USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 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 -155:sc= -0.89! USER MOD Set 1.2: A 15 CYS SG : rot 176:sc= -5.16! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.678 K(o=-7.2,f=-9.6) USER MOD Set 1.4: A 32 HIS : no HE2:sc= -0.499 K(o=-7.2,f=-9) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0202 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0245 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0146 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.398 F(o=-1.2,f=-0.4) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.101 -4.797 -0.236 1.00 0.00 N ATOM 62 CA LYS A 6 4.675 -5.027 -0.397 1.00 0.00 C ATOM 63 C LYS A 6 4.224 -4.718 -1.821 1.00 0.00 C ATOM 64 O LYS A 6 4.705 -3.770 -2.447 1.00 0.00 O ATOM 65 CB LYS A 6 3.884 -4.185 0.607 1.00 0.00 C ATOM 66 CG LYS A 6 4.426 -4.265 2.028 1.00 0.00 C ATOM 67 CD LYS A 6 3.901 -5.489 2.760 1.00 0.00 C ATOM 68 CE LYS A 6 4.998 -6.518 2.985 1.00 0.00 C ATOM 69 NZ LYS A 6 5.387 -6.620 4.416 1.00 0.00 N ATOM 0 HA LYS A 6 4.480 -6.082 -0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.891 -3.145 0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.844 -4.512 0.604 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.515 -4.296 2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.146 -3.365 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.481 -5.188 3.720 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.092 -5.939 2.185 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.658 -7.492 2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.872 -6.251 2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.137 -7.333 4.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.736 -5.698 4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.560 -6.901 4.981 1.00 0.00 H new ATOM 83 N PRO A 7 3.304 -5.532 -2.357 1.00 0.00 N ATOM 84 CA PRO A 7 2.785 -5.355 -3.711 1.00 0.00 C ATOM 85 C PRO A 7 1.719 -4.270 -3.770 1.00 0.00 C ATOM 86 O PRO A 7 1.561 -3.584 -4.779 1.00 0.00 O ATOM 87 CB PRO A 7 2.183 -6.723 -4.032 1.00 0.00 C ATOM 88 CG PRO A 7 1.778 -7.291 -2.711 1.00 0.00 C ATOM 89 CD PRO A 7 2.692 -6.689 -1.673 1.00 0.00 C ATOM 0 HA PRO A 7 3.554 -5.039 -4.417 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.327 -6.630 -4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.908 -7.365 -4.531 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.737 -7.054 -2.492 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.863 -8.378 -2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.139 -6.380 -0.786 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.447 -7.403 -1.345 1.00 0.00 H new ATOM 97 N PHE A 8 1.009 -4.099 -2.665 1.00 0.00 N ATOM 98 CA PHE A 8 -0.041 -3.100 -2.576 1.00 0.00 C ATOM 99 C PHE A 8 0.523 -1.813 -1.993 1.00 0.00 C ATOM 100 O PHE A 8 0.122 -1.374 -0.917 1.00 0.00 O ATOM 101 CB PHE A 8 -1.200 -3.606 -1.708 1.00 0.00 C ATOM 102 CG PHE A 8 -1.821 -4.911 -2.149 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.384 -5.583 -3.281 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.850 -5.463 -1.411 1.00 0.00 C ATOM 105 CE1 PHE A 8 -1.961 -6.781 -3.660 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.429 -6.658 -1.782 1.00 0.00 C ATOM 107 CZ PHE A 8 -2.988 -7.318 -2.911 1.00 0.00 C ATOM 0 H PHE A 8 1.144 -4.644 -1.813 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.423 -2.906 -3.578 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.841 -3.722 -0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.977 -2.842 -1.689 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.583 -5.165 -3.874 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.206 -4.951 -0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.608 -7.296 -4.541 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.228 -7.078 -1.189 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.445 -8.251 -3.207 1.00 0.00 H new ATOM 117 N GLN A 9 1.534 -1.278 -2.654 1.00 0.00 N ATOM 118 CA GLN A 9 2.231 -0.098 -2.170 1.00 0.00 C ATOM 119 C GLN A 9 1.363 1.146 -2.311 1.00 0.00 C ATOM 120 O GLN A 9 0.820 1.416 -3.383 1.00 0.00 O ATOM 121 CB GLN A 9 3.536 0.088 -2.945 1.00 0.00 C ATOM 122 CG GLN A 9 4.588 0.871 -2.187 1.00 0.00 C ATOM 123 CD GLN A 9 5.317 1.860 -3.068 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.316 1.524 -3.702 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.820 3.082 -3.119 1.00 0.00 N ATOM 0 H GLN A 9 1.894 -1.645 -3.535 1.00 0.00 H new ATOM 0 HA GLN A 9 2.453 -0.241 -1.113 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.939 -0.892 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.321 0.599 -3.883 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.116 1.403 -1.361 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.308 0.179 -1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.989 3.318 -2.576 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.267 3.790 -3.701 1.00 0.00 H new ATOM 134 N CYS A 10 1.308 1.944 -1.255 1.00 0.00 N ATOM 135 CA CYS A 10 0.612 3.217 -1.314 1.00 0.00 C ATOM 136 C CYS A 10 1.451 4.219 -2.102 1.00 0.00 C ATOM 137 O CYS A 10 2.656 4.357 -1.865 1.00 0.00 O ATOM 138 CB CYS A 10 0.324 3.756 0.092 1.00 0.00 C ATOM 139 SG CYS A 10 0.161 5.574 0.151 1.00 0.00 S ATOM 0 H CYS A 10 1.735 1.733 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.344 3.068 -1.816 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.595 3.304 0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.126 3.448 0.763 1.00 0.00 H new ATOM 0 HG CYS A 10 0.439 5.996 1.349 1.00 0.00 H new ATOM 144 N THR A 11 0.840 4.839 -3.097 1.00 0.00 N ATOM 145 CA THR A 11 1.551 5.745 -3.980 1.00 0.00 C ATOM 146 C THR A 11 1.395 7.203 -3.552 1.00 0.00 C ATOM 147 O THR A 11 1.473 8.112 -4.381 1.00 0.00 O ATOM 148 CB THR A 11 1.057 5.583 -5.428 1.00 0.00 C ATOM 149 OG1 THR A 11 0.037 4.576 -5.482 1.00 0.00 O ATOM 150 CG2 THR A 11 2.204 5.201 -6.350 1.00 0.00 C ATOM 0 H THR A 11 -0.151 4.730 -3.313 1.00 0.00 H new ATOM 0 HA THR A 11 2.608 5.485 -3.919 1.00 0.00 H new ATOM 0 HB THR A 11 0.647 6.536 -5.762 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.276 4.477 -6.405 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.831 5.092 -7.368 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.966 5.980 -6.324 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.638 4.257 -6.019 1.00 0.00 H new ATOM 158 N TRP A 12 1.243 7.439 -2.253 1.00 0.00 N ATOM 159 CA TRP A 12 1.187 8.802 -1.745 1.00 0.00 C ATOM 160 C TRP A 12 2.601 9.291 -1.443 1.00 0.00 C ATOM 161 O TRP A 12 3.401 8.551 -0.881 1.00 0.00 O ATOM 162 CB TRP A 12 0.316 8.879 -0.490 1.00 0.00 C ATOM 163 CG TRP A 12 -0.610 10.054 -0.482 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.451 11.221 0.210 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.840 10.176 -1.199 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.512 12.060 -0.033 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.376 11.443 -0.897 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.540 9.338 -2.067 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.579 11.887 -1.436 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.734 9.779 -2.601 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.243 11.046 -2.285 1.00 0.00 C ATOM 0 H TRP A 12 1.157 6.713 -1.542 1.00 0.00 H new ATOM 0 HA TRP A 12 0.739 9.443 -2.504 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.270 7.963 -0.406 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.960 8.927 0.388 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.385 11.451 0.853 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.636 12.991 0.366 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.154 8.361 -2.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.975 12.862 -1.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.285 9.138 -3.273 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.178 11.364 -2.721 1.00 0.00 H new ATOM 182 N PRO A 13 2.969 10.479 -1.945 1.00 0.00 N ATOM 183 CA PRO A 13 4.342 10.999 -1.839 1.00 0.00 C ATOM 184 C PRO A 13 4.827 11.139 -0.394 1.00 0.00 C ATOM 185 O PRO A 13 5.814 10.515 0.000 1.00 0.00 O ATOM 186 CB PRO A 13 4.253 12.369 -2.516 1.00 0.00 C ATOM 187 CG PRO A 13 3.108 12.248 -3.460 1.00 0.00 C ATOM 188 CD PRO A 13 2.119 11.340 -2.786 1.00 0.00 C ATOM 0 HA PRO A 13 5.062 10.322 -2.298 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.083 13.161 -1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.176 12.612 -3.042 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.667 13.223 -3.667 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.431 11.835 -4.416 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.399 11.901 -2.190 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.548 10.758 -3.510 1.00 0.00 H new ATOM 196 N ASP A 14 4.139 11.968 0.384 1.00 0.00 N ATOM 197 CA ASP A 14 4.522 12.228 1.775 1.00 0.00 C ATOM 198 C ASP A 14 4.353 10.980 2.636 1.00 0.00 C ATOM 199 O ASP A 14 5.098 10.758 3.594 1.00 0.00 O ATOM 200 CB ASP A 14 3.679 13.379 2.337 1.00 0.00 C ATOM 201 CG ASP A 14 3.556 13.360 3.849 1.00 0.00 C ATOM 202 OD1 ASP A 14 4.431 13.938 4.528 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.563 12.803 4.362 1.00 0.00 O ATOM 0 H ASP A 14 3.309 12.475 0.077 1.00 0.00 H new ATOM 0 HA ASP A 14 5.575 12.508 1.796 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.121 14.326 2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.682 13.335 1.899 1.00 0.00 H new ATOM 208 N CYS A 15 3.368 10.174 2.279 1.00 0.00 N ATOM 209 CA CYS A 15 3.048 8.959 3.004 1.00 0.00 C ATOM 210 C CYS A 15 4.043 7.846 2.677 1.00 0.00 C ATOM 211 O CYS A 15 4.829 7.434 3.535 1.00 0.00 O ATOM 212 CB CYS A 15 1.628 8.543 2.631 1.00 0.00 C ATOM 213 SG CYS A 15 0.977 7.102 3.517 1.00 0.00 S ATOM 0 H CYS A 15 2.766 10.346 1.474 1.00 0.00 H new ATOM 0 HA CYS A 15 3.114 9.142 4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.962 9.388 2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.599 8.334 1.562 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.258 6.899 3.167 1.00 0.00 H new ATOM 218 N ASP A 16 3.983 7.362 1.438 1.00 0.00 N ATOM 219 CA ASP A 16 4.861 6.297 0.956 1.00 0.00 C ATOM 220 C ASP A 16 4.694 5.038 1.792 1.00 0.00 C ATOM 221 O ASP A 16 5.613 4.602 2.487 1.00 0.00 O ATOM 222 CB ASP A 16 6.317 6.747 0.951 1.00 0.00 C ATOM 223 CG ASP A 16 7.254 5.701 0.375 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.866 5.012 -0.595 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.385 5.564 0.893 1.00 0.00 O ATOM 0 H ASP A 16 3.322 7.698 0.738 1.00 0.00 H new ATOM 0 HA ASP A 16 4.574 6.068 -0.070 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.406 7.666 0.372 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.624 6.981 1.970 1.00 0.00 H new ATOM 230 N ARG A 17 3.498 4.480 1.760 1.00 0.00 N ATOM 231 CA ARG A 17 3.204 3.288 2.529 1.00 0.00 C ATOM 232 C ARG A 17 3.235 2.057 1.647 1.00 0.00 C ATOM 233 O ARG A 17 3.510 2.147 0.450 1.00 0.00 O ATOM 234 CB ARG A 17 1.854 3.425 3.224 1.00 0.00 C ATOM 235 CG ARG A 17 1.979 3.506 4.732 1.00 0.00 C ATOM 236 CD ARG A 17 2.544 4.849 5.162 1.00 0.00 C ATOM 237 NE ARG A 17 3.993 4.943 4.975 1.00 0.00 N ATOM 238 CZ ARG A 17 4.896 4.358 5.763 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.510 3.696 6.848 1.00 0.00 N ATOM 240 NH2 ARG A 17 6.189 4.458 5.473 1.00 0.00 N ATOM 0 H ARG A 17 2.716 4.834 1.210 1.00 0.00 H new ATOM 0 HA ARG A 17 3.973 3.172 3.293 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.350 4.319 2.857 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.226 2.574 2.961 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.001 3.356 5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.625 2.705 5.090 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.057 5.641 4.593 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.306 5.018 6.212 1.00 0.00 H new ATOM 0 HE ARG A 17 4.335 5.494 4.188 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.519 3.633 7.082 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.205 3.250 7.447 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.488 4.981 4.650 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.882 4.012 6.074 1.00 0.00 H new ATOM 254 N SER A 18 3.002 0.908 2.246 1.00 0.00 N ATOM 255 CA SER A 18 3.041 -0.354 1.521 1.00 0.00 C ATOM 256 C SER A 18 2.193 -1.400 2.238 1.00 0.00 C ATOM 257 O SER A 18 2.269 -1.536 3.461 1.00 0.00 O ATOM 258 CB SER A 18 4.489 -0.840 1.382 1.00 0.00 C ATOM 259 OG SER A 18 5.382 -0.025 2.129 1.00 0.00 O ATOM 0 H SER A 18 2.782 0.817 3.238 1.00 0.00 H new ATOM 0 HA SER A 18 2.630 -0.200 0.523 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.563 -1.872 1.724 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.778 -0.831 0.331 1.00 0.00 H new ATOM 0 HG SER A 18 6.297 -0.360 2.023 1.00 0.00 H new ATOM 265 N PHE A 19 1.289 -2.036 1.505 1.00 0.00 N ATOM 266 CA PHE A 19 0.345 -2.959 2.113 1.00 0.00 C ATOM 267 C PHE A 19 0.355 -4.315 1.428 1.00 0.00 C ATOM 268 O PHE A 19 0.863 -4.473 0.319 1.00 0.00 O ATOM 269 CB PHE A 19 -1.074 -2.397 2.035 1.00 0.00 C ATOM 270 CG PHE A 19 -1.308 -1.202 2.904 1.00 0.00 C ATOM 271 CD1 PHE A 19 -0.866 0.052 2.516 1.00 0.00 C ATOM 272 CD2 PHE A 19 -1.967 -1.334 4.108 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.075 1.151 3.316 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.177 -0.240 4.918 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.731 1.007 4.520 1.00 0.00 C ATOM 0 H PHE A 19 1.191 -1.930 0.495 1.00 0.00 H new ATOM 0 HA PHE A 19 0.652 -3.083 3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.290 -2.128 1.001 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.779 -3.180 2.315 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.351 0.168 1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.322 -2.305 4.419 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.726 2.124 3.002 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.689 -0.356 5.862 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.896 1.867 5.152 1.00 0.00 H new ATOM 285 N SER A 20 -0.331 -5.249 2.052 1.00 0.00 N ATOM 286 CA SER A 20 -0.575 -6.556 1.475 1.00 0.00 C ATOM 287 C SER A 20 -2.069 -6.847 1.544 1.00 0.00 C ATOM 288 O SER A 20 -2.554 -7.866 1.053 1.00 0.00 O ATOM 289 CB SER A 20 0.209 -7.611 2.249 1.00 0.00 C ATOM 290 OG SER A 20 0.670 -7.089 3.486 1.00 0.00 O ATOM 0 H SER A 20 -0.738 -5.123 2.979 1.00 0.00 H new ATOM 0 HA SER A 20 -0.249 -6.577 0.435 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.423 -8.481 2.429 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.057 -7.950 1.654 1.00 0.00 H new ATOM 0 HG SER A 20 1.169 -7.781 3.968 1.00 0.00 H new ATOM 296 N ARG A 21 -2.780 -5.935 2.201 1.00 0.00 N ATOM 297 CA ARG A 21 -4.215 -6.046 2.404 1.00 0.00 C ATOM 298 C ARG A 21 -4.960 -5.120 1.446 1.00 0.00 C ATOM 299 O ARG A 21 -4.808 -3.897 1.511 1.00 0.00 O ATOM 300 CB ARG A 21 -4.574 -5.701 3.858 1.00 0.00 C ATOM 301 CG ARG A 21 -3.649 -6.320 4.905 1.00 0.00 C ATOM 302 CD ARG A 21 -2.357 -5.525 5.062 1.00 0.00 C ATOM 303 NE ARG A 21 -2.209 -4.934 6.388 1.00 0.00 N ATOM 304 CZ ARG A 21 -1.317 -5.348 7.288 1.00 0.00 C ATOM 305 NH1 ARG A 21 -0.461 -6.317 6.985 1.00 0.00 N ATOM 306 NH2 ARG A 21 -1.276 -4.781 8.487 1.00 0.00 N ATOM 0 H ARG A 21 -2.371 -5.094 2.609 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.516 -7.074 2.201 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.560 -4.617 3.975 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.595 -6.029 4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.165 -6.367 5.864 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.412 -7.345 4.620 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.508 -6.180 4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.330 -4.734 4.313 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.823 -4.160 6.641 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.484 -6.748 6.061 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.220 -6.631 7.677 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.926 -4.030 8.718 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.594 -5.096 9.177 1.00 0.00 H new ATOM 320 N SER A 22 -5.745 -5.706 0.555 1.00 0.00 N ATOM 321 CA SER A 22 -6.472 -4.955 -0.464 1.00 0.00 C ATOM 322 C SER A 22 -7.646 -4.166 0.121 1.00 0.00 C ATOM 323 O SER A 22 -8.123 -3.214 -0.495 1.00 0.00 O ATOM 324 CB SER A 22 -6.974 -5.928 -1.527 1.00 0.00 C ATOM 325 OG SER A 22 -6.479 -7.235 -1.273 1.00 0.00 O ATOM 0 H SER A 22 -5.898 -6.714 0.516 1.00 0.00 H new ATOM 0 HA SER A 22 -5.789 -4.228 -0.902 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.064 -5.940 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.653 -5.596 -2.514 1.00 0.00 H new ATOM 0 HG SER A 22 -6.810 -7.849 -1.961 1.00 0.00 H new ATOM 331 N ASP A 23 -8.097 -4.548 1.308 1.00 0.00 N ATOM 332 CA ASP A 23 -9.224 -3.874 1.958 1.00 0.00 C ATOM 333 C ASP A 23 -8.707 -2.845 2.954 1.00 0.00 C ATOM 334 O ASP A 23 -9.429 -1.951 3.394 1.00 0.00 O ATOM 335 CB ASP A 23 -10.121 -4.912 2.655 1.00 0.00 C ATOM 336 CG ASP A 23 -10.594 -4.489 4.038 1.00 0.00 C ATOM 337 OD1 ASP A 23 -9.851 -4.703 5.023 1.00 0.00 O ATOM 338 OD2 ASP A 23 -11.720 -3.960 4.152 1.00 0.00 O ATOM 0 H ASP A 23 -7.703 -5.321 1.844 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.819 -3.355 1.207 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.991 -5.105 2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.574 -5.851 2.740 1.00 0.00 H new ATOM 343 N HIS A 24 -7.423 -2.937 3.229 1.00 0.00 N ATOM 344 CA HIS A 24 -6.845 -2.012 4.199 1.00 0.00 C ATOM 345 C HIS A 24 -6.204 -0.825 3.518 1.00 0.00 C ATOM 346 O HIS A 24 -6.470 0.318 3.874 1.00 0.00 O ATOM 347 CB HIS A 24 -5.854 -2.709 5.125 1.00 0.00 C ATOM 348 CG HIS A 24 -6.368 -2.800 6.527 1.00 0.00 C ATOM 349 ND1 HIS A 24 -7.634 -2.753 6.999 1.00 0.00 N flip ATOM 350 CD2 HIS A 24 -5.560 -2.960 7.629 1.00 0.00 C flip ATOM 351 CE1 HIS A 24 -7.572 -2.893 8.361 1.00 0.00 C flip ATOM 352 NE2 HIS A 24 -6.308 -3.015 8.713 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.777 -3.611 2.818 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.666 -1.642 4.814 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.648 -3.711 4.748 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.909 -2.166 5.120 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.482 -3.030 7.609 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -8.417 -2.902 9.033 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.965 -3.133 9.666 1.00 0.00 H new ATOM 361 N LEU A 25 -5.459 -1.090 2.466 1.00 0.00 N ATOM 362 CA LEU A 25 -4.860 -0.035 1.677 1.00 0.00 C ATOM 363 C LEU A 25 -5.917 0.671 0.834 1.00 0.00 C ATOM 364 O LEU A 25 -5.741 1.827 0.467 1.00 0.00 O ATOM 365 CB LEU A 25 -3.803 -0.642 0.752 1.00 0.00 C ATOM 366 CG LEU A 25 -3.583 0.089 -0.572 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.388 1.015 -0.460 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.398 -0.906 -1.708 1.00 0.00 C ATOM 0 H LEU A 25 -5.253 -2.033 2.136 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.403 0.692 2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.855 -0.678 1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.085 -1.672 0.535 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.465 0.689 -0.795 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.238 1.532 -1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.567 1.746 0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.498 0.433 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.243 -0.367 -2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.531 -1.535 -1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.287 -1.531 -1.793 1.00 0.00 H new ATOM 380 N ALA A 26 -7.087 0.062 0.709 1.00 0.00 N ATOM 381 CA ALA A 26 -8.207 0.718 0.052 1.00 0.00 C ATOM 382 C ALA A 26 -8.789 1.822 0.931 1.00 0.00 C ATOM 383 O ALA A 26 -8.967 2.948 0.477 1.00 0.00 O ATOM 384 CB ALA A 26 -9.284 -0.292 -0.310 1.00 0.00 C ATOM 0 H ALA A 26 -7.285 -0.878 1.051 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.835 1.174 -0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.112 0.219 -0.800 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.869 -1.040 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.644 -0.780 0.596 1.00 0.00 H new ATOM 390 N LEU A 27 -9.027 1.523 2.207 1.00 0.00 N ATOM 391 CA LEU A 27 -9.567 2.527 3.128 1.00 0.00 C ATOM 392 C LEU A 27 -8.495 3.545 3.485 1.00 0.00 C ATOM 393 O LEU A 27 -8.765 4.744 3.567 1.00 0.00 O ATOM 394 CB LEU A 27 -10.155 1.883 4.397 1.00 0.00 C ATOM 395 CG LEU A 27 -9.179 1.098 5.280 1.00 0.00 C ATOM 396 CD1 LEU A 27 -8.677 1.958 6.430 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.850 -0.150 5.823 1.00 0.00 C ATOM 0 H LEU A 27 -8.858 0.608 2.624 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.384 3.040 2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.605 2.670 5.002 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.960 1.212 4.097 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.326 0.807 4.667 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.986 1.379 7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.164 2.833 6.032 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.521 2.279 7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.146 -0.699 6.449 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.719 0.133 6.417 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.168 -0.782 4.994 1.00 0.00 H new ATOM 409 N HIS A 28 -7.263 3.064 3.580 1.00 0.00 N ATOM 410 CA HIS A 28 -6.108 3.918 3.813 1.00 0.00 C ATOM 411 C HIS A 28 -5.990 4.951 2.694 1.00 0.00 C ATOM 412 O HIS A 28 -5.557 6.083 2.911 1.00 0.00 O ATOM 413 CB HIS A 28 -4.847 3.042 3.900 1.00 0.00 C ATOM 414 CG HIS A 28 -3.539 3.771 3.808 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.749 4.052 4.890 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.873 4.248 2.726 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.656 4.682 4.443 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.679 4.832 3.131 1.00 0.00 N ATOM 0 H HIS A 28 -7.037 2.073 3.498 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.224 4.458 4.753 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.871 2.495 4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.886 2.302 3.101 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -2.956 3.823 5.862 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.219 4.183 1.705 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.853 5.026 5.078 1.00 0.00 H new ATOM 426 N ARG A 29 -6.374 4.543 1.496 1.00 0.00 N ATOM 427 CA ARG A 29 -6.283 5.399 0.328 1.00 0.00 C ATOM 428 C ARG A 29 -7.559 6.213 0.128 1.00 0.00 C ATOM 429 O ARG A 29 -7.525 7.305 -0.441 1.00 0.00 O ATOM 430 CB ARG A 29 -5.992 4.544 -0.901 1.00 0.00 C ATOM 431 CG ARG A 29 -4.534 4.113 -0.986 1.00 0.00 C ATOM 432 CD ARG A 29 -4.042 4.099 -2.417 1.00 0.00 C ATOM 433 NE ARG A 29 -3.246 5.286 -2.733 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.966 5.681 -3.973 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.461 5.020 -5.012 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.208 6.753 -4.176 1.00 0.00 N ATOM 0 H ARG A 29 -6.755 3.616 1.308 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.470 6.109 0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.628 3.659 -0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.254 5.104 -1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.918 4.791 -0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.421 3.120 -0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.442 3.205 -2.586 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.895 4.043 -3.093 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.885 5.843 -1.958 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.058 4.207 -4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.245 5.325 -5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.839 7.275 -3.381 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.995 7.054 -5.127 1.00 0.00 H new ATOM 450 N LYS A 30 -8.678 5.696 0.610 1.00 0.00 N ATOM 451 CA LYS A 30 -9.948 6.393 0.490 1.00 0.00 C ATOM 452 C LYS A 30 -9.949 7.652 1.350 1.00 0.00 C ATOM 453 O LYS A 30 -10.338 8.725 0.892 1.00 0.00 O ATOM 454 CB LYS A 30 -11.103 5.476 0.889 1.00 0.00 C ATOM 455 CG LYS A 30 -12.088 5.214 -0.240 1.00 0.00 C ATOM 456 CD LYS A 30 -11.739 3.947 -1.005 1.00 0.00 C ATOM 457 CE LYS A 30 -12.299 3.976 -2.418 1.00 0.00 C ATOM 458 NZ LYS A 30 -11.285 3.564 -3.430 1.00 0.00 N ATOM 0 H LYS A 30 -8.732 4.796 1.088 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.082 6.684 -0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.698 4.525 1.235 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.636 5.921 1.729 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -13.095 5.128 0.168 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.093 6.063 -0.924 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.656 3.831 -1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.133 3.080 -0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.162 3.313 -2.479 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.652 4.981 -2.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.708 3.598 -4.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.472 4.211 -3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.966 2.595 -3.228 1.00 0.00 H new ATOM 472 N ARG A 31 -9.437 7.530 2.568 1.00 0.00 N ATOM 473 CA ARG A 31 -9.333 8.675 3.467 1.00 0.00 C ATOM 474 C ARG A 31 -8.155 9.569 3.082 1.00 0.00 C ATOM 475 O ARG A 31 -8.042 10.699 3.555 1.00 0.00 O ATOM 476 CB ARG A 31 -9.193 8.210 4.921 1.00 0.00 C ATOM 477 CG ARG A 31 -7.922 7.422 5.200 1.00 0.00 C ATOM 478 CD ARG A 31 -7.539 7.484 6.670 1.00 0.00 C ATOM 479 NE ARG A 31 -6.121 7.788 6.852 1.00 0.00 N ATOM 480 CZ ARG A 31 -5.657 8.963 7.275 1.00 0.00 C ATOM 481 NH1 ARG A 31 -6.497 9.908 7.683 1.00 0.00 N ATOM 482 NH2 ARG A 31 -4.351 9.177 7.328 1.00 0.00 N ATOM 0 H ARG A 31 -9.088 6.654 2.956 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.249 9.258 3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.218 9.082 5.574 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.054 7.594 5.179 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.065 6.383 4.904 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.107 7.817 4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.140 8.244 7.170 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.770 6.531 7.146 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.444 7.054 6.642 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.502 9.736 7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.137 10.806 8.006 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.702 8.443 7.045 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.994 10.076 7.652 1.00 0.00 H new ATOM 496 N HIS A 32 -7.315 9.078 2.176 1.00 0.00 N ATOM 497 CA HIS A 32 -6.178 9.847 1.683 1.00 0.00 C ATOM 498 C HIS A 32 -6.654 11.063 0.901 1.00 0.00 C ATOM 499 O HIS A 32 -6.130 12.166 1.058 1.00 0.00 O ATOM 500 CB HIS A 32 -5.310 8.982 0.776 1.00 0.00 C ATOM 501 CG HIS A 32 -3.983 8.621 1.358 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.253 9.436 2.195 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.248 7.496 1.192 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.120 8.789 2.503 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.074 7.606 1.920 1.00 0.00 N ATOM 0 H HIS A 32 -7.401 8.147 1.767 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.595 10.177 2.543 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.852 8.066 0.540 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.150 9.509 -0.165 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.525 10.363 2.521 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.532 6.647 0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.346 9.184 3.144 1.00 0.00 H new