USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 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 -155:sc= 1.92 USER MOD Set 1.2: A 17 CYS SG : rot 136:sc= 0.663 USER MOD Set 1.3: A 30 HIS : no HE2:sc= -0.248 K(o=-0.97,f=-3.5) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -3.31! K(o=-0.97!,f=-2) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.124 F(o=-1.2,f=-0.12) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 74:sc= 0.12 USER MOD Single : A 24 SER OG : rot -94:sc= 0.541 USER MOD Single : A 26 HIS :FLIP no HE2:sc= 0.197 F(o=-0.74,f=0.2) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 10 7.297 -8.522 1.076 1.00 0.00 N ATOM 118 CA LYS A 10 6.030 -9.200 0.785 1.00 0.00 C ATOM 119 C LYS A 10 5.662 -9.079 -0.700 1.00 0.00 C ATOM 120 O LYS A 10 6.108 -8.164 -1.393 1.00 0.00 O ATOM 121 CB LYS A 10 4.907 -8.662 1.676 1.00 0.00 C ATOM 122 CG LYS A 10 4.527 -9.613 2.799 1.00 0.00 C ATOM 123 CD LYS A 10 4.436 -8.899 4.134 1.00 0.00 C ATOM 124 CE LYS A 10 5.720 -9.053 4.927 1.00 0.00 C ATOM 125 NZ LYS A 10 5.814 -10.377 5.598 1.00 0.00 N ATOM 0 HA LYS A 10 6.159 -10.259 1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.217 -7.709 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.028 -8.465 1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.569 -10.081 2.571 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.265 -10.413 2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.231 -7.841 3.970 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.601 -9.300 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.573 -8.924 4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.779 -8.264 5.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.707 -10.435 6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.015 -10.491 6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.785 -11.131 4.883 1.00 0.00 H new ATOM 139 N PRO A 11 4.962 -10.086 -1.245 1.00 0.00 N ATOM 140 CA PRO A 11 4.623 -10.141 -2.674 1.00 0.00 C ATOM 141 C PRO A 11 3.809 -8.934 -3.147 1.00 0.00 C ATOM 142 O PRO A 11 3.766 -8.641 -4.342 1.00 0.00 O ATOM 143 CB PRO A 11 3.791 -11.424 -2.806 1.00 0.00 C ATOM 144 CG PRO A 11 3.379 -11.766 -1.415 1.00 0.00 C ATOM 145 CD PRO A 11 4.491 -11.283 -0.535 1.00 0.00 C ATOM 0 HA PRO A 11 5.522 -10.130 -3.290 1.00 0.00 H new ATOM 0 HB2 PRO A 11 2.923 -11.267 -3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.375 -12.228 -3.253 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.436 -11.284 -1.156 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.229 -12.840 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.140 -11.047 0.470 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.279 -12.029 -0.430 1.00 0.00 H new ATOM 153 N PHE A 12 3.151 -8.250 -2.218 1.00 0.00 N ATOM 154 CA PHE A 12 2.321 -7.106 -2.553 1.00 0.00 C ATOM 155 C PHE A 12 2.702 -5.889 -1.721 1.00 0.00 C ATOM 156 O PHE A 12 2.188 -5.686 -0.627 1.00 0.00 O ATOM 157 CB PHE A 12 0.848 -7.441 -2.331 1.00 0.00 C ATOM 158 CG PHE A 12 0.333 -8.498 -3.266 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.202 -8.242 -4.621 1.00 0.00 C ATOM 160 CD2 PHE A 12 -0.012 -9.753 -2.790 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.264 -9.216 -5.484 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.480 -10.729 -3.646 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.606 -10.462 -4.995 1.00 0.00 C ATOM 0 H PHE A 12 3.179 -8.472 -1.223 1.00 0.00 H new ATOM 0 HA PHE A 12 2.484 -6.869 -3.604 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.709 -7.776 -1.303 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.254 -6.536 -2.454 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.467 -7.269 -5.008 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.087 -9.970 -1.737 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.361 -9.003 -6.538 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.748 -11.702 -3.261 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.971 -11.225 -5.666 1.00 0.00 H new ATOM 173 N GLN A 13 3.609 -5.092 -2.242 1.00 0.00 N ATOM 174 CA GLN A 13 4.041 -3.884 -1.573 1.00 0.00 C ATOM 175 C GLN A 13 3.351 -2.671 -2.185 1.00 0.00 C ATOM 176 O GLN A 13 2.974 -2.700 -3.359 1.00 0.00 O ATOM 177 CB GLN A 13 5.552 -3.763 -1.703 1.00 0.00 C ATOM 178 CG GLN A 13 6.017 -3.463 -3.115 1.00 0.00 C ATOM 179 CD GLN A 13 6.790 -4.609 -3.751 1.00 0.00 C ATOM 180 OE1 GLN A 13 6.488 -5.842 -3.360 1.00 0.00 O flip ATOM 181 NE2 GLN A 13 7.648 -4.388 -4.601 1.00 0.00 N flip ATOM 0 H GLN A 13 4.066 -5.262 -3.138 1.00 0.00 H new ATOM 0 HA GLN A 13 3.772 -3.929 -0.518 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.904 -2.974 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.013 -4.692 -1.367 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.150 -3.231 -3.734 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.646 -2.573 -3.101 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.856 -3.429 -4.879 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.153 -5.164 -5.029 1.00 0.00 H new ATOM 190 N CYS A 14 3.207 -1.600 -1.412 1.00 0.00 N ATOM 191 CA CYS A 14 2.600 -0.387 -1.935 1.00 0.00 C ATOM 192 C CYS A 14 3.536 0.273 -2.940 1.00 0.00 C ATOM 193 O CYS A 14 4.722 0.451 -2.667 1.00 0.00 O ATOM 194 CB CYS A 14 2.255 0.620 -0.832 1.00 0.00 C ATOM 195 SG CYS A 14 1.610 2.185 -1.514 1.00 0.00 S ATOM 0 H CYS A 14 3.498 -1.549 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 14 1.669 -0.682 -2.419 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.514 0.184 -0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.144 0.823 -0.236 1.00 0.00 H new ATOM 0 HG CYS A 14 1.833 3.150 -0.672 1.00 0.00 H new ATOM 200 N PRO A 15 3.012 0.658 -4.107 1.00 0.00 N ATOM 201 CA PRO A 15 3.799 1.322 -5.142 1.00 0.00 C ATOM 202 C PRO A 15 4.062 2.798 -4.835 1.00 0.00 C ATOM 203 O PRO A 15 4.786 3.471 -5.570 1.00 0.00 O ATOM 204 CB PRO A 15 2.928 1.184 -6.385 1.00 0.00 C ATOM 205 CG PRO A 15 1.534 1.136 -5.864 1.00 0.00 C ATOM 206 CD PRO A 15 1.609 0.458 -4.522 1.00 0.00 C ATOM 0 HA PRO A 15 4.790 0.879 -5.241 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.069 2.026 -7.063 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.174 0.281 -6.943 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.119 2.140 -5.770 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.884 0.584 -6.543 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.914 0.902 -3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.360 -0.601 -4.594 1.00 0.00 H new ATOM 214 N ASP A 16 3.456 3.313 -3.767 1.00 0.00 N ATOM 215 CA ASP A 16 3.632 4.719 -3.404 1.00 0.00 C ATOM 216 C ASP A 16 4.411 4.859 -2.103 1.00 0.00 C ATOM 217 O ASP A 16 5.130 5.840 -1.899 1.00 0.00 O ATOM 218 CB ASP A 16 2.273 5.410 -3.265 1.00 0.00 C ATOM 219 CG ASP A 16 2.365 6.920 -3.387 1.00 0.00 C ATOM 220 OD1 ASP A 16 3.066 7.410 -4.300 1.00 0.00 O ATOM 221 OD2 ASP A 16 1.715 7.626 -2.589 1.00 0.00 O ATOM 0 H ASP A 16 2.845 2.785 -3.143 1.00 0.00 H new ATOM 0 HA ASP A 16 4.200 5.197 -4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.597 5.029 -4.030 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.838 5.154 -2.299 1.00 0.00 H new ATOM 226 N CYS A 17 4.225 3.908 -1.199 1.00 0.00 N ATOM 227 CA CYS A 17 4.873 3.964 0.105 1.00 0.00 C ATOM 228 C CYS A 17 6.004 2.947 0.224 1.00 0.00 C ATOM 229 O CYS A 17 6.941 3.152 1.001 1.00 0.00 O ATOM 230 CB CYS A 17 3.855 3.744 1.219 1.00 0.00 C ATOM 231 SG CYS A 17 2.378 4.797 1.087 1.00 0.00 S ATOM 0 H CYS A 17 3.633 3.090 -1.343 1.00 0.00 H new ATOM 0 HA CYS A 17 5.307 4.959 0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.546 2.699 1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.336 3.929 2.179 1.00 0.00 H new ATOM 0 HG CYS A 17 1.315 4.082 1.307 1.00 0.00 H new ATOM 236 N ASP A 18 5.835 1.809 -0.456 1.00 0.00 N ATOM 237 CA ASP A 18 6.775 0.683 -0.381 1.00 0.00 C ATOM 238 C ASP A 18 6.540 -0.115 0.894 1.00 0.00 C ATOM 239 O ASP A 18 7.479 -0.558 1.555 1.00 0.00 O ATOM 240 CB ASP A 18 8.234 1.151 -0.469 1.00 0.00 C ATOM 241 CG ASP A 18 9.163 0.098 -1.033 1.00 0.00 C ATOM 242 OD1 ASP A 18 8.809 -0.531 -2.055 1.00 0.00 O ATOM 243 OD2 ASP A 18 10.264 -0.087 -0.468 1.00 0.00 O ATOM 0 H ASP A 18 5.042 1.641 -1.075 1.00 0.00 H new ATOM 0 HA ASP A 18 6.591 0.038 -1.240 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.286 2.044 -1.092 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.578 1.436 0.525 1.00 0.00 H new ATOM 248 N ARG A 19 5.264 -0.300 1.226 1.00 0.00 N ATOM 249 CA ARG A 19 4.866 -1.077 2.399 1.00 0.00 C ATOM 250 C ARG A 19 5.004 -2.571 2.116 1.00 0.00 C ATOM 251 O ARG A 19 5.720 -2.964 1.200 1.00 0.00 O ATOM 252 CB ARG A 19 3.425 -0.753 2.793 1.00 0.00 C ATOM 253 CG ARG A 19 3.065 0.715 2.651 1.00 0.00 C ATOM 254 CD ARG A 19 2.417 1.254 3.910 1.00 0.00 C ATOM 255 NE ARG A 19 1.065 0.727 4.107 1.00 0.00 N ATOM 256 CZ ARG A 19 0.617 0.269 5.280 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.439 0.177 6.316 1.00 0.00 N ATOM 258 NH2 ARG A 19 -0.648 -0.111 5.412 1.00 0.00 N ATOM 0 H ARG A 19 4.482 0.081 0.694 1.00 0.00 H new ATOM 0 HA ARG A 19 5.524 -0.810 3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.748 -1.345 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.264 -1.058 3.827 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.963 1.291 2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.386 0.844 1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.034 0.998 4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.377 2.342 3.858 1.00 0.00 H new ATOM 0 HE ARG A 19 0.432 0.708 3.307 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.415 0.456 6.219 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.095 -0.173 7.210 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.283 -0.054 4.616 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.985 -0.460 6.309 1.00 0.00 H new ATOM 272 N SER A 20 4.304 -3.406 2.871 1.00 0.00 N ATOM 273 CA SER A 20 4.369 -4.842 2.637 1.00 0.00 C ATOM 274 C SER A 20 3.080 -5.549 3.033 1.00 0.00 C ATOM 275 O SER A 20 2.666 -5.525 4.194 1.00 0.00 O ATOM 276 CB SER A 20 5.537 -5.456 3.397 1.00 0.00 C ATOM 277 OG SER A 20 6.009 -4.582 4.409 1.00 0.00 O ATOM 0 H SER A 20 3.695 -3.121 3.638 1.00 0.00 H new ATOM 0 HA SER A 20 4.514 -4.980 1.565 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.226 -6.400 3.845 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.346 -5.683 2.703 1.00 0.00 H new ATOM 0 HG SER A 20 6.757 -5.003 4.882 1.00 0.00 H new ATOM 283 N PHE A 21 2.472 -6.206 2.062 1.00 0.00 N ATOM 284 CA PHE A 21 1.248 -6.958 2.278 1.00 0.00 C ATOM 285 C PHE A 21 1.361 -8.323 1.615 1.00 0.00 C ATOM 286 O PHE A 21 1.943 -8.455 0.538 1.00 0.00 O ATOM 287 CB PHE A 21 0.037 -6.202 1.716 1.00 0.00 C ATOM 288 CG PHE A 21 -0.013 -4.758 2.114 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.753 -3.814 1.450 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.826 -4.343 3.154 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.710 -2.487 1.814 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.873 -3.016 3.523 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.103 -2.088 2.852 1.00 0.00 C ATOM 0 H PHE A 21 2.812 -6.234 1.101 1.00 0.00 H new ATOM 0 HA PHE A 21 1.104 -7.086 3.351 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.052 -6.269 0.628 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.875 -6.694 2.053 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.392 -4.123 0.636 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.430 -5.066 3.682 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.312 -1.761 1.287 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.511 -2.703 4.336 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.138 -1.048 3.141 1.00 0.00 H new ATOM 303 N SER A 22 0.827 -9.336 2.269 1.00 0.00 N ATOM 304 CA SER A 22 0.851 -10.682 1.727 1.00 0.00 C ATOM 305 C SER A 22 -0.347 -10.881 0.804 1.00 0.00 C ATOM 306 O SER A 22 -0.342 -11.738 -0.081 1.00 0.00 O ATOM 307 CB SER A 22 0.825 -11.695 2.870 1.00 0.00 C ATOM 308 OG SER A 22 0.600 -11.044 4.114 1.00 0.00 O ATOM 0 H SER A 22 0.371 -9.253 3.177 1.00 0.00 H new ATOM 0 HA SER A 22 1.764 -10.831 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.041 -12.431 2.692 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.770 -12.237 2.903 1.00 0.00 H new ATOM 0 HG SER A 22 -0.338 -10.766 4.173 1.00 0.00 H new ATOM 314 N ARG A 23 -1.356 -10.043 1.003 1.00 0.00 N ATOM 315 CA ARG A 23 -2.562 -10.065 0.193 1.00 0.00 C ATOM 316 C ARG A 23 -2.718 -8.768 -0.557 1.00 0.00 C ATOM 317 O ARG A 23 -2.619 -7.680 0.019 1.00 0.00 O ATOM 318 CB ARG A 23 -3.792 -10.299 1.071 1.00 0.00 C ATOM 319 CG ARG A 23 -3.718 -11.562 1.907 1.00 0.00 C ATOM 320 CD ARG A 23 -4.986 -11.771 2.726 1.00 0.00 C ATOM 321 NE ARG A 23 -6.205 -11.490 1.964 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.847 -12.396 1.223 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.373 -13.633 1.120 1.00 0.00 N ATOM 324 NH2 ARG A 23 -7.971 -12.070 0.597 1.00 0.00 N ATOM 0 H ARG A 23 -1.359 -9.329 1.732 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.474 -10.882 -0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.922 -9.443 1.734 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.676 -10.347 0.436 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.560 -12.421 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.858 -11.506 2.575 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.016 -12.800 3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.956 -11.127 3.605 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.586 -10.545 2.002 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.516 -13.893 1.608 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.866 -14.323 0.553 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.346 -11.125 0.681 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.460 -12.764 0.031 1.00 0.00 H new ATOM 338 N SER A 24 -3.051 -8.900 -1.821 1.00 0.00 N ATOM 339 CA SER A 24 -3.331 -7.768 -2.665 1.00 0.00 C ATOM 340 C SER A 24 -4.582 -7.047 -2.165 1.00 0.00 C ATOM 341 O SER A 24 -4.708 -5.827 -2.283 1.00 0.00 O ATOM 342 CB SER A 24 -3.523 -8.276 -4.082 1.00 0.00 C ATOM 343 OG SER A 24 -3.761 -9.674 -4.085 1.00 0.00 O ATOM 0 H SER A 24 -3.135 -9.801 -2.292 1.00 0.00 H new ATOM 0 HA SER A 24 -2.507 -7.055 -2.643 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.361 -7.758 -4.549 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.638 -8.051 -4.677 1.00 0.00 H new ATOM 0 HG SER A 24 -2.916 -10.149 -4.226 1.00 0.00 H new ATOM 349 N ASP A 25 -5.455 -7.814 -1.522 1.00 0.00 N ATOM 350 CA ASP A 25 -6.645 -7.282 -0.889 1.00 0.00 C ATOM 351 C ASP A 25 -6.263 -6.313 0.226 1.00 0.00 C ATOM 352 O ASP A 25 -6.800 -5.210 0.315 1.00 0.00 O ATOM 353 CB ASP A 25 -7.480 -8.446 -0.348 1.00 0.00 C ATOM 354 CG ASP A 25 -7.924 -8.274 1.092 1.00 0.00 C ATOM 355 OD1 ASP A 25 -8.944 -7.596 1.327 1.00 0.00 O ATOM 356 OD2 ASP A 25 -7.266 -8.847 1.988 1.00 0.00 O ATOM 0 H ASP A 25 -5.353 -8.824 -1.428 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.237 -6.728 -1.617 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.362 -8.569 -0.976 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.899 -9.365 -0.430 1.00 0.00 H new ATOM 361 N HIS A 26 -5.258 -6.694 1.009 1.00 0.00 N ATOM 362 CA HIS A 26 -4.757 -5.847 2.082 1.00 0.00 C ATOM 363 C HIS A 26 -4.045 -4.629 1.518 1.00 0.00 C ATOM 364 O HIS A 26 -4.188 -3.521 2.040 1.00 0.00 O ATOM 365 CB HIS A 26 -3.819 -6.635 2.994 1.00 0.00 C ATOM 366 CG HIS A 26 -4.478 -7.093 4.253 1.00 0.00 C ATOM 367 ND1 HIS A 26 -5.667 -7.706 4.452 1.00 0.00 N flip ATOM 368 CD2 HIS A 26 -3.923 -6.923 5.501 1.00 0.00 C flip ATOM 369 CE1 HIS A 26 -5.806 -7.892 5.805 1.00 0.00 C flip ATOM 370 NE2 HIS A 26 -4.737 -7.413 6.413 1.00 0.00 N flip ATOM 0 H HIS A 26 -4.774 -7.587 0.918 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.608 -5.506 2.671 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.439 -7.502 2.453 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.959 -6.014 3.246 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -6.335 -7.979 3.732 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.968 -6.460 5.701 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.652 -8.355 6.292 1.00 0.00 H new ATOM 379 N LEU A 27 -3.364 -4.823 0.394 1.00 0.00 N ATOM 380 CA LEU A 27 -2.746 -3.718 -0.329 1.00 0.00 C ATOM 381 C LEU A 27 -3.802 -2.667 -0.655 1.00 0.00 C ATOM 382 O LEU A 27 -3.682 -1.505 -0.261 1.00 0.00 O ATOM 383 CB LEU A 27 -2.117 -4.210 -1.635 1.00 0.00 C ATOM 384 CG LEU A 27 -1.166 -3.227 -2.332 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.661 -2.158 -1.374 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.005 -3.959 -2.974 1.00 0.00 C ATOM 0 H LEU A 27 -3.226 -5.737 -0.037 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.968 -3.287 0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.570 -5.130 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.918 -4.464 -2.329 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.735 -2.727 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.009 -1.481 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.506 -1.595 -0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.123 -2.631 -0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.654 -3.240 -3.461 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.551 -4.501 -2.209 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.384 -4.664 -3.714 1.00 0.00 H new ATOM 398 N ALA A 28 -4.825 -3.095 -1.387 1.00 0.00 N ATOM 399 CA ALA A 28 -5.911 -2.218 -1.804 1.00 0.00 C ATOM 400 C ALA A 28 -6.570 -1.528 -0.612 1.00 0.00 C ATOM 401 O ALA A 28 -6.954 -0.363 -0.701 1.00 0.00 O ATOM 402 CB ALA A 28 -6.942 -3.001 -2.600 1.00 0.00 C ATOM 0 H ALA A 28 -4.924 -4.058 -1.707 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.485 -1.441 -2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.748 -2.334 -2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.470 -3.429 -3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.348 -3.802 -1.982 1.00 0.00 H new ATOM 408 N LEU A 29 -6.678 -2.243 0.508 1.00 0.00 N ATOM 409 CA LEU A 29 -7.259 -1.683 1.724 1.00 0.00 C ATOM 410 C LEU A 29 -6.484 -0.450 2.174 1.00 0.00 C ATOM 411 O LEU A 29 -7.071 0.575 2.518 1.00 0.00 O ATOM 412 CB LEU A 29 -7.280 -2.720 2.845 1.00 0.00 C ATOM 413 CG LEU A 29 -8.217 -3.906 2.619 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.056 -4.927 3.732 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.662 -3.438 2.526 1.00 0.00 C ATOM 0 H LEU A 29 -6.370 -3.211 0.596 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.285 -1.391 1.499 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.268 -3.099 2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.566 -2.223 3.772 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.951 -4.380 1.674 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.730 -5.766 3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.027 -5.286 3.750 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.295 -4.463 4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.313 -4.297 2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -9.943 -2.938 3.453 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.766 -2.743 1.693 1.00 0.00 H new ATOM 427 N HIS A 30 -5.165 -0.532 2.100 1.00 0.00 N ATOM 428 CA HIS A 30 -4.315 0.602 2.432 1.00 0.00 C ATOM 429 C HIS A 30 -4.356 1.639 1.310 1.00 0.00 C ATOM 430 O HIS A 30 -4.199 2.841 1.543 1.00 0.00 O ATOM 431 CB HIS A 30 -2.867 0.131 2.676 1.00 0.00 C ATOM 432 CG HIS A 30 -1.823 1.177 2.406 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.562 2.231 3.246 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.003 1.341 1.333 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.620 2.990 2.673 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.244 2.495 1.507 1.00 0.00 N ATOM 0 H HIS A 30 -4.660 -1.370 1.813 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.688 1.064 3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.774 -0.200 3.711 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.668 -0.736 2.045 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.007 2.405 4.147 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.949 0.680 0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.218 3.893 3.109 1.00 0.00 H new ATOM 444 N ARG A 31 -4.448 1.154 0.083 1.00 0.00 N ATOM 445 CA ARG A 31 -4.338 2.013 -1.083 1.00 0.00 C ATOM 446 C ARG A 31 -5.627 2.786 -1.356 1.00 0.00 C ATOM 447 O ARG A 31 -5.704 3.539 -2.323 1.00 0.00 O ATOM 448 CB ARG A 31 -3.947 1.191 -2.311 1.00 0.00 C ATOM 449 CG ARG A 31 -2.492 0.755 -2.298 1.00 0.00 C ATOM 450 CD ARG A 31 -1.975 0.458 -3.695 1.00 0.00 C ATOM 451 NE ARG A 31 -1.832 1.668 -4.501 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.522 1.919 -5.615 1.00 0.00 C ATOM 453 NH1 ARG A 31 -3.451 1.067 -6.039 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.281 3.030 -6.296 1.00 0.00 N ATOM 0 H ARG A 31 -4.599 0.168 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.558 2.745 -0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.584 0.308 -2.368 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.136 1.779 -3.209 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.883 1.537 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.385 -0.133 -1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.011 -0.045 -3.624 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.657 -0.230 -4.194 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.159 2.369 -4.191 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.640 0.215 -5.512 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.974 1.266 -6.892 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.572 3.686 -5.968 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.804 3.229 -7.149 1.00 0.00 H new ATOM 468 N LYS A 32 -6.619 2.630 -0.484 1.00 0.00 N ATOM 469 CA LYS A 32 -7.883 3.352 -0.620 1.00 0.00 C ATOM 470 C LYS A 32 -7.648 4.855 -0.639 1.00 0.00 C ATOM 471 O LYS A 32 -8.249 5.585 -1.433 1.00 0.00 O ATOM 472 CB LYS A 32 -8.823 3.006 0.529 1.00 0.00 C ATOM 473 CG LYS A 32 -9.924 2.039 0.141 1.00 0.00 C ATOM 474 CD LYS A 32 -9.670 0.667 0.729 1.00 0.00 C ATOM 475 CE LYS A 32 -10.793 -0.295 0.399 1.00 0.00 C ATOM 476 NZ LYS A 32 -11.831 -0.310 1.461 1.00 0.00 N ATOM 0 H LYS A 32 -6.573 2.010 0.325 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.338 3.050 -1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.243 2.575 1.345 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.273 3.923 0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.885 2.417 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.985 1.968 -0.945 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.728 0.274 0.345 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.565 0.747 1.811 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.247 -0.012 -0.551 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.387 -1.299 0.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.584 -0.979 1.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.402 -0.604 2.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.235 0.643 1.565 1.00 0.00 H new ATOM 490 N ARG A 33 -6.755 5.308 0.231 1.00 0.00 N ATOM 491 CA ARG A 33 -6.432 6.724 0.335 1.00 0.00 C ATOM 492 C ARG A 33 -5.622 7.194 -0.867 1.00 0.00 C ATOM 493 O ARG A 33 -5.519 8.389 -1.134 1.00 0.00 O ATOM 494 CB ARG A 33 -5.659 6.999 1.627 1.00 0.00 C ATOM 495 CG ARG A 33 -6.364 7.962 2.566 1.00 0.00 C ATOM 496 CD ARG A 33 -5.701 7.983 3.933 1.00 0.00 C ATOM 497 NE ARG A 33 -6.479 7.249 4.931 1.00 0.00 N ATOM 498 CZ ARG A 33 -5.942 6.583 5.953 1.00 0.00 C ATOM 499 NH1 ARG A 33 -4.627 6.574 6.137 1.00 0.00 N ATOM 500 NH2 ARG A 33 -6.731 5.931 6.801 1.00 0.00 N ATOM 0 H ARG A 33 -6.239 4.711 0.878 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.369 7.281 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.491 6.056 2.147 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.679 7.403 1.375 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.353 8.965 2.138 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.409 7.672 2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.704 7.548 3.859 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.575 9.015 4.259 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.495 7.247 4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.018 7.080 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.225 6.061 6.922 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.742 5.942 6.668 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.325 5.420 7.585 1.00 0.00 H new ATOM 514 N HIS A 34 -5.100 6.243 -1.621 1.00 0.00 N ATOM 515 CA HIS A 34 -4.328 6.551 -2.816 1.00 0.00 C ATOM 516 C HIS A 34 -5.256 6.760 -4.005 1.00 0.00 C ATOM 517 O HIS A 34 -4.841 7.243 -5.060 1.00 0.00 O ATOM 518 CB HIS A 34 -3.334 5.427 -3.111 1.00 0.00 C ATOM 519 CG HIS A 34 -2.211 5.342 -2.121 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.410 6.400 -1.777 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.760 4.284 -1.401 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.517 5.967 -0.880 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.682 4.683 -0.616 1.00 0.00 N ATOM 0 H HIS A 34 -5.196 5.246 -1.427 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.771 7.472 -2.642 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.867 4.476 -3.125 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.918 5.574 -4.108 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.173 3.287 -1.432 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.243 6.588 -0.429 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -0.136 4.107 0.026 1.00 0.00 H new