USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 GLN : amide:sc= -3.64! K(o=-3.6!,f=0.16) USER MOD Set 1.2: A 31 TYR OH : rot 130:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.0223 K(o=0.022,f=-0.92) USER MOD Single : A 29 CYS SG : rot 97:sc= 0.0375 USER MOD Single : A 32 GLN : amide:sc= -0.0257 K(o=-0.026,f=-0.73) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.375 -4.282 6.559 1.00 0.00 N ATOM 106 CA ARG A 6 12.200 -4.880 5.943 1.00 0.00 C ATOM 107 C ARG A 6 10.957 -4.654 6.805 1.00 0.00 C ATOM 108 O ARG A 6 9.838 -4.778 6.323 1.00 0.00 O ATOM 109 CB ARG A 6 12.426 -6.380 5.724 1.00 0.00 C ATOM 110 CG ARG A 6 11.215 -7.115 5.172 1.00 0.00 C ATOM 111 CD ARG A 6 11.485 -8.600 5.007 1.00 0.00 C ATOM 112 NE ARG A 6 10.271 -9.333 4.663 1.00 0.00 N ATOM 113 CZ ARG A 6 10.114 -10.045 3.551 1.00 0.00 C ATOM 114 NH1 ARG A 6 11.088 -10.119 2.651 1.00 0.00 N ATOM 115 NH2 ARG A 6 8.969 -10.677 3.344 1.00 0.00 N ATOM 0 HA ARG A 6 12.037 -4.400 4.978 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.263 -6.514 5.039 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.714 -6.836 6.672 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.367 -6.972 5.841 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.937 -6.687 4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.234 -8.750 4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.902 -8.999 5.932 1.00 0.00 H new ATOM 0 HE ARG A 6 9.491 -9.297 5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.967 -9.627 2.809 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.957 -10.668 1.801 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.220 -10.614 4.034 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.836 -11.226 2.495 1.00 0.00 H new ATOM 129 N ASP A 7 11.167 -4.304 8.073 1.00 0.00 N ATOM 130 CA ASP A 7 10.058 -4.058 9.004 1.00 0.00 C ATOM 131 C ASP A 7 9.057 -3.090 8.412 1.00 0.00 C ATOM 132 O ASP A 7 7.887 -3.412 8.212 1.00 0.00 O ATOM 133 CB ASP A 7 10.570 -3.463 10.315 1.00 0.00 C ATOM 134 CG ASP A 7 9.442 -3.026 11.230 1.00 0.00 C ATOM 135 OD1 ASP A 7 8.535 -3.835 11.498 1.00 0.00 O ATOM 136 OD2 ASP A 7 9.454 -1.865 11.691 1.00 0.00 O ATOM 0 H ASP A 7 12.093 -4.183 8.483 1.00 0.00 H new ATOM 0 HA ASP A 7 9.580 -5.020 9.191 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.187 -4.200 10.829 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.210 -2.608 10.098 1.00 0.00 H new ATOM 141 N ARG A 8 9.548 -1.904 8.113 1.00 0.00 N ATOM 142 CA ARG A 8 8.704 -0.825 7.649 1.00 0.00 C ATOM 143 C ARG A 8 8.215 -1.088 6.231 1.00 0.00 C ATOM 144 O ARG A 8 7.278 -0.455 5.765 1.00 0.00 O ATOM 145 CB ARG A 8 9.464 0.496 7.727 1.00 0.00 C ATOM 146 CG ARG A 8 10.656 0.586 6.786 1.00 0.00 C ATOM 147 CD ARG A 8 11.153 2.019 6.655 1.00 0.00 C ATOM 148 NE ARG A 8 12.345 2.121 5.809 1.00 0.00 N ATOM 149 CZ ARG A 8 12.327 2.098 4.476 1.00 0.00 C ATOM 150 NH1 ARG A 8 11.186 1.921 3.825 1.00 0.00 N ATOM 151 NH2 ARG A 8 13.454 2.254 3.793 1.00 0.00 N ATOM 0 H ARG A 8 10.537 -1.663 8.185 1.00 0.00 H new ATOM 0 HA ARG A 8 7.827 -0.764 8.294 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.776 1.312 7.503 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.811 0.643 8.750 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.462 -0.048 7.156 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.376 0.205 5.804 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.360 2.639 6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.379 2.415 7.645 1.00 0.00 H new ATOM 0 HE ARG A 8 13.249 2.216 6.271 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.316 1.802 4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.178 1.904 2.805 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.335 2.392 4.288 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.439 2.236 2.773 1.00 0.00 H new ATOM 165 N LEU A 9 8.844 -2.040 5.561 1.00 0.00 N ATOM 166 CA LEU A 9 8.487 -2.384 4.193 1.00 0.00 C ATOM 167 C LEU A 9 7.418 -3.466 4.150 1.00 0.00 C ATOM 168 O LEU A 9 6.413 -3.327 3.457 1.00 0.00 O ATOM 169 CB LEU A 9 9.728 -2.835 3.428 1.00 0.00 C ATOM 170 CG LEU A 9 10.673 -1.703 3.038 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.930 -2.254 2.388 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.962 -0.748 2.098 1.00 0.00 C ATOM 0 H LEU A 9 9.610 -2.592 5.946 1.00 0.00 H new ATOM 0 HA LEU A 9 8.075 -1.493 3.718 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.274 -3.554 4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.413 -3.357 2.524 1.00 0.00 H new ATOM 0 HG LEU A 9 10.969 -1.163 3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.591 -1.430 2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.442 -2.915 3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.661 -2.813 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.639 0.060 1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.650 -1.284 1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.086 -0.333 2.596 1.00 0.00 H new ATOM 184 N GLU A 10 7.628 -4.534 4.898 1.00 0.00 N ATOM 185 CA GLU A 10 6.673 -5.630 4.948 1.00 0.00 C ATOM 186 C GLU A 10 5.382 -5.158 5.608 1.00 0.00 C ATOM 187 O GLU A 10 4.290 -5.635 5.296 1.00 0.00 O ATOM 188 CB GLU A 10 7.261 -6.811 5.718 1.00 0.00 C ATOM 189 CG GLU A 10 6.409 -8.067 5.664 1.00 0.00 C ATOM 190 CD GLU A 10 7.022 -9.216 6.430 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.902 -9.904 5.874 1.00 0.00 O ATOM 192 OE2 GLU A 10 6.633 -9.436 7.596 1.00 0.00 O ATOM 0 H GLU A 10 8.454 -4.667 5.482 1.00 0.00 H new ATOM 0 HA GLU A 10 6.454 -5.957 3.931 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.249 -7.037 5.318 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.397 -6.521 6.760 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.421 -7.850 6.070 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.268 -8.362 4.624 1.00 0.00 H new ATOM 199 N ARG A 11 5.511 -4.194 6.507 1.00 0.00 N ATOM 200 CA ARG A 11 4.355 -3.627 7.167 1.00 0.00 C ATOM 201 C ARG A 11 3.745 -2.531 6.308 1.00 0.00 C ATOM 202 O ARG A 11 2.546 -2.284 6.383 1.00 0.00 O ATOM 203 CB ARG A 11 4.696 -3.115 8.569 1.00 0.00 C ATOM 204 CG ARG A 11 4.908 -4.247 9.564 1.00 0.00 C ATOM 205 CD ARG A 11 4.703 -3.796 10.998 1.00 0.00 C ATOM 206 NE ARG A 11 5.900 -3.203 11.589 1.00 0.00 N ATOM 207 CZ ARG A 11 5.874 -2.342 12.604 1.00 0.00 C ATOM 208 NH1 ARG A 11 4.716 -1.868 13.049 1.00 0.00 N ATOM 209 NH2 ARG A 11 7.010 -1.943 13.160 1.00 0.00 N ATOM 0 H ARG A 11 6.404 -3.792 6.793 1.00 0.00 H new ATOM 0 HA ARG A 11 3.615 -4.418 7.293 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.597 -2.504 8.520 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.892 -2.470 8.923 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.218 -5.060 9.339 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.917 -4.644 9.451 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.891 -3.070 11.032 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.393 -4.650 11.600 1.00 0.00 H new ATOM 0 HE ARG A 11 6.807 -3.463 11.202 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.843 -2.164 12.613 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.700 -1.208 13.827 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.901 -2.296 12.810 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.993 -1.283 13.938 1.00 0.00 H new ATOM 223 N ALA A 12 4.568 -1.887 5.481 1.00 0.00 N ATOM 224 CA ALA A 12 4.059 -0.991 4.447 1.00 0.00 C ATOM 225 C ALA A 12 3.252 -1.781 3.436 1.00 0.00 C ATOM 226 O ALA A 12 2.282 -1.287 2.878 1.00 0.00 O ATOM 227 CB ALA A 12 5.189 -0.261 3.738 1.00 0.00 C ATOM 0 H ALA A 12 5.584 -1.969 5.507 1.00 0.00 H new ATOM 0 HA ALA A 12 3.424 -0.248 4.929 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.774 0.397 2.975 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.750 0.330 4.461 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.853 -0.987 3.269 1.00 0.00 H new ATOM 233 N GLN A 13 3.663 -3.021 3.213 1.00 0.00 N ATOM 234 CA GLN A 13 2.965 -3.904 2.291 1.00 0.00 C ATOM 235 C GLN A 13 1.549 -4.166 2.789 1.00 0.00 C ATOM 236 O GLN A 13 0.591 -4.163 2.013 1.00 0.00 O ATOM 237 CB GLN A 13 3.725 -5.223 2.150 1.00 0.00 C ATOM 238 CG GLN A 13 3.148 -6.162 1.107 1.00 0.00 C ATOM 239 CD GLN A 13 3.846 -7.509 1.093 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.845 -7.702 0.397 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.325 -8.452 1.861 1.00 0.00 N ATOM 0 H GLN A 13 4.479 -3.439 3.660 1.00 0.00 H new ATOM 0 HA GLN A 13 2.912 -3.423 1.314 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.762 -5.007 1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.733 -5.730 3.115 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.086 -6.308 1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.231 -5.702 0.122 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.497 -8.253 2.423 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.751 -9.378 1.892 1.00 0.00 H new ATOM 250 N SER A 14 1.424 -4.372 4.092 1.00 0.00 N ATOM 251 CA SER A 14 0.134 -4.633 4.701 1.00 0.00 C ATOM 252 C SER A 14 -0.627 -3.330 4.941 1.00 0.00 C ATOM 253 O SER A 14 -1.840 -3.259 4.734 1.00 0.00 O ATOM 254 CB SER A 14 0.322 -5.399 6.012 1.00 0.00 C ATOM 255 OG SER A 14 -0.923 -5.798 6.558 1.00 0.00 O ATOM 0 H SER A 14 2.205 -4.363 4.748 1.00 0.00 H new ATOM 0 HA SER A 14 -0.457 -5.244 4.019 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.943 -6.278 5.837 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.852 -4.772 6.729 1.00 0.00 H new ATOM 0 HG SER A 14 -0.772 -6.286 7.394 1.00 0.00 H new ATOM 261 N GLN A 15 0.090 -2.288 5.357 1.00 0.00 N ATOM 262 CA GLN A 15 -0.536 -1.000 5.631 1.00 0.00 C ATOM 263 C GLN A 15 -0.959 -0.343 4.322 1.00 0.00 C ATOM 264 O GLN A 15 -1.879 0.462 4.298 1.00 0.00 O ATOM 265 CB GLN A 15 0.411 -0.086 6.424 1.00 0.00 C ATOM 266 CG GLN A 15 -0.296 1.054 7.153 1.00 0.00 C ATOM 267 CD GLN A 15 -0.465 2.306 6.309 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.462 3.018 6.427 1.00 0.00 O ATOM 269 NE2 GLN A 15 0.524 2.606 5.483 1.00 0.00 N ATOM 0 H GLN A 15 1.098 -2.311 5.510 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.423 -1.164 6.243 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.955 -0.687 7.152 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.150 0.335 5.742 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.278 0.711 7.480 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.269 1.305 8.051 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.334 1.991 5.413 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.476 3.453 4.916 1.00 0.00 H new ATOM 278 N GLY A 16 -0.283 -0.697 3.237 1.00 0.00 N ATOM 279 CA GLY A 16 -0.687 -0.244 1.922 1.00 0.00 C ATOM 280 C GLY A 16 -2.038 -0.803 1.539 1.00 0.00 C ATOM 281 O GLY A 16 -2.849 -0.121 0.919 1.00 0.00 O ATOM 0 H GLY A 16 0.544 -1.294 3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.724 0.845 1.906 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.057 -0.549 1.186 1.00 0.00 H new ATOM 285 N TYR A 17 -2.282 -2.051 1.925 1.00 0.00 N ATOM 286 CA TYR A 17 -3.583 -2.672 1.727 1.00 0.00 C ATOM 287 C TYR A 17 -4.634 -1.918 2.538 1.00 0.00 C ATOM 288 O TYR A 17 -5.710 -1.588 2.038 1.00 0.00 O ATOM 289 CB TYR A 17 -3.533 -4.144 2.148 1.00 0.00 C ATOM 290 CG TYR A 17 -4.784 -4.923 1.815 1.00 0.00 C ATOM 291 CD1 TYR A 17 -4.980 -5.430 0.537 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.766 -5.148 2.770 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.121 -6.138 0.219 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.911 -5.857 2.460 1.00 0.00 C ATOM 295 CZ TYR A 17 -7.083 -6.350 1.183 1.00 0.00 C ATOM 296 OH TYR A 17 -8.224 -7.049 0.869 1.00 0.00 O ATOM 0 H TYR A 17 -1.593 -2.652 2.378 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.850 -2.627 0.671 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.681 -4.621 1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.359 -4.198 3.223 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.227 -5.268 -0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.633 -4.763 3.770 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.259 -6.524 -0.780 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.667 -6.024 3.213 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.798 -7.110 1.661 1.00 0.00 H new ATOM 306 N LYS A 18 -4.297 -1.632 3.787 1.00 0.00 N ATOM 307 CA LYS A 18 -5.142 -0.818 4.651 1.00 0.00 C ATOM 308 C LYS A 18 -5.333 0.573 4.047 1.00 0.00 C ATOM 309 O LYS A 18 -6.405 1.163 4.143 1.00 0.00 O ATOM 310 CB LYS A 18 -4.508 -0.708 6.041 1.00 0.00 C ATOM 311 CG LYS A 18 -5.217 0.255 6.977 1.00 0.00 C ATOM 312 CD LYS A 18 -4.453 0.412 8.281 1.00 0.00 C ATOM 313 CE LYS A 18 -5.132 1.405 9.210 1.00 0.00 C ATOM 314 NZ LYS A 18 -4.380 1.568 10.482 1.00 0.00 N ATOM 0 H LYS A 18 -3.436 -1.955 4.229 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.119 -1.294 4.742 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.492 -1.697 6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.471 -0.391 5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.321 1.226 6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.224 -0.108 7.183 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.374 -0.556 8.776 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.437 0.746 8.070 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.218 2.370 8.711 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.145 1.067 9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.872 2.252 11.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.320 0.651 10.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.421 1.914 10.276 1.00 0.00 H new ATOM 328 N ALA A 19 -4.294 1.073 3.403 1.00 0.00 N ATOM 329 CA ALA A 19 -4.314 2.401 2.808 1.00 0.00 C ATOM 330 C ALA A 19 -5.211 2.441 1.585 1.00 0.00 C ATOM 331 O ALA A 19 -5.885 3.425 1.343 1.00 0.00 O ATOM 332 CB ALA A 19 -2.908 2.844 2.448 1.00 0.00 C ATOM 0 H ALA A 19 -3.414 0.573 3.277 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.720 3.092 3.546 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.942 3.839 2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.293 2.869 3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.477 2.143 1.733 1.00 0.00 H new ATOM 338 N GLY A 20 -5.224 1.376 0.813 1.00 0.00 N ATOM 339 CA GLY A 20 -6.119 1.313 -0.323 1.00 0.00 C ATOM 340 C GLY A 20 -7.570 1.280 0.105 1.00 0.00 C ATOM 341 O GLY A 20 -8.462 1.752 -0.608 1.00 0.00 O ATOM 0 H GLY A 20 -4.635 0.554 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.950 2.176 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.894 0.425 -0.914 1.00 0.00 H new ATOM 345 N LEU A 21 -7.798 0.713 1.276 1.00 0.00 N ATOM 346 CA LEU A 21 -9.127 0.635 1.861 1.00 0.00 C ATOM 347 C LEU A 21 -9.500 1.954 2.521 1.00 0.00 C ATOM 348 O LEU A 21 -10.546 2.538 2.245 1.00 0.00 O ATOM 349 CB LEU A 21 -9.162 -0.473 2.923 1.00 0.00 C ATOM 350 CG LEU A 21 -9.422 -1.904 2.435 1.00 0.00 C ATOM 351 CD1 LEU A 21 -8.776 -2.176 1.089 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.895 -2.889 3.462 1.00 0.00 C ATOM 0 H LEU A 21 -7.067 0.293 1.850 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.838 0.416 1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.209 -0.464 3.452 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.933 -0.219 3.651 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.498 -2.023 2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.987 -3.201 0.785 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.178 -1.487 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.698 -2.036 1.168 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.079 -3.907 3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.824 -2.738 3.594 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.404 -2.730 4.413 1.00 0.00 H new ATOM 364 N ASN A 22 -8.614 2.409 3.387 1.00 0.00 N ATOM 365 CA ASN A 22 -8.891 3.519 4.286 1.00 0.00 C ATOM 366 C ASN A 22 -8.291 4.818 3.795 1.00 0.00 C ATOM 367 O ASN A 22 -8.923 5.872 3.860 1.00 0.00 O ATOM 368 CB ASN A 22 -8.287 3.200 5.639 1.00 0.00 C ATOM 369 CG ASN A 22 -8.831 4.067 6.758 1.00 0.00 C ATOM 370 OD1 ASN A 22 -8.325 5.160 7.014 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.839 3.571 7.454 1.00 0.00 N ATOM 0 H ASN A 22 -7.677 2.019 3.489 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.972 3.645 4.341 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.476 2.153 5.876 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.206 3.325 5.585 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.227 4.098 8.237 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.229 2.661 7.209 1.00 0.00 H new ATOM 378 N GLY A 23 -7.072 4.737 3.299 1.00 0.00 N ATOM 379 CA GLY A 23 -6.326 5.942 3.011 1.00 0.00 C ATOM 380 C GLY A 23 -6.696 6.490 1.663 1.00 0.00 C ATOM 381 O GLY A 23 -6.509 7.677 1.388 1.00 0.00 O ATOM 0 H GLY A 23 -6.585 3.865 3.091 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.524 6.690 3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.257 5.729 3.041 1.00 0.00 H new ATOM 385 N ARG A 24 -7.249 5.602 0.843 1.00 0.00 N ATOM 386 CA ARG A 24 -7.650 5.906 -0.535 1.00 0.00 C ATOM 387 C ARG A 24 -6.456 6.260 -1.437 1.00 0.00 C ATOM 388 O ARG A 24 -6.215 5.602 -2.446 1.00 0.00 O ATOM 389 CB ARG A 24 -8.674 7.044 -0.546 1.00 0.00 C ATOM 390 CG ARG A 24 -9.132 7.441 -1.939 1.00 0.00 C ATOM 391 CD ARG A 24 -10.032 8.662 -1.904 1.00 0.00 C ATOM 392 NE ARG A 24 -11.251 8.433 -1.125 1.00 0.00 N ATOM 393 CZ ARG A 24 -11.959 9.405 -0.553 1.00 0.00 C ATOM 394 NH1 ARG A 24 -11.531 10.662 -0.614 1.00 0.00 N ATOM 395 NH2 ARG A 24 -13.084 9.124 0.095 1.00 0.00 N ATOM 0 H ARG A 24 -7.436 4.637 1.116 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.100 5.001 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.543 6.745 0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.241 7.915 -0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.263 7.647 -2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.665 6.609 -2.399 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.484 9.502 -1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.302 8.941 -2.923 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.577 7.473 -1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.661 10.881 -1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.073 11.407 -0.176 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.410 8.159 0.156 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.622 9.873 0.531 1.00 0.00 H new ATOM 409 N SER A 25 -5.719 7.292 -1.060 1.00 0.00 N ATOM 410 CA SER A 25 -4.684 7.870 -1.910 1.00 0.00 C ATOM 411 C SER A 25 -3.305 7.293 -1.609 1.00 0.00 C ATOM 412 O SER A 25 -3.132 6.518 -0.668 1.00 0.00 O ATOM 413 CB SER A 25 -4.660 9.382 -1.705 1.00 0.00 C ATOM 414 OG SER A 25 -5.958 9.935 -1.848 1.00 0.00 O ATOM 0 H SER A 25 -5.819 7.755 -0.157 1.00 0.00 H new ATOM 0 HA SER A 25 -4.922 7.625 -2.945 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.270 9.612 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.984 9.840 -2.427 1.00 0.00 H new ATOM 0 HG SER A 25 -5.918 10.904 -1.711 1.00 0.00 H new ATOM 420 N GLN A 26 -2.320 7.703 -2.410 1.00 0.00 N ATOM 421 CA GLN A 26 -0.933 7.284 -2.222 1.00 0.00 C ATOM 422 C GLN A 26 -0.251 8.204 -1.219 1.00 0.00 C ATOM 423 O GLN A 26 0.807 7.890 -0.678 1.00 0.00 O ATOM 424 CB GLN A 26 -0.171 7.337 -3.546 1.00 0.00 C ATOM 425 CG GLN A 26 -0.914 6.712 -4.709 1.00 0.00 C ATOM 426 CD GLN A 26 -0.185 6.895 -6.025 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.528 7.882 -6.223 1.00 0.00 O ATOM 428 NE2 GLN A 26 -0.356 5.952 -6.934 1.00 0.00 N ATOM 0 H GLN A 26 -2.461 8.331 -3.202 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.930 6.259 -1.850 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.049 8.377 -3.786 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.785 6.829 -3.424 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.053 5.648 -4.518 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.907 7.155 -4.782 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.954 5.151 -6.732 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.110 6.025 -7.838 1.00 0.00 H new ATOM 437 N GLU A 27 -0.885 9.352 -0.987 1.00 0.00 N ATOM 438 CA GLU A 27 -0.414 10.349 -0.025 1.00 0.00 C ATOM 439 C GLU A 27 -0.276 9.734 1.371 1.00 0.00 C ATOM 440 O GLU A 27 0.438 10.250 2.235 1.00 0.00 O ATOM 441 CB GLU A 27 -1.415 11.512 0.015 1.00 0.00 C ATOM 442 CG GLU A 27 -0.918 12.745 0.751 1.00 0.00 C ATOM 443 CD GLU A 27 0.178 13.473 0.005 1.00 0.00 C ATOM 444 OE1 GLU A 27 1.358 13.084 0.138 1.00 0.00 O ATOM 445 OE2 GLU A 27 -0.132 14.450 -0.709 1.00 0.00 O ATOM 0 H GLU A 27 -1.746 9.619 -1.464 1.00 0.00 H new ATOM 0 HA GLU A 27 0.567 10.710 -0.336 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.669 11.792 -1.007 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.334 11.168 0.488 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.753 13.426 0.915 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.549 12.451 1.734 1.00 0.00 H new ATOM 452 N ALA A 28 -0.942 8.602 1.562 1.00 0.00 N ATOM 453 CA ALA A 28 -0.990 7.923 2.848 1.00 0.00 C ATOM 454 C ALA A 28 0.250 7.058 3.089 1.00 0.00 C ATOM 455 O ALA A 28 0.225 6.155 3.926 1.00 0.00 O ATOM 456 CB ALA A 28 -2.251 7.075 2.916 1.00 0.00 C ATOM 0 H ALA A 28 -1.466 8.128 0.826 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.006 8.679 3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.294 6.563 3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.126 7.715 2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.238 6.338 2.113 1.00 0.00 H new ATOM 462 N CYS A 29 1.329 7.342 2.364 1.00 0.00 N ATOM 463 CA CYS A 29 2.573 6.589 2.510 1.00 0.00 C ATOM 464 C CYS A 29 3.646 7.420 3.222 1.00 0.00 C ATOM 465 O CYS A 29 4.367 8.193 2.593 1.00 0.00 O ATOM 466 CB CYS A 29 3.091 6.142 1.139 1.00 0.00 C ATOM 467 SG CYS A 29 4.636 5.199 1.196 1.00 0.00 S ATOM 0 H CYS A 29 1.368 8.088 1.669 1.00 0.00 H new ATOM 0 HA CYS A 29 2.358 5.710 3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.326 5.535 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.240 7.023 0.515 1.00 0.00 H new ATOM 0 HG CYS A 29 4.370 3.927 1.150 1.00 0.00 H new ATOM 473 N PRO A 30 3.741 7.294 4.554 1.00 0.00 N ATOM 474 CA PRO A 30 4.761 7.978 5.354 1.00 0.00 C ATOM 475 C PRO A 30 6.025 7.136 5.564 1.00 0.00 C ATOM 476 O PRO A 30 6.589 7.119 6.660 1.00 0.00 O ATOM 477 CB PRO A 30 4.030 8.163 6.680 1.00 0.00 C ATOM 478 CG PRO A 30 3.206 6.925 6.811 1.00 0.00 C ATOM 479 CD PRO A 30 2.817 6.521 5.407 1.00 0.00 C ATOM 0 HA PRO A 30 5.120 8.893 4.883 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.729 8.268 7.510 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.408 9.058 6.672 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.771 6.132 7.301 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.322 7.110 7.421 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.932 5.448 5.252 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.776 6.764 5.194 1.00 0.00 H new ATOM 487 N TYR A 31 6.481 6.452 4.520 1.00 0.00 N ATOM 488 CA TYR A 31 7.622 5.551 4.655 1.00 0.00 C ATOM 489 C TYR A 31 8.844 6.041 3.882 1.00 0.00 C ATOM 490 O TYR A 31 9.698 6.741 4.424 1.00 0.00 O ATOM 491 CB TYR A 31 7.254 4.140 4.191 1.00 0.00 C ATOM 492 CG TYR A 31 6.174 3.482 5.018 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.481 2.834 6.209 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.849 3.504 4.607 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.498 2.226 6.965 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.860 2.899 5.358 1.00 0.00 C ATOM 497 CZ TYR A 31 4.189 2.263 6.536 1.00 0.00 C ATOM 498 OH TYR A 31 3.209 1.655 7.285 1.00 0.00 O ATOM 0 H TYR A 31 6.085 6.502 3.582 1.00 0.00 H new ATOM 0 HA TYR A 31 7.882 5.532 5.713 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.926 4.184 3.153 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.147 3.516 4.216 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.506 2.806 6.549 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.587 4.002 3.685 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.754 1.725 7.887 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.833 2.924 5.024 1.00 0.00 H new ATOM 0 HH TYR A 31 2.468 2.281 7.424 1.00 0.00 H new ATOM 508 N GLN A 32 8.906 5.687 2.608 1.00 0.00 N ATOM 509 CA GLN A 32 10.097 5.903 1.791 1.00 0.00 C ATOM 510 C GLN A 32 9.654 6.049 0.334 1.00 0.00 C ATOM 511 O GLN A 32 8.451 6.027 0.056 1.00 0.00 O ATOM 512 CB GLN A 32 11.043 4.699 1.969 1.00 0.00 C ATOM 513 CG GLN A 32 12.466 4.886 1.451 1.00 0.00 C ATOM 514 CD GLN A 32 13.271 5.889 2.253 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.071 6.048 3.458 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.193 6.562 1.593 1.00 0.00 N ATOM 0 H GLN A 32 8.135 5.242 2.109 1.00 0.00 H new ATOM 0 HA GLN A 32 10.629 6.806 2.091 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.093 4.455 3.030 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.604 3.839 1.464 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.979 3.925 1.465 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.427 5.211 0.411 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.326 6.400 0.595 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.773 7.245 2.081 1.00 0.00 H new ATOM 525 N GLN A 33 10.585 6.217 -0.593 1.00 0.00 N ATOM 526 CA GLN A 33 10.227 6.265 -1.999 1.00 0.00 C ATOM 527 C GLN A 33 10.470 4.938 -2.705 1.00 0.00 C ATOM 528 O GLN A 33 9.532 4.189 -2.952 1.00 0.00 O ATOM 529 CB GLN A 33 10.991 7.377 -2.703 1.00 0.00 C ATOM 530 CG GLN A 33 10.499 7.661 -4.113 1.00 0.00 C ATOM 531 CD GLN A 33 11.376 8.652 -4.855 1.00 0.00 C ATOM 532 OE1 GLN A 33 12.589 8.708 -4.649 1.00 0.00 O ATOM 533 NE2 GLN A 33 10.768 9.446 -5.719 1.00 0.00 N ATOM 0 H GLN A 33 11.581 6.321 -0.399 1.00 0.00 H new ATOM 0 HA GLN A 33 9.158 6.470 -2.049 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.915 8.289 -2.111 1.00 0.00 H new ATOM 0 HB3 GLN A 33 12.047 7.111 -2.743 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.460 6.727 -4.674 1.00 0.00 H new ATOM 0 HG3 GLN A 33 9.481 8.048 -4.066 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.761 9.369 -5.862 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.306 10.136 -6.243 1.00 0.00 H new ATOM 542 N VAL A 34 11.729 4.640 -3.002 1.00 0.00 N ATOM 543 CA VAL A 34 12.076 3.501 -3.853 1.00 0.00 C ATOM 544 C VAL A 34 11.525 2.188 -3.304 1.00 0.00 C ATOM 545 O VAL A 34 10.670 1.530 -3.925 1.00 0.00 O ATOM 546 CB VAL A 34 13.606 3.375 -4.006 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.966 2.184 -4.882 1.00 0.00 C ATOM 548 CG2 VAL A 34 14.190 4.657 -4.574 1.00 0.00 C ATOM 0 H VAL A 34 12.532 5.172 -2.666 1.00 0.00 H new ATOM 0 HA VAL A 34 11.621 3.690 -4.825 1.00 0.00 H new ATOM 0 HB VAL A 34 14.036 3.209 -3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 34 15.050 2.115 -4.975 1.00 0.00 H new ATOM 0 HG12 VAL A 34 13.582 1.270 -4.429 1.00 0.00 H new ATOM 0 HG13 VAL A 34 13.524 2.312 -5.870 1.00 0.00 H new ATOM 0 HG21 VAL A 34 15.270 4.551 -4.675 1.00 0.00 H new ATOM 0 HG22 VAL A 34 13.751 4.855 -5.552 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.968 5.487 -3.903 1.00 0.00 H new ATOM 558 N ASP A 35 11.981 1.832 -2.119 1.00 0.00 N ATOM 559 CA ASP A 35 11.640 0.538 -1.545 1.00 0.00 C ATOM 560 C ASP A 35 10.186 0.508 -1.190 1.00 0.00 C ATOM 561 O ASP A 35 9.513 -0.517 -1.316 1.00 0.00 O ATOM 562 CB ASP A 35 12.467 0.217 -0.299 1.00 0.00 C ATOM 563 CG ASP A 35 12.581 1.370 0.681 1.00 0.00 C ATOM 564 OD1 ASP A 35 11.559 1.773 1.258 1.00 0.00 O ATOM 565 OD2 ASP A 35 13.709 1.864 0.893 1.00 0.00 O ATOM 0 H ASP A 35 12.584 2.413 -1.536 1.00 0.00 H new ATOM 0 HA ASP A 35 11.865 -0.217 -2.298 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.020 -0.637 0.211 1.00 0.00 H new ATOM 0 HB3 ASP A 35 13.468 -0.084 -0.608 1.00 0.00 H new ATOM 570 N ALA A 36 9.698 1.654 -0.773 1.00 0.00 N ATOM 571 CA ALA A 36 8.349 1.752 -0.319 1.00 0.00 C ATOM 572 C ALA A 36 7.387 1.602 -1.486 1.00 0.00 C ATOM 573 O ALA A 36 6.308 1.055 -1.331 1.00 0.00 O ATOM 574 CB ALA A 36 8.123 3.054 0.426 1.00 0.00 C ATOM 0 H ALA A 36 10.224 2.527 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 36 8.157 0.939 0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.087 3.106 0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.787 3.100 1.289 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.332 3.894 -0.237 1.00 0.00 H new ATOM 580 N ARG A 37 7.785 2.073 -2.662 1.00 0.00 N ATOM 581 CA ARG A 37 6.998 1.842 -3.865 1.00 0.00 C ATOM 582 C ARG A 37 6.830 0.347 -4.092 1.00 0.00 C ATOM 583 O ARG A 37 5.719 -0.136 -4.302 1.00 0.00 O ATOM 584 CB ARG A 37 7.648 2.460 -5.109 1.00 0.00 C ATOM 585 CG ARG A 37 7.528 3.970 -5.204 1.00 0.00 C ATOM 586 CD ARG A 37 7.939 4.454 -6.588 1.00 0.00 C ATOM 587 NE ARG A 37 7.839 5.909 -6.730 1.00 0.00 N ATOM 588 CZ ARG A 37 6.703 6.566 -6.974 1.00 0.00 C ATOM 589 NH1 ARG A 37 5.555 5.910 -7.085 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.718 7.883 -7.120 1.00 0.00 N ATOM 0 H ARG A 37 8.639 2.612 -2.807 1.00 0.00 H new ATOM 0 HA ARG A 37 6.030 2.319 -3.713 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.704 2.192 -5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.196 2.017 -5.996 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.501 4.272 -4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.157 4.439 -4.447 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.964 4.143 -6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.309 3.976 -7.338 1.00 0.00 H new ATOM 0 HE ARG A 37 8.695 6.456 -6.636 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.536 4.895 -6.984 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.692 6.421 -7.272 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.597 8.394 -7.046 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.850 8.385 -7.306 1.00 0.00 H new ATOM 604 N SER A 38 7.941 -0.378 -4.000 1.00 0.00 N ATOM 605 CA SER A 38 7.960 -1.797 -4.314 1.00 0.00 C ATOM 606 C SER A 38 7.093 -2.590 -3.342 1.00 0.00 C ATOM 607 O SER A 38 6.516 -3.613 -3.712 1.00 0.00 O ATOM 608 CB SER A 38 9.402 -2.320 -4.285 1.00 0.00 C ATOM 609 OG SER A 38 9.469 -3.688 -4.660 1.00 0.00 O ATOM 0 H SER A 38 8.843 -0.001 -3.709 1.00 0.00 H new ATOM 0 HA SER A 38 7.549 -1.929 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.019 -1.726 -4.960 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.815 -2.196 -3.284 1.00 0.00 H new ATOM 0 HG SER A 38 10.401 -3.989 -4.633 1.00 0.00 H new ATOM 615 N TYR A 39 7.002 -2.125 -2.103 1.00 0.00 N ATOM 616 CA TYR A 39 6.242 -2.841 -1.091 1.00 0.00 C ATOM 617 C TYR A 39 4.859 -2.234 -0.855 1.00 0.00 C ATOM 618 O TYR A 39 3.843 -2.920 -0.978 1.00 0.00 O ATOM 619 CB TYR A 39 7.022 -2.910 0.223 1.00 0.00 C ATOM 620 CG TYR A 39 8.089 -3.983 0.237 1.00 0.00 C ATOM 621 CD1 TYR A 39 9.376 -3.724 -0.217 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.803 -5.260 0.704 1.00 0.00 C ATOM 623 CE1 TYR A 39 10.348 -4.708 -0.204 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.768 -6.249 0.720 1.00 0.00 C ATOM 625 CZ TYR A 39 10.040 -5.969 0.264 1.00 0.00 C ATOM 626 OH TYR A 39 11.004 -6.953 0.276 1.00 0.00 O ATOM 0 H TYR A 39 7.441 -1.264 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 39 6.089 -3.851 -1.471 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.488 -1.943 0.411 1.00 0.00 H new ATOM 0 HB3 TYR A 39 6.325 -3.092 1.041 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.621 -2.739 -0.586 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.809 -5.484 1.061 1.00 0.00 H new ATOM 0 HE1 TYR A 39 11.344 -4.490 -0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.528 -7.236 1.087 1.00 0.00 H new ATOM 0 HH TYR A 39 10.622 -7.780 0.637 1.00 0.00 H new ATOM 636 N TRP A 40 4.827 -0.949 -0.538 1.00 0.00 N ATOM 637 CA TRP A 40 3.594 -0.271 -0.151 1.00 0.00 C ATOM 638 C TRP A 40 2.612 -0.203 -1.316 1.00 0.00 C ATOM 639 O TRP A 40 1.417 -0.447 -1.144 1.00 0.00 O ATOM 640 CB TRP A 40 3.913 1.138 0.355 1.00 0.00 C ATOM 641 CG TRP A 40 2.762 1.841 1.007 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.372 1.729 2.306 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.865 2.778 0.399 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.286 2.532 2.546 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.958 3.187 1.392 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.740 3.312 -0.888 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.057 4.101 1.143 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.728 4.221 -1.134 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.158 4.608 -0.121 1.00 0.00 C ATOM 0 H TRP A 40 5.650 -0.346 -0.541 1.00 0.00 H new ATOM 0 HA TRP A 40 3.125 -0.844 0.649 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.735 1.077 1.068 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.262 1.741 -0.483 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.849 1.099 3.042 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.802 2.625 3.439 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.421 3.020 -1.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.743 4.401 1.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.619 4.640 -2.124 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.937 5.322 -0.344 1.00 0.00 H new ATOM 660 N LEU A 41 3.114 0.099 -2.514 1.00 0.00 N ATOM 661 CA LEU A 41 2.240 0.241 -3.674 1.00 0.00 C ATOM 662 C LEU A 41 1.709 -1.108 -4.122 1.00 0.00 C ATOM 663 O LEU A 41 0.673 -1.189 -4.781 1.00 0.00 O ATOM 664 CB LEU A 41 2.962 0.933 -4.828 1.00 0.00 C ATOM 665 CG LEU A 41 3.030 2.454 -4.721 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.804 3.040 -5.893 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.625 3.028 -4.664 1.00 0.00 C ATOM 0 H LEU A 41 4.105 0.248 -2.703 1.00 0.00 H new ATOM 0 HA LEU A 41 1.397 0.864 -3.375 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.977 0.542 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.462 0.670 -5.760 1.00 0.00 H new ATOM 0 HG LEU A 41 3.556 2.721 -3.805 1.00 0.00 H new ATOM 0 HD11 LEU A 41 3.841 4.125 -5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.818 2.641 -5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.308 2.774 -6.826 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.678 4.114 -4.588 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.083 2.754 -5.569 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.104 2.628 -3.794 1.00 0.00 H new ATOM 679 N GLY A 42 2.415 -2.164 -3.758 1.00 0.00 N ATOM 680 CA GLY A 42 1.964 -3.493 -4.096 1.00 0.00 C ATOM 681 C GLY A 42 0.693 -3.845 -3.358 1.00 0.00 C ATOM 682 O GLY A 42 -0.276 -4.316 -3.954 1.00 0.00 O ATOM 0 H GLY A 42 3.290 -2.125 -3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.794 -3.559 -5.171 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.742 -4.217 -3.851 1.00 0.00 H new ATOM 686 N GLY A 43 0.688 -3.588 -2.058 1.00 0.00 N ATOM 687 CA GLY A 43 -0.504 -3.809 -1.267 1.00 0.00 C ATOM 688 C GLY A 43 -1.577 -2.786 -1.569 1.00 0.00 C ATOM 689 O GLY A 43 -2.770 -3.092 -1.528 1.00 0.00 O ATOM 0 H GLY A 43 1.489 -3.230 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.890 -4.809 -1.463 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.250 -3.767 -0.208 1.00 0.00 H new ATOM 693 N TRP A 44 -1.147 -1.569 -1.880 1.00 0.00 N ATOM 694 CA TRP A 44 -2.063 -0.488 -2.207 1.00 0.00 C ATOM 695 C TRP A 44 -2.845 -0.813 -3.473 1.00 0.00 C ATOM 696 O TRP A 44 -4.070 -0.733 -3.485 1.00 0.00 O ATOM 697 CB TRP A 44 -1.301 0.829 -2.372 1.00 0.00 C ATOM 698 CG TRP A 44 -2.195 2.019 -2.564 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.844 2.716 -1.588 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.536 2.651 -3.804 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.569 3.742 -2.144 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.395 3.724 -3.503 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.199 2.413 -5.138 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -3.919 4.560 -4.485 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -2.718 3.242 -6.115 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.570 4.304 -5.784 1.00 0.00 C ATOM 0 H TRP A 44 -0.162 -1.307 -1.912 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.770 -0.377 -1.385 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.678 0.991 -1.493 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.630 0.747 -3.227 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.795 2.494 -0.532 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.144 4.409 -1.629 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.544 1.596 -5.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.576 5.379 -4.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.463 3.068 -7.150 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.960 4.934 -6.570 1.00 0.00 H new ATOM 717 N ARG A 45 -2.137 -1.197 -4.534 1.00 0.00 N ATOM 718 CA ARG A 45 -2.787 -1.534 -5.794 1.00 0.00 C ATOM 719 C ARG A 45 -3.681 -2.754 -5.638 1.00 0.00 C ATOM 720 O ARG A 45 -4.747 -2.824 -6.245 1.00 0.00 O ATOM 721 CB ARG A 45 -1.764 -1.782 -6.900 1.00 0.00 C ATOM 722 CG ARG A 45 -1.068 -0.522 -7.386 1.00 0.00 C ATOM 723 CD ARG A 45 -0.226 -0.807 -8.620 1.00 0.00 C ATOM 724 NE ARG A 45 0.839 -1.774 -8.350 1.00 0.00 N ATOM 725 CZ ARG A 45 1.013 -2.906 -9.035 1.00 0.00 C ATOM 726 NH1 ARG A 45 0.161 -3.252 -9.996 1.00 0.00 N ATOM 727 NH2 ARG A 45 2.035 -3.702 -8.742 1.00 0.00 N ATOM 0 H ARG A 45 -1.121 -1.281 -4.544 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.402 -0.680 -6.077 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.013 -2.483 -6.537 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.263 -2.258 -7.744 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.810 0.242 -7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.435 -0.123 -6.593 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.867 -1.187 -9.415 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.213 0.123 -8.981 1.00 0.00 H new ATOM 0 HE ARG A 45 1.489 -1.570 -7.591 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.633 -2.650 -10.214 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.302 -4.119 -10.514 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.683 -3.447 -7.996 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.172 -4.568 -9.263 1.00 0.00 H new ATOM 741 N ASP A 46 -3.240 -3.713 -4.826 1.00 0.00 N ATOM 742 CA ASP A 46 -4.042 -4.899 -4.542 1.00 0.00 C ATOM 743 C ASP A 46 -5.375 -4.486 -3.940 1.00 0.00 C ATOM 744 O ASP A 46 -6.432 -4.755 -4.502 1.00 0.00 O ATOM 745 CB ASP A 46 -3.301 -5.833 -3.576 1.00 0.00 C ATOM 746 CG ASP A 46 -4.084 -7.094 -3.254 1.00 0.00 C ATOM 747 OD1 ASP A 46 -4.631 -7.716 -4.186 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.113 -7.499 -2.069 1.00 0.00 O ATOM 0 H ASP A 46 -2.335 -3.691 -4.355 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.216 -5.433 -5.476 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.341 -6.109 -4.011 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.090 -5.297 -2.651 1.00 0.00 H new ATOM 753 N ALA A 47 -5.302 -3.784 -2.820 1.00 0.00 N ATOM 754 CA ALA A 47 -6.488 -3.327 -2.113 1.00 0.00 C ATOM 755 C ALA A 47 -7.346 -2.415 -2.979 1.00 0.00 C ATOM 756 O ALA A 47 -8.565 -2.594 -3.081 1.00 0.00 O ATOM 757 CB ALA A 47 -6.074 -2.590 -0.855 1.00 0.00 C ATOM 0 H ALA A 47 -4.423 -3.516 -2.377 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.084 -4.203 -1.858 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.963 -2.247 -0.325 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.504 -3.260 -0.212 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.458 -1.732 -1.122 1.00 0.00 H new