USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 382 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 THR OG1 : rot 180:sc= -0.817 USER MOD Set 1.2: A 18 GLN : amide:sc= 0.258 K(o=-0.56,f=-5.5!) USER MOD Single : A 24 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -0.0158 X(o=-0.016,f=-0.0096) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= 0.892 (180deg=0.261) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.151) USER MOD Single : A 57 ASN : amide:sc= -0.0884 K(o=-0.088,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 189 N PHE A 14 -10.883 2.007 -1.854 1.00 0.00 N ATOM 190 CA PHE A 14 -10.774 1.326 -0.569 1.00 0.00 C ATOM 191 C PHE A 14 -11.643 2.008 0.484 1.00 0.00 C ATOM 192 O PHE A 14 -11.804 3.229 0.477 1.00 0.00 O ATOM 193 CB PHE A 14 -9.316 1.299 -0.104 1.00 0.00 C ATOM 194 CG PHE A 14 -8.384 0.658 -1.092 1.00 0.00 C ATOM 195 CD1 PHE A 14 -7.850 1.393 -2.138 1.00 0.00 C ATOM 196 CD2 PHE A 14 -8.042 -0.679 -0.975 1.00 0.00 C ATOM 197 CE1 PHE A 14 -6.992 0.805 -3.049 1.00 0.00 C ATOM 198 CE2 PHE A 14 -7.184 -1.273 -1.882 1.00 0.00 C ATOM 199 CZ PHE A 14 -6.658 -0.529 -2.920 1.00 0.00 C ATOM 0 HA PHE A 14 -11.126 0.303 -0.698 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.985 2.320 0.087 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.255 0.762 0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.107 2.437 -2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -8.451 -1.265 -0.165 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.583 1.388 -3.861 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.926 -2.317 -1.779 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.987 -0.990 -3.630 1.00 0.00 H new ATOM 209 N THR A 15 -12.201 1.211 1.389 1.00 0.00 N ATOM 210 CA THR A 15 -13.055 1.736 2.447 1.00 0.00 C ATOM 211 C THR A 15 -12.239 2.502 3.482 1.00 0.00 C ATOM 212 O THR A 15 -11.016 2.378 3.538 1.00 0.00 O ATOM 213 CB THR A 15 -13.831 0.608 3.154 1.00 0.00 C ATOM 214 OG1 THR A 15 -12.938 -0.454 3.508 1.00 0.00 O ATOM 215 CG2 THR A 15 -14.938 0.070 2.261 1.00 0.00 C ATOM 0 H THR A 15 -12.077 0.199 1.411 1.00 0.00 H new ATOM 0 HA THR A 15 -13.765 2.414 1.973 1.00 0.00 H new ATOM 0 HB THR A 15 -14.282 1.019 4.057 1.00 0.00 H new ATOM 0 HG1 THR A 15 -13.439 -1.166 3.958 1.00 0.00 H new ATOM 0 HG21 THR A 15 -15.472 -0.725 2.782 1.00 0.00 H new ATOM 0 HG22 THR A 15 -15.632 0.874 2.018 1.00 0.00 H new ATOM 0 HG23 THR A 15 -14.505 -0.325 1.342 1.00 0.00 H new ATOM 223 N ASP A 16 -12.924 3.294 4.300 1.00 0.00 N ATOM 224 CA ASP A 16 -12.263 4.080 5.335 1.00 0.00 C ATOM 225 C ASP A 16 -11.395 3.191 6.222 1.00 0.00 C ATOM 226 O ASP A 16 -10.238 3.509 6.491 1.00 0.00 O ATOM 227 CB ASP A 16 -13.298 4.815 6.187 1.00 0.00 C ATOM 228 CG ASP A 16 -14.450 3.919 6.600 1.00 0.00 C ATOM 229 OD1 ASP A 16 -15.381 3.738 5.787 1.00 0.00 O ATOM 230 OD2 ASP A 16 -14.420 3.399 7.734 1.00 0.00 O ATOM 0 H ASP A 16 -13.937 3.409 4.266 1.00 0.00 H new ATOM 0 HA ASP A 16 -11.621 4.812 4.845 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.814 5.213 7.079 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -13.686 5.666 5.628 1.00 0.00 H new ATOM 235 N GLU A 17 -11.965 2.077 6.672 1.00 0.00 N ATOM 236 CA GLU A 17 -11.243 1.144 7.529 1.00 0.00 C ATOM 237 C GLU A 17 -9.990 0.622 6.832 1.00 0.00 C ATOM 238 O GLU A 17 -8.895 0.661 7.391 1.00 0.00 O ATOM 239 CB GLU A 17 -12.147 -0.027 7.921 1.00 0.00 C ATOM 240 CG GLU A 17 -11.414 -1.149 8.636 1.00 0.00 C ATOM 241 CD GLU A 17 -12.320 -1.945 9.556 1.00 0.00 C ATOM 242 OE1 GLU A 17 -13.197 -2.670 9.041 1.00 0.00 O ATOM 243 OE2 GLU A 17 -12.152 -1.843 10.789 1.00 0.00 O ATOM 0 H GLU A 17 -12.923 1.799 6.458 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.941 1.678 8.430 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.946 0.341 8.564 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.619 -0.427 7.024 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.974 -1.819 7.897 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.592 -0.729 9.216 1.00 0.00 H new ATOM 250 N GLN A 18 -10.162 0.133 5.608 1.00 0.00 N ATOM 251 CA GLN A 18 -9.045 -0.399 4.835 1.00 0.00 C ATOM 252 C GLN A 18 -7.912 0.618 4.745 1.00 0.00 C ATOM 253 O GLN A 18 -6.746 0.284 4.960 1.00 0.00 O ATOM 254 CB GLN A 18 -9.509 -0.787 3.430 1.00 0.00 C ATOM 255 CG GLN A 18 -10.421 -2.004 3.405 1.00 0.00 C ATOM 256 CD GLN A 18 -11.031 -2.249 2.039 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.899 -1.427 1.132 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.703 -3.383 1.885 1.00 0.00 N ATOM 0 H GLN A 18 -11.063 0.094 5.131 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.673 -1.287 5.346 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.032 0.058 2.983 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.635 -0.985 2.810 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.854 -2.884 3.709 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.218 -1.871 4.136 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.787 -4.036 2.664 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -12.135 -3.602 0.987 1.00 0.00 H new ATOM 267 N LEU A 19 -8.262 1.860 4.428 1.00 0.00 N ATOM 268 CA LEU A 19 -7.274 2.926 4.310 1.00 0.00 C ATOM 269 C LEU A 19 -6.652 3.245 5.665 1.00 0.00 C ATOM 270 O LEU A 19 -5.436 3.392 5.781 1.00 0.00 O ATOM 271 CB LEU A 19 -7.919 4.184 3.724 1.00 0.00 C ATOM 272 CG LEU A 19 -8.379 4.086 2.269 1.00 0.00 C ATOM 273 CD1 LEU A 19 -9.383 5.183 1.951 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.186 4.163 1.326 1.00 0.00 C ATOM 0 H LEU A 19 -9.222 2.153 4.248 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.485 2.583 3.640 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.779 4.447 4.339 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.206 5.005 3.804 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.868 3.122 2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.699 5.097 0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -10.251 5.082 2.603 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.920 6.157 2.110 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.532 4.092 0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.669 5.112 1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.502 3.341 1.537 1.00 0.00 H new ATOM 286 N GLU A 20 -7.495 3.348 6.688 1.00 0.00 N ATOM 287 CA GLU A 20 -7.026 3.648 8.036 1.00 0.00 C ATOM 288 C GLU A 20 -5.894 2.709 8.440 1.00 0.00 C ATOM 289 O GLU A 20 -4.811 3.153 8.820 1.00 0.00 O ATOM 290 CB GLU A 20 -8.178 3.535 9.037 1.00 0.00 C ATOM 291 CG GLU A 20 -7.755 3.755 10.480 1.00 0.00 C ATOM 292 CD GLU A 20 -8.920 3.681 11.447 1.00 0.00 C ATOM 293 OE1 GLU A 20 -9.406 2.560 11.704 1.00 0.00 O ATOM 294 OE2 GLU A 20 -9.345 4.743 11.947 1.00 0.00 O ATOM 0 H GLU A 20 -8.505 3.228 6.609 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.647 4.670 8.042 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.946 4.263 8.777 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.631 2.548 8.947 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.011 3.007 10.755 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.275 4.729 10.569 1.00 0.00 H new ATOM 301 N ALA A 21 -6.153 1.408 8.354 1.00 0.00 N ATOM 302 CA ALA A 21 -5.156 0.405 8.709 1.00 0.00 C ATOM 303 C ALA A 21 -3.884 0.581 7.886 1.00 0.00 C ATOM 304 O ALA A 21 -2.780 0.618 8.431 1.00 0.00 O ATOM 305 CB ALA A 21 -5.722 -0.994 8.516 1.00 0.00 C ATOM 0 H ALA A 21 -7.045 1.024 8.042 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.900 0.539 9.760 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.967 -1.732 8.785 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.598 -1.123 9.152 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.007 -1.130 7.473 1.00 0.00 H new ATOM 311 N LEU A 22 -4.045 0.688 6.572 1.00 0.00 N ATOM 312 CA LEU A 22 -2.909 0.859 5.673 1.00 0.00 C ATOM 313 C LEU A 22 -2.066 2.062 6.084 1.00 0.00 C ATOM 314 O LEU A 22 -0.897 1.919 6.443 1.00 0.00 O ATOM 315 CB LEU A 22 -3.394 1.031 4.233 1.00 0.00 C ATOM 316 CG LEU A 22 -4.048 -0.195 3.594 1.00 0.00 C ATOM 317 CD1 LEU A 22 -4.729 0.182 2.288 1.00 0.00 C ATOM 318 CD2 LEU A 22 -3.016 -1.289 3.363 1.00 0.00 C ATOM 0 H LEU A 22 -4.951 0.659 6.105 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.289 -0.035 5.737 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.108 1.854 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.544 1.327 3.618 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.807 -0.576 4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.188 -0.703 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.497 0.931 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.991 0.589 1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.498 -2.154 2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.235 -0.918 2.699 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.574 -1.580 4.316 1.00 0.00 H new ATOM 330 N GLU A 23 -2.668 3.246 6.032 1.00 0.00 N ATOM 331 CA GLU A 23 -1.972 4.474 6.400 1.00 0.00 C ATOM 332 C GLU A 23 -1.366 4.357 7.796 1.00 0.00 C ATOM 333 O GLU A 23 -0.330 4.953 8.086 1.00 0.00 O ATOM 334 CB GLU A 23 -2.929 5.666 6.345 1.00 0.00 C ATOM 335 CG GLU A 23 -3.011 6.318 4.975 1.00 0.00 C ATOM 336 CD GLU A 23 -3.993 7.473 4.937 1.00 0.00 C ATOM 337 OE1 GLU A 23 -3.622 8.581 5.377 1.00 0.00 O ATOM 338 OE2 GLU A 23 -5.132 7.269 4.467 1.00 0.00 O ATOM 0 H GLU A 23 -3.636 3.381 5.739 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.165 4.633 5.684 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.925 5.336 6.641 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.610 6.411 7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.023 6.677 4.688 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.306 5.571 4.238 1.00 0.00 H new ATOM 345 N ASN A 24 -2.023 3.586 8.657 1.00 0.00 N ATOM 346 CA ASN A 24 -1.551 3.392 10.023 1.00 0.00 C ATOM 347 C ASN A 24 -0.273 2.559 10.044 1.00 0.00 C ATOM 348 O ASN A 24 0.556 2.696 10.945 1.00 0.00 O ATOM 349 CB ASN A 24 -2.631 2.712 10.866 1.00 0.00 C ATOM 350 CG ASN A 24 -3.562 3.709 11.528 1.00 0.00 C ATOM 351 OD1 ASN A 24 -3.139 4.787 11.946 1.00 0.00 O ATOM 352 ND2 ASN A 24 -4.837 3.353 11.627 1.00 0.00 N ATOM 0 H ASN A 24 -2.883 3.086 8.433 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.332 4.372 10.448 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.212 2.041 10.234 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.157 2.098 11.632 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.510 3.983 12.063 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.144 2.449 11.267 1.00 0.00 H new ATOM 359 N LEU A 25 -0.120 1.696 9.046 1.00 0.00 N ATOM 360 CA LEU A 25 1.057 0.839 8.949 1.00 0.00 C ATOM 361 C LEU A 25 2.176 1.538 8.182 1.00 0.00 C ATOM 362 O LEU A 25 3.320 1.583 8.637 1.00 0.00 O ATOM 363 CB LEU A 25 0.698 -0.479 8.261 1.00 0.00 C ATOM 364 CG LEU A 25 1.876 -1.354 7.831 1.00 0.00 C ATOM 365 CD1 LEU A 25 2.620 -1.882 9.047 1.00 0.00 C ATOM 366 CD2 LEU A 25 1.395 -2.503 6.957 1.00 0.00 C ATOM 0 H LEU A 25 -0.796 1.571 8.292 1.00 0.00 H new ATOM 0 HA LEU A 25 1.408 0.630 9.959 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.068 -1.058 8.936 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.098 -0.254 7.380 1.00 0.00 H new ATOM 0 HG LEU A 25 2.564 -0.743 7.247 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.455 -2.503 8.722 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.997 -1.045 9.634 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.942 -2.478 9.658 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.246 -3.115 6.660 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.686 -3.114 7.516 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.907 -2.104 6.068 1.00 0.00 H new ATOM 378 N PHE A 26 1.839 2.083 7.018 1.00 0.00 N ATOM 379 CA PHE A 26 2.815 2.780 6.189 1.00 0.00 C ATOM 380 C PHE A 26 3.405 3.975 6.933 1.00 0.00 C ATOM 381 O PHE A 26 4.580 4.302 6.767 1.00 0.00 O ATOM 382 CB PHE A 26 2.166 3.247 4.884 1.00 0.00 C ATOM 383 CG PHE A 26 3.055 4.129 4.055 1.00 0.00 C ATOM 384 CD1 PHE A 26 4.098 3.589 3.320 1.00 0.00 C ATOM 385 CD2 PHE A 26 2.847 5.498 4.010 1.00 0.00 C ATOM 386 CE1 PHE A 26 4.918 4.399 2.557 1.00 0.00 C ATOM 387 CE2 PHE A 26 3.663 6.313 3.248 1.00 0.00 C ATOM 388 CZ PHE A 26 4.700 5.762 2.520 1.00 0.00 C ATOM 0 H PHE A 26 0.897 2.055 6.627 1.00 0.00 H new ATOM 0 HA PHE A 26 3.621 2.084 5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.883 2.374 4.296 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.248 3.786 5.117 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.272 2.523 3.343 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.038 5.934 4.577 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.729 3.966 1.990 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.490 7.379 3.222 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.339 6.396 1.923 1.00 0.00 H new ATOM 398 N GLN A 27 2.581 4.621 7.751 1.00 0.00 N ATOM 399 CA GLN A 27 3.021 5.780 8.519 1.00 0.00 C ATOM 400 C GLN A 27 4.090 5.386 9.533 1.00 0.00 C ATOM 401 O GLN A 27 5.128 6.039 9.639 1.00 0.00 O ATOM 402 CB GLN A 27 1.833 6.424 9.236 1.00 0.00 C ATOM 403 CG GLN A 27 1.005 7.334 8.344 1.00 0.00 C ATOM 404 CD GLN A 27 1.681 8.666 8.082 1.00 0.00 C ATOM 405 OE1 GLN A 27 1.621 9.579 8.907 1.00 0.00 O ATOM 406 NE2 GLN A 27 2.329 8.785 6.929 1.00 0.00 N ATOM 0 H GLN A 27 1.606 4.362 7.899 1.00 0.00 H new ATOM 0 HA GLN A 27 3.452 6.502 7.826 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.191 5.639 9.636 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.200 6.999 10.086 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.817 6.833 7.394 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.035 7.508 8.810 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.353 8.003 6.275 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.802 9.658 6.698 1.00 0.00 H new ATOM 415 N GLU A 28 3.829 4.316 10.277 1.00 0.00 N ATOM 416 CA GLU A 28 4.769 3.837 11.283 1.00 0.00 C ATOM 417 C GLU A 28 6.030 3.280 10.629 1.00 0.00 C ATOM 418 O GLU A 28 7.136 3.446 11.143 1.00 0.00 O ATOM 419 CB GLU A 28 4.115 2.763 12.154 1.00 0.00 C ATOM 420 CG GLU A 28 3.544 1.600 11.360 1.00 0.00 C ATOM 421 CD GLU A 28 3.079 0.460 12.246 1.00 0.00 C ATOM 422 OE1 GLU A 28 2.598 0.738 13.364 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.196 -0.708 11.821 1.00 0.00 O ATOM 0 H GLU A 28 2.974 3.764 10.202 1.00 0.00 H new ATOM 0 HA GLU A 28 5.050 4.682 11.911 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.852 2.382 12.861 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.317 3.219 12.740 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.706 1.952 10.758 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.301 1.231 10.668 1.00 0.00 H new ATOM 430 N THR A 29 5.854 2.616 9.491 1.00 0.00 N ATOM 431 CA THR A 29 6.976 2.032 8.766 1.00 0.00 C ATOM 432 C THR A 29 6.814 2.216 7.262 1.00 0.00 C ATOM 433 O THR A 29 5.739 1.982 6.709 1.00 0.00 O ATOM 434 CB THR A 29 7.124 0.530 9.076 1.00 0.00 C ATOM 435 OG1 THR A 29 8.339 0.030 8.506 1.00 0.00 O ATOM 436 CG2 THR A 29 5.941 -0.254 8.528 1.00 0.00 C ATOM 0 H THR A 29 4.945 2.469 9.051 1.00 0.00 H new ATOM 0 HA THR A 29 7.873 2.554 9.098 1.00 0.00 H new ATOM 0 HB THR A 29 7.153 0.405 10.158 1.00 0.00 H new ATOM 0 HG1 THR A 29 8.427 -0.925 8.709 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.067 -1.312 8.759 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.021 0.110 8.985 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.886 -0.122 7.447 1.00 0.00 H new ATOM 444 N LYS A 30 7.889 2.635 6.603 1.00 0.00 N ATOM 445 CA LYS A 30 7.868 2.849 5.160 1.00 0.00 C ATOM 446 C LYS A 30 7.711 1.526 4.417 1.00 0.00 C ATOM 447 O LYS A 30 6.932 1.424 3.469 1.00 0.00 O ATOM 448 CB LYS A 30 9.151 3.550 4.709 1.00 0.00 C ATOM 449 CG LYS A 30 9.096 5.062 4.842 1.00 0.00 C ATOM 450 CD LYS A 30 8.175 5.680 3.803 1.00 0.00 C ATOM 451 CE LYS A 30 8.224 7.200 3.848 1.00 0.00 C ATOM 452 NZ LYS A 30 7.138 7.814 3.035 1.00 0.00 N ATOM 0 H LYS A 30 8.786 2.833 7.045 1.00 0.00 H new ATOM 0 HA LYS A 30 7.013 3.483 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.988 3.172 5.297 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.350 3.292 3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.750 5.328 5.841 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.099 5.475 4.732 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.462 5.335 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.153 5.343 3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.138 7.536 4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.191 7.543 3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.938 8.771 3.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.437 7.868 2.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.279 7.232 3.107 1.00 0.00 H new ATOM 466 N TYR A 31 8.454 0.515 4.853 1.00 0.00 N ATOM 467 CA TYR A 31 8.398 -0.801 4.228 1.00 0.00 C ATOM 468 C TYR A 31 8.057 -1.877 5.254 1.00 0.00 C ATOM 469 O TYR A 31 8.901 -2.315 6.036 1.00 0.00 O ATOM 470 CB TYR A 31 9.732 -1.126 3.555 1.00 0.00 C ATOM 471 CG TYR A 31 10.173 -0.086 2.550 1.00 0.00 C ATOM 472 CD1 TYR A 31 9.800 -0.179 1.215 1.00 0.00 C ATOM 473 CD2 TYR A 31 10.964 0.990 2.936 1.00 0.00 C ATOM 474 CE1 TYR A 31 10.201 0.769 0.294 1.00 0.00 C ATOM 475 CE2 TYR A 31 11.368 1.943 2.022 1.00 0.00 C ATOM 476 CZ TYR A 31 10.984 1.828 0.702 1.00 0.00 C ATOM 477 OH TYR A 31 11.386 2.775 -0.212 1.00 0.00 O ATOM 0 H TYR A 31 9.103 0.582 5.637 1.00 0.00 H new ATOM 0 HA TYR A 31 7.613 -0.784 3.472 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.501 -1.227 4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.651 -2.091 3.055 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.186 -1.007 0.892 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.268 1.082 3.968 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.903 0.681 -0.740 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.981 2.774 2.339 1.00 0.00 H new ATOM 0 HH TYR A 31 11.931 3.454 0.238 1.00 0.00 H new ATOM 487 N PRO A 32 6.789 -2.315 5.253 1.00 0.00 N ATOM 488 CA PRO A 32 6.306 -3.346 6.176 1.00 0.00 C ATOM 489 C PRO A 32 6.885 -4.722 5.862 1.00 0.00 C ATOM 490 O PRO A 32 7.628 -4.887 4.894 1.00 0.00 O ATOM 491 CB PRO A 32 4.792 -3.340 5.954 1.00 0.00 C ATOM 492 CG PRO A 32 4.614 -2.821 4.569 1.00 0.00 C ATOM 493 CD PRO A 32 5.729 -1.837 4.349 1.00 0.00 C ATOM 0 HA PRO A 32 6.600 -3.142 7.205 1.00 0.00 H new ATOM 0 HB2 PRO A 32 4.373 -4.341 6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 32 4.288 -2.705 6.682 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.658 -3.630 3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.642 -2.341 4.454 1.00 0.00 H new ATOM 0 HD2 PRO A 32 6.060 -1.830 3.310 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.421 -0.820 4.593 1.00 0.00 H new ATOM 501 N ASP A 33 6.539 -5.705 6.685 1.00 0.00 N ATOM 502 CA ASP A 33 7.023 -7.068 6.494 1.00 0.00 C ATOM 503 C ASP A 33 5.875 -8.007 6.139 1.00 0.00 C ATOM 504 O ASP A 33 4.713 -7.603 6.116 1.00 0.00 O ATOM 505 CB ASP A 33 7.731 -7.562 7.757 1.00 0.00 C ATOM 506 CG ASP A 33 8.663 -8.725 7.481 1.00 0.00 C ATOM 507 OD1 ASP A 33 9.133 -8.848 6.331 1.00 0.00 O ATOM 508 OD2 ASP A 33 8.922 -9.513 8.415 1.00 0.00 O ATOM 0 H ASP A 33 5.925 -5.584 7.491 1.00 0.00 H new ATOM 0 HA ASP A 33 7.733 -7.063 5.667 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.299 -6.742 8.196 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.986 -7.864 8.493 1.00 0.00 H new ATOM 513 N VAL A 34 6.210 -9.263 5.861 1.00 0.00 N ATOM 514 CA VAL A 34 5.208 -10.261 5.506 1.00 0.00 C ATOM 515 C VAL A 34 4.285 -10.556 6.684 1.00 0.00 C ATOM 516 O VAL A 34 3.086 -10.765 6.509 1.00 0.00 O ATOM 517 CB VAL A 34 5.863 -11.574 5.040 1.00 0.00 C ATOM 518 CG1 VAL A 34 6.739 -12.154 6.140 1.00 0.00 C ATOM 519 CG2 VAL A 34 4.802 -12.576 4.609 1.00 0.00 C ATOM 0 H VAL A 34 7.168 -9.614 5.875 1.00 0.00 H new ATOM 0 HA VAL A 34 4.624 -9.845 4.685 1.00 0.00 H new ATOM 0 HB VAL A 34 6.496 -11.357 4.180 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.193 -13.082 5.792 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.522 -11.440 6.396 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.130 -12.356 7.021 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.283 -13.498 4.283 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.141 -12.789 5.449 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.221 -12.159 3.786 1.00 0.00 H new ATOM 529 N GLY A 35 4.855 -10.572 7.885 1.00 0.00 N ATOM 530 CA GLY A 35 4.070 -10.842 9.075 1.00 0.00 C ATOM 531 C GLY A 35 3.001 -9.794 9.315 1.00 0.00 C ATOM 532 O GLY A 35 1.893 -10.113 9.748 1.00 0.00 O ATOM 0 H GLY A 35 5.846 -10.403 8.055 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.600 -11.821 8.982 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.731 -10.887 9.940 1.00 0.00 H new ATOM 536 N THR A 36 3.333 -8.538 9.035 1.00 0.00 N ATOM 537 CA THR A 36 2.395 -7.439 9.226 1.00 0.00 C ATOM 538 C THR A 36 1.418 -7.342 8.060 1.00 0.00 C ATOM 539 O THR A 36 0.221 -7.129 8.257 1.00 0.00 O ATOM 540 CB THR A 36 3.129 -6.093 9.378 1.00 0.00 C ATOM 541 OG1 THR A 36 4.089 -6.177 10.438 1.00 0.00 O ATOM 542 CG2 THR A 36 2.145 -4.969 9.665 1.00 0.00 C ATOM 0 H THR A 36 4.245 -8.256 8.675 1.00 0.00 H new ATOM 0 HA THR A 36 1.844 -7.650 10.143 1.00 0.00 H new ATOM 0 HB THR A 36 3.641 -5.875 8.441 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.553 -5.319 10.528 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.687 -4.029 9.768 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.434 -4.890 8.843 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.609 -5.182 10.590 1.00 0.00 H new ATOM 550 N ARG A 37 1.935 -7.500 6.846 1.00 0.00 N ATOM 551 CA ARG A 37 1.107 -7.430 5.648 1.00 0.00 C ATOM 552 C ARG A 37 0.058 -8.538 5.646 1.00 0.00 C ATOM 553 O ARG A 37 -1.128 -8.282 5.441 1.00 0.00 O ATOM 554 CB ARG A 37 1.977 -7.534 4.394 1.00 0.00 C ATOM 555 CG ARG A 37 2.760 -6.268 4.088 1.00 0.00 C ATOM 556 CD ARG A 37 3.389 -6.322 2.705 1.00 0.00 C ATOM 557 NE ARG A 37 4.710 -6.943 2.728 1.00 0.00 N ATOM 558 CZ ARG A 37 5.329 -7.394 1.643 1.00 0.00 C ATOM 559 NH1 ARG A 37 4.750 -7.294 0.455 1.00 0.00 N ATOM 560 NH2 ARG A 37 6.531 -7.947 1.745 1.00 0.00 N ATOM 0 H ARG A 37 2.923 -7.677 6.666 1.00 0.00 H new ATOM 0 HA ARG A 37 0.594 -6.468 5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.675 -8.362 4.514 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.342 -7.773 3.541 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.098 -5.405 4.154 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.539 -6.131 4.838 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.738 -6.880 2.032 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.470 -5.312 2.304 1.00 0.00 H new ATOM 0 HE ARG A 37 5.184 -7.036 3.627 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.826 -6.870 0.372 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.228 -7.641 -0.376 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.980 -8.026 2.657 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.006 -8.293 0.911 1.00 0.00 H new ATOM 574 N GLU A 38 0.504 -9.769 5.876 1.00 0.00 N ATOM 575 CA GLU A 38 -0.397 -10.915 5.899 1.00 0.00 C ATOM 576 C GLU A 38 -1.561 -10.673 6.856 1.00 0.00 C ATOM 577 O GLU A 38 -2.725 -10.803 6.477 1.00 0.00 O ATOM 578 CB GLU A 38 0.361 -12.179 6.311 1.00 0.00 C ATOM 579 CG GLU A 38 1.133 -12.824 5.172 1.00 0.00 C ATOM 580 CD GLU A 38 0.237 -13.599 4.225 1.00 0.00 C ATOM 581 OE1 GLU A 38 -0.484 -12.958 3.433 1.00 0.00 O ATOM 582 OE2 GLU A 38 0.258 -14.846 4.278 1.00 0.00 O ATOM 0 H GLU A 38 1.483 -9.998 6.049 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.797 -11.050 4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.055 -11.931 7.114 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.348 -12.902 6.714 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.663 -12.052 4.614 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.887 -13.495 5.583 1.00 0.00 H new ATOM 589 N GLN A 39 -1.237 -10.321 8.096 1.00 0.00 N ATOM 590 CA GLN A 39 -2.256 -10.062 9.106 1.00 0.00 C ATOM 591 C GLN A 39 -3.118 -8.865 8.716 1.00 0.00 C ATOM 592 O GLN A 39 -4.344 -8.964 8.654 1.00 0.00 O ATOM 593 CB GLN A 39 -1.602 -9.813 10.467 1.00 0.00 C ATOM 594 CG GLN A 39 -1.414 -11.076 11.291 1.00 0.00 C ATOM 595 CD GLN A 39 -2.675 -11.486 12.027 1.00 0.00 C ATOM 596 OE1 GLN A 39 -3.174 -10.755 12.883 1.00 0.00 O ATOM 597 NE2 GLN A 39 -3.197 -12.661 11.697 1.00 0.00 N ATOM 0 H GLN A 39 -0.278 -10.209 8.425 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.897 -10.941 9.173 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.631 -9.341 10.314 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.213 -9.109 11.031 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.099 -11.889 10.636 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.612 -10.919 12.012 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.750 -13.235 10.982 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.045 -12.990 12.159 1.00 0.00 H new ATOM 606 N LEU A 40 -2.469 -7.736 8.455 1.00 0.00 N ATOM 607 CA LEU A 40 -3.177 -6.519 8.071 1.00 0.00 C ATOM 608 C LEU A 40 -4.186 -6.803 6.963 1.00 0.00 C ATOM 609 O LEU A 40 -5.320 -6.327 7.007 1.00 0.00 O ATOM 610 CB LEU A 40 -2.183 -5.452 7.609 1.00 0.00 C ATOM 611 CG LEU A 40 -2.773 -4.077 7.292 1.00 0.00 C ATOM 612 CD1 LEU A 40 -2.780 -3.200 8.534 1.00 0.00 C ATOM 613 CD2 LEU A 40 -1.994 -3.408 6.169 1.00 0.00 C ATOM 0 H LEU A 40 -1.455 -7.637 8.502 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.717 -6.151 8.944 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.425 -5.330 8.383 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.673 -5.820 6.719 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.803 -4.212 6.962 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.203 -2.226 8.289 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.382 -3.673 9.310 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.759 -3.072 8.895 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.428 -2.431 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.954 -3.285 6.471 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.041 -4.028 5.274 1.00 0.00 H new ATOM 625 N ALA A 41 -3.767 -7.583 5.972 1.00 0.00 N ATOM 626 CA ALA A 41 -4.636 -7.934 4.856 1.00 0.00 C ATOM 627 C ALA A 41 -5.955 -8.519 5.349 1.00 0.00 C ATOM 628 O ALA A 41 -7.014 -7.916 5.178 1.00 0.00 O ATOM 629 CB ALA A 41 -3.934 -8.916 3.930 1.00 0.00 C ATOM 0 H ALA A 41 -2.831 -7.984 5.920 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.859 -7.023 4.301 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.594 -9.170 3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -3.022 -8.462 3.542 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.682 -9.821 4.483 1.00 0.00 H new ATOM 635 N ARG A 42 -5.882 -9.696 5.961 1.00 0.00 N ATOM 636 CA ARG A 42 -7.072 -10.363 6.477 1.00 0.00 C ATOM 637 C ARG A 42 -7.828 -9.455 7.443 1.00 0.00 C ATOM 638 O ARG A 42 -9.050 -9.541 7.564 1.00 0.00 O ATOM 639 CB ARG A 42 -6.687 -11.666 7.181 1.00 0.00 C ATOM 640 CG ARG A 42 -6.340 -12.795 6.225 1.00 0.00 C ATOM 641 CD ARG A 42 -6.434 -14.151 6.907 1.00 0.00 C ATOM 642 NE ARG A 42 -7.785 -14.430 7.387 1.00 0.00 N ATOM 643 CZ ARG A 42 -8.208 -14.125 8.609 1.00 0.00 C ATOM 644 NH1 ARG A 42 -7.391 -13.535 9.469 1.00 0.00 N ATOM 645 NH2 ARG A 42 -9.452 -14.411 8.971 1.00 0.00 N ATOM 0 H ARG A 42 -5.012 -10.207 6.112 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.724 -10.592 5.634 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.834 -11.478 7.833 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.512 -11.982 7.819 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.015 -12.769 5.369 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.331 -12.650 5.839 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -6.130 -14.930 6.208 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -5.738 -14.184 7.745 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.439 -14.884 6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.434 -13.314 9.194 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.719 -13.302 10.406 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -10.084 -14.865 8.311 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -9.777 -14.177 9.909 1.00 0.00 H new ATOM 659 N LYS A 43 -7.094 -8.586 8.128 1.00 0.00 N ATOM 660 CA LYS A 43 -7.694 -7.661 9.082 1.00 0.00 C ATOM 661 C LYS A 43 -8.588 -6.650 8.371 1.00 0.00 C ATOM 662 O LYS A 43 -9.639 -6.267 8.885 1.00 0.00 O ATOM 663 CB LYS A 43 -6.604 -6.929 9.869 1.00 0.00 C ATOM 664 CG LYS A 43 -7.119 -5.738 10.658 1.00 0.00 C ATOM 665 CD LYS A 43 -8.105 -6.165 11.732 1.00 0.00 C ATOM 666 CE LYS A 43 -8.219 -5.121 12.832 1.00 0.00 C ATOM 667 NZ LYS A 43 -9.417 -5.345 13.688 1.00 0.00 N ATOM 0 H LYS A 43 -6.081 -8.503 8.040 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.307 -8.239 9.774 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.130 -7.631 10.555 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.834 -6.590 9.177 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.281 -5.216 11.119 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.600 -5.032 9.981 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.084 -6.330 11.283 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.787 -7.115 12.162 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.321 -5.145 13.450 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.272 -4.128 12.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.459 -4.613 14.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.276 -5.297 13.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.354 -6.282 14.134 1.00 0.00 H new ATOM 681 N VAL A 44 -8.164 -6.222 7.186 1.00 0.00 N ATOM 682 CA VAL A 44 -8.928 -5.257 6.404 1.00 0.00 C ATOM 683 C VAL A 44 -9.726 -5.950 5.305 1.00 0.00 C ATOM 684 O VAL A 44 -10.260 -5.299 4.406 1.00 0.00 O ATOM 685 CB VAL A 44 -8.008 -4.199 5.765 1.00 0.00 C ATOM 686 CG1 VAL A 44 -7.242 -3.441 6.838 1.00 0.00 C ATOM 687 CG2 VAL A 44 -7.054 -4.850 4.776 1.00 0.00 C ATOM 0 H VAL A 44 -7.296 -6.528 6.747 1.00 0.00 H new ATOM 0 HA VAL A 44 -9.614 -4.764 7.092 1.00 0.00 H new ATOM 0 HB VAL A 44 -8.626 -3.485 5.221 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.597 -2.698 6.369 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -7.946 -2.942 7.504 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -6.633 -4.139 7.412 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -6.412 -4.088 4.334 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.440 -5.586 5.294 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -7.626 -5.343 3.990 1.00 0.00 H new ATOM 697 N HIS A 45 -9.805 -7.275 5.384 1.00 0.00 N ATOM 698 CA HIS A 45 -10.540 -8.057 4.396 1.00 0.00 C ATOM 699 C HIS A 45 -9.959 -7.854 3.000 1.00 0.00 C ATOM 700 O HIS A 45 -10.692 -7.614 2.040 1.00 0.00 O ATOM 701 CB HIS A 45 -12.019 -7.671 4.407 1.00 0.00 C ATOM 702 CG HIS A 45 -12.728 -8.049 5.671 1.00 0.00 C ATOM 703 ND1 HIS A 45 -12.914 -9.357 6.067 1.00 0.00 N ATOM 704 CD2 HIS A 45 -13.295 -7.282 6.631 1.00 0.00 C ATOM 705 CE1 HIS A 45 -13.568 -9.378 7.215 1.00 0.00 C ATOM 706 NE2 HIS A 45 -13.810 -8.132 7.579 1.00 0.00 N ATOM 0 H HIS A 45 -9.369 -7.829 6.121 1.00 0.00 H new ATOM 0 HA HIS A 45 -10.445 -9.110 4.659 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -12.106 -6.595 4.259 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -12.517 -8.150 3.564 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.335 -6.203 6.648 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -13.856 -10.263 7.762 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -14.300 -7.847 8.427 1.00 0.00 H new ATOM 715 N LEU A 46 -8.638 -7.950 2.895 1.00 0.00 N ATOM 716 CA LEU A 46 -7.958 -7.776 1.616 1.00 0.00 C ATOM 717 C LEU A 46 -6.898 -8.854 1.411 1.00 0.00 C ATOM 718 O LEU A 46 -6.659 -9.679 2.294 1.00 0.00 O ATOM 719 CB LEU A 46 -7.313 -6.391 1.543 1.00 0.00 C ATOM 720 CG LEU A 46 -8.274 -5.202 1.565 1.00 0.00 C ATOM 721 CD1 LEU A 46 -7.508 -3.900 1.744 1.00 0.00 C ATOM 722 CD2 LEU A 46 -9.105 -5.163 0.290 1.00 0.00 C ATOM 0 H LEU A 46 -8.017 -8.147 3.680 1.00 0.00 H new ATOM 0 HA LEU A 46 -8.700 -7.867 0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.622 -6.289 2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.719 -6.336 0.630 1.00 0.00 H new ATOM 0 HG LEU A 46 -8.950 -5.322 2.412 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -8.208 -3.065 1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.958 -3.928 2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.808 -3.773 0.918 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.783 -4.310 0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.445 -5.068 -0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.683 -6.083 0.204 1.00 0.00 H new ATOM 734 N ARG A 47 -6.266 -8.841 0.243 1.00 0.00 N ATOM 735 CA ARG A 47 -5.230 -9.816 -0.077 1.00 0.00 C ATOM 736 C ARG A 47 -3.841 -9.205 0.075 1.00 0.00 C ATOM 737 O ARG A 47 -3.557 -8.141 -0.475 1.00 0.00 O ATOM 738 CB ARG A 47 -5.416 -10.339 -1.502 1.00 0.00 C ATOM 739 CG ARG A 47 -6.813 -10.869 -1.780 1.00 0.00 C ATOM 740 CD ARG A 47 -6.913 -12.358 -1.484 1.00 0.00 C ATOM 741 NE ARG A 47 -6.968 -12.628 -0.050 1.00 0.00 N ATOM 742 CZ ARG A 47 -7.314 -13.803 0.464 1.00 0.00 C ATOM 743 NH1 ARG A 47 -7.633 -14.811 -0.335 1.00 0.00 N ATOM 744 NH2 ARG A 47 -7.340 -13.971 1.780 1.00 0.00 N ATOM 0 H ARG A 47 -6.453 -8.166 -0.498 1.00 0.00 H new ATOM 0 HA ARG A 47 -5.320 -10.647 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.194 -9.537 -2.206 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.692 -11.133 -1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -7.537 -10.327 -1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.072 -10.686 -2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.804 -12.764 -1.964 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.055 -12.872 -1.917 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.728 -11.873 0.592 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.613 -14.686 -1.347 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.898 -15.712 0.062 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -7.094 -13.198 2.398 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.606 -14.874 2.174 1.00 0.00 H new ATOM 758 N GLU A 48 -2.980 -9.884 0.826 1.00 0.00 N ATOM 759 CA GLU A 48 -1.621 -9.406 1.051 1.00 0.00 C ATOM 760 C GLU A 48 -1.074 -8.714 -0.194 1.00 0.00 C ATOM 761 O GLU A 48 -0.474 -7.643 -0.108 1.00 0.00 O ATOM 762 CB GLU A 48 -0.706 -10.568 1.445 1.00 0.00 C ATOM 763 CG GLU A 48 0.443 -10.158 2.351 1.00 0.00 C ATOM 764 CD GLU A 48 1.672 -9.726 1.576 1.00 0.00 C ATOM 765 OE1 GLU A 48 1.514 -9.238 0.437 1.00 0.00 O ATOM 766 OE2 GLU A 48 2.792 -9.875 2.108 1.00 0.00 O ATOM 0 H GLU A 48 -3.199 -10.766 1.289 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.649 -8.682 1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.299 -11.332 1.948 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.300 -11.023 0.541 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.119 -9.341 2.995 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.703 -10.993 3.002 1.00 0.00 H new ATOM 773 N GLU A 49 -1.287 -9.335 -1.350 1.00 0.00 N ATOM 774 CA GLU A 49 -0.814 -8.779 -2.613 1.00 0.00 C ATOM 775 C GLU A 49 -1.356 -7.368 -2.823 1.00 0.00 C ATOM 776 O GLU A 49 -0.623 -6.462 -3.223 1.00 0.00 O ATOM 777 CB GLU A 49 -1.233 -9.677 -3.779 1.00 0.00 C ATOM 778 CG GLU A 49 -2.734 -9.885 -3.878 1.00 0.00 C ATOM 779 CD GLU A 49 -3.123 -10.790 -5.032 1.00 0.00 C ATOM 780 OE1 GLU A 49 -3.031 -12.025 -4.873 1.00 0.00 O ATOM 781 OE2 GLU A 49 -3.518 -10.263 -6.092 1.00 0.00 O ATOM 0 H GLU A 49 -1.783 -10.222 -1.438 1.00 0.00 H new ATOM 0 HA GLU A 49 0.274 -8.729 -2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -0.873 -9.240 -4.711 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -0.747 -10.647 -3.673 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.100 -10.314 -2.945 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.224 -8.919 -3.998 1.00 0.00 H new ATOM 788 N LYS A 50 -2.644 -7.188 -2.551 1.00 0.00 N ATOM 789 CA LYS A 50 -3.286 -5.889 -2.709 1.00 0.00 C ATOM 790 C LYS A 50 -2.742 -4.887 -1.695 1.00 0.00 C ATOM 791 O LYS A 50 -2.451 -3.740 -2.035 1.00 0.00 O ATOM 792 CB LYS A 50 -4.802 -6.023 -2.547 1.00 0.00 C ATOM 793 CG LYS A 50 -5.469 -6.787 -3.678 1.00 0.00 C ATOM 794 CD LYS A 50 -5.892 -5.860 -4.805 1.00 0.00 C ATOM 795 CE LYS A 50 -5.997 -6.603 -6.128 1.00 0.00 C ATOM 796 NZ LYS A 50 -6.571 -5.745 -7.201 1.00 0.00 N ATOM 0 H LYS A 50 -3.264 -7.927 -2.220 1.00 0.00 H new ATOM 0 HA LYS A 50 -3.065 -5.522 -3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.015 -6.527 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.242 -5.028 -2.483 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -4.782 -7.540 -4.064 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.341 -7.317 -3.295 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.854 -5.407 -4.564 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.172 -5.047 -4.899 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -5.008 -6.949 -6.430 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.619 -7.489 -5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.626 -6.287 -8.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.524 -5.435 -6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -5.964 -4.913 -7.342 1.00 0.00 H new ATOM 810 N VAL A 51 -2.608 -5.328 -0.448 1.00 0.00 N ATOM 811 CA VAL A 51 -2.097 -4.470 0.615 1.00 0.00 C ATOM 812 C VAL A 51 -0.826 -3.751 0.177 1.00 0.00 C ATOM 813 O VAL A 51 -0.658 -2.558 0.429 1.00 0.00 O ATOM 814 CB VAL A 51 -1.803 -5.276 1.894 1.00 0.00 C ATOM 815 CG1 VAL A 51 -1.174 -4.386 2.954 1.00 0.00 C ATOM 816 CG2 VAL A 51 -3.075 -5.925 2.418 1.00 0.00 C ATOM 0 H VAL A 51 -2.846 -6.274 -0.149 1.00 0.00 H new ATOM 0 HA VAL A 51 -2.872 -3.734 0.828 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.093 -6.066 1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -0.974 -4.973 3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -0.239 -3.973 2.574 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -1.857 -3.573 3.199 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -2.849 -6.491 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -3.810 -5.153 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -3.479 -6.597 1.661 1.00 0.00 H new ATOM 826 N GLU A 52 0.067 -4.485 -0.479 1.00 0.00 N ATOM 827 CA GLU A 52 1.324 -3.917 -0.952 1.00 0.00 C ATOM 828 C GLU A 52 1.075 -2.868 -2.032 1.00 0.00 C ATOM 829 O GLU A 52 1.705 -1.811 -2.044 1.00 0.00 O ATOM 830 CB GLU A 52 2.236 -5.019 -1.496 1.00 0.00 C ATOM 831 CG GLU A 52 3.568 -4.505 -2.015 1.00 0.00 C ATOM 832 CD GLU A 52 4.550 -4.199 -0.902 1.00 0.00 C ATOM 833 OE1 GLU A 52 4.426 -3.123 -0.280 1.00 0.00 O ATOM 834 OE2 GLU A 52 5.443 -5.036 -0.652 1.00 0.00 O ATOM 0 H GLU A 52 -0.057 -5.474 -0.695 1.00 0.00 H new ATOM 0 HA GLU A 52 1.815 -3.434 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 52 2.420 -5.749 -0.708 1.00 0.00 H new ATOM 0 HB3 GLU A 52 1.719 -5.542 -2.301 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.003 -5.247 -2.684 1.00 0.00 H new ATOM 0 HG3 GLU A 52 3.400 -3.603 -2.604 1.00 0.00 H new ATOM 841 N VAL A 53 0.152 -3.170 -2.939 1.00 0.00 N ATOM 842 CA VAL A 53 -0.182 -2.254 -4.024 1.00 0.00 C ATOM 843 C VAL A 53 -0.357 -0.831 -3.507 1.00 0.00 C ATOM 844 O VAL A 53 0.275 0.102 -4.002 1.00 0.00 O ATOM 845 CB VAL A 53 -1.471 -2.688 -4.748 1.00 0.00 C ATOM 846 CG1 VAL A 53 -1.839 -1.684 -5.830 1.00 0.00 C ATOM 847 CG2 VAL A 53 -1.307 -4.081 -5.336 1.00 0.00 C ATOM 0 H VAL A 53 -0.378 -4.042 -2.944 1.00 0.00 H new ATOM 0 HA VAL A 53 0.649 -2.282 -4.729 1.00 0.00 H new ATOM 0 HB VAL A 53 -2.283 -2.718 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -2.752 -2.007 -6.331 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.000 -0.705 -5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -1.030 -1.620 -6.557 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -2.227 -4.372 -5.844 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -0.483 -4.080 -6.050 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -1.094 -4.791 -4.537 1.00 0.00 H new ATOM 857 N TRP A 54 -1.219 -0.671 -2.509 1.00 0.00 N ATOM 858 CA TRP A 54 -1.477 0.639 -1.924 1.00 0.00 C ATOM 859 C TRP A 54 -0.174 1.332 -1.543 1.00 0.00 C ATOM 860 O TRP A 54 0.023 2.512 -1.835 1.00 0.00 O ATOM 861 CB TRP A 54 -2.376 0.504 -0.694 1.00 0.00 C ATOM 862 CG TRP A 54 -2.815 1.821 -0.131 1.00 0.00 C ATOM 863 CD1 TRP A 54 -3.896 2.560 -0.520 1.00 0.00 C ATOM 864 CD2 TRP A 54 -2.182 2.557 0.922 1.00 0.00 C ATOM 865 NE1 TRP A 54 -3.973 3.710 0.228 1.00 0.00 N ATOM 866 CE2 TRP A 54 -2.933 3.732 1.120 1.00 0.00 C ATOM 867 CE3 TRP A 54 -1.054 2.337 1.718 1.00 0.00 C ATOM 868 CZ2 TRP A 54 -2.591 4.681 2.079 1.00 0.00 C ATOM 869 CZ3 TRP A 54 -0.716 3.280 2.669 1.00 0.00 C ATOM 870 CH2 TRP A 54 -1.483 4.440 2.844 1.00 0.00 C ATOM 0 H TRP A 54 -1.751 -1.433 -2.088 1.00 0.00 H new ATOM 0 HA TRP A 54 -1.985 1.248 -2.671 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -3.257 -0.081 -0.959 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -1.843 -0.053 0.077 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.588 2.281 -1.301 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -4.689 4.431 0.134 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.457 1.446 1.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -3.180 5.576 2.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.154 3.121 3.288 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.194 5.158 3.598 1.00 0.00 H new ATOM 881 N PHE A 55 0.716 0.591 -0.889 1.00 0.00 N ATOM 882 CA PHE A 55 2.001 1.135 -0.468 1.00 0.00 C ATOM 883 C PHE A 55 2.773 1.694 -1.659 1.00 0.00 C ATOM 884 O PHE A 55 3.398 2.751 -1.569 1.00 0.00 O ATOM 885 CB PHE A 55 2.831 0.056 0.230 1.00 0.00 C ATOM 886 CG PHE A 55 2.515 -0.093 1.691 1.00 0.00 C ATOM 887 CD1 PHE A 55 1.303 -0.626 2.100 1.00 0.00 C ATOM 888 CD2 PHE A 55 3.429 0.300 2.655 1.00 0.00 C ATOM 889 CE1 PHE A 55 1.008 -0.764 3.444 1.00 0.00 C ATOM 890 CE2 PHE A 55 3.140 0.164 4.000 1.00 0.00 C ATOM 891 CZ PHE A 55 1.928 -0.368 4.395 1.00 0.00 C ATOM 0 H PHE A 55 0.570 -0.387 -0.640 1.00 0.00 H new ATOM 0 HA PHE A 55 1.810 1.948 0.232 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.664 -0.899 -0.269 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.889 0.293 0.118 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.580 -0.937 1.360 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.378 0.717 2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.060 -1.181 3.750 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.862 0.474 4.742 1.00 0.00 H new ATOM 0 HZ PHE A 55 1.700 -0.474 5.445 1.00 0.00 H new ATOM 901 N LYS A 56 2.724 0.977 -2.777 1.00 0.00 N ATOM 902 CA LYS A 56 3.417 1.400 -3.988 1.00 0.00 C ATOM 903 C LYS A 56 2.911 2.760 -4.458 1.00 0.00 C ATOM 904 O LYS A 56 3.693 3.688 -4.658 1.00 0.00 O ATOM 905 CB LYS A 56 3.227 0.363 -5.097 1.00 0.00 C ATOM 906 CG LYS A 56 4.294 -0.718 -5.109 1.00 0.00 C ATOM 907 CD LYS A 56 3.901 -1.899 -4.237 1.00 0.00 C ATOM 908 CE LYS A 56 4.520 -3.194 -4.741 1.00 0.00 C ATOM 909 NZ LYS A 56 5.853 -3.447 -4.128 1.00 0.00 N ATOM 0 H LYS A 56 2.211 0.100 -2.869 1.00 0.00 H new ATOM 0 HA LYS A 56 4.479 1.487 -3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.249 -0.105 -4.982 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.226 0.871 -6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 56 4.457 -1.058 -6.132 1.00 0.00 H new ATOM 0 HG3 LYS A 56 5.238 -0.303 -4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 56 4.220 -1.717 -3.211 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.815 -1.995 -4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.853 -4.027 -4.517 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.621 -3.150 -5.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.127 -4.437 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.559 -2.817 -4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.805 -3.264 -3.105 1.00 0.00 H new ATOM 923 N ASN A 57 1.598 2.871 -4.630 1.00 0.00 N ATOM 924 CA ASN A 57 0.988 4.119 -5.075 1.00 0.00 C ATOM 925 C ASN A 57 1.418 5.282 -4.186 1.00 0.00 C ATOM 926 O ASN A 57 1.743 6.364 -4.677 1.00 0.00 O ATOM 927 CB ASN A 57 -0.537 3.996 -5.069 1.00 0.00 C ATOM 928 CG ASN A 57 -1.071 3.365 -6.340 1.00 0.00 C ATOM 929 OD1 ASN A 57 -0.355 3.244 -7.335 1.00 0.00 O ATOM 930 ND2 ASN A 57 -2.335 2.959 -6.314 1.00 0.00 N ATOM 0 H ASN A 57 0.936 2.112 -4.468 1.00 0.00 H new ATOM 0 HA ASN A 57 1.326 4.317 -6.092 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.847 3.398 -4.212 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -0.978 4.985 -4.944 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.749 2.527 -7.140 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.892 3.079 -5.468 1.00 0.00 H new ATOM 937 N ARG A 58 1.420 5.051 -2.878 1.00 0.00 N ATOM 938 CA ARG A 58 1.810 6.079 -1.921 1.00 0.00 C ATOM 939 C ARG A 58 3.289 6.424 -2.066 1.00 0.00 C ATOM 940 O ARG A 58 3.657 7.593 -2.176 1.00 0.00 O ATOM 941 CB ARG A 58 1.521 5.613 -0.493 1.00 0.00 C ATOM 942 CG ARG A 58 0.049 5.669 -0.119 1.00 0.00 C ATOM 943 CD ARG A 58 -0.321 7.014 0.486 1.00 0.00 C ATOM 944 NE ARG A 58 -1.754 7.280 0.395 1.00 0.00 N ATOM 945 CZ ARG A 58 -2.361 7.662 -0.723 1.00 0.00 C ATOM 946 NH1 ARG A 58 -1.663 7.822 -1.839 1.00 0.00 N ATOM 947 NH2 ARG A 58 -3.669 7.884 -0.726 1.00 0.00 N ATOM 0 H ARG A 58 1.156 4.161 -2.456 1.00 0.00 H new ATOM 0 HA ARG A 58 1.224 6.974 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.878 4.590 -0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 58 2.088 6.231 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.560 5.487 -1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -0.177 4.874 0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.014 7.038 1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.228 7.805 -0.026 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.320 7.166 1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.657 7.652 -1.840 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -2.132 8.115 -2.696 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.209 7.761 0.131 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.135 8.177 -1.585 1.00 0.00 H new