USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 CYS SG : rot 138:sc= -1.9! USER MOD Set 1.2: A 15 CYS SG : rot -132:sc= -1.56 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.185 K(o=-5.4,f=-7.9) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -2.1! K(o=-5.4!,f=-6.8) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -148:sc= 1.19 (180deg=0) USER MOD Set 2.2: A 20 SER OG : rot 130:sc= 1.15 USER MOD Single : A 9 GLN : amide:sc= 2.01 K(o=2,f=-0.98) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0249 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.129 USER MOD Single : A 24 HIS : no HD1:sc= -1.47 X(o=-1.5,f=-1.6) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.247 -4.545 -0.326 1.00 0.00 N ATOM 62 CA LYS A 6 4.845 -4.902 -0.480 1.00 0.00 C ATOM 63 C LYS A 6 4.353 -4.541 -1.874 1.00 0.00 C ATOM 64 O LYS A 6 4.716 -3.497 -2.420 1.00 0.00 O ATOM 65 CB LYS A 6 3.998 -4.199 0.582 1.00 0.00 C ATOM 66 CG LYS A 6 4.599 -4.273 1.979 1.00 0.00 C ATOM 67 CD LYS A 6 3.778 -5.160 2.896 1.00 0.00 C ATOM 68 CE LYS A 6 4.594 -6.331 3.412 1.00 0.00 C ATOM 69 NZ LYS A 6 3.937 -7.632 3.125 1.00 0.00 N ATOM 0 HA LYS A 6 4.746 -5.979 -0.347 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.873 -3.153 0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.004 -4.646 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.617 -4.657 1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.661 -3.270 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.409 -4.573 3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.905 -5.532 2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.583 -6.315 2.954 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.739 -6.227 4.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.162 -8.309 3.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.907 -7.497 3.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.281 -8.002 2.216 1.00 0.00 H new ATOM 83 N PRO A 7 3.517 -5.403 -2.469 1.00 0.00 N ATOM 84 CA PRO A 7 2.975 -5.175 -3.804 1.00 0.00 C ATOM 85 C PRO A 7 1.886 -4.116 -3.784 1.00 0.00 C ATOM 86 O PRO A 7 1.766 -3.309 -4.704 1.00 0.00 O ATOM 87 CB PRO A 7 2.402 -6.538 -4.201 1.00 0.00 C ATOM 88 CG PRO A 7 2.093 -7.230 -2.914 1.00 0.00 C ATOM 89 CD PRO A 7 3.018 -6.657 -1.869 1.00 0.00 C ATOM 0 HA PRO A 7 3.727 -4.810 -4.503 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.506 -6.425 -4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.119 -7.109 -4.791 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.051 -7.074 -2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.240 -8.306 -3.010 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.492 -6.468 -0.933 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.835 -7.342 -1.643 1.00 0.00 H new ATOM 97 N PHE A 8 1.149 -4.076 -2.683 1.00 0.00 N ATOM 98 CA PHE A 8 0.094 -3.101 -2.496 1.00 0.00 C ATOM 99 C PHE A 8 0.673 -1.833 -1.880 1.00 0.00 C ATOM 100 O PHE A 8 0.261 -1.402 -0.804 1.00 0.00 O ATOM 101 CB PHE A 8 -1.003 -3.666 -1.585 1.00 0.00 C ATOM 102 CG PHE A 8 -1.706 -4.899 -2.103 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.271 -5.565 -3.241 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.803 -5.399 -1.427 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.920 -6.696 -3.692 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.456 -6.531 -1.872 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.013 -7.182 -3.006 1.00 0.00 C ATOM 0 H PHE A 8 1.268 -4.718 -1.899 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.345 -2.867 -3.466 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.562 -3.900 -0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.748 -2.888 -1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.413 -5.193 -3.781 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.154 -4.897 -0.538 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.572 -7.200 -4.582 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.313 -6.907 -1.333 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.521 -8.069 -3.355 1.00 0.00 H new ATOM 117 N GLN A 9 1.683 -1.280 -2.530 1.00 0.00 N ATOM 118 CA GLN A 9 2.341 -0.089 -2.029 1.00 0.00 C ATOM 119 C GLN A 9 1.451 1.123 -2.252 1.00 0.00 C ATOM 120 O GLN A 9 0.915 1.327 -3.346 1.00 0.00 O ATOM 121 CB GLN A 9 3.707 0.097 -2.708 1.00 0.00 C ATOM 122 CG GLN A 9 4.053 1.543 -3.050 1.00 0.00 C ATOM 123 CD GLN A 9 5.113 2.135 -2.140 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.050 1.451 -1.726 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.965 3.407 -1.817 1.00 0.00 N ATOM 0 H GLN A 9 2.064 -1.638 -3.406 1.00 0.00 H new ATOM 0 HA GLN A 9 2.513 -0.200 -0.958 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.481 -0.303 -2.053 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.727 -0.494 -3.624 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.400 1.592 -4.082 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.150 2.150 -2.988 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.174 3.937 -2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.642 3.859 -1.202 1.00 0.00 H new ATOM 134 N CYS A 10 1.317 1.931 -1.218 1.00 0.00 N ATOM 135 CA CYS A 10 0.539 3.150 -1.308 1.00 0.00 C ATOM 136 C CYS A 10 1.296 4.173 -2.145 1.00 0.00 C ATOM 137 O CYS A 10 2.441 4.518 -1.845 1.00 0.00 O ATOM 138 CB CYS A 10 0.233 3.710 0.087 1.00 0.00 C ATOM 139 SG CYS A 10 -0.628 5.313 0.061 1.00 0.00 S ATOM 0 H CYS A 10 1.738 1.764 -0.304 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.413 2.927 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.377 2.989 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.167 3.819 0.638 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.573 5.313 0.954 1.00 0.00 H new ATOM 144 N THR A 11 0.674 4.608 -3.227 1.00 0.00 N ATOM 145 CA THR A 11 1.302 5.528 -4.157 1.00 0.00 C ATOM 146 C THR A 11 1.166 6.976 -3.690 1.00 0.00 C ATOM 147 O THR A 11 1.146 7.901 -4.499 1.00 0.00 O ATOM 148 CB THR A 11 0.686 5.375 -5.560 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.003 4.116 -5.647 1.00 0.00 O ATOM 150 CG2 THR A 11 1.759 5.446 -6.635 1.00 0.00 C ATOM 0 H THR A 11 -0.275 4.335 -3.484 1.00 0.00 H new ATOM 0 HA THR A 11 2.363 5.281 -4.198 1.00 0.00 H new ATOM 0 HB THR A 11 -0.016 6.193 -5.721 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.396 4.019 -6.539 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.298 5.335 -7.617 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.267 6.409 -6.579 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.482 4.645 -6.481 1.00 0.00 H new ATOM 158 N TRP A 12 1.142 7.178 -2.382 1.00 0.00 N ATOM 159 CA TRP A 12 1.098 8.523 -1.835 1.00 0.00 C ATOM 160 C TRP A 12 2.514 9.023 -1.569 1.00 0.00 C ATOM 161 O TRP A 12 3.309 8.324 -0.945 1.00 0.00 O ATOM 162 CB TRP A 12 0.272 8.557 -0.551 1.00 0.00 C ATOM 163 CG TRP A 12 -0.511 9.818 -0.393 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.208 10.873 0.415 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.730 10.153 -1.057 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.159 11.853 0.281 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.107 11.434 -0.616 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.536 9.496 -1.988 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.259 12.067 -1.073 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.678 10.121 -2.438 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.031 11.397 -1.983 1.00 0.00 C ATOM 0 H TRP A 12 1.152 6.434 -1.685 1.00 0.00 H new ATOM 0 HA TRP A 12 0.622 9.179 -2.563 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.412 7.708 -0.543 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.937 8.439 0.305 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.653 10.929 1.064 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.160 12.748 0.770 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.269 8.514 -2.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.534 13.051 -0.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.312 9.618 -3.154 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.931 11.862 -2.358 1.00 0.00 H new ATOM 182 N PRO A 13 2.880 10.189 -2.123 1.00 0.00 N ATOM 183 CA PRO A 13 4.240 10.736 -1.997 1.00 0.00 C ATOM 184 C PRO A 13 4.554 11.187 -0.572 1.00 0.00 C ATOM 185 O PRO A 13 5.675 11.028 -0.087 1.00 0.00 O ATOM 186 CB PRO A 13 4.241 11.942 -2.948 1.00 0.00 C ATOM 187 CG PRO A 13 3.046 11.758 -3.826 1.00 0.00 C ATOM 188 CD PRO A 13 2.038 11.018 -2.997 1.00 0.00 C ATOM 0 HA PRO A 13 4.997 9.989 -2.237 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.181 12.879 -2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.158 11.978 -3.536 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.651 12.719 -4.155 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.303 11.195 -4.723 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.408 11.698 -2.424 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.375 10.411 -3.613 1.00 0.00 H new ATOM 196 N ASP A 14 3.559 11.768 0.083 1.00 0.00 N ATOM 197 CA ASP A 14 3.716 12.272 1.446 1.00 0.00 C ATOM 198 C ASP A 14 3.625 11.131 2.459 1.00 0.00 C ATOM 199 O ASP A 14 4.028 11.266 3.615 1.00 0.00 O ATOM 200 CB ASP A 14 2.633 13.322 1.727 1.00 0.00 C ATOM 201 CG ASP A 14 2.741 13.951 3.101 1.00 0.00 C ATOM 202 OD1 ASP A 14 3.726 14.677 3.361 1.00 0.00 O ATOM 203 OD2 ASP A 14 1.822 13.749 3.920 1.00 0.00 O ATOM 0 H ASP A 14 2.627 11.904 -0.308 1.00 0.00 H new ATOM 0 HA ASP A 14 4.700 12.731 1.544 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.694 14.106 0.972 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.652 12.857 1.625 1.00 0.00 H new ATOM 208 N CYS A 15 3.042 10.026 2.026 1.00 0.00 N ATOM 209 CA CYS A 15 2.820 8.885 2.889 1.00 0.00 C ATOM 210 C CYS A 15 3.867 7.792 2.649 1.00 0.00 C ATOM 211 O CYS A 15 4.718 7.543 3.506 1.00 0.00 O ATOM 212 CB CYS A 15 1.407 8.375 2.636 1.00 0.00 C ATOM 213 SG CYS A 15 1.076 6.677 3.169 1.00 0.00 S ATOM 0 H CYS A 15 2.711 9.898 1.070 1.00 0.00 H new ATOM 0 HA CYS A 15 2.923 9.180 3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.705 9.038 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.200 8.448 1.568 1.00 0.00 H new ATOM 0 HG CYS A 15 0.477 6.031 2.213 1.00 0.00 H new ATOM 218 N ASP A 16 3.793 7.160 1.477 1.00 0.00 N ATOM 219 CA ASP A 16 4.728 6.107 1.069 1.00 0.00 C ATOM 220 C ASP A 16 4.575 4.862 1.935 1.00 0.00 C ATOM 221 O ASP A 16 5.541 4.357 2.516 1.00 0.00 O ATOM 222 CB ASP A 16 6.167 6.612 1.099 1.00 0.00 C ATOM 223 CG ASP A 16 7.121 5.722 0.327 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.709 5.135 -0.693 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.297 5.611 0.740 1.00 0.00 O ATOM 0 H ASP A 16 3.078 7.365 0.778 1.00 0.00 H new ATOM 0 HA ASP A 16 4.485 5.832 0.043 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.202 7.619 0.684 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.501 6.682 2.134 1.00 0.00 H new ATOM 230 N ARG A 17 3.352 4.361 1.997 1.00 0.00 N ATOM 231 CA ARG A 17 3.045 3.159 2.761 1.00 0.00 C ATOM 232 C ARG A 17 3.089 1.939 1.855 1.00 0.00 C ATOM 233 O ARG A 17 3.251 2.068 0.644 1.00 0.00 O ATOM 234 CB ARG A 17 1.662 3.290 3.413 1.00 0.00 C ATOM 235 CG ARG A 17 1.714 3.669 4.883 1.00 0.00 C ATOM 236 CD ARG A 17 2.791 4.704 5.156 1.00 0.00 C ATOM 237 NE ARG A 17 3.718 4.265 6.200 1.00 0.00 N ATOM 238 CZ ARG A 17 4.857 4.888 6.500 1.00 0.00 C ATOM 239 NH1 ARG A 17 5.229 5.968 5.821 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.625 4.420 7.479 1.00 0.00 N ATOM 0 H ARG A 17 2.548 4.772 1.523 1.00 0.00 H new ATOM 0 HA ARG A 17 3.792 3.037 3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.085 4.041 2.873 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.130 2.344 3.309 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.745 4.061 5.193 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.904 2.779 5.482 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.345 4.902 4.238 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.325 5.643 5.456 1.00 0.00 H new ATOM 0 HE ARG A 17 3.477 3.429 6.732 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.642 6.323 5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.102 6.442 6.054 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.341 3.588 7.996 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.498 4.893 7.713 1.00 0.00 H new ATOM 254 N SER A 18 2.991 0.762 2.437 1.00 0.00 N ATOM 255 CA SER A 18 3.035 -0.469 1.665 1.00 0.00 C ATOM 256 C SER A 18 2.215 -1.547 2.362 1.00 0.00 C ATOM 257 O SER A 18 2.313 -1.717 3.578 1.00 0.00 O ATOM 258 CB SER A 18 4.489 -0.923 1.474 1.00 0.00 C ATOM 259 OG SER A 18 5.383 -0.149 2.260 1.00 0.00 O ATOM 0 H SER A 18 2.880 0.628 3.442 1.00 0.00 H new ATOM 0 HA SER A 18 2.604 -0.290 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.582 -1.975 1.745 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.762 -0.840 0.422 1.00 0.00 H new ATOM 0 HG SER A 18 6.300 -0.464 2.118 1.00 0.00 H new ATOM 265 N PHE A 19 1.281 -2.141 1.630 1.00 0.00 N ATOM 266 CA PHE A 19 0.315 -3.047 2.235 1.00 0.00 C ATOM 267 C PHE A 19 0.358 -4.439 1.621 1.00 0.00 C ATOM 268 O PHE A 19 0.899 -4.649 0.535 1.00 0.00 O ATOM 269 CB PHE A 19 -1.099 -2.485 2.068 1.00 0.00 C ATOM 270 CG PHE A 19 -1.405 -1.339 2.977 1.00 0.00 C ATOM 271 CD1 PHE A 19 -0.981 -0.061 2.662 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.102 -1.544 4.150 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.244 0.995 3.503 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.374 -0.494 4.999 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.936 0.783 4.677 1.00 0.00 C ATOM 0 H PHE A 19 1.173 -2.013 0.624 1.00 0.00 H new ATOM 0 HA PHE A 19 0.579 -3.132 3.289 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.232 -2.163 1.035 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.820 -3.282 2.248 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.437 0.110 1.745 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.438 -2.538 4.405 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.909 1.989 3.244 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.926 -0.664 5.912 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.137 1.608 5.344 1.00 0.00 H new ATOM 285 N SER A 20 -0.364 -5.340 2.267 1.00 0.00 N ATOM 286 CA SER A 20 -0.605 -6.669 1.745 1.00 0.00 C ATOM 287 C SER A 20 -2.114 -6.907 1.677 1.00 0.00 C ATOM 288 O SER A 20 -2.589 -7.852 1.042 1.00 0.00 O ATOM 289 CB SER A 20 0.063 -7.718 2.638 1.00 0.00 C ATOM 290 OG SER A 20 1.245 -7.204 3.238 1.00 0.00 O ATOM 0 H SER A 20 -0.800 -5.166 3.172 1.00 0.00 H new ATOM 0 HA SER A 20 -0.178 -6.755 0.746 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.633 -8.036 3.414 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.306 -8.601 2.047 1.00 0.00 H new ATOM 0 HG SER A 20 1.223 -7.375 4.203 1.00 0.00 H new ATOM 296 N ARG A 21 -2.861 -6.027 2.339 1.00 0.00 N ATOM 297 CA ARG A 21 -4.316 -6.096 2.350 1.00 0.00 C ATOM 298 C ARG A 21 -4.910 -5.071 1.391 1.00 0.00 C ATOM 299 O ARG A 21 -4.644 -3.872 1.507 1.00 0.00 O ATOM 300 CB ARG A 21 -4.850 -5.858 3.763 1.00 0.00 C ATOM 301 CG ARG A 21 -4.065 -6.577 4.845 1.00 0.00 C ATOM 302 CD ARG A 21 -4.327 -5.979 6.218 1.00 0.00 C ATOM 303 NE ARG A 21 -3.094 -5.529 6.872 1.00 0.00 N ATOM 304 CZ ARG A 21 -2.264 -6.341 7.540 1.00 0.00 C ATOM 305 NH1 ARG A 21 -2.531 -7.639 7.642 1.00 0.00 N ATOM 306 NH2 ARG A 21 -1.165 -5.856 8.108 1.00 0.00 N ATOM 0 H ARG A 21 -2.476 -5.252 2.879 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.612 -7.093 2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.839 -4.788 3.970 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.890 -6.180 3.807 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.335 -7.633 4.850 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.000 -6.521 4.620 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.012 -5.137 6.121 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.820 -6.720 6.847 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.854 -4.539 6.815 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.372 -8.022 7.210 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.895 -8.252 8.152 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.950 -4.861 8.036 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.536 -6.478 8.616 1.00 0.00 H new ATOM 320 N SER A 22 -5.719 -5.545 0.454 1.00 0.00 N ATOM 321 CA SER A 22 -6.321 -4.678 -0.553 1.00 0.00 C ATOM 322 C SER A 22 -7.448 -3.828 0.033 1.00 0.00 C ATOM 323 O SER A 22 -7.679 -2.707 -0.411 1.00 0.00 O ATOM 324 CB SER A 22 -6.854 -5.519 -1.714 1.00 0.00 C ATOM 325 OG SER A 22 -7.030 -6.873 -1.326 1.00 0.00 O ATOM 0 H SER A 22 -5.975 -6.529 0.369 1.00 0.00 H new ATOM 0 HA SER A 22 -5.547 -4.002 -0.915 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.804 -5.110 -2.058 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.161 -5.465 -2.554 1.00 0.00 H new ATOM 0 HG SER A 22 -7.373 -7.389 -2.085 1.00 0.00 H new ATOM 331 N ASP A 23 -8.108 -4.345 1.061 1.00 0.00 N ATOM 332 CA ASP A 23 -9.208 -3.635 1.714 1.00 0.00 C ATOM 333 C ASP A 23 -8.657 -2.647 2.732 1.00 0.00 C ATOM 334 O ASP A 23 -9.297 -1.657 3.085 1.00 0.00 O ATOM 335 CB ASP A 23 -10.148 -4.647 2.390 1.00 0.00 C ATOM 336 CG ASP A 23 -10.965 -4.058 3.528 1.00 0.00 C ATOM 337 OD1 ASP A 23 -12.077 -3.547 3.266 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.502 -4.119 4.690 1.00 0.00 O ATOM 0 H ASP A 23 -7.902 -5.259 1.465 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.774 -3.078 0.968 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.827 -5.055 1.641 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.557 -5.479 2.772 1.00 0.00 H new ATOM 343 N HIS A 24 -7.405 -2.860 3.089 1.00 0.00 N ATOM 344 CA HIS A 24 -6.783 -1.959 4.049 1.00 0.00 C ATOM 345 C HIS A 24 -6.144 -0.773 3.360 1.00 0.00 C ATOM 346 O HIS A 24 -6.374 0.370 3.744 1.00 0.00 O ATOM 347 CB HIS A 24 -5.778 -2.683 4.934 1.00 0.00 C ATOM 348 CG HIS A 24 -6.259 -2.788 6.347 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.433 -3.014 7.424 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.513 -2.696 6.849 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.158 -3.065 8.528 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.421 -2.874 8.204 1.00 0.00 N ATOM 0 H HIS A 24 -6.814 -3.618 2.746 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.577 -1.583 4.695 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.596 -3.681 4.536 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.826 -2.153 4.912 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.417 -2.516 6.286 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.780 -3.234 9.525 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.204 -2.861 8.857 1.00 0.00 H new ATOM 361 N LEU A 25 -5.416 -1.038 2.296 1.00 0.00 N ATOM 362 CA LEU A 25 -4.793 0.017 1.521 1.00 0.00 C ATOM 363 C LEU A 25 -5.823 0.734 0.655 1.00 0.00 C ATOM 364 O LEU A 25 -5.624 1.886 0.301 1.00 0.00 O ATOM 365 CB LEU A 25 -3.709 -0.594 0.629 1.00 0.00 C ATOM 366 CG LEU A 25 -3.425 0.150 -0.675 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.255 1.098 -0.490 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.155 -0.831 -1.802 1.00 0.00 C ATOM 0 H LEU A 25 -5.240 -1.980 1.946 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.353 0.744 2.203 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.783 -0.652 1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.998 -1.617 0.387 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.304 0.736 -0.944 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.061 1.623 -1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.493 1.821 0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.370 0.531 -0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.955 -0.282 -2.722 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.290 -1.445 -1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.026 -1.471 -1.944 1.00 0.00 H new ATOM 380 N ALA A 26 -7.007 0.153 0.525 1.00 0.00 N ATOM 381 CA ALA A 26 -8.107 0.848 -0.133 1.00 0.00 C ATOM 382 C ALA A 26 -8.712 1.905 0.784 1.00 0.00 C ATOM 383 O ALA A 26 -8.862 3.060 0.395 1.00 0.00 O ATOM 384 CB ALA A 26 -9.183 -0.132 -0.574 1.00 0.00 C ATOM 0 H ALA A 26 -7.230 -0.784 0.860 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.702 1.343 -1.016 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.992 0.411 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.756 -0.851 -1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.573 -0.660 0.296 1.00 0.00 H new ATOM 390 N LEU A 27 -9.030 1.514 2.016 1.00 0.00 N ATOM 391 CA LEU A 27 -9.629 2.440 2.973 1.00 0.00 C ATOM 392 C LEU A 27 -8.596 3.447 3.454 1.00 0.00 C ATOM 393 O LEU A 27 -8.895 4.629 3.633 1.00 0.00 O ATOM 394 CB LEU A 27 -10.262 1.686 4.159 1.00 0.00 C ATOM 395 CG LEU A 27 -9.308 1.193 5.257 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.232 2.196 6.401 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.760 -0.161 5.779 1.00 0.00 C ATOM 0 H LEU A 27 -8.884 0.570 2.373 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.428 2.982 2.467 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.002 2.340 4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.800 0.824 3.765 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.313 1.092 4.823 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.550 1.824 7.166 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.868 3.151 6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.224 2.331 6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.075 -0.498 6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.765 -0.074 6.193 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.765 -0.883 4.962 1.00 0.00 H new ATOM 409 N HIS A 28 -7.361 2.980 3.580 1.00 0.00 N ATOM 410 CA HIS A 28 -6.252 3.835 3.959 1.00 0.00 C ATOM 411 C HIS A 28 -6.039 4.909 2.894 1.00 0.00 C ATOM 412 O HIS A 28 -5.731 6.059 3.202 1.00 0.00 O ATOM 413 CB HIS A 28 -4.993 2.979 4.152 1.00 0.00 C ATOM 414 CG HIS A 28 -3.698 3.725 4.046 1.00 0.00 C ATOM 415 ND1 HIS A 28 -3.049 4.290 5.111 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.946 4.014 2.956 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.956 4.897 4.642 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.844 4.765 3.333 1.00 0.00 N ATOM 0 H HIS A 28 -7.104 2.005 3.423 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.473 4.337 4.901 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.042 2.503 5.132 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.997 2.181 3.410 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.347 4.254 6.086 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.172 3.705 1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.249 5.431 5.259 1.00 0.00 H new ATOM 426 N ARG A 29 -6.229 4.520 1.642 1.00 0.00 N ATOM 427 CA ARG A 29 -6.037 5.424 0.518 1.00 0.00 C ATOM 428 C ARG A 29 -7.239 6.342 0.332 1.00 0.00 C ATOM 429 O ARG A 29 -7.098 7.481 -0.111 1.00 0.00 O ATOM 430 CB ARG A 29 -5.778 4.627 -0.757 1.00 0.00 C ATOM 431 CG ARG A 29 -4.303 4.326 -0.978 1.00 0.00 C ATOM 432 CD ARG A 29 -3.931 4.438 -2.444 1.00 0.00 C ATOM 433 NE ARG A 29 -3.195 5.675 -2.733 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.902 6.101 -3.961 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.332 5.433 -5.019 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.188 7.209 -4.123 1.00 0.00 N ATOM 0 H ARG A 29 -6.518 3.578 1.378 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.170 6.049 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.332 3.689 -0.712 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.162 5.184 -1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.697 5.018 -0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.077 3.322 -0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.323 3.580 -2.730 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.836 4.405 -3.051 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.889 6.244 -1.944 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.890 4.588 -4.896 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.105 5.763 -5.957 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.865 7.731 -3.309 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.962 7.537 -5.062 1.00 0.00 H new ATOM 450 N LYS A 30 -8.416 5.853 0.689 1.00 0.00 N ATOM 451 CA LYS A 30 -9.634 6.645 0.584 1.00 0.00 C ATOM 452 C LYS A 30 -9.598 7.805 1.572 1.00 0.00 C ATOM 453 O LYS A 30 -10.043 8.910 1.265 1.00 0.00 O ATOM 454 CB LYS A 30 -10.861 5.771 0.842 1.00 0.00 C ATOM 455 CG LYS A 30 -11.792 5.666 -0.354 1.00 0.00 C ATOM 456 CD LYS A 30 -11.511 4.412 -1.166 1.00 0.00 C ATOM 457 CE LYS A 30 -12.787 3.638 -1.447 1.00 0.00 C ATOM 458 NZ LYS A 30 -12.532 2.182 -1.610 1.00 0.00 N ATOM 0 H LYS A 30 -8.555 4.911 1.054 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.699 7.048 -0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.532 4.771 1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.415 6.176 1.689 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.827 5.656 -0.012 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.674 6.545 -0.987 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.034 4.685 -2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.809 3.776 -0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.492 3.793 -0.630 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.255 4.027 -2.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.429 1.692 -1.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.879 2.031 -2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.109 1.804 -0.738 1.00 0.00 H new ATOM 472 N ARG A 31 -9.009 7.556 2.735 1.00 0.00 N ATOM 473 CA ARG A 31 -8.876 8.575 3.769 1.00 0.00 C ATOM 474 C ARG A 31 -7.903 9.672 3.342 1.00 0.00 C ATOM 475 O ARG A 31 -8.001 10.809 3.796 1.00 0.00 O ATOM 476 CB ARG A 31 -8.403 7.940 5.076 1.00 0.00 C ATOM 477 CG ARG A 31 -9.527 7.656 6.054 1.00 0.00 C ATOM 478 CD ARG A 31 -9.924 8.903 6.822 1.00 0.00 C ATOM 479 NE ARG A 31 -11.242 9.393 6.429 1.00 0.00 N ATOM 480 CZ ARG A 31 -11.580 10.683 6.401 1.00 0.00 C ATOM 481 NH1 ARG A 31 -10.693 11.619 6.709 1.00 0.00 N ATOM 482 NH2 ARG A 31 -12.805 11.043 6.057 1.00 0.00 N ATOM 0 H ARG A 31 -8.613 6.650 2.987 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.855 9.029 3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.884 7.008 4.851 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.678 8.602 5.550 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.391 7.269 5.514 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.215 6.881 6.753 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.922 8.686 7.890 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.182 9.684 6.653 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.947 8.707 6.159 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.743 11.355 6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.961 12.603 6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.495 10.333 5.812 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.060 12.030 6.037 1.00 0.00 H new ATOM 496 N HIS A 32 -6.992 9.328 2.433 1.00 0.00 N ATOM 497 CA HIS A 32 -6.005 10.267 1.916 1.00 0.00 C ATOM 498 C HIS A 32 -6.677 11.414 1.167 1.00 0.00 C ATOM 499 O HIS A 32 -6.151 12.524 1.100 1.00 0.00 O ATOM 500 CB HIS A 32 -5.068 9.537 0.957 1.00 0.00 C ATOM 501 CG HIS A 32 -3.862 8.922 1.595 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.021 9.578 2.465 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.350 7.677 1.450 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.046 8.723 2.814 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.205 7.554 2.222 1.00 0.00 N ATOM 0 H HIS A 32 -6.920 8.391 2.036 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.449 10.676 2.759 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.631 8.754 0.449 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.737 10.239 0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.769 6.899 0.829 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.238 8.961 3.490 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.609 6.731 2.313 1.00 0.00 H new