USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 Single : P 9 THR OG1 : rot 180:sc= 0.25 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : P 12 GLN : amide:sc= 0.939 K(o=0.94,f=-4.8!) USER MOD Single : P 14 GLN : amide:sc= 0.837 K(o=0.84,f=-0.027) USER MOD Single : P 19 THR OG1 : rot 180:sc= 0 USER MOD Single : P 21 GLN : amide:sc= 0.93 K(o=0.93,f=-0.038) USER MOD Single : P 23 ASN : amide:sc= -0.0804 K(o=-0.08,f=-3.4!) USER MOD Single : P 24 HIS : no HD1:sc= -0.0109 X(o=-0.011,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -129:sc= 0 (180deg=-0.0364) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 30 THR OG1 : rot 180:sc= 0.919 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.868 USER MOD Single : P 39 ASN : amide:sc= 0.58 K(o=0.58,f=0) USER MOD Single : P 41 THR OG1 : rot 180:sc=-0.00385 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 1 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.728 4.501 10.051 1.00 0.00 N ATOM 159 CA PHE P 8 -2.385 5.137 8.776 1.00 0.00 C ATOM 160 C PHE P 8 -1.849 6.565 8.956 1.00 0.00 C ATOM 161 O PHE P 8 -2.086 7.208 9.983 1.00 0.00 O ATOM 162 CB PHE P 8 -3.617 5.181 7.862 1.00 0.00 C ATOM 163 CG PHE P 8 -4.300 3.845 7.666 1.00 0.00 C ATOM 164 CD1 PHE P 8 -3.833 2.958 6.680 1.00 0.00 C ATOM 165 CD2 PHE P 8 -5.369 3.470 8.503 1.00 0.00 C ATOM 166 CE1 PHE P 8 -4.427 1.691 6.540 1.00 0.00 C ATOM 167 CE2 PHE P 8 -5.947 2.196 8.378 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.468 1.305 7.404 1.00 0.00 C ATOM 0 HA PHE P 8 -1.595 4.535 8.326 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.337 5.886 8.278 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.318 5.568 6.888 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -3.020 3.249 6.032 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -5.745 4.163 9.242 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -4.084 1.015 5.770 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -6.757 1.903 9.029 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.901 0.319 7.318 1.00 0.00 H new ATOM 178 N THR P 9 -1.184 7.083 7.921 1.00 0.00 N ATOM 179 CA THR P 9 -0.747 8.486 7.811 1.00 0.00 C ATOM 180 C THR P 9 -1.657 9.275 6.874 1.00 0.00 C ATOM 181 O THR P 9 -2.302 8.708 5.987 1.00 0.00 O ATOM 182 CB THR P 9 0.709 8.628 7.330 1.00 0.00 C ATOM 183 OG1 THR P 9 0.800 8.483 5.927 1.00 0.00 O ATOM 184 CG2 THR P 9 1.655 7.614 7.967 1.00 0.00 C ATOM 0 H THR P 9 -0.924 6.524 7.108 1.00 0.00 H new ATOM 0 HA THR P 9 -0.809 8.892 8.821 1.00 0.00 H new ATOM 0 HB THR P 9 1.013 9.629 7.636 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.735 8.579 5.648 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.664 7.768 7.586 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.652 7.744 9.049 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.325 6.605 7.722 1.00 0.00 H new ATOM 192 N SER P 10 -1.641 10.604 6.990 1.00 0.00 N ATOM 193 CA SER P 10 -2.383 11.509 6.099 1.00 0.00 C ATOM 194 C SER P 10 -1.971 11.416 4.620 1.00 0.00 C ATOM 195 O SER P 10 -2.689 11.942 3.771 1.00 0.00 O ATOM 196 CB SER P 10 -2.254 12.958 6.577 1.00 0.00 C ATOM 197 OG SER P 10 -2.515 13.064 7.971 1.00 0.00 O ATOM 0 H SER P 10 -1.109 11.091 7.711 1.00 0.00 H new ATOM 0 HA SER P 10 -3.421 11.181 6.152 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.251 13.327 6.363 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.950 13.589 6.025 1.00 0.00 H new ATOM 0 HG SER P 10 -2.424 13.999 8.251 1.00 0.00 H new ATOM 203 N GLN P 11 -0.860 10.736 4.294 1.00 0.00 N ATOM 204 CA GLN P 11 -0.418 10.442 2.925 1.00 0.00 C ATOM 205 C GLN P 11 -0.870 9.047 2.446 1.00 0.00 C ATOM 206 O GLN P 11 -1.343 8.914 1.318 1.00 0.00 O ATOM 207 CB GLN P 11 1.109 10.613 2.857 1.00 0.00 C ATOM 208 CG GLN P 11 1.644 10.552 1.418 1.00 0.00 C ATOM 209 CD GLN P 11 3.154 10.782 1.364 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.952 9.855 1.304 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.611 12.017 1.396 1.00 0.00 N ATOM 0 H GLN P 11 -0.225 10.364 5.001 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.891 11.145 2.240 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.385 11.568 3.304 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.586 9.834 3.452 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.408 9.580 0.983 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.140 11.304 0.811 1.00 0.00 H new ATOM 0 HE21 GLN P 11 2.960 12.801 1.446 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.616 12.190 1.371 1.00 0.00 H new ATOM 220 N GLN P 12 -0.795 8.012 3.295 1.00 0.00 N ATOM 221 CA GLN P 12 -1.214 6.640 2.947 1.00 0.00 C ATOM 222 C GLN P 12 -2.703 6.574 2.592 1.00 0.00 C ATOM 223 O GLN P 12 -3.097 5.938 1.612 1.00 0.00 O ATOM 224 CB GLN P 12 -0.955 5.702 4.132 1.00 0.00 C ATOM 225 CG GLN P 12 0.537 5.463 4.366 1.00 0.00 C ATOM 226 CD GLN P 12 0.796 4.639 5.623 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.070 4.696 6.605 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.837 3.845 5.639 1.00 0.00 N ATOM 0 H GLN P 12 -0.441 8.100 4.247 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.633 6.333 2.077 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.399 6.127 5.033 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.450 4.748 3.952 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.961 4.950 3.503 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.048 6.422 4.450 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.449 3.790 4.825 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.036 3.281 6.466 1.00 0.00 H new ATOM 237 N LEU P 13 -3.522 7.293 3.364 1.00 0.00 N ATOM 238 CA LEU P 13 -4.970 7.418 3.169 1.00 0.00 C ATOM 239 C LEU P 13 -5.350 7.947 1.774 1.00 0.00 C ATOM 240 O LEU P 13 -6.391 7.566 1.236 1.00 0.00 O ATOM 241 CB LEU P 13 -5.508 8.362 4.256 1.00 0.00 C ATOM 242 CG LEU P 13 -5.374 7.806 5.690 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.594 8.921 6.705 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.353 6.669 5.952 1.00 0.00 C ATOM 0 H LEU P 13 -3.185 7.822 4.169 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.414 6.425 3.244 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.977 9.312 4.194 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.559 8.571 4.055 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.365 7.407 5.795 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.498 8.519 7.714 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.850 9.703 6.553 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.592 9.340 6.575 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.225 6.307 6.972 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.373 7.030 5.820 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.162 5.856 5.252 1.00 0.00 H new ATOM 256 N GLN P 14 -4.494 8.779 1.172 1.00 0.00 N ATOM 257 CA GLN P 14 -4.708 9.327 -0.173 1.00 0.00 C ATOM 258 C GLN P 14 -4.550 8.246 -1.250 1.00 0.00 C ATOM 259 O GLN P 14 -5.362 8.167 -2.169 1.00 0.00 O ATOM 260 CB GLN P 14 -3.743 10.490 -0.469 1.00 0.00 C ATOM 261 CG GLN P 14 -3.635 11.543 0.641 1.00 0.00 C ATOM 262 CD GLN P 14 -4.962 12.179 1.049 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.865 12.407 0.254 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.118 12.500 2.315 1.00 0.00 N ATOM 0 H GLN P 14 -3.627 9.094 1.607 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.730 9.704 -0.199 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.751 10.080 -0.657 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.063 10.983 -1.387 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.184 11.081 1.519 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.957 12.330 0.312 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.371 12.314 2.984 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.986 12.935 2.628 1.00 0.00 H new ATOM 273 N GLU P 15 -3.542 7.378 -1.121 1.00 0.00 N ATOM 274 CA GLU P 15 -3.303 6.275 -2.063 1.00 0.00 C ATOM 275 C GLU P 15 -4.368 5.180 -1.937 1.00 0.00 C ATOM 276 O GLU P 15 -4.789 4.605 -2.944 1.00 0.00 O ATOM 277 CB GLU P 15 -1.894 5.692 -1.868 1.00 0.00 C ATOM 278 CG GLU P 15 -0.764 6.734 -1.941 1.00 0.00 C ATOM 279 CD GLU P 15 -0.814 7.634 -3.195 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.108 7.138 -4.311 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.534 8.852 -3.077 1.00 0.00 O ATOM 0 H GLU P 15 -2.866 7.419 -0.359 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.373 6.682 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.850 5.193 -0.900 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.720 4.930 -2.628 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.808 7.364 -1.053 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.195 6.216 -1.917 1.00 0.00 H new ATOM 288 N LEU P 16 -4.863 4.949 -0.718 1.00 0.00 N ATOM 289 CA LEU P 16 -5.968 4.035 -0.438 1.00 0.00 C ATOM 290 C LEU P 16 -7.274 4.526 -1.079 1.00 0.00 C ATOM 291 O LEU P 16 -7.889 3.785 -1.845 1.00 0.00 O ATOM 292 CB LEU P 16 -6.093 3.873 1.083 1.00 0.00 C ATOM 293 CG LEU P 16 -4.949 3.036 1.687 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.791 3.331 3.173 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.222 1.543 1.513 1.00 0.00 C ATOM 0 H LEU P 16 -4.497 5.403 0.119 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.764 3.060 -0.881 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.103 4.858 1.550 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.047 3.400 1.317 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.033 3.305 1.161 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.978 2.729 3.579 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.565 4.388 3.312 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.717 3.087 3.693 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.402 0.970 1.946 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.153 1.282 2.017 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.306 1.310 0.452 1.00 0.00 H new ATOM 307 N GLU P 17 -7.674 5.785 -0.860 1.00 0.00 N ATOM 308 CA GLU P 17 -8.908 6.298 -1.473 1.00 0.00 C ATOM 309 C GLU P 17 -8.805 6.594 -2.976 1.00 0.00 C ATOM 310 O GLU P 17 -9.830 6.593 -3.658 1.00 0.00 O ATOM 311 CB GLU P 17 -9.534 7.447 -0.672 1.00 0.00 C ATOM 312 CG GLU P 17 -8.967 8.857 -0.885 1.00 0.00 C ATOM 313 CD GLU P 17 -9.801 9.928 -0.143 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.712 9.582 0.654 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.570 11.139 -0.378 1.00 0.00 O ATOM 0 H GLU P 17 -7.174 6.456 -0.276 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.608 5.465 -1.417 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.599 7.475 -0.903 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.444 7.206 0.387 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.936 8.891 -0.534 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.948 9.084 -1.951 1.00 0.00 H new ATOM 322 N ALA P 18 -7.595 6.774 -3.513 1.00 0.00 N ATOM 323 CA ALA P 18 -7.361 6.871 -4.955 1.00 0.00 C ATOM 324 C ALA P 18 -7.440 5.499 -5.649 1.00 0.00 C ATOM 325 O ALA P 18 -8.139 5.357 -6.655 1.00 0.00 O ATOM 326 CB ALA P 18 -6.014 7.558 -5.209 1.00 0.00 C ATOM 0 H ALA P 18 -6.745 6.857 -2.955 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.154 7.477 -5.393 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.839 7.630 -6.282 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.028 8.558 -4.775 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.216 6.975 -4.750 1.00 0.00 H new ATOM 332 N THR P 19 -6.790 4.462 -5.106 1.00 0.00 N ATOM 333 CA THR P 19 -6.825 3.114 -5.706 1.00 0.00 C ATOM 334 C THR P 19 -8.200 2.443 -5.553 1.00 0.00 C ATOM 335 O THR P 19 -8.633 1.695 -6.428 1.00 0.00 O ATOM 336 CB THR P 19 -5.662 2.249 -5.196 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.380 1.263 -6.165 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.930 1.552 -3.863 1.00 0.00 C ATOM 0 H THR P 19 -6.233 4.526 -4.254 1.00 0.00 H new ATOM 0 HA THR P 19 -6.679 3.224 -6.781 1.00 0.00 H new ATOM 0 HB THR P 19 -4.824 2.926 -5.029 1.00 0.00 H new ATOM 0 HG1 THR P 19 -4.638 0.703 -5.855 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.058 0.964 -3.578 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.130 2.300 -3.095 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.794 0.895 -3.963 1.00 0.00 H new ATOM 346 N PHE P 20 -8.958 2.821 -4.516 1.00 0.00 N ATOM 347 CA PHE P 20 -10.369 2.461 -4.315 1.00 0.00 C ATOM 348 C PHE P 20 -11.264 2.876 -5.497 1.00 0.00 C ATOM 349 O PHE P 20 -12.247 2.194 -5.785 1.00 0.00 O ATOM 350 CB PHE P 20 -10.844 3.101 -2.997 1.00 0.00 C ATOM 351 CG PHE P 20 -12.325 2.992 -2.657 1.00 0.00 C ATOM 352 CD1 PHE P 20 -12.978 1.743 -2.652 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.050 4.150 -2.308 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.341 1.653 -2.319 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.416 4.061 -1.981 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.063 2.813 -1.987 1.00 0.00 C ATOM 0 H PHE P 20 -8.593 3.408 -3.766 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.451 1.376 -4.258 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.277 2.652 -2.181 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.582 4.159 -3.023 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.428 0.849 -2.906 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.555 5.110 -2.292 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.834 0.692 -2.318 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.968 4.953 -1.725 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.112 2.745 -1.737 1.00 0.00 H new ATOM 366 N GLN P 21 -10.913 3.942 -6.234 1.00 0.00 N ATOM 367 CA GLN P 21 -11.692 4.387 -7.397 1.00 0.00 C ATOM 368 C GLN P 21 -11.565 3.443 -8.604 1.00 0.00 C ATOM 369 O GLN P 21 -12.550 3.205 -9.307 1.00 0.00 O ATOM 370 CB GLN P 21 -11.280 5.808 -7.826 1.00 0.00 C ATOM 371 CG GLN P 21 -11.331 6.883 -6.735 1.00 0.00 C ATOM 372 CD GLN P 21 -12.621 6.868 -5.921 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.729 6.917 -6.441 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.525 6.791 -4.613 1.00 0.00 N ATOM 0 H GLN P 21 -10.090 4.513 -6.042 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.734 4.380 -7.076 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.264 5.767 -8.220 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.927 6.120 -8.646 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.485 6.745 -6.062 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.214 7.863 -7.197 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.607 6.750 -4.171 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.369 6.772 -4.040 1.00 0.00 H new ATOM 383 N ARG P 22 -10.362 2.896 -8.841 1.00 0.00 N ATOM 384 CA ARG P 22 -10.071 1.947 -9.935 1.00 0.00 C ATOM 385 C ARG P 22 -10.301 0.481 -9.557 1.00 0.00 C ATOM 386 O ARG P 22 -10.542 -0.345 -10.438 1.00 0.00 O ATOM 387 CB ARG P 22 -8.657 2.182 -10.496 1.00 0.00 C ATOM 388 CG ARG P 22 -7.525 2.017 -9.464 1.00 0.00 C ATOM 389 CD ARG P 22 -6.131 2.180 -10.081 1.00 0.00 C ATOM 390 NE ARG P 22 -5.881 3.562 -10.541 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.811 3.996 -11.184 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.815 3.210 -11.485 1.00 0.00 N ATOM 393 NH2 ARG P 22 -4.718 5.245 -11.540 1.00 0.00 N ATOM 0 H ARG P 22 -9.545 3.104 -8.267 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.795 2.152 -10.724 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.486 1.487 -11.318 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.608 3.188 -10.913 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.654 2.752 -8.669 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.600 1.032 -9.003 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.376 1.902 -9.346 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -6.026 1.495 -10.922 1.00 0.00 H new ATOM 0 HE ARG P 22 -6.607 4.250 -10.342 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -3.846 2.225 -11.223 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.005 3.581 -11.982 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -5.474 5.895 -11.323 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.890 5.574 -12.036 1.00 0.00 H new ATOM 407 N ASN P 23 -10.254 0.163 -8.263 1.00 0.00 N ATOM 408 CA ASN P 23 -10.482 -1.171 -7.717 1.00 0.00 C ATOM 409 C ASN P 23 -11.323 -1.075 -6.434 1.00 0.00 C ATOM 410 O ASN P 23 -10.803 -0.763 -5.366 1.00 0.00 O ATOM 411 CB ASN P 23 -9.119 -1.844 -7.469 1.00 0.00 C ATOM 412 CG ASN P 23 -9.253 -3.317 -7.108 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.332 -3.838 -6.854 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.159 -4.040 -7.099 1.00 0.00 N ATOM 0 H ASN P 23 -10.048 0.854 -7.542 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.043 -1.784 -8.423 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.502 -1.747 -8.362 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.601 -1.322 -6.665 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.207 -5.035 -6.881 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.260 -3.607 -7.310 1.00 0.00 H new ATOM 421 N HIS P 24 -12.626 -1.354 -6.530 1.00 0.00 N ATOM 422 CA HIS P 24 -13.563 -1.249 -5.400 1.00 0.00 C ATOM 423 C HIS P 24 -13.505 -2.467 -4.456 1.00 0.00 C ATOM 424 O HIS P 24 -14.095 -2.429 -3.374 1.00 0.00 O ATOM 425 CB HIS P 24 -14.986 -1.021 -5.940 1.00 0.00 C ATOM 426 CG HIS P 24 -15.254 0.368 -6.484 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.235 1.243 -6.004 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.622 0.962 -7.540 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.160 2.343 -6.772 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.199 2.202 -7.701 1.00 0.00 N ATOM 0 H HIS P 24 -13.066 -1.661 -7.397 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.263 -0.395 -4.793 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.178 -1.747 -6.730 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.698 -1.224 -5.140 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.824 0.540 -8.134 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.784 3.217 -6.659 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.941 2.894 -8.404 1.00 0.00 H new ATOM 438 N TYR P 25 -12.821 -3.547 -4.852 1.00 0.00 N ATOM 439 CA TYR P 25 -12.797 -4.839 -4.152 1.00 0.00 C ATOM 440 C TYR P 25 -11.460 -5.594 -4.373 1.00 0.00 C ATOM 441 O TYR P 25 -11.438 -6.657 -5.002 1.00 0.00 O ATOM 442 CB TYR P 25 -14.053 -5.660 -4.535 1.00 0.00 C ATOM 443 CG TYR P 25 -14.461 -5.649 -6.005 1.00 0.00 C ATOM 444 CD1 TYR P 25 -13.947 -6.602 -6.908 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.382 -4.685 -6.466 1.00 0.00 C ATOM 446 CE1 TYR P 25 -14.324 -6.572 -8.264 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.761 -4.649 -7.822 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.229 -5.593 -8.728 1.00 0.00 C ATOM 449 OH TYR P 25 -15.587 -5.570 -10.041 1.00 0.00 O ATOM 0 H TYR P 25 -12.249 -3.547 -5.697 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.840 -4.668 -3.076 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.886 -6.695 -4.237 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.893 -5.290 -3.947 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.261 -7.359 -6.558 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.800 -3.969 -5.774 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -13.920 -7.300 -8.951 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.458 -3.900 -8.169 1.00 0.00 H new ATOM 0 HH TYR P 25 -16.217 -4.836 -10.195 1.00 0.00 H new ATOM 459 N PRO P 26 -10.323 -5.067 -3.873 1.00 0.00 N ATOM 460 CA PRO P 26 -9.013 -5.697 -4.037 1.00 0.00 C ATOM 461 C PRO P 26 -8.907 -7.037 -3.286 1.00 0.00 C ATOM 462 O PRO P 26 -9.609 -7.297 -2.303 1.00 0.00 O ATOM 463 CB PRO P 26 -7.996 -4.661 -3.550 1.00 0.00 C ATOM 464 CG PRO P 26 -8.779 -3.902 -2.484 1.00 0.00 C ATOM 465 CD PRO P 26 -10.188 -3.853 -3.078 1.00 0.00 C ATOM 0 HA PRO P 26 -8.829 -5.966 -5.077 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.103 -5.132 -3.139 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.668 -4.005 -4.356 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.761 -4.418 -1.524 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.374 -2.904 -2.317 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.943 -3.813 -2.293 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.322 -2.964 -3.695 1.00 0.00 H new ATOM 473 N ASP P 27 -7.985 -7.876 -3.747 1.00 0.00 N ATOM 474 CA ASP P 27 -7.734 -9.256 -3.302 1.00 0.00 C ATOM 475 C ASP P 27 -6.320 -9.386 -2.724 1.00 0.00 C ATOM 476 O ASP P 27 -5.550 -8.433 -2.780 1.00 0.00 O ATOM 477 CB ASP P 27 -7.949 -10.207 -4.495 1.00 0.00 C ATOM 478 CG ASP P 27 -8.025 -11.701 -4.128 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.236 -12.035 -2.937 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.864 -12.547 -5.038 1.00 0.00 O ATOM 0 H ASP P 27 -7.346 -7.598 -4.492 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.430 -9.524 -2.507 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.871 -9.925 -5.004 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.136 -10.064 -5.206 1.00 0.00 H new ATOM 485 N MET P 28 -5.927 -10.550 -2.204 1.00 0.00 N ATOM 486 CA MET P 28 -4.592 -10.764 -1.615 1.00 0.00 C ATOM 487 C MET P 28 -3.429 -10.287 -2.506 1.00 0.00 C ATOM 488 O MET P 28 -2.419 -9.810 -1.991 1.00 0.00 O ATOM 489 CB MET P 28 -4.402 -12.243 -1.237 1.00 0.00 C ATOM 490 CG MET P 28 -4.424 -13.203 -2.439 1.00 0.00 C ATOM 491 SD MET P 28 -3.847 -14.884 -2.083 1.00 0.00 S ATOM 492 CE MET P 28 -2.057 -14.566 -2.063 1.00 0.00 C ATOM 0 H MET P 28 -6.523 -11.377 -2.177 1.00 0.00 H new ATOM 0 HA MET P 28 -4.559 -10.144 -0.719 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.453 -12.355 -0.713 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.187 -12.533 -0.539 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.443 -13.258 -2.823 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.806 -12.783 -3.233 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.553 -15.280 -2.714 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.863 -13.553 -2.416 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.680 -14.674 -1.046 1.00 0.00 H new ATOM 502 N SER P 29 -3.584 -10.351 -3.833 1.00 0.00 N ATOM 503 CA SER P 29 -2.557 -9.919 -4.790 1.00 0.00 C ATOM 504 C SER P 29 -2.561 -8.398 -4.995 1.00 0.00 C ATOM 505 O SER P 29 -1.504 -7.766 -4.994 1.00 0.00 O ATOM 506 CB SER P 29 -2.742 -10.629 -6.137 1.00 0.00 C ATOM 507 OG SER P 29 -2.720 -12.040 -5.966 1.00 0.00 O ATOM 0 H SER P 29 -4.431 -10.706 -4.277 1.00 0.00 H new ATOM 0 HA SER P 29 -1.591 -10.194 -4.367 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.688 -10.326 -6.587 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.951 -10.328 -6.824 1.00 0.00 H new ATOM 0 HG SER P 29 -2.841 -12.477 -6.835 1.00 0.00 H new ATOM 513 N THR P 30 -3.745 -7.789 -5.133 1.00 0.00 N ATOM 514 CA THR P 30 -3.904 -6.341 -5.363 1.00 0.00 C ATOM 515 C THR P 30 -3.756 -5.515 -4.087 1.00 0.00 C ATOM 516 O THR P 30 -3.150 -4.448 -4.130 1.00 0.00 O ATOM 517 CB THR P 30 -5.217 -5.996 -6.087 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.246 -6.916 -5.802 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.032 -6.014 -7.603 1.00 0.00 C ATOM 0 H THR P 30 -4.632 -8.290 -5.088 1.00 0.00 H new ATOM 0 HA THR P 30 -3.082 -6.066 -6.023 1.00 0.00 H new ATOM 0 HB THR P 30 -5.490 -5.003 -5.730 1.00 0.00 H new ATOM 0 HG1 THR P 30 -7.060 -6.656 -6.282 1.00 0.00 H new ATOM 0 HG21 THR P 30 -5.976 -5.767 -8.088 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.276 -5.282 -7.886 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.711 -7.007 -7.919 1.00 0.00 H new ATOM 527 N ARG P 31 -4.209 -6.012 -2.929 1.00 0.00 N ATOM 528 CA ARG P 31 -3.958 -5.408 -1.607 1.00 0.00 C ATOM 529 C ARG P 31 -2.459 -5.244 -1.337 1.00 0.00 C ATOM 530 O ARG P 31 -2.021 -4.166 -0.949 1.00 0.00 O ATOM 531 CB ARG P 31 -4.569 -6.290 -0.504 1.00 0.00 C ATOM 532 CG ARG P 31 -6.106 -6.345 -0.499 1.00 0.00 C ATOM 533 CD ARG P 31 -6.580 -7.517 0.370 1.00 0.00 C ATOM 534 NE ARG P 31 -7.960 -7.914 0.049 1.00 0.00 N ATOM 535 CZ ARG P 31 -8.517 -9.090 0.266 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.898 -10.076 0.855 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.730 -9.296 -0.149 1.00 0.00 N ATOM 0 H ARG P 31 -4.771 -6.861 -2.880 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.421 -4.421 -1.603 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.184 -7.304 -0.614 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.229 -5.923 0.465 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.512 -5.409 -0.116 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.478 -6.461 -1.517 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.914 -8.368 0.226 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.518 -7.238 1.422 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.549 -7.205 -0.388 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.936 -9.957 1.173 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.376 -10.966 0.998 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.236 -8.555 -0.634 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -10.177 -10.199 0.010 1.00 0.00 H new ATOM 551 N GLU P 32 -1.661 -6.286 -1.582 1.00 0.00 N ATOM 552 CA GLU P 32 -0.200 -6.198 -1.470 1.00 0.00 C ATOM 553 C GLU P 32 0.393 -5.239 -2.513 1.00 0.00 C ATOM 554 O GLU P 32 1.243 -4.422 -2.168 1.00 0.00 O ATOM 555 CB GLU P 32 0.451 -7.585 -1.578 1.00 0.00 C ATOM 556 CG GLU P 32 0.208 -8.435 -0.323 1.00 0.00 C ATOM 557 CD GLU P 32 1.086 -9.705 -0.314 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.056 -10.501 -1.285 1.00 0.00 O ATOM 559 OE2 GLU P 32 1.833 -9.916 0.674 1.00 0.00 O ATOM 0 H GLU P 32 -2.003 -7.206 -1.861 1.00 0.00 H new ATOM 0 HA GLU P 32 0.022 -5.793 -0.483 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.054 -8.105 -2.450 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.523 -7.471 -1.736 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.419 -7.840 0.566 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.843 -8.719 -0.274 1.00 0.00 H new ATOM 566 N GLU P 33 -0.092 -5.261 -3.757 1.00 0.00 N ATOM 567 CA GLU P 33 0.381 -4.372 -4.832 1.00 0.00 C ATOM 568 C GLU P 33 0.280 -2.873 -4.491 1.00 0.00 C ATOM 569 O GLU P 33 1.151 -2.116 -4.918 1.00 0.00 O ATOM 570 CB GLU P 33 -0.360 -4.703 -6.140 1.00 0.00 C ATOM 571 CG GLU P 33 0.081 -3.835 -7.325 1.00 0.00 C ATOM 572 CD GLU P 33 -0.446 -4.404 -8.656 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.594 -4.081 -9.049 1.00 0.00 O ATOM 574 OE2 GLU P 33 0.289 -5.169 -9.328 1.00 0.00 O ATOM 0 H GLU P 33 -0.830 -5.900 -4.053 1.00 0.00 H new ATOM 0 HA GLU P 33 1.447 -4.562 -4.957 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.196 -5.752 -6.386 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.431 -4.576 -5.984 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.286 -2.817 -7.191 1.00 0.00 H new ATOM 0 HG3 GLU P 33 1.169 -3.781 -7.355 1.00 0.00 H new ATOM 581 N ILE P 34 -0.709 -2.430 -3.699 1.00 0.00 N ATOM 582 CA ILE P 34 -0.776 -1.034 -3.207 1.00 0.00 C ATOM 583 C ILE P 34 0.051 -0.835 -1.924 1.00 0.00 C ATOM 584 O ILE P 34 0.631 0.231 -1.719 1.00 0.00 O ATOM 585 CB ILE P 34 -2.232 -0.503 -3.095 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.943 -0.775 -1.751 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.112 -1.044 -4.237 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.732 0.331 -0.706 1.00 0.00 C ATOM 0 H ILE P 34 -1.480 -3.018 -3.381 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.306 -0.410 -3.967 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.114 0.578 -3.165 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.011 -0.892 -1.932 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.583 -1.720 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.125 -0.655 -4.131 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.700 -0.728 -5.195 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.135 -2.133 -4.194 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.260 0.071 0.211 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.668 0.434 -0.495 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.118 1.275 -1.092 1.00 0.00 H new ATOM 600 N ALA P 35 0.148 -1.857 -1.069 1.00 0.00 N ATOM 601 CA ALA P 35 0.831 -1.793 0.226 1.00 0.00 C ATOM 602 C ALA P 35 2.366 -1.700 0.091 1.00 0.00 C ATOM 603 O ALA P 35 3.050 -1.103 0.927 1.00 0.00 O ATOM 604 CB ALA P 35 0.418 -3.028 1.035 1.00 0.00 C ATOM 0 H ALA P 35 -0.256 -2.773 -1.263 1.00 0.00 H new ATOM 0 HA ALA P 35 0.531 -0.879 0.739 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.912 -3.008 2.007 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.663 -3.025 1.177 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.711 -3.930 0.497 1.00 0.00 H new ATOM 610 N VAL P 36 2.889 -2.269 -0.999 1.00 0.00 N ATOM 611 CA VAL P 36 4.312 -2.458 -1.324 1.00 0.00 C ATOM 612 C VAL P 36 5.113 -1.155 -1.400 1.00 0.00 C ATOM 613 O VAL P 36 6.280 -1.133 -1.007 1.00 0.00 O ATOM 614 CB VAL P 36 4.379 -3.274 -2.640 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.557 -2.980 -3.573 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.393 -4.773 -2.316 1.00 0.00 C ATOM 0 H VAL P 36 2.286 -2.638 -1.734 1.00 0.00 H new ATOM 0 HA VAL P 36 4.793 -3.001 -0.510 1.00 0.00 H new ATOM 0 HB VAL P 36 3.489 -2.961 -3.186 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.489 -3.615 -4.456 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.529 -1.933 -3.876 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.493 -3.182 -3.052 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.440 -5.345 -3.243 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.263 -5.004 -1.702 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.485 -5.036 -1.773 1.00 0.00 H new ATOM 626 N TRP P 37 4.495 -0.063 -1.860 1.00 0.00 N ATOM 627 CA TRP P 37 5.130 1.255 -2.020 1.00 0.00 C ATOM 628 C TRP P 37 4.554 2.328 -1.083 1.00 0.00 C ATOM 629 O TRP P 37 4.935 3.497 -1.161 1.00 0.00 O ATOM 630 CB TRP P 37 5.097 1.670 -3.496 1.00 0.00 C ATOM 631 CG TRP P 37 3.772 1.507 -4.166 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.320 0.360 -4.711 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.693 2.473 -4.316 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.023 0.529 -5.134 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.573 1.813 -4.909 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.546 3.836 -3.992 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.352 2.467 -5.134 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.332 4.507 -4.232 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.234 3.826 -4.790 1.00 0.00 C ATOM 0 H TRP P 37 3.514 -0.068 -2.139 1.00 0.00 H new ATOM 0 HA TRP P 37 6.172 1.163 -1.713 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.400 2.714 -3.571 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.837 1.083 -4.040 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.890 -0.553 -4.802 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.461 -0.207 -5.563 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.375 4.373 -3.554 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.484 1.935 -5.564 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.242 5.555 -3.986 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.698 4.346 -4.954 1.00 0.00 H new ATOM 650 N THR P 38 3.664 1.929 -0.170 1.00 0.00 N ATOM 651 CA THR P 38 3.009 2.817 0.811 1.00 0.00 C ATOM 652 C THR P 38 3.400 2.506 2.258 1.00 0.00 C ATOM 653 O THR P 38 2.894 3.149 3.174 1.00 0.00 O ATOM 654 CB THR P 38 1.482 2.815 0.635 1.00 0.00 C ATOM 655 OG1 THR P 38 0.970 1.514 0.763 1.00 0.00 O ATOM 656 CG2 THR P 38 1.084 3.324 -0.751 1.00 0.00 C ATOM 0 H THR P 38 3.368 0.957 -0.086 1.00 0.00 H new ATOM 0 HA THR P 38 3.376 3.822 0.604 1.00 0.00 H new ATOM 0 HB THR P 38 1.076 3.468 1.407 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.870 1.113 -0.126 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.002 3.311 -0.845 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.447 4.343 -0.883 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.522 2.681 -1.514 1.00 0.00 H new ATOM 664 N ASN P 39 4.329 1.567 2.482 1.00 0.00 N ATOM 665 CA ASN P 39 4.766 1.096 3.806 1.00 0.00 C ATOM 666 C ASN P 39 3.607 0.524 4.660 1.00 0.00 C ATOM 667 O ASN P 39 3.487 0.796 5.859 1.00 0.00 O ATOM 668 CB ASN P 39 5.615 2.190 4.488 1.00 0.00 C ATOM 669 CG ASN P 39 6.613 1.643 5.499 1.00 0.00 C ATOM 670 OD1 ASN P 39 7.815 1.623 5.273 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.161 1.177 6.640 1.00 0.00 N ATOM 0 H ASN P 39 4.816 1.096 1.719 1.00 0.00 H new ATOM 0 HA ASN P 39 5.416 0.230 3.683 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.154 2.749 3.724 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.951 2.894 4.989 1.00 0.00 H new ATOM 0 HD21 ASN P 39 6.811 0.802 7.331 1.00 0.00 H new ATOM 0 HD22 ASN P 39 5.160 1.190 6.836 1.00 0.00 H new ATOM 678 N LEU P 40 2.738 -0.262 4.021 1.00 0.00 N ATOM 679 CA LEU P 40 1.633 -1.013 4.631 1.00 0.00 C ATOM 680 C LEU P 40 1.827 -2.536 4.456 1.00 0.00 C ATOM 681 O LEU P 40 2.815 -2.999 3.883 1.00 0.00 O ATOM 682 CB LEU P 40 0.306 -0.524 4.003 1.00 0.00 C ATOM 683 CG LEU P 40 -0.069 0.942 4.281 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.360 1.287 3.540 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.298 1.182 5.772 1.00 0.00 C ATOM 0 H LEU P 40 2.787 -0.401 3.012 1.00 0.00 H new ATOM 0 HA LEU P 40 1.610 -0.831 5.705 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.363 -0.666 2.924 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.501 -1.160 4.366 1.00 0.00 H new ATOM 0 HG LEU P 40 0.756 1.568 3.940 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.626 2.326 3.737 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.213 1.147 2.469 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.163 0.635 3.885 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.561 2.227 5.936 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.109 0.544 6.123 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.613 0.947 6.323 1.00 0.00 H new ATOM 697 N THR P 41 0.857 -3.319 4.936 1.00 0.00 N ATOM 698 CA THR P 41 0.716 -4.766 4.670 1.00 0.00 C ATOM 699 C THR P 41 -0.724 -5.071 4.239 1.00 0.00 C ATOM 700 O THR P 41 -1.600 -4.219 4.406 1.00 0.00 O ATOM 701 CB THR P 41 1.170 -5.597 5.884 1.00 0.00 C ATOM 702 OG1 THR P 41 1.150 -6.970 5.562 1.00 0.00 O ATOM 703 CG2 THR P 41 0.301 -5.395 7.128 1.00 0.00 C ATOM 0 H THR P 41 0.120 -2.958 5.542 1.00 0.00 H new ATOM 0 HA THR P 41 1.372 -5.053 3.848 1.00 0.00 H new ATOM 0 HB THR P 41 2.177 -5.251 6.118 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.442 -7.492 6.338 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.682 -6.012 7.942 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.328 -4.346 7.425 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.726 -5.682 6.905 1.00 0.00 H new ATOM 711 N GLU P 42 -1.005 -6.267 3.704 1.00 0.00 N ATOM 712 CA GLU P 42 -2.353 -6.651 3.246 1.00 0.00 C ATOM 713 C GLU P 42 -3.422 -6.374 4.312 1.00 0.00 C ATOM 714 O GLU P 42 -4.495 -5.877 3.983 1.00 0.00 O ATOM 715 CB GLU P 42 -2.402 -8.143 2.842 1.00 0.00 C ATOM 716 CG GLU P 42 -3.861 -8.594 2.619 1.00 0.00 C ATOM 717 CD GLU P 42 -4.082 -9.993 2.036 1.00 0.00 C ATOM 718 OE1 GLU P 42 -3.129 -10.792 1.891 1.00 0.00 O ATOM 719 OE2 GLU P 42 -5.275 -10.299 1.778 1.00 0.00 O ATOM 0 H GLU P 42 -0.306 -6.998 3.575 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.571 -6.036 2.373 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -1.824 -8.299 1.931 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.942 -8.752 3.620 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -4.380 -8.541 3.576 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -4.340 -7.873 1.956 1.00 0.00 H new ATOM 726 N ALA P 43 -3.134 -6.676 5.578 1.00 0.00 N ATOM 727 CA ALA P 43 -4.104 -6.566 6.665 1.00 0.00 C ATOM 728 C ALA P 43 -4.565 -5.115 6.882 1.00 0.00 C ATOM 729 O ALA P 43 -5.756 -4.874 7.063 1.00 0.00 O ATOM 730 CB ALA P 43 -3.488 -7.185 7.923 1.00 0.00 C ATOM 0 H ALA P 43 -2.217 -7.005 5.879 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.010 -7.114 6.407 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.197 -7.113 8.748 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.254 -8.233 7.736 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.574 -6.650 8.182 1.00 0.00 H new ATOM 736 N ARG P 44 -3.655 -4.137 6.761 1.00 0.00 N ATOM 737 CA ARG P 44 -3.982 -2.699 6.783 1.00 0.00 C ATOM 738 C ARG P 44 -4.921 -2.338 5.633 1.00 0.00 C ATOM 739 O ARG P 44 -5.942 -1.696 5.862 1.00 0.00 O ATOM 740 CB ARG P 44 -2.700 -1.849 6.700 1.00 0.00 C ATOM 741 CG ARG P 44 -1.727 -2.007 7.880 1.00 0.00 C ATOM 742 CD ARG P 44 -2.246 -1.317 9.147 1.00 0.00 C ATOM 743 NE ARG P 44 -1.380 -1.611 10.306 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.424 -0.858 10.824 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.179 0.358 10.429 1.00 0.00 N ATOM 746 NH2 ARG P 44 0.329 -1.332 11.775 1.00 0.00 N ATOM 0 H ARG P 44 -2.659 -4.322 6.644 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.486 -2.485 7.725 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.174 -2.105 5.780 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -2.984 -0.800 6.623 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.571 -3.067 8.082 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.758 -1.588 7.610 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -2.290 -0.240 8.986 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.263 -1.650 9.355 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.539 -2.508 10.765 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -0.738 0.775 9.684 1.00 0.00 H new ATOM 0 HH12 ARG P 44 0.572 0.894 10.864 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.181 -2.281 12.118 1.00 0.00 H new ATOM 0 HH22 ARG P 44 1.067 -0.754 12.177 1.00 0.00 H new ATOM 760 N VAL P 45 -4.624 -2.795 4.413 1.00 0.00 N ATOM 761 CA VAL P 45 -5.464 -2.515 3.233 1.00 0.00 C ATOM 762 C VAL P 45 -6.839 -3.182 3.358 1.00 0.00 C ATOM 763 O VAL P 45 -7.859 -2.529 3.153 1.00 0.00 O ATOM 764 CB VAL P 45 -4.753 -2.927 1.929 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.533 -2.451 0.699 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.348 -2.319 1.862 1.00 0.00 C ATOM 0 H VAL P 45 -3.803 -3.365 4.211 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.626 -1.438 3.190 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.693 -4.015 1.929 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.007 -2.756 -0.206 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.529 -2.893 0.706 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.618 -1.365 0.720 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.864 -2.623 0.934 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.420 -1.232 1.895 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.759 -2.670 2.710 1.00 0.00 H new ATOM 776 N ARG P 46 -6.891 -4.451 3.783 1.00 0.00 N ATOM 777 CA ARG P 46 -8.131 -5.205 4.023 1.00 0.00 C ATOM 778 C ARG P 46 -9.014 -4.509 5.066 1.00 0.00 C ATOM 779 O ARG P 46 -10.202 -4.307 4.823 1.00 0.00 O ATOM 780 CB ARG P 46 -7.762 -6.643 4.438 1.00 0.00 C ATOM 781 CG ARG P 46 -8.968 -7.593 4.397 1.00 0.00 C ATOM 782 CD ARG P 46 -8.673 -8.948 5.057 1.00 0.00 C ATOM 783 NE ARG P 46 -7.681 -9.762 4.321 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.319 -10.999 4.624 1.00 0.00 C ATOM 785 NH1 ARG P 46 -7.802 -11.630 5.658 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.458 -11.639 3.891 1.00 0.00 N ATOM 0 H ARG P 46 -6.051 -4.997 3.975 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.721 -5.244 3.107 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.983 -7.021 3.776 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.346 -6.632 5.445 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.813 -7.124 4.901 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.264 -7.754 3.360 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.310 -8.778 6.071 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.602 -9.512 5.141 1.00 0.00 H new ATOM 0 HE ARG P 46 -7.237 -9.333 3.509 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -8.482 -11.171 6.264 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -7.500 -12.583 5.861 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -6.052 -11.189 3.071 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.188 -12.592 4.136 1.00 0.00 H new ATOM 800 N VAL P 47 -8.430 -4.073 6.186 1.00 0.00 N ATOM 801 CA VAL P 47 -9.111 -3.296 7.241 1.00 0.00 C ATOM 802 C VAL P 47 -9.619 -1.954 6.714 1.00 0.00 C ATOM 803 O VAL P 47 -10.764 -1.589 6.987 1.00 0.00 O ATOM 804 CB VAL P 47 -8.170 -3.096 8.448 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.661 -2.044 9.450 1.00 0.00 C ATOM 806 CG2 VAL P 47 -8.017 -4.415 9.214 1.00 0.00 C ATOM 0 H VAL P 47 -7.448 -4.252 6.395 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.982 -3.864 7.568 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.226 -2.750 8.026 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.947 -1.961 10.269 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.753 -1.080 8.950 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.632 -2.342 9.844 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.352 -4.267 10.065 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.993 -4.744 9.570 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.597 -5.173 8.553 1.00 0.00 H new ATOM 816 N TRP P 48 -8.812 -1.229 5.935 1.00 0.00 N ATOM 817 CA TRP P 48 -9.202 0.072 5.392 1.00 0.00 C ATOM 818 C TRP P 48 -10.386 -0.045 4.429 1.00 0.00 C ATOM 819 O TRP P 48 -11.382 0.654 4.598 1.00 0.00 O ATOM 820 CB TRP P 48 -8.014 0.740 4.701 1.00 0.00 C ATOM 821 CG TRP P 48 -8.258 2.177 4.376 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.915 3.224 5.159 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.932 2.752 3.213 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.297 4.402 4.550 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.922 4.171 3.345 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.541 2.221 2.056 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.473 5.020 2.376 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.129 3.059 1.092 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.105 4.453 1.256 1.00 0.00 C ATOM 0 H TRP P 48 -7.875 -1.527 5.665 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.521 0.695 6.228 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.137 0.663 5.344 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.785 0.200 3.783 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.418 3.150 6.115 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.136 5.329 4.944 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.556 1.151 1.908 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.413 6.093 2.488 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.601 2.628 0.221 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.573 5.091 0.521 1.00 0.00 H new ATOM 840 N PHE P 49 -10.327 -0.971 3.467 1.00 0.00 N ATOM 841 CA PHE P 49 -11.412 -1.205 2.509 1.00 0.00 C ATOM 842 C PHE P 49 -12.679 -1.755 3.191 1.00 0.00 C ATOM 843 O PHE P 49 -13.791 -1.398 2.792 1.00 0.00 O ATOM 844 CB PHE P 49 -10.914 -2.122 1.378 1.00 0.00 C ATOM 845 CG PHE P 49 -10.187 -1.391 0.257 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.880 -0.890 0.434 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.829 -1.201 -0.982 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.229 -0.199 -0.604 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.166 -0.534 -2.024 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.874 -0.022 -1.836 1.00 0.00 C ATOM 0 H PHE P 49 -9.522 -1.582 3.330 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.703 -0.249 2.074 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.246 -2.872 1.801 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.766 -2.656 0.956 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.374 -1.039 1.376 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.833 -1.569 -1.131 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.235 0.194 -0.452 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.655 -0.414 -2.979 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.378 0.506 -2.637 1.00 0.00 H new ATOM 860 N LYS P 50 -12.534 -2.541 4.269 1.00 0.00 N ATOM 861 CA LYS P 50 -13.657 -3.025 5.095 1.00 0.00 C ATOM 862 C LYS P 50 -14.354 -1.882 5.843 1.00 0.00 C ATOM 863 O LYS P 50 -15.583 -1.839 5.887 1.00 0.00 O ATOM 864 CB LYS P 50 -13.162 -4.135 6.042 1.00 0.00 C ATOM 865 CG LYS P 50 -14.303 -4.749 6.873 1.00 0.00 C ATOM 866 CD LYS P 50 -13.872 -5.986 7.677 1.00 0.00 C ATOM 867 CE LYS P 50 -12.838 -5.649 8.762 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.526 -6.836 9.602 1.00 0.00 N ATOM 0 H LYS P 50 -11.624 -2.864 4.598 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.416 -3.452 4.439 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.679 -4.919 5.458 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.407 -3.726 6.713 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.690 -3.995 7.559 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.121 -5.024 6.207 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.749 -6.437 8.142 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.453 -6.729 6.998 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -11.924 -5.282 8.294 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.219 -4.845 9.392 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -11.825 -6.575 10.325 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.394 -7.170 10.067 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.140 -7.594 9.003 1.00 0.00 H new ATOM 882 N ASN P 51 -13.593 -0.913 6.358 1.00 0.00 N ATOM 883 CA ASN P 51 -14.158 0.322 6.911 1.00 0.00 C ATOM 884 C ASN P 51 -14.771 1.215 5.818 1.00 0.00 C ATOM 885 O ASN P 51 -15.881 1.720 5.992 1.00 0.00 O ATOM 886 CB ASN P 51 -13.085 1.067 7.728 1.00 0.00 C ATOM 887 CG ASN P 51 -12.917 0.492 9.122 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.533 0.936 10.080 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.095 -0.517 9.283 1.00 0.00 N ATOM 0 H ASN P 51 -12.575 -0.961 6.404 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.977 0.056 7.579 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.132 1.019 7.201 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.355 2.120 7.802 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.970 -0.931 10.207 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.581 -0.888 8.484 1.00 0.00 H new