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 Set 1.1: P 23 ASN : amide:sc= 0.23 K(o=1.1,f=-4.8!) USER MOD Set 1.2: P 30 THR OG1 : rot -170:sc= 0.871 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.428 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : P 12 GLN : amide:sc= 1.41 K(o=1.4,f=-3.8!) USER MOD Single : P 14 GLN : amide:sc= 0.769 K(o=0.77,f=-0.032) USER MOD Single : P 19 THR OG1 : rot 112:sc= 0.379 USER MOD Single : P 21 GLN : amide:sc= 0.931 K(o=0.93,f=-0.0067) USER MOD Single : P 24 HIS : no HD1:sc= -0.0864 X(o=-0.086,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -119:sc= 0 (180deg=-0.0338) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -96:sc= 0.967 USER MOD Single : P 39 ASN : amide:sc= 0.584 K(o=0.58,f=0) USER MOD Single : P 41 THR OG1 : rot 180:sc= 0 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.750 5.301 10.309 1.00 0.00 N ATOM 159 CA PHE P 8 -2.239 5.591 8.958 1.00 0.00 C ATOM 160 C PHE P 8 -1.590 6.987 8.921 1.00 0.00 C ATOM 161 O PHE P 8 -1.703 7.756 9.881 1.00 0.00 O ATOM 162 CB PHE P 8 -3.389 5.467 7.948 1.00 0.00 C ATOM 163 CG PHE P 8 -3.931 4.057 7.777 1.00 0.00 C ATOM 164 CD1 PHE P 8 -4.924 3.562 8.644 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.447 3.238 6.739 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.424 2.258 8.480 1.00 0.00 C ATOM 167 CE2 PHE P 8 -3.956 1.937 6.567 1.00 0.00 C ATOM 168 CZ PHE P 8 -4.943 1.446 7.439 1.00 0.00 C ATOM 0 HA PHE P 8 -1.467 4.871 8.689 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.203 6.120 8.262 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.045 5.830 6.979 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.303 4.187 9.439 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.683 3.609 6.072 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.178 1.880 9.155 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.588 1.315 5.764 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.331 0.446 7.309 1.00 0.00 H new ATOM 178 N THR P 9 -0.908 7.336 7.831 1.00 0.00 N ATOM 179 CA THR P 9 -0.429 8.710 7.580 1.00 0.00 C ATOM 180 C THR P 9 -1.405 9.462 6.685 1.00 0.00 C ATOM 181 O THR P 9 -2.127 8.859 5.884 1.00 0.00 O ATOM 182 CB THR P 9 0.984 8.783 6.971 1.00 0.00 C ATOM 183 OG1 THR P 9 0.954 8.544 5.582 1.00 0.00 O ATOM 184 CG2 THR P 9 1.982 7.814 7.597 1.00 0.00 C ATOM 0 H THR P 9 -0.667 6.678 7.090 1.00 0.00 H new ATOM 0 HA THR P 9 -0.371 9.180 8.562 1.00 0.00 H new ATOM 0 HB THR P 9 1.322 9.797 7.185 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.864 8.598 5.221 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.952 7.928 7.113 1.00 0.00 H new ATOM 0 HG22 THR P 9 2.080 8.029 8.661 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.628 6.792 7.465 1.00 0.00 H new ATOM 192 N SER P 10 -1.367 10.793 6.735 1.00 0.00 N ATOM 193 CA SER P 10 -2.156 11.657 5.847 1.00 0.00 C ATOM 194 C SER P 10 -1.796 11.519 4.358 1.00 0.00 C ATOM 195 O SER P 10 -2.504 12.084 3.526 1.00 0.00 O ATOM 196 CB SER P 10 -2.039 13.124 6.273 1.00 0.00 C ATOM 197 OG SER P 10 -2.226 13.269 7.674 1.00 0.00 O ATOM 0 H SER P 10 -0.786 11.309 7.396 1.00 0.00 H new ATOM 0 HA SER P 10 -3.186 11.317 5.951 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.059 13.510 5.993 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.780 13.720 5.741 1.00 0.00 H new ATOM 0 HG SER P 10 -2.144 14.214 7.919 1.00 0.00 H new ATOM 203 N GLN P 11 -0.741 10.765 4.011 1.00 0.00 N ATOM 204 CA GLN P 11 -0.360 10.412 2.637 1.00 0.00 C ATOM 205 C GLN P 11 -0.825 8.995 2.243 1.00 0.00 C ATOM 206 O GLN P 11 -1.343 8.817 1.141 1.00 0.00 O ATOM 207 CB GLN P 11 1.161 10.588 2.487 1.00 0.00 C ATOM 208 CG GLN P 11 1.610 10.494 1.019 1.00 0.00 C ATOM 209 CD GLN P 11 3.111 10.723 0.815 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.890 10.946 1.735 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.584 10.675 -0.414 1.00 0.00 N ATOM 0 H GLN P 11 -0.107 10.371 4.706 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.869 11.083 1.944 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.456 11.555 2.895 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.674 9.825 3.073 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.346 9.510 0.630 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.057 11.227 0.432 1.00 0.00 H new ATOM 0 HE21 GLN P 11 2.955 10.491 -1.196 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.579 10.822 -0.584 1.00 0.00 H new ATOM 220 N GLN P 12 -0.718 7.997 3.133 1.00 0.00 N ATOM 221 CA GLN P 12 -1.171 6.616 2.870 1.00 0.00 C ATOM 222 C GLN P 12 -2.666 6.578 2.537 1.00 0.00 C ATOM 223 O GLN P 12 -3.086 5.951 1.564 1.00 0.00 O ATOM 224 CB GLN P 12 -0.930 5.738 4.105 1.00 0.00 C ATOM 225 CG GLN P 12 0.549 5.438 4.340 1.00 0.00 C ATOM 226 CD GLN P 12 0.780 4.680 5.643 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.059 4.811 6.624 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.796 3.855 5.693 1.00 0.00 N ATOM 0 H GLN P 12 -0.313 8.122 4.061 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.602 6.241 2.019 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.339 6.236 4.984 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.472 4.800 3.989 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.937 4.852 3.507 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.109 6.373 4.360 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.401 3.741 4.880 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.982 3.327 6.545 1.00 0.00 H new ATOM 237 N LEU P 13 -3.455 7.318 3.321 1.00 0.00 N ATOM 238 CA LEU P 13 -4.900 7.490 3.134 1.00 0.00 C ATOM 239 C LEU P 13 -5.280 7.994 1.730 1.00 0.00 C ATOM 240 O LEU P 13 -6.312 7.586 1.197 1.00 0.00 O ATOM 241 CB LEU P 13 -5.398 8.476 4.201 1.00 0.00 C ATOM 242 CG LEU P 13 -5.241 7.957 5.646 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.416 9.097 6.644 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.229 6.837 5.959 1.00 0.00 C ATOM 0 H LEU P 13 -3.096 7.829 4.127 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.374 6.514 3.237 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.852 9.414 4.100 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.449 8.698 4.016 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.234 7.549 5.736 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.302 8.714 7.658 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.662 9.862 6.459 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.409 9.531 6.530 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.084 6.501 6.986 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.248 7.206 5.838 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.062 6.003 5.277 1.00 0.00 H new ATOM 256 N GLN P 14 -4.436 8.827 1.110 1.00 0.00 N ATOM 257 CA GLN P 14 -4.665 9.355 -0.243 1.00 0.00 C ATOM 258 C GLN P 14 -4.515 8.260 -1.302 1.00 0.00 C ATOM 259 O GLN P 14 -5.320 8.174 -2.227 1.00 0.00 O ATOM 260 CB GLN P 14 -3.707 10.512 -0.579 1.00 0.00 C ATOM 261 CG GLN P 14 -3.588 11.589 0.504 1.00 0.00 C ATOM 262 CD GLN P 14 -4.913 12.219 0.928 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.841 12.412 0.153 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.034 12.578 2.188 1.00 0.00 N ATOM 0 H GLN P 14 -3.569 9.157 1.534 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.688 9.732 -0.255 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.716 10.100 -0.771 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.040 10.983 -1.504 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.113 11.151 1.382 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.926 12.376 0.143 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.265 12.420 2.839 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.897 13.014 2.513 1.00 0.00 H new ATOM 273 N GLU P 15 -3.510 7.391 -1.155 1.00 0.00 N ATOM 274 CA GLU P 15 -3.280 6.274 -2.075 1.00 0.00 C ATOM 275 C GLU P 15 -4.346 5.183 -1.916 1.00 0.00 C ATOM 276 O GLU P 15 -4.751 4.571 -2.904 1.00 0.00 O ATOM 277 CB GLU P 15 -1.867 5.698 -1.888 1.00 0.00 C ATOM 278 CG GLU P 15 -0.739 6.742 -1.972 1.00 0.00 C ATOM 279 CD GLU P 15 -0.790 7.639 -3.231 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.147 7.156 -4.332 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.442 8.840 -3.129 1.00 0.00 O ATOM 0 H GLU P 15 -2.833 7.443 -0.394 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.360 6.660 -3.091 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.815 5.202 -0.919 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.696 4.934 -2.646 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.781 7.377 -1.087 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.220 6.225 -1.948 1.00 0.00 H new ATOM 288 N LEU P 16 -4.865 4.995 -0.699 1.00 0.00 N ATOM 289 CA LEU P 16 -5.972 4.086 -0.410 1.00 0.00 C ATOM 290 C LEU P 16 -7.281 4.569 -1.053 1.00 0.00 C ATOM 291 O LEU P 16 -7.900 3.818 -1.807 1.00 0.00 O ATOM 292 CB LEU P 16 -6.093 3.934 1.113 1.00 0.00 C ATOM 293 CG LEU P 16 -4.954 3.100 1.727 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.798 3.418 3.209 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.231 1.605 1.574 1.00 0.00 C ATOM 0 H LEU P 16 -4.518 5.482 0.128 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.770 3.109 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.100 4.923 1.572 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.048 3.465 1.351 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.037 3.355 1.196 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.988 2.819 3.626 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.567 4.476 3.332 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.727 3.186 3.731 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.412 1.036 2.015 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.162 1.354 2.081 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.316 1.357 0.516 1.00 0.00 H new ATOM 307 N GLU P 17 -7.677 5.832 -0.852 1.00 0.00 N ATOM 308 CA GLU P 17 -8.899 6.361 -1.482 1.00 0.00 C ATOM 309 C GLU P 17 -8.787 6.546 -3.005 1.00 0.00 C ATOM 310 O GLU P 17 -9.804 6.475 -3.696 1.00 0.00 O ATOM 311 CB GLU P 17 -9.412 7.629 -0.777 1.00 0.00 C ATOM 312 CG GLU P 17 -8.627 8.912 -1.075 1.00 0.00 C ATOM 313 CD GLU P 17 -9.286 10.129 -0.392 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.158 10.290 0.846 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.950 10.931 -1.093 1.00 0.00 O ATOM 0 H GLU P 17 -7.178 6.502 -0.266 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.653 5.586 -1.344 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.453 7.786 -1.061 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.398 7.457 0.299 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.600 8.805 -0.725 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.582 9.074 -2.152 1.00 0.00 H new ATOM 322 N ALA P 18 -7.574 6.723 -3.545 1.00 0.00 N ATOM 323 CA ALA P 18 -7.332 6.769 -4.988 1.00 0.00 C ATOM 324 C ALA P 18 -7.369 5.369 -5.624 1.00 0.00 C ATOM 325 O ALA P 18 -8.036 5.168 -6.641 1.00 0.00 O ATOM 326 CB ALA P 18 -5.998 7.476 -5.254 1.00 0.00 C ATOM 0 H ALA P 18 -6.729 6.839 -2.986 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.135 7.336 -5.459 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.813 7.513 -6.328 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.039 8.491 -4.858 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.192 6.928 -4.766 1.00 0.00 H new ATOM 332 N THR P 19 -6.716 4.370 -5.018 1.00 0.00 N ATOM 333 CA THR P 19 -6.696 3.000 -5.560 1.00 0.00 C ATOM 334 C THR P 19 -8.057 2.296 -5.414 1.00 0.00 C ATOM 335 O THR P 19 -8.430 1.471 -6.248 1.00 0.00 O ATOM 336 CB THR P 19 -5.516 2.202 -4.991 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.087 1.243 -5.937 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.823 1.489 -3.676 1.00 0.00 C ATOM 0 H THR P 19 -6.192 4.482 -4.150 1.00 0.00 H new ATOM 0 HA THR P 19 -6.530 3.062 -6.636 1.00 0.00 H new ATOM 0 HB THR P 19 -4.736 2.934 -4.782 1.00 0.00 H new ATOM 0 HG1 THR P 19 -4.197 1.486 -6.269 1.00 0.00 H new ATOM 0 HG21 THR P 19 -4.938 0.948 -3.340 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.107 2.223 -2.922 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.643 0.786 -3.826 1.00 0.00 H new ATOM 346 N PHE P 20 -8.873 2.719 -4.441 1.00 0.00 N ATOM 347 CA PHE P 20 -10.280 2.335 -4.279 1.00 0.00 C ATOM 348 C PHE P 20 -11.145 2.718 -5.497 1.00 0.00 C ATOM 349 O PHE P 20 -12.163 2.075 -5.748 1.00 0.00 O ATOM 350 CB PHE P 20 -10.797 2.972 -2.976 1.00 0.00 C ATOM 351 CG PHE P 20 -12.278 2.814 -2.660 1.00 0.00 C ATOM 352 CD1 PHE P 20 -12.873 1.539 -2.609 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.061 3.952 -2.379 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.237 1.400 -2.292 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.428 3.816 -2.071 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.015 2.539 -2.024 1.00 0.00 C ATOM 0 H PHE P 20 -8.558 3.364 -3.716 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.353 1.249 -4.216 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.229 2.551 -2.146 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.571 4.038 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.278 0.661 -2.815 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.610 4.933 -2.400 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.686 0.418 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -15.026 4.693 -1.871 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.062 2.434 -1.782 1.00 0.00 H new ATOM 366 N GLN P 21 -10.735 3.711 -6.303 1.00 0.00 N ATOM 367 CA GLN P 21 -11.454 4.097 -7.526 1.00 0.00 C ATOM 368 C GLN P 21 -11.212 3.131 -8.700 1.00 0.00 C ATOM 369 O GLN P 21 -12.145 2.829 -9.446 1.00 0.00 O ATOM 370 CB GLN P 21 -11.078 5.527 -7.956 1.00 0.00 C ATOM 371 CG GLN P 21 -11.194 6.609 -6.874 1.00 0.00 C ATOM 372 CD GLN P 21 -12.512 6.574 -6.109 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.601 6.558 -6.670 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.462 6.551 -4.797 1.00 0.00 N ATOM 0 H GLN P 21 -9.898 4.267 -6.125 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.514 4.051 -7.276 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.051 5.517 -8.322 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.713 5.811 -8.795 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.372 6.494 -6.168 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.080 7.588 -7.339 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.560 6.564 -4.321 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.325 6.520 -4.254 1.00 0.00 H new ATOM 383 N ARG P 22 -9.975 2.631 -8.857 1.00 0.00 N ATOM 384 CA ARG P 22 -9.591 1.645 -9.894 1.00 0.00 C ATOM 385 C ARG P 22 -9.922 0.205 -9.497 1.00 0.00 C ATOM 386 O ARG P 22 -10.126 -0.637 -10.372 1.00 0.00 O ATOM 387 CB ARG P 22 -8.105 1.792 -10.289 1.00 0.00 C ATOM 388 CG ARG P 22 -7.124 1.636 -9.114 1.00 0.00 C ATOM 389 CD ARG P 22 -5.646 1.696 -9.518 1.00 0.00 C ATOM 390 NE ARG P 22 -5.165 0.430 -10.114 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.480 -0.527 -9.505 1.00 0.00 C ATOM 392 NH1 ARG P 22 -4.257 -0.559 -8.224 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.968 -1.517 -10.171 1.00 0.00 N ATOM 0 H ARG P 22 -9.196 2.903 -8.258 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.198 1.870 -10.771 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -7.867 1.047 -11.048 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -7.956 2.771 -10.745 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.322 2.420 -8.383 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.316 0.684 -8.619 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.501 2.507 -10.232 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.043 1.932 -8.641 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.384 0.278 -11.098 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.618 0.183 -7.625 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.721 -1.326 -7.819 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -4.090 -1.568 -11.182 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.444 -2.243 -9.683 1.00 0.00 H new ATOM 407 N ASN P 23 -9.992 -0.074 -8.195 1.00 0.00 N ATOM 408 CA ASN P 23 -10.265 -1.395 -7.640 1.00 0.00 C ATOM 409 C ASN P 23 -11.188 -1.286 -6.418 1.00 0.00 C ATOM 410 O ASN P 23 -10.766 -0.835 -5.357 1.00 0.00 O ATOM 411 CB ASN P 23 -8.917 -2.053 -7.291 1.00 0.00 C ATOM 412 CG ASN P 23 -9.071 -3.524 -6.939 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.154 -4.033 -6.686 1.00 0.00 O ATOM 414 ND2 ASN P 23 -7.988 -4.263 -6.942 1.00 0.00 N ATOM 0 H ASN P 23 -9.856 0.638 -7.477 1.00 0.00 H new ATOM 0 HA ASN P 23 -10.787 -2.017 -8.367 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.236 -1.953 -8.136 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.464 -1.526 -6.452 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.050 -5.260 -6.734 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.083 -3.841 -7.153 1.00 0.00 H new ATOM 421 N HIS P 24 -12.441 -1.728 -6.550 1.00 0.00 N ATOM 422 CA HIS P 24 -13.446 -1.689 -5.473 1.00 0.00 C ATOM 423 C HIS P 24 -13.478 -2.988 -4.637 1.00 0.00 C ATOM 424 O HIS P 24 -14.289 -3.116 -3.716 1.00 0.00 O ATOM 425 CB HIS P 24 -14.821 -1.353 -6.083 1.00 0.00 C ATOM 426 CG HIS P 24 -14.965 0.056 -6.624 1.00 0.00 C ATOM 427 ND1 HIS P 24 -15.903 0.994 -6.176 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.253 0.614 -7.650 1.00 0.00 C ATOM 429 CE1 HIS P 24 -15.716 2.097 -6.925 1.00 0.00 C ATOM 430 NE2 HIS P 24 -14.737 1.892 -7.821 1.00 0.00 N ATOM 0 H HIS P 24 -12.796 -2.129 -7.418 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.168 -0.906 -4.767 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.023 -2.057 -6.891 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.586 -1.512 -5.323 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.463 0.143 -8.217 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.274 3.016 -6.820 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.408 2.568 -8.511 1.00 0.00 H new ATOM 438 N TYR P 25 -12.630 -3.970 -4.965 1.00 0.00 N ATOM 439 CA TYR P 25 -12.661 -5.342 -4.438 1.00 0.00 C ATOM 440 C TYR P 25 -11.263 -6.022 -4.412 1.00 0.00 C ATOM 441 O TYR P 25 -11.115 -7.139 -4.924 1.00 0.00 O ATOM 442 CB TYR P 25 -13.718 -6.140 -5.243 1.00 0.00 C ATOM 443 CG TYR P 25 -13.700 -5.946 -6.757 1.00 0.00 C ATOM 444 CD1 TYR P 25 -12.834 -6.697 -7.577 1.00 0.00 C ATOM 445 CD2 TYR P 25 -14.567 -5.002 -7.347 1.00 0.00 C ATOM 446 CE1 TYR P 25 -12.813 -6.487 -8.970 1.00 0.00 C ATOM 447 CE2 TYR P 25 -14.548 -4.787 -8.739 1.00 0.00 C ATOM 448 CZ TYR P 25 -13.665 -5.528 -9.555 1.00 0.00 C ATOM 449 OH TYR P 25 -13.637 -5.330 -10.902 1.00 0.00 O ATOM 0 H TYR P 25 -11.872 -3.826 -5.632 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.952 -5.319 -3.388 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.580 -7.200 -5.032 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.707 -5.867 -4.874 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -12.183 -7.437 -7.135 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.250 -4.440 -6.727 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -12.143 -7.062 -9.591 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -15.208 -4.056 -9.182 1.00 0.00 H new ATOM 0 HH TYR P 25 -14.285 -4.636 -11.144 1.00 0.00 H new ATOM 459 N PRO P 26 -10.209 -5.397 -3.840 1.00 0.00 N ATOM 460 CA PRO P 26 -8.856 -5.945 -3.904 1.00 0.00 C ATOM 461 C PRO P 26 -8.700 -7.244 -3.098 1.00 0.00 C ATOM 462 O PRO P 26 -9.326 -7.462 -2.057 1.00 0.00 O ATOM 463 CB PRO P 26 -7.928 -4.834 -3.415 1.00 0.00 C ATOM 464 CG PRO P 26 -8.810 -4.101 -2.412 1.00 0.00 C ATOM 465 CD PRO P 26 -10.193 -4.158 -3.073 1.00 0.00 C ATOM 0 HA PRO P 26 -8.607 -6.240 -4.923 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.026 -5.231 -2.950 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.607 -4.183 -4.228 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.807 -4.589 -1.437 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.478 -3.075 -2.255 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.986 -4.150 -2.325 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.355 -3.295 -3.719 1.00 0.00 H new ATOM 473 N ASP P 27 -7.807 -8.091 -3.594 1.00 0.00 N ATOM 474 CA ASP P 27 -7.535 -9.466 -3.151 1.00 0.00 C ATOM 475 C ASP P 27 -6.112 -9.574 -2.576 1.00 0.00 C ATOM 476 O ASP P 27 -5.373 -8.595 -2.587 1.00 0.00 O ATOM 477 CB ASP P 27 -7.756 -10.405 -4.353 1.00 0.00 C ATOM 478 CG ASP P 27 -7.754 -11.906 -4.009 1.00 0.00 C ATOM 479 OD1 ASP P 27 -7.980 -12.267 -2.829 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.503 -12.727 -4.921 1.00 0.00 O ATOM 0 H ASP P 27 -7.207 -7.822 -4.373 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.212 -9.757 -2.348 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.708 -10.155 -4.821 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -6.978 -10.215 -5.092 1.00 0.00 H new ATOM 485 N MET P 28 -5.678 -10.746 -2.109 1.00 0.00 N ATOM 486 CA MET P 28 -4.335 -10.942 -1.531 1.00 0.00 C ATOM 487 C MET P 28 -3.180 -10.456 -2.433 1.00 0.00 C ATOM 488 O MET P 28 -2.118 -10.099 -1.927 1.00 0.00 O ATOM 489 CB MET P 28 -4.122 -12.421 -1.169 1.00 0.00 C ATOM 490 CG MET P 28 -4.090 -13.356 -2.391 1.00 0.00 C ATOM 491 SD MET P 28 -3.426 -15.010 -2.071 1.00 0.00 S ATOM 492 CE MET P 28 -1.656 -14.596 -2.036 1.00 0.00 C ATOM 0 H MET P 28 -6.246 -11.593 -2.118 1.00 0.00 H new ATOM 0 HA MET P 28 -4.306 -10.320 -0.636 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.185 -12.521 -0.621 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.919 -12.741 -0.498 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.103 -13.457 -2.779 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.494 -12.887 -3.173 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.139 -15.141 -2.826 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.530 -13.525 -2.192 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.236 -14.874 -1.069 1.00 0.00 H new ATOM 502 N SER P 29 -3.381 -10.424 -3.756 1.00 0.00 N ATOM 503 CA SER P 29 -2.392 -9.938 -4.724 1.00 0.00 C ATOM 504 C SER P 29 -2.472 -8.414 -4.913 1.00 0.00 C ATOM 505 O SER P 29 -1.457 -7.717 -4.856 1.00 0.00 O ATOM 506 CB SER P 29 -2.578 -10.674 -6.057 1.00 0.00 C ATOM 507 OG SER P 29 -1.548 -10.329 -6.969 1.00 0.00 O ATOM 0 H SER P 29 -4.248 -10.740 -4.190 1.00 0.00 H new ATOM 0 HA SER P 29 -1.396 -10.149 -4.334 1.00 0.00 H new ATOM 0 HB2 SER P 29 -2.574 -11.751 -5.887 1.00 0.00 H new ATOM 0 HB3 SER P 29 -3.548 -10.422 -6.485 1.00 0.00 H new ATOM 0 HG SER P 29 -1.683 -10.810 -7.812 1.00 0.00 H new ATOM 513 N THR P 30 -3.682 -7.864 -5.077 1.00 0.00 N ATOM 514 CA THR P 30 -3.902 -6.424 -5.311 1.00 0.00 C ATOM 515 C THR P 30 -3.815 -5.578 -4.042 1.00 0.00 C ATOM 516 O THR P 30 -3.314 -4.460 -4.098 1.00 0.00 O ATOM 517 CB THR P 30 -5.217 -6.143 -6.053 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.211 -7.101 -5.764 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.013 -6.166 -7.566 1.00 0.00 C ATOM 0 H THR P 30 -4.545 -8.407 -5.051 1.00 0.00 H new ATOM 0 HA THR P 30 -3.076 -6.120 -5.954 1.00 0.00 H new ATOM 0 HB THR P 30 -5.537 -5.158 -5.713 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.971 -6.978 -6.371 1.00 0.00 H new ATOM 0 HG21 THR P 30 -5.961 -5.964 -8.064 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.286 -5.404 -7.847 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.646 -7.147 -7.869 1.00 0.00 H new ATOM 527 N ARG P 31 -4.211 -6.089 -2.874 1.00 0.00 N ATOM 528 CA ARG P 31 -3.951 -5.448 -1.574 1.00 0.00 C ATOM 529 C ARG P 31 -2.452 -5.287 -1.316 1.00 0.00 C ATOM 530 O ARG P 31 -2.011 -4.207 -0.933 1.00 0.00 O ATOM 531 CB ARG P 31 -4.596 -6.266 -0.444 1.00 0.00 C ATOM 532 CG ARG P 31 -6.129 -6.182 -0.460 1.00 0.00 C ATOM 533 CD ARG P 31 -6.765 -6.763 0.804 1.00 0.00 C ATOM 534 NE ARG P 31 -6.504 -8.205 0.967 1.00 0.00 N ATOM 535 CZ ARG P 31 -7.312 -9.219 0.740 1.00 0.00 C ATOM 536 NH1 ARG P 31 -8.480 -9.106 0.177 1.00 0.00 N ATOM 537 NH2 ARG P 31 -6.918 -10.401 1.096 1.00 0.00 N ATOM 0 H ARG P 31 -4.726 -6.966 -2.799 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.394 -4.452 -1.598 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.291 -7.309 -0.535 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.226 -5.908 0.517 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.431 -5.140 -0.568 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.509 -6.716 -1.331 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.384 -6.229 1.675 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.842 -6.595 0.773 1.00 0.00 H new ATOM 0 HE ARG P 31 -5.572 -8.450 1.301 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -8.818 -8.190 -0.117 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -9.058 -9.934 0.030 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -6.007 -10.523 1.537 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -7.519 -11.209 0.935 1.00 0.00 H new ATOM 551 N GLU P 32 -1.654 -6.322 -1.583 1.00 0.00 N ATOM 552 CA GLU P 32 -0.188 -6.222 -1.538 1.00 0.00 C ATOM 553 C GLU P 32 0.347 -5.208 -2.562 1.00 0.00 C ATOM 554 O GLU P 32 1.199 -4.396 -2.215 1.00 0.00 O ATOM 555 CB GLU P 32 0.473 -7.590 -1.773 1.00 0.00 C ATOM 556 CG GLU P 32 0.363 -8.510 -0.550 1.00 0.00 C ATOM 557 CD GLU P 32 1.069 -9.875 -0.724 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.704 -10.143 -1.776 1.00 0.00 O ATOM 559 OE2 GLU P 32 1.029 -10.693 0.228 1.00 0.00 O ATOM 0 H GLU P 32 -1.999 -7.248 -1.835 1.00 0.00 H new ATOM 0 HA GLU P 32 0.070 -5.871 -0.539 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.006 -8.073 -2.631 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.524 -7.445 -2.022 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.788 -8.000 0.315 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.691 -8.683 -0.332 1.00 0.00 H new ATOM 566 N GLU P 33 -0.186 -5.191 -3.789 1.00 0.00 N ATOM 567 CA GLU P 33 0.255 -4.279 -4.864 1.00 0.00 C ATOM 568 C GLU P 33 0.252 -2.804 -4.435 1.00 0.00 C ATOM 569 O GLU P 33 1.182 -2.079 -4.788 1.00 0.00 O ATOM 570 CB GLU P 33 -0.636 -4.467 -6.114 1.00 0.00 C ATOM 571 CG GLU P 33 -0.319 -3.551 -7.307 1.00 0.00 C ATOM 572 CD GLU P 33 -1.442 -3.610 -8.362 1.00 0.00 C ATOM 573 OE1 GLU P 33 -2.424 -2.832 -8.255 1.00 0.00 O ATOM 574 OE2 GLU P 33 -1.344 -4.415 -9.319 1.00 0.00 O ATOM 0 H GLU P 33 -0.943 -5.814 -4.072 1.00 0.00 H new ATOM 0 HA GLU P 33 1.287 -4.539 -5.098 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.553 -5.503 -6.444 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.674 -4.307 -5.824 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.195 -2.525 -6.960 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.626 -3.851 -7.759 1.00 0.00 H new ATOM 581 N ILE P 34 -0.742 -2.357 -3.658 1.00 0.00 N ATOM 582 CA ILE P 34 -0.812 -0.970 -3.160 1.00 0.00 C ATOM 583 C ILE P 34 0.023 -0.789 -1.883 1.00 0.00 C ATOM 584 O ILE P 34 0.616 0.269 -1.671 1.00 0.00 O ATOM 585 CB ILE P 34 -2.277 -0.463 -3.035 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.965 -0.733 -1.680 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.158 -1.053 -4.154 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.734 0.376 -0.642 1.00 0.00 C ATOM 0 H ILE P 34 -1.521 -2.942 -3.355 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.354 -0.323 -3.908 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.185 0.620 -3.123 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.036 -0.850 -1.843 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.599 -1.678 -1.278 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.178 -0.685 -4.046 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.764 -0.752 -5.125 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.156 -2.141 -4.083 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.246 0.119 0.285 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.666 0.478 -0.450 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.126 1.319 -1.024 1.00 0.00 H new ATOM 600 N ALA P 35 0.116 -1.825 -1.042 1.00 0.00 N ATOM 601 CA ALA P 35 0.827 -1.790 0.237 1.00 0.00 C ATOM 602 C ALA P 35 2.358 -1.706 0.068 1.00 0.00 C ATOM 603 O ALA P 35 3.063 -1.131 0.902 1.00 0.00 O ATOM 604 CB ALA P 35 0.425 -3.039 1.029 1.00 0.00 C ATOM 0 H ALA P 35 -0.311 -2.730 -1.238 1.00 0.00 H new ATOM 0 HA ALA P 35 0.545 -0.885 0.775 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.940 -3.042 1.990 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.652 -3.034 1.195 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.701 -3.931 0.467 1.00 0.00 H new ATOM 610 N VAL P 36 2.856 -2.256 -1.043 1.00 0.00 N ATOM 611 CA VAL P 36 4.274 -2.465 -1.375 1.00 0.00 C ATOM 612 C VAL P 36 5.092 -1.171 -1.466 1.00 0.00 C ATOM 613 O VAL P 36 6.281 -1.179 -1.139 1.00 0.00 O ATOM 614 CB VAL P 36 4.315 -3.299 -2.681 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.475 -3.028 -3.641 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.319 -4.792 -2.336 1.00 0.00 C ATOM 0 H VAL P 36 2.241 -2.590 -1.785 1.00 0.00 H new ATOM 0 HA VAL P 36 4.760 -3.004 -0.562 1.00 0.00 H new ATOM 0 HB VAL P 36 3.420 -2.983 -3.217 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.385 -3.676 -4.513 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.448 -1.986 -3.960 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.420 -3.228 -3.136 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.348 -5.378 -3.255 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.195 -5.023 -1.731 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.417 -5.039 -1.777 1.00 0.00 H new ATOM 626 N TRP P 37 4.469 -0.057 -1.855 1.00 0.00 N ATOM 627 CA TRP P 37 5.109 1.263 -1.998 1.00 0.00 C ATOM 628 C TRP P 37 4.538 2.327 -1.045 1.00 0.00 C ATOM 629 O TRP P 37 4.915 3.498 -1.121 1.00 0.00 O ATOM 630 CB TRP P 37 5.074 1.696 -3.469 1.00 0.00 C ATOM 631 CG TRP P 37 3.750 1.543 -4.146 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.293 0.399 -4.695 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.681 2.518 -4.313 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.004 0.578 -5.135 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.565 1.868 -4.922 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.542 3.883 -3.994 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.355 2.533 -5.174 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.340 4.567 -4.262 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.247 3.895 -4.840 1.00 0.00 C ATOM 0 H TRP P 37 3.476 -0.042 -2.087 1.00 0.00 H new ATOM 0 HA TRP P 37 6.151 1.164 -1.693 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.377 2.741 -3.531 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.815 1.116 -4.020 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.856 -0.519 -4.776 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.440 -0.154 -5.567 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.367 4.411 -3.539 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.479 2.008 -5.617 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.257 5.617 -4.022 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.675 4.425 -5.027 1.00 0.00 H new ATOM 650 N THR P 38 3.658 1.923 -0.124 1.00 0.00 N ATOM 651 CA THR P 38 3.008 2.810 0.863 1.00 0.00 C ATOM 652 C THR P 38 3.398 2.496 2.309 1.00 0.00 C ATOM 653 O THR P 38 2.874 3.117 3.232 1.00 0.00 O ATOM 654 CB THR P 38 1.482 2.822 0.688 1.00 0.00 C ATOM 655 OG1 THR P 38 0.963 1.522 0.802 1.00 0.00 O ATOM 656 CG2 THR P 38 1.085 3.354 -0.689 1.00 0.00 C ATOM 0 H THR P 38 3.367 0.949 -0.037 1.00 0.00 H new ATOM 0 HA THR P 38 3.383 3.813 0.658 1.00 0.00 H new ATOM 0 HB THR P 38 1.080 3.469 1.468 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.861 1.131 -0.091 1.00 0.00 H new ATOM 0 HG21 THR P 38 -0.001 3.350 -0.781 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.455 4.372 -0.806 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.517 2.720 -1.463 1.00 0.00 H new ATOM 664 N ASN P 39 4.345 1.574 2.531 1.00 0.00 N ATOM 665 CA ASN P 39 4.783 1.107 3.856 1.00 0.00 C ATOM 666 C ASN P 39 3.629 0.511 4.702 1.00 0.00 C ATOM 667 O ASN P 39 3.511 0.762 5.905 1.00 0.00 O ATOM 668 CB ASN P 39 5.599 2.220 4.550 1.00 0.00 C ATOM 669 CG ASN P 39 6.615 1.692 5.555 1.00 0.00 C ATOM 670 OD1 ASN P 39 7.817 1.715 5.330 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.176 1.198 6.690 1.00 0.00 N ATOM 0 H ASN P 39 4.845 1.117 1.768 1.00 0.00 H new ATOM 0 HA ASN P 39 5.453 0.256 3.733 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.120 2.804 3.792 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.914 2.898 5.060 1.00 0.00 H new ATOM 0 HD21 ASN P 39 6.836 0.836 7.378 1.00 0.00 H new ATOM 0 HD22 ASN P 39 5.175 1.176 6.883 1.00 0.00 H new ATOM 678 N LEU P 40 2.762 -0.269 4.054 1.00 0.00 N ATOM 679 CA LEU P 40 1.653 -1.017 4.661 1.00 0.00 C ATOM 680 C LEU P 40 1.841 -2.538 4.489 1.00 0.00 C ATOM 681 O LEU P 40 2.804 -3.004 3.876 1.00 0.00 O ATOM 682 CB LEU P 40 0.327 -0.532 4.027 1.00 0.00 C ATOM 683 CG LEU P 40 -0.057 0.931 4.302 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.351 1.263 3.559 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.293 1.174 5.791 1.00 0.00 C ATOM 0 H LEU P 40 2.814 -0.405 3.044 1.00 0.00 H new ATOM 0 HA LEU P 40 1.630 -0.829 5.734 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.390 -0.673 2.948 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.479 -1.172 4.386 1.00 0.00 H new ATOM 0 HG LEU P 40 0.765 1.561 3.963 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.626 2.300 3.752 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.203 1.120 2.489 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.148 0.606 3.906 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.563 2.218 5.951 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.102 0.533 6.141 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.617 0.945 6.346 1.00 0.00 H new ATOM 697 N THR P 41 0.893 -3.317 5.018 1.00 0.00 N ATOM 698 CA THR P 41 0.740 -4.761 4.758 1.00 0.00 C ATOM 699 C THR P 41 -0.682 -5.042 4.263 1.00 0.00 C ATOM 700 O THR P 41 -1.576 -4.216 4.450 1.00 0.00 O ATOM 701 CB THR P 41 1.125 -5.600 5.988 1.00 0.00 C ATOM 702 OG1 THR P 41 1.082 -6.972 5.661 1.00 0.00 O ATOM 703 CG2 THR P 41 0.213 -5.378 7.195 1.00 0.00 C ATOM 0 H THR P 41 0.187 -2.954 5.659 1.00 0.00 H new ATOM 0 HA THR P 41 1.432 -5.062 3.971 1.00 0.00 H new ATOM 0 HB THR P 41 2.129 -5.278 6.265 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.329 -7.503 6.446 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.547 -6.003 8.023 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.252 -4.330 7.493 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.811 -5.642 6.931 1.00 0.00 H new ATOM 711 N GLU P 42 -0.936 -6.190 3.631 1.00 0.00 N ATOM 712 CA GLU P 42 -2.233 -6.478 2.996 1.00 0.00 C ATOM 713 C GLU P 42 -3.412 -6.452 3.981 1.00 0.00 C ATOM 714 O GLU P 42 -4.523 -6.081 3.606 1.00 0.00 O ATOM 715 CB GLU P 42 -2.150 -7.787 2.201 1.00 0.00 C ATOM 716 CG GLU P 42 -2.296 -9.094 2.997 1.00 0.00 C ATOM 717 CD GLU P 42 -3.765 -9.517 3.177 1.00 0.00 C ATOM 718 OE1 GLU P 42 -4.469 -9.744 2.166 1.00 0.00 O ATOM 719 OE2 GLU P 42 -4.245 -9.654 4.324 1.00 0.00 O ATOM 0 H GLU P 42 -0.256 -6.945 3.543 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.445 -5.669 2.297 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -2.925 -7.768 1.434 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.191 -7.810 1.684 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -1.753 -9.889 2.486 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -1.834 -8.972 3.977 1.00 0.00 H new ATOM 726 N ALA P 43 -3.154 -6.761 5.256 1.00 0.00 N ATOM 727 CA ALA P 43 -4.134 -6.690 6.338 1.00 0.00 C ATOM 728 C ALA P 43 -4.575 -5.246 6.642 1.00 0.00 C ATOM 729 O ALA P 43 -5.765 -5.008 6.840 1.00 0.00 O ATOM 730 CB ALA P 43 -3.548 -7.384 7.574 1.00 0.00 C ATOM 0 H ALA P 43 -2.235 -7.075 5.569 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.042 -7.207 6.027 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.268 -7.340 8.392 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.331 -8.426 7.338 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.629 -6.880 7.872 1.00 0.00 H new ATOM 736 N ARG P 44 -3.666 -4.259 6.598 1.00 0.00 N ATOM 737 CA ARG P 44 -4.011 -2.824 6.701 1.00 0.00 C ATOM 738 C ARG P 44 -4.950 -2.407 5.577 1.00 0.00 C ATOM 739 O ARG P 44 -5.949 -1.740 5.831 1.00 0.00 O ATOM 740 CB ARG P 44 -2.753 -1.938 6.635 1.00 0.00 C ATOM 741 CG ARG P 44 -1.867 -1.955 7.886 1.00 0.00 C ATOM 742 CD ARG P 44 -2.611 -1.352 9.082 1.00 0.00 C ATOM 743 NE ARG P 44 -1.683 -0.738 10.052 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.422 0.551 10.192 1.00 0.00 C ATOM 745 NH1 ARG P 44 -1.972 1.475 9.459 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.584 0.969 11.093 1.00 0.00 N ATOM 0 H ARG P 44 -2.666 -4.430 6.490 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.502 -2.687 7.665 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.153 -2.253 5.782 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.063 -0.911 6.445 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.570 -2.979 8.114 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.953 -1.392 7.698 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -3.318 -0.601 8.729 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.193 -2.129 9.577 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.192 -1.374 10.680 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.641 1.219 8.733 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -1.734 2.455 9.610 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -0.117 0.300 11.705 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.393 1.966 11.188 1.00 0.00 H new ATOM 760 N VAL P 45 -4.656 -2.837 4.349 1.00 0.00 N ATOM 761 CA VAL P 45 -5.488 -2.543 3.172 1.00 0.00 C ATOM 762 C VAL P 45 -6.857 -3.215 3.303 1.00 0.00 C ATOM 763 O VAL P 45 -7.877 -2.558 3.112 1.00 0.00 O ATOM 764 CB VAL P 45 -4.783 -2.952 1.866 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.536 -2.422 0.642 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.351 -2.407 1.817 1.00 0.00 C ATOM 0 H VAL P 45 -3.833 -3.401 4.138 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.642 -1.465 3.127 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.766 -4.042 1.847 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.015 -2.726 -0.266 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.548 -2.828 0.633 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.582 -1.334 0.686 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.878 -2.711 0.884 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.374 -1.319 1.874 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.782 -2.803 2.658 1.00 0.00 H new ATOM 776 N ARG P 46 -6.904 -4.485 3.729 1.00 0.00 N ATOM 777 CA ARG P 46 -8.146 -5.230 3.993 1.00 0.00 C ATOM 778 C ARG P 46 -9.024 -4.517 5.030 1.00 0.00 C ATOM 779 O ARG P 46 -10.208 -4.299 4.787 1.00 0.00 O ATOM 780 CB ARG P 46 -7.771 -6.652 4.447 1.00 0.00 C ATOM 781 CG ARG P 46 -8.960 -7.619 4.405 1.00 0.00 C ATOM 782 CD ARG P 46 -8.680 -8.895 5.210 1.00 0.00 C ATOM 783 NE ARG P 46 -7.516 -9.664 4.714 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.442 -10.968 4.513 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.472 -11.762 4.604 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.298 -11.502 4.216 1.00 0.00 N ATOM 0 H ARG P 46 -6.063 -5.036 3.904 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.740 -5.284 3.081 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -6.974 -7.034 3.809 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.376 -6.613 5.462 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.846 -7.124 4.803 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.179 -7.882 3.370 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.510 -8.627 6.253 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.564 -9.532 5.184 1.00 0.00 H new ATOM 0 HE ARG P 46 -6.675 -9.126 4.503 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -9.389 -11.383 4.840 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.361 -12.762 4.439 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -5.466 -10.916 4.140 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.230 -12.508 4.059 1.00 0.00 H new ATOM 800 N VAL P 47 -8.434 -4.096 6.152 1.00 0.00 N ATOM 801 CA VAL P 47 -9.109 -3.350 7.231 1.00 0.00 C ATOM 802 C VAL P 47 -9.608 -1.989 6.745 1.00 0.00 C ATOM 803 O VAL P 47 -10.757 -1.631 7.012 1.00 0.00 O ATOM 804 CB VAL P 47 -8.161 -3.194 8.440 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.675 -2.206 9.496 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.973 -4.545 9.138 1.00 0.00 C ATOM 0 H VAL P 47 -7.447 -4.266 6.345 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.984 -3.920 7.544 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.226 -2.810 8.032 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.960 -2.146 10.316 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.794 -1.221 9.045 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.637 -2.549 9.877 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.303 -4.425 9.989 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.939 -4.913 9.485 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.544 -5.260 8.437 1.00 0.00 H new ATOM 816 N TRP P 48 -8.789 -1.241 6.002 1.00 0.00 N ATOM 817 CA TRP P 48 -9.171 0.074 5.484 1.00 0.00 C ATOM 818 C TRP P 48 -10.328 -0.027 4.487 1.00 0.00 C ATOM 819 O TRP P 48 -11.322 0.676 4.640 1.00 0.00 O ATOM 820 CB TRP P 48 -7.963 0.759 4.843 1.00 0.00 C ATOM 821 CG TRP P 48 -8.194 2.208 4.548 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.853 3.233 5.363 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.840 2.822 3.387 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.220 4.429 4.782 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.825 4.239 3.560 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.427 2.330 2.202 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.353 5.119 2.604 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -9.979 3.200 1.244 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.955 4.590 1.450 1.00 0.00 C ATOM 0 H TRP P 48 -7.845 -1.529 5.743 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.516 0.678 6.323 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.104 0.663 5.507 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.710 0.242 3.917 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.367 3.130 6.322 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.062 5.343 5.206 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.453 1.265 2.027 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.298 6.187 2.753 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.423 2.798 0.346 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.399 5.252 0.721 1.00 0.00 H new ATOM 840 N PHE P 49 -10.258 -0.950 3.523 1.00 0.00 N ATOM 841 CA PHE P 49 -11.325 -1.175 2.540 1.00 0.00 C ATOM 842 C PHE P 49 -12.613 -1.700 3.194 1.00 0.00 C ATOM 843 O PHE P 49 -13.707 -1.319 2.776 1.00 0.00 O ATOM 844 CB PHE P 49 -10.829 -2.118 1.432 1.00 0.00 C ATOM 845 CG PHE P 49 -10.094 -1.416 0.300 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.836 -0.812 0.507 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.686 -1.346 -0.975 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.186 -0.138 -0.542 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.023 -0.692 -2.024 1.00 0.00 C ATOM 850 CZ PHE P 49 -8.780 -0.080 -1.810 1.00 0.00 C ATOM 0 H PHE P 49 -9.455 -1.567 3.401 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.578 -0.214 2.092 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.167 -2.863 1.873 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.682 -2.655 1.018 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.368 -0.868 1.479 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.652 -1.797 -1.146 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.230 0.334 -0.371 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.474 -0.660 -3.005 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.282 0.434 -2.619 1.00 0.00 H new ATOM 860 N LYS P 50 -12.506 -2.495 4.268 1.00 0.00 N ATOM 861 CA LYS P 50 -13.669 -2.960 5.049 1.00 0.00 C ATOM 862 C LYS P 50 -14.364 -1.795 5.760 1.00 0.00 C ATOM 863 O LYS P 50 -15.583 -1.653 5.661 1.00 0.00 O ATOM 864 CB LYS P 50 -13.233 -4.073 6.020 1.00 0.00 C ATOM 865 CG LYS P 50 -14.429 -4.687 6.769 1.00 0.00 C ATOM 866 CD LYS P 50 -14.049 -5.904 7.628 1.00 0.00 C ATOM 867 CE LYS P 50 -13.119 -5.533 8.791 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.851 -6.704 9.669 1.00 0.00 N ATOM 0 H LYS P 50 -11.612 -2.836 4.623 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.409 -3.383 4.370 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.713 -4.854 5.466 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.523 -3.667 6.741 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.878 -3.926 7.408 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.188 -4.985 6.045 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.955 -6.363 8.023 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.561 -6.650 7.000 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.178 -5.149 8.398 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.570 -4.732 9.378 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.220 -6.419 10.445 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.747 -7.055 10.063 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.399 -7.458 9.114 1.00 0.00 H new ATOM 882 N ASN P 51 -13.591 -0.907 6.393 1.00 0.00 N ATOM 883 CA ASN P 51 -14.118 0.333 6.975 1.00 0.00 C ATOM 884 C ASN P 51 -14.674 1.280 5.897 1.00 0.00 C ATOM 885 O ASN P 51 -15.715 1.903 6.103 1.00 0.00 O ATOM 886 CB ASN P 51 -13.028 1.012 7.825 1.00 0.00 C ATOM 887 CG ASN P 51 -12.893 0.384 9.200 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.525 0.797 10.161 1.00 0.00 O ATOM 889 ND2 ASN P 51 -12.081 -0.637 9.341 1.00 0.00 N ATOM 0 H ASN P 51 -12.586 -1.026 6.517 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.957 0.082 7.623 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.073 0.949 7.304 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.262 2.071 7.933 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.978 -1.085 10.252 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.553 -0.983 8.540 1.00 0.00 H new