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= -0.0402 K(o=0.83,f=-3!) USER MOD Set 1.2: P 30 THR OG1 : rot -160:sc= 0.867 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.317 USER MOD Single : P 10 SER OG : rot 180:sc= 0 USER MOD Single : P 11 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : P 12 GLN : amide:sc= 1.33 K(o=1.3,f=-3.8!) USER MOD Single : P 14 GLN : amide:sc= 0.807 K(o=0.81,f=-0.032) USER MOD Single : P 19 THR OG1 : rot -120:sc= 0.665 USER MOD Single : P 21 GLN : amide:sc= 0.921 K(o=0.92,f=-0.038) USER MOD Single : P 24 HIS : no HD1:sc= -0.0485 X(o=-0.048,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -177:sc= 0 (180deg=-0.0117) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -98:sc= 0.987 USER MOD Single : P 39 ASN : amide:sc= 0.585 K(o=0.59,f=0) USER MOD Single : P 41 THR OG1 : rot 180:sc=-0.000657 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.793 5.260 10.237 1.00 0.00 N ATOM 159 CA PHE P 8 -2.392 5.626 8.871 1.00 0.00 C ATOM 160 C PHE P 8 -1.931 7.089 8.798 1.00 0.00 C ATOM 161 O PHE P 8 -2.308 7.914 9.636 1.00 0.00 O ATOM 162 CB PHE P 8 -3.551 5.374 7.898 1.00 0.00 C ATOM 163 CG PHE P 8 -3.997 3.926 7.780 1.00 0.00 C ATOM 164 CD1 PHE P 8 -4.914 3.387 8.703 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.516 3.123 6.728 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.341 2.052 8.581 1.00 0.00 C ATOM 167 CE2 PHE P 8 -3.958 1.794 6.595 1.00 0.00 C ATOM 168 CZ PHE P 8 -4.867 1.257 7.524 1.00 0.00 C ATOM 0 HA PHE P 8 -1.547 5.000 8.584 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.404 5.975 8.212 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.258 5.728 6.910 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.291 4.001 9.508 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.806 3.528 6.022 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.033 1.638 9.300 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.599 1.185 5.778 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.200 0.235 7.425 1.00 0.00 H new ATOM 178 N THR P 9 -1.136 7.424 7.780 1.00 0.00 N ATOM 179 CA THR P 9 -0.643 8.793 7.542 1.00 0.00 C ATOM 180 C THR P 9 -1.540 9.547 6.569 1.00 0.00 C ATOM 181 O THR P 9 -2.203 8.948 5.718 1.00 0.00 O ATOM 182 CB THR P 9 0.811 8.845 7.034 1.00 0.00 C ATOM 183 OG1 THR P 9 0.877 8.582 5.648 1.00 0.00 O ATOM 184 CG2 THR P 9 1.742 7.870 7.748 1.00 0.00 C ATOM 0 H THR P 9 -0.810 6.750 7.088 1.00 0.00 H new ATOM 0 HA THR P 9 -0.667 9.277 8.519 1.00 0.00 H new ATOM 0 HB THR P 9 1.149 9.858 7.251 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.810 8.623 5.351 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.748 7.962 7.339 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.761 8.099 8.813 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.383 6.851 7.603 1.00 0.00 H new ATOM 192 N SER P 10 -1.492 10.880 6.614 1.00 0.00 N ATOM 193 CA SER P 10 -2.214 11.750 5.677 1.00 0.00 C ATOM 194 C SER P 10 -1.798 11.580 4.207 1.00 0.00 C ATOM 195 O SER P 10 -2.472 12.129 3.337 1.00 0.00 O ATOM 196 CB SER P 10 -2.069 13.220 6.085 1.00 0.00 C ATOM 197 OG SER P 10 -2.311 13.395 7.476 1.00 0.00 O ATOM 0 H SER P 10 -0.947 11.393 7.307 1.00 0.00 H new ATOM 0 HA SER P 10 -3.257 11.438 5.740 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.066 13.570 5.841 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.768 13.830 5.512 1.00 0.00 H new ATOM 0 HG SER P 10 -2.210 14.342 7.709 1.00 0.00 H new ATOM 203 N GLN P 11 -0.736 10.815 3.913 1.00 0.00 N ATOM 204 CA GLN P 11 -0.318 10.428 2.560 1.00 0.00 C ATOM 205 C GLN P 11 -0.802 9.015 2.177 1.00 0.00 C ATOM 206 O GLN P 11 -1.310 8.831 1.072 1.00 0.00 O ATOM 207 CB GLN P 11 1.209 10.570 2.457 1.00 0.00 C ATOM 208 CG GLN P 11 1.706 10.429 1.008 1.00 0.00 C ATOM 209 CD GLN P 11 3.215 10.638 0.845 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.965 10.881 1.784 1.00 0.00 O ATOM 211 NE2 GLN P 11 3.724 10.551 -0.366 1.00 0.00 N ATOM 0 H GLN P 11 -0.125 10.437 4.636 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.788 11.095 1.838 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.510 11.541 2.850 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.686 9.813 3.079 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.445 9.437 0.640 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.180 11.150 0.382 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.117 10.350 -1.161 1.00 0.00 H new ATOM 0 HE22 GLN P 11 4.725 10.685 -0.509 1.00 0.00 H new ATOM 220 N GLN P 12 -0.721 8.028 3.082 1.00 0.00 N ATOM 221 CA GLN P 12 -1.181 6.648 2.827 1.00 0.00 C ATOM 222 C GLN P 12 -2.673 6.612 2.473 1.00 0.00 C ATOM 223 O GLN P 12 -3.082 5.960 1.510 1.00 0.00 O ATOM 224 CB GLN P 12 -0.959 5.780 4.073 1.00 0.00 C ATOM 225 CG GLN P 12 0.518 5.481 4.334 1.00 0.00 C ATOM 226 CD GLN P 12 0.725 4.715 5.639 1.00 0.00 C ATOM 227 OE1 GLN P 12 -0.004 4.858 6.612 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.726 3.871 5.698 1.00 0.00 N ATOM 0 H GLN P 12 -0.334 8.162 4.016 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.605 6.263 1.986 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.381 6.285 4.942 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.500 4.841 3.956 1.00 0.00 H new ATOM 0 HG2 GLN P 12 0.922 4.900 3.505 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.076 6.416 4.370 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.337 3.747 4.891 1.00 0.00 H new ATOM 0 HE22 GLN P 12 1.894 3.338 6.551 1.00 0.00 H new ATOM 237 N LEU P 13 -3.471 7.376 3.223 1.00 0.00 N ATOM 238 CA LEU P 13 -4.916 7.534 3.031 1.00 0.00 C ATOM 239 C LEU P 13 -5.294 8.007 1.616 1.00 0.00 C ATOM 240 O LEU P 13 -6.344 7.620 1.102 1.00 0.00 O ATOM 241 CB LEU P 13 -5.418 8.548 4.072 1.00 0.00 C ATOM 242 CG LEU P 13 -5.274 8.070 5.531 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.457 9.237 6.497 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.267 6.963 5.867 1.00 0.00 C ATOM 0 H LEU P 13 -3.117 7.921 4.009 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.385 6.558 3.157 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.868 9.481 3.950 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.467 8.768 3.874 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.268 7.664 5.639 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.352 8.881 7.522 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.701 9.996 6.298 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.449 9.668 6.363 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.132 6.655 6.904 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.283 7.331 5.727 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.097 6.110 5.210 1.00 0.00 H new ATOM 256 N GLN P 14 -4.432 8.803 0.972 1.00 0.00 N ATOM 257 CA GLN P 14 -4.659 9.302 -0.391 1.00 0.00 C ATOM 258 C GLN P 14 -4.523 8.180 -1.425 1.00 0.00 C ATOM 259 O GLN P 14 -5.346 8.068 -2.331 1.00 0.00 O ATOM 260 CB GLN P 14 -3.687 10.442 -0.748 1.00 0.00 C ATOM 261 CG GLN P 14 -3.553 11.539 0.314 1.00 0.00 C ATOM 262 CD GLN P 14 -4.870 12.191 0.729 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.798 12.377 -0.048 1.00 0.00 O ATOM 264 NE2 GLN P 14 -4.988 12.578 1.980 1.00 0.00 N ATOM 0 H GLN P 14 -3.554 9.121 1.383 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.678 9.689 -0.415 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.702 10.014 -0.932 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -4.015 10.900 -1.681 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.080 11.113 1.199 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.884 12.312 -0.064 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.221 12.428 2.635 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.847 13.029 2.296 1.00 0.00 H new ATOM 273 N GLU P 15 -3.513 7.319 -1.274 1.00 0.00 N ATOM 274 CA GLU P 15 -3.281 6.186 -2.180 1.00 0.00 C ATOM 275 C GLU P 15 -4.351 5.101 -2.014 1.00 0.00 C ATOM 276 O GLU P 15 -4.785 4.494 -2.996 1.00 0.00 O ATOM 277 CB GLU P 15 -1.872 5.606 -1.969 1.00 0.00 C ATOM 278 CG GLU P 15 -0.736 6.645 -2.004 1.00 0.00 C ATOM 279 CD GLU P 15 -0.733 7.559 -3.250 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.138 7.125 -4.354 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.289 8.729 -3.135 1.00 0.00 O ATOM 0 H GLU P 15 -2.830 7.386 -0.519 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.352 6.558 -3.202 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.846 5.092 -1.008 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.684 4.856 -2.737 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.806 7.269 -1.113 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.218 6.121 -1.953 1.00 0.00 H new ATOM 288 N LEU P 16 -4.837 4.915 -0.783 1.00 0.00 N ATOM 289 CA LEU P 16 -5.948 4.024 -0.457 1.00 0.00 C ATOM 290 C LEU P 16 -7.265 4.505 -1.085 1.00 0.00 C ATOM 291 O LEU P 16 -7.911 3.741 -1.802 1.00 0.00 O ATOM 292 CB LEU P 16 -6.048 3.917 1.071 1.00 0.00 C ATOM 293 CG LEU P 16 -4.926 3.063 1.688 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.736 3.416 3.159 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.253 1.574 1.571 1.00 0.00 C ATOM 0 H LEU P 16 -4.457 5.394 0.034 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.761 3.036 -0.878 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.015 4.917 1.503 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.013 3.486 1.337 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.007 3.274 1.141 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -3.939 2.803 3.580 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.470 4.469 3.249 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.663 3.228 3.701 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.447 0.989 2.013 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.185 1.364 2.096 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.361 1.307 0.520 1.00 0.00 H new ATOM 307 N GLU P 17 -7.650 5.774 -0.903 1.00 0.00 N ATOM 308 CA GLU P 17 -8.897 6.275 -1.506 1.00 0.00 C ATOM 309 C GLU P 17 -8.821 6.509 -3.022 1.00 0.00 C ATOM 310 O GLU P 17 -9.859 6.493 -3.687 1.00 0.00 O ATOM 311 CB GLU P 17 -9.479 7.462 -0.728 1.00 0.00 C ATOM 312 CG GLU P 17 -8.904 8.853 -1.018 1.00 0.00 C ATOM 313 CD GLU P 17 -9.678 9.953 -0.253 1.00 0.00 C ATOM 314 OE1 GLU P 17 -10.443 9.639 0.696 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.550 11.146 -0.622 1.00 0.00 O ATOM 0 H GLU P 17 -7.131 6.461 -0.356 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.615 5.461 -1.408 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.551 7.496 -0.920 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.351 7.261 0.336 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.852 8.881 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.949 9.051 -2.089 1.00 0.00 H new ATOM 322 N ALA P 18 -7.619 6.648 -3.590 1.00 0.00 N ATOM 323 CA ALA P 18 -7.400 6.662 -5.037 1.00 0.00 C ATOM 324 C ALA P 18 -7.506 5.256 -5.654 1.00 0.00 C ATOM 325 O ALA P 18 -8.235 5.068 -6.630 1.00 0.00 O ATOM 326 CB ALA P 18 -6.044 7.313 -5.340 1.00 0.00 C ATOM 0 H ALA P 18 -6.761 6.755 -3.049 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.189 7.254 -5.500 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.879 7.325 -6.417 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -6.038 8.335 -4.961 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.251 6.743 -4.857 1.00 0.00 H new ATOM 332 N THR P 19 -6.851 4.239 -5.078 1.00 0.00 N ATOM 333 CA THR P 19 -6.917 2.863 -5.613 1.00 0.00 C ATOM 334 C THR P 19 -8.299 2.224 -5.420 1.00 0.00 C ATOM 335 O THR P 19 -8.722 1.407 -6.237 1.00 0.00 O ATOM 336 CB THR P 19 -5.778 1.987 -5.071 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.568 0.911 -5.963 1.00 0.00 O ATOM 338 CG2 THR P 19 -6.037 1.392 -3.689 1.00 0.00 C ATOM 0 H THR P 19 -6.271 4.337 -4.245 1.00 0.00 H new ATOM 0 HA THR P 19 -6.771 2.934 -6.691 1.00 0.00 H new ATOM 0 HB THR P 19 -4.914 2.645 -4.982 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.711 0.063 -5.492 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.181 0.789 -3.386 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.187 2.196 -2.969 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.928 0.765 -3.724 1.00 0.00 H new ATOM 346 N PHE P 20 -9.057 2.677 -4.415 1.00 0.00 N ATOM 347 CA PHE P 20 -10.468 2.342 -4.190 1.00 0.00 C ATOM 348 C PHE P 20 -11.364 2.720 -5.386 1.00 0.00 C ATOM 349 O PHE P 20 -12.387 2.074 -5.607 1.00 0.00 O ATOM 350 CB PHE P 20 -10.908 3.041 -2.888 1.00 0.00 C ATOM 351 CG PHE P 20 -12.368 2.949 -2.467 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.080 1.735 -2.544 1.00 0.00 C ATOM 353 CD2 PHE P 20 -13.007 4.086 -1.930 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.414 1.660 -2.106 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.342 4.014 -1.490 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.046 2.800 -1.578 1.00 0.00 C ATOM 0 H PHE P 20 -8.689 3.313 -3.707 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.578 1.262 -4.091 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.304 2.638 -2.076 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.656 4.098 -2.978 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -12.597 0.855 -2.943 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -12.468 5.019 -1.856 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -14.953 0.727 -2.175 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.825 4.891 -1.085 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.070 2.743 -1.241 1.00 0.00 H new ATOM 366 N GLN P 21 -10.969 3.704 -6.206 1.00 0.00 N ATOM 367 CA GLN P 21 -11.728 4.095 -7.401 1.00 0.00 C ATOM 368 C GLN P 21 -11.573 3.101 -8.565 1.00 0.00 C ATOM 369 O GLN P 21 -12.553 2.820 -9.259 1.00 0.00 O ATOM 370 CB GLN P 21 -11.325 5.504 -7.867 1.00 0.00 C ATOM 371 CG GLN P 21 -11.385 6.604 -6.796 1.00 0.00 C ATOM 372 CD GLN P 21 -12.668 6.588 -5.970 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.781 6.607 -6.482 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.559 6.540 -4.661 1.00 0.00 N ATOM 0 H GLN P 21 -10.119 4.248 -6.060 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.778 4.090 -7.107 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.309 5.460 -8.259 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.974 5.792 -8.694 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.532 6.494 -6.127 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -11.287 7.576 -7.280 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.636 6.524 -4.226 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.397 6.519 -4.080 1.00 0.00 H new ATOM 383 N ARG P 22 -10.365 2.547 -8.774 1.00 0.00 N ATOM 384 CA ARG P 22 -10.099 1.525 -9.811 1.00 0.00 C ATOM 385 C ARG P 22 -10.463 0.107 -9.356 1.00 0.00 C ATOM 386 O ARG P 22 -10.779 -0.739 -10.192 1.00 0.00 O ATOM 387 CB ARG P 22 -8.646 1.597 -10.332 1.00 0.00 C ATOM 388 CG ARG P 22 -7.576 1.251 -9.282 1.00 0.00 C ATOM 389 CD ARG P 22 -6.186 1.012 -9.883 1.00 0.00 C ATOM 390 NE ARG P 22 -5.255 0.595 -8.816 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.358 -0.373 -8.825 1.00 0.00 C ATOM 392 NH1 ARG P 22 -4.022 -1.064 -9.872 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.755 -0.698 -7.726 1.00 0.00 N ATOM 0 H ARG P 22 -9.540 2.795 -8.228 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.760 1.762 -10.645 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.542 0.916 -11.177 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.457 2.603 -10.708 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.515 2.062 -8.556 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.887 0.359 -8.738 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -6.239 0.244 -10.655 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.824 1.922 -10.362 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.313 1.130 -7.950 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.463 -0.873 -10.772 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.318 -1.798 -9.794 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.974 -0.207 -6.859 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -3.061 -1.445 -7.727 1.00 0.00 H new ATOM 407 N ASN P 23 -10.414 -0.149 -8.047 1.00 0.00 N ATOM 408 CA ASN P 23 -10.616 -1.464 -7.449 1.00 0.00 C ATOM 409 C ASN P 23 -11.447 -1.341 -6.164 1.00 0.00 C ATOM 410 O ASN P 23 -10.939 -0.926 -5.127 1.00 0.00 O ATOM 411 CB ASN P 23 -9.233 -2.091 -7.190 1.00 0.00 C ATOM 412 CG ASN P 23 -9.323 -3.562 -6.819 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.374 -4.098 -6.495 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.216 -4.264 -6.882 1.00 0.00 N ATOM 0 H ASN P 23 -10.227 0.577 -7.356 1.00 0.00 H new ATOM 0 HA ASN P 23 -11.176 -2.114 -8.122 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.615 -1.981 -8.081 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.735 -1.547 -6.388 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.230 -5.260 -6.661 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.341 -3.814 -7.152 1.00 0.00 H new ATOM 421 N HIS P 24 -12.727 -1.717 -6.227 1.00 0.00 N ATOM 422 CA HIS P 24 -13.661 -1.619 -5.094 1.00 0.00 C ATOM 423 C HIS P 24 -13.600 -2.840 -4.153 1.00 0.00 C ATOM 424 O HIS P 24 -14.253 -2.842 -3.107 1.00 0.00 O ATOM 425 CB HIS P 24 -15.082 -1.378 -5.635 1.00 0.00 C ATOM 426 CG HIS P 24 -15.331 0.006 -6.204 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.322 0.886 -5.756 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.672 0.592 -7.250 1.00 0.00 C ATOM 429 CE1 HIS P 24 -16.227 1.980 -6.531 1.00 0.00 C ATOM 430 NE2 HIS P 24 -15.246 1.829 -7.436 1.00 0.00 N ATOM 0 H HIS P 24 -13.151 -2.102 -7.071 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.361 -0.772 -4.477 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.288 -2.115 -6.411 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.795 -1.556 -4.830 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.859 0.166 -7.819 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.851 2.857 -6.439 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.973 2.514 -8.141 1.00 0.00 H new ATOM 438 N TYR P 25 -12.858 -3.892 -4.519 1.00 0.00 N ATOM 439 CA TYR P 25 -12.791 -5.176 -3.805 1.00 0.00 C ATOM 440 C TYR P 25 -11.428 -5.884 -4.024 1.00 0.00 C ATOM 441 O TYR P 25 -11.371 -6.952 -4.645 1.00 0.00 O ATOM 442 CB TYR P 25 -14.014 -6.046 -4.188 1.00 0.00 C ATOM 443 CG TYR P 25 -14.390 -6.092 -5.666 1.00 0.00 C ATOM 444 CD1 TYR P 25 -15.286 -5.138 -6.190 1.00 0.00 C ATOM 445 CD2 TYR P 25 -13.874 -7.095 -6.513 1.00 0.00 C ATOM 446 CE1 TYR P 25 -15.632 -5.159 -7.555 1.00 0.00 C ATOM 447 CE2 TYR P 25 -14.220 -7.124 -7.878 1.00 0.00 C ATOM 448 CZ TYR P 25 -15.097 -6.150 -8.405 1.00 0.00 C ATOM 449 OH TYR P 25 -15.438 -6.166 -9.724 1.00 0.00 O ATOM 0 H TYR P 25 -12.266 -3.874 -5.350 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.844 -4.998 -2.731 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.823 -7.066 -3.854 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.877 -5.684 -3.629 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -15.710 -4.386 -5.541 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -13.209 -7.846 -6.112 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -16.308 -4.416 -7.952 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -13.815 -7.891 -8.522 1.00 0.00 H new ATOM 0 HH TYR P 25 -14.983 -6.910 -10.170 1.00 0.00 H new ATOM 459 N PRO P 26 -10.306 -5.308 -3.544 1.00 0.00 N ATOM 460 CA PRO P 26 -8.971 -5.860 -3.782 1.00 0.00 C ATOM 461 C PRO P 26 -8.741 -7.203 -3.065 1.00 0.00 C ATOM 462 O PRO P 26 -9.362 -7.524 -2.048 1.00 0.00 O ATOM 463 CB PRO P 26 -7.996 -4.762 -3.349 1.00 0.00 C ATOM 464 CG PRO P 26 -8.761 -4.056 -2.233 1.00 0.00 C ATOM 465 CD PRO P 26 -10.202 -4.090 -2.749 1.00 0.00 C ATOM 0 HA PRO P 26 -8.826 -6.116 -4.832 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.052 -5.175 -2.994 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.759 -4.084 -4.169 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.659 -4.574 -1.280 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.408 -3.036 -2.081 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -10.914 -4.099 -1.923 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.423 -3.209 -3.351 1.00 0.00 H new ATOM 473 N ASP P 27 -7.816 -7.987 -3.611 1.00 0.00 N ATOM 474 CA ASP P 27 -7.512 -9.378 -3.239 1.00 0.00 C ATOM 475 C ASP P 27 -6.079 -9.494 -2.695 1.00 0.00 C ATOM 476 O ASP P 27 -5.364 -8.499 -2.651 1.00 0.00 O ATOM 477 CB ASP P 27 -7.747 -10.269 -4.476 1.00 0.00 C ATOM 478 CG ASP P 27 -7.782 -11.783 -4.191 1.00 0.00 C ATOM 479 OD1 ASP P 27 -7.885 -12.187 -3.009 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.694 -12.573 -5.160 1.00 0.00 O ATOM 0 H ASP P 27 -7.220 -7.655 -4.370 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.169 -9.713 -2.436 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.690 -9.980 -4.939 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -6.960 -10.070 -5.203 1.00 0.00 H new ATOM 485 N MET P 28 -5.618 -10.680 -2.289 1.00 0.00 N ATOM 486 CA MET P 28 -4.250 -10.884 -1.775 1.00 0.00 C ATOM 487 C MET P 28 -3.152 -10.309 -2.689 1.00 0.00 C ATOM 488 O MET P 28 -2.130 -9.835 -2.197 1.00 0.00 O ATOM 489 CB MET P 28 -3.989 -12.377 -1.510 1.00 0.00 C ATOM 490 CG MET P 28 -4.062 -13.258 -2.769 1.00 0.00 C ATOM 491 SD MET P 28 -3.429 -14.944 -2.558 1.00 0.00 S ATOM 492 CE MET P 28 -1.649 -14.592 -2.656 1.00 0.00 C ATOM 0 H MET P 28 -6.180 -11.531 -2.305 1.00 0.00 H new ATOM 0 HA MET P 28 -4.196 -10.327 -0.840 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.004 -12.488 -1.058 1.00 0.00 H new ATOM 0 HB3 MET P 28 -4.716 -12.739 -0.783 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.100 -13.314 -3.096 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.502 -12.772 -3.568 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.090 -15.526 -2.599 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.428 -14.093 -3.600 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.360 -13.945 -1.828 1.00 0.00 H new ATOM 502 N SER P 29 -3.377 -10.295 -4.006 1.00 0.00 N ATOM 503 CA SER P 29 -2.411 -9.796 -4.991 1.00 0.00 C ATOM 504 C SER P 29 -2.479 -8.271 -5.134 1.00 0.00 C ATOM 505 O SER P 29 -1.448 -7.598 -5.150 1.00 0.00 O ATOM 506 CB SER P 29 -2.635 -10.461 -6.354 1.00 0.00 C ATOM 507 OG SER P 29 -2.550 -11.875 -6.240 1.00 0.00 O ATOM 0 H SER P 29 -4.244 -10.633 -4.423 1.00 0.00 H new ATOM 0 HA SER P 29 -1.417 -10.055 -4.627 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.613 -10.180 -6.745 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.892 -10.103 -7.066 1.00 0.00 H new ATOM 0 HG SER P 29 -2.697 -12.283 -7.119 1.00 0.00 H new ATOM 513 N THR P 30 -3.691 -7.705 -5.198 1.00 0.00 N ATOM 514 CA THR P 30 -3.913 -6.260 -5.382 1.00 0.00 C ATOM 515 C THR P 30 -3.770 -5.462 -4.088 1.00 0.00 C ATOM 516 O THR P 30 -3.219 -4.367 -4.119 1.00 0.00 O ATOM 517 CB THR P 30 -5.257 -5.952 -6.061 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.244 -6.914 -5.763 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.108 -5.928 -7.580 1.00 0.00 C ATOM 0 H THR P 30 -4.556 -8.241 -5.123 1.00 0.00 H new ATOM 0 HA THR P 30 -3.117 -5.935 -6.052 1.00 0.00 H new ATOM 0 HB THR P 30 -5.563 -4.979 -5.677 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.956 -6.872 -6.436 1.00 0.00 H new ATOM 0 HG21 THR P 30 -6.073 -5.708 -8.037 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.389 -5.159 -7.863 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.756 -6.900 -7.926 1.00 0.00 H new ATOM 527 N ARG P 31 -4.161 -6.006 -2.932 1.00 0.00 N ATOM 528 CA ARG P 31 -3.874 -5.412 -1.615 1.00 0.00 C ATOM 529 C ARG P 31 -2.373 -5.269 -1.371 1.00 0.00 C ATOM 530 O ARG P 31 -1.925 -4.205 -0.953 1.00 0.00 O ATOM 531 CB ARG P 31 -4.515 -6.262 -0.505 1.00 0.00 C ATOM 532 CG ARG P 31 -6.044 -6.102 -0.480 1.00 0.00 C ATOM 533 CD ARG P 31 -6.703 -6.769 0.730 1.00 0.00 C ATOM 534 NE ARG P 31 -6.681 -8.241 0.622 1.00 0.00 N ATOM 535 CZ ARG P 31 -6.048 -9.094 1.408 1.00 0.00 C ATOM 536 NH1 ARG P 31 -5.447 -8.751 2.503 1.00 0.00 N ATOM 537 NH2 ARG P 31 -5.967 -10.356 1.121 1.00 0.00 N ATOM 0 H ARG P 31 -4.689 -6.877 -2.879 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.305 -4.411 -1.600 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.261 -7.311 -0.657 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.102 -5.971 0.461 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.291 -5.040 -0.480 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.462 -6.527 -1.393 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -6.187 -6.463 1.640 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -7.734 -6.426 0.818 1.00 0.00 H new ATOM 0 HE ARG P 31 -7.215 -8.646 -0.147 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -5.446 -7.775 2.800 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -4.975 -9.457 3.068 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -6.399 -10.714 0.269 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -5.472 -10.991 1.747 1.00 0.00 H new ATOM 551 N GLU P 32 -1.581 -6.295 -1.687 1.00 0.00 N ATOM 552 CA GLU P 32 -0.118 -6.179 -1.644 1.00 0.00 C ATOM 553 C GLU P 32 0.400 -5.150 -2.657 1.00 0.00 C ATOM 554 O GLU P 32 1.243 -4.332 -2.302 1.00 0.00 O ATOM 555 CB GLU P 32 0.567 -7.532 -1.887 1.00 0.00 C ATOM 556 CG GLU P 32 0.489 -8.452 -0.665 1.00 0.00 C ATOM 557 CD GLU P 32 1.415 -9.680 -0.810 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.328 -10.420 -1.820 1.00 0.00 O ATOM 559 OE2 GLU P 32 2.263 -9.907 0.089 1.00 0.00 O ATOM 0 H GLU P 32 -1.923 -7.212 -1.974 1.00 0.00 H new ATOM 0 HA GLU P 32 0.134 -5.837 -0.640 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.100 -8.025 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.612 -7.366 -2.147 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.765 -7.893 0.229 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.539 -8.787 -0.527 1.00 0.00 H new ATOM 566 N GLU P 33 -0.135 -5.125 -3.882 1.00 0.00 N ATOM 567 CA GLU P 33 0.302 -4.197 -4.940 1.00 0.00 C ATOM 568 C GLU P 33 0.264 -2.727 -4.497 1.00 0.00 C ATOM 569 O GLU P 33 1.173 -1.978 -4.853 1.00 0.00 O ATOM 570 CB GLU P 33 -0.554 -4.394 -6.210 1.00 0.00 C ATOM 571 CG GLU P 33 -0.186 -3.473 -7.385 1.00 0.00 C ATOM 572 CD GLU P 33 -1.188 -3.619 -8.546 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.013 -4.521 -9.400 1.00 0.00 O ATOM 574 OE2 GLU P 33 -2.150 -2.812 -8.615 1.00 0.00 O ATOM 0 H GLU P 33 -0.887 -5.749 -4.173 1.00 0.00 H new ATOM 0 HA GLU P 33 1.343 -4.435 -5.159 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.462 -5.430 -6.536 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.601 -4.232 -5.954 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.167 -2.437 -7.046 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.818 -3.711 -7.736 1.00 0.00 H new ATOM 581 N ILE P 34 -0.729 -2.309 -3.702 1.00 0.00 N ATOM 582 CA ILE P 34 -0.811 -0.932 -3.178 1.00 0.00 C ATOM 583 C ILE P 34 0.013 -0.760 -1.892 1.00 0.00 C ATOM 584 O ILE P 34 0.587 0.304 -1.661 1.00 0.00 O ATOM 585 CB ILE P 34 -2.278 -0.435 -3.055 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.986 -0.762 -1.723 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.138 -0.984 -4.207 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.790 0.315 -0.648 1.00 0.00 C ATOM 0 H ILE P 34 -1.497 -2.910 -3.403 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.349 -0.274 -3.914 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.188 0.650 -3.098 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.052 -0.889 -1.909 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.612 -1.714 -1.346 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.161 -0.624 -4.101 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.730 -0.644 -5.159 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.132 -2.074 -4.178 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.314 0.021 0.261 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.727 0.427 -0.434 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.190 1.264 -1.006 1.00 0.00 H new ATOM 600 N ALA P 35 0.115 -1.806 -1.065 1.00 0.00 N ATOM 601 CA ALA P 35 0.813 -1.778 0.222 1.00 0.00 C ATOM 602 C ALA P 35 2.346 -1.697 0.069 1.00 0.00 C ATOM 603 O ALA P 35 3.043 -1.128 0.915 1.00 0.00 O ATOM 604 CB ALA P 35 0.397 -3.027 1.006 1.00 0.00 C ATOM 0 H ALA P 35 -0.295 -2.715 -1.278 1.00 0.00 H new ATOM 0 HA ALA P 35 0.529 -0.874 0.761 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.902 -3.035 1.972 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.682 -3.017 1.160 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.675 -3.919 0.444 1.00 0.00 H new ATOM 610 N VAL P 36 2.858 -2.244 -1.038 1.00 0.00 N ATOM 611 CA VAL P 36 4.280 -2.457 -1.351 1.00 0.00 C ATOM 612 C VAL P 36 5.107 -1.168 -1.414 1.00 0.00 C ATOM 613 O VAL P 36 6.287 -1.183 -1.059 1.00 0.00 O ATOM 614 CB VAL P 36 4.341 -3.277 -2.665 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.520 -3.003 -3.601 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.332 -4.774 -2.340 1.00 0.00 C ATOM 0 H VAL P 36 2.253 -2.572 -1.791 1.00 0.00 H new ATOM 0 HA VAL P 36 4.748 -3.008 -0.535 1.00 0.00 H new ATOM 0 HB VAL P 36 3.457 -2.949 -3.211 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.442 -3.642 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.505 -1.958 -3.909 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.454 -3.214 -3.081 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.375 -5.348 -3.266 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.196 -5.017 -1.722 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.418 -5.024 -1.801 1.00 0.00 H new ATOM 626 N TRP P 37 4.498 -0.049 -1.813 1.00 0.00 N ATOM 627 CA TRP P 37 5.146 1.267 -1.935 1.00 0.00 C ATOM 628 C TRP P 37 4.564 2.328 -0.986 1.00 0.00 C ATOM 629 O TRP P 37 4.944 3.498 -1.050 1.00 0.00 O ATOM 630 CB TRP P 37 5.139 1.710 -3.405 1.00 0.00 C ATOM 631 CG TRP P 37 3.829 1.570 -4.107 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.375 0.431 -4.669 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.772 2.557 -4.297 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.099 0.625 -5.140 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.668 1.919 -4.939 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.637 3.923 -3.979 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.474 2.596 -5.229 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.452 4.619 -4.285 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.370 3.959 -4.899 1.00 0.00 C ATOM 0 H TRP P 37 3.511 -0.029 -2.069 1.00 0.00 H new ATOM 0 HA TRP P 37 6.181 1.161 -1.611 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.449 2.754 -3.454 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.886 1.129 -3.946 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.930 -0.493 -4.738 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.538 -0.101 -5.585 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.451 4.442 -3.495 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.351 2.080 -5.697 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.372 5.669 -4.047 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.539 4.500 -5.116 1.00 0.00 H new ATOM 650 N THR P 38 3.672 1.920 -0.078 1.00 0.00 N ATOM 651 CA THR P 38 3.013 2.801 0.908 1.00 0.00 C ATOM 652 C THR P 38 3.388 2.475 2.356 1.00 0.00 C ATOM 653 O THR P 38 2.851 3.085 3.278 1.00 0.00 O ATOM 654 CB THR P 38 1.489 2.822 0.712 1.00 0.00 C ATOM 655 OG1 THR P 38 0.960 1.525 0.816 1.00 0.00 O ATOM 656 CG2 THR P 38 1.116 3.363 -0.669 1.00 0.00 C ATOM 0 H THR P 38 3.377 0.947 -0.001 1.00 0.00 H new ATOM 0 HA THR P 38 3.392 3.805 0.718 1.00 0.00 H new ATOM 0 HB THR P 38 1.078 3.468 1.488 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.833 1.150 -0.081 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.031 3.366 -0.778 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.494 4.380 -0.776 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.556 2.730 -1.439 1.00 0.00 H new ATOM 664 N ASN P 39 4.339 1.557 2.579 1.00 0.00 N ATOM 665 CA ASN P 39 4.775 1.083 3.902 1.00 0.00 C ATOM 666 C ASN P 39 3.627 0.456 4.734 1.00 0.00 C ATOM 667 O ASN P 39 3.518 0.663 5.945 1.00 0.00 O ATOM 668 CB ASN P 39 5.573 2.196 4.615 1.00 0.00 C ATOM 669 CG ASN P 39 6.606 1.665 5.601 1.00 0.00 C ATOM 670 OD1 ASN P 39 7.806 1.725 5.371 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.185 1.126 6.721 1.00 0.00 N ATOM 0 H ASN P 39 4.845 1.107 1.816 1.00 0.00 H new ATOM 0 HA ASN P 39 5.458 0.244 3.771 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.077 2.807 3.867 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.878 2.848 5.144 1.00 0.00 H new ATOM 0 HD21 ASN P 39 6.857 0.760 7.395 1.00 0.00 H new ATOM 0 HD22 ASN P 39 5.186 1.074 6.918 1.00 0.00 H new ATOM 678 N LEU P 40 2.756 -0.302 4.064 1.00 0.00 N ATOM 679 CA LEU P 40 1.651 -1.072 4.649 1.00 0.00 C ATOM 680 C LEU P 40 1.853 -2.590 4.440 1.00 0.00 C ATOM 681 O LEU P 40 2.840 -3.033 3.847 1.00 0.00 O ATOM 682 CB LEU P 40 0.323 -0.573 4.031 1.00 0.00 C ATOM 683 CG LEU P 40 -0.055 0.887 4.333 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.350 1.239 3.604 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.282 1.113 5.827 1.00 0.00 C ATOM 0 H LEU P 40 2.803 -0.402 3.050 1.00 0.00 H new ATOM 0 HA LEU P 40 1.622 -0.916 5.727 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.380 -0.696 2.949 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.483 -1.216 4.383 1.00 0.00 H new ATOM 0 HG LEU P 40 0.771 1.515 3.999 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.618 2.274 3.818 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.208 1.115 2.530 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.149 0.580 3.943 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.547 2.156 6.001 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.091 0.470 6.173 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.630 0.874 6.374 1.00 0.00 H new ATOM 697 N THR P 41 0.893 -3.390 4.911 1.00 0.00 N ATOM 698 CA THR P 41 0.764 -4.832 4.620 1.00 0.00 C ATOM 699 C THR P 41 -0.666 -5.147 4.165 1.00 0.00 C ATOM 700 O THR P 41 -1.570 -4.333 4.357 1.00 0.00 O ATOM 701 CB THR P 41 1.211 -5.684 5.820 1.00 0.00 C ATOM 702 OG1 THR P 41 1.210 -7.049 5.466 1.00 0.00 O ATOM 703 CG2 THR P 41 0.324 -5.520 7.055 1.00 0.00 C ATOM 0 H THR P 41 0.156 -3.046 5.527 1.00 0.00 H new ATOM 0 HA THR P 41 1.432 -5.094 3.800 1.00 0.00 H new ATOM 0 HB THR P 41 2.210 -5.332 6.077 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.497 -7.586 6.234 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.701 -6.151 7.860 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.335 -4.478 7.375 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.697 -5.814 6.811 1.00 0.00 H new ATOM 711 N GLU P 42 -0.911 -6.315 3.567 1.00 0.00 N ATOM 712 CA GLU P 42 -2.211 -6.655 2.965 1.00 0.00 C ATOM 713 C GLU P 42 -3.393 -6.594 3.958 1.00 0.00 C ATOM 714 O GLU P 42 -4.523 -6.288 3.565 1.00 0.00 O ATOM 715 CB GLU P 42 -2.128 -8.026 2.267 1.00 0.00 C ATOM 716 CG GLU P 42 -1.931 -9.237 3.200 1.00 0.00 C ATOM 717 CD GLU P 42 -2.411 -10.547 2.547 1.00 0.00 C ATOM 718 OE1 GLU P 42 -3.631 -10.840 2.644 1.00 0.00 O ATOM 719 OE2 GLU P 42 -1.587 -11.285 1.958 1.00 0.00 O ATOM 0 H GLU P 42 -0.215 -7.056 3.484 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.424 -5.886 2.222 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -3.042 -8.177 1.693 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.304 -8.001 1.554 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -0.877 -9.326 3.462 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -2.477 -9.073 4.129 1.00 0.00 H new ATOM 726 N ALA P 43 -3.133 -6.846 5.244 1.00 0.00 N ATOM 727 CA ALA P 43 -4.124 -6.779 6.316 1.00 0.00 C ATOM 728 C ALA P 43 -4.578 -5.336 6.595 1.00 0.00 C ATOM 729 O ALA P 43 -5.774 -5.094 6.748 1.00 0.00 O ATOM 730 CB ALA P 43 -3.535 -7.447 7.565 1.00 0.00 C ATOM 0 H ALA P 43 -2.204 -7.108 5.574 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.023 -7.314 6.009 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.262 -7.406 8.376 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.297 -8.487 7.343 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.627 -6.923 7.864 1.00 0.00 H new ATOM 736 N ARG P 44 -3.656 -4.358 6.574 1.00 0.00 N ATOM 737 CA ARG P 44 -3.979 -2.922 6.686 1.00 0.00 C ATOM 738 C ARG P 44 -4.926 -2.485 5.578 1.00 0.00 C ATOM 739 O ARG P 44 -5.902 -1.794 5.851 1.00 0.00 O ATOM 740 CB ARG P 44 -2.707 -2.060 6.602 1.00 0.00 C ATOM 741 CG ARG P 44 -1.797 -2.112 7.834 1.00 0.00 C ATOM 742 CD ARG P 44 -2.514 -1.538 9.059 1.00 0.00 C ATOM 743 NE ARG P 44 -1.570 -0.892 9.992 1.00 0.00 N ATOM 744 CZ ARG P 44 -1.293 0.399 10.060 1.00 0.00 C ATOM 745 NH1 ARG P 44 -1.841 1.284 9.279 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.449 0.858 10.935 1.00 0.00 N ATOM 0 H ARG P 44 -2.657 -4.542 6.478 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.457 -2.780 7.655 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.131 -2.376 5.732 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.001 -1.024 6.431 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.500 -3.142 8.030 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.884 -1.548 7.643 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -3.261 -0.812 8.737 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.047 -2.336 9.576 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.083 -1.502 10.649 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -2.518 0.993 8.574 1.00 0.00 H new ATOM 0 HH12 ARG P 44 -1.593 2.269 9.372 1.00 0.00 H new ATOM 0 HH21 ARG P 44 0.012 0.219 11.583 1.00 0.00 H new ATOM 0 HH22 ARG P 44 -0.247 1.857 10.973 1.00 0.00 H new ATOM 760 N VAL P 45 -4.665 -2.923 4.346 1.00 0.00 N ATOM 761 CA VAL P 45 -5.504 -2.589 3.185 1.00 0.00 C ATOM 762 C VAL P 45 -6.902 -3.195 3.337 1.00 0.00 C ATOM 763 O VAL P 45 -7.889 -2.478 3.197 1.00 0.00 O ATOM 764 CB VAL P 45 -4.841 -3.006 1.859 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.602 -2.422 0.664 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.392 -2.513 1.783 1.00 0.00 C ATOM 0 H VAL P 45 -3.868 -3.519 4.121 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.611 -1.505 3.152 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.862 -4.095 1.824 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.116 -2.729 -0.262 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.629 -2.787 0.673 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.603 -1.334 0.730 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.951 -2.823 0.835 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.374 -1.425 1.853 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.819 -2.939 2.606 1.00 0.00 H new ATOM 776 N ARG P 46 -7.014 -4.476 3.725 1.00 0.00 N ATOM 777 CA ARG P 46 -8.319 -5.121 3.981 1.00 0.00 C ATOM 778 C ARG P 46 -9.104 -4.423 5.099 1.00 0.00 C ATOM 779 O ARG P 46 -10.288 -4.143 4.924 1.00 0.00 O ATOM 780 CB ARG P 46 -8.112 -6.623 4.246 1.00 0.00 C ATOM 781 CG ARG P 46 -9.429 -7.359 4.549 1.00 0.00 C ATOM 782 CD ARG P 46 -9.291 -8.879 4.383 1.00 0.00 C ATOM 783 NE ARG P 46 -9.360 -9.281 2.961 1.00 0.00 N ATOM 784 CZ ARG P 46 -9.231 -10.504 2.479 1.00 0.00 C ATOM 785 NH1 ARG P 46 -8.909 -11.517 3.231 1.00 0.00 N ATOM 786 NH2 ARG P 46 -9.428 -10.735 1.211 1.00 0.00 N ATOM 0 H ARG P 46 -6.213 -5.091 3.870 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.938 -5.018 3.090 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.637 -7.079 3.377 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.429 -6.749 5.086 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.744 -7.133 5.568 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -10.211 -6.991 3.884 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.343 -9.207 4.809 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -10.082 -9.380 4.942 1.00 0.00 H new ATOM 0 HE ARG P 46 -9.524 -8.537 2.283 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -8.747 -11.380 4.229 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -8.819 -12.447 2.822 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -9.683 -9.970 0.587 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -9.327 -11.681 0.843 1.00 0.00 H new ATOM 800 N VAL P 47 -8.450 -4.079 6.212 1.00 0.00 N ATOM 801 CA VAL P 47 -9.058 -3.337 7.334 1.00 0.00 C ATOM 802 C VAL P 47 -9.516 -1.943 6.904 1.00 0.00 C ATOM 803 O VAL P 47 -10.634 -1.537 7.232 1.00 0.00 O ATOM 804 CB VAL P 47 -8.072 -3.257 8.518 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.515 -2.284 9.619 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.930 -4.638 9.165 1.00 0.00 C ATOM 0 H VAL P 47 -7.468 -4.309 6.367 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.945 -3.881 7.657 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.132 -2.897 8.099 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.775 -2.279 10.419 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.607 -1.281 9.203 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.479 -2.601 10.018 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.233 -4.578 10.001 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.902 -4.972 9.527 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.553 -5.348 8.429 1.00 0.00 H new ATOM 816 N TRP P 48 -8.699 -1.216 6.140 1.00 0.00 N ATOM 817 CA TRP P 48 -9.040 0.124 5.667 1.00 0.00 C ATOM 818 C TRP P 48 -10.238 0.102 4.715 1.00 0.00 C ATOM 819 O TRP P 48 -11.196 0.837 4.931 1.00 0.00 O ATOM 820 CB TRP P 48 -7.829 0.771 5.000 1.00 0.00 C ATOM 821 CG TRP P 48 -8.041 2.218 4.692 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.692 3.246 5.498 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.687 2.822 3.529 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.059 4.438 4.908 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.658 4.240 3.685 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.283 2.320 2.352 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.167 5.113 2.713 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -9.829 3.182 1.385 1.00 0.00 C ATOM 829 CH2 TRP P 48 -9.774 4.573 1.566 1.00 0.00 C ATOM 0 H TRP P 48 -7.782 -1.541 5.832 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.327 0.721 6.532 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -6.962 0.666 5.652 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.600 0.238 4.077 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.202 3.149 6.455 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -7.905 5.355 5.328 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.320 1.253 2.191 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.094 6.183 2.843 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.292 2.773 0.500 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.199 5.230 0.822 1.00 0.00 H new ATOM 840 N PHE P 49 -10.240 -0.787 3.716 1.00 0.00 N ATOM 841 CA PHE P 49 -11.352 -0.950 2.771 1.00 0.00 C ATOM 842 C PHE P 49 -12.648 -1.398 3.466 1.00 0.00 C ATOM 843 O PHE P 49 -13.732 -0.955 3.083 1.00 0.00 O ATOM 844 CB PHE P 49 -10.946 -1.938 1.664 1.00 0.00 C ATOM 845 CG PHE P 49 -10.249 -1.296 0.476 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.930 -0.805 0.575 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.936 -1.174 -0.746 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.308 -0.196 -0.528 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.309 -0.576 -1.847 1.00 0.00 C ATOM 850 CZ PHE P 49 -9.002 -0.079 -1.741 1.00 0.00 C ATOM 0 H PHE P 49 -9.461 -1.421 3.538 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.563 0.023 2.326 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.287 -2.694 2.092 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.838 -2.456 1.311 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.393 -0.898 1.508 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.948 -1.542 -0.835 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.299 0.181 -0.442 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.837 -0.497 -2.786 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.531 0.392 -2.591 1.00 0.00 H new ATOM 860 N LYS P 50 -12.549 -2.206 4.530 1.00 0.00 N ATOM 861 CA LYS P 50 -13.702 -2.619 5.353 1.00 0.00 C ATOM 862 C LYS P 50 -14.316 -1.423 6.084 1.00 0.00 C ATOM 863 O LYS P 50 -15.524 -1.194 5.998 1.00 0.00 O ATOM 864 CB LYS P 50 -13.273 -3.725 6.327 1.00 0.00 C ATOM 865 CG LYS P 50 -14.489 -4.395 6.986 1.00 0.00 C ATOM 866 CD LYS P 50 -14.098 -5.297 8.160 1.00 0.00 C ATOM 867 CE LYS P 50 -13.067 -6.365 7.770 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.781 -7.287 8.902 1.00 0.00 N ATOM 0 H LYS P 50 -11.662 -2.596 4.849 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.478 -3.020 4.701 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.687 -4.474 5.794 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.627 -3.303 7.097 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -15.178 -3.626 7.337 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.023 -4.985 6.241 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -13.693 -4.684 8.965 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -14.991 -5.785 8.550 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -13.438 -6.936 6.919 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -12.144 -5.881 7.451 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -12.081 -7.996 8.604 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -12.404 -6.744 9.705 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -13.658 -7.766 9.189 1.00 0.00 H new ATOM 882 N ASN P 51 -13.476 -0.615 6.734 1.00 0.00 N ATOM 883 CA ASN P 51 -13.908 0.630 7.376 1.00 0.00 C ATOM 884 C ASN P 51 -14.441 1.643 6.347 1.00 0.00 C ATOM 885 O ASN P 51 -15.451 2.300 6.600 1.00 0.00 O ATOM 886 CB ASN P 51 -12.752 1.217 8.207 1.00 0.00 C ATOM 887 CG ASN P 51 -12.597 0.527 9.550 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.176 0.929 10.550 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.831 -0.534 9.623 1.00 0.00 N ATOM 0 H ASN P 51 -12.478 -0.804 6.831 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.736 0.405 8.048 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -11.822 1.127 7.646 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -12.926 2.281 8.366 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.719 -1.022 10.512 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.347 -0.872 8.791 1.00 0.00 H new