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= -0.0322 K(o=0.85,f=-3.3!) USER MOD Set 1.2: P 30 THR OG1 : rot -170:sc= 0.877 USER MOD Single : P 9 THR OG1 : rot 180:sc= 0.267 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= 1.14 K(o=1.1,f=-4.2!) USER MOD Single : P 14 GLN : amide:sc= 0.802 K(o=0.8,f=-0.023) USER MOD Single : P 19 THR OG1 : rot -110:sc= 0.624 USER MOD Single : P 21 GLN : amide:sc= 0.985 K(o=0.98,f=-0.016) USER MOD Single : P 24 HIS : no HD1:sc= -0.0512 X(o=-0.051,f=0) USER MOD Single : P 25 TYR OH : rot 180:sc= 0 USER MOD Single : P 28 MET CE :methyl -125:sc= 0 (180deg=-0.0324) USER MOD Single : P 29 SER OG : rot 180:sc= 0 USER MOD Single : P 38 THR OG1 : rot -97:sc= 0.987 USER MOD Single : P 39 ASN : amide:sc=-0.00854 K(o=-0.0085,f=-0.89) USER MOD Single : P 41 THR OG1 : rot 180:sc=-0.00202 USER MOD Single : P 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 51 ASN : amide:sc= 0.996 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 158 N PHE P 8 -2.692 4.768 10.247 1.00 0.00 N ATOM 159 CA PHE P 8 -2.290 5.279 8.929 1.00 0.00 C ATOM 160 C PHE P 8 -1.734 6.710 9.017 1.00 0.00 C ATOM 161 O PHE P 8 -1.957 7.414 10.007 1.00 0.00 O ATOM 162 CB PHE P 8 -3.498 5.259 7.980 1.00 0.00 C ATOM 163 CG PHE P 8 -4.138 3.899 7.781 1.00 0.00 C ATOM 164 CD1 PHE P 8 -5.173 3.470 8.637 1.00 0.00 C ATOM 165 CD2 PHE P 8 -3.703 3.062 6.737 1.00 0.00 C ATOM 166 CE1 PHE P 8 -5.751 2.200 8.466 1.00 0.00 C ATOM 167 CE2 PHE P 8 -4.298 1.802 6.552 1.00 0.00 C ATOM 168 CZ PHE P 8 -5.311 1.366 7.426 1.00 0.00 C ATOM 0 HA PHE P 8 -1.499 4.633 8.548 1.00 0.00 H new ATOM 0 HB2 PHE P 8 -4.253 5.946 8.363 1.00 0.00 H new ATOM 0 HB3 PHE P 8 -3.184 5.641 7.009 1.00 0.00 H new ATOM 0 HD1 PHE P 8 -5.523 4.119 9.426 1.00 0.00 H new ATOM 0 HD2 PHE P 8 -2.912 3.388 6.078 1.00 0.00 H new ATOM 0 HE1 PHE P 8 -6.532 1.867 9.133 1.00 0.00 H new ATOM 0 HE2 PHE P 8 -3.977 1.168 5.738 1.00 0.00 H new ATOM 0 HZ PHE P 8 -5.751 0.388 7.296 1.00 0.00 H new ATOM 178 N THR P 9 -1.061 7.165 7.958 1.00 0.00 N ATOM 179 CA THR P 9 -0.621 8.564 7.786 1.00 0.00 C ATOM 180 C THR P 9 -1.557 9.327 6.854 1.00 0.00 C ATOM 181 O THR P 9 -2.218 8.737 5.995 1.00 0.00 O ATOM 182 CB THR P 9 0.824 8.695 7.267 1.00 0.00 C ATOM 183 OG1 THR P 9 0.882 8.530 5.865 1.00 0.00 O ATOM 184 CG2 THR P 9 1.792 7.700 7.899 1.00 0.00 C ATOM 0 H THR P 9 -0.798 6.564 7.177 1.00 0.00 H new ATOM 0 HA THR P 9 -0.652 8.999 8.785 1.00 0.00 H new ATOM 0 HB THR P 9 1.133 9.701 7.551 1.00 0.00 H new ATOM 0 HG1 THR P 9 1.810 8.620 5.563 1.00 0.00 H new ATOM 0 HG21 THR P 9 2.790 7.851 7.486 1.00 0.00 H new ATOM 0 HG22 THR P 9 1.819 7.853 8.978 1.00 0.00 H new ATOM 0 HG23 THR P 9 1.460 6.684 7.685 1.00 0.00 H new ATOM 192 N SER P 10 -1.547 10.659 6.944 1.00 0.00 N ATOM 193 CA SER P 10 -2.312 11.540 6.050 1.00 0.00 C ATOM 194 C SER P 10 -1.925 11.424 4.566 1.00 0.00 C ATOM 195 O SER P 10 -2.662 11.931 3.721 1.00 0.00 O ATOM 196 CB SER P 10 -2.191 12.999 6.501 1.00 0.00 C ATOM 197 OG SER P 10 -2.435 13.126 7.896 1.00 0.00 O ATOM 0 H SER P 10 -1.004 11.164 7.645 1.00 0.00 H new ATOM 0 HA SER P 10 -3.346 11.203 6.126 1.00 0.00 H new ATOM 0 HB2 SER P 10 -1.194 13.373 6.268 1.00 0.00 H new ATOM 0 HB3 SER P 10 -2.900 13.614 5.947 1.00 0.00 H new ATOM 0 HG SER P 10 -2.350 14.066 8.159 1.00 0.00 H new ATOM 203 N GLN P 11 -0.815 10.747 4.235 1.00 0.00 N ATOM 204 CA GLN P 11 -0.384 10.443 2.864 1.00 0.00 C ATOM 205 C GLN P 11 -0.815 9.034 2.408 1.00 0.00 C ATOM 206 O GLN P 11 -1.286 8.879 1.282 1.00 0.00 O ATOM 207 CB GLN P 11 1.138 10.643 2.773 1.00 0.00 C ATOM 208 CG GLN P 11 1.655 10.568 1.328 1.00 0.00 C ATOM 209 CD GLN P 11 3.147 10.892 1.243 1.00 0.00 C ATOM 210 OE1 GLN P 11 3.555 11.998 0.911 1.00 0.00 O ATOM 211 NE2 GLN P 11 4.021 9.954 1.548 1.00 0.00 N ATOM 0 H GLN P 11 -0.172 10.384 4.939 1.00 0.00 H new ATOM 0 HA GLN P 11 -0.880 11.128 2.176 1.00 0.00 H new ATOM 0 HB2 GLN P 11 1.400 11.611 3.200 1.00 0.00 H new ATOM 0 HB3 GLN P 11 1.638 9.884 3.374 1.00 0.00 H new ATOM 0 HG2 GLN P 11 1.476 9.570 0.929 1.00 0.00 H new ATOM 0 HG3 GLN P 11 1.095 11.265 0.705 1.00 0.00 H new ATOM 0 HE21 GLN P 11 3.698 9.027 1.827 1.00 0.00 H new ATOM 0 HE22 GLN P 11 5.020 10.155 1.506 1.00 0.00 H new ATOM 220 N GLN P 12 -0.727 8.013 3.272 1.00 0.00 N ATOM 221 CA GLN P 12 -1.141 6.633 2.949 1.00 0.00 C ATOM 222 C GLN P 12 -2.630 6.558 2.592 1.00 0.00 C ATOM 223 O GLN P 12 -3.020 5.915 1.616 1.00 0.00 O ATOM 224 CB GLN P 12 -0.886 5.717 4.153 1.00 0.00 C ATOM 225 CG GLN P 12 0.603 5.474 4.398 1.00 0.00 C ATOM 226 CD GLN P 12 0.850 4.655 5.662 1.00 0.00 C ATOM 227 OE1 GLN P 12 0.128 4.730 6.647 1.00 0.00 O ATOM 228 NE2 GLN P 12 1.876 3.839 5.674 1.00 0.00 N ATOM 0 H GLN P 12 -0.365 8.118 4.220 1.00 0.00 H new ATOM 0 HA GLN P 12 -0.555 6.311 2.088 1.00 0.00 H new ATOM 0 HB2 GLN P 12 -1.330 6.161 5.044 1.00 0.00 H new ATOM 0 HB3 GLN P 12 -1.385 4.762 3.991 1.00 0.00 H new ATOM 0 HG2 GLN P 12 1.031 4.955 3.541 1.00 0.00 H new ATOM 0 HG3 GLN P 12 1.118 6.431 4.480 1.00 0.00 H new ATOM 0 HE21 GLN P 12 2.483 3.771 4.857 1.00 0.00 H new ATOM 0 HE22 GLN P 12 2.067 3.273 6.500 1.00 0.00 H new ATOM 237 N LEU P 13 -3.453 7.278 3.360 1.00 0.00 N ATOM 238 CA LEU P 13 -4.900 7.400 3.157 1.00 0.00 C ATOM 239 C LEU P 13 -5.275 7.906 1.751 1.00 0.00 C ATOM 240 O LEU P 13 -6.298 7.494 1.207 1.00 0.00 O ATOM 241 CB LEU P 13 -5.448 8.356 4.227 1.00 0.00 C ATOM 242 CG LEU P 13 -5.300 7.825 5.668 1.00 0.00 C ATOM 243 CD1 LEU P 13 -5.522 8.949 6.674 1.00 0.00 C ATOM 244 CD2 LEU P 13 -6.265 6.683 5.961 1.00 0.00 C ATOM 0 H LEU P 13 -3.120 7.809 4.165 1.00 0.00 H new ATOM 0 HA LEU P 13 -5.342 6.408 3.246 1.00 0.00 H new ATOM 0 HB2 LEU P 13 -4.931 9.312 4.147 1.00 0.00 H new ATOM 0 HB3 LEU P 13 -6.502 8.546 4.026 1.00 0.00 H new ATOM 0 HG LEU P 13 -4.285 7.440 5.763 1.00 0.00 H new ATOM 0 HD11 LEU P 13 -5.414 8.558 7.686 1.00 0.00 H new ATOM 0 HD12 LEU P 13 -4.786 9.736 6.509 1.00 0.00 H new ATOM 0 HD13 LEU P 13 -6.525 9.358 6.548 1.00 0.00 H new ATOM 0 HD21 LEU P 13 -6.124 6.342 6.987 1.00 0.00 H new ATOM 0 HD22 LEU P 13 -7.290 7.031 5.832 1.00 0.00 H new ATOM 0 HD23 LEU P 13 -6.072 5.858 5.275 1.00 0.00 H new ATOM 256 N GLN P 14 -4.429 8.748 1.147 1.00 0.00 N ATOM 257 CA GLN P 14 -4.651 9.295 -0.199 1.00 0.00 C ATOM 258 C GLN P 14 -4.511 8.214 -1.276 1.00 0.00 C ATOM 259 O GLN P 14 -5.308 8.158 -2.211 1.00 0.00 O ATOM 260 CB GLN P 14 -3.678 10.448 -0.509 1.00 0.00 C ATOM 261 CG GLN P 14 -3.578 11.520 0.583 1.00 0.00 C ATOM 262 CD GLN P 14 -4.910 12.160 0.970 1.00 0.00 C ATOM 263 OE1 GLN P 14 -5.801 12.387 0.161 1.00 0.00 O ATOM 264 NE2 GLN P 14 -5.082 12.488 2.232 1.00 0.00 N ATOM 0 H GLN P 14 -3.564 9.072 1.580 1.00 0.00 H new ATOM 0 HA GLN P 14 -5.671 9.679 -0.213 1.00 0.00 H new ATOM 0 HB2 GLN P 14 -2.686 10.031 -0.680 1.00 0.00 H new ATOM 0 HB3 GLN P 14 -3.988 10.925 -1.439 1.00 0.00 H new ATOM 0 HG2 GLN P 14 -3.132 11.074 1.472 1.00 0.00 H new ATOM 0 HG3 GLN P 14 -2.899 12.302 0.245 1.00 0.00 H new ATOM 0 HE21 GLN P 14 -4.345 12.302 2.912 1.00 0.00 H new ATOM 0 HE22 GLN P 14 -5.952 12.928 2.531 1.00 0.00 H new ATOM 273 N GLU P 15 -3.528 7.322 -1.135 1.00 0.00 N ATOM 274 CA GLU P 15 -3.299 6.218 -2.075 1.00 0.00 C ATOM 275 C GLU P 15 -4.362 5.119 -1.935 1.00 0.00 C ATOM 276 O GLU P 15 -4.746 4.499 -2.927 1.00 0.00 O ATOM 277 CB GLU P 15 -1.886 5.640 -1.894 1.00 0.00 C ATOM 278 CG GLU P 15 -0.761 6.688 -1.957 1.00 0.00 C ATOM 279 CD GLU P 15 -0.820 7.604 -3.201 1.00 0.00 C ATOM 280 OE1 GLU P 15 -1.120 7.122 -4.320 1.00 0.00 O ATOM 281 OE2 GLU P 15 -0.540 8.821 -3.068 1.00 0.00 O ATOM 0 H GLU P 15 -2.864 7.344 -0.361 1.00 0.00 H new ATOM 0 HA GLU P 15 -3.383 6.622 -3.084 1.00 0.00 H new ATOM 0 HB2 GLU P 15 -1.836 5.127 -0.933 1.00 0.00 H new ATOM 0 HB3 GLU P 15 -1.711 4.890 -2.665 1.00 0.00 H new ATOM 0 HG2 GLU P 15 -0.805 7.307 -1.061 1.00 0.00 H new ATOM 0 HG3 GLU P 15 0.200 6.175 -1.943 1.00 0.00 H new ATOM 288 N LEU P 16 -4.893 4.930 -0.723 1.00 0.00 N ATOM 289 CA LEU P 16 -6.001 4.020 -0.440 1.00 0.00 C ATOM 290 C LEU P 16 -7.309 4.505 -1.084 1.00 0.00 C ATOM 291 O LEU P 16 -7.924 3.761 -1.846 1.00 0.00 O ATOM 292 CB LEU P 16 -6.125 3.860 1.082 1.00 0.00 C ATOM 293 CG LEU P 16 -4.992 3.007 1.684 1.00 0.00 C ATOM 294 CD1 LEU P 16 -4.816 3.312 3.166 1.00 0.00 C ATOM 295 CD2 LEU P 16 -5.301 1.518 1.530 1.00 0.00 C ATOM 0 H LEU P 16 -4.555 5.418 0.106 1.00 0.00 H new ATOM 0 HA LEU P 16 -5.798 3.045 -0.883 1.00 0.00 H new ATOM 0 HB2 LEU P 16 -6.120 4.845 1.548 1.00 0.00 H new ATOM 0 HB3 LEU P 16 -7.085 3.401 1.318 1.00 0.00 H new ATOM 0 HG LEU P 16 -4.076 3.253 1.147 1.00 0.00 H new ATOM 0 HD11 LEU P 16 -4.011 2.699 3.571 1.00 0.00 H new ATOM 0 HD12 LEU P 16 -4.569 4.366 3.294 1.00 0.00 H new ATOM 0 HD13 LEU P 16 -5.742 3.090 3.696 1.00 0.00 H new ATOM 0 HD21 LEU P 16 -4.490 0.932 1.961 1.00 0.00 H new ATOM 0 HD22 LEU P 16 -6.232 1.284 2.047 1.00 0.00 H new ATOM 0 HD23 LEU P 16 -5.402 1.275 0.472 1.00 0.00 H new ATOM 307 N GLU P 17 -7.707 5.766 -0.879 1.00 0.00 N ATOM 308 CA GLU P 17 -8.907 6.310 -1.536 1.00 0.00 C ATOM 309 C GLU P 17 -8.746 6.510 -3.053 1.00 0.00 C ATOM 310 O GLU P 17 -9.745 6.467 -3.770 1.00 0.00 O ATOM 311 CB GLU P 17 -9.422 7.579 -0.832 1.00 0.00 C ATOM 312 CG GLU P 17 -8.603 8.850 -1.088 1.00 0.00 C ATOM 313 CD GLU P 17 -9.259 10.068 -0.406 1.00 0.00 C ATOM 314 OE1 GLU P 17 -9.126 10.232 0.831 1.00 0.00 O ATOM 315 OE2 GLU P 17 -9.927 10.868 -1.106 1.00 0.00 O ATOM 0 H GLU P 17 -7.223 6.426 -0.270 1.00 0.00 H new ATOM 0 HA GLU P 17 -9.674 5.544 -1.428 1.00 0.00 H new ATOM 0 HB2 GLU P 17 -10.449 7.759 -1.149 1.00 0.00 H new ATOM 0 HB3 GLU P 17 -9.448 7.394 0.242 1.00 0.00 H new ATOM 0 HG2 GLU P 17 -7.589 8.718 -0.710 1.00 0.00 H new ATOM 0 HG3 GLU P 17 -8.523 9.027 -2.161 1.00 0.00 H new ATOM 322 N ALA P 18 -7.518 6.664 -3.563 1.00 0.00 N ATOM 323 CA ALA P 18 -7.243 6.696 -5.001 1.00 0.00 C ATOM 324 C ALA P 18 -7.339 5.301 -5.643 1.00 0.00 C ATOM 325 O ALA P 18 -8.023 5.135 -6.654 1.00 0.00 O ATOM 326 CB ALA P 18 -5.872 7.338 -5.244 1.00 0.00 C ATOM 0 H ALA P 18 -6.684 6.770 -2.985 1.00 0.00 H new ATOM 0 HA ALA P 18 -8.009 7.302 -5.484 1.00 0.00 H new ATOM 0 HB1 ALA P 18 -5.666 7.362 -6.314 1.00 0.00 H new ATOM 0 HB2 ALA P 18 -5.872 8.355 -4.851 1.00 0.00 H new ATOM 0 HB3 ALA P 18 -5.102 6.754 -4.740 1.00 0.00 H new ATOM 332 N THR P 19 -6.722 4.270 -5.050 1.00 0.00 N ATOM 333 CA THR P 19 -6.776 2.903 -5.603 1.00 0.00 C ATOM 334 C THR P 19 -8.162 2.263 -5.456 1.00 0.00 C ATOM 335 O THR P 19 -8.558 1.454 -6.294 1.00 0.00 O ATOM 336 CB THR P 19 -5.655 2.016 -5.041 1.00 0.00 C ATOM 337 OG1 THR P 19 -5.422 0.959 -5.949 1.00 0.00 O ATOM 338 CG2 THR P 19 -5.960 1.399 -3.678 1.00 0.00 C ATOM 0 H THR P 19 -6.180 4.352 -4.190 1.00 0.00 H new ATOM 0 HA THR P 19 -6.600 2.991 -6.675 1.00 0.00 H new ATOM 0 HB THR P 19 -4.790 2.666 -4.910 1.00 0.00 H new ATOM 0 HG1 THR P 19 -5.731 0.116 -5.556 1.00 0.00 H new ATOM 0 HG21 THR P 19 -5.115 0.789 -3.358 1.00 0.00 H new ATOM 0 HG22 THR P 19 -6.132 2.192 -2.950 1.00 0.00 H new ATOM 0 HG23 THR P 19 -6.851 0.775 -3.752 1.00 0.00 H new ATOM 346 N PHE P 20 -8.949 2.702 -4.468 1.00 0.00 N ATOM 347 CA PHE P 20 -10.366 2.362 -4.298 1.00 0.00 C ATOM 348 C PHE P 20 -11.203 2.746 -5.534 1.00 0.00 C ATOM 349 O PHE P 20 -12.176 2.063 -5.845 1.00 0.00 O ATOM 350 CB PHE P 20 -10.868 3.056 -3.016 1.00 0.00 C ATOM 351 CG PHE P 20 -12.325 2.817 -2.649 1.00 0.00 C ATOM 352 CD1 PHE P 20 -13.344 3.579 -3.251 1.00 0.00 C ATOM 353 CD2 PHE P 20 -12.664 1.854 -1.680 1.00 0.00 C ATOM 354 CE1 PHE P 20 -14.691 3.353 -2.917 1.00 0.00 C ATOM 355 CE2 PHE P 20 -14.011 1.620 -1.351 1.00 0.00 C ATOM 356 CZ PHE P 20 -15.027 2.368 -1.971 1.00 0.00 C ATOM 0 H PHE P 20 -8.605 3.326 -3.739 1.00 0.00 H new ATOM 0 HA PHE P 20 -10.479 1.282 -4.198 1.00 0.00 H new ATOM 0 HB2 PHE P 20 -10.247 2.728 -2.183 1.00 0.00 H new ATOM 0 HB3 PHE P 20 -10.714 4.130 -3.125 1.00 0.00 H new ATOM 0 HD1 PHE P 20 -13.090 4.341 -3.973 1.00 0.00 H new ATOM 0 HD2 PHE P 20 -11.885 1.292 -1.186 1.00 0.00 H new ATOM 0 HE1 PHE P 20 -15.469 3.937 -3.387 1.00 0.00 H new ATOM 0 HE2 PHE P 20 -14.265 0.865 -0.622 1.00 0.00 H new ATOM 0 HZ PHE P 20 -16.062 2.187 -1.722 1.00 0.00 H new ATOM 366 N GLN P 21 -10.810 3.789 -6.285 1.00 0.00 N ATOM 367 CA GLN P 21 -11.524 4.209 -7.499 1.00 0.00 C ATOM 368 C GLN P 21 -11.336 3.236 -8.677 1.00 0.00 C ATOM 369 O GLN P 21 -12.296 2.969 -9.404 1.00 0.00 O ATOM 370 CB GLN P 21 -11.088 5.617 -7.946 1.00 0.00 C ATOM 371 CG GLN P 21 -11.144 6.722 -6.884 1.00 0.00 C ATOM 372 CD GLN P 21 -12.453 6.767 -6.104 1.00 0.00 C ATOM 373 OE1 GLN P 21 -13.549 6.777 -6.651 1.00 0.00 O ATOM 374 NE2 GLN P 21 -12.385 6.792 -4.793 1.00 0.00 N ATOM 0 H GLN P 21 -9.993 4.360 -6.068 1.00 0.00 H new ATOM 0 HA GLN P 21 -12.580 4.213 -7.227 1.00 0.00 H new ATOM 0 HB2 GLN P 21 -10.066 5.555 -8.319 1.00 0.00 H new ATOM 0 HB3 GLN P 21 -11.716 5.918 -8.785 1.00 0.00 H new ATOM 0 HG2 GLN P 21 -10.321 6.581 -6.184 1.00 0.00 H new ATOM 0 HG3 GLN P 21 -10.989 7.686 -7.369 1.00 0.00 H new ATOM 0 HE21 GLN P 21 -11.477 6.784 -4.329 1.00 0.00 H new ATOM 0 HE22 GLN P 21 -13.241 6.819 -4.238 1.00 0.00 H new ATOM 383 N ARG P 22 -10.121 2.692 -8.863 1.00 0.00 N ATOM 384 CA ARG P 22 -9.823 1.697 -9.917 1.00 0.00 C ATOM 385 C ARG P 22 -10.202 0.271 -9.511 1.00 0.00 C ATOM 386 O ARG P 22 -10.490 -0.552 -10.379 1.00 0.00 O ATOM 387 CB ARG P 22 -8.353 1.782 -10.390 1.00 0.00 C ATOM 388 CG ARG P 22 -7.321 1.390 -9.320 1.00 0.00 C ATOM 389 CD ARG P 22 -5.910 1.175 -9.882 1.00 0.00 C ATOM 390 NE ARG P 22 -5.020 0.705 -8.803 1.00 0.00 N ATOM 391 CZ ARG P 22 -4.168 -0.303 -8.806 1.00 0.00 C ATOM 392 NH1 ARG P 22 -3.841 -0.997 -9.854 1.00 0.00 N ATOM 393 NH2 ARG P 22 -3.607 -0.671 -7.699 1.00 0.00 N ATOM 0 H ARG P 22 -9.313 2.928 -8.287 1.00 0.00 H new ATOM 0 HA ARG P 22 -10.456 1.955 -10.766 1.00 0.00 H new ATOM 0 HB2 ARG P 22 -8.224 1.134 -11.257 1.00 0.00 H new ATOM 0 HB3 ARG P 22 -8.148 2.800 -10.720 1.00 0.00 H new ATOM 0 HG2 ARG P 22 -7.285 2.169 -8.558 1.00 0.00 H new ATOM 0 HG3 ARG P 22 -7.650 0.476 -8.826 1.00 0.00 H new ATOM 0 HD2 ARG P 22 -5.936 0.445 -10.691 1.00 0.00 H new ATOM 0 HD3 ARG P 22 -5.529 2.105 -10.304 1.00 0.00 H new ATOM 0 HE ARG P 22 -5.070 1.234 -7.932 1.00 0.00 H new ATOM 0 HH11 ARG P 22 -4.253 -0.776 -10.761 1.00 0.00 H new ATOM 0 HH12 ARG P 22 -3.172 -1.763 -9.770 1.00 0.00 H new ATOM 0 HH21 ARG P 22 -3.824 -0.183 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG P 22 -2.948 -1.449 -7.695 1.00 0.00 H new ATOM 407 N ASN P 23 -10.200 -0.020 -8.208 1.00 0.00 N ATOM 408 CA ASN P 23 -10.434 -1.348 -7.655 1.00 0.00 C ATOM 409 C ASN P 23 -11.331 -1.262 -6.411 1.00 0.00 C ATOM 410 O ASN P 23 -10.867 -0.940 -5.319 1.00 0.00 O ATOM 411 CB ASN P 23 -9.068 -1.994 -7.353 1.00 0.00 C ATOM 412 CG ASN P 23 -9.193 -3.476 -7.035 1.00 0.00 C ATOM 413 OD1 ASN P 23 -10.268 -4.013 -6.809 1.00 0.00 O ATOM 414 ND2 ASN P 23 -8.090 -4.186 -7.039 1.00 0.00 N ATOM 0 H ASN P 23 -10.030 0.685 -7.491 1.00 0.00 H new ATOM 0 HA ASN P 23 -10.964 -1.975 -8.372 1.00 0.00 H new ATOM 0 HB2 ASN P 23 -8.408 -1.862 -8.210 1.00 0.00 H new ATOM 0 HB3 ASN P 23 -8.603 -1.481 -6.511 1.00 0.00 H new ATOM 0 HD21 ASN P 23 -8.128 -5.188 -6.853 1.00 0.00 H new ATOM 0 HD22 ASN P 23 -7.194 -3.736 -7.228 1.00 0.00 H new ATOM 421 N HIS P 24 -12.619 -1.569 -6.574 1.00 0.00 N ATOM 422 CA HIS P 24 -13.620 -1.512 -5.497 1.00 0.00 C ATOM 423 C HIS P 24 -13.649 -2.792 -4.636 1.00 0.00 C ATOM 424 O HIS P 24 -14.389 -2.855 -3.650 1.00 0.00 O ATOM 425 CB HIS P 24 -14.999 -1.194 -6.105 1.00 0.00 C ATOM 426 CG HIS P 24 -15.160 0.221 -6.627 1.00 0.00 C ATOM 427 ND1 HIS P 24 -16.095 1.149 -6.153 1.00 0.00 N ATOM 428 CD2 HIS P 24 -14.456 0.799 -7.647 1.00 0.00 C ATOM 429 CE1 HIS P 24 -15.918 2.264 -6.884 1.00 0.00 C ATOM 430 NE2 HIS P 24 -14.943 2.078 -7.791 1.00 0.00 N ATOM 0 H HIS P 24 -13.006 -1.869 -7.469 1.00 0.00 H new ATOM 0 HA HIS P 24 -13.338 -0.713 -4.811 1.00 0.00 H new ATOM 0 HB2 HIS P 24 -15.188 -1.890 -6.922 1.00 0.00 H new ATOM 0 HB3 HIS P 24 -15.763 -1.375 -5.349 1.00 0.00 H new ATOM 0 HD2 HIS P 24 -13.669 0.340 -8.228 1.00 0.00 H new ATOM 0 HE1 HIS P 24 -16.479 3.178 -6.760 1.00 0.00 H new ATOM 0 HE2 HIS P 24 -14.620 2.767 -8.470 1.00 0.00 H new ATOM 438 N TYR P 25 -12.874 -3.822 -4.998 1.00 0.00 N ATOM 439 CA TYR P 25 -12.857 -5.147 -4.363 1.00 0.00 C ATOM 440 C TYR P 25 -11.479 -5.845 -4.507 1.00 0.00 C ATOM 441 O TYR P 25 -11.375 -6.893 -5.153 1.00 0.00 O ATOM 442 CB TYR P 25 -14.046 -5.986 -4.894 1.00 0.00 C ATOM 443 CG TYR P 25 -14.310 -5.927 -6.395 1.00 0.00 C ATOM 444 CD1 TYR P 25 -13.701 -6.846 -7.274 1.00 0.00 C ATOM 445 CD2 TYR P 25 -15.193 -4.955 -6.911 1.00 0.00 C ATOM 446 CE1 TYR P 25 -13.945 -6.773 -8.659 1.00 0.00 C ATOM 447 CE2 TYR P 25 -15.438 -4.875 -8.295 1.00 0.00 C ATOM 448 CZ TYR P 25 -14.811 -5.785 -9.176 1.00 0.00 C ATOM 449 OH TYR P 25 -15.041 -5.722 -10.516 1.00 0.00 O ATOM 0 H TYR P 25 -12.214 -3.753 -5.773 1.00 0.00 H new ATOM 0 HA TYR P 25 -12.992 -5.036 -3.287 1.00 0.00 H new ATOM 0 HB2 TYR P 25 -13.877 -7.027 -4.619 1.00 0.00 H new ATOM 0 HB3 TYR P 25 -14.949 -5.662 -4.377 1.00 0.00 H new ATOM 0 HD1 TYR P 25 -13.044 -7.609 -6.883 1.00 0.00 H new ATOM 0 HD2 TYR P 25 -15.685 -4.267 -6.239 1.00 0.00 H new ATOM 0 HE1 TYR P 25 -13.468 -7.475 -9.328 1.00 0.00 H new ATOM 0 HE2 TYR P 25 -16.104 -4.119 -8.683 1.00 0.00 H new ATOM 0 HH TYR P 25 -15.661 -4.987 -10.707 1.00 0.00 H new ATOM 459 N PRO P 26 -10.396 -5.291 -3.918 1.00 0.00 N ATOM 460 CA PRO P 26 -9.055 -5.860 -4.043 1.00 0.00 C ATOM 461 C PRO P 26 -8.919 -7.203 -3.308 1.00 0.00 C ATOM 462 O PRO P 26 -9.637 -7.503 -2.348 1.00 0.00 O ATOM 463 CB PRO P 26 -8.103 -4.788 -3.509 1.00 0.00 C ATOM 464 CG PRO P 26 -8.949 -4.097 -2.444 1.00 0.00 C ATOM 465 CD PRO P 26 -10.346 -4.103 -3.073 1.00 0.00 C ATOM 0 HA PRO P 26 -8.821 -6.105 -5.079 1.00 0.00 H new ATOM 0 HB2 PRO P 26 -7.197 -5.223 -3.088 1.00 0.00 H new ATOM 0 HB3 PRO P 26 -7.791 -4.096 -4.291 1.00 0.00 H new ATOM 0 HG2 PRO P 26 -8.928 -4.636 -1.497 1.00 0.00 H new ATOM 0 HG3 PRO P 26 -8.599 -3.085 -2.242 1.00 0.00 H new ATOM 0 HD2 PRO P 26 -11.120 -4.136 -2.306 1.00 0.00 H new ATOM 0 HD3 PRO P 26 -10.515 -3.199 -3.658 1.00 0.00 H new ATOM 473 N ASP P 27 -7.954 -7.998 -3.757 1.00 0.00 N ATOM 474 CA ASP P 27 -7.669 -9.376 -3.329 1.00 0.00 C ATOM 475 C ASP P 27 -6.253 -9.474 -2.747 1.00 0.00 C ATOM 476 O ASP P 27 -5.511 -8.498 -2.786 1.00 0.00 O ATOM 477 CB ASP P 27 -7.854 -10.316 -4.536 1.00 0.00 C ATOM 478 CG ASP P 27 -7.888 -11.816 -4.190 1.00 0.00 C ATOM 479 OD1 ASP P 27 -8.093 -12.173 -3.005 1.00 0.00 O ATOM 480 OD2 ASP P 27 -7.699 -12.644 -5.111 1.00 0.00 O ATOM 0 H ASP P 27 -7.304 -7.683 -4.477 1.00 0.00 H new ATOM 0 HA ASP P 27 -8.360 -9.674 -2.541 1.00 0.00 H new ATOM 0 HB2 ASP P 27 -8.782 -10.054 -5.043 1.00 0.00 H new ATOM 0 HB3 ASP P 27 -7.044 -10.139 -5.243 1.00 0.00 H new ATOM 485 N MET P 28 -5.830 -10.634 -2.242 1.00 0.00 N ATOM 486 CA MET P 28 -4.492 -10.819 -1.651 1.00 0.00 C ATOM 487 C MET P 28 -3.340 -10.302 -2.537 1.00 0.00 C ATOM 488 O MET P 28 -2.340 -9.812 -2.016 1.00 0.00 O ATOM 489 CB MET P 28 -4.264 -12.296 -1.290 1.00 0.00 C ATOM 490 CG MET P 28 -4.258 -13.242 -2.501 1.00 0.00 C ATOM 491 SD MET P 28 -3.635 -14.911 -2.162 1.00 0.00 S ATOM 492 CE MET P 28 -1.854 -14.546 -2.135 1.00 0.00 C ATOM 0 H MET P 28 -6.403 -11.478 -2.229 1.00 0.00 H new ATOM 0 HA MET P 28 -4.477 -10.209 -0.748 1.00 0.00 H new ATOM 0 HB2 MET P 28 -3.313 -12.388 -0.765 1.00 0.00 H new ATOM 0 HB3 MET P 28 -5.043 -12.614 -0.597 1.00 0.00 H new ATOM 0 HG2 MET P 28 -5.274 -13.321 -2.887 1.00 0.00 H new ATOM 0 HG3 MET P 28 -3.651 -12.796 -3.289 1.00 0.00 H new ATOM 0 HE1 MET P 28 -1.339 -15.192 -2.846 1.00 0.00 H new ATOM 0 HE2 MET P 28 -1.692 -13.503 -2.409 1.00 0.00 H new ATOM 0 HE3 MET P 28 -1.461 -14.723 -1.134 1.00 0.00 H new ATOM 502 N SER P 29 -3.494 -10.352 -3.865 1.00 0.00 N ATOM 503 CA SER P 29 -2.478 -9.886 -4.817 1.00 0.00 C ATOM 504 C SER P 29 -2.519 -8.365 -5.014 1.00 0.00 C ATOM 505 O SER P 29 -1.476 -7.708 -5.029 1.00 0.00 O ATOM 506 CB SER P 29 -2.645 -10.593 -6.169 1.00 0.00 C ATOM 507 OG SER P 29 -2.588 -12.003 -6.008 1.00 0.00 O ATOM 0 H SER P 29 -4.333 -10.720 -4.313 1.00 0.00 H new ATOM 0 HA SER P 29 -1.506 -10.137 -4.393 1.00 0.00 H new ATOM 0 HB2 SER P 29 -3.598 -10.311 -6.617 1.00 0.00 H new ATOM 0 HB3 SER P 29 -1.862 -10.268 -6.854 1.00 0.00 H new ATOM 0 HG SER P 29 -2.698 -12.437 -6.880 1.00 0.00 H new ATOM 513 N THR P 30 -3.718 -7.781 -5.131 1.00 0.00 N ATOM 514 CA THR P 30 -3.914 -6.336 -5.352 1.00 0.00 C ATOM 515 C THR P 30 -3.803 -5.515 -4.068 1.00 0.00 C ATOM 516 O THR P 30 -3.234 -4.430 -4.098 1.00 0.00 O ATOM 517 CB THR P 30 -5.228 -6.022 -6.087 1.00 0.00 C ATOM 518 OG1 THR P 30 -6.240 -6.963 -5.811 1.00 0.00 O ATOM 519 CG2 THR P 30 -5.024 -6.032 -7.601 1.00 0.00 C ATOM 0 H THR P 30 -4.593 -8.302 -5.075 1.00 0.00 H new ATOM 0 HA THR P 30 -3.092 -6.034 -6.001 1.00 0.00 H new ATOM 0 HB THR P 30 -5.530 -5.037 -5.731 1.00 0.00 H new ATOM 0 HG1 THR P 30 -6.997 -6.816 -6.415 1.00 0.00 H new ATOM 0 HG21 THR P 30 -5.968 -5.807 -8.097 1.00 0.00 H new ATOM 0 HG22 THR P 30 -4.283 -5.280 -7.873 1.00 0.00 H new ATOM 0 HG23 THR P 30 -4.675 -7.016 -7.915 1.00 0.00 H new ATOM 527 N ARG P 31 -4.243 -6.035 -2.917 1.00 0.00 N ATOM 528 CA ARG P 31 -3.991 -5.439 -1.593 1.00 0.00 C ATOM 529 C ARG P 31 -2.492 -5.259 -1.336 1.00 0.00 C ATOM 530 O ARG P 31 -2.066 -4.185 -0.920 1.00 0.00 O ATOM 531 CB ARG P 31 -4.586 -6.339 -0.495 1.00 0.00 C ATOM 532 CG ARG P 31 -6.121 -6.425 -0.495 1.00 0.00 C ATOM 533 CD ARG P 31 -6.579 -7.608 0.368 1.00 0.00 C ATOM 534 NE ARG P 31 -7.948 -8.033 0.033 1.00 0.00 N ATOM 535 CZ ARG P 31 -8.482 -9.223 0.241 1.00 0.00 C ATOM 536 NH1 ARG P 31 -7.848 -10.195 0.835 1.00 0.00 N ATOM 537 NH2 ARG P 31 -9.685 -9.455 -0.187 1.00 0.00 N ATOM 0 H ARG P 31 -4.792 -6.894 -2.874 1.00 0.00 H new ATOM 0 HA ARG P 31 -4.465 -4.458 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG P 31 -4.180 -7.344 -0.609 1.00 0.00 H new ATOM 0 HB3 ARG P 31 -4.257 -5.970 0.476 1.00 0.00 H new ATOM 0 HG2 ARG P 31 -6.546 -5.498 -0.111 1.00 0.00 H new ATOM 0 HG3 ARG P 31 -6.487 -6.545 -1.515 1.00 0.00 H new ATOM 0 HD2 ARG P 31 -5.895 -8.445 0.230 1.00 0.00 H new ATOM 0 HD3 ARG P 31 -6.533 -7.329 1.421 1.00 0.00 H new ATOM 0 HE ARG P 31 -8.548 -7.335 -0.406 1.00 0.00 H new ATOM 0 HH11 ARG P 31 -6.893 -10.055 1.164 1.00 0.00 H new ATOM 0 HH12 ARG P 31 -8.307 -11.096 0.971 1.00 0.00 H new ATOM 0 HH21 ARG P 31 -10.202 -8.724 -0.675 1.00 0.00 H new ATOM 0 HH22 ARG P 31 -10.113 -10.368 -0.035 1.00 0.00 H new ATOM 551 N GLU P 32 -1.678 -6.277 -1.624 1.00 0.00 N ATOM 552 CA GLU P 32 -0.218 -6.167 -1.528 1.00 0.00 C ATOM 553 C GLU P 32 0.359 -5.191 -2.563 1.00 0.00 C ATOM 554 O GLU P 32 1.213 -4.382 -2.209 1.00 0.00 O ATOM 555 CB GLU P 32 0.455 -7.543 -1.648 1.00 0.00 C ATOM 556 CG GLU P 32 0.244 -8.392 -0.387 1.00 0.00 C ATOM 557 CD GLU P 32 1.130 -9.657 -0.387 1.00 0.00 C ATOM 558 OE1 GLU P 32 1.148 -10.416 -1.387 1.00 0.00 O ATOM 559 OE2 GLU P 32 1.835 -9.899 0.625 1.00 0.00 O ATOM 0 H GLU P 32 -2.007 -7.194 -1.928 1.00 0.00 H new ATOM 0 HA GLU P 32 0.001 -5.762 -0.540 1.00 0.00 H new ATOM 0 HB2 GLU P 32 0.053 -8.070 -2.513 1.00 0.00 H new ATOM 0 HB3 GLU P 32 1.523 -7.411 -1.823 1.00 0.00 H new ATOM 0 HG2 GLU P 32 0.468 -7.793 0.495 1.00 0.00 H new ATOM 0 HG3 GLU P 32 -0.804 -8.683 -0.317 1.00 0.00 H new ATOM 566 N GLU P 33 -0.138 -5.190 -3.805 1.00 0.00 N ATOM 567 CA GLU P 33 0.314 -4.272 -4.868 1.00 0.00 C ATOM 568 C GLU P 33 0.287 -2.797 -4.435 1.00 0.00 C ATOM 569 O GLU P 33 1.220 -2.065 -4.765 1.00 0.00 O ATOM 570 CB GLU P 33 -0.542 -4.464 -6.139 1.00 0.00 C ATOM 571 CG GLU P 33 -0.146 -3.561 -7.319 1.00 0.00 C ATOM 572 CD GLU P 33 -1.147 -3.687 -8.482 1.00 0.00 C ATOM 573 OE1 GLU P 33 -1.005 -4.610 -9.320 1.00 0.00 O ATOM 574 OE2 GLU P 33 -2.076 -2.844 -8.571 1.00 0.00 O ATOM 0 H GLU P 33 -0.872 -5.830 -4.108 1.00 0.00 H new ATOM 0 HA GLU P 33 1.353 -4.524 -5.080 1.00 0.00 H new ATOM 0 HB2 GLU P 33 -0.471 -5.505 -6.455 1.00 0.00 H new ATOM 0 HB3 GLU P 33 -1.586 -4.277 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU P 33 -0.101 -2.524 -6.987 1.00 0.00 H new ATOM 0 HG3 GLU P 33 0.852 -3.829 -7.665 1.00 0.00 H new ATOM 581 N ILE P 34 -0.727 -2.356 -3.680 1.00 0.00 N ATOM 582 CA ILE P 34 -0.811 -0.968 -3.184 1.00 0.00 C ATOM 583 C ILE P 34 0.009 -0.770 -1.901 1.00 0.00 C ATOM 584 O ILE P 34 0.568 0.303 -1.678 1.00 0.00 O ATOM 585 CB ILE P 34 -2.279 -0.469 -3.070 1.00 0.00 C ATOM 586 CG1 ILE P 34 -2.987 -0.770 -1.731 1.00 0.00 C ATOM 587 CG2 ILE P 34 -3.139 -1.049 -4.206 1.00 0.00 C ATOM 588 CD1 ILE P 34 -2.805 0.330 -0.679 1.00 0.00 C ATOM 0 H ILE P 34 -1.510 -2.944 -3.395 1.00 0.00 H new ATOM 0 HA ILE P 34 -0.349 -0.326 -3.934 1.00 0.00 H new ATOM 0 HB ILE P 34 -2.190 0.615 -3.137 1.00 0.00 H new ATOM 0 HG12 ILE P 34 -4.052 -0.911 -1.916 1.00 0.00 H new ATOM 0 HG13 ILE P 34 -2.606 -1.710 -1.331 1.00 0.00 H new ATOM 0 HG21 ILE P 34 -4.163 -0.688 -4.108 1.00 0.00 H new ATOM 0 HG22 ILE P 34 -2.733 -0.733 -5.167 1.00 0.00 H new ATOM 0 HG23 ILE P 34 -3.131 -2.137 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE P 34 -3.329 0.050 0.235 1.00 0.00 H new ATOM 0 HD12 ILE P 34 -1.744 0.456 -0.464 1.00 0.00 H new ATOM 0 HD13 ILE P 34 -3.212 1.267 -1.058 1.00 0.00 H new ATOM 600 N ALA P 35 0.123 -1.808 -1.066 1.00 0.00 N ATOM 601 CA ALA P 35 0.821 -1.762 0.219 1.00 0.00 C ATOM 602 C ALA P 35 2.355 -1.694 0.068 1.00 0.00 C ATOM 603 O ALA P 35 3.055 -1.131 0.914 1.00 0.00 O ATOM 604 CB ALA P 35 0.389 -2.992 1.026 1.00 0.00 C ATOM 0 H ALA P 35 -0.277 -2.723 -1.271 1.00 0.00 H new ATOM 0 HA ALA P 35 0.548 -0.845 0.741 1.00 0.00 H new ATOM 0 HB1 ALA P 35 0.893 -2.988 1.993 1.00 0.00 H new ATOM 0 HB2 ALA P 35 -0.690 -2.966 1.179 1.00 0.00 H new ATOM 0 HB3 ALA P 35 0.657 -3.897 0.481 1.00 0.00 H new ATOM 610 N VAL P 36 2.865 -2.247 -1.038 1.00 0.00 N ATOM 611 CA VAL P 36 4.286 -2.471 -1.348 1.00 0.00 C ATOM 612 C VAL P 36 5.118 -1.186 -1.427 1.00 0.00 C ATOM 613 O VAL P 36 6.297 -1.199 -1.064 1.00 0.00 O ATOM 614 CB VAL P 36 4.347 -3.309 -2.652 1.00 0.00 C ATOM 615 CG1 VAL P 36 5.524 -3.043 -3.592 1.00 0.00 C ATOM 616 CG2 VAL P 36 4.345 -4.802 -2.303 1.00 0.00 C ATOM 0 H VAL P 36 2.259 -2.572 -1.791 1.00 0.00 H new ATOM 0 HA VAL P 36 4.749 -3.015 -0.525 1.00 0.00 H new ATOM 0 HB VAL P 36 3.461 -2.993 -3.203 1.00 0.00 H new ATOM 0 HG11 VAL P 36 5.448 -3.693 -4.464 1.00 0.00 H new ATOM 0 HG12 VAL P 36 5.505 -2.002 -3.913 1.00 0.00 H new ATOM 0 HG13 VAL P 36 6.459 -3.245 -3.070 1.00 0.00 H new ATOM 0 HG21 VAL P 36 4.388 -5.390 -3.220 1.00 0.00 H new ATOM 0 HG22 VAL P 36 5.212 -5.032 -1.684 1.00 0.00 H new ATOM 0 HG23 VAL P 36 3.434 -5.047 -1.757 1.00 0.00 H new ATOM 626 N TRP P 37 4.517 -0.071 -1.850 1.00 0.00 N ATOM 627 CA TRP P 37 5.174 1.238 -1.995 1.00 0.00 C ATOM 628 C TRP P 37 4.616 2.315 -1.051 1.00 0.00 C ATOM 629 O TRP P 37 5.016 3.479 -1.125 1.00 0.00 O ATOM 630 CB TRP P 37 5.152 1.669 -3.469 1.00 0.00 C ATOM 631 CG TRP P 37 3.831 1.523 -4.152 1.00 0.00 C ATOM 632 CD1 TRP P 37 3.372 0.381 -4.703 1.00 0.00 C ATOM 633 CD2 TRP P 37 2.765 2.503 -4.317 1.00 0.00 C ATOM 634 NE1 TRP P 37 2.082 0.566 -5.143 1.00 0.00 N ATOM 635 CE2 TRP P 37 1.648 1.857 -4.930 1.00 0.00 C ATOM 636 CE3 TRP P 37 2.629 3.869 -3.996 1.00 0.00 C ATOM 637 CZ2 TRP P 37 0.441 2.525 -5.183 1.00 0.00 C ATOM 638 CZ3 TRP P 37 1.428 4.555 -4.263 1.00 0.00 C ATOM 639 CH2 TRP P 37 0.334 3.887 -4.845 1.00 0.00 C ATOM 0 H TRP P 37 3.531 -0.050 -2.110 1.00 0.00 H new ATOM 0 HA TRP P 37 6.212 1.122 -1.684 1.00 0.00 H new ATOM 0 HB2 TRP P 37 5.462 2.712 -3.531 1.00 0.00 H new ATOM 0 HB3 TRP P 37 5.892 1.083 -4.014 1.00 0.00 H new ATOM 0 HD1 TRP P 37 3.932 -0.539 -4.786 1.00 0.00 H new ATOM 0 HE1 TRP P 37 1.515 -0.164 -5.575 1.00 0.00 H new ATOM 0 HE3 TRP P 37 3.455 4.395 -3.540 1.00 0.00 H new ATOM 0 HZ2 TRP P 37 -0.392 2.003 -5.630 1.00 0.00 H new ATOM 0 HZ3 TRP P 37 1.346 5.604 -4.019 1.00 0.00 H new ATOM 0 HH2 TRP P 37 -0.587 4.419 -5.032 1.00 0.00 H new ATOM 650 N THR P 38 3.718 1.930 -0.140 1.00 0.00 N ATOM 651 CA THR P 38 3.068 2.834 0.832 1.00 0.00 C ATOM 652 C THR P 38 3.440 2.530 2.284 1.00 0.00 C ATOM 653 O THR P 38 2.921 3.175 3.191 1.00 0.00 O ATOM 654 CB THR P 38 1.543 2.850 0.647 1.00 0.00 C ATOM 655 OG1 THR P 38 1.021 1.552 0.772 1.00 0.00 O ATOM 656 CG2 THR P 38 1.155 3.366 -0.739 1.00 0.00 C ATOM 0 H THR P 38 3.411 0.961 -0.050 1.00 0.00 H new ATOM 0 HA THR P 38 3.454 3.831 0.619 1.00 0.00 H new ATOM 0 HB THR P 38 1.138 3.508 1.416 1.00 0.00 H new ATOM 0 HG1 THR P 38 0.898 1.162 -0.118 1.00 0.00 H new ATOM 0 HG21 THR P 38 0.069 3.364 -0.837 1.00 0.00 H new ATOM 0 HG22 THR P 38 1.530 4.382 -0.867 1.00 0.00 H new ATOM 0 HG23 THR P 38 1.589 2.720 -1.502 1.00 0.00 H new ATOM 664 N ASN P 39 4.360 1.587 2.527 1.00 0.00 N ATOM 665 CA ASN P 39 4.755 1.103 3.860 1.00 0.00 C ATOM 666 C ASN P 39 3.573 0.540 4.687 1.00 0.00 C ATOM 667 O ASN P 39 3.426 0.817 5.881 1.00 0.00 O ATOM 668 CB ASN P 39 5.587 2.180 4.584 1.00 0.00 C ATOM 669 CG ASN P 39 6.380 1.650 5.773 1.00 0.00 C ATOM 670 OD1 ASN P 39 6.613 0.459 5.940 1.00 0.00 O ATOM 671 ND2 ASN P 39 6.858 2.527 6.626 1.00 0.00 N ATOM 0 H ASN P 39 4.869 1.122 1.775 1.00 0.00 H new ATOM 0 HA ASN P 39 5.399 0.233 3.731 1.00 0.00 H new ATOM 0 HB2 ASN P 39 6.277 2.632 3.872 1.00 0.00 H new ATOM 0 HB3 ASN P 39 4.920 2.971 4.928 1.00 0.00 H new ATOM 0 HD21 ASN P 39 7.418 2.214 7.419 1.00 0.00 H new ATOM 0 HD22 ASN P 39 6.669 3.521 6.495 1.00 0.00 H new ATOM 678 N LEU P 40 2.713 -0.237 4.025 1.00 0.00 N ATOM 679 CA LEU P 40 1.589 -0.983 4.611 1.00 0.00 C ATOM 680 C LEU P 40 1.789 -2.507 4.447 1.00 0.00 C ATOM 681 O LEU P 40 2.792 -2.970 3.898 1.00 0.00 O ATOM 682 CB LEU P 40 0.277 -0.497 3.949 1.00 0.00 C ATOM 683 CG LEU P 40 -0.092 0.980 4.169 1.00 0.00 C ATOM 684 CD1 LEU P 40 -1.360 1.317 3.384 1.00 0.00 C ATOM 685 CD2 LEU P 40 -0.368 1.276 5.640 1.00 0.00 C ATOM 0 H LEU P 40 2.782 -0.372 3.016 1.00 0.00 H new ATOM 0 HA LEU P 40 1.536 -0.794 5.683 1.00 0.00 H new ATOM 0 HB2 LEU P 40 0.349 -0.675 2.876 1.00 0.00 H new ATOM 0 HB3 LEU P 40 -0.542 -1.113 4.320 1.00 0.00 H new ATOM 0 HG LEU P 40 0.754 1.579 3.831 1.00 0.00 H new ATOM 0 HD11 LEU P 40 -1.618 2.364 3.542 1.00 0.00 H new ATOM 0 HD12 LEU P 40 -1.188 1.142 2.322 1.00 0.00 H new ATOM 0 HD13 LEU P 40 -2.179 0.685 3.727 1.00 0.00 H new ATOM 0 HD21 LEU P 40 -0.625 2.329 5.757 1.00 0.00 H new ATOM 0 HD22 LEU P 40 -1.197 0.659 5.986 1.00 0.00 H new ATOM 0 HD23 LEU P 40 0.521 1.052 6.229 1.00 0.00 H new ATOM 697 N THR P 41 0.812 -3.293 4.905 1.00 0.00 N ATOM 698 CA THR P 41 0.685 -4.743 4.645 1.00 0.00 C ATOM 699 C THR P 41 -0.743 -5.068 4.188 1.00 0.00 C ATOM 700 O THR P 41 -1.628 -4.221 4.325 1.00 0.00 O ATOM 701 CB THR P 41 1.122 -5.557 5.877 1.00 0.00 C ATOM 702 OG1 THR P 41 1.116 -6.934 5.572 1.00 0.00 O ATOM 703 CG2 THR P 41 0.233 -5.344 7.104 1.00 0.00 C ATOM 0 H THR P 41 0.057 -2.932 5.488 1.00 0.00 H new ATOM 0 HA THR P 41 1.355 -5.030 3.835 1.00 0.00 H new ATOM 0 HB THR P 41 2.123 -5.202 6.124 1.00 0.00 H new ATOM 0 HG1 THR P 41 1.397 -7.445 6.360 1.00 0.00 H new ATOM 0 HG21 THR P 41 0.603 -5.950 7.931 1.00 0.00 H new ATOM 0 HG22 THR P 41 0.251 -4.292 7.388 1.00 0.00 H new ATOM 0 HG23 THR P 41 -0.790 -5.638 6.868 1.00 0.00 H new ATOM 711 N GLU P 42 -1.012 -6.272 3.667 1.00 0.00 N ATOM 712 CA GLU P 42 -2.359 -6.671 3.215 1.00 0.00 C ATOM 713 C GLU P 42 -3.431 -6.393 4.280 1.00 0.00 C ATOM 714 O GLU P 42 -4.511 -5.904 3.953 1.00 0.00 O ATOM 715 CB GLU P 42 -2.391 -8.167 2.824 1.00 0.00 C ATOM 716 CG GLU P 42 -3.844 -8.638 2.608 1.00 0.00 C ATOM 717 CD GLU P 42 -4.045 -10.043 2.030 1.00 0.00 C ATOM 718 OE1 GLU P 42 -3.079 -10.823 1.875 1.00 0.00 O ATOM 719 OE2 GLU P 42 -5.233 -10.368 1.776 1.00 0.00 O ATOM 0 H GLU P 42 -0.306 -6.998 3.545 1.00 0.00 H new ATOM 0 HA GLU P 42 -2.587 -6.065 2.338 1.00 0.00 H new ATOM 0 HB2 GLU P 42 -1.813 -8.323 1.913 1.00 0.00 H new ATOM 0 HB3 GLU P 42 -1.922 -8.764 3.606 1.00 0.00 H new ATOM 0 HG2 GLU P 42 -4.361 -8.590 3.566 1.00 0.00 H new ATOM 0 HG3 GLU P 42 -4.335 -7.926 1.945 1.00 0.00 H new ATOM 726 N ALA P 43 -3.135 -6.681 5.550 1.00 0.00 N ATOM 727 CA ALA P 43 -4.096 -6.561 6.643 1.00 0.00 C ATOM 728 C ALA P 43 -4.551 -5.107 6.856 1.00 0.00 C ATOM 729 O ALA P 43 -5.742 -4.866 7.038 1.00 0.00 O ATOM 730 CB ALA P 43 -3.479 -7.177 7.902 1.00 0.00 C ATOM 0 H ALA P 43 -2.215 -7.006 5.848 1.00 0.00 H new ATOM 0 HA ALA P 43 -5.005 -7.108 6.391 1.00 0.00 H new ATOM 0 HB1 ALA P 43 -4.184 -7.096 8.730 1.00 0.00 H new ATOM 0 HB2 ALA P 43 -3.253 -8.227 7.720 1.00 0.00 H new ATOM 0 HB3 ALA P 43 -2.561 -6.646 8.154 1.00 0.00 H new ATOM 736 N ARG P 44 -3.642 -4.127 6.731 1.00 0.00 N ATOM 737 CA ARG P 44 -3.981 -2.691 6.726 1.00 0.00 C ATOM 738 C ARG P 44 -4.958 -2.356 5.604 1.00 0.00 C ATOM 739 O ARG P 44 -5.973 -1.709 5.850 1.00 0.00 O ATOM 740 CB ARG P 44 -2.714 -1.837 6.545 1.00 0.00 C ATOM 741 CG ARG P 44 -1.813 -1.718 7.780 1.00 0.00 C ATOM 742 CD ARG P 44 -2.556 -1.003 8.914 1.00 0.00 C ATOM 743 NE ARG P 44 -1.673 -0.126 9.705 1.00 0.00 N ATOM 744 CZ ARG P 44 -0.815 -0.453 10.651 1.00 0.00 C ATOM 745 NH1 ARG P 44 -0.605 -1.683 11.023 1.00 0.00 N ATOM 746 NH2 ARG P 44 -0.146 0.494 11.241 1.00 0.00 N ATOM 0 H ARG P 44 -2.643 -4.308 6.630 1.00 0.00 H new ATOM 0 HA ARG P 44 -4.447 -2.467 7.686 1.00 0.00 H new ATOM 0 HB2 ARG P 44 -2.127 -2.258 5.729 1.00 0.00 H new ATOM 0 HB3 ARG P 44 -3.014 -0.835 6.238 1.00 0.00 H new ATOM 0 HG2 ARG P 44 -1.502 -2.710 8.108 1.00 0.00 H new ATOM 0 HG3 ARG P 44 -0.907 -1.168 7.526 1.00 0.00 H new ATOM 0 HD2 ARG P 44 -3.369 -0.411 8.494 1.00 0.00 H new ATOM 0 HD3 ARG P 44 -3.009 -1.745 9.572 1.00 0.00 H new ATOM 0 HE ARG P 44 -1.734 0.869 9.491 1.00 0.00 H new ATOM 0 HH11 ARG P 44 -1.116 -2.445 10.577 1.00 0.00 H new ATOM 0 HH12 ARG P 44 0.070 -1.885 11.761 1.00 0.00 H new ATOM 0 HH21 ARG P 44 -0.291 1.466 10.969 1.00 0.00 H new ATOM 0 HH22 ARG P 44 0.523 0.264 11.976 1.00 0.00 H new ATOM 760 N VAL P 45 -4.679 -2.823 4.387 1.00 0.00 N ATOM 761 CA VAL P 45 -5.522 -2.540 3.212 1.00 0.00 C ATOM 762 C VAL P 45 -6.895 -3.204 3.350 1.00 0.00 C ATOM 763 O VAL P 45 -7.917 -2.545 3.168 1.00 0.00 O ATOM 764 CB VAL P 45 -4.820 -2.951 1.904 1.00 0.00 C ATOM 765 CG1 VAL P 45 -5.607 -2.467 0.680 1.00 0.00 C ATOM 766 CG2 VAL P 45 -3.415 -2.344 1.832 1.00 0.00 C ATOM 0 H VAL P 45 -3.867 -3.406 4.182 1.00 0.00 H new ATOM 0 HA VAL P 45 -5.680 -1.463 3.166 1.00 0.00 H new ATOM 0 HB VAL P 45 -4.762 -4.039 1.900 1.00 0.00 H new ATOM 0 HG11 VAL P 45 -5.089 -2.771 -0.229 1.00 0.00 H new ATOM 0 HG12 VAL P 45 -6.605 -2.905 0.693 1.00 0.00 H new ATOM 0 HG13 VAL P 45 -5.688 -1.380 0.706 1.00 0.00 H new ATOM 0 HG21 VAL P 45 -2.935 -2.646 0.901 1.00 0.00 H new ATOM 0 HG22 VAL P 45 -3.486 -1.257 1.868 1.00 0.00 H new ATOM 0 HG23 VAL P 45 -2.823 -2.697 2.676 1.00 0.00 H new ATOM 776 N ARG P 46 -6.939 -4.474 3.772 1.00 0.00 N ATOM 777 CA ARG P 46 -8.176 -5.225 4.040 1.00 0.00 C ATOM 778 C ARG P 46 -9.037 -4.522 5.096 1.00 0.00 C ATOM 779 O ARG P 46 -10.228 -4.316 4.873 1.00 0.00 O ATOM 780 CB ARG P 46 -7.797 -6.661 4.452 1.00 0.00 C ATOM 781 CG ARG P 46 -9.003 -7.612 4.417 1.00 0.00 C ATOM 782 CD ARG P 46 -8.699 -8.967 5.072 1.00 0.00 C ATOM 783 NE ARG P 46 -7.701 -9.774 4.336 1.00 0.00 N ATOM 784 CZ ARG P 46 -7.314 -11.001 4.651 1.00 0.00 C ATOM 785 NH1 ARG P 46 -7.784 -11.629 5.692 1.00 0.00 N ATOM 786 NH2 ARG P 46 -6.442 -11.635 3.923 1.00 0.00 N ATOM 0 H ARG P 46 -6.096 -5.023 3.941 1.00 0.00 H new ATOM 0 HA ARG P 46 -8.787 -5.268 3.139 1.00 0.00 H new ATOM 0 HB2 ARG P 46 -7.021 -7.036 3.784 1.00 0.00 H new ATOM 0 HB3 ARG P 46 -7.375 -6.649 5.457 1.00 0.00 H new ATOM 0 HG2 ARG P 46 -9.845 -7.145 4.928 1.00 0.00 H new ATOM 0 HG3 ARG P 46 -9.307 -7.772 3.382 1.00 0.00 H new ATOM 0 HD2 ARG P 46 -8.339 -8.797 6.087 1.00 0.00 H new ATOM 0 HD3 ARG P 46 -9.625 -9.537 5.154 1.00 0.00 H new ATOM 0 HE ARG P 46 -7.273 -9.348 3.514 1.00 0.00 H new ATOM 0 HH11 ARG P 46 -8.472 -11.176 6.293 1.00 0.00 H new ATOM 0 HH12 ARG P 46 -7.464 -12.574 5.905 1.00 0.00 H new ATOM 0 HH21 ARG P 46 -6.046 -11.188 3.096 1.00 0.00 H new ATOM 0 HH22 ARG P 46 -6.154 -12.580 4.179 1.00 0.00 H new ATOM 800 N VAL P 47 -8.433 -4.082 6.204 1.00 0.00 N ATOM 801 CA VAL P 47 -9.093 -3.309 7.275 1.00 0.00 C ATOM 802 C VAL P 47 -9.617 -1.966 6.763 1.00 0.00 C ATOM 803 O VAL P 47 -10.762 -1.612 7.055 1.00 0.00 O ATOM 804 CB VAL P 47 -8.123 -3.124 8.464 1.00 0.00 C ATOM 805 CG1 VAL P 47 -8.567 -2.071 9.488 1.00 0.00 C ATOM 806 CG2 VAL P 47 -7.966 -4.448 9.222 1.00 0.00 C ATOM 0 H VAL P 47 -7.445 -4.255 6.391 1.00 0.00 H new ATOM 0 HA VAL P 47 -9.961 -3.871 7.620 1.00 0.00 H new ATOM 0 HB VAL P 47 -7.190 -2.784 8.015 1.00 0.00 H new ATOM 0 HG11 VAL P 47 -7.829 -2.007 10.287 1.00 0.00 H new ATOM 0 HG12 VAL P 47 -8.656 -1.102 8.998 1.00 0.00 H new ATOM 0 HG13 VAL P 47 -9.532 -2.356 9.907 1.00 0.00 H new ATOM 0 HG21 VAL P 47 -7.281 -4.309 10.058 1.00 0.00 H new ATOM 0 HG22 VAL P 47 -8.937 -4.769 9.598 1.00 0.00 H new ATOM 0 HG23 VAL P 47 -7.568 -5.208 8.549 1.00 0.00 H new ATOM 816 N TRP P 48 -8.833 -1.229 5.974 1.00 0.00 N ATOM 817 CA TRP P 48 -9.225 0.088 5.462 1.00 0.00 C ATOM 818 C TRP P 48 -10.410 0.016 4.496 1.00 0.00 C ATOM 819 O TRP P 48 -11.352 0.802 4.629 1.00 0.00 O ATOM 820 CB TRP P 48 -8.032 0.755 4.777 1.00 0.00 C ATOM 821 CG TRP P 48 -8.253 2.200 4.452 1.00 0.00 C ATOM 822 CD1 TRP P 48 -7.882 3.238 5.235 1.00 0.00 C ATOM 823 CD2 TRP P 48 -8.910 2.794 3.289 1.00 0.00 C ATOM 824 NE1 TRP P 48 -8.240 4.426 4.628 1.00 0.00 N ATOM 825 CE2 TRP P 48 -8.875 4.214 3.426 1.00 0.00 C ATOM 826 CE3 TRP P 48 -9.537 2.281 2.132 1.00 0.00 C ATOM 827 CZ2 TRP P 48 -9.427 5.080 2.471 1.00 0.00 C ATOM 828 CZ3 TRP P 48 -10.107 3.138 1.173 1.00 0.00 C ATOM 829 CH2 TRP P 48 -10.063 4.531 1.344 1.00 0.00 C ATOM 0 H TRP P 48 -7.906 -1.528 5.671 1.00 0.00 H new ATOM 0 HA TRP P 48 -9.545 0.684 6.317 1.00 0.00 H new ATOM 0 HB2 TRP P 48 -7.158 0.667 5.423 1.00 0.00 H new ATOM 0 HB3 TRP P 48 -7.805 0.216 3.857 1.00 0.00 H new ATOM 0 HD1 TRP P 48 -7.382 3.152 6.189 1.00 0.00 H new ATOM 0 HE1 TRP P 48 -8.056 5.348 5.023 1.00 0.00 H new ATOM 0 HE3 TRP P 48 -9.580 1.212 1.981 1.00 0.00 H new ATOM 0 HZ2 TRP P 48 -9.365 6.151 2.599 1.00 0.00 H new ATOM 0 HZ3 TRP P 48 -10.583 2.721 0.298 1.00 0.00 H new ATOM 0 HH2 TRP P 48 -10.517 5.180 0.610 1.00 0.00 H new ATOM 840 N PHE P 49 -10.386 -0.939 3.561 1.00 0.00 N ATOM 841 CA PHE P 49 -11.471 -1.195 2.606 1.00 0.00 C ATOM 842 C PHE P 49 -12.721 -1.774 3.295 1.00 0.00 C ATOM 843 O PHE P 49 -13.845 -1.451 2.909 1.00 0.00 O ATOM 844 CB PHE P 49 -10.963 -2.119 1.482 1.00 0.00 C ATOM 845 CG PHE P 49 -10.265 -1.411 0.327 1.00 0.00 C ATOM 846 CD1 PHE P 49 -8.961 -0.892 0.464 1.00 0.00 C ATOM 847 CD2 PHE P 49 -10.928 -1.272 -0.909 1.00 0.00 C ATOM 848 CE1 PHE P 49 -8.331 -0.239 -0.612 1.00 0.00 C ATOM 849 CE2 PHE P 49 -10.296 -0.628 -1.983 1.00 0.00 C ATOM 850 CZ PHE P 49 -9.003 -0.103 -1.836 1.00 0.00 C ATOM 0 H PHE P 49 -9.594 -1.571 3.444 1.00 0.00 H new ATOM 0 HA PHE P 49 -11.776 -0.244 2.169 1.00 0.00 H new ATOM 0 HB2 PHE P 49 -10.273 -2.844 1.913 1.00 0.00 H new ATOM 0 HB3 PHE P 49 -11.809 -2.681 1.085 1.00 0.00 H new ATOM 0 HD1 PHE P 49 -8.440 -0.997 1.404 1.00 0.00 H new ATOM 0 HD2 PHE P 49 -11.927 -1.663 -1.030 1.00 0.00 H new ATOM 0 HE1 PHE P 49 -7.333 0.156 -0.496 1.00 0.00 H new ATOM 0 HE2 PHE P 49 -10.808 -0.536 -2.929 1.00 0.00 H new ATOM 0 HZ PHE P 49 -8.527 0.404 -2.662 1.00 0.00 H new ATOM 860 N LYS P 50 -12.561 -2.573 4.357 1.00 0.00 N ATOM 861 CA LYS P 50 -13.686 -3.094 5.164 1.00 0.00 C ATOM 862 C LYS P 50 -14.394 -1.968 5.920 1.00 0.00 C ATOM 863 O LYS P 50 -15.619 -1.855 5.855 1.00 0.00 O ATOM 864 CB LYS P 50 -13.187 -4.213 6.098 1.00 0.00 C ATOM 865 CG LYS P 50 -14.337 -4.868 6.882 1.00 0.00 C ATOM 866 CD LYS P 50 -13.897 -6.097 7.693 1.00 0.00 C ATOM 867 CE LYS P 50 -12.921 -5.736 8.822 1.00 0.00 C ATOM 868 NZ LYS P 50 -12.601 -6.921 9.664 1.00 0.00 N ATOM 0 H LYS P 50 -11.646 -2.881 4.687 1.00 0.00 H new ATOM 0 HA LYS P 50 -14.432 -3.528 4.498 1.00 0.00 H new ATOM 0 HB2 LYS P 50 -12.671 -4.972 5.510 1.00 0.00 H new ATOM 0 HB3 LYS P 50 -12.459 -3.803 6.798 1.00 0.00 H new ATOM 0 HG2 LYS P 50 -14.772 -4.132 7.558 1.00 0.00 H new ATOM 0 HG3 LYS P 50 -15.121 -5.163 6.185 1.00 0.00 H new ATOM 0 HD2 LYS P 50 -14.776 -6.582 8.118 1.00 0.00 H new ATOM 0 HD3 LYS P 50 -13.426 -6.819 7.026 1.00 0.00 H new ATOM 0 HE2 LYS P 50 -12.003 -5.332 8.396 1.00 0.00 H new ATOM 0 HE3 LYS P 50 -13.355 -4.953 9.444 1.00 0.00 H new ATOM 0 HZ1 LYS P 50 -11.940 -6.643 10.417 1.00 0.00 H new ATOM 0 HZ2 LYS P 50 -13.475 -7.291 10.090 1.00 0.00 H new ATOM 0 HZ3 LYS P 50 -12.164 -7.658 9.074 1.00 0.00 H new ATOM 882 N ASN P 51 -13.626 -1.070 6.542 1.00 0.00 N ATOM 883 CA ASN P 51 -14.154 0.158 7.148 1.00 0.00 C ATOM 884 C ASN P 51 -14.833 1.062 6.106 1.00 0.00 C ATOM 885 O ASN P 51 -15.844 1.689 6.411 1.00 0.00 O ATOM 886 CB ASN P 51 -13.028 0.900 7.893 1.00 0.00 C ATOM 887 CG ASN P 51 -12.813 0.359 9.295 1.00 0.00 C ATOM 888 OD1 ASN P 51 -13.397 0.828 10.261 1.00 0.00 O ATOM 889 ND2 ASN P 51 -11.989 -0.647 9.451 1.00 0.00 N ATOM 0 H ASN P 51 -12.616 -1.173 6.641 1.00 0.00 H new ATOM 0 HA ASN P 51 -14.924 -0.118 7.868 1.00 0.00 H new ATOM 0 HB2 ASN P 51 -12.101 0.813 7.326 1.00 0.00 H new ATOM 0 HB3 ASN P 51 -13.270 1.961 7.948 1.00 0.00 H new ATOM 0 HD21 ASN P 51 -11.834 -1.040 10.379 1.00 0.00 H new ATOM 0 HD22 ASN P 51 -11.502 -1.037 8.644 1.00 0.00 H new