USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 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 Single : A 15 THR OG1 : rot -122:sc= 0.0194 USER MOD Single : A 18 GLN :FLIP amide:sc= -2.54! C(o=-4!,f=-2.5!) USER MOD Single : A 24 GLN : amide:sc= -0.0303 K(o=-0.03,f=-0.89) USER MOD Single : A 25 TYR OH : rot 158:sc= 1.24 USER MOD Single : A 29 ASN : amide:sc= -0.245 K(o=-0.25,f=-3.5!) USER MOD Single : A 30 ASN : amide:sc= -0.37 X(o=-0.37,f=-0.29) USER MOD Single : A 31 SER OG : rot 180:sc= -0.94 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc=-0.00616 K(o=-0.0062,f=-1.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -120:sc= -4.52! (180deg=-8.02!) USER MOD Single : A 43 LYS NZ :NH3+ -119:sc= 0.256 (180deg=-2) USER MOD Single : A 44 SER OG : rot -65:sc= 0.15 USER MOD Single : A 48 GLN :FLIP amide:sc= -1.06 F(o=-2.6,f=-1.1) USER MOD Single : A 49 LYS NZ :NH3+ -147:sc= -0.458 (180deg=-1.86!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=-0.0048) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot 78:sc= 0.363 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.251 -1.258 -7.658 1.00 0.00 N ATOM 208 CA THR A 15 -7.454 -0.737 -7.022 1.00 0.00 C ATOM 209 C THR A 15 -7.139 -0.143 -5.654 1.00 0.00 C ATOM 210 O THR A 15 -6.016 -0.252 -5.163 1.00 0.00 O ATOM 211 CB THR A 15 -8.523 -1.834 -6.859 1.00 0.00 C ATOM 212 OG1 THR A 15 -9.740 -1.262 -6.366 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.044 -2.919 -5.907 1.00 0.00 C ATOM 0 HA THR A 15 -7.843 0.045 -7.674 1.00 0.00 H new ATOM 0 HB THR A 15 -8.703 -2.284 -7.835 1.00 0.00 H new ATOM 0 HG1 THR A 15 -9.986 -1.695 -5.522 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.816 -3.682 -5.808 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.134 -3.372 -6.300 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.839 -2.481 -4.930 1.00 0.00 H new ATOM 221 N ASP A 16 -8.138 0.485 -5.043 1.00 0.00 N ATOM 222 CA ASP A 16 -7.968 1.095 -3.730 1.00 0.00 C ATOM 223 C ASP A 16 -7.780 0.029 -2.655 1.00 0.00 C ATOM 224 O ASP A 16 -7.121 0.264 -1.642 1.00 0.00 O ATOM 225 CB ASP A 16 -9.175 1.971 -3.391 1.00 0.00 C ATOM 226 CG ASP A 16 -9.120 3.323 -4.076 1.00 0.00 C ATOM 227 OD1 ASP A 16 -8.746 3.369 -5.266 1.00 0.00 O ATOM 228 OD2 ASP A 16 -9.451 4.334 -3.422 1.00 0.00 O ATOM 0 H ASP A 16 -9.074 0.585 -5.436 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.074 1.717 -3.759 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.089 1.455 -3.685 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.224 2.115 -2.312 1.00 0.00 H new ATOM 233 N ASP A 17 -8.363 -1.143 -2.883 1.00 0.00 N ATOM 234 CA ASP A 17 -8.260 -2.246 -1.935 1.00 0.00 C ATOM 235 C ASP A 17 -6.888 -2.907 -2.017 1.00 0.00 C ATOM 236 O ASP A 17 -6.463 -3.592 -1.088 1.00 0.00 O ATOM 237 CB ASP A 17 -9.355 -3.280 -2.201 1.00 0.00 C ATOM 238 CG ASP A 17 -10.688 -2.639 -2.536 1.00 0.00 C ATOM 239 OD1 ASP A 17 -10.927 -2.356 -3.728 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.491 -2.419 -1.605 1.00 0.00 O ATOM 0 H ASP A 17 -8.912 -1.353 -3.717 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.389 -1.842 -0.931 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.049 -3.926 -3.024 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.471 -3.916 -1.323 1.00 0.00 H new ATOM 245 N GLN A 18 -6.202 -2.697 -3.136 1.00 0.00 N ATOM 246 CA GLN A 18 -4.879 -3.274 -3.340 1.00 0.00 C ATOM 247 C GLN A 18 -3.787 -2.284 -2.949 1.00 0.00 C ATOM 248 O GLN A 18 -2.761 -2.666 -2.384 1.00 0.00 O ATOM 249 CB GLN A 18 -4.703 -3.697 -4.799 1.00 0.00 C ATOM 250 CG GLN A 18 -5.548 -4.898 -5.191 1.00 0.00 C ATOM 251 CD GLN A 18 -5.649 -5.075 -6.693 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.680 -4.532 -7.420 1.00 0.00 O flip ATOM 253 NE2 GLN A 18 -6.588 -5.693 -7.195 1.00 0.00 N flip ATOM 0 H GLN A 18 -6.541 -2.132 -3.915 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.792 -4.153 -2.702 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.958 -2.857 -5.445 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.653 -3.929 -4.977 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.119 -5.798 -4.751 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.549 -4.785 -4.774 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.311 -6.094 -6.598 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.642 -5.804 -8.208 1.00 0.00 H new ATOM 262 N LEU A 19 -4.013 -1.011 -3.254 1.00 0.00 N ATOM 263 CA LEU A 19 -3.047 0.035 -2.936 1.00 0.00 C ATOM 264 C LEU A 19 -2.820 0.126 -1.430 1.00 0.00 C ATOM 265 O LEU A 19 -1.681 0.102 -0.962 1.00 0.00 O ATOM 266 CB LEU A 19 -3.532 1.384 -3.472 1.00 0.00 C ATOM 267 CG LEU A 19 -2.695 2.602 -3.080 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.346 2.572 -3.782 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.439 3.888 -3.406 1.00 0.00 C ATOM 0 H LEU A 19 -4.856 -0.678 -3.721 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.101 -0.220 -3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.569 1.328 -4.560 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.553 1.544 -3.127 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.522 2.568 -2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.765 3.447 -3.491 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.808 1.668 -3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.497 2.580 -4.861 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.828 4.744 -3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.643 3.929 -4.476 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.380 3.914 -2.856 1.00 0.00 H new ATOM 281 N ARG A 20 -3.910 0.228 -0.677 1.00 0.00 N ATOM 282 CA ARG A 20 -3.829 0.321 0.775 1.00 0.00 C ATOM 283 C ARG A 20 -2.816 -0.677 1.329 1.00 0.00 C ATOM 284 O ARG A 20 -1.955 -0.322 2.133 1.00 0.00 O ATOM 285 CB ARG A 20 -5.203 0.069 1.401 1.00 0.00 C ATOM 286 CG ARG A 20 -5.695 -1.359 1.235 1.00 0.00 C ATOM 287 CD ARG A 20 -7.147 -1.501 1.666 1.00 0.00 C ATOM 288 NE ARG A 20 -7.310 -1.314 3.105 1.00 0.00 N ATOM 289 CZ ARG A 20 -8.486 -1.118 3.692 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.595 -1.083 2.966 1.00 0.00 N ATOM 291 NH2 ARG A 20 -8.554 -0.956 5.007 1.00 0.00 N ATOM 0 H ARG A 20 -4.860 0.248 -1.049 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.499 1.328 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.158 0.308 2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.928 0.748 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.592 -1.662 0.193 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.072 -2.031 1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.756 -0.771 1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.514 -2.488 1.385 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.476 -1.335 3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.547 -1.207 1.955 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.496 -0.932 3.419 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -7.703 -0.982 5.569 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.457 -0.806 5.456 1.00 0.00 H new ATOM 305 N VAL A 21 -2.926 -1.928 0.892 1.00 0.00 N ATOM 306 CA VAL A 21 -2.020 -2.977 1.343 1.00 0.00 C ATOM 307 C VAL A 21 -0.565 -2.574 1.133 1.00 0.00 C ATOM 308 O VAL A 21 0.308 -2.922 1.929 1.00 0.00 O ATOM 309 CB VAL A 21 -2.286 -4.303 0.605 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.285 -5.364 1.038 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.712 -4.772 0.850 1.00 0.00 C ATOM 0 H VAL A 21 -3.634 -2.239 0.226 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.204 -3.119 2.408 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.162 -4.135 -0.465 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.488 -6.294 0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.275 -5.027 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.375 -5.532 2.111 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.882 -5.710 0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.866 -4.924 1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.410 -4.018 0.486 1.00 0.00 H new ATOM 321 N LEU A 22 -0.310 -1.838 0.057 1.00 0.00 N ATOM 322 CA LEU A 22 1.041 -1.386 -0.259 1.00 0.00 C ATOM 323 C LEU A 22 1.400 -0.141 0.547 1.00 0.00 C ATOM 324 O LEU A 22 2.576 0.157 0.754 1.00 0.00 O ATOM 325 CB LEU A 22 1.165 -1.093 -1.755 1.00 0.00 C ATOM 326 CG LEU A 22 0.421 -2.046 -2.690 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.323 -1.456 -4.088 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.111 -3.402 -2.729 1.00 0.00 C ATOM 0 H LEU A 22 -1.021 -1.541 -0.612 1.00 0.00 H new ATOM 0 HA LEU A 22 1.736 -2.182 0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.803 -0.081 -1.938 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.222 -1.107 -2.021 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.589 -2.185 -2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.210 -2.149 -4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.216 -0.510 -4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.325 -1.286 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.568 -4.068 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.133 -3.280 -3.088 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.127 -3.831 -1.727 1.00 0.00 H new ATOM 340 N ARG A 23 0.380 0.579 1.000 1.00 0.00 N ATOM 341 CA ARG A 23 0.588 1.791 1.784 1.00 0.00 C ATOM 342 C ARG A 23 0.913 1.450 3.235 1.00 0.00 C ATOM 343 O ARG A 23 1.929 1.891 3.773 1.00 0.00 O ATOM 344 CB ARG A 23 -0.653 2.682 1.724 1.00 0.00 C ATOM 345 CG ARG A 23 -0.746 3.513 0.454 1.00 0.00 C ATOM 346 CD ARG A 23 -0.061 4.861 0.619 1.00 0.00 C ATOM 347 NE ARG A 23 1.377 4.777 0.378 1.00 0.00 N ATOM 348 CZ ARG A 23 2.159 5.839 0.219 1.00 0.00 C ATOM 349 NH1 ARG A 23 1.644 7.060 0.276 1.00 0.00 N ATOM 350 NH2 ARG A 23 3.458 5.682 0.003 1.00 0.00 N ATOM 0 H ARG A 23 -0.599 0.345 0.838 1.00 0.00 H new ATOM 0 HA ARG A 23 1.434 2.329 1.357 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.543 2.057 1.805 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.653 3.350 2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.288 2.969 -0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.793 3.665 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.503 5.579 -0.072 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.238 5.237 1.627 1.00 0.00 H new ATOM 0 HE ARG A 23 1.804 3.852 0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.645 7.185 0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.247 7.874 0.154 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.858 4.745 -0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.057 6.498 -0.119 1.00 0.00 H new ATOM 364 N GLN A 24 0.044 0.664 3.862 1.00 0.00 N ATOM 365 CA GLN A 24 0.239 0.265 5.251 1.00 0.00 C ATOM 366 C GLN A 24 1.679 -0.174 5.495 1.00 0.00 C ATOM 367 O GLN A 24 2.255 0.107 6.546 1.00 0.00 O ATOM 368 CB GLN A 24 -0.721 -0.867 5.618 1.00 0.00 C ATOM 369 CG GLN A 24 -2.167 -0.584 5.243 1.00 0.00 C ATOM 370 CD GLN A 24 -3.155 -1.274 6.164 1.00 0.00 C ATOM 371 OE1 GLN A 24 -2.808 -2.225 6.864 1.00 0.00 O ATOM 372 NE2 GLN A 24 -4.394 -0.797 6.167 1.00 0.00 N ATOM 0 H GLN A 24 -0.802 0.291 3.431 1.00 0.00 H new ATOM 0 HA GLN A 24 0.030 1.128 5.883 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.398 -1.782 5.121 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.662 -1.049 6.691 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.341 0.492 5.270 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.343 -0.910 4.218 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.638 -0.006 5.570 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.102 -1.221 6.766 1.00 0.00 H new ATOM 381 N TYR A 25 2.255 -0.865 4.517 1.00 0.00 N ATOM 382 CA TYR A 25 3.627 -1.345 4.627 1.00 0.00 C ATOM 383 C TYR A 25 4.621 -0.201 4.452 1.00 0.00 C ATOM 384 O TYR A 25 5.609 -0.105 5.179 1.00 0.00 O ATOM 385 CB TYR A 25 3.894 -2.431 3.583 1.00 0.00 C ATOM 386 CG TYR A 25 3.281 -3.769 3.931 1.00 0.00 C ATOM 387 CD1 TYR A 25 1.933 -3.875 4.252 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.049 -4.927 3.939 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.369 -5.095 4.571 1.00 0.00 C ATOM 390 CE2 TYR A 25 3.493 -6.151 4.256 1.00 0.00 C ATOM 391 CZ TYR A 25 2.152 -6.230 4.571 1.00 0.00 C ATOM 392 OH TYR A 25 1.595 -7.447 4.888 1.00 0.00 O ATOM 0 H TYR A 25 1.793 -1.105 3.640 1.00 0.00 H new ATOM 0 HA TYR A 25 3.758 -1.767 5.623 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.504 -2.101 2.620 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.971 -2.554 3.466 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.316 -2.989 4.252 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.099 -4.869 3.693 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.320 -5.160 4.819 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.104 -7.041 4.257 1.00 0.00 H new ATOM 0 HH TYR A 25 2.147 -8.166 4.517 1.00 0.00 H new ATOM 402 N PHE A 26 4.350 0.666 3.481 1.00 0.00 N ATOM 403 CA PHE A 26 5.220 1.804 3.209 1.00 0.00 C ATOM 404 C PHE A 26 5.638 2.492 4.506 1.00 0.00 C ATOM 405 O PHE A 26 6.827 2.642 4.786 1.00 0.00 O ATOM 406 CB PHE A 26 4.513 2.805 2.293 1.00 0.00 C ATOM 407 CG PHE A 26 5.445 3.793 1.651 1.00 0.00 C ATOM 408 CD1 PHE A 26 6.035 3.516 0.429 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.732 4.998 2.272 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.893 4.423 -0.164 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.589 5.909 1.683 1.00 0.00 C ATOM 412 CZ PHE A 26 7.171 5.620 0.464 1.00 0.00 C ATOM 0 H PHE A 26 3.536 0.602 2.870 1.00 0.00 H new ATOM 0 HA PHE A 26 6.116 1.434 2.710 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.982 2.259 1.513 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.764 3.347 2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.822 2.580 -0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.281 5.228 3.226 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.345 4.195 -1.118 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.803 6.846 2.176 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.842 6.330 0.003 1.00 0.00 H new ATOM 422 N ASP A 27 4.651 2.908 5.292 1.00 0.00 N ATOM 423 CA ASP A 27 4.915 3.579 6.560 1.00 0.00 C ATOM 424 C ASP A 27 5.789 2.713 7.461 1.00 0.00 C ATOM 425 O ASP A 27 6.850 3.145 7.915 1.00 0.00 O ATOM 426 CB ASP A 27 3.601 3.911 7.268 1.00 0.00 C ATOM 427 CG ASP A 27 3.776 4.961 8.348 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.588 4.736 9.270 1.00 0.00 O ATOM 429 OD2 ASP A 27 3.100 6.008 8.271 1.00 0.00 O ATOM 0 H ASP A 27 3.661 2.793 5.074 1.00 0.00 H new ATOM 0 HA ASP A 27 5.449 4.506 6.349 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.876 4.265 6.535 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.190 3.003 7.710 1.00 0.00 H new ATOM 434 N ILE A 28 5.337 1.490 7.718 1.00 0.00 N ATOM 435 CA ILE A 28 6.078 0.564 8.566 1.00 0.00 C ATOM 436 C ILE A 28 7.531 0.452 8.118 1.00 0.00 C ATOM 437 O ILE A 28 8.442 0.388 8.942 1.00 0.00 O ATOM 438 CB ILE A 28 5.441 -0.838 8.559 1.00 0.00 C ATOM 439 CG1 ILE A 28 3.999 -0.769 9.068 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.262 -1.797 9.407 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.159 -1.961 8.667 1.00 0.00 C ATOM 0 H ILE A 28 4.461 1.117 7.351 1.00 0.00 H new ATOM 0 HA ILE A 28 6.042 0.965 9.579 1.00 0.00 H new ATOM 0 HB ILE A 28 5.428 -1.210 7.535 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.009 -0.691 10.155 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.531 0.139 8.688 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.799 -2.784 9.392 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.273 -1.864 9.005 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.304 -1.431 10.433 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.150 -1.844 9.062 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.118 -2.028 7.580 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.603 -2.871 9.070 1.00 0.00 H new ATOM 453 N ASN A 29 7.740 0.430 6.805 1.00 0.00 N ATOM 454 CA ASN A 29 9.084 0.327 6.247 1.00 0.00 C ATOM 455 C ASN A 29 9.158 1.002 4.881 1.00 0.00 C ATOM 456 O ASN A 29 8.373 0.699 3.984 1.00 0.00 O ATOM 457 CB ASN A 29 9.497 -1.141 6.126 1.00 0.00 C ATOM 458 CG ASN A 29 10.932 -1.301 5.663 1.00 0.00 C ATOM 459 OD1 ASN A 29 11.676 -0.326 5.563 1.00 0.00 O ATOM 460 ND2 ASN A 29 11.327 -2.537 5.379 1.00 0.00 N ATOM 0 H ASN A 29 6.997 0.482 6.108 1.00 0.00 H new ATOM 0 HA ASN A 29 9.772 0.836 6.922 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.373 -1.631 7.091 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.833 -1.646 5.424 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.282 -2.707 5.063 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.675 -3.316 5.476 1.00 0.00 H new ATOM 467 N ASN A 30 10.109 1.919 4.731 1.00 0.00 N ATOM 468 CA ASN A 30 10.287 2.637 3.475 1.00 0.00 C ATOM 469 C ASN A 30 9.971 1.737 2.284 1.00 0.00 C ATOM 470 O ASN A 30 8.982 1.946 1.581 1.00 0.00 O ATOM 471 CB ASN A 30 11.719 3.165 3.363 1.00 0.00 C ATOM 472 CG ASN A 30 12.268 3.634 4.697 1.00 0.00 C ATOM 473 OD1 ASN A 30 13.378 3.271 5.086 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.490 4.445 5.404 1.00 0.00 N ATOM 0 H ASN A 30 10.768 2.182 5.464 1.00 0.00 H new ATOM 0 HA ASN A 30 9.595 3.479 3.466 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.362 2.381 2.964 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.744 3.991 2.652 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.805 4.793 6.309 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.577 4.720 5.042 1.00 0.00 H new ATOM 481 N SER A 31 10.817 0.736 2.065 1.00 0.00 N ATOM 482 CA SER A 31 10.629 -0.195 0.958 1.00 0.00 C ATOM 483 C SER A 31 10.453 -1.621 1.471 1.00 0.00 C ATOM 484 O SER A 31 11.083 -2.041 2.441 1.00 0.00 O ATOM 485 CB SER A 31 11.821 -0.129 0.001 1.00 0.00 C ATOM 486 OG SER A 31 11.456 -0.556 -1.299 1.00 0.00 O ATOM 0 H SER A 31 11.639 0.549 2.639 1.00 0.00 H new ATOM 0 HA SER A 31 9.725 0.094 0.422 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.201 0.892 -0.042 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.630 -0.755 0.379 1.00 0.00 H new ATOM 0 HG SER A 31 12.235 -0.503 -1.892 1.00 0.00 H new ATOM 492 N PRO A 32 9.575 -2.384 0.804 1.00 0.00 N ATOM 493 CA PRO A 32 9.294 -3.775 1.173 1.00 0.00 C ATOM 494 C PRO A 32 10.470 -4.701 0.880 1.00 0.00 C ATOM 495 O PRO A 32 11.348 -4.372 0.083 1.00 0.00 O ATOM 496 CB PRO A 32 8.095 -4.140 0.294 1.00 0.00 C ATOM 497 CG PRO A 32 8.194 -3.229 -0.881 1.00 0.00 C ATOM 498 CD PRO A 32 8.788 -1.948 -0.363 1.00 0.00 C ATOM 0 HA PRO A 32 9.106 -3.883 2.241 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.132 -5.186 -0.012 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.155 -3.997 0.827 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.821 -3.663 -1.660 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.213 -3.054 -1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.415 -1.464 -1.112 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.016 -1.232 -0.082 1.00 0.00 H new ATOM 506 N SER A 33 10.480 -5.860 1.530 1.00 0.00 N ATOM 507 CA SER A 33 11.550 -6.832 1.342 1.00 0.00 C ATOM 508 C SER A 33 11.050 -8.048 0.567 1.00 0.00 C ATOM 509 O SER A 33 9.860 -8.360 0.584 1.00 0.00 O ATOM 510 CB SER A 33 12.112 -7.272 2.696 1.00 0.00 C ATOM 511 OG SER A 33 11.076 -7.692 3.566 1.00 0.00 O ATOM 0 H SER A 33 9.759 -6.149 2.191 1.00 0.00 H new ATOM 0 HA SER A 33 12.342 -6.356 0.765 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.822 -8.086 2.551 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.661 -6.447 3.151 1.00 0.00 H new ATOM 0 HG SER A 33 11.461 -7.970 4.423 1.00 0.00 H new ATOM 517 N GLU A 34 11.968 -8.728 -0.111 1.00 0.00 N ATOM 518 CA GLU A 34 11.621 -9.909 -0.893 1.00 0.00 C ATOM 519 C GLU A 34 10.520 -10.712 -0.206 1.00 0.00 C ATOM 520 O GLU A 34 9.652 -11.284 -0.864 1.00 0.00 O ATOM 521 CB GLU A 34 12.854 -10.790 -1.104 1.00 0.00 C ATOM 522 CG GLU A 34 13.795 -10.273 -2.179 1.00 0.00 C ATOM 523 CD GLU A 34 15.135 -10.982 -2.171 1.00 0.00 C ATOM 524 OE1 GLU A 34 15.675 -11.221 -1.070 1.00 0.00 O ATOM 525 OE2 GLU A 34 15.645 -11.298 -3.267 1.00 0.00 O ATOM 0 H GLU A 34 12.958 -8.482 -0.135 1.00 0.00 H new ATOM 0 HA GLU A 34 11.252 -9.575 -1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.399 -10.869 -0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 34 12.530 -11.796 -1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 34 13.328 -10.398 -3.156 1.00 0.00 H new ATOM 0 HG3 GLU A 34 13.953 -9.204 -2.035 1.00 0.00 H new ATOM 532 N GLU A 35 10.564 -10.749 1.122 1.00 0.00 N ATOM 533 CA GLU A 35 9.571 -11.483 1.899 1.00 0.00 C ATOM 534 C GLU A 35 8.205 -10.810 1.810 1.00 0.00 C ATOM 535 O GLU A 35 7.189 -11.471 1.598 1.00 0.00 O ATOM 536 CB GLU A 35 10.008 -11.584 3.361 1.00 0.00 C ATOM 537 CG GLU A 35 11.026 -12.683 3.618 1.00 0.00 C ATOM 538 CD GLU A 35 11.864 -12.424 4.855 1.00 0.00 C ATOM 539 OE1 GLU A 35 12.544 -11.378 4.904 1.00 0.00 O ATOM 540 OE2 GLU A 35 11.841 -13.269 5.774 1.00 0.00 O ATOM 0 H GLU A 35 11.276 -10.280 1.682 1.00 0.00 H new ATOM 0 HA GLU A 35 9.490 -12.487 1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.431 -10.629 3.672 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.130 -11.761 3.982 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.507 -13.635 3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.682 -12.775 2.752 1.00 0.00 H new ATOM 547 N GLN A 36 8.190 -9.491 1.975 1.00 0.00 N ATOM 548 CA GLN A 36 6.949 -8.728 1.915 1.00 0.00 C ATOM 549 C GLN A 36 6.456 -8.602 0.477 1.00 0.00 C ATOM 550 O GLN A 36 5.297 -8.893 0.180 1.00 0.00 O ATOM 551 CB GLN A 36 7.150 -7.338 2.521 1.00 0.00 C ATOM 552 CG GLN A 36 7.517 -7.365 3.996 1.00 0.00 C ATOM 553 CD GLN A 36 7.393 -6.005 4.654 1.00 0.00 C ATOM 554 OE1 GLN A 36 7.668 -4.976 4.036 1.00 0.00 O ATOM 555 NE2 GLN A 36 6.976 -5.993 5.914 1.00 0.00 N ATOM 0 H GLN A 36 9.023 -8.929 2.151 1.00 0.00 H new ATOM 0 HA GLN A 36 6.195 -9.263 2.493 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.935 -6.820 1.969 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.235 -6.759 2.393 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.872 -8.075 4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.540 -7.725 4.105 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.759 -6.870 6.388 1.00 0.00 H new ATOM 0 HE22 GLN A 36 6.872 -5.107 6.408 1.00 0.00 H new ATOM 564 N ILE A 37 7.343 -8.166 -0.411 1.00 0.00 N ATOM 565 CA ILE A 37 6.998 -8.002 -1.818 1.00 0.00 C ATOM 566 C ILE A 37 6.247 -9.220 -2.345 1.00 0.00 C ATOM 567 O ILE A 37 5.449 -9.116 -3.277 1.00 0.00 O ATOM 568 CB ILE A 37 8.252 -7.774 -2.682 1.00 0.00 C ATOM 569 CG1 ILE A 37 9.119 -6.667 -2.078 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.856 -7.425 -4.109 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.245 -6.219 -2.984 1.00 0.00 C ATOM 0 H ILE A 37 8.306 -7.920 -0.181 1.00 0.00 H new ATOM 0 HA ILE A 37 6.355 -7.124 -1.885 1.00 0.00 H new ATOM 0 HB ILE A 37 8.834 -8.695 -2.702 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.488 -5.809 -1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.540 -7.019 -1.136 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.753 -7.267 -4.707 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.275 -8.243 -4.536 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.256 -6.515 -4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.818 -5.433 -2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.899 -7.065 -3.197 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.831 -5.836 -3.917 1.00 0.00 H new ATOM 583 N LYS A 38 6.505 -10.375 -1.741 1.00 0.00 N ATOM 584 CA LYS A 38 5.852 -11.614 -2.146 1.00 0.00 C ATOM 585 C LYS A 38 4.556 -11.825 -1.369 1.00 0.00 C ATOM 586 O LYS A 38 3.511 -12.106 -1.953 1.00 0.00 O ATOM 587 CB LYS A 38 6.789 -12.804 -1.928 1.00 0.00 C ATOM 588 CG LYS A 38 6.474 -13.997 -2.814 1.00 0.00 C ATOM 589 CD LYS A 38 7.062 -13.828 -4.205 1.00 0.00 C ATOM 590 CE LYS A 38 6.733 -15.016 -5.097 1.00 0.00 C ATOM 591 NZ LYS A 38 7.281 -14.846 -6.471 1.00 0.00 N ATOM 0 H LYS A 38 7.163 -10.479 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 38 5.612 -11.539 -3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.815 -12.486 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.734 -13.113 -0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.870 -14.905 -2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.394 -14.122 -2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.675 -12.914 -4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.144 -13.714 -4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.138 -15.926 -4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.652 -15.142 -5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.036 -15.676 -7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.875 -13.992 -6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 8.316 -14.751 -6.423 1.00 0.00 H new ATOM 605 N GLU A 39 4.634 -11.686 -0.049 1.00 0.00 N ATOM 606 CA GLU A 39 3.466 -11.861 0.807 1.00 0.00 C ATOM 607 C GLU A 39 2.330 -10.939 0.372 1.00 0.00 C ATOM 608 O GLU A 39 1.156 -11.293 0.476 1.00 0.00 O ATOM 609 CB GLU A 39 3.830 -11.586 2.267 1.00 0.00 C ATOM 610 CG GLU A 39 3.649 -10.134 2.677 1.00 0.00 C ATOM 611 CD GLU A 39 4.042 -9.882 4.120 1.00 0.00 C ATOM 612 OE1 GLU A 39 5.229 -10.078 4.454 1.00 0.00 O ATOM 613 OE2 GLU A 39 3.162 -9.488 4.914 1.00 0.00 O ATOM 0 H GLU A 39 5.492 -11.453 0.450 1.00 0.00 H new ATOM 0 HA GLU A 39 3.130 -12.893 0.713 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.216 -12.216 2.911 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.867 -11.875 2.435 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.248 -9.499 2.025 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.608 -9.847 2.532 1.00 0.00 H new ATOM 620 N MET A 40 2.689 -9.755 -0.113 1.00 0.00 N ATOM 621 CA MET A 40 1.701 -8.783 -0.564 1.00 0.00 C ATOM 622 C MET A 40 1.180 -9.140 -1.952 1.00 0.00 C ATOM 623 O MET A 40 -0.027 -9.152 -2.189 1.00 0.00 O ATOM 624 CB MET A 40 2.307 -7.378 -0.580 1.00 0.00 C ATOM 625 CG MET A 40 2.523 -6.794 0.807 1.00 0.00 C ATOM 626 SD MET A 40 3.228 -5.135 0.760 1.00 0.00 S ATOM 627 CE MET A 40 4.973 -5.513 0.614 1.00 0.00 C ATOM 0 H MET A 40 3.657 -9.446 -0.204 1.00 0.00 H new ATOM 0 HA MET A 40 0.864 -8.803 0.134 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.262 -7.409 -1.105 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.653 -6.715 -1.147 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.571 -6.765 1.337 1.00 0.00 H new ATOM 0 HG3 MET A 40 3.184 -7.450 1.374 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.509 -5.094 1.466 1.00 0.00 H new ATOM 0 HE2 MET A 40 5.111 -6.594 0.595 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.363 -5.082 -0.308 1.00 0.00 H new ATOM 637 N ALA A 41 2.099 -9.431 -2.867 1.00 0.00 N ATOM 638 CA ALA A 41 1.732 -9.790 -4.231 1.00 0.00 C ATOM 639 C ALA A 41 0.539 -10.740 -4.247 1.00 0.00 C ATOM 640 O ALA A 41 -0.258 -10.736 -5.185 1.00 0.00 O ATOM 641 CB ALA A 41 2.918 -10.417 -4.949 1.00 0.00 C ATOM 0 H ALA A 41 3.103 -9.425 -2.688 1.00 0.00 H new ATOM 0 HA ALA A 41 1.444 -8.879 -4.755 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.630 -10.680 -5.967 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.743 -9.705 -4.978 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.232 -11.315 -4.417 1.00 0.00 H new ATOM 647 N ASP A 42 0.424 -11.554 -3.203 1.00 0.00 N ATOM 648 CA ASP A 42 -0.672 -12.510 -3.096 1.00 0.00 C ATOM 649 C ASP A 42 -1.882 -11.876 -2.417 1.00 0.00 C ATOM 650 O ASP A 42 -3.014 -12.019 -2.880 1.00 0.00 O ATOM 651 CB ASP A 42 -0.224 -13.747 -2.317 1.00 0.00 C ATOM 652 CG ASP A 42 -1.104 -14.952 -2.587 1.00 0.00 C ATOM 653 OD1 ASP A 42 -1.494 -15.151 -3.757 1.00 0.00 O ATOM 654 OD2 ASP A 42 -1.404 -15.695 -1.629 1.00 0.00 O ATOM 0 H ASP A 42 1.076 -11.571 -2.419 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.959 -12.810 -4.104 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.806 -13.986 -2.582 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.235 -13.524 -1.250 1.00 0.00 H new ATOM 659 N LYS A 43 -1.636 -11.175 -1.315 1.00 0.00 N ATOM 660 CA LYS A 43 -2.704 -10.519 -0.570 1.00 0.00 C ATOM 661 C LYS A 43 -3.510 -9.594 -1.477 1.00 0.00 C ATOM 662 O LYS A 43 -4.720 -9.442 -1.306 1.00 0.00 O ATOM 663 CB LYS A 43 -2.122 -9.722 0.600 1.00 0.00 C ATOM 664 CG LYS A 43 -1.658 -10.591 1.756 1.00 0.00 C ATOM 665 CD LYS A 43 -0.714 -9.837 2.677 1.00 0.00 C ATOM 666 CE LYS A 43 -0.305 -10.684 3.872 1.00 0.00 C ATOM 667 NZ LYS A 43 0.712 -11.708 3.505 1.00 0.00 N ATOM 0 H LYS A 43 -0.705 -11.047 -0.918 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.370 -11.290 -0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.281 -9.129 0.242 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.875 -9.022 0.962 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.523 -10.936 2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.157 -11.478 1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.175 -9.536 2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.196 -8.924 3.025 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.095 -10.039 4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -1.185 -11.178 4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.330 -12.658 3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.947 -11.618 2.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.570 -11.564 4.074 1.00 0.00 H new ATOM 681 N SER A 44 -2.833 -8.981 -2.442 1.00 0.00 N ATOM 682 CA SER A 44 -3.487 -8.070 -3.374 1.00 0.00 C ATOM 683 C SER A 44 -3.673 -8.728 -4.738 1.00 0.00 C ATOM 684 O SER A 44 -4.710 -8.571 -5.380 1.00 0.00 O ATOM 685 CB SER A 44 -2.670 -6.785 -3.523 1.00 0.00 C ATOM 686 OG SER A 44 -1.531 -6.996 -4.340 1.00 0.00 O ATOM 0 H SER A 44 -1.832 -9.098 -2.599 1.00 0.00 H new ATOM 0 HA SER A 44 -4.470 -7.823 -2.972 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.293 -6.003 -3.957 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.356 -6.434 -2.540 1.00 0.00 H new ATOM 0 HG SER A 44 -0.920 -7.620 -3.895 1.00 0.00 H new ATOM 692 N GLY A 45 -2.657 -9.468 -5.174 1.00 0.00 N ATOM 693 CA GLY A 45 -2.727 -10.140 -6.458 1.00 0.00 C ATOM 694 C GLY A 45 -1.765 -9.553 -7.473 1.00 0.00 C ATOM 695 O GLY A 45 -1.598 -10.094 -8.566 1.00 0.00 O ATOM 0 H GLY A 45 -1.788 -9.614 -4.661 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.506 -11.199 -6.323 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.744 -10.073 -6.845 1.00 0.00 H new ATOM 699 N LEU A 46 -1.132 -8.443 -7.111 1.00 0.00 N ATOM 700 CA LEU A 46 -0.182 -7.780 -7.999 1.00 0.00 C ATOM 701 C LEU A 46 1.169 -8.488 -7.977 1.00 0.00 C ATOM 702 O LEU A 46 1.589 -9.045 -6.963 1.00 0.00 O ATOM 703 CB LEU A 46 -0.010 -6.316 -7.592 1.00 0.00 C ATOM 704 CG LEU A 46 -1.280 -5.465 -7.593 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.186 -4.363 -6.549 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.524 -4.873 -8.974 1.00 0.00 C ATOM 0 H LEU A 46 -1.259 -7.983 -6.210 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.578 -7.825 -9.013 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.422 -6.286 -6.592 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.713 -5.855 -8.265 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.124 -6.107 -7.339 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.099 -3.768 -6.565 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.059 -4.807 -5.562 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.332 -3.723 -6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.432 -4.270 -8.956 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.678 -4.246 -9.256 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.637 -5.678 -9.700 1.00 0.00 H new ATOM 718 N PRO A 47 1.867 -8.466 -9.122 1.00 0.00 N ATOM 719 CA PRO A 47 3.182 -9.099 -9.259 1.00 0.00 C ATOM 720 C PRO A 47 4.263 -8.366 -8.472 1.00 0.00 C ATOM 721 O PRO A 47 4.019 -7.298 -7.913 1.00 0.00 O ATOM 722 CB PRO A 47 3.463 -9.011 -10.762 1.00 0.00 C ATOM 723 CG PRO A 47 2.661 -7.846 -11.229 1.00 0.00 C ATOM 724 CD PRO A 47 1.427 -7.821 -10.371 1.00 0.00 C ATOM 0 HA PRO A 47 3.187 -10.117 -8.869 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.525 -8.865 -10.958 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.167 -9.926 -11.274 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.225 -6.919 -11.128 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.401 -7.948 -12.283 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.079 -6.803 -10.197 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.604 -8.364 -10.835 1.00 0.00 H new ATOM 732 N GLN A 48 5.457 -8.948 -8.433 1.00 0.00 N ATOM 733 CA GLN A 48 6.575 -8.350 -7.713 1.00 0.00 C ATOM 734 C GLN A 48 7.106 -7.127 -8.452 1.00 0.00 C ATOM 735 O GLN A 48 7.499 -6.136 -7.835 1.00 0.00 O ATOM 736 CB GLN A 48 7.696 -9.374 -7.525 1.00 0.00 C ATOM 737 CG GLN A 48 7.379 -10.439 -6.487 1.00 0.00 C ATOM 738 CD GLN A 48 8.623 -11.131 -5.965 1.00 0.00 C ATOM 739 OE1 GLN A 48 8.620 -11.462 -4.679 1.00 0.00 O flip ATOM 740 NE2 GLN A 48 9.575 -11.367 -6.708 1.00 0.00 N flip ATOM 0 H GLN A 48 5.675 -9.833 -8.891 1.00 0.00 H new ATOM 0 HA GLN A 48 6.215 -8.033 -6.734 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.898 -9.858 -8.480 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.608 -8.853 -7.232 1.00 0.00 H new ATOM 0 HG2 GLN A 48 6.845 -9.982 -5.654 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.711 -11.181 -6.925 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.535 -11.095 -7.690 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.404 -11.835 -6.342 1.00 0.00 H new ATOM 749 N LYS A 49 7.116 -7.201 -9.779 1.00 0.00 N ATOM 750 CA LYS A 49 7.599 -6.101 -10.604 1.00 0.00 C ATOM 751 C LYS A 49 6.740 -4.855 -10.406 1.00 0.00 C ATOM 752 O LYS A 49 7.257 -3.742 -10.313 1.00 0.00 O ATOM 753 CB LYS A 49 7.597 -6.504 -12.080 1.00 0.00 C ATOM 754 CG LYS A 49 6.205 -6.678 -12.662 1.00 0.00 C ATOM 755 CD LYS A 49 6.226 -7.541 -13.912 1.00 0.00 C ATOM 756 CE LYS A 49 6.184 -9.022 -13.568 1.00 0.00 C ATOM 757 NZ LYS A 49 7.546 -9.575 -13.331 1.00 0.00 N ATOM 0 H LYS A 49 6.794 -8.013 -10.306 1.00 0.00 H new ATOM 0 HA LYS A 49 8.619 -5.871 -10.298 1.00 0.00 H new ATOM 0 HB2 LYS A 49 8.130 -5.747 -12.655 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.148 -7.437 -12.194 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.552 -7.132 -11.916 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.785 -5.701 -12.901 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.374 -7.289 -14.544 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.125 -7.326 -14.489 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.572 -9.171 -12.679 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.706 -9.570 -14.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.578 -10.566 -13.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.244 -9.019 -13.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.768 -9.527 -12.316 1.00 0.00 H new ATOM 771 N VAL A 50 5.427 -5.051 -10.340 1.00 0.00 N ATOM 772 CA VAL A 50 4.498 -3.944 -10.150 1.00 0.00 C ATOM 773 C VAL A 50 4.693 -3.291 -8.787 1.00 0.00 C ATOM 774 O VAL A 50 4.980 -2.097 -8.695 1.00 0.00 O ATOM 775 CB VAL A 50 3.035 -4.411 -10.279 1.00 0.00 C ATOM 776 CG1 VAL A 50 2.091 -3.383 -9.674 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.687 -4.674 -11.736 1.00 0.00 C ATOM 0 H VAL A 50 4.983 -5.966 -10.415 1.00 0.00 H new ATOM 0 HA VAL A 50 4.710 -3.215 -10.932 1.00 0.00 H new ATOM 0 HB VAL A 50 2.919 -5.344 -9.727 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.063 -3.730 -9.774 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.327 -3.249 -8.618 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.206 -2.433 -10.195 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.650 -5.003 -11.809 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.819 -3.758 -12.312 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.342 -5.450 -12.132 1.00 0.00 H new ATOM 787 N ILE A 51 4.535 -4.081 -7.730 1.00 0.00 N ATOM 788 CA ILE A 51 4.696 -3.580 -6.371 1.00 0.00 C ATOM 789 C ILE A 51 6.022 -2.845 -6.209 1.00 0.00 C ATOM 790 O ILE A 51 6.056 -1.681 -5.809 1.00 0.00 O ATOM 791 CB ILE A 51 4.624 -4.720 -5.338 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.305 -5.482 -5.479 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.776 -4.168 -3.928 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.254 -6.756 -4.665 1.00 0.00 C ATOM 0 H ILE A 51 4.296 -5.071 -7.789 1.00 0.00 H new ATOM 0 HA ILE A 51 3.875 -2.886 -6.192 1.00 0.00 H new ATOM 0 HB ILE A 51 5.444 -5.413 -5.526 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.485 -4.832 -5.174 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.145 -5.725 -6.530 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.723 -4.986 -3.209 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.739 -3.666 -3.836 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.975 -3.456 -3.728 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.291 -7.244 -4.813 1.00 0.00 H new ATOM 0 HD12 ILE A 51 4.053 -7.425 -4.986 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.382 -6.518 -3.609 1.00 0.00 H new ATOM 806 N LYS A 52 7.115 -3.532 -6.524 1.00 0.00 N ATOM 807 CA LYS A 52 8.446 -2.945 -6.418 1.00 0.00 C ATOM 808 C LYS A 52 8.495 -1.582 -7.099 1.00 0.00 C ATOM 809 O LYS A 52 9.032 -0.620 -6.548 1.00 0.00 O ATOM 810 CB LYS A 52 9.488 -3.877 -7.041 1.00 0.00 C ATOM 811 CG LYS A 52 9.940 -4.991 -6.113 1.00 0.00 C ATOM 812 CD LYS A 52 10.997 -5.866 -6.766 1.00 0.00 C ATOM 813 CE LYS A 52 12.396 -5.316 -6.534 1.00 0.00 C ATOM 814 NZ LYS A 52 13.359 -5.799 -7.563 1.00 0.00 N ATOM 0 H LYS A 52 7.105 -4.497 -6.855 1.00 0.00 H new ATOM 0 HA LYS A 52 8.674 -2.811 -5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.074 -4.317 -7.948 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.356 -3.290 -7.340 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.339 -4.561 -5.194 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.082 -5.603 -5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.932 -6.878 -6.366 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.804 -5.934 -7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.365 -4.227 -6.548 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.743 -5.612 -5.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.301 -5.402 -7.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.408 -6.837 -7.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.041 -5.495 -8.506 1.00 0.00 H new ATOM 828 N HIS A 53 7.931 -1.504 -8.300 1.00 0.00 N ATOM 829 CA HIS A 53 7.909 -0.257 -9.056 1.00 0.00 C ATOM 830 C HIS A 53 7.103 0.809 -8.321 1.00 0.00 C ATOM 831 O HIS A 53 7.600 1.904 -8.055 1.00 0.00 O ATOM 832 CB HIS A 53 7.320 -0.489 -10.448 1.00 0.00 C ATOM 833 CG HIS A 53 7.754 0.527 -11.459 1.00 0.00 C ATOM 834 ND1 HIS A 53 6.894 1.450 -12.015 1.00 0.00 N ATOM 835 CD2 HIS A 53 8.967 0.763 -12.012 1.00 0.00 C ATOM 836 CE1 HIS A 53 7.558 2.208 -12.869 1.00 0.00 C ATOM 837 NE2 HIS A 53 8.818 1.813 -12.885 1.00 0.00 N ATOM 0 H HIS A 53 7.483 -2.290 -8.771 1.00 0.00 H new ATOM 0 HA HIS A 53 8.936 0.095 -9.159 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.609 -1.481 -10.795 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.232 -0.480 -10.379 1.00 0.00 H new ATOM 0 HD2 HIS A 53 9.881 0.226 -11.805 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.141 3.014 -13.455 1.00 0.00 H new ATOM 0 HE2 HIS A 53 9.560 2.221 -13.453 1.00 0.00 H new ATOM 846 N TRP A 54 5.857 0.483 -7.997 1.00 0.00 N ATOM 847 CA TRP A 54 4.982 1.414 -7.293 1.00 0.00 C ATOM 848 C TRP A 54 5.713 2.077 -6.131 1.00 0.00 C ATOM 849 O TRP A 54 5.706 3.301 -5.998 1.00 0.00 O ATOM 850 CB TRP A 54 3.737 0.687 -6.781 1.00 0.00 C ATOM 851 CG TRP A 54 2.897 1.523 -5.863 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.829 2.300 -6.211 1.00 0.00 C ATOM 853 CD2 TRP A 54 3.057 1.667 -4.448 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.315 2.918 -5.096 1.00 0.00 N ATOM 855 CE2 TRP A 54 2.050 2.546 -4.002 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.951 1.138 -3.513 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.916 2.906 -2.664 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.817 1.497 -2.186 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.805 2.373 -1.771 1.00 0.00 C ATOM 0 H TRP A 54 5.430 -0.418 -8.210 1.00 0.00 H new ATOM 0 HA TRP A 54 4.678 2.190 -7.996 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.132 0.374 -7.632 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.043 -0.219 -6.258 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.445 2.412 -7.214 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.515 3.551 -5.085 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.733 0.460 -3.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 1.138 3.582 -2.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.504 1.096 -1.456 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.725 2.632 -0.726 1.00 0.00 H new ATOM 870 N PHE A 55 6.344 1.262 -5.293 1.00 0.00 N ATOM 871 CA PHE A 55 7.080 1.770 -4.141 1.00 0.00 C ATOM 872 C PHE A 55 8.141 2.777 -4.575 1.00 0.00 C ATOM 873 O PHE A 55 8.396 3.763 -3.883 1.00 0.00 O ATOM 874 CB PHE A 55 7.737 0.617 -3.379 1.00 0.00 C ATOM 875 CG PHE A 55 6.865 0.036 -2.303 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.859 0.581 -1.029 1.00 0.00 C ATOM 877 CD2 PHE A 55 6.053 -1.055 -2.565 1.00 0.00 C ATOM 878 CE1 PHE A 55 6.057 0.050 -0.036 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.249 -1.591 -1.576 1.00 0.00 C ATOM 880 CZ PHE A 55 5.252 -1.039 -0.310 1.00 0.00 C ATOM 0 H PHE A 55 6.361 0.247 -5.390 1.00 0.00 H new ATOM 0 HA PHE A 55 6.372 2.274 -3.483 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.002 -0.170 -4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.666 0.970 -2.931 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.488 1.431 -0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.048 -1.492 -3.553 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.060 0.486 0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.619 -2.441 -1.793 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.626 -1.458 0.464 1.00 0.00 H new ATOM 890 N ARG A 56 8.756 2.521 -5.725 1.00 0.00 N ATOM 891 CA ARG A 56 9.791 3.403 -6.251 1.00 0.00 C ATOM 892 C ARG A 56 9.184 4.703 -6.771 1.00 0.00 C ATOM 893 O ARG A 56 9.575 5.793 -6.356 1.00 0.00 O ATOM 894 CB ARG A 56 10.566 2.705 -7.370 1.00 0.00 C ATOM 895 CG ARG A 56 11.915 3.340 -7.665 1.00 0.00 C ATOM 896 CD ARG A 56 12.798 2.415 -8.487 1.00 0.00 C ATOM 897 NE ARG A 56 13.967 3.108 -9.022 1.00 0.00 N ATOM 898 CZ ARG A 56 14.864 2.532 -9.815 1.00 0.00 C ATOM 899 NH1 ARG A 56 14.726 1.259 -10.162 1.00 0.00 N ATOM 900 NH2 ARG A 56 15.901 3.228 -10.262 1.00 0.00 N ATOM 0 H ARG A 56 8.555 1.710 -6.310 1.00 0.00 H new ATOM 0 HA ARG A 56 10.477 3.642 -5.439 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.717 1.660 -7.098 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.963 2.714 -8.278 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.768 4.277 -8.202 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.416 3.585 -6.728 1.00 0.00 H new ATOM 0 HD2 ARG A 56 13.124 1.579 -7.867 1.00 0.00 H new ATOM 0 HD3 ARG A 56 12.218 1.995 -9.309 1.00 0.00 H new ATOM 0 HE ARG A 56 14.102 4.088 -8.773 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.930 0.721 -9.820 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.416 0.819 -10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 56 16.011 4.207 -9.997 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.589 2.784 -10.871 1.00 0.00 H new ATOM 914 N ASN A 57 8.226 4.578 -7.684 1.00 0.00 N ATOM 915 CA ASN A 57 7.566 5.743 -8.263 1.00 0.00 C ATOM 916 C ASN A 57 7.117 6.711 -7.173 1.00 0.00 C ATOM 917 O ASN A 57 7.188 7.929 -7.340 1.00 0.00 O ATOM 918 CB ASN A 57 6.362 5.308 -9.102 1.00 0.00 C ATOM 919 CG ASN A 57 6.077 6.265 -10.243 1.00 0.00 C ATOM 920 OD1 ASN A 57 5.143 7.064 -10.180 1.00 0.00 O ATOM 921 ND2 ASN A 57 6.883 6.188 -11.295 1.00 0.00 N ATOM 0 H ASN A 57 7.890 3.683 -8.039 1.00 0.00 H new ATOM 0 HA ASN A 57 8.283 6.254 -8.906 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.544 4.311 -9.504 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.483 5.238 -8.462 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.740 6.806 -12.093 1.00 0.00 H new ATOM 0 HD22 ASN A 57 7.645 5.510 -11.305 1.00 0.00 H new ATOM 928 N THR A 58 6.655 6.162 -6.054 1.00 0.00 N ATOM 929 CA THR A 58 6.194 6.976 -4.936 1.00 0.00 C ATOM 930 C THR A 58 7.360 7.409 -4.055 1.00 0.00 C ATOM 931 O THR A 58 7.560 8.601 -3.814 1.00 0.00 O ATOM 932 CB THR A 58 5.168 6.216 -4.074 1.00 0.00 C ATOM 933 OG1 THR A 58 4.149 5.652 -4.908 1.00 0.00 O ATOM 934 CG2 THR A 58 4.534 7.142 -3.046 1.00 0.00 C ATOM 0 H THR A 58 6.590 5.156 -5.898 1.00 0.00 H new ATOM 0 HA THR A 58 5.717 7.858 -5.362 1.00 0.00 H new ATOM 0 HB THR A 58 5.690 5.417 -3.548 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.492 4.844 -5.343 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.813 6.584 -2.449 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.308 7.547 -2.395 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.026 7.960 -3.557 1.00 0.00 H new ATOM 942 N LEU A 59 8.127 6.436 -3.576 1.00 0.00 N ATOM 943 CA LEU A 59 9.275 6.718 -2.720 1.00 0.00 C ATOM 944 C LEU A 59 10.178 7.773 -3.351 1.00 0.00 C ATOM 945 O LEU A 59 10.436 8.820 -2.756 1.00 0.00 O ATOM 946 CB LEU A 59 10.070 5.437 -2.463 1.00 0.00 C ATOM 947 CG LEU A 59 11.192 5.540 -1.429 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.662 5.236 -0.036 1.00 0.00 C ATOM 949 CD2 LEU A 59 12.333 4.599 -1.784 1.00 0.00 C ATOM 0 H LEU A 59 7.975 5.445 -3.765 1.00 0.00 H new ATOM 0 HA LEU A 59 8.904 7.105 -1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.376 4.661 -2.141 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.502 5.106 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 59 11.574 6.561 -1.436 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.474 5.314 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.879 5.950 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.253 4.226 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 59 13.122 4.686 -1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.965 3.573 -1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 59 12.730 4.863 -2.764 1.00 0.00 H new