USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 375 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 26 ASN : amide:sc= 0.912 K(o=2.1,f=-4.2) USER MOD Set 1.2: A 60 LYS NZ :NH3+ 179:sc= 1.18 (180deg=0) USER MOD Set 2.1: A 53 LYS NZ :NH3+ 174:sc= 0.69 (180deg=0) USER MOD Set 2.2: A 57 THR OG1 : rot 70:sc= 1.41 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 21 SER OG : rot 180:sc= 1.05 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= 0.38 K(o=0.38,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 141 N GLN A 13 6.601 -10.124 -7.757 1.00 0.00 N ATOM 142 CA GLN A 13 5.225 -10.194 -7.254 1.00 0.00 C ATOM 143 C GLN A 13 5.135 -10.985 -5.934 1.00 0.00 C ATOM 144 O GLN A 13 4.276 -10.681 -5.104 1.00 0.00 O ATOM 145 CB GLN A 13 4.295 -10.763 -8.336 1.00 0.00 C ATOM 146 CG GLN A 13 4.612 -12.217 -8.742 1.00 0.00 C ATOM 147 CD GLN A 13 3.704 -12.772 -9.844 1.00 0.00 C ATOM 148 OE1 GLN A 13 2.795 -12.123 -10.359 1.00 0.00 O ATOM 149 NE2 GLN A 13 3.908 -14.012 -10.246 1.00 0.00 N ATOM 0 HA GLN A 13 4.893 -9.182 -7.023 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.267 -10.714 -7.978 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.355 -10.129 -9.221 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.648 -12.271 -9.078 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.529 -12.855 -7.862 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.657 -14.566 -9.831 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.317 -14.417 -10.972 1.00 0.00 H new ATOM 158 N ALA A 14 6.042 -11.947 -5.707 1.00 0.00 N ATOM 159 CA ALA A 14 6.114 -12.741 -4.480 1.00 0.00 C ATOM 160 C ALA A 14 6.792 -11.994 -3.309 1.00 0.00 C ATOM 161 O ALA A 14 6.406 -12.184 -2.152 1.00 0.00 O ATOM 162 CB ALA A 14 6.828 -14.059 -4.801 1.00 0.00 C ATOM 0 H ALA A 14 6.759 -12.197 -6.388 1.00 0.00 H new ATOM 0 HA ALA A 14 5.099 -12.938 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.893 -14.667 -3.899 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.268 -14.600 -5.564 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.832 -13.849 -5.169 1.00 0.00 H new ATOM 168 N ASP A 15 7.753 -11.106 -3.598 1.00 0.00 N ATOM 169 CA ASP A 15 8.337 -10.198 -2.594 1.00 0.00 C ATOM 170 C ASP A 15 7.311 -9.175 -2.100 1.00 0.00 C ATOM 171 O ASP A 15 7.209 -8.899 -0.904 1.00 0.00 O ATOM 172 CB ASP A 15 9.577 -9.468 -3.133 1.00 0.00 C ATOM 173 CG ASP A 15 10.663 -10.369 -3.751 1.00 0.00 C ATOM 174 OD1 ASP A 15 10.870 -11.512 -3.280 1.00 0.00 O ATOM 175 OD2 ASP A 15 11.336 -9.909 -4.705 1.00 0.00 O ATOM 0 H ASP A 15 8.149 -10.995 -4.532 1.00 0.00 H new ATOM 0 HA ASP A 15 8.644 -10.822 -1.755 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.255 -8.749 -3.886 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.023 -8.898 -2.318 1.00 0.00 H new ATOM 180 N LEU A 16 6.509 -8.673 -3.041 1.00 0.00 N ATOM 181 CA LEU A 16 5.383 -7.784 -2.764 1.00 0.00 C ATOM 182 C LEU A 16 4.288 -8.506 -1.967 1.00 0.00 C ATOM 183 O LEU A 16 3.861 -7.996 -0.937 1.00 0.00 O ATOM 184 CB LEU A 16 4.840 -7.195 -4.080 1.00 0.00 C ATOM 185 CG LEU A 16 5.800 -6.201 -4.752 1.00 0.00 C ATOM 186 CD1 LEU A 16 5.446 -6.012 -6.224 1.00 0.00 C ATOM 187 CD2 LEU A 16 5.734 -4.835 -4.074 1.00 0.00 C ATOM 0 H LEU A 16 6.627 -8.877 -4.033 1.00 0.00 H new ATOM 0 HA LEU A 16 5.733 -6.959 -2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.630 -8.009 -4.773 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.893 -6.694 -3.880 1.00 0.00 H new ATOM 0 HG LEU A 16 6.804 -6.616 -4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.140 -5.304 -6.677 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.515 -6.969 -6.741 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.429 -5.628 -6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.423 -4.150 -4.568 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.719 -4.443 -4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.013 -4.936 -3.025 1.00 0.00 H new ATOM 199 N ASP A 17 3.873 -9.706 -2.375 1.00 0.00 N ATOM 200 CA ASP A 17 2.827 -10.480 -1.690 1.00 0.00 C ATOM 201 C ASP A 17 3.163 -10.769 -0.214 1.00 0.00 C ATOM 202 O ASP A 17 2.294 -10.664 0.657 1.00 0.00 O ATOM 203 CB ASP A 17 2.623 -11.793 -2.453 1.00 0.00 C ATOM 204 CG ASP A 17 1.487 -12.640 -1.866 1.00 0.00 C ATOM 205 OD1 ASP A 17 0.313 -12.215 -1.977 1.00 0.00 O ATOM 206 OD2 ASP A 17 1.755 -13.732 -1.313 1.00 0.00 O ATOM 0 H ASP A 17 4.254 -10.175 -3.197 1.00 0.00 H new ATOM 0 HA ASP A 17 1.913 -9.886 -1.683 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.406 -11.573 -3.498 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.549 -12.368 -2.434 1.00 0.00 H new ATOM 211 N ALA A 18 4.433 -11.060 0.087 1.00 0.00 N ATOM 212 CA ALA A 18 4.916 -11.296 1.448 1.00 0.00 C ATOM 213 C ALA A 18 4.883 -10.010 2.301 1.00 0.00 C ATOM 214 O ALA A 18 4.401 -10.018 3.435 1.00 0.00 O ATOM 215 CB ALA A 18 6.329 -11.882 1.367 1.00 0.00 C ATOM 0 H ALA A 18 5.164 -11.139 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 18 4.255 -12.005 1.946 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.705 -12.065 2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.302 -12.821 0.814 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.986 -11.178 0.856 1.00 0.00 H new ATOM 221 N LEU A 19 5.337 -8.887 1.736 1.00 0.00 N ATOM 222 CA LEU A 19 5.374 -7.571 2.371 1.00 0.00 C ATOM 223 C LEU A 19 3.958 -6.982 2.580 1.00 0.00 C ATOM 224 O LEU A 19 3.693 -6.367 3.614 1.00 0.00 O ATOM 225 CB LEU A 19 6.309 -6.700 1.506 1.00 0.00 C ATOM 226 CG LEU A 19 6.453 -5.224 1.928 1.00 0.00 C ATOM 227 CD1 LEU A 19 7.918 -4.781 1.842 1.00 0.00 C ATOM 228 CD2 LEU A 19 5.647 -4.314 1.002 1.00 0.00 C ATOM 0 H LEU A 19 5.703 -8.872 0.784 1.00 0.00 H new ATOM 0 HA LEU A 19 5.768 -7.624 3.386 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.300 -7.155 1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.948 -6.728 0.478 1.00 0.00 H new ATOM 0 HG LEU A 19 6.087 -5.144 2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.001 -3.737 2.143 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.524 -5.399 2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.272 -4.892 0.817 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.763 -3.278 1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.008 -4.424 -0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.594 -4.591 1.046 1.00 0.00 H new ATOM 240 N LEU A 20 3.029 -7.240 1.657 1.00 0.00 N ATOM 241 CA LEU A 20 1.618 -6.839 1.722 1.00 0.00 C ATOM 242 C LEU A 20 0.835 -7.629 2.782 1.00 0.00 C ATOM 243 O LEU A 20 0.095 -7.024 3.559 1.00 0.00 O ATOM 244 CB LEU A 20 1.000 -6.982 0.327 1.00 0.00 C ATOM 245 CG LEU A 20 1.515 -5.936 -0.689 1.00 0.00 C ATOM 246 CD1 LEU A 20 1.230 -6.367 -2.128 1.00 0.00 C ATOM 247 CD2 LEU A 20 0.862 -4.570 -0.482 1.00 0.00 C ATOM 0 H LEU A 20 3.247 -7.757 0.805 1.00 0.00 H new ATOM 0 HA LEU A 20 1.561 -5.797 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.211 -7.981 -0.054 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.083 -6.895 0.408 1.00 0.00 H new ATOM 0 HG LEU A 20 2.589 -5.863 -0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.605 -5.609 -2.816 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.726 -7.316 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.155 -6.483 -2.267 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.252 -3.865 -1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.217 -4.661 -0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.085 -4.209 0.522 1.00 0.00 H new ATOM 259 N SER A 21 1.046 -8.944 2.910 1.00 0.00 N ATOM 260 CA SER A 21 0.495 -9.715 4.041 1.00 0.00 C ATOM 261 C SER A 21 1.016 -9.228 5.394 1.00 0.00 C ATOM 262 O SER A 21 0.265 -9.211 6.368 1.00 0.00 O ATOM 263 CB SER A 21 0.808 -11.213 3.908 1.00 0.00 C ATOM 264 OG SER A 21 -0.063 -11.798 2.958 1.00 0.00 O ATOM 0 H SER A 21 1.591 -9.499 2.250 1.00 0.00 H new ATOM 0 HA SER A 21 -0.583 -9.557 4.004 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.844 -11.352 3.600 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.693 -11.706 4.873 1.00 0.00 H new ATOM 0 HG SER A 21 0.139 -12.753 2.873 1.00 0.00 H new ATOM 270 N ALA A 22 2.269 -8.771 5.467 1.00 0.00 N ATOM 271 CA ALA A 22 2.862 -8.303 6.713 1.00 0.00 C ATOM 272 C ALA A 22 2.268 -6.951 7.163 1.00 0.00 C ATOM 273 O ALA A 22 2.096 -6.734 8.361 1.00 0.00 O ATOM 274 CB ALA A 22 4.390 -8.259 6.548 1.00 0.00 C ATOM 0 H ALA A 22 2.896 -8.717 4.664 1.00 0.00 H new ATOM 0 HA ALA A 22 2.620 -9.000 7.515 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.846 -7.910 7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.760 -9.258 6.315 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.649 -7.578 5.737 1.00 0.00 H new ATOM 280 N VAL A 23 1.884 -6.058 6.241 1.00 0.00 N ATOM 281 CA VAL A 23 1.196 -4.794 6.605 1.00 0.00 C ATOM 282 C VAL A 23 -0.302 -5.002 6.837 1.00 0.00 C ATOM 283 O VAL A 23 -0.869 -4.377 7.737 1.00 0.00 O ATOM 284 CB VAL A 23 1.515 -3.670 5.605 1.00 0.00 C ATOM 285 CG1 VAL A 23 1.069 -4.009 4.190 1.00 0.00 C ATOM 286 CG2 VAL A 23 0.891 -2.324 5.981 1.00 0.00 C ATOM 0 H VAL A 23 2.033 -6.179 5.239 1.00 0.00 H new ATOM 0 HA VAL A 23 1.593 -4.463 7.564 1.00 0.00 H new ATOM 0 HB VAL A 23 2.601 -3.581 5.645 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.317 -3.184 3.523 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.578 -4.912 3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.008 -4.174 4.178 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.157 -1.578 5.232 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.193 -2.425 6.023 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.264 -2.009 6.955 1.00 0.00 H new ATOM 296 N ARG A 24 -0.941 -5.939 6.120 1.00 0.00 N ATOM 297 CA ARG A 24 -2.358 -6.296 6.317 1.00 0.00 C ATOM 298 C ARG A 24 -2.610 -6.961 7.679 1.00 0.00 C ATOM 299 O ARG A 24 -3.656 -6.730 8.281 1.00 0.00 O ATOM 300 CB ARG A 24 -2.823 -7.179 5.138 1.00 0.00 C ATOM 301 CG ARG A 24 -4.347 -7.333 5.024 1.00 0.00 C ATOM 302 CD ARG A 24 -5.039 -6.044 4.544 1.00 0.00 C ATOM 303 NE ARG A 24 -6.509 -6.187 4.571 1.00 0.00 N ATOM 304 CZ ARG A 24 -7.400 -5.261 4.261 1.00 0.00 C ATOM 305 NH1 ARG A 24 -7.069 -4.115 3.744 1.00 0.00 N ATOM 306 NH2 ARG A 24 -8.667 -5.485 4.465 1.00 0.00 N ATOM 0 H ARG A 24 -0.487 -6.476 5.381 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.952 -5.382 6.330 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.442 -6.754 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.377 -8.168 5.242 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.576 -8.143 4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.753 -7.619 5.994 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.740 -5.209 5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.712 -5.808 3.531 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.875 -7.095 4.859 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.088 -3.902 3.562 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.790 -3.429 3.520 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.970 -6.374 4.863 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.356 -4.772 4.226 1.00 0.00 H new ATOM 320 N ASP A 25 -1.639 -7.711 8.198 1.00 0.00 N ATOM 321 CA ASP A 25 -1.651 -8.280 9.556 1.00 0.00 C ATOM 322 C ASP A 25 -1.050 -7.334 10.625 1.00 0.00 C ATOM 323 O ASP A 25 -0.826 -7.734 11.767 1.00 0.00 O ATOM 324 CB ASP A 25 -0.979 -9.664 9.541 1.00 0.00 C ATOM 325 CG ASP A 25 -1.315 -10.512 10.785 1.00 0.00 C ATOM 326 OD1 ASP A 25 -2.518 -10.690 11.101 1.00 0.00 O ATOM 327 OD2 ASP A 25 -0.382 -11.042 11.432 1.00 0.00 O ATOM 0 H ASP A 25 -0.796 -7.950 7.675 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.691 -8.402 9.858 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.290 -10.203 8.646 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.102 -9.536 9.477 1.00 0.00 H new ATOM 332 N ASN A 26 -0.784 -6.071 10.259 1.00 0.00 N ATOM 333 CA ASN A 26 -0.270 -5.000 11.119 1.00 0.00 C ATOM 334 C ASN A 26 1.104 -5.290 11.772 1.00 0.00 C ATOM 335 O ASN A 26 1.427 -4.756 12.841 1.00 0.00 O ATOM 336 CB ASN A 26 -1.387 -4.551 12.086 1.00 0.00 C ATOM 337 CG ASN A 26 -1.130 -3.179 12.684 1.00 0.00 C ATOM 338 OD1 ASN A 26 -0.894 -2.210 11.976 1.00 0.00 O ATOM 339 ND2 ASN A 26 -1.155 -3.042 13.989 1.00 0.00 N ATOM 0 H ASN A 26 -0.931 -5.754 9.301 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.016 -4.146 10.491 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.338 -4.538 11.554 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.481 -5.281 12.890 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.978 -2.130 14.410 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.351 -3.848 14.583 1.00 0.00 H new ATOM 346 N ARG A 27 1.928 -6.130 11.125 1.00 0.00 N ATOM 347 CA ARG A 27 3.328 -6.403 11.505 1.00 0.00 C ATOM 348 C ARG A 27 4.309 -5.405 10.875 1.00 0.00 C ATOM 349 O ARG A 27 5.328 -5.082 11.490 1.00 0.00 O ATOM 350 CB ARG A 27 3.712 -7.847 11.128 1.00 0.00 C ATOM 351 CG ARG A 27 2.703 -8.931 11.537 1.00 0.00 C ATOM 352 CD ARG A 27 2.414 -8.982 13.044 1.00 0.00 C ATOM 353 NE ARG A 27 1.392 -9.999 13.322 1.00 0.00 N ATOM 354 CZ ARG A 27 1.041 -10.526 14.475 1.00 0.00 C ATOM 355 NH1 ARG A 27 1.634 -10.232 15.596 1.00 0.00 N ATOM 356 NH2 ARG A 27 0.056 -11.376 14.497 1.00 0.00 N ATOM 0 H ARG A 27 1.633 -6.653 10.301 1.00 0.00 H new ATOM 0 HA ARG A 27 3.399 -6.282 12.586 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.853 -7.896 10.048 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.673 -8.080 11.586 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.767 -8.761 11.004 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.080 -9.902 11.217 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.328 -9.213 13.591 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.073 -8.007 13.391 1.00 0.00 H new ATOM 0 HE ARG A 27 0.884 -10.345 12.508 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.407 -9.567 15.605 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.326 -10.667 16.465 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.426 -11.621 13.632 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.234 -11.798 15.379 1.00 0.00 H new ATOM 370 N LEU A 28 4.003 -4.909 9.669 1.00 0.00 N ATOM 371 CA LEU A 28 4.841 -3.988 8.890 1.00 0.00 C ATOM 372 C LEU A 28 4.168 -2.601 8.806 1.00 0.00 C ATOM 373 O LEU A 28 2.955 -2.512 8.627 1.00 0.00 O ATOM 374 CB LEU A 28 5.087 -4.657 7.516 1.00 0.00 C ATOM 375 CG LEU A 28 6.398 -4.376 6.769 1.00 0.00 C ATOM 376 CD1 LEU A 28 6.615 -2.906 6.489 1.00 0.00 C ATOM 377 CD2 LEU A 28 7.631 -4.875 7.524 1.00 0.00 C ATOM 0 H LEU A 28 3.133 -5.147 9.192 1.00 0.00 H new ATOM 0 HA LEU A 28 5.807 -3.805 9.359 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.016 -5.735 7.659 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.267 -4.368 6.859 1.00 0.00 H new ATOM 0 HG LEU A 28 6.285 -4.921 5.832 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.558 -2.772 5.959 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.797 -2.528 5.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.646 -2.357 7.430 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.527 -4.648 6.947 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.689 -4.380 8.494 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.557 -5.953 7.670 1.00 0.00 H new ATOM 389 N SER A 29 4.936 -1.518 8.941 1.00 0.00 N ATOM 390 CA SER A 29 4.433 -0.132 8.886 1.00 0.00 C ATOM 391 C SER A 29 4.384 0.421 7.458 1.00 0.00 C ATOM 392 O SER A 29 5.158 0.001 6.601 1.00 0.00 O ATOM 393 CB SER A 29 5.260 0.791 9.795 1.00 0.00 C ATOM 394 OG SER A 29 5.225 0.324 11.137 1.00 0.00 O ATOM 0 H SER A 29 5.943 -1.574 9.094 1.00 0.00 H new ATOM 0 HA SER A 29 3.407 -0.159 9.253 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.291 0.830 9.443 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.868 1.807 9.746 1.00 0.00 H new ATOM 0 HG SER A 29 5.757 0.920 11.705 1.00 0.00 H new ATOM 400 N ILE A 30 3.517 1.402 7.197 1.00 0.00 N ATOM 401 CA ILE A 30 3.345 2.044 5.876 1.00 0.00 C ATOM 402 C ILE A 30 4.680 2.591 5.346 1.00 0.00 C ATOM 403 O ILE A 30 5.071 2.280 4.223 1.00 0.00 O ATOM 404 CB ILE A 30 2.292 3.179 5.992 1.00 0.00 C ATOM 405 CG1 ILE A 30 0.883 2.692 6.409 1.00 0.00 C ATOM 406 CG2 ILE A 30 2.205 4.004 4.701 1.00 0.00 C ATOM 407 CD1 ILE A 30 0.135 1.860 5.359 1.00 0.00 C ATOM 0 H ILE A 30 2.897 1.787 7.910 1.00 0.00 H new ATOM 0 HA ILE A 30 2.994 1.298 5.163 1.00 0.00 H new ATOM 0 HB ILE A 30 2.653 3.814 6.801 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.977 2.098 7.318 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.276 3.562 6.658 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.458 4.789 4.820 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.175 4.455 4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 30 1.920 3.355 3.873 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.840 1.570 5.751 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.000 2.452 4.454 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.712 0.966 5.125 1.00 0.00 H new ATOM 419 N GLU A 31 5.428 3.342 6.157 1.00 0.00 N ATOM 420 CA GLU A 31 6.710 3.923 5.732 1.00 0.00 C ATOM 421 C GLU A 31 7.856 2.894 5.675 1.00 0.00 C ATOM 422 O GLU A 31 8.774 3.046 4.867 1.00 0.00 O ATOM 423 CB GLU A 31 7.085 5.096 6.646 1.00 0.00 C ATOM 424 CG GLU A 31 6.147 6.299 6.458 1.00 0.00 C ATOM 425 CD GLU A 31 6.673 7.537 7.205 1.00 0.00 C ATOM 426 OE1 GLU A 31 7.734 8.071 6.793 1.00 0.00 O ATOM 427 OE2 GLU A 31 6.035 7.987 8.185 1.00 0.00 O ATOM 0 H GLU A 31 5.169 3.565 7.118 1.00 0.00 H new ATOM 0 HA GLU A 31 6.570 4.281 4.712 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.052 4.770 7.686 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.111 5.401 6.441 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.050 6.526 5.396 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.151 6.047 6.822 1.00 0.00 H new ATOM 434 N GLN A 32 7.785 1.814 6.463 1.00 0.00 N ATOM 435 CA GLN A 32 8.736 0.708 6.373 1.00 0.00 C ATOM 436 C GLN A 32 8.507 -0.083 5.075 1.00 0.00 C ATOM 437 O GLN A 32 9.462 -0.412 4.377 1.00 0.00 O ATOM 438 CB GLN A 32 8.623 -0.175 7.628 1.00 0.00 C ATOM 439 CG GLN A 32 9.231 0.470 8.883 1.00 0.00 C ATOM 440 CD GLN A 32 10.744 0.680 8.780 1.00 0.00 C ATOM 441 OE1 GLN A 32 11.238 1.781 8.560 1.00 0.00 O ATOM 442 NE2 GLN A 32 11.538 -0.365 8.914 1.00 0.00 N ATOM 0 H GLN A 32 7.068 1.686 7.177 1.00 0.00 H new ATOM 0 HA GLN A 32 9.754 1.095 6.335 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.572 -0.396 7.815 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.120 -1.127 7.440 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.748 1.431 9.060 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.016 -0.158 9.747 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.141 -1.287 9.097 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.549 -0.251 8.834 1.00 0.00 H new ATOM 451 N ALA A 33 7.254 -0.301 4.668 1.00 0.00 N ATOM 452 CA ALA A 33 6.928 -0.931 3.389 1.00 0.00 C ATOM 453 C ALA A 33 7.399 -0.097 2.175 1.00 0.00 C ATOM 454 O ALA A 33 7.755 -0.672 1.147 1.00 0.00 O ATOM 455 CB ALA A 33 5.419 -1.196 3.355 1.00 0.00 C ATOM 0 H ALA A 33 6.435 -0.044 5.219 1.00 0.00 H new ATOM 0 HA ALA A 33 7.469 -1.874 3.309 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.153 -1.666 2.408 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.147 -1.857 4.178 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.882 -0.253 3.455 1.00 0.00 H new ATOM 461 N VAL A 34 7.495 1.234 2.313 1.00 0.00 N ATOM 462 CA VAL A 34 8.094 2.115 1.295 1.00 0.00 C ATOM 463 C VAL A 34 9.620 2.040 1.331 1.00 0.00 C ATOM 464 O VAL A 34 10.229 1.923 0.271 1.00 0.00 O ATOM 465 CB VAL A 34 7.613 3.570 1.453 1.00 0.00 C ATOM 466 CG1 VAL A 34 8.302 4.518 0.455 1.00 0.00 C ATOM 467 CG2 VAL A 34 6.100 3.671 1.235 1.00 0.00 C ATOM 0 H VAL A 34 7.158 1.733 3.137 1.00 0.00 H new ATOM 0 HA VAL A 34 7.760 1.760 0.320 1.00 0.00 H new ATOM 0 HB VAL A 34 7.872 3.869 2.469 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.932 5.533 0.603 1.00 0.00 H new ATOM 0 HG12 VAL A 34 9.380 4.497 0.618 1.00 0.00 H new ATOM 0 HG13 VAL A 34 8.083 4.196 -0.563 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.784 4.708 1.352 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.853 3.327 0.230 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.585 3.050 1.968 1.00 0.00 H new ATOM 477 N THR A 35 10.259 2.053 2.507 1.00 0.00 N ATOM 478 CA THR A 35 11.730 2.034 2.594 1.00 0.00 C ATOM 479 C THR A 35 12.342 0.692 2.157 1.00 0.00 C ATOM 480 O THR A 35 13.458 0.656 1.627 1.00 0.00 O ATOM 481 CB THR A 35 12.228 2.497 3.979 1.00 0.00 C ATOM 482 OG1 THR A 35 13.458 3.181 3.837 1.00 0.00 O ATOM 483 CG2 THR A 35 12.450 1.385 5.008 1.00 0.00 C ATOM 0 H THR A 35 9.786 2.077 3.410 1.00 0.00 H new ATOM 0 HA THR A 35 12.092 2.764 1.870 1.00 0.00 H new ATOM 0 HB THR A 35 11.424 3.128 4.358 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.772 3.476 4.717 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.799 1.820 5.944 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.512 0.857 5.181 1.00 0.00 H new ATOM 0 HG23 THR A 35 13.197 0.685 4.632 1.00 0.00 H new ATOM 491 N LEU A 36 11.581 -0.403 2.294 1.00 0.00 N ATOM 492 CA LEU A 36 11.930 -1.733 1.780 1.00 0.00 C ATOM 493 C LEU A 36 11.605 -1.912 0.283 1.00 0.00 C ATOM 494 O LEU A 36 12.252 -2.725 -0.386 1.00 0.00 O ATOM 495 CB LEU A 36 11.222 -2.808 2.627 1.00 0.00 C ATOM 496 CG LEU A 36 11.634 -2.850 4.112 1.00 0.00 C ATOM 497 CD1 LEU A 36 10.881 -3.978 4.814 1.00 0.00 C ATOM 498 CD2 LEU A 36 13.140 -3.040 4.312 1.00 0.00 C ATOM 0 H LEU A 36 10.683 -0.387 2.778 1.00 0.00 H new ATOM 0 HA LEU A 36 13.011 -1.843 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 36 10.146 -2.643 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 36 11.419 -3.784 2.184 1.00 0.00 H new ATOM 0 HG LEU A 36 11.376 -1.883 4.544 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.170 -4.010 5.864 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.808 -3.801 4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 36 11.126 -4.929 4.341 1.00 0.00 H new ATOM 0 HD21 LEU A 36 13.366 -3.061 5.378 1.00 0.00 H new ATOM 0 HD22 LEU A 36 13.452 -3.980 3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 36 13.676 -2.214 3.844 1.00 0.00 H new ATOM 686 N ASP A 51 2.051 7.697 -5.149 1.00 0.00 N ATOM 687 CA ASP A 51 3.337 7.347 -4.528 1.00 0.00 C ATOM 688 C ASP A 51 3.203 6.022 -3.748 1.00 0.00 C ATOM 689 O ASP A 51 2.108 5.677 -3.293 1.00 0.00 O ATOM 690 CB ASP A 51 3.769 8.486 -3.593 1.00 0.00 C ATOM 691 CG ASP A 51 5.146 8.233 -2.966 1.00 0.00 C ATOM 692 OD1 ASP A 51 6.172 8.546 -3.616 1.00 0.00 O ATOM 693 OD2 ASP A 51 5.202 7.688 -1.842 1.00 0.00 O ATOM 0 HA ASP A 51 4.095 7.212 -5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.793 9.422 -4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.028 8.605 -2.802 1.00 0.00 H new ATOM 698 N ALA A 52 4.302 5.288 -3.532 1.00 0.00 N ATOM 699 CA ALA A 52 4.287 4.028 -2.781 1.00 0.00 C ATOM 700 C ALA A 52 3.662 4.170 -1.376 1.00 0.00 C ATOM 701 O ALA A 52 2.961 3.256 -0.937 1.00 0.00 O ATOM 702 CB ALA A 52 5.716 3.492 -2.680 1.00 0.00 C ATOM 0 H ALA A 52 5.226 5.552 -3.873 1.00 0.00 H new ATOM 0 HA ALA A 52 3.655 3.325 -3.324 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.715 2.555 -2.123 1.00 0.00 H new ATOM 0 HB2 ALA A 52 6.111 3.319 -3.681 1.00 0.00 H new ATOM 0 HB3 ALA A 52 6.342 4.220 -2.164 1.00 0.00 H new ATOM 708 N LYS A 53 3.837 5.315 -0.699 1.00 0.00 N ATOM 709 CA LYS A 53 3.202 5.610 0.597 1.00 0.00 C ATOM 710 C LYS A 53 1.685 5.613 0.467 1.00 0.00 C ATOM 711 O LYS A 53 0.992 4.924 1.212 1.00 0.00 O ATOM 712 CB LYS A 53 3.762 6.949 1.135 1.00 0.00 C ATOM 713 CG LYS A 53 3.481 7.206 2.624 1.00 0.00 C ATOM 714 CD LYS A 53 2.064 7.710 2.945 1.00 0.00 C ATOM 715 CE LYS A 53 1.819 7.671 4.458 1.00 0.00 C ATOM 716 NZ LYS A 53 0.369 7.775 4.769 1.00 0.00 N ATOM 0 H LYS A 53 4.430 6.072 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 53 3.440 4.830 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 53 4.840 6.969 0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 53 3.337 7.766 0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.654 6.282 3.175 1.00 0.00 H new ATOM 0 HG3 LYS A 53 4.201 7.936 2.993 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.940 8.728 2.575 1.00 0.00 H new ATOM 0 HD3 LYS A 53 1.326 7.092 2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.217 6.744 4.870 1.00 0.00 H new ATOM 0 HE3 LYS A 53 2.356 8.489 4.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.223 7.644 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.020 8.713 4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.151 7.041 4.248 1.00 0.00 H new ATOM 730 N GLU A 54 1.161 6.364 -0.499 1.00 0.00 N ATOM 731 CA GLU A 54 -0.277 6.460 -0.767 1.00 0.00 C ATOM 732 C GLU A 54 -0.861 5.109 -1.220 1.00 0.00 C ATOM 733 O GLU A 54 -1.925 4.716 -0.752 1.00 0.00 O ATOM 734 CB GLU A 54 -0.548 7.567 -1.800 1.00 0.00 C ATOM 735 CG GLU A 54 -2.031 7.957 -1.812 1.00 0.00 C ATOM 736 CD GLU A 54 -2.350 8.930 -2.952 1.00 0.00 C ATOM 737 OE1 GLU A 54 -2.636 8.445 -4.077 1.00 0.00 O ATOM 738 OE2 GLU A 54 -2.362 10.163 -2.734 1.00 0.00 O ATOM 0 H GLU A 54 1.729 6.932 -1.128 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.782 6.725 0.162 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.060 8.442 -1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.250 7.225 -2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.643 7.061 -1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.295 8.414 -0.858 1.00 0.00 H new ATOM 745 N ILE A 55 -0.143 4.347 -2.053 1.00 0.00 N ATOM 746 CA ILE A 55 -0.553 2.999 -2.502 1.00 0.00 C ATOM 747 C ILE A 55 -0.674 2.029 -1.316 1.00 0.00 C ATOM 748 O ILE A 55 -1.676 1.322 -1.187 1.00 0.00 O ATOM 749 CB ILE A 55 0.440 2.477 -3.570 1.00 0.00 C ATOM 750 CG1 ILE A 55 0.353 3.311 -4.870 1.00 0.00 C ATOM 751 CG2 ILE A 55 0.157 1.003 -3.907 1.00 0.00 C ATOM 752 CD1 ILE A 55 1.638 3.244 -5.707 1.00 0.00 C ATOM 0 H ILE A 55 0.751 4.647 -2.442 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.542 3.066 -2.956 1.00 0.00 H new ATOM 0 HB ILE A 55 1.441 2.570 -3.150 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.485 2.955 -5.470 1.00 0.00 H new ATOM 0 HG13 ILE A 55 0.144 4.350 -4.616 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.867 0.659 -4.659 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.260 0.398 -3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.857 0.907 -4.295 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.518 3.848 -6.607 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.474 3.627 -5.122 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.836 2.210 -5.988 1.00 0.00 H new ATOM 764 N LEU A 56 0.292 2.056 -0.391 1.00 0.00 N ATOM 765 CA LEU A 56 0.223 1.325 0.879 1.00 0.00 C ATOM 766 C LEU A 56 -0.960 1.781 1.748 1.00 0.00 C ATOM 767 O LEU A 56 -1.658 0.941 2.314 1.00 0.00 O ATOM 768 CB LEU A 56 1.541 1.507 1.659 1.00 0.00 C ATOM 769 CG LEU A 56 2.514 0.322 1.669 1.00 0.00 C ATOM 770 CD1 LEU A 56 1.868 -0.945 2.221 1.00 0.00 C ATOM 771 CD2 LEU A 56 3.096 0.023 0.296 1.00 0.00 C ATOM 0 H LEU A 56 1.153 2.592 -0.504 1.00 0.00 H new ATOM 0 HA LEU A 56 0.071 0.272 0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.063 2.370 1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.292 1.750 2.692 1.00 0.00 H new ATOM 0 HG LEU A 56 3.327 0.628 2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 56 2.594 -1.758 2.209 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.537 -0.769 3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 56 1.011 -1.215 1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.777 -0.825 0.366 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.289 -0.216 -0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.639 0.895 -0.067 1.00 0.00 H new ATOM 783 N THR A 57 -1.209 3.090 1.830 1.00 0.00 N ATOM 784 CA THR A 57 -2.307 3.663 2.628 1.00 0.00 C ATOM 785 C THR A 57 -3.673 3.227 2.073 1.00 0.00 C ATOM 786 O THR A 57 -4.533 2.774 2.830 1.00 0.00 O ATOM 787 CB THR A 57 -2.193 5.194 2.703 1.00 0.00 C ATOM 788 OG1 THR A 57 -0.943 5.583 3.242 1.00 0.00 O ATOM 789 CG2 THR A 57 -3.251 5.813 3.616 1.00 0.00 C ATOM 0 H THR A 57 -0.652 3.792 1.342 1.00 0.00 H new ATOM 0 HA THR A 57 -2.225 3.278 3.644 1.00 0.00 H new ATOM 0 HB THR A 57 -2.322 5.543 1.678 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.232 5.383 2.597 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.127 6.896 3.635 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.244 5.568 3.240 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.137 5.417 4.625 1.00 0.00 H new ATOM 797 N ARG A 58 -3.857 3.273 0.745 1.00 0.00 N ATOM 798 CA ARG A 58 -5.056 2.783 0.040 1.00 0.00 C ATOM 799 C ARG A 58 -5.269 1.283 0.252 1.00 0.00 C ATOM 800 O ARG A 58 -6.391 0.868 0.528 1.00 0.00 O ATOM 801 CB ARG A 58 -4.947 3.083 -1.471 1.00 0.00 C ATOM 802 CG ARG A 58 -4.975 4.565 -1.887 1.00 0.00 C ATOM 803 CD ARG A 58 -4.505 4.683 -3.349 1.00 0.00 C ATOM 804 NE ARG A 58 -4.491 6.074 -3.840 1.00 0.00 N ATOM 805 CZ ARG A 58 -5.463 6.732 -4.441 1.00 0.00 C ATOM 806 NH1 ARG A 58 -6.648 6.222 -4.630 1.00 0.00 N ATOM 807 NH2 ARG A 58 -5.237 7.935 -4.868 1.00 0.00 N ATOM 0 H ARG A 58 -3.158 3.662 0.112 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.916 3.307 0.458 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.019 2.644 -1.839 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.765 2.572 -1.979 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -5.983 4.967 -1.782 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.328 5.152 -1.235 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.503 4.262 -3.438 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.159 4.086 -3.984 1.00 0.00 H new ATOM 0 HE ARG A 58 -3.623 6.590 -3.697 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -6.854 5.276 -4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.369 6.769 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.318 8.359 -4.737 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.978 8.458 -5.335 1.00 0.00 H new ATOM 821 N PHE A 59 -4.208 0.474 0.169 1.00 0.00 N ATOM 822 CA PHE A 59 -4.269 -0.972 0.400 1.00 0.00 C ATOM 823 C PHE A 59 -4.622 -1.321 1.852 1.00 0.00 C ATOM 824 O PHE A 59 -5.495 -2.163 2.081 1.00 0.00 O ATOM 825 CB PHE A 59 -2.933 -1.601 -0.012 1.00 0.00 C ATOM 826 CG PHE A 59 -2.845 -3.085 0.299 1.00 0.00 C ATOM 827 CD1 PHE A 59 -3.559 -4.016 -0.483 1.00 0.00 C ATOM 828 CD2 PHE A 59 -2.101 -3.533 1.409 1.00 0.00 C ATOM 829 CE1 PHE A 59 -3.520 -5.384 -0.158 1.00 0.00 C ATOM 830 CE2 PHE A 59 -2.062 -4.901 1.732 1.00 0.00 C ATOM 831 CZ PHE A 59 -2.767 -5.828 0.944 1.00 0.00 C ATOM 0 H PHE A 59 -3.273 0.809 -0.063 1.00 0.00 H new ATOM 0 HA PHE A 59 -5.073 -1.382 -0.212 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.784 -1.452 -1.081 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.122 -1.081 0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -4.136 -3.679 -1.331 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -1.558 -2.822 2.014 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -4.070 -6.095 -0.756 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.491 -5.239 2.584 1.00 0.00 H new ATOM 0 HZ PHE A 59 -2.730 -6.880 1.185 1.00 0.00 H new ATOM 841 N LYS A 60 -4.012 -0.654 2.844 1.00 0.00 N ATOM 842 CA LYS A 60 -4.268 -0.936 4.264 1.00 0.00 C ATOM 843 C LYS A 60 -5.671 -0.497 4.709 1.00 0.00 C ATOM 844 O LYS A 60 -6.303 -1.172 5.522 1.00 0.00 O ATOM 845 CB LYS A 60 -3.147 -0.346 5.133 1.00 0.00 C ATOM 846 CG LYS A 60 -3.124 -0.993 6.527 1.00 0.00 C ATOM 847 CD LYS A 60 -2.031 -0.397 7.422 1.00 0.00 C ATOM 848 CE LYS A 60 -1.965 -1.163 8.749 1.00 0.00 C ATOM 849 NZ LYS A 60 -0.895 -0.627 9.627 1.00 0.00 N ATOM 0 H LYS A 60 -3.333 0.090 2.686 1.00 0.00 H new ATOM 0 HA LYS A 60 -4.256 -2.017 4.403 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.185 -0.498 4.643 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -3.288 0.730 5.231 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.095 -0.860 7.004 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -2.963 -2.066 6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -1.067 -0.447 6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -2.238 0.656 7.610 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.926 -1.095 9.259 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.783 -2.220 8.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.885 -1.154 10.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.026 -0.731 9.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.075 0.379 9.818 1.00 0.00 H new ATOM 863 N ASP A 61 -6.190 0.582 4.125 1.00 0.00 N ATOM 864 CA ASP A 61 -7.566 1.063 4.318 1.00 0.00 C ATOM 865 C ASP A 61 -8.633 0.188 3.606 1.00 0.00 C ATOM 866 O ASP A 61 -9.824 0.307 3.899 1.00 0.00 O ATOM 867 CB ASP A 61 -7.637 2.523 3.846 1.00 0.00 C ATOM 868 CG ASP A 61 -8.996 3.195 4.136 1.00 0.00 C ATOM 869 OD1 ASP A 61 -9.360 3.343 5.330 1.00 0.00 O ATOM 870 OD2 ASP A 61 -9.685 3.619 3.176 1.00 0.00 O ATOM 0 H ASP A 61 -5.652 1.166 3.485 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.805 0.992 5.379 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -6.846 3.094 4.333 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -7.443 2.561 2.774 1.00 0.00 H new ATOM 875 N GLY A 62 -8.223 -0.694 2.681 1.00 0.00 N ATOM 876 CA GLY A 62 -9.109 -1.548 1.880 1.00 0.00 C ATOM 877 C GLY A 62 -9.734 -0.850 0.660 1.00 0.00 C ATOM 878 O GLY A 62 -10.667 -1.386 0.056 1.00 0.00 O ATOM 0 H GLY A 62 -7.236 -0.835 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -8.545 -2.415 1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.909 -1.921 2.519 1.00 0.00 H new ATOM 882 N GLY A 63 -9.234 0.337 0.293 1.00 0.00 N ATOM 883 CA GLY A 63 -9.601 1.056 -0.935 1.00 0.00 C ATOM 884 C GLY A 63 -8.907 0.541 -2.210 1.00 0.00 C ATOM 885 O GLY A 63 -9.234 0.990 -3.310 1.00 0.00 O ATOM 0 H GLY A 63 -8.546 0.837 0.856 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.680 0.988 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.362 2.112 -0.808 1.00 0.00 H new ATOM 889 N LEU A 64 -7.968 -0.406 -2.074 1.00 0.00 N ATOM 890 CA LEU A 64 -7.177 -0.996 -3.161 1.00 0.00 C ATOM 891 C LEU A 64 -7.083 -2.521 -2.998 1.00 0.00 C ATOM 892 O LEU A 64 -6.826 -3.016 -1.899 1.00 0.00 O ATOM 893 CB LEU A 64 -5.786 -0.333 -3.150 1.00 0.00 C ATOM 894 CG LEU A 64 -4.950 -0.489 -4.426 1.00 0.00 C ATOM 895 CD1 LEU A 64 -5.522 0.350 -5.564 1.00 0.00 C ATOM 896 CD2 LEU A 64 -3.530 0.012 -4.178 1.00 0.00 C ATOM 0 H LEU A 64 -7.729 -0.798 -1.163 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.656 -0.815 -4.123 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.916 0.731 -2.954 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -5.217 -0.744 -2.316 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.961 -1.546 -4.694 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.909 0.220 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -6.542 0.030 -5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -5.524 1.401 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.940 -0.101 -5.088 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.560 1.064 -3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.074 -0.568 -3.376 1.00 0.00 H new ATOM 908 N ASP A 65 -7.250 -3.266 -4.092 1.00 0.00 N ATOM 909 CA ASP A 65 -7.032 -4.722 -4.127 1.00 0.00 C ATOM 910 C ASP A 65 -5.537 -5.077 -4.167 1.00 0.00 C ATOM 911 O ASP A 65 -4.714 -4.290 -4.649 1.00 0.00 O ATOM 912 CB ASP A 65 -7.767 -5.354 -5.315 1.00 0.00 C ATOM 913 CG ASP A 65 -9.229 -4.903 -5.453 1.00 0.00 C ATOM 914 OD1 ASP A 65 -10.102 -5.433 -4.720 1.00 0.00 O ATOM 915 OD2 ASP A 65 -9.523 -4.025 -6.304 1.00 0.00 O ATOM 0 H ASP A 65 -7.543 -2.877 -4.988 1.00 0.00 H new ATOM 0 HA ASP A 65 -7.442 -5.132 -3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.233 -5.108 -6.233 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.740 -6.439 -5.211 1.00 0.00 H new ATOM 920 N ARG A 66 -5.165 -6.282 -3.713 1.00 0.00 N ATOM 921 CA ARG A 66 -3.759 -6.728 -3.690 1.00 0.00 C ATOM 922 C ARG A 66 -3.129 -6.766 -5.090 1.00 0.00 C ATOM 923 O ARG A 66 -1.995 -6.327 -5.254 1.00 0.00 O ATOM 924 CB ARG A 66 -3.642 -8.092 -2.983 1.00 0.00 C ATOM 925 CG ARG A 66 -2.169 -8.423 -2.687 1.00 0.00 C ATOM 926 CD ARG A 66 -1.985 -9.773 -1.987 1.00 0.00 C ATOM 927 NE ARG A 66 -2.417 -9.734 -0.574 1.00 0.00 N ATOM 928 CZ ARG A 66 -1.795 -10.305 0.443 1.00 0.00 C ATOM 929 NH1 ARG A 66 -0.747 -11.052 0.298 1.00 0.00 N ATOM 930 NH2 ARG A 66 -2.208 -10.156 1.665 1.00 0.00 N ATOM 0 H ARG A 66 -5.823 -6.973 -3.353 1.00 0.00 H new ATOM 0 HA ARG A 66 -3.192 -5.991 -3.122 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -4.211 -8.076 -2.053 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -4.077 -8.871 -3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -1.609 -8.426 -3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.744 -7.636 -2.063 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -2.554 -10.536 -2.518 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.936 -10.066 -2.036 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.273 -9.220 -0.365 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.366 -11.222 -0.633 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -0.302 -11.471 1.115 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.032 -9.587 1.859 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -1.709 -10.608 2.431 1.00 0.00 H new ATOM 944 N ALA A 67 -3.878 -7.214 -6.096 1.00 0.00 N ATOM 945 CA ALA A 67 -3.431 -7.239 -7.491 1.00 0.00 C ATOM 946 C ALA A 67 -3.081 -5.833 -8.022 1.00 0.00 C ATOM 947 O ALA A 67 -2.064 -5.657 -8.694 1.00 0.00 O ATOM 948 CB ALA A 67 -4.535 -7.893 -8.332 1.00 0.00 C ATOM 0 H ALA A 67 -4.823 -7.574 -5.966 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.510 -7.818 -7.560 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.226 -7.924 -9.377 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -4.711 -8.908 -7.975 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.453 -7.312 -8.242 1.00 0.00 H new ATOM 954 N ALA A 68 -3.879 -4.819 -7.666 1.00 0.00 N ATOM 955 CA ALA A 68 -3.606 -3.419 -7.999 1.00 0.00 C ATOM 956 C ALA A 68 -2.449 -2.844 -7.165 1.00 0.00 C ATOM 957 O ALA A 68 -1.597 -2.141 -7.705 1.00 0.00 O ATOM 958 CB ALA A 68 -4.901 -2.618 -7.837 1.00 0.00 C ATOM 0 H ALA A 68 -4.739 -4.950 -7.134 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.275 -3.349 -9.035 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.715 -1.572 -8.081 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -5.662 -3.017 -8.507 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.249 -2.693 -6.807 1.00 0.00 H new ATOM 964 N ALA A 69 -2.345 -3.188 -5.876 1.00 0.00 N ATOM 965 CA ALA A 69 -1.220 -2.793 -5.027 1.00 0.00 C ATOM 966 C ALA A 69 0.122 -3.312 -5.583 1.00 0.00 C ATOM 967 O ALA A 69 1.060 -2.530 -5.744 1.00 0.00 O ATOM 968 CB ALA A 69 -1.475 -3.258 -3.585 1.00 0.00 C ATOM 0 H ALA A 69 -3.044 -3.751 -5.392 1.00 0.00 H new ATOM 0 HA ALA A 69 -1.143 -1.706 -5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -0.637 -2.963 -2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.390 -2.798 -3.211 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -1.580 -4.343 -3.566 1.00 0.00 H new ATOM 974 N GLN A 70 0.204 -4.592 -5.961 1.00 0.00 N ATOM 975 CA GLN A 70 1.392 -5.176 -6.599 1.00 0.00 C ATOM 976 C GLN A 70 1.747 -4.476 -7.922 1.00 0.00 C ATOM 977 O GLN A 70 2.914 -4.162 -8.145 1.00 0.00 O ATOM 978 CB GLN A 70 1.178 -6.680 -6.845 1.00 0.00 C ATOM 979 CG GLN A 70 1.112 -7.511 -5.552 1.00 0.00 C ATOM 980 CD GLN A 70 0.644 -8.938 -5.820 1.00 0.00 C ATOM 981 OE1 GLN A 70 -0.499 -9.184 -6.172 1.00 0.00 O ATOM 982 NE2 GLN A 70 1.487 -9.941 -5.685 1.00 0.00 N ATOM 0 H GLN A 70 -0.557 -5.258 -5.832 1.00 0.00 H new ATOM 0 HA GLN A 70 2.228 -5.030 -5.915 1.00 0.00 H new ATOM 0 HB2 GLN A 70 0.253 -6.820 -7.405 1.00 0.00 H new ATOM 0 HB3 GLN A 70 1.989 -7.057 -7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 70 2.096 -7.533 -5.083 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.433 -7.032 -4.846 1.00 0.00 H new ATOM 0 HE21 GLN A 70 2.448 -9.764 -5.392 1.00 0.00 H new ATOM 0 HE22 GLN A 70 1.179 -10.895 -5.873 1.00 0.00 H new ATOM 991 N ALA A 71 0.762 -4.184 -8.777 1.00 0.00 N ATOM 992 CA ALA A 71 0.963 -3.478 -10.046 1.00 0.00 C ATOM 993 C ALA A 71 1.538 -2.064 -9.843 1.00 0.00 C ATOM 994 O ALA A 71 2.577 -1.722 -10.409 1.00 0.00 O ATOM 995 CB ALA A 71 -0.379 -3.417 -10.794 1.00 0.00 C ATOM 0 H ALA A 71 -0.211 -4.435 -8.604 1.00 0.00 H new ATOM 0 HA ALA A 71 1.697 -4.027 -10.635 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -0.244 -2.894 -11.741 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -0.735 -4.429 -10.986 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -1.110 -2.884 -10.186 1.00 0.00 H new ATOM 1001 N LEU A 72 0.895 -1.268 -8.984 1.00 0.00 N ATOM 1002 CA LEU A 72 1.226 0.137 -8.732 1.00 0.00 C ATOM 1003 C LEU A 72 2.550 0.299 -7.961 1.00 0.00 C ATOM 1004 O LEU A 72 3.316 1.217 -8.270 1.00 0.00 O ATOM 1005 CB LEU A 72 0.030 0.782 -8.001 1.00 0.00 C ATOM 1006 CG LEU A 72 -1.155 1.231 -8.885 1.00 0.00 C ATOM 1007 CD1 LEU A 72 -1.536 0.348 -10.073 1.00 0.00 C ATOM 1008 CD2 LEU A 72 -2.409 1.351 -8.016 1.00 0.00 C ATOM 0 H LEU A 72 0.105 -1.594 -8.427 1.00 0.00 H new ATOM 0 HA LEU A 72 1.393 0.651 -9.679 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -0.344 0.071 -7.264 1.00 0.00 H new ATOM 0 HB3 LEU A 72 0.394 1.650 -7.451 1.00 0.00 H new ATOM 0 HG LEU A 72 -0.798 2.167 -9.315 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -2.383 0.790 -10.598 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -0.688 0.268 -10.754 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -1.809 -0.645 -9.716 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -3.250 1.668 -8.633 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -2.633 0.384 -7.565 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -2.238 2.087 -7.230 1.00 0.00 H new ATOM 1020 N LEU A 73 2.877 -0.602 -7.026 1.00 0.00 N ATOM 1021 CA LEU A 73 4.185 -0.634 -6.352 1.00 0.00 C ATOM 1022 C LEU A 73 5.329 -1.018 -7.303 1.00 0.00 C ATOM 1023 O LEU A 73 6.432 -0.474 -7.205 1.00 0.00 O ATOM 1024 CB LEU A 73 4.134 -1.605 -5.155 1.00 0.00 C ATOM 1025 CG LEU A 73 3.270 -1.111 -3.976 1.00 0.00 C ATOM 1026 CD1 LEU A 73 3.064 -2.228 -2.946 1.00 0.00 C ATOM 1027 CD2 LEU A 73 3.868 0.091 -3.242 1.00 0.00 C ATOM 0 H LEU A 73 2.239 -1.334 -6.713 1.00 0.00 H new ATOM 0 HA LEU A 73 4.394 0.376 -5.998 1.00 0.00 H new ATOM 0 HB2 LEU A 73 3.747 -2.565 -5.497 1.00 0.00 H new ATOM 0 HB3 LEU A 73 5.149 -1.779 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 73 2.324 -0.806 -4.425 1.00 0.00 H new ATOM 0 HD11 LEU A 73 2.452 -1.857 -2.124 1.00 0.00 H new ATOM 0 HD12 LEU A 73 2.562 -3.072 -3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 73 4.031 -2.551 -2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 73 3.208 0.384 -2.426 1.00 0.00 H new ATOM 0 HD22 LEU A 73 4.845 -0.177 -2.840 1.00 0.00 H new ATOM 0 HD23 LEU A 73 3.978 0.924 -3.937 1.00 0.00 H new ATOM 1039 N ALA A 74 5.061 -1.899 -8.273 1.00 0.00 N ATOM 1040 CA ALA A 74 5.976 -2.217 -9.369 1.00 0.00 C ATOM 1041 C ALA A 74 6.012 -1.140 -10.491 1.00 0.00 C ATOM 1042 O ALA A 74 6.739 -1.292 -11.473 1.00 0.00 O ATOM 1043 CB ALA A 74 5.620 -3.609 -9.901 1.00 0.00 C ATOM 0 H ALA A 74 4.185 -2.419 -8.317 1.00 0.00 H new ATOM 0 HA ALA A 74 6.994 -2.218 -8.980 1.00 0.00 H new ATOM 0 HB1 ALA A 74 6.291 -3.868 -10.720 1.00 0.00 H new ATOM 0 HB2 ALA A 74 5.725 -4.342 -9.101 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.591 -3.609 -10.260 1.00 0.00 H new ATOM 1049 N GLY A 75 5.229 -0.057 -10.369 1.00 0.00 N ATOM 1050 CA GLY A 75 5.167 1.062 -11.322 1.00 0.00 C ATOM 1051 C GLY A 75 4.386 0.787 -12.619 1.00 0.00 C ATOM 1052 O GLY A 75 4.383 1.633 -13.520 1.00 0.00 O ATOM 0 H GLY A 75 4.600 0.068 -9.576 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.715 1.918 -10.821 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.185 1.348 -11.586 1.00 0.00 H new