USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 15 CYS SG : rot 80:sc= 0.124 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= -0.499 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.381 K(o=-0.58,f=-3.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.172 K(o=-0.58,f=-3.9) USER MOD Single : A 11 ASN : amide:sc= -0.985 K(o=-0.99,f=-4.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -50:sc= 1.13 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0608 X(o=-0.061,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -5:sc= 0.485 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.693 10.216 -3.829 1.00 0.00 N ATOM 99 CA ASN A 11 12.065 9.302 -4.903 1.00 0.00 C ATOM 100 C ASN A 11 10.991 9.270 -5.987 1.00 0.00 C ATOM 101 O ASN A 11 9.840 9.649 -5.767 1.00 0.00 O ATOM 102 CB ASN A 11 12.288 7.894 -4.348 1.00 0.00 C ATOM 103 CG ASN A 11 13.759 7.571 -4.166 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.573 7.811 -5.058 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.105 7.023 -3.007 1.00 0.00 N ATOM 0 HA ASN A 11 12.993 9.661 -5.347 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.777 7.799 -3.390 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.839 7.165 -5.023 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.080 6.783 -2.827 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.396 6.842 -2.297 1.00 0.00 H new ATOM 112 N PRO A 12 11.373 8.805 -7.185 1.00 0.00 N ATOM 113 CA PRO A 12 10.458 8.710 -8.326 1.00 0.00 C ATOM 114 C PRO A 12 9.403 7.627 -8.134 1.00 0.00 C ATOM 115 O PRO A 12 8.234 7.818 -8.473 1.00 0.00 O ATOM 116 CB PRO A 12 11.382 8.356 -9.494 1.00 0.00 C ATOM 117 CG PRO A 12 12.551 7.682 -8.861 1.00 0.00 C ATOM 118 CD PRO A 12 12.729 8.336 -7.519 1.00 0.00 C ATOM 0 HA PRO A 12 9.895 9.632 -8.475 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.885 7.699 -10.207 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.688 9.248 -10.041 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.373 6.612 -8.753 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.446 7.796 -9.473 1.00 0.00 H new ATOM 0 HD2 PRO A 12 13.105 7.633 -6.776 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.440 9.161 -7.565 1.00 0.00 H new ATOM 126 N PHE A 13 9.821 6.490 -7.589 1.00 0.00 N ATOM 127 CA PHE A 13 8.911 5.375 -7.353 1.00 0.00 C ATOM 128 C PHE A 13 7.915 5.711 -6.247 1.00 0.00 C ATOM 129 O PHE A 13 8.253 5.693 -5.063 1.00 0.00 O ATOM 130 CB PHE A 13 9.698 4.117 -6.980 1.00 0.00 C ATOM 131 CG PHE A 13 10.766 3.762 -7.974 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.455 3.048 -9.121 1.00 0.00 C ATOM 133 CD2 PHE A 13 12.082 4.141 -7.763 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.436 2.720 -10.037 1.00 0.00 C ATOM 135 CE2 PHE A 13 13.067 3.816 -8.676 1.00 0.00 C ATOM 136 CZ PHE A 13 12.744 3.105 -9.815 1.00 0.00 C ATOM 0 H PHE A 13 10.784 6.316 -7.302 1.00 0.00 H new ATOM 0 HA PHE A 13 8.357 5.190 -8.273 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.157 4.262 -6.002 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.006 3.280 -6.887 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.434 2.745 -9.301 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.341 4.697 -6.874 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.180 2.163 -10.926 1.00 0.00 H new ATOM 0 HE2 PHE A 13 14.089 4.118 -8.499 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.512 2.851 -10.530 1.00 0.00 H new ATOM 146 N LYS A 14 6.684 6.019 -6.642 1.00 0.00 N ATOM 147 CA LYS A 14 5.636 6.360 -5.686 1.00 0.00 C ATOM 148 C LYS A 14 4.412 5.472 -5.882 1.00 0.00 C ATOM 149 O LYS A 14 3.959 5.261 -7.007 1.00 0.00 O ATOM 150 CB LYS A 14 5.242 7.831 -5.834 1.00 0.00 C ATOM 151 CG LYS A 14 5.035 8.541 -4.507 1.00 0.00 C ATOM 152 CD LYS A 14 3.563 8.609 -4.134 1.00 0.00 C ATOM 153 CE LYS A 14 3.049 10.040 -4.151 1.00 0.00 C ATOM 154 NZ LYS A 14 2.979 10.588 -5.534 1.00 0.00 N ATOM 0 H LYS A 14 6.387 6.040 -7.618 1.00 0.00 H new ATOM 0 HA LYS A 14 6.026 6.194 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.016 8.351 -6.398 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.324 7.896 -6.418 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.586 8.019 -3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.443 9.550 -4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.982 8.004 -4.830 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.418 8.181 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.059 10.076 -3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.702 10.668 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.624 11.565 -5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.928 10.578 -5.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.336 10.004 -6.107 1.00 0.00 H new ATOM 168 N CYS A 15 3.879 4.955 -4.780 1.00 0.00 N ATOM 169 CA CYS A 15 2.706 4.090 -4.830 1.00 0.00 C ATOM 170 C CYS A 15 1.478 4.867 -5.294 1.00 0.00 C ATOM 171 O CYS A 15 1.307 6.038 -4.957 1.00 0.00 O ATOM 172 CB CYS A 15 2.443 3.473 -3.455 1.00 0.00 C ATOM 173 SG CYS A 15 0.971 2.403 -3.390 1.00 0.00 S ATOM 0 H CYS A 15 4.241 5.120 -3.841 1.00 0.00 H new ATOM 0 HA CYS A 15 2.903 3.293 -5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.315 2.891 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.329 4.274 -2.725 1.00 0.00 H new ATOM 0 HG CYS A 15 1.262 1.234 -3.880 1.00 0.00 H new ATOM 178 N SER A 16 0.625 4.205 -6.071 1.00 0.00 N ATOM 179 CA SER A 16 -0.586 4.833 -6.585 1.00 0.00 C ATOM 180 C SER A 16 -1.676 4.866 -5.518 1.00 0.00 C ATOM 181 O SER A 16 -2.275 5.909 -5.257 1.00 0.00 O ATOM 182 CB SER A 16 -1.088 4.085 -7.821 1.00 0.00 C ATOM 183 OG SER A 16 -1.610 4.984 -8.785 1.00 0.00 O ATOM 0 H SER A 16 0.751 3.234 -6.358 1.00 0.00 H new ATOM 0 HA SER A 16 -0.344 5.859 -6.863 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.271 3.511 -8.259 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.859 3.371 -7.530 1.00 0.00 H new ATOM 0 HG SER A 16 -1.923 4.481 -9.566 1.00 0.00 H new ATOM 189 N LYS A 17 -1.929 3.715 -4.904 1.00 0.00 N ATOM 190 CA LYS A 17 -2.946 3.609 -3.865 1.00 0.00 C ATOM 191 C LYS A 17 -2.738 4.671 -2.790 1.00 0.00 C ATOM 192 O LYS A 17 -3.525 5.611 -2.672 1.00 0.00 O ATOM 193 CB LYS A 17 -2.914 2.216 -3.232 1.00 0.00 C ATOM 194 CG LYS A 17 -3.072 1.088 -4.237 1.00 0.00 C ATOM 195 CD LYS A 17 -4.424 0.407 -4.104 1.00 0.00 C ATOM 196 CE LYS A 17 -4.656 -0.595 -5.224 1.00 0.00 C ATOM 197 NZ LYS A 17 -5.828 -1.472 -4.951 1.00 0.00 N ATOM 0 H LYS A 17 -1.443 2.842 -5.108 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.920 3.770 -4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.971 2.089 -2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.709 2.145 -2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.960 1.481 -5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.279 0.355 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.483 -0.101 -3.142 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.214 1.158 -4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.812 -0.062 -6.162 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.765 -1.209 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.952 -2.141 -5.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.668 -2.000 -4.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.683 -0.888 -4.854 1.00 0.00 H new ATOM 211 N CYS A 18 -1.674 4.517 -2.010 1.00 0.00 N ATOM 212 CA CYS A 18 -1.362 5.463 -0.945 1.00 0.00 C ATOM 213 C CYS A 18 -0.224 6.391 -1.359 1.00 0.00 C ATOM 214 O CYS A 18 0.187 6.407 -2.520 1.00 0.00 O ATOM 215 CB CYS A 18 -0.985 4.716 0.336 1.00 0.00 C ATOM 216 SG CYS A 18 0.555 3.751 0.208 1.00 0.00 S ATOM 0 H CYS A 18 -1.012 3.745 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.250 6.066 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.883 5.437 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.800 4.045 0.606 1.00 0.00 H new ATOM 0 HG CYS A 18 0.675 3.283 -0.999 1.00 0.00 H new ATOM 221 N ASP A 19 0.281 7.162 -0.403 1.00 0.00 N ATOM 222 CA ASP A 19 1.372 8.093 -0.667 1.00 0.00 C ATOM 223 C ASP A 19 2.704 7.516 -0.196 1.00 0.00 C ATOM 224 O ASP A 19 3.413 8.133 0.599 1.00 0.00 O ATOM 225 CB ASP A 19 1.109 9.431 0.026 1.00 0.00 C ATOM 226 CG ASP A 19 2.085 10.508 -0.406 1.00 0.00 C ATOM 227 OD1 ASP A 19 3.037 10.184 -1.146 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.896 11.675 -0.003 1.00 0.00 O ATOM 0 H ASP A 19 -0.048 7.161 0.563 1.00 0.00 H new ATOM 0 HA ASP A 19 1.426 8.255 -1.744 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.092 9.757 -0.193 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.175 9.297 1.106 1.00 0.00 H new ATOM 233 N ARG A 20 3.037 6.329 -0.693 1.00 0.00 N ATOM 234 CA ARG A 20 4.282 5.667 -0.322 1.00 0.00 C ATOM 235 C ARG A 20 5.345 5.866 -1.398 1.00 0.00 C ATOM 236 O ARG A 20 5.027 6.103 -2.563 1.00 0.00 O ATOM 237 CB ARG A 20 4.043 4.173 -0.096 1.00 0.00 C ATOM 238 CG ARG A 20 3.755 3.815 1.353 1.00 0.00 C ATOM 239 CD ARG A 20 5.002 3.306 2.060 1.00 0.00 C ATOM 240 NE ARG A 20 4.695 2.733 3.367 1.00 0.00 N ATOM 241 CZ ARG A 20 5.619 2.276 4.205 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.902 2.326 3.873 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.261 1.769 5.378 1.00 0.00 N ATOM 0 H ARG A 20 2.462 5.806 -1.354 1.00 0.00 H new ATOM 0 HA ARG A 20 4.640 6.115 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.206 3.850 -0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.920 3.619 -0.431 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.371 4.691 1.876 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.976 3.053 1.393 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.489 2.553 1.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.710 4.126 2.181 1.00 0.00 H new ATOM 0 HE ARG A 20 3.717 2.681 3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.181 2.716 2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.610 1.975 4.518 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.275 1.730 5.637 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.972 1.418 6.020 1.00 0.00 H new ATOM 257 N VAL A 21 6.609 5.769 -0.999 1.00 0.00 N ATOM 258 CA VAL A 21 7.720 5.938 -1.929 1.00 0.00 C ATOM 259 C VAL A 21 8.765 4.844 -1.741 1.00 0.00 C ATOM 260 O VAL A 21 8.895 4.275 -0.657 1.00 0.00 O ATOM 261 CB VAL A 21 8.393 7.312 -1.756 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.247 7.645 -2.970 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.348 8.391 -1.516 1.00 0.00 C ATOM 0 H VAL A 21 6.890 5.574 -0.038 1.00 0.00 H new ATOM 0 HA VAL A 21 7.304 5.870 -2.934 1.00 0.00 H new ATOM 0 HB VAL A 21 9.045 7.270 -0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.715 8.620 -2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.020 6.886 -3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.619 7.669 -3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.842 9.355 -1.396 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.668 8.435 -2.367 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.784 8.157 -0.613 1.00 0.00 H new ATOM 273 N PHE A 22 9.509 4.556 -2.803 1.00 0.00 N ATOM 274 CA PHE A 22 10.544 3.530 -2.756 1.00 0.00 C ATOM 275 C PHE A 22 11.734 3.916 -3.629 1.00 0.00 C ATOM 276 O PHE A 22 11.672 4.881 -4.393 1.00 0.00 O ATOM 277 CB PHE A 22 9.978 2.183 -3.213 1.00 0.00 C ATOM 278 CG PHE A 22 8.773 1.744 -2.432 1.00 0.00 C ATOM 279 CD1 PHE A 22 8.915 0.983 -1.283 1.00 0.00 C ATOM 280 CD2 PHE A 22 7.497 2.091 -2.848 1.00 0.00 C ATOM 281 CE1 PHE A 22 7.807 0.577 -0.563 1.00 0.00 C ATOM 282 CE2 PHE A 22 6.386 1.688 -2.132 1.00 0.00 C ATOM 283 CZ PHE A 22 6.541 0.931 -0.988 1.00 0.00 C ATOM 0 H PHE A 22 9.415 5.019 -3.707 1.00 0.00 H new ATOM 0 HA PHE A 22 10.886 3.442 -1.725 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.713 2.248 -4.268 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.754 1.423 -3.126 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.902 0.704 -0.946 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.370 2.683 -3.742 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.931 -0.016 0.331 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.397 1.965 -2.467 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.674 0.616 -0.426 1.00 0.00 H new ATOM 293 N THR A 23 12.820 3.158 -3.510 1.00 0.00 N ATOM 294 CA THR A 23 14.025 3.421 -4.285 1.00 0.00 C ATOM 295 C THR A 23 14.197 2.395 -5.400 1.00 0.00 C ATOM 296 O THR A 23 15.303 2.186 -5.897 1.00 0.00 O ATOM 297 CB THR A 23 15.281 3.409 -3.393 1.00 0.00 C ATOM 298 OG1 THR A 23 16.434 3.762 -4.166 1.00 0.00 O ATOM 299 CG2 THR A 23 15.485 2.038 -2.766 1.00 0.00 C ATOM 0 H THR A 23 12.889 2.356 -2.883 1.00 0.00 H new ATOM 0 HA THR A 23 13.909 4.413 -4.722 1.00 0.00 H new ATOM 0 HB THR A 23 15.141 4.139 -2.596 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.464 3.214 -4.978 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.378 2.053 -2.140 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.618 1.784 -2.156 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.606 1.293 -3.552 1.00 0.00 H new ATOM 307 N GLN A 24 13.096 1.758 -5.787 1.00 0.00 N ATOM 308 CA GLN A 24 13.127 0.754 -6.843 1.00 0.00 C ATOM 309 C GLN A 24 11.715 0.408 -7.307 1.00 0.00 C ATOM 310 O GLN A 24 10.739 0.677 -6.607 1.00 0.00 O ATOM 311 CB GLN A 24 13.839 -0.509 -6.355 1.00 0.00 C ATOM 312 CG GLN A 24 15.302 -0.579 -6.764 1.00 0.00 C ATOM 313 CD GLN A 24 15.659 -1.893 -7.429 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.992 -2.871 -6.759 1.00 0.00 O ATOM 315 NE2 GLN A 24 15.592 -1.923 -8.755 1.00 0.00 N ATOM 0 H GLN A 24 12.173 1.920 -5.385 1.00 0.00 H new ATOM 0 HA GLN A 24 13.677 1.169 -7.688 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.771 -0.557 -5.268 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.319 -1.383 -6.746 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.524 0.241 -7.446 1.00 0.00 H new ATOM 0 HG3 GLN A 24 15.929 -0.440 -5.883 1.00 0.00 H new ATOM 0 HE21 GLN A 24 15.311 -1.089 -9.270 1.00 0.00 H new ATOM 0 HE22 GLN A 24 15.821 -2.780 -9.258 1.00 0.00 H new ATOM 324 N ARG A 25 11.616 -0.188 -8.490 1.00 0.00 N ATOM 325 CA ARG A 25 10.324 -0.568 -9.048 1.00 0.00 C ATOM 326 C ARG A 25 9.852 -1.898 -8.468 1.00 0.00 C ATOM 327 O ARG A 25 8.653 -2.132 -8.321 1.00 0.00 O ATOM 328 CB ARG A 25 10.411 -0.667 -10.572 1.00 0.00 C ATOM 329 CG ARG A 25 9.056 -0.682 -11.260 1.00 0.00 C ATOM 330 CD ARG A 25 8.448 0.710 -11.323 1.00 0.00 C ATOM 331 NE ARG A 25 8.099 1.093 -12.689 1.00 0.00 N ATOM 332 CZ ARG A 25 7.723 2.319 -13.035 1.00 0.00 C ATOM 333 NH1 ARG A 25 7.649 3.276 -12.120 1.00 0.00 N ATOM 334 NH2 ARG A 25 7.421 2.591 -14.298 1.00 0.00 N ATOM 0 H ARG A 25 12.415 -0.418 -9.081 1.00 0.00 H new ATOM 0 HA ARG A 25 9.601 0.203 -8.782 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.991 0.175 -10.950 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.954 -1.574 -10.838 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.164 -1.079 -12.269 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.382 -1.351 -10.724 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.556 0.745 -10.698 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.153 1.433 -10.913 1.00 0.00 H new ATOM 0 HE ARG A 25 8.147 0.380 -13.417 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.881 3.071 -11.148 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.360 4.217 -12.388 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.477 1.858 -15.005 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.132 3.533 -14.562 1.00 0.00 H new ATOM 348 N ASN A 26 10.803 -2.767 -8.140 1.00 0.00 N ATOM 349 CA ASN A 26 10.485 -4.074 -7.578 1.00 0.00 C ATOM 350 C ASN A 26 9.781 -3.930 -6.231 1.00 0.00 C ATOM 351 O ASN A 26 8.677 -4.439 -6.039 1.00 0.00 O ATOM 352 CB ASN A 26 11.758 -4.906 -7.413 1.00 0.00 C ATOM 353 CG ASN A 26 12.228 -5.508 -8.723 1.00 0.00 C ATOM 354 OD1 ASN A 26 13.316 -5.196 -9.208 1.00 0.00 O ATOM 355 ND2 ASN A 26 11.407 -6.376 -9.303 1.00 0.00 N ATOM 0 H ASN A 26 11.801 -2.589 -8.254 1.00 0.00 H new ATOM 0 HA ASN A 26 9.813 -4.584 -8.268 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.548 -4.279 -7.000 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.576 -5.704 -6.694 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.669 -6.814 -10.186 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.515 -6.605 -8.865 1.00 0.00 H new ATOM 362 N TYR A 27 10.428 -3.232 -5.304 1.00 0.00 N ATOM 363 CA TYR A 27 9.866 -3.022 -3.975 1.00 0.00 C ATOM 364 C TYR A 27 8.492 -2.364 -4.063 1.00 0.00 C ATOM 365 O TYR A 27 7.598 -2.659 -3.269 1.00 0.00 O ATOM 366 CB TYR A 27 10.805 -2.158 -3.132 1.00 0.00 C ATOM 367 CG TYR A 27 12.140 -2.809 -2.853 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.214 -4.116 -2.385 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.329 -2.119 -3.057 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.432 -4.715 -2.128 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.551 -2.710 -2.805 1.00 0.00 C ATOM 372 CZ TYR A 27 14.598 -4.008 -2.340 1.00 0.00 C ATOM 373 OH TYR A 27 15.813 -4.601 -2.086 1.00 0.00 O ATOM 0 H TYR A 27 11.342 -2.802 -5.448 1.00 0.00 H new ATOM 0 HA TYR A 27 9.753 -3.995 -3.498 1.00 0.00 H new ATOM 0 HB2 TYR A 27 10.972 -1.211 -3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.319 -1.926 -2.185 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.303 -4.673 -2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.296 -1.102 -3.419 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.471 -5.731 -1.763 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.465 -2.159 -2.971 1.00 0.00 H new ATOM 0 HH TYR A 27 16.534 -3.969 -2.288 1.00 0.00 H new ATOM 383 N LEU A 28 8.332 -1.472 -5.034 1.00 0.00 N ATOM 384 CA LEU A 28 7.067 -0.771 -5.227 1.00 0.00 C ATOM 385 C LEU A 28 5.965 -1.741 -5.641 1.00 0.00 C ATOM 386 O LEU A 28 4.834 -1.655 -5.161 1.00 0.00 O ATOM 387 CB LEU A 28 7.224 0.322 -6.286 1.00 0.00 C ATOM 388 CG LEU A 28 5.932 0.993 -6.754 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.124 1.485 -5.563 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.242 2.143 -7.702 1.00 0.00 C ATOM 0 H LEU A 28 9.062 -1.217 -5.700 1.00 0.00 H new ATOM 0 HA LEU A 28 6.785 -0.313 -4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.887 1.091 -5.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.721 -0.110 -7.155 1.00 0.00 H new ATOM 0 HG LEU A 28 5.336 0.255 -7.291 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.208 1.960 -5.916 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.871 0.641 -4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.713 2.207 -4.998 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.311 2.609 -8.025 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.859 2.881 -7.189 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.779 1.763 -8.571 1.00 0.00 H new ATOM 402 N VAL A 29 6.302 -2.666 -6.534 1.00 0.00 N ATOM 403 CA VAL A 29 5.342 -3.655 -7.011 1.00 0.00 C ATOM 404 C VAL A 29 4.837 -4.526 -5.866 1.00 0.00 C ATOM 405 O VAL A 29 3.631 -4.701 -5.693 1.00 0.00 O ATOM 406 CB VAL A 29 5.959 -4.559 -8.095 1.00 0.00 C ATOM 407 CG1 VAL A 29 4.960 -5.616 -8.540 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.429 -3.726 -9.278 1.00 0.00 C ATOM 0 H VAL A 29 7.233 -2.751 -6.942 1.00 0.00 H new ATOM 0 HA VAL A 29 4.506 -3.103 -7.441 1.00 0.00 H new ATOM 0 HB VAL A 29 6.825 -5.067 -7.671 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.413 -6.245 -9.306 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.676 -6.231 -7.686 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.073 -5.130 -8.947 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.862 -4.380 -10.034 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.582 -3.189 -9.705 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.180 -3.011 -8.944 1.00 0.00 H new ATOM 418 N GLN A 30 5.767 -5.068 -5.087 1.00 0.00 N ATOM 419 CA GLN A 30 5.414 -5.921 -3.958 1.00 0.00 C ATOM 420 C GLN A 30 4.439 -5.213 -3.024 1.00 0.00 C ATOM 421 O GLN A 30 3.518 -5.830 -2.487 1.00 0.00 O ATOM 422 CB GLN A 30 6.672 -6.329 -3.188 1.00 0.00 C ATOM 423 CG GLN A 30 7.781 -6.867 -4.077 1.00 0.00 C ATOM 424 CD GLN A 30 8.644 -7.897 -3.374 1.00 0.00 C ATOM 425 OE1 GLN A 30 9.679 -7.566 -2.796 1.00 0.00 O ATOM 426 NE2 GLN A 30 8.221 -9.155 -3.421 1.00 0.00 N ATOM 0 H GLN A 30 6.770 -4.932 -5.216 1.00 0.00 H new ATOM 0 HA GLN A 30 4.929 -6.816 -4.348 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.046 -5.467 -2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.407 -7.088 -2.452 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.342 -7.314 -4.969 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.408 -6.040 -4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.357 -9.384 -3.912 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.760 -9.892 -2.966 1.00 0.00 H new ATOM 435 N HIS A 31 4.648 -3.914 -2.833 1.00 0.00 N ATOM 436 CA HIS A 31 3.786 -3.121 -1.963 1.00 0.00 C ATOM 437 C HIS A 31 2.441 -2.851 -2.630 1.00 0.00 C ATOM 438 O HIS A 31 1.446 -2.588 -1.956 1.00 0.00 O ATOM 439 CB HIS A 31 4.466 -1.799 -1.605 1.00 0.00 C ATOM 440 CG HIS A 31 3.566 -0.837 -0.893 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.542 -0.703 0.479 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.655 0.044 -1.371 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.655 0.217 0.815 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.103 0.685 -0.290 1.00 0.00 N ATOM 0 H HIS A 31 5.406 -3.389 -3.268 1.00 0.00 H new ATOM 0 HA HIS A 31 3.610 -3.690 -1.050 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.334 -2.004 -0.978 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.835 -1.331 -2.517 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.119 -1.232 1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.409 0.211 -2.409 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.421 0.532 1.821 1.00 0.00 H new ATOM 452 N GLU A 32 2.420 -2.917 -3.958 1.00 0.00 N ATOM 453 CA GLU A 32 1.197 -2.678 -4.715 1.00 0.00 C ATOM 454 C GLU A 32 0.291 -3.906 -4.687 1.00 0.00 C ATOM 455 O GLU A 32 -0.928 -3.788 -4.561 1.00 0.00 O ATOM 456 CB GLU A 32 1.530 -2.310 -6.162 1.00 0.00 C ATOM 457 CG GLU A 32 2.176 -0.942 -6.309 1.00 0.00 C ATOM 458 CD GLU A 32 1.434 -0.049 -7.285 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.248 0.250 -7.033 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.041 0.351 -8.301 1.00 0.00 O ATOM 0 H GLU A 32 3.235 -3.134 -4.531 1.00 0.00 H new ATOM 0 HA GLU A 32 0.668 -1.847 -4.249 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.199 -3.065 -6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.615 -2.336 -6.754 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.214 -0.456 -5.334 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.206 -1.065 -6.645 1.00 0.00 H new ATOM 467 N ARG A 33 0.896 -5.083 -4.805 1.00 0.00 N ATOM 468 CA ARG A 33 0.145 -6.333 -4.794 1.00 0.00 C ATOM 469 C ARG A 33 -0.408 -6.624 -3.402 1.00 0.00 C ATOM 470 O ARG A 33 -1.411 -7.322 -3.253 1.00 0.00 O ATOM 471 CB ARG A 33 1.032 -7.490 -5.255 1.00 0.00 C ATOM 472 CG ARG A 33 2.355 -7.576 -4.511 1.00 0.00 C ATOM 473 CD ARG A 33 3.018 -8.930 -4.709 1.00 0.00 C ATOM 474 NE ARG A 33 4.230 -8.834 -5.519 1.00 0.00 N ATOM 475 CZ ARG A 33 4.225 -8.793 -6.847 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.078 -8.839 -7.510 1.00 0.00 N ATOM 477 NH2 ARG A 33 5.369 -8.704 -7.513 1.00 0.00 N ATOM 0 H ARG A 33 1.904 -5.198 -4.909 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.693 -6.230 -5.484 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.490 -8.427 -5.125 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.231 -7.382 -6.321 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.022 -6.788 -4.861 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.188 -7.403 -3.448 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.265 -9.358 -3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.315 -9.611 -5.188 1.00 0.00 H new ATOM 0 HE ARG A 33 5.129 -8.796 -5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.197 -8.906 -7.001 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.077 -8.807 -8.530 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.253 -8.667 -7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.364 -8.673 -8.533 1.00 0.00 H new ATOM 491 N THR A 34 0.255 -6.084 -2.383 1.00 0.00 N ATOM 492 CA THR A 34 -0.168 -6.286 -1.004 1.00 0.00 C ATOM 493 C THR A 34 -1.422 -5.479 -0.688 1.00 0.00 C ATOM 494 O THR A 34 -2.194 -5.835 0.203 1.00 0.00 O ATOM 495 CB THR A 34 0.944 -5.894 -0.012 1.00 0.00 C ATOM 496 OG1 THR A 34 1.356 -4.543 -0.247 1.00 0.00 O ATOM 497 CG2 THR A 34 2.140 -6.825 -0.144 1.00 0.00 C ATOM 0 H THR A 34 1.087 -5.503 -2.488 1.00 0.00 H new ATOM 0 HA THR A 34 -0.386 -7.348 -0.894 1.00 0.00 H new ATOM 0 HB THR A 34 0.546 -5.981 0.999 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.891 -4.191 -1.035 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.912 -6.529 0.566 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.829 -7.849 0.064 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.537 -6.766 -1.157 1.00 0.00 H new ATOM 505 N HIS A 35 -1.620 -4.390 -1.425 1.00 0.00 N ATOM 506 CA HIS A 35 -2.783 -3.533 -1.224 1.00 0.00 C ATOM 507 C HIS A 35 -4.076 -4.303 -1.473 1.00 0.00 C ATOM 508 O HIS A 35 -4.521 -4.436 -2.613 1.00 0.00 O ATOM 509 CB HIS A 35 -2.713 -2.318 -2.151 1.00 0.00 C ATOM 510 CG HIS A 35 -2.103 -1.110 -1.509 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.747 -0.365 -0.543 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.901 -0.518 -1.699 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.967 0.633 -0.168 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.841 0.563 -0.854 1.00 0.00 N ATOM 0 H HIS A 35 -0.991 -4.081 -2.166 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.778 -3.193 -0.189 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.134 -2.580 -3.037 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.719 -2.071 -2.489 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.132 -0.836 -2.387 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.209 1.380 0.574 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.055 1.207 -0.770 1.00 0.00 H new