USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=7 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 -144:sc= -1.12! USER MOD Set 1.2: A 15 CYS SG : rot 140:sc= -3.57! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.0375 K(o=-6,f=-7.8) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -1.31! K(o=-6!,f=-7.5) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0.85 K(o=0.85,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0184 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.131 USER MOD Single : A 24 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-1.9) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N LYS A 6 6.263 -4.046 -1.083 1.00 0.00 N ATOM 62 CA LYS A 6 4.930 -4.618 -1.053 1.00 0.00 C ATOM 63 C LYS A 6 4.203 -4.267 -2.341 1.00 0.00 C ATOM 64 O LYS A 6 4.418 -3.194 -2.907 1.00 0.00 O ATOM 65 CB LYS A 6 4.164 -4.096 0.165 1.00 0.00 C ATOM 66 CG LYS A 6 5.014 -4.060 1.425 1.00 0.00 C ATOM 67 CD LYS A 6 4.371 -4.833 2.560 1.00 0.00 C ATOM 68 CE LYS A 6 5.417 -5.348 3.537 1.00 0.00 C ATOM 69 NZ LYS A 6 5.631 -4.414 4.674 1.00 0.00 N ATOM 0 HA LYS A 6 4.997 -5.703 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.794 -3.093 -0.047 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.292 -4.727 0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.998 -4.478 1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.167 -3.025 1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.664 -4.191 3.085 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.803 -5.671 2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.106 -6.320 3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.360 -5.500 3.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.351 -4.805 5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.953 -3.494 4.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.738 -4.289 5.193 1.00 0.00 H new ATOM 83 N PRO A 7 3.365 -5.182 -2.845 1.00 0.00 N ATOM 84 CA PRO A 7 2.638 -4.968 -4.093 1.00 0.00 C ATOM 85 C PRO A 7 1.489 -3.995 -3.896 1.00 0.00 C ATOM 86 O PRO A 7 1.186 -3.174 -4.762 1.00 0.00 O ATOM 87 CB PRO A 7 2.124 -6.365 -4.447 1.00 0.00 C ATOM 88 CG PRO A 7 2.014 -7.083 -3.144 1.00 0.00 C ATOM 89 CD PRO A 7 3.054 -6.489 -2.233 1.00 0.00 C ATOM 0 HA PRO A 7 3.257 -4.532 -4.877 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.159 -6.313 -4.951 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.809 -6.877 -5.122 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.016 -6.966 -2.721 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.181 -8.152 -3.276 1.00 0.00 H new ATOM 0 HD2 PRO A 7 2.675 -6.374 -1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.939 -7.122 -2.173 1.00 0.00 H new ATOM 97 N PHE A 8 0.923 -4.025 -2.700 1.00 0.00 N ATOM 98 CA PHE A 8 -0.148 -3.121 -2.333 1.00 0.00 C ATOM 99 C PHE A 8 0.443 -1.886 -1.672 1.00 0.00 C ATOM 100 O PHE A 8 0.032 -1.482 -0.586 1.00 0.00 O ATOM 101 CB PHE A 8 -1.130 -3.814 -1.384 1.00 0.00 C ATOM 102 CG PHE A 8 -1.847 -5.009 -1.963 1.00 0.00 C ATOM 103 CD1 PHE A 8 -1.426 -5.611 -3.137 1.00 0.00 C ATOM 104 CD2 PHE A 8 -2.939 -5.538 -1.305 1.00 0.00 C ATOM 105 CE1 PHE A 8 -2.080 -6.716 -3.643 1.00 0.00 C ATOM 106 CE2 PHE A 8 -3.603 -6.641 -1.804 1.00 0.00 C ATOM 107 CZ PHE A 8 -3.173 -7.234 -2.975 1.00 0.00 C ATOM 0 H PHE A 8 1.194 -4.675 -1.962 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.693 -2.825 -3.230 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.587 -4.132 -0.494 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.874 -3.086 -1.061 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.573 -5.210 -3.664 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.279 -5.083 -0.387 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.738 -7.175 -4.559 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.458 -7.040 -1.279 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.689 -8.098 -3.367 1.00 0.00 H new ATOM 117 N GLN A 9 1.464 -1.338 -2.305 1.00 0.00 N ATOM 118 CA GLN A 9 2.159 -0.177 -1.787 1.00 0.00 C ATOM 119 C GLN A 9 1.341 1.080 -2.046 1.00 0.00 C ATOM 120 O GLN A 9 0.862 1.299 -3.160 1.00 0.00 O ATOM 121 CB GLN A 9 3.537 -0.073 -2.447 1.00 0.00 C ATOM 122 CG GLN A 9 4.254 1.243 -2.196 1.00 0.00 C ATOM 123 CD GLN A 9 4.732 1.892 -3.477 1.00 0.00 C ATOM 124 OE1 GLN A 9 5.526 1.317 -4.224 1.00 0.00 O ATOM 125 NE2 GLN A 9 4.252 3.092 -3.745 1.00 0.00 N ATOM 0 H GLN A 9 1.833 -1.685 -3.190 1.00 0.00 H new ATOM 0 HA GLN A 9 2.291 -0.281 -0.710 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.163 -0.889 -2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.423 -0.212 -3.522 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.583 1.926 -1.674 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.107 1.070 -1.539 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.596 3.535 -3.101 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.537 3.577 -4.596 1.00 0.00 H new ATOM 134 N CYS A 10 1.219 1.920 -1.034 1.00 0.00 N ATOM 135 CA CYS A 10 0.526 3.181 -1.189 1.00 0.00 C ATOM 136 C CYS A 10 1.406 4.144 -1.970 1.00 0.00 C ATOM 137 O CYS A 10 2.603 4.264 -1.704 1.00 0.00 O ATOM 138 CB CYS A 10 0.151 3.781 0.168 1.00 0.00 C ATOM 139 SG CYS A 10 -0.303 5.540 0.085 1.00 0.00 S ATOM 0 H CYS A 10 1.591 1.750 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.400 3.005 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.683 3.218 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.991 3.663 0.853 1.00 0.00 H new ATOM 0 HG CYS A 10 0.113 6.146 1.157 1.00 0.00 H new ATOM 144 N THR A 11 0.843 4.729 -3.009 1.00 0.00 N ATOM 145 CA THR A 11 1.606 5.573 -3.909 1.00 0.00 C ATOM 146 C THR A 11 1.575 7.040 -3.482 1.00 0.00 C ATOM 147 O THR A 11 2.046 7.910 -4.215 1.00 0.00 O ATOM 148 CB THR A 11 1.067 5.449 -5.343 1.00 0.00 C ATOM 149 OG1 THR A 11 0.285 4.250 -5.459 1.00 0.00 O ATOM 150 CG2 THR A 11 2.200 5.422 -6.359 1.00 0.00 C ATOM 0 H THR A 11 -0.143 4.635 -3.252 1.00 0.00 H new ATOM 0 HA THR A 11 2.640 5.230 -3.871 1.00 0.00 H new ATOM 0 HB THR A 11 0.446 6.320 -5.551 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.060 4.172 -6.373 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.786 5.334 -7.363 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.778 6.343 -6.284 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.849 4.570 -6.158 1.00 0.00 H new ATOM 158 N TRP A 12 1.092 7.313 -2.273 1.00 0.00 N ATOM 159 CA TRP A 12 1.068 8.683 -1.777 1.00 0.00 C ATOM 160 C TRP A 12 2.487 9.167 -1.479 1.00 0.00 C ATOM 161 O TRP A 12 3.266 8.459 -0.846 1.00 0.00 O ATOM 162 CB TRP A 12 0.185 8.793 -0.535 1.00 0.00 C ATOM 163 CG TRP A 12 -0.624 10.048 -0.503 1.00 0.00 C ATOM 164 CD1 TRP A 12 -0.352 11.171 0.212 1.00 0.00 C ATOM 165 CD2 TRP A 12 -1.834 10.309 -1.216 1.00 0.00 C ATOM 166 NE1 TRP A 12 -1.314 12.122 -0.016 1.00 0.00 N ATOM 167 CE2 TRP A 12 -2.241 11.615 -0.887 1.00 0.00 C ATOM 168 CE3 TRP A 12 -2.614 9.562 -2.098 1.00 0.00 C ATOM 169 CZ2 TRP A 12 -3.392 12.190 -1.418 1.00 0.00 C ATOM 170 CZ3 TRP A 12 -3.755 10.129 -2.624 1.00 0.00 C ATOM 171 CH2 TRP A 12 -4.138 11.433 -2.281 1.00 0.00 C ATOM 0 H TRP A 12 0.718 6.616 -1.629 1.00 0.00 H new ATOM 0 HA TRP A 12 0.643 9.322 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.485 7.934 -0.495 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.813 8.749 0.355 1.00 0.00 H new ATOM 0 HD1 TRP A 12 0.499 11.297 0.865 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.335 13.055 0.396 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.329 8.555 -2.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.686 13.196 -1.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.363 9.560 -3.311 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.040 11.849 -2.706 1.00 0.00 H new ATOM 182 N PRO A 13 2.876 10.318 -2.052 1.00 0.00 N ATOM 183 CA PRO A 13 4.254 10.829 -1.978 1.00 0.00 C ATOM 184 C PRO A 13 4.749 11.058 -0.552 1.00 0.00 C ATOM 185 O PRO A 13 5.812 10.562 -0.171 1.00 0.00 O ATOM 186 CB PRO A 13 4.184 12.158 -2.730 1.00 0.00 C ATOM 187 CG PRO A 13 3.033 12.011 -3.658 1.00 0.00 C ATOM 188 CD PRO A 13 2.038 11.139 -2.948 1.00 0.00 C ATOM 0 HA PRO A 13 4.958 10.110 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.035 12.992 -2.045 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.108 12.353 -3.274 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.599 12.982 -3.899 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.346 11.559 -4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.313 11.731 -2.389 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.474 10.522 -3.647 1.00 0.00 H new ATOM 196 N ASP A 14 4.021 11.870 0.205 1.00 0.00 N ATOM 197 CA ASP A 14 4.430 12.224 1.567 1.00 0.00 C ATOM 198 C ASP A 14 4.090 11.108 2.549 1.00 0.00 C ATOM 199 O ASP A 14 4.447 11.164 3.725 1.00 0.00 O ATOM 200 CB ASP A 14 3.767 13.537 2.007 1.00 0.00 C ATOM 201 CG ASP A 14 2.450 13.332 2.732 1.00 0.00 C ATOM 202 OD1 ASP A 14 1.442 13.002 2.068 1.00 0.00 O ATOM 203 OD2 ASP A 14 2.409 13.507 3.967 1.00 0.00 O ATOM 0 H ASP A 14 3.145 12.297 -0.097 1.00 0.00 H new ATOM 0 HA ASP A 14 5.511 12.361 1.566 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.451 14.081 2.658 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.597 14.162 1.130 1.00 0.00 H new ATOM 208 N CYS A 15 3.420 10.086 2.053 1.00 0.00 N ATOM 209 CA CYS A 15 3.044 8.954 2.869 1.00 0.00 C ATOM 210 C CYS A 15 4.010 7.795 2.642 1.00 0.00 C ATOM 211 O CYS A 15 4.878 7.528 3.479 1.00 0.00 O ATOM 212 CB CYS A 15 1.610 8.556 2.530 1.00 0.00 C ATOM 213 SG CYS A 15 1.037 7.029 3.320 1.00 0.00 S ATOM 0 H CYS A 15 3.124 10.019 1.079 1.00 0.00 H new ATOM 0 HA CYS A 15 3.096 9.221 3.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.944 9.369 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.525 8.443 1.449 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.195 7.177 3.707 1.00 0.00 H new ATOM 218 N ASP A 16 3.878 7.152 1.485 1.00 0.00 N ATOM 219 CA ASP A 16 4.731 6.037 1.091 1.00 0.00 C ATOM 220 C ASP A 16 4.512 4.841 2.005 1.00 0.00 C ATOM 221 O ASP A 16 5.447 4.310 2.608 1.00 0.00 O ATOM 222 CB ASP A 16 6.202 6.440 1.071 1.00 0.00 C ATOM 223 CG ASP A 16 7.059 5.482 0.263 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.503 4.583 -0.405 1.00 0.00 O ATOM 225 OD2 ASP A 16 8.299 5.627 0.290 1.00 0.00 O ATOM 0 H ASP A 16 3.171 7.392 0.790 1.00 0.00 H new ATOM 0 HA ASP A 16 4.453 5.750 0.077 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.294 7.443 0.655 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.577 6.483 2.094 1.00 0.00 H new ATOM 230 N ARG A 17 3.270 4.395 2.062 1.00 0.00 N ATOM 231 CA ARG A 17 2.919 3.229 2.846 1.00 0.00 C ATOM 232 C ARG A 17 2.981 1.993 1.973 1.00 0.00 C ATOM 233 O ARG A 17 3.223 2.087 0.771 1.00 0.00 O ATOM 234 CB ARG A 17 1.523 3.392 3.451 1.00 0.00 C ATOM 235 CG ARG A 17 1.547 3.634 4.951 1.00 0.00 C ATOM 236 CD ARG A 17 2.329 4.890 5.276 1.00 0.00 C ATOM 237 NE ARG A 17 3.638 4.597 5.852 1.00 0.00 N ATOM 238 CZ ARG A 17 4.446 5.517 6.376 1.00 0.00 C ATOM 239 NH1 ARG A 17 4.075 6.793 6.416 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.634 5.163 6.849 1.00 0.00 N ATOM 0 H ARG A 17 2.486 4.826 1.572 1.00 0.00 H new ATOM 0 HA ARG A 17 3.631 3.121 3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.017 4.225 2.963 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.937 2.497 3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.528 3.726 5.326 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.996 2.779 5.456 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.458 5.479 4.368 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.756 5.501 5.974 1.00 0.00 H new ATOM 0 HE ARG A 17 3.954 3.627 5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.167 7.072 6.044 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.698 7.493 6.819 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.928 4.187 6.811 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.253 5.867 7.250 1.00 0.00 H new ATOM 254 N SER A 18 2.838 0.838 2.581 1.00 0.00 N ATOM 255 CA SER A 18 2.930 -0.413 1.850 1.00 0.00 C ATOM 256 C SER A 18 2.117 -1.494 2.552 1.00 0.00 C ATOM 257 O SER A 18 2.165 -1.610 3.777 1.00 0.00 O ATOM 258 CB SER A 18 4.396 -0.839 1.714 1.00 0.00 C ATOM 259 OG SER A 18 5.266 0.074 2.372 1.00 0.00 O ATOM 0 H SER A 18 2.657 0.735 3.580 1.00 0.00 H new ATOM 0 HA SER A 18 2.519 -0.270 0.851 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.527 -1.836 2.135 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.662 -0.901 0.659 1.00 0.00 H new ATOM 0 HG SER A 18 6.193 -0.226 2.269 1.00 0.00 H new ATOM 265 N PHE A 19 1.264 -2.177 1.800 1.00 0.00 N ATOM 266 CA PHE A 19 0.344 -3.136 2.390 1.00 0.00 C ATOM 267 C PHE A 19 0.414 -4.487 1.700 1.00 0.00 C ATOM 268 O PHE A 19 0.959 -4.615 0.603 1.00 0.00 O ATOM 269 CB PHE A 19 -1.097 -2.623 2.283 1.00 0.00 C ATOM 270 CG PHE A 19 -1.391 -1.444 3.153 1.00 0.00 C ATOM 271 CD1 PHE A 19 -1.059 -0.164 2.742 1.00 0.00 C ATOM 272 CD2 PHE A 19 -1.989 -1.618 4.384 1.00 0.00 C ATOM 273 CE1 PHE A 19 -1.321 0.925 3.543 1.00 0.00 C ATOM 274 CE2 PHE A 19 -2.251 -0.536 5.197 1.00 0.00 C ATOM 275 CZ PHE A 19 -1.916 0.742 4.776 1.00 0.00 C ATOM 0 H PHE A 19 1.191 -2.085 0.787 1.00 0.00 H new ATOM 0 HA PHE A 19 0.637 -3.253 3.433 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.300 -2.355 1.246 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.780 -3.432 2.543 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.589 -0.018 1.781 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.254 -2.612 4.714 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.062 1.919 3.208 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.716 -0.683 6.160 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.120 1.592 5.410 1.00 0.00 H new ATOM 285 N SER A 20 -0.307 -5.434 2.269 1.00 0.00 N ATOM 286 CA SER A 20 -0.557 -6.710 1.625 1.00 0.00 C ATOM 287 C SER A 20 -2.064 -6.968 1.621 1.00 0.00 C ATOM 288 O SER A 20 -2.546 -7.938 1.043 1.00 0.00 O ATOM 289 CB SER A 20 0.178 -7.840 2.351 1.00 0.00 C ATOM 290 OG SER A 20 0.716 -7.394 3.588 1.00 0.00 O ATOM 0 H SER A 20 -0.736 -5.341 3.190 1.00 0.00 H new ATOM 0 HA SER A 20 -0.184 -6.679 0.601 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.508 -8.668 2.528 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.980 -8.220 1.719 1.00 0.00 H new ATOM 0 HG SER A 20 1.178 -8.136 4.030 1.00 0.00 H new ATOM 296 N ARG A 21 -2.792 -6.067 2.285 1.00 0.00 N ATOM 297 CA ARG A 21 -4.247 -6.141 2.383 1.00 0.00 C ATOM 298 C ARG A 21 -4.897 -5.148 1.425 1.00 0.00 C ATOM 299 O ARG A 21 -4.598 -3.952 1.460 1.00 0.00 O ATOM 300 CB ARG A 21 -4.705 -5.848 3.817 1.00 0.00 C ATOM 301 CG ARG A 21 -4.136 -6.790 4.869 1.00 0.00 C ATOM 302 CD ARG A 21 -2.726 -6.395 5.284 1.00 0.00 C ATOM 303 NE ARG A 21 -2.703 -5.607 6.518 1.00 0.00 N ATOM 304 CZ ARG A 21 -2.813 -6.134 7.743 1.00 0.00 C ATOM 305 NH1 ARG A 21 -2.962 -7.441 7.911 1.00 0.00 N ATOM 306 NH2 ARG A 21 -2.764 -5.347 8.806 1.00 0.00 N ATOM 0 H ARG A 21 -2.387 -5.266 2.769 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.554 -7.151 2.112 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.424 -4.826 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.793 -5.898 3.854 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.785 -6.790 5.745 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.127 -7.807 4.478 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.126 -7.295 5.420 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.262 -5.821 4.482 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.597 -4.596 6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.994 -8.059 7.100 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.045 -7.828 8.851 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.643 -4.341 8.690 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.848 -5.747 9.741 1.00 0.00 H new ATOM 320 N SER A 22 -5.780 -5.648 0.578 1.00 0.00 N ATOM 321 CA SER A 22 -6.448 -4.825 -0.418 1.00 0.00 C ATOM 322 C SER A 22 -7.546 -3.959 0.199 1.00 0.00 C ATOM 323 O SER A 22 -7.857 -2.890 -0.317 1.00 0.00 O ATOM 324 CB SER A 22 -7.041 -5.729 -1.499 1.00 0.00 C ATOM 325 OG SER A 22 -6.972 -7.094 -1.108 1.00 0.00 O ATOM 0 H SER A 22 -6.054 -6.630 0.560 1.00 0.00 H new ATOM 0 HA SER A 22 -5.710 -4.151 -0.853 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.079 -5.451 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.501 -5.586 -2.435 1.00 0.00 H new ATOM 0 HG SER A 22 -7.358 -7.656 -1.812 1.00 0.00 H new ATOM 331 N ASP A 23 -8.105 -4.407 1.316 1.00 0.00 N ATOM 332 CA ASP A 23 -9.178 -3.670 1.991 1.00 0.00 C ATOM 333 C ASP A 23 -8.578 -2.654 2.953 1.00 0.00 C ATOM 334 O ASP A 23 -9.192 -1.647 3.301 1.00 0.00 O ATOM 335 CB ASP A 23 -10.105 -4.651 2.730 1.00 0.00 C ATOM 336 CG ASP A 23 -10.663 -4.103 4.035 1.00 0.00 C ATOM 337 OD1 ASP A 23 -11.639 -3.323 3.992 1.00 0.00 O ATOM 338 OD2 ASP A 23 -10.135 -4.463 5.110 1.00 0.00 O ATOM 0 H ASP A 23 -7.837 -5.276 1.777 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.772 -3.133 1.251 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -10.934 -4.917 2.074 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.556 -5.569 2.938 1.00 0.00 H new ATOM 343 N HIS A 24 -7.333 -2.898 3.291 1.00 0.00 N ATOM 344 CA HIS A 24 -6.648 -2.001 4.209 1.00 0.00 C ATOM 345 C HIS A 24 -6.052 -0.819 3.470 1.00 0.00 C ATOM 346 O HIS A 24 -6.252 0.327 3.856 1.00 0.00 O ATOM 347 CB HIS A 24 -5.583 -2.743 5.015 1.00 0.00 C ATOM 348 CG HIS A 24 -6.066 -3.090 6.385 1.00 0.00 C ATOM 349 ND1 HIS A 24 -5.405 -3.943 7.241 1.00 0.00 N ATOM 350 CD2 HIS A 24 -7.179 -2.695 7.036 1.00 0.00 C ATOM 351 CE1 HIS A 24 -6.095 -4.055 8.362 1.00 0.00 C ATOM 352 NE2 HIS A 24 -7.174 -3.308 8.262 1.00 0.00 N ATOM 0 H HIS A 24 -6.780 -3.688 2.957 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.386 -1.617 4.913 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.298 -3.654 4.489 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.688 -2.125 5.091 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -7.934 -2.021 6.661 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.820 -4.657 9.215 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.890 -3.202 8.980 1.00 0.00 H new ATOM 361 N LEU A 25 -5.386 -1.096 2.368 1.00 0.00 N ATOM 362 CA LEU A 25 -4.784 -0.053 1.558 1.00 0.00 C ATOM 363 C LEU A 25 -5.823 0.665 0.699 1.00 0.00 C ATOM 364 O LEU A 25 -5.639 1.832 0.370 1.00 0.00 O ATOM 365 CB LEU A 25 -3.719 -0.681 0.659 1.00 0.00 C ATOM 366 CG LEU A 25 -3.490 0.015 -0.681 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.308 0.957 -0.580 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.277 -1.009 -1.784 1.00 0.00 C ATOM 0 H LEU A 25 -5.246 -2.041 2.010 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.337 0.687 2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.775 -0.700 1.204 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.997 -1.717 0.467 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.376 0.598 -0.932 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.152 1.449 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.506 1.708 0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.415 0.393 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.115 -0.495 -2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.406 -1.620 -1.550 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.157 -1.647 -1.863 1.00 0.00 H new ATOM 380 N ALA A 26 -6.991 0.065 0.527 1.00 0.00 N ATOM 381 CA ALA A 26 -8.088 0.760 -0.137 1.00 0.00 C ATOM 382 C ALA A 26 -8.718 1.795 0.791 1.00 0.00 C ATOM 383 O ALA A 26 -8.968 2.932 0.386 1.00 0.00 O ATOM 384 CB ALA A 26 -9.142 -0.221 -0.616 1.00 0.00 C ATOM 0 H ALA A 26 -7.204 -0.885 0.831 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.676 1.276 -1.004 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.949 0.323 -1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.694 -0.921 -1.321 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.542 -0.771 0.236 1.00 0.00 H new ATOM 390 N LEU A 27 -8.933 1.418 2.047 1.00 0.00 N ATOM 391 CA LEU A 27 -9.518 2.336 3.020 1.00 0.00 C ATOM 392 C LEU A 27 -8.494 3.383 3.433 1.00 0.00 C ATOM 393 O LEU A 27 -8.811 4.568 3.549 1.00 0.00 O ATOM 394 CB LEU A 27 -10.067 1.574 4.241 1.00 0.00 C ATOM 395 CG LEU A 27 -9.099 1.371 5.414 1.00 0.00 C ATOM 396 CD1 LEU A 27 -9.325 2.425 6.487 1.00 0.00 C ATOM 397 CD2 LEU A 27 -9.264 -0.019 6.001 1.00 0.00 C ATOM 0 H LEU A 27 -8.714 0.492 2.414 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.360 2.847 2.553 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.943 2.107 4.610 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.408 0.594 3.907 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.081 1.475 5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.628 2.262 7.309 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.162 3.416 6.064 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.347 2.353 6.858 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.571 -0.148 6.832 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.286 -0.144 6.359 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.054 -0.765 5.234 1.00 0.00 H new ATOM 409 N HIS A 28 -7.247 2.951 3.548 1.00 0.00 N ATOM 410 CA HIS A 28 -6.148 3.845 3.870 1.00 0.00 C ATOM 411 C HIS A 28 -5.996 4.910 2.780 1.00 0.00 C ATOM 412 O HIS A 28 -5.570 6.035 3.045 1.00 0.00 O ATOM 413 CB HIS A 28 -4.858 3.027 4.035 1.00 0.00 C ATOM 414 CG HIS A 28 -3.589 3.819 3.942 1.00 0.00 C ATOM 415 ND1 HIS A 28 -2.919 4.320 5.027 1.00 0.00 N ATOM 416 CD2 HIS A 28 -2.877 4.205 2.852 1.00 0.00 C ATOM 417 CE1 HIS A 28 -1.851 4.982 4.573 1.00 0.00 C ATOM 418 NE2 HIS A 28 -1.778 4.949 3.254 1.00 0.00 N ATOM 0 H HIS A 28 -6.971 1.977 3.421 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.355 4.359 4.809 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.885 2.525 5.002 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.839 2.248 3.272 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.187 4.208 6.005 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.128 3.969 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.134 5.483 5.207 1.00 0.00 H new ATOM 426 N ARG A 29 -6.296 4.529 1.548 1.00 0.00 N ATOM 427 CA ARG A 29 -6.119 5.418 0.412 1.00 0.00 C ATOM 428 C ARG A 29 -7.349 6.290 0.178 1.00 0.00 C ATOM 429 O ARG A 29 -7.230 7.433 -0.255 1.00 0.00 O ATOM 430 CB ARG A 29 -5.795 4.604 -0.837 1.00 0.00 C ATOM 431 CG ARG A 29 -4.308 4.314 -0.986 1.00 0.00 C ATOM 432 CD ARG A 29 -3.876 4.338 -2.438 1.00 0.00 C ATOM 433 NE ARG A 29 -3.144 5.563 -2.779 1.00 0.00 N ATOM 434 CZ ARG A 29 -2.731 5.863 -4.011 1.00 0.00 C ATOM 435 NH1 ARG A 29 -2.985 5.038 -5.021 1.00 0.00 N ATOM 436 NH2 ARG A 29 -2.065 6.992 -4.236 1.00 0.00 N ATOM 0 H ARG A 29 -6.664 3.608 1.310 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.286 6.086 0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.342 3.662 -0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.145 5.144 -1.717 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.735 5.051 -0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.082 3.339 -0.555 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.246 3.472 -2.642 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.754 4.252 -3.078 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.939 6.224 -2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.498 4.172 -4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.668 5.271 -5.962 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.869 7.631 -3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.750 7.219 -5.179 1.00 0.00 H new ATOM 450 N LYS A 30 -8.523 5.773 0.499 1.00 0.00 N ATOM 451 CA LYS A 30 -9.751 6.538 0.322 1.00 0.00 C ATOM 452 C LYS A 30 -9.791 7.719 1.291 1.00 0.00 C ATOM 453 O LYS A 30 -10.287 8.796 0.953 1.00 0.00 O ATOM 454 CB LYS A 30 -10.981 5.631 0.486 1.00 0.00 C ATOM 455 CG LYS A 30 -11.891 5.991 1.650 1.00 0.00 C ATOM 456 CD LYS A 30 -11.870 4.907 2.706 1.00 0.00 C ATOM 457 CE LYS A 30 -12.636 5.321 3.948 1.00 0.00 C ATOM 458 NZ LYS A 30 -13.972 4.679 4.005 1.00 0.00 N ATOM 0 H LYS A 30 -8.654 4.836 0.880 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.770 6.940 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.563 5.663 -0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.642 4.603 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.572 6.937 2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.910 6.134 1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.303 3.993 2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.838 4.679 2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.064 5.051 4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.752 6.405 3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.468 4.985 4.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.526 4.957 3.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.860 3.645 4.018 1.00 0.00 H new ATOM 472 N ARG A 31 -9.177 7.542 2.455 1.00 0.00 N ATOM 473 CA ARG A 31 -9.094 8.607 3.446 1.00 0.00 C ATOM 474 C ARG A 31 -8.004 9.616 3.081 1.00 0.00 C ATOM 475 O ARG A 31 -7.961 10.719 3.625 1.00 0.00 O ATOM 476 CB ARG A 31 -8.835 8.022 4.838 1.00 0.00 C ATOM 477 CG ARG A 31 -7.413 7.528 5.045 1.00 0.00 C ATOM 478 CD ARG A 31 -7.236 6.881 6.407 1.00 0.00 C ATOM 479 NE ARG A 31 -6.591 7.782 7.361 1.00 0.00 N ATOM 480 CZ ARG A 31 -5.936 7.372 8.445 1.00 0.00 C ATOM 481 NH1 ARG A 31 -5.806 6.077 8.700 1.00 0.00 N ATOM 482 NH2 ARG A 31 -5.398 8.259 9.271 1.00 0.00 N ATOM 0 H ARG A 31 -8.729 6.670 2.736 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.049 9.132 3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.058 8.782 5.587 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.525 7.195 5.008 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.160 6.810 4.265 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.720 8.363 4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.209 6.579 6.794 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.639 5.975 6.303 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.646 8.785 7.185 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.209 5.389 8.064 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.303 5.769 9.532 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.486 9.256 9.076 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.896 7.944 10.101 1.00 0.00 H new ATOM 496 N HIS A 32 -7.191 9.272 2.085 1.00 0.00 N ATOM 497 CA HIS A 32 -6.181 10.181 1.570 1.00 0.00 C ATOM 498 C HIS A 32 -6.854 11.270 0.749 1.00 0.00 C ATOM 499 O HIS A 32 -6.371 12.397 0.661 1.00 0.00 O ATOM 500 CB HIS A 32 -5.196 9.423 0.678 1.00 0.00 C ATOM 501 CG HIS A 32 -3.952 8.936 1.359 1.00 0.00 C ATOM 502 ND1 HIS A 32 -3.136 9.712 2.150 1.00 0.00 N ATOM 503 CD2 HIS A 32 -3.371 7.714 1.314 1.00 0.00 C ATOM 504 CE1 HIS A 32 -2.105 8.947 2.552 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.207 7.725 2.068 1.00 0.00 N ATOM 0 H HIS A 32 -7.216 8.365 1.619 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.642 10.623 2.408 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.711 8.566 0.244 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.907 10.073 -0.148 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.755 6.861 0.774 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.301 9.289 3.187 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.563 6.948 2.217 1.00 0.00 H new