USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 14 CYS SG : rot -154:sc= 2.38 USER MOD Set 1.2: A 17 CYS SG : rot 137:sc= 0.646 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.57 K(o=0.92,f=-1.3) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -1.54! K(o=0.92!,f=-1.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.441 X(o=-0.44,f=-0.15) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.106 USER MOD Single : A 24 SER OG : rot -96:sc= 0.222 USER MOD Single : A 26 HIS : no HD1:sc= -0.0185 X(o=-0.018,f=-0.00063) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.216 -8.541 0.746 1.00 0.00 N ATOM 118 CA LYS A 10 5.977 -9.215 0.344 1.00 0.00 C ATOM 119 C LYS A 10 5.616 -8.870 -1.103 1.00 0.00 C ATOM 120 O LYS A 10 5.982 -7.812 -1.614 1.00 0.00 O ATOM 121 CB LYS A 10 4.823 -8.871 1.300 1.00 0.00 C ATOM 122 CG LYS A 10 4.657 -9.879 2.429 1.00 0.00 C ATOM 123 CD LYS A 10 4.712 -9.211 3.796 1.00 0.00 C ATOM 124 CE LYS A 10 4.813 -10.240 4.915 1.00 0.00 C ATOM 125 NZ LYS A 10 5.510 -9.697 6.112 1.00 0.00 N ATOM 0 HA LYS A 10 6.145 -10.290 0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.996 -7.883 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.894 -8.815 0.732 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.705 -10.398 2.316 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.441 -10.633 2.361 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.569 -8.539 3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.820 -8.601 3.940 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.813 -10.569 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.347 -11.118 4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.557 -10.430 6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.474 -9.407 5.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.987 -8.874 6.475 1.00 0.00 H new ATOM 139 N PRO A 11 5.001 -9.814 -1.833 1.00 0.00 N ATOM 140 CA PRO A 11 4.671 -9.631 -3.254 1.00 0.00 C ATOM 141 C PRO A 11 3.703 -8.472 -3.490 1.00 0.00 C ATOM 142 O PRO A 11 3.551 -7.991 -4.615 1.00 0.00 O ATOM 143 CB PRO A 11 4.018 -10.962 -3.652 1.00 0.00 C ATOM 144 CG PRO A 11 3.614 -11.591 -2.363 1.00 0.00 C ATOM 145 CD PRO A 11 4.644 -11.160 -1.362 1.00 0.00 C ATOM 0 HA PRO A 11 5.556 -9.384 -3.840 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.157 -10.801 -4.300 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.715 -11.596 -4.200 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.617 -11.266 -2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.583 -12.677 -2.450 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.243 -11.142 -0.349 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.505 -11.828 -1.352 1.00 0.00 H new ATOM 153 N PHE A 12 3.041 -8.032 -2.427 1.00 0.00 N ATOM 154 CA PHE A 12 2.077 -6.951 -2.523 1.00 0.00 C ATOM 155 C PHE A 12 2.478 -5.779 -1.641 1.00 0.00 C ATOM 156 O PHE A 12 1.913 -5.568 -0.574 1.00 0.00 O ATOM 157 CB PHE A 12 0.690 -7.449 -2.124 1.00 0.00 C ATOM 158 CG PHE A 12 0.228 -8.631 -2.927 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.021 -8.521 -4.292 1.00 0.00 C ATOM 160 CD2 PHE A 12 0.013 -9.852 -2.316 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.397 -9.610 -5.032 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.408 -10.944 -3.050 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.611 -10.823 -4.410 1.00 0.00 C ATOM 0 H PHE A 12 3.157 -8.411 -1.487 1.00 0.00 H new ATOM 0 HA PHE A 12 2.055 -6.609 -3.558 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.698 -7.717 -1.068 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.027 -6.637 -2.241 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.188 -7.574 -4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.176 -9.953 -1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.556 -9.512 -6.096 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.578 -11.891 -2.560 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.937 -11.676 -4.986 1.00 0.00 H new ATOM 173 N GLN A 13 3.438 -5.002 -2.107 1.00 0.00 N ATOM 174 CA GLN A 13 3.863 -3.811 -1.411 1.00 0.00 C ATOM 175 C GLN A 13 3.227 -2.590 -2.063 1.00 0.00 C ATOM 176 O GLN A 13 2.876 -2.629 -3.243 1.00 0.00 O ATOM 177 CB GLN A 13 5.379 -3.722 -1.465 1.00 0.00 C ATOM 178 CG GLN A 13 5.910 -3.276 -2.811 1.00 0.00 C ATOM 179 CD GLN A 13 6.336 -4.444 -3.677 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.907 -4.576 -4.820 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.185 -5.300 -3.141 1.00 0.00 N ATOM 0 H GLN A 13 3.941 -5.181 -2.976 1.00 0.00 H new ATOM 0 HA GLN A 13 3.548 -3.850 -0.368 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.722 -3.026 -0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.801 -4.697 -1.222 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.142 -2.703 -3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.759 -2.609 -2.661 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.520 -5.157 -2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.507 -6.104 -3.680 1.00 0.00 H new ATOM 190 N CYS A 14 3.095 -1.503 -1.313 1.00 0.00 N ATOM 191 CA CYS A 14 2.532 -0.286 -1.870 1.00 0.00 C ATOM 192 C CYS A 14 3.498 0.315 -2.882 1.00 0.00 C ATOM 193 O CYS A 14 4.666 0.534 -2.573 1.00 0.00 O ATOM 194 CB CYS A 14 2.210 0.754 -0.786 1.00 0.00 C ATOM 195 SG CYS A 14 1.598 2.323 -1.491 1.00 0.00 S ATOM 0 H CYS A 14 3.367 -1.441 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 14 1.596 -0.555 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.461 0.347 -0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.105 0.948 -0.195 1.00 0.00 H new ATOM 0 HG CYS A 14 1.856 3.297 -0.670 1.00 0.00 H new ATOM 200 N PRO A 15 3.028 0.601 -4.099 1.00 0.00 N ATOM 201 CA PRO A 15 3.865 1.193 -5.141 1.00 0.00 C ATOM 202 C PRO A 15 4.159 2.670 -4.887 1.00 0.00 C ATOM 203 O PRO A 15 4.883 3.306 -5.653 1.00 0.00 O ATOM 204 CB PRO A 15 3.028 1.020 -6.409 1.00 0.00 C ATOM 205 CG PRO A 15 1.618 0.984 -5.931 1.00 0.00 C ATOM 206 CD PRO A 15 1.650 0.355 -4.565 1.00 0.00 C ATOM 0 HA PRO A 15 4.845 0.719 -5.194 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.189 1.843 -7.105 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.291 0.102 -6.935 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.197 1.988 -5.887 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.992 0.406 -6.611 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.915 0.807 -3.899 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.427 -0.711 -4.610 1.00 0.00 H new ATOM 214 N ASP A 16 3.591 3.216 -3.816 1.00 0.00 N ATOM 215 CA ASP A 16 3.796 4.622 -3.486 1.00 0.00 C ATOM 216 C ASP A 16 4.573 4.775 -2.184 1.00 0.00 C ATOM 217 O ASP A 16 5.391 5.684 -2.039 1.00 0.00 O ATOM 218 CB ASP A 16 2.451 5.340 -3.375 1.00 0.00 C ATOM 219 CG ASP A 16 2.596 6.850 -3.335 1.00 0.00 C ATOM 220 OD1 ASP A 16 3.631 7.372 -3.803 1.00 0.00 O ATOM 221 OD2 ASP A 16 1.671 7.522 -2.842 1.00 0.00 O ATOM 0 H ASP A 16 2.989 2.710 -3.166 1.00 0.00 H new ATOM 0 HA ASP A 16 4.380 5.073 -4.288 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.824 5.061 -4.222 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.938 5.004 -2.474 1.00 0.00 H new ATOM 226 N CYS A 17 4.297 3.902 -1.226 1.00 0.00 N ATOM 227 CA CYS A 17 4.949 3.971 0.079 1.00 0.00 C ATOM 228 C CYS A 17 6.050 2.925 0.214 1.00 0.00 C ATOM 229 O CYS A 17 6.959 3.081 1.031 1.00 0.00 O ATOM 230 CB CYS A 17 3.931 3.794 1.205 1.00 0.00 C ATOM 231 SG CYS A 17 2.497 4.911 1.096 1.00 0.00 S ATOM 0 H CYS A 17 3.628 3.138 -1.325 1.00 0.00 H new ATOM 0 HA CYS A 17 5.403 4.959 0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.576 2.763 1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.431 3.955 2.160 1.00 0.00 H new ATOM 0 HG CYS A 17 1.409 4.246 1.349 1.00 0.00 H new ATOM 236 N ASP A 18 5.845 1.790 -0.448 1.00 0.00 N ATOM 237 CA ASP A 18 6.718 0.620 -0.320 1.00 0.00 C ATOM 238 C ASP A 18 6.508 -0.041 1.033 1.00 0.00 C ATOM 239 O ASP A 18 7.452 -0.292 1.783 1.00 0.00 O ATOM 240 CB ASP A 18 8.196 0.967 -0.534 1.00 0.00 C ATOM 241 CG ASP A 18 8.923 -0.090 -1.344 1.00 0.00 C ATOM 242 OD1 ASP A 18 8.342 -0.597 -2.325 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.087 -0.408 -1.017 1.00 0.00 O ATOM 0 H ASP A 18 5.066 1.652 -1.092 1.00 0.00 H new ATOM 0 HA ASP A 18 6.444 -0.081 -1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.272 1.928 -1.043 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.684 1.080 0.434 1.00 0.00 H new ATOM 248 N ARG A 19 5.245 -0.335 1.324 1.00 0.00 N ATOM 249 CA ARG A 19 4.873 -1.046 2.539 1.00 0.00 C ATOM 250 C ARG A 19 4.992 -2.546 2.305 1.00 0.00 C ATOM 251 O ARG A 19 5.727 -2.975 1.426 1.00 0.00 O ATOM 252 CB ARG A 19 3.448 -0.683 2.947 1.00 0.00 C ATOM 253 CG ARG A 19 3.385 0.445 3.955 1.00 0.00 C ATOM 254 CD ARG A 19 2.328 1.469 3.582 1.00 0.00 C ATOM 255 NE ARG A 19 0.996 1.083 4.048 1.00 0.00 N ATOM 256 CZ ARG A 19 0.634 1.041 5.337 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.445 1.505 6.277 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.564 0.585 5.684 1.00 0.00 N ATOM 0 H ARG A 19 4.456 -0.088 0.727 1.00 0.00 H new ATOM 0 HA ARG A 19 5.545 -0.756 3.346 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.884 -0.400 2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.961 -1.564 3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.167 0.039 4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.358 0.932 4.018 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.594 2.436 4.009 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.311 1.593 2.499 1.00 0.00 H new ATOM 0 HE ARG A 19 0.299 0.830 3.347 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.351 1.897 6.021 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.163 1.470 7.257 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.215 0.264 4.967 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.833 0.556 6.667 1.00 0.00 H new ATOM 272 N SER A 20 4.245 -3.349 3.047 1.00 0.00 N ATOM 273 CA SER A 20 4.275 -4.787 2.829 1.00 0.00 C ATOM 274 C SER A 20 2.978 -5.455 3.247 1.00 0.00 C ATOM 275 O SER A 20 2.547 -5.351 4.397 1.00 0.00 O ATOM 276 CB SER A 20 5.436 -5.428 3.580 1.00 0.00 C ATOM 277 OG SER A 20 6.089 -4.491 4.424 1.00 0.00 O ATOM 0 H SER A 20 3.622 -3.038 3.792 1.00 0.00 H new ATOM 0 HA SER A 20 4.407 -4.936 1.757 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.068 -6.263 4.177 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.151 -5.837 2.866 1.00 0.00 H new ATOM 0 HG SER A 20 6.828 -4.932 4.893 1.00 0.00 H new ATOM 283 N PHE A 21 2.389 -6.172 2.306 1.00 0.00 N ATOM 284 CA PHE A 21 1.172 -6.928 2.543 1.00 0.00 C ATOM 285 C PHE A 21 1.284 -8.277 1.850 1.00 0.00 C ATOM 286 O PHE A 21 1.727 -8.359 0.706 1.00 0.00 O ATOM 287 CB PHE A 21 -0.063 -6.179 2.017 1.00 0.00 C ATOM 288 CG PHE A 21 -0.059 -4.699 2.298 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.680 -3.833 1.508 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.791 -4.179 3.351 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.686 -2.480 1.760 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.788 -2.821 3.607 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.045 -1.973 2.813 1.00 0.00 C ATOM 0 H PHE A 21 2.743 -6.246 1.352 1.00 0.00 H new ATOM 0 HA PHE A 21 1.051 -7.063 3.618 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.134 -6.332 0.940 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.956 -6.619 2.461 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.258 -4.225 0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.370 -4.841 3.978 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.263 -1.816 1.133 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.367 -2.424 4.428 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.036 -0.912 3.016 1.00 0.00 H new ATOM 303 N SER A 22 0.895 -9.334 2.539 1.00 0.00 N ATOM 304 CA SER A 22 0.937 -10.667 1.962 1.00 0.00 C ATOM 305 C SER A 22 -0.348 -10.934 1.181 1.00 0.00 C ATOM 306 O SER A 22 -0.454 -11.907 0.433 1.00 0.00 O ATOM 307 CB SER A 22 1.108 -11.705 3.070 1.00 0.00 C ATOM 308 OG SER A 22 0.860 -11.128 4.345 1.00 0.00 O ATOM 0 H SER A 22 0.547 -9.297 3.497 1.00 0.00 H new ATOM 0 HA SER A 22 1.784 -10.738 1.280 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.424 -12.537 2.903 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.119 -12.112 3.040 1.00 0.00 H new ATOM 0 HG SER A 22 0.973 -11.810 5.040 1.00 0.00 H new ATOM 314 N ARG A 23 -1.325 -10.059 1.382 1.00 0.00 N ATOM 315 CA ARG A 23 -2.622 -10.175 0.731 1.00 0.00 C ATOM 316 C ARG A 23 -2.818 -9.078 -0.287 1.00 0.00 C ATOM 317 O ARG A 23 -2.603 -7.895 -0.012 1.00 0.00 O ATOM 318 CB ARG A 23 -3.748 -10.138 1.763 1.00 0.00 C ATOM 319 CG ARG A 23 -3.521 -11.052 2.953 1.00 0.00 C ATOM 320 CD ARG A 23 -4.708 -11.963 3.180 1.00 0.00 C ATOM 321 NE ARG A 23 -5.936 -11.212 3.429 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.450 -10.993 4.640 1.00 0.00 C ATOM 323 NH1 ARG A 23 -5.777 -11.340 5.729 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.616 -10.373 4.758 1.00 0.00 N ATOM 0 H ARG A 23 -1.240 -9.251 1.999 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.650 -11.134 0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.867 -9.115 2.120 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.683 -10.416 1.277 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.626 -11.652 2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.344 -10.453 3.846 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.845 -12.603 2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.505 -12.618 4.028 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.433 -10.830 2.624 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.860 -11.778 5.644 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.177 -11.169 6.652 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.117 -10.065 3.924 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.012 -10.204 5.682 1.00 0.00 H new ATOM 338 N SER A 24 -3.243 -9.498 -1.459 1.00 0.00 N ATOM 339 CA SER A 24 -3.487 -8.613 -2.571 1.00 0.00 C ATOM 340 C SER A 24 -4.618 -7.634 -2.260 1.00 0.00 C ATOM 341 O SER A 24 -4.658 -6.521 -2.788 1.00 0.00 O ATOM 342 CB SER A 24 -3.829 -9.475 -3.777 1.00 0.00 C ATOM 343 OG SER A 24 -4.070 -10.819 -3.375 1.00 0.00 O ATOM 0 H SER A 24 -3.431 -10.479 -1.666 1.00 0.00 H new ATOM 0 HA SER A 24 -2.601 -8.012 -2.774 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.710 -9.076 -4.279 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.011 -9.445 -4.497 1.00 0.00 H new ATOM 0 HG SER A 24 -3.253 -11.347 -3.492 1.00 0.00 H new ATOM 349 N ASP A 25 -5.511 -8.040 -1.372 1.00 0.00 N ATOM 350 CA ASP A 25 -6.616 -7.187 -0.959 1.00 0.00 C ATOM 351 C ASP A 25 -6.157 -6.195 0.099 1.00 0.00 C ATOM 352 O ASP A 25 -6.621 -5.056 0.144 1.00 0.00 O ATOM 353 CB ASP A 25 -7.766 -8.024 -0.410 1.00 0.00 C ATOM 354 CG ASP A 25 -9.032 -7.212 -0.220 1.00 0.00 C ATOM 355 OD1 ASP A 25 -9.445 -6.509 -1.168 1.00 0.00 O ATOM 356 OD2 ASP A 25 -9.622 -7.273 0.879 1.00 0.00 O ATOM 0 H ASP A 25 -5.493 -8.955 -0.922 1.00 0.00 H new ATOM 0 HA ASP A 25 -6.964 -6.639 -1.835 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.967 -8.851 -1.091 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.471 -8.461 0.544 1.00 0.00 H new ATOM 361 N HIS A 26 -5.206 -6.632 0.920 1.00 0.00 N ATOM 362 CA HIS A 26 -4.642 -5.788 1.969 1.00 0.00 C ATOM 363 C HIS A 26 -3.940 -4.580 1.366 1.00 0.00 C ATOM 364 O HIS A 26 -4.056 -3.467 1.879 1.00 0.00 O ATOM 365 CB HIS A 26 -3.664 -6.586 2.834 1.00 0.00 C ATOM 366 CG HIS A 26 -4.221 -6.959 4.172 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.516 -6.835 5.349 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.433 -7.450 4.515 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.270 -7.230 6.356 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.439 -7.609 5.878 1.00 0.00 N ATOM 0 H HIS A 26 -4.808 -7.570 0.878 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.460 -5.438 2.599 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.377 -7.493 2.302 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.756 -6.000 2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.246 -7.675 3.841 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.979 -7.241 7.396 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.220 -7.962 6.431 1.00 0.00 H new ATOM 379 N LEU A 27 -3.292 -4.791 0.223 1.00 0.00 N ATOM 380 CA LEU A 27 -2.681 -3.698 -0.523 1.00 0.00 C ATOM 381 C LEU A 27 -3.726 -2.632 -0.826 1.00 0.00 C ATOM 382 O LEU A 27 -3.593 -1.473 -0.425 1.00 0.00 O ATOM 383 CB LEU A 27 -2.101 -4.203 -1.846 1.00 0.00 C ATOM 384 CG LEU A 27 -1.110 -3.255 -2.535 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.536 -2.241 -1.557 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.002 -4.030 -3.217 1.00 0.00 C ATOM 0 H LEU A 27 -3.177 -5.710 -0.205 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.880 -3.279 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.601 -5.154 -1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.925 -4.402 -2.532 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.661 -2.705 -3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.162 -1.586 -2.079 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.345 -1.646 -1.134 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.013 -2.764 -0.756 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.686 -3.334 -3.697 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.537 -4.621 -2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.431 -4.693 -3.968 1.00 0.00 H new ATOM 398 N ALA A 28 -4.750 -3.047 -1.563 1.00 0.00 N ATOM 399 CA ALA A 28 -5.824 -2.159 -1.985 1.00 0.00 C ATOM 400 C ALA A 28 -6.475 -1.453 -0.799 1.00 0.00 C ATOM 401 O ALA A 28 -6.828 -0.283 -0.898 1.00 0.00 O ATOM 402 CB ALA A 28 -6.866 -2.934 -2.776 1.00 0.00 C ATOM 0 H ALA A 28 -4.858 -4.009 -1.884 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.387 -1.392 -2.624 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.664 -2.259 -3.086 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.400 -3.374 -3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.282 -3.725 -2.152 1.00 0.00 H new ATOM 408 N LEU A 29 -6.612 -2.163 0.321 1.00 0.00 N ATOM 409 CA LEU A 29 -7.199 -1.592 1.533 1.00 0.00 C ATOM 410 C LEU A 29 -6.475 -0.318 1.949 1.00 0.00 C ATOM 411 O LEU A 29 -7.102 0.724 2.149 1.00 0.00 O ATOM 412 CB LEU A 29 -7.161 -2.600 2.676 1.00 0.00 C ATOM 413 CG LEU A 29 -8.165 -3.743 2.568 1.00 0.00 C ATOM 414 CD1 LEU A 29 -7.978 -4.716 3.714 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.585 -3.204 2.547 1.00 0.00 C ATOM 0 H LEU A 29 -6.324 -3.137 0.414 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.237 -1.344 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.158 -3.023 2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.337 -2.070 3.612 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.989 -4.274 1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.701 -5.527 3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.968 -5.125 3.683 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.130 -4.197 4.660 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.288 -4.033 2.470 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.777 -2.650 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.710 -2.541 1.691 1.00 0.00 H new ATOM 427 N HIS A 30 -5.153 -0.394 2.015 1.00 0.00 N ATOM 428 CA HIS A 30 -4.335 0.768 2.340 1.00 0.00 C ATOM 429 C HIS A 30 -4.348 1.760 1.184 1.00 0.00 C ATOM 430 O HIS A 30 -4.289 2.975 1.383 1.00 0.00 O ATOM 431 CB HIS A 30 -2.889 0.335 2.647 1.00 0.00 C ATOM 432 CG HIS A 30 -1.855 1.402 2.392 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.681 2.507 3.190 1.00 0.00 N ATOM 434 CD2 HIS A 30 -0.956 1.530 1.378 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.713 3.260 2.648 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.235 2.713 1.545 1.00 0.00 N ATOM 0 H HIS A 30 -4.623 -1.249 1.848 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.752 1.250 3.224 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.828 0.028 3.691 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.648 -0.540 2.043 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.197 2.717 4.044 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.822 0.826 0.570 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.368 4.196 3.061 1.00 0.00 H new ATOM 444 N ARG A 31 -4.360 1.229 -0.028 1.00 0.00 N ATOM 445 CA ARG A 31 -4.250 2.051 -1.216 1.00 0.00 C ATOM 446 C ARG A 31 -5.545 2.797 -1.502 1.00 0.00 C ATOM 447 O ARG A 31 -5.592 3.646 -2.388 1.00 0.00 O ATOM 448 CB ARG A 31 -3.856 1.203 -2.422 1.00 0.00 C ATOM 449 CG ARG A 31 -2.395 0.785 -2.406 1.00 0.00 C ATOM 450 CD ARG A 31 -1.857 0.546 -3.808 1.00 0.00 C ATOM 451 NE ARG A 31 -1.643 1.795 -4.534 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.375 2.186 -5.579 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.402 1.455 -5.991 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.083 3.322 -6.198 1.00 0.00 N ATOM 0 H ARG A 31 -4.445 0.229 -0.212 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.470 2.789 -1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.482 0.311 -2.452 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.057 1.764 -3.334 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.802 1.558 -1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.284 -0.124 -1.815 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.917 -0.003 -3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.556 -0.080 -4.362 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.888 2.406 -4.223 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.637 0.588 -5.508 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.957 1.760 -6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.302 3.893 -5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.640 3.625 -6.997 1.00 0.00 H new ATOM 468 N LYS A 32 -6.575 2.526 -0.709 1.00 0.00 N ATOM 469 CA LYS A 32 -7.845 3.228 -0.840 1.00 0.00 C ATOM 470 C LYS A 32 -7.653 4.710 -0.554 1.00 0.00 C ATOM 471 O LYS A 32 -8.336 5.557 -1.126 1.00 0.00 O ATOM 472 CB LYS A 32 -8.881 2.645 0.119 1.00 0.00 C ATOM 473 CG LYS A 32 -9.962 1.830 -0.567 1.00 0.00 C ATOM 474 CD LYS A 32 -9.725 0.341 -0.391 1.00 0.00 C ATOM 475 CE LYS A 32 -10.004 -0.417 -1.677 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.998 -1.502 -1.481 1.00 0.00 N ATOM 0 H LYS A 32 -6.555 1.825 0.032 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.205 3.103 -1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.373 2.015 0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.349 3.459 0.672 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.936 2.096 -0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.985 2.074 -1.629 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.694 0.169 -0.081 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.365 -0.040 0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.370 0.277 -2.434 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.074 -0.842 -2.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.158 -1.993 -2.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.639 -2.179 -0.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.894 -1.095 -1.144 1.00 0.00 H new ATOM 490 N ARG A 33 -6.657 5.015 0.268 1.00 0.00 N ATOM 491 CA ARG A 33 -6.323 6.393 0.596 1.00 0.00 C ATOM 492 C ARG A 33 -5.521 7.038 -0.529 1.00 0.00 C ATOM 493 O ARG A 33 -5.386 8.257 -0.589 1.00 0.00 O ATOM 494 CB ARG A 33 -5.533 6.453 1.904 1.00 0.00 C ATOM 495 CG ARG A 33 -6.258 5.820 3.082 1.00 0.00 C ATOM 496 CD ARG A 33 -5.295 5.092 4.009 1.00 0.00 C ATOM 497 NE ARG A 33 -4.172 5.939 4.411 1.00 0.00 N ATOM 498 CZ ARG A 33 -4.141 6.653 5.538 1.00 0.00 C ATOM 499 NH1 ARG A 33 -5.131 6.556 6.419 1.00 0.00 N ATOM 500 NH2 ARG A 33 -3.103 7.442 5.796 1.00 0.00 N ATOM 0 H ARG A 33 -6.063 4.321 0.722 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.253 6.947 0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.576 5.950 1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.315 7.495 2.140 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.788 6.592 3.641 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.009 5.120 2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.831 4.756 4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.916 4.201 3.509 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.363 5.987 3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.918 5.934 6.235 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.104 7.103 7.279 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.330 7.502 5.133 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.079 7.988 6.657 1.00 0.00 H new ATOM 514 N HIS A 34 -5.063 6.218 -1.462 1.00 0.00 N ATOM 515 CA HIS A 34 -4.339 6.713 -2.625 1.00 0.00 C ATOM 516 C HIS A 34 -5.296 6.901 -3.788 1.00 0.00 C ATOM 517 O HIS A 34 -4.924 7.421 -4.840 1.00 0.00 O ATOM 518 CB HIS A 34 -3.228 5.744 -3.027 1.00 0.00 C ATOM 519 CG HIS A 34 -2.128 5.629 -2.024 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.372 6.687 -1.582 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.649 4.536 -1.390 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.468 6.210 -0.713 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.597 4.901 -0.563 1.00 0.00 N ATOM 0 H HIS A 34 -5.179 5.205 -1.437 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.888 7.671 -2.365 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.662 4.757 -3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.806 6.067 -3.979 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.028 3.532 -1.509 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.268 6.814 -0.203 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.040 4.290 0.035 1.00 0.00 H new