USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=10 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 132:sc= -0.828! USER MOD Set 1.2: A 15 CYS SG : rot 178:sc= -2.32! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -1.43 K(o=-4.3,f=-6.4) USER MOD Set 1.4: A 32 HIS : no HE2:sc= 0.23 K(o=-4.3,f=-6.6) USER MOD Single : A 6 LYS NZ :NH3+ -136:sc= 0.369 (180deg=-1.26!) USER MOD Single : A 9 GLN : amide:sc= 0.978 K(o=0.98,f=-0.059) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.00784 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.154 USER MOD Single : A 24 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-0.46) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.625 (180deg=-1.56!) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.056 -3.890 -1.147 1.00 0.00 N ATOM 62 CA LYS A 6 4.748 -4.525 -1.184 1.00 0.00 C ATOM 63 C LYS A 6 4.052 -4.191 -2.495 1.00 0.00 C ATOM 64 O LYS A 6 4.251 -3.107 -3.044 1.00 0.00 O ATOM 65 CB LYS A 6 3.898 -4.060 0.006 1.00 0.00 C ATOM 66 CG LYS A 6 4.628 -4.120 1.342 1.00 0.00 C ATOM 67 CD LYS A 6 4.165 -5.294 2.191 1.00 0.00 C ATOM 68 CE LYS A 6 3.392 -4.834 3.419 1.00 0.00 C ATOM 69 NZ LYS A 6 4.120 -3.787 4.191 1.00 0.00 N ATOM 0 HA LYS A 6 4.874 -5.605 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.569 -3.036 -0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.002 -4.677 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.701 -4.200 1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.463 -3.191 1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.536 -5.951 1.590 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.030 -5.879 2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.422 -4.444 3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.200 -5.690 4.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.062 -4.001 5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.117 -3.770 3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.689 -2.858 4.008 1.00 0.00 H new ATOM 83 N PRO A 7 3.208 -5.100 -3.006 1.00 0.00 N ATOM 84 CA PRO A 7 2.477 -4.873 -4.248 1.00 0.00 C ATOM 85 C PRO A 7 1.340 -3.884 -4.041 1.00 0.00 C ATOM 86 O PRO A 7 0.990 -3.111 -4.932 1.00 0.00 O ATOM 87 CB PRO A 7 1.938 -6.257 -4.604 1.00 0.00 C ATOM 88 CG PRO A 7 1.820 -6.978 -3.302 1.00 0.00 C ATOM 89 CD PRO A 7 2.868 -6.397 -2.386 1.00 0.00 C ATOM 0 HA PRO A 7 3.101 -4.445 -5.033 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.972 -6.187 -5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.612 -6.779 -5.284 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.824 -6.851 -2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.975 -8.048 -3.437 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.485 -6.267 -1.374 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.741 -7.046 -2.316 1.00 0.00 H new ATOM 97 N PHE A 8 0.820 -3.867 -2.827 1.00 0.00 N ATOM 98 CA PHE A 8 -0.244 -2.955 -2.459 1.00 0.00 C ATOM 99 C PHE A 8 0.358 -1.681 -1.884 1.00 0.00 C ATOM 100 O PHE A 8 0.053 -1.278 -0.764 1.00 0.00 O ATOM 101 CB PHE A 8 -1.173 -3.611 -1.434 1.00 0.00 C ATOM 102 CG PHE A 8 -1.848 -4.879 -1.898 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.544 -5.461 -3.120 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.788 -5.491 -1.093 1.00 0.00 C ATOM 105 CE1 PHE A 8 -2.164 -6.628 -3.525 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.411 -6.658 -1.491 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.100 -7.229 -2.708 1.00 0.00 C ATOM 0 H PHE A 8 1.123 -4.483 -2.072 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.828 -2.708 -3.345 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.598 -3.833 -0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.942 -2.892 -1.151 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.813 -4.996 -3.764 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.040 -5.051 -0.139 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.916 -7.069 -4.479 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.143 -7.124 -0.848 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.586 -8.141 -3.020 1.00 0.00 H new ATOM 117 N GLN A 9 1.306 -1.122 -2.613 1.00 0.00 N ATOM 118 CA GLN A 9 2.027 0.053 -2.163 1.00 0.00 C ATOM 119 C GLN A 9 1.176 1.306 -2.341 1.00 0.00 C ATOM 120 O GLN A 9 0.726 1.610 -3.448 1.00 0.00 O ATOM 121 CB GLN A 9 3.342 0.188 -2.942 1.00 0.00 C ATOM 122 CG GLN A 9 4.037 1.528 -2.759 1.00 0.00 C ATOM 123 CD GLN A 9 5.320 1.422 -1.956 1.00 0.00 C ATOM 124 OE1 GLN A 9 6.313 0.861 -2.418 1.00 0.00 O ATOM 125 NE2 GLN A 9 5.304 1.960 -0.750 1.00 0.00 N ATOM 0 H GLN A 9 1.596 -1.467 -3.528 1.00 0.00 H new ATOM 0 HA GLN A 9 2.252 -0.060 -1.102 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.020 -0.606 -2.630 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.141 0.037 -4.003 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.261 1.952 -3.738 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.358 2.219 -2.260 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.459 2.416 -0.406 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.137 1.920 -0.163 1.00 0.00 H new ATOM 134 N CYS A 10 1.016 2.054 -1.260 1.00 0.00 N ATOM 135 CA CYS A 10 0.327 3.327 -1.308 1.00 0.00 C ATOM 136 C CYS A 10 1.165 4.318 -2.110 1.00 0.00 C ATOM 137 O CYS A 10 2.376 4.427 -1.906 1.00 0.00 O ATOM 138 CB CYS A 10 0.086 3.845 0.116 1.00 0.00 C ATOM 139 SG CYS A 10 0.290 5.649 0.301 1.00 0.00 S ATOM 0 H CYS A 10 1.358 1.796 -0.334 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.641 3.206 -1.794 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.923 3.571 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.774 3.341 0.795 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.725 6.136 0.951 1.00 0.00 H new ATOM 144 N THR A 11 0.546 4.946 -3.092 1.00 0.00 N ATOM 145 CA THR A 11 1.262 5.824 -3.999 1.00 0.00 C ATOM 146 C THR A 11 1.278 7.270 -3.501 1.00 0.00 C ATOM 147 O THR A 11 1.444 8.201 -4.287 1.00 0.00 O ATOM 148 CB THR A 11 0.637 5.769 -5.404 1.00 0.00 C ATOM 149 OG1 THR A 11 -0.204 4.610 -5.512 1.00 0.00 O ATOM 150 CG2 THR A 11 1.714 5.725 -6.478 1.00 0.00 C ATOM 0 H THR A 11 -0.453 4.864 -3.282 1.00 0.00 H new ATOM 0 HA THR A 11 2.292 5.471 -4.042 1.00 0.00 H new ATOM 0 HB THR A 11 0.042 6.670 -5.553 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.603 4.577 -6.407 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.246 5.687 -7.462 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.336 6.618 -6.407 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.333 4.839 -6.336 1.00 0.00 H new ATOM 158 N TRP A 12 1.192 7.460 -2.191 1.00 0.00 N ATOM 159 CA TRP A 12 1.299 8.798 -1.627 1.00 0.00 C ATOM 160 C TRP A 12 2.754 9.091 -1.274 1.00 0.00 C ATOM 161 O TRP A 12 3.405 8.288 -0.608 1.00 0.00 O ATOM 162 CB TRP A 12 0.406 8.938 -0.396 1.00 0.00 C ATOM 163 CG TRP A 12 -0.516 10.115 -0.460 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.376 11.295 0.208 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.725 10.223 -1.219 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.418 12.134 -0.093 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.260 11.500 -0.967 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.406 9.367 -2.091 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.445 11.941 -1.553 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.584 9.804 -2.671 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.091 11.084 -2.401 1.00 0.00 C ATOM 0 H TRP A 12 1.050 6.716 -1.508 1.00 0.00 H new ATOM 0 HA TRP A 12 0.962 9.523 -2.368 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.185 8.029 -0.280 1.00 0.00 H new ATOM 0 HB3 TRP A 12 1.034 9.026 0.491 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.437 11.534 0.877 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.545 13.077 0.274 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.019 8.382 -2.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.839 12.925 -1.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.121 9.150 -3.342 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.010 11.399 -2.872 1.00 0.00 H new ATOM 182 N PRO A 13 3.324 10.158 -1.851 1.00 0.00 N ATOM 183 CA PRO A 13 4.757 10.464 -1.729 1.00 0.00 C ATOM 184 C PRO A 13 5.189 10.778 -0.299 1.00 0.00 C ATOM 185 O PRO A 13 6.200 10.262 0.179 1.00 0.00 O ATOM 186 CB PRO A 13 4.940 11.694 -2.624 1.00 0.00 C ATOM 187 CG PRO A 13 3.802 11.637 -3.579 1.00 0.00 C ATOM 188 CD PRO A 13 2.656 11.059 -2.805 1.00 0.00 C ATOM 0 HA PRO A 13 5.368 9.609 -2.017 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.922 12.615 -2.041 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.897 11.666 -3.146 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.558 12.629 -3.958 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.045 11.017 -4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.082 11.833 -2.296 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.963 10.521 -3.451 1.00 0.00 H new ATOM 196 N ASP A 14 4.455 11.656 0.366 1.00 0.00 N ATOM 197 CA ASP A 14 4.806 12.063 1.722 1.00 0.00 C ATOM 198 C ASP A 14 4.427 10.978 2.730 1.00 0.00 C ATOM 199 O ASP A 14 4.942 10.940 3.849 1.00 0.00 O ATOM 200 CB ASP A 14 4.139 13.404 2.062 1.00 0.00 C ATOM 201 CG ASP A 14 3.222 13.347 3.270 1.00 0.00 C ATOM 202 OD1 ASP A 14 2.042 12.966 3.107 1.00 0.00 O ATOM 203 OD2 ASP A 14 3.668 13.717 4.376 1.00 0.00 O ATOM 0 H ASP A 14 3.616 12.100 -0.007 1.00 0.00 H new ATOM 0 HA ASP A 14 5.886 12.198 1.779 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.914 14.149 2.242 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.566 13.742 1.199 1.00 0.00 H new ATOM 208 N CYS A 15 3.570 10.065 2.300 1.00 0.00 N ATOM 209 CA CYS A 15 3.141 8.962 3.135 1.00 0.00 C ATOM 210 C CYS A 15 4.091 7.766 2.986 1.00 0.00 C ATOM 211 O CYS A 15 4.728 7.355 3.959 1.00 0.00 O ATOM 212 CB CYS A 15 1.704 8.598 2.764 1.00 0.00 C ATOM 213 SG CYS A 15 0.971 7.213 3.683 1.00 0.00 S ATOM 0 H CYS A 15 3.156 10.070 1.368 1.00 0.00 H new ATOM 0 HA CYS A 15 3.170 9.255 4.184 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.078 9.478 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.674 8.359 1.701 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.259 7.041 3.300 1.00 0.00 H new ATOM 218 N ASP A 16 4.213 7.255 1.760 1.00 0.00 N ATOM 219 CA ASP A 16 5.133 6.153 1.442 1.00 0.00 C ATOM 220 C ASP A 16 4.757 4.886 2.198 1.00 0.00 C ATOM 221 O ASP A 16 5.575 4.296 2.904 1.00 0.00 O ATOM 222 CB ASP A 16 6.584 6.540 1.746 1.00 0.00 C ATOM 223 CG ASP A 16 7.596 5.711 0.970 1.00 0.00 C ATOM 224 OD1 ASP A 16 7.844 6.022 -0.216 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.164 4.754 1.542 1.00 0.00 O ATOM 0 H ASP A 16 3.679 7.590 0.958 1.00 0.00 H new ATOM 0 HA ASP A 16 5.046 5.954 0.374 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.730 7.594 1.511 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.769 6.423 2.814 1.00 0.00 H new ATOM 230 N ARG A 17 3.506 4.485 2.069 1.00 0.00 N ATOM 231 CA ARG A 17 3.013 3.304 2.758 1.00 0.00 C ATOM 232 C ARG A 17 2.958 2.117 1.809 1.00 0.00 C ATOM 233 O ARG A 17 2.959 2.287 0.593 1.00 0.00 O ATOM 234 CB ARG A 17 1.634 3.586 3.350 1.00 0.00 C ATOM 235 CG ARG A 17 1.661 3.844 4.843 1.00 0.00 C ATOM 236 CD ARG A 17 2.739 4.846 5.212 1.00 0.00 C ATOM 237 NE ARG A 17 3.317 4.556 6.520 1.00 0.00 N ATOM 238 CZ ARG A 17 4.173 5.355 7.154 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.640 6.445 6.557 1.00 0.00 N ATOM 240 NH2 ARG A 17 4.586 5.043 8.375 1.00 0.00 N ATOM 0 H ARG A 17 2.811 4.960 1.493 1.00 0.00 H new ATOM 0 HA ARG A 17 3.698 3.057 3.569 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.201 4.451 2.847 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.979 2.738 3.147 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.689 4.217 5.167 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.836 2.907 5.373 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.524 4.832 4.456 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.317 5.851 5.215 1.00 0.00 H new ATOM 0 HE ARG A 17 3.048 3.685 6.978 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.343 6.674 5.608 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.296 7.054 7.047 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.248 4.193 8.826 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.242 5.653 8.863 1.00 0.00 H new ATOM 254 N SER A 18 2.975 0.918 2.358 1.00 0.00 N ATOM 255 CA SER A 18 2.961 -0.288 1.550 1.00 0.00 C ATOM 256 C SER A 18 2.193 -1.384 2.278 1.00 0.00 C ATOM 257 O SER A 18 2.346 -1.548 3.490 1.00 0.00 O ATOM 258 CB SER A 18 4.395 -0.726 1.258 1.00 0.00 C ATOM 259 OG SER A 18 5.285 -0.256 2.259 1.00 0.00 O ATOM 0 H SER A 18 2.999 0.752 3.364 1.00 0.00 H new ATOM 0 HA SER A 18 2.461 -0.091 0.602 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.443 -1.814 1.205 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.704 -0.346 0.284 1.00 0.00 H new ATOM 0 HG SER A 18 6.196 -0.551 2.051 1.00 0.00 H new ATOM 265 N PHE A 19 1.238 -1.999 1.595 1.00 0.00 N ATOM 266 CA PHE A 19 0.311 -2.905 2.260 1.00 0.00 C ATOM 267 C PHE A 19 0.362 -4.318 1.709 1.00 0.00 C ATOM 268 O PHE A 19 0.838 -4.563 0.602 1.00 0.00 O ATOM 269 CB PHE A 19 -1.113 -2.388 2.107 1.00 0.00 C ATOM 270 CG PHE A 19 -1.413 -1.196 2.957 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.040 0.073 2.546 1.00 0.00 C ATOM 272 CD2 PHE A 19 -2.062 -1.345 4.164 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.304 1.173 3.332 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.334 -0.250 4.956 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.950 1.011 4.541 1.00 0.00 C ATOM 0 H PHE A 19 1.085 -1.890 0.592 1.00 0.00 H new ATOM 0 HA PHE A 19 0.613 -2.939 3.307 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.287 -2.131 1.062 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.810 -3.188 2.359 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.537 0.201 1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.360 -2.330 4.492 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.007 2.158 3.004 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.846 -0.377 5.898 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.155 1.870 5.163 1.00 0.00 H new ATOM 285 N SER A 20 -0.247 -5.214 2.463 1.00 0.00 N ATOM 286 CA SER A 20 -0.455 -6.585 2.040 1.00 0.00 C ATOM 287 C SER A 20 -1.956 -6.872 2.015 1.00 0.00 C ATOM 288 O SER A 20 -2.414 -7.876 1.462 1.00 0.00 O ATOM 289 CB SER A 20 0.252 -7.531 3.008 1.00 0.00 C ATOM 290 OG SER A 20 0.588 -6.856 4.210 1.00 0.00 O ATOM 0 H SER A 20 -0.614 -5.009 3.392 1.00 0.00 H new ATOM 0 HA SER A 20 -0.043 -6.737 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.393 -8.381 3.230 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.154 -7.928 2.543 1.00 0.00 H new ATOM 0 HG SER A 20 1.039 -7.477 4.819 1.00 0.00 H new ATOM 296 N ARG A 21 -2.708 -5.976 2.652 1.00 0.00 N ATOM 297 CA ARG A 21 -4.158 -6.087 2.746 1.00 0.00 C ATOM 298 C ARG A 21 -4.837 -5.143 1.759 1.00 0.00 C ATOM 299 O ARG A 21 -4.686 -3.920 1.852 1.00 0.00 O ATOM 300 CB ARG A 21 -4.633 -5.770 4.171 1.00 0.00 C ATOM 301 CG ARG A 21 -4.012 -6.645 5.254 1.00 0.00 C ATOM 302 CD ARG A 21 -2.621 -6.166 5.650 1.00 0.00 C ATOM 303 NE ARG A 21 -2.646 -5.218 6.765 1.00 0.00 N ATOM 304 CZ ARG A 21 -2.380 -5.554 8.028 1.00 0.00 C ATOM 305 NH1 ARG A 21 -2.147 -6.820 8.349 1.00 0.00 N ATOM 306 NH2 ARG A 21 -2.360 -4.625 8.976 1.00 0.00 N ATOM 0 H ARG A 21 -2.326 -5.153 3.117 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.432 -7.113 2.500 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.408 -4.726 4.392 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.717 -5.878 4.212 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.658 -6.647 6.132 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.953 -7.674 4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.009 -7.026 5.923 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.144 -5.696 4.790 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.880 -4.246 6.565 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.171 -7.542 7.628 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.944 -7.072 9.316 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.548 -3.651 8.739 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.156 -4.885 9.941 1.00 0.00 H new ATOM 320 N SER A 22 -5.607 -5.704 0.844 1.00 0.00 N ATOM 321 CA SER A 22 -6.309 -4.925 -0.166 1.00 0.00 C ATOM 322 C SER A 22 -7.482 -4.162 0.440 1.00 0.00 C ATOM 323 O SER A 22 -7.865 -3.102 -0.043 1.00 0.00 O ATOM 324 CB SER A 22 -6.812 -5.864 -1.255 1.00 0.00 C ATOM 325 OG SER A 22 -6.580 -7.214 -0.884 1.00 0.00 O ATOM 0 H SER A 22 -5.765 -6.710 0.778 1.00 0.00 H new ATOM 0 HA SER A 22 -5.617 -4.196 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.877 -5.703 -1.421 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.306 -5.646 -2.196 1.00 0.00 H new ATOM 0 HG SER A 22 -6.909 -7.808 -1.590 1.00 0.00 H new ATOM 331 N ASP A 23 -8.010 -4.690 1.530 1.00 0.00 N ATOM 332 CA ASP A 23 -9.141 -4.088 2.216 1.00 0.00 C ATOM 333 C ASP A 23 -8.658 -3.062 3.223 1.00 0.00 C ATOM 334 O ASP A 23 -9.433 -2.297 3.781 1.00 0.00 O ATOM 335 CB ASP A 23 -9.953 -5.173 2.921 1.00 0.00 C ATOM 336 CG ASP A 23 -9.148 -5.921 3.966 1.00 0.00 C ATOM 337 OD1 ASP A 23 -8.022 -6.367 3.655 1.00 0.00 O ATOM 338 OD2 ASP A 23 -9.640 -6.080 5.101 1.00 0.00 O ATOM 0 H ASP A 23 -7.668 -5.547 1.965 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.774 -3.586 1.484 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.823 -4.719 3.395 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.326 -5.881 2.181 1.00 0.00 H new ATOM 343 N HIS A 24 -7.357 -3.025 3.397 1.00 0.00 N ATOM 344 CA HIS A 24 -6.812 -2.041 4.318 1.00 0.00 C ATOM 345 C HIS A 24 -6.225 -0.861 3.574 1.00 0.00 C ATOM 346 O HIS A 24 -6.501 0.289 3.901 1.00 0.00 O ATOM 347 CB HIS A 24 -5.802 -2.658 5.278 1.00 0.00 C ATOM 348 CG HIS A 24 -6.333 -2.712 6.675 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.549 -2.903 7.790 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.600 -2.587 7.124 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.315 -2.895 8.867 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.564 -2.704 8.490 1.00 0.00 N ATOM 0 H HIS A 24 -6.678 -3.633 2.939 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.639 -1.671 4.924 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.550 -3.665 4.945 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.880 -2.077 5.261 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.480 -2.425 6.519 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.975 -3.023 9.884 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.371 -2.652 9.112 1.00 0.00 H new ATOM 361 N LEU A 25 -5.505 -1.148 2.513 1.00 0.00 N ATOM 362 CA LEU A 25 -4.940 -0.107 1.682 1.00 0.00 C ATOM 363 C LEU A 25 -6.015 0.579 0.845 1.00 0.00 C ATOM 364 O LEU A 25 -5.885 1.754 0.538 1.00 0.00 O ATOM 365 CB LEU A 25 -3.898 -0.727 0.748 1.00 0.00 C ATOM 366 CG LEU A 25 -3.725 -0.036 -0.602 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.553 0.926 -0.551 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.534 -1.066 -1.706 1.00 0.00 C ATOM 0 H LEU A 25 -5.296 -2.097 2.204 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.481 0.640 2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.935 -0.731 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.169 -1.768 0.571 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.627 0.534 -0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.439 1.413 -1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.734 1.680 0.215 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.642 0.377 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.412 -0.556 -2.662 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.646 -1.663 -1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.407 -1.717 -1.751 1.00 0.00 H new ATOM 380 N ALA A 26 -7.146 -0.080 0.638 1.00 0.00 N ATOM 381 CA ALA A 26 -8.262 0.562 -0.047 1.00 0.00 C ATOM 382 C ALA A 26 -8.838 1.703 0.786 1.00 0.00 C ATOM 383 O ALA A 26 -9.004 2.814 0.286 1.00 0.00 O ATOM 384 CB ALA A 26 -9.349 -0.447 -0.375 1.00 0.00 C ATOM 0 H ALA A 26 -7.316 -1.043 0.928 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.880 0.978 -0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.170 0.056 -0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.941 -1.224 -1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.717 -0.898 0.547 1.00 0.00 H new ATOM 390 N LEU A 27 -9.080 1.453 2.072 1.00 0.00 N ATOM 391 CA LEU A 27 -9.610 2.494 2.948 1.00 0.00 C ATOM 392 C LEU A 27 -8.528 3.520 3.266 1.00 0.00 C ATOM 393 O LEU A 27 -8.803 4.720 3.352 1.00 0.00 O ATOM 394 CB LEU A 27 -10.205 1.906 4.240 1.00 0.00 C ATOM 395 CG LEU A 27 -9.312 0.947 5.040 1.00 0.00 C ATOM 396 CD1 LEU A 27 -8.475 1.708 6.059 1.00 0.00 C ATOM 397 CD2 LEU A 27 -10.166 -0.100 5.741 1.00 0.00 C ATOM 0 H LEU A 27 -8.920 0.553 2.524 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.421 2.993 2.418 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.485 2.733 4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.124 1.379 3.982 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.636 0.449 4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.851 1.007 6.613 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.841 2.429 5.543 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.133 2.233 6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.523 -0.775 6.306 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.861 0.393 6.421 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.727 -0.669 4.999 1.00 0.00 H new ATOM 409 N HIS A 28 -7.290 3.048 3.345 1.00 0.00 N ATOM 410 CA HIS A 28 -6.136 3.913 3.563 1.00 0.00 C ATOM 411 C HIS A 28 -6.007 4.903 2.410 1.00 0.00 C ATOM 412 O HIS A 28 -5.567 6.037 2.588 1.00 0.00 O ATOM 413 CB HIS A 28 -4.870 3.052 3.691 1.00 0.00 C ATOM 414 CG HIS A 28 -3.577 3.814 3.704 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.878 4.114 4.843 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.844 4.309 2.676 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.771 4.772 4.479 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.698 4.922 3.170 1.00 0.00 N ATOM 0 H HIS A 28 -7.057 2.058 3.260 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.268 4.479 4.485 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.938 2.468 4.609 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.847 2.343 2.863 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.152 3.878 5.797 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.110 4.238 1.632 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.027 5.136 5.173 1.00 0.00 H new ATOM 426 N ARG A 29 -6.394 4.455 1.229 1.00 0.00 N ATOM 427 CA ARG A 29 -6.296 5.268 0.030 1.00 0.00 C ATOM 428 C ARG A 29 -7.532 6.140 -0.148 1.00 0.00 C ATOM 429 O ARG A 29 -7.434 7.281 -0.598 1.00 0.00 O ATOM 430 CB ARG A 29 -6.086 4.360 -1.177 1.00 0.00 C ATOM 431 CG ARG A 29 -4.694 3.754 -1.213 1.00 0.00 C ATOM 432 CD ARG A 29 -4.102 3.797 -2.602 1.00 0.00 C ATOM 433 NE ARG A 29 -3.409 5.056 -2.861 1.00 0.00 N ATOM 434 CZ ARG A 29 -3.033 5.446 -4.075 1.00 0.00 C ATOM 435 NH1 ARG A 29 -3.227 4.653 -5.116 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.448 6.623 -4.250 1.00 0.00 N ATOM 0 H ARG A 29 -6.782 3.525 1.074 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.442 5.939 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.827 3.560 -1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.254 4.930 -2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.044 4.293 -0.524 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.738 2.721 -0.868 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.406 2.968 -2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.894 3.661 -3.338 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.203 5.667 -2.071 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.666 3.741 -4.988 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.938 4.954 -6.047 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.284 7.235 -3.451 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.162 6.916 -5.184 1.00 0.00 H new ATOM 450 N LYS A 30 -8.681 5.628 0.273 1.00 0.00 N ATOM 451 CA LYS A 30 -9.924 6.386 0.215 1.00 0.00 C ATOM 452 C LYS A 30 -9.858 7.598 1.143 1.00 0.00 C ATOM 453 O LYS A 30 -10.298 8.688 0.788 1.00 0.00 O ATOM 454 CB LYS A 30 -11.107 5.500 0.601 1.00 0.00 C ATOM 455 CG LYS A 30 -11.868 4.943 -0.589 1.00 0.00 C ATOM 456 CD LYS A 30 -12.066 3.441 -0.465 1.00 0.00 C ATOM 457 CE LYS A 30 -13.374 3.094 0.238 1.00 0.00 C ATOM 458 NZ LYS A 30 -14.460 4.061 -0.084 1.00 0.00 N ATOM 0 H LYS A 30 -8.778 4.689 0.659 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.063 6.735 -0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -10.745 4.671 1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.793 6.076 1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.838 5.435 -0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.325 5.166 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.057 2.991 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.232 3.010 0.088 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -13.685 2.091 -0.053 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.212 3.078 1.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.380 3.646 0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.316 4.937 0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -14.443 4.276 -1.101 1.00 0.00 H new ATOM 472 N ARG A 31 -9.279 7.404 2.322 1.00 0.00 N ATOM 473 CA ARG A 31 -9.147 8.483 3.297 1.00 0.00 C ATOM 474 C ARG A 31 -8.058 9.469 2.878 1.00 0.00 C ATOM 475 O ARG A 31 -8.053 10.620 3.308 1.00 0.00 O ATOM 476 CB ARG A 31 -8.851 7.917 4.692 1.00 0.00 C ATOM 477 CG ARG A 31 -7.475 7.285 4.825 1.00 0.00 C ATOM 478 CD ARG A 31 -6.810 7.666 6.137 1.00 0.00 C ATOM 479 NE ARG A 31 -5.585 8.440 5.927 1.00 0.00 N ATOM 480 CZ ARG A 31 -5.538 9.772 5.909 1.00 0.00 C ATOM 481 NH1 ARG A 31 -6.632 10.487 6.147 1.00 0.00 N ATOM 482 NH2 ARG A 31 -4.384 10.388 5.675 1.00 0.00 N ATOM 0 H ARG A 31 -8.893 6.510 2.627 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.095 9.020 3.335 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.943 8.719 5.425 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.607 7.171 4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.564 6.200 4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.847 7.601 3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.507 8.247 6.741 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.576 6.763 6.700 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.714 7.928 5.786 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.515 10.017 6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.589 11.506 6.132 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.539 9.842 5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.344 11.407 5.660 1.00 0.00 H new ATOM 496 N HIS A 32 -7.191 9.030 1.971 1.00 0.00 N ATOM 497 CA HIS A 32 -6.136 9.879 1.442 1.00 0.00 C ATOM 498 C HIS A 32 -6.729 10.992 0.595 1.00 0.00 C ATOM 499 O HIS A 32 -6.365 12.160 0.725 1.00 0.00 O ATOM 500 CB HIS A 32 -5.186 9.052 0.584 1.00 0.00 C ATOM 501 CG HIS A 32 -3.898 8.696 1.255 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.206 9.529 2.104 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.166 7.562 1.163 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.092 8.887 2.489 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.029 7.688 1.944 1.00 0.00 N ATOM 0 H HIS A 32 -7.201 8.085 1.587 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.591 10.315 2.279 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.692 8.134 0.285 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.965 9.606 -0.329 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.489 10.466 2.390 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.427 6.695 0.574 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.348 9.297 3.155 1.00 0.00 H new