANCH 168 169 ENDBRANCH 99 168 ENDBRANCH 95 99 ENDBRANCH 1 96 BRANCH 1 179 ATOM 179 CB ARG A 8 3.011 -4.089 2.549 0.00 0.00 +0.033 C BRANCH 179 180 ATOM 180 CG ARG A 8 3.334 -4.489 3.998 0.00 0.00 +0.023 C BRANCH 180 181 ATOM 181 CD ARG A 8 2.233 -4.132 4.995 0.00 0.00 +0.115 C BRANCH 181 182 ATOM 182 NE ARG A 8 1.912 -2.702 5.036 0.00 0.00 -0.356 N ATOM 183 HE ARG A 8 0.987 -2.647 5.462 0.00 0.00 +0.162 HD BRANCH 182 184 ATOM 184 CZ ARG A 8 2.662 -1.869 5.798 0.00 0.00 +0.188 C ATOM 185 NH1 ARG A 8 2.230 -1.438 6.927 0.00 0.00 -0.269 NA ATOM 186 HH1 ARG A 8 2.936 -0.798 7.309 0.00 0.00 +0.190 HD BRANCH 184 187 ATOM 187 NH2 ARG A 8 3.798 -1.442 5.236 0.00 0.00 -0.370 N ATOM 188 HH21 ARG A 8 4.095 -1.889 4.382 0.00 0.00 +0.159 HD ATOM 189 HH22 ARG A 8 4.537 -1.063 5.811 0.00 0.00 +0.159 HD ENDBRANCH 184 187 ENDBRANCH 182 184 ENDBRANCH 181 182 ENDBRANCH 180 181 ENDBRANCH 179 180 ENDBRANCH 1 179 TORSDOF 75