USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 300 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 CYS SG : rot 149:sc= -2.28! USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -9.47! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.46! C(o=-19!,f=-19!) USER MOD Set 1.4: A 39 CYS SG : rot -156:sc= -2.25! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.221 K(o=-0.22,f=-1.6!) USER MOD Single : A 12 GLN : amide:sc= -0.294 X(o=-0.29,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.78 X(o=-1.8,f=-1.5) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 148:sc=-0.00424 (180deg=-1.05) USER MOD Single : A 52 GLN : amide:sc=-0.00829 X(o=-0.0083,f=-0.28) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.044 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 64.807 20.671 8.130 1.00 0.00 N ATOM 93 CA LYS A 8 63.874 19.561 8.049 1.00 0.00 C ATOM 94 C LYS A 8 63.232 19.540 6.659 1.00 0.00 C ATOM 95 O LYS A 8 63.244 20.547 5.951 1.00 0.00 O ATOM 96 CB LYS A 8 62.862 19.627 9.193 1.00 0.00 C ATOM 97 CG LYS A 8 61.956 20.852 9.055 1.00 0.00 C ATOM 98 CD LYS A 8 62.464 22.008 9.919 1.00 0.00 C ATOM 99 CE LYS A 8 61.892 23.344 9.437 1.00 0.00 C ATOM 100 NZ LYS A 8 61.575 24.217 10.589 1.00 0.00 N ATOM 0 HA LYS A 8 64.398 18.613 8.173 1.00 0.00 H new ATOM 0 HB2 LYS A 8 62.256 18.721 9.200 1.00 0.00 H new ATOM 0 HB3 LYS A 8 63.388 19.665 10.147 1.00 0.00 H new ATOM 0 HG2 LYS A 8 61.916 21.163 8.011 1.00 0.00 H new ATOM 0 HG3 LYS A 8 60.939 20.592 9.350 1.00 0.00 H new ATOM 0 HD2 LYS A 8 62.182 21.841 10.959 1.00 0.00 H new ATOM 0 HD3 LYS A 8 63.553 22.041 9.885 1.00 0.00 H new ATOM 0 HE2 LYS A 8 62.610 23.840 8.784 1.00 0.00 H new ATOM 0 HE3 LYS A 8 60.992 23.170 8.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 61.188 25.119 10.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 60.873 23.749 11.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 62.441 24.398 11.136 1.00 0.00 H new ATOM 114 N GLN A 9 62.686 18.385 6.312 1.00 0.00 N ATOM 115 CA GLN A 9 62.040 18.220 5.021 1.00 0.00 C ATOM 116 C GLN A 9 61.344 16.860 4.944 1.00 0.00 C ATOM 117 O GLN A 9 61.718 15.926 5.652 1.00 0.00 O ATOM 118 CB GLN A 9 63.044 18.387 3.879 1.00 0.00 C ATOM 119 CG GLN A 9 62.838 19.720 3.158 1.00 0.00 C ATOM 120 CD GLN A 9 64.152 20.231 2.563 1.00 0.00 C ATOM 121 OE1 GLN A 9 65.234 19.959 3.057 1.00 0.00 O ATOM 122 NE2 GLN A 9 63.998 20.985 1.478 1.00 0.00 N ATOM 0 H GLN A 9 62.677 17.553 6.902 1.00 0.00 H new ATOM 0 HA GLN A 9 61.285 18.999 4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 9 64.059 18.335 4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 9 62.934 17.566 3.171 1.00 0.00 H new ATOM 0 HG2 GLN A 9 62.099 19.599 2.366 1.00 0.00 H new ATOM 0 HG3 GLN A 9 62.440 20.457 3.855 1.00 0.00 H new ATOM 0 HE21 GLN A 9 63.063 21.174 1.117 1.00 0.00 H new ATOM 0 HE22 GLN A 9 64.815 21.374 1.007 1.00 0.00 H new ATOM 131 N ASP A 10 60.343 16.791 4.079 1.00 0.00 N ATOM 132 CA ASP A 10 59.592 15.559 3.901 1.00 0.00 C ATOM 133 C ASP A 10 58.559 15.754 2.789 1.00 0.00 C ATOM 134 O ASP A 10 58.065 16.862 2.583 1.00 0.00 O ATOM 135 CB ASP A 10 58.844 15.181 5.181 1.00 0.00 C ATOM 136 CG ASP A 10 59.255 13.843 5.799 1.00 0.00 C ATOM 137 OD1 ASP A 10 58.671 12.821 5.380 1.00 0.00 O ATOM 138 OD2 ASP A 10 60.145 13.874 6.676 1.00 0.00 O ATOM 0 H ASP A 10 60.034 17.567 3.494 1.00 0.00 H new ATOM 0 HA ASP A 10 60.297 14.767 3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 10 58.998 15.968 5.920 1.00 0.00 H new ATOM 0 HB3 ASP A 10 57.776 15.151 4.965 1.00 0.00 H new ATOM 143 N ARG A 11 58.262 14.660 2.103 1.00 0.00 N ATOM 144 CA ARG A 11 57.298 14.697 1.017 1.00 0.00 C ATOM 145 C ARG A 11 56.565 13.357 0.913 1.00 0.00 C ATOM 146 O ARG A 11 57.193 12.300 0.922 1.00 0.00 O ATOM 147 CB ARG A 11 57.980 15.001 -0.317 1.00 0.00 C ATOM 148 CG ARG A 11 58.128 16.509 -0.527 1.00 0.00 C ATOM 149 CD ARG A 11 59.602 16.911 -0.598 1.00 0.00 C ATOM 150 NE ARG A 11 59.753 18.140 -1.410 1.00 0.00 N ATOM 151 CZ ARG A 11 59.874 18.148 -2.744 1.00 0.00 C ATOM 152 NH1 ARG A 11 59.861 16.994 -3.425 1.00 0.00 N ATOM 153 NH2 ARG A 11 60.006 19.310 -3.398 1.00 0.00 N ATOM 0 H ARG A 11 58.672 13.743 2.278 1.00 0.00 H new ATOM 0 HA ARG A 11 56.584 15.491 1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 11 58.962 14.529 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 11 57.398 14.572 -1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 11 57.623 16.803 -1.447 1.00 0.00 H new ATOM 0 HG3 ARG A 11 57.641 17.043 0.289 1.00 0.00 H new ATOM 0 HD2 ARG A 11 59.990 17.079 0.406 1.00 0.00 H new ATOM 0 HD3 ARG A 11 60.187 16.102 -1.035 1.00 0.00 H new ATOM 0 HE ARG A 11 59.766 19.036 -0.923 1.00 0.00 H new ATOM 0 HH11 ARG A 11 59.759 16.109 -2.928 1.00 0.00 H new ATOM 0 HH12 ARG A 11 59.953 17.000 -4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 11 60.014 20.189 -2.880 1.00 0.00 H new ATOM 0 HH22 ARG A 11 60.098 19.316 -4.414 1.00 0.00 H new ATOM 167 N GLN A 12 55.246 13.447 0.818 1.00 0.00 N ATOM 168 CA GLN A 12 54.421 12.254 0.713 1.00 0.00 C ATOM 169 C GLN A 12 53.027 12.618 0.197 1.00 0.00 C ATOM 170 O GLN A 12 52.579 13.753 0.356 1.00 0.00 O ATOM 171 CB GLN A 12 54.337 11.526 2.056 1.00 0.00 C ATOM 172 CG GLN A 12 53.637 12.391 3.105 1.00 0.00 C ATOM 173 CD GLN A 12 54.622 12.845 4.186 1.00 0.00 C ATOM 174 OE1 GLN A 12 54.783 12.215 5.218 1.00 0.00 O ATOM 175 NE2 GLN A 12 55.266 13.970 3.891 1.00 0.00 N ATOM 0 H GLN A 12 54.729 14.326 0.812 1.00 0.00 H new ATOM 0 HA GLN A 12 54.886 11.575 -0.002 1.00 0.00 H new ATOM 0 HB2 GLN A 12 53.795 10.588 1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 12 55.340 11.272 2.399 1.00 0.00 H new ATOM 0 HG2 GLN A 12 53.191 13.262 2.625 1.00 0.00 H new ATOM 0 HG3 GLN A 12 52.823 11.828 3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 12 55.082 14.446 3.008 1.00 0.00 H new ATOM 0 HE22 GLN A 12 55.944 14.357 4.548 1.00 0.00 H new ATOM 184 N GLY A 13 52.381 11.633 -0.409 1.00 0.00 N ATOM 185 CA GLY A 13 51.047 11.834 -0.948 1.00 0.00 C ATOM 186 C GLY A 13 50.494 10.538 -1.544 1.00 0.00 C ATOM 187 O GLY A 13 51.227 9.780 -2.178 1.00 0.00 O ATOM 0 H GLY A 13 52.757 10.694 -0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.382 12.188 -0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.074 12.608 -1.715 1.00 0.00 H new ATOM 191 N GLY A 14 49.206 10.323 -1.321 1.00 0.00 N ATOM 192 CA GLY A 14 48.547 9.132 -1.827 1.00 0.00 C ATOM 193 C GLY A 14 48.214 8.164 -0.691 1.00 0.00 C ATOM 194 O GLY A 14 48.587 6.993 -0.738 1.00 0.00 O ATOM 0 H GLY A 14 48.601 10.954 -0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 14 47.633 9.413 -2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 14 49.191 8.637 -2.554 1.00 0.00 H new ATOM 198 N GLU A 15 47.515 8.689 0.305 1.00 0.00 N ATOM 199 CA GLU A 15 47.127 7.886 1.452 1.00 0.00 C ATOM 200 C GLU A 15 46.335 8.734 2.450 1.00 0.00 C ATOM 201 O GLU A 15 46.418 9.961 2.431 1.00 0.00 O ATOM 202 CB GLU A 15 48.350 7.254 2.119 1.00 0.00 C ATOM 203 CG GLU A 15 49.296 8.329 2.659 1.00 0.00 C ATOM 204 CD GLU A 15 50.757 7.898 2.513 1.00 0.00 C ATOM 205 OE1 GLU A 15 51.154 6.978 3.261 1.00 0.00 O ATOM 206 OE2 GLU A 15 51.443 8.498 1.658 1.00 0.00 O ATOM 0 H GLU A 15 47.207 9.661 0.341 1.00 0.00 H new ATOM 0 HA GLU A 15 46.486 7.076 1.103 1.00 0.00 H new ATOM 0 HB2 GLU A 15 48.030 6.604 2.933 1.00 0.00 H new ATOM 0 HB3 GLU A 15 48.878 6.628 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 15 49.134 9.264 2.123 1.00 0.00 H new ATOM 0 HG3 GLU A 15 49.073 8.521 3.709 1.00 0.00 H new ATOM 332 N ASP A 22 48.591 20.141 10.934 1.00 0.00 N ATOM 333 CA ASP A 22 48.241 20.917 12.112 1.00 0.00 C ATOM 334 C ASP A 22 47.491 22.179 11.679 1.00 0.00 C ATOM 335 O ASP A 22 47.750 22.724 10.607 1.00 0.00 O ATOM 336 CB ASP A 22 49.492 21.350 12.879 1.00 0.00 C ATOM 337 CG ASP A 22 49.500 20.980 14.363 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.402 21.007 14.962 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.603 20.679 14.867 1.00 0.00 O ATOM 0 HA ASP A 22 47.622 20.293 12.756 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.365 20.902 12.404 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.599 22.431 12.789 1.00 0.00 H new ATOM 344 N ARG A 23 46.576 22.606 12.537 1.00 0.00 N ATOM 345 CA ARG A 23 45.786 23.794 12.257 1.00 0.00 C ATOM 346 C ARG A 23 46.678 25.038 12.263 1.00 0.00 C ATOM 347 O ARG A 23 46.221 26.135 11.946 1.00 0.00 O ATOM 348 CB ARG A 23 44.671 23.970 13.289 1.00 0.00 C ATOM 349 CG ARG A 23 43.646 25.004 12.819 1.00 0.00 C ATOM 350 CD ARG A 23 42.865 24.490 11.607 1.00 0.00 C ATOM 351 NE ARG A 23 41.888 23.464 12.033 1.00 0.00 N ATOM 352 CZ ARG A 23 41.004 22.881 11.211 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.970 23.220 9.915 1.00 0.00 N ATOM 354 NH2 ARG A 23 40.155 21.958 11.685 1.00 0.00 N ATOM 0 H ARG A 23 46.364 22.152 13.425 1.00 0.00 H new ATOM 0 HA ARG A 23 45.337 23.669 11.272 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.176 23.014 13.461 1.00 0.00 H new ATOM 0 HB3 ARG A 23 45.098 24.284 14.241 1.00 0.00 H new ATOM 0 HG2 ARG A 23 42.956 25.232 13.631 1.00 0.00 H new ATOM 0 HG3 ARG A 23 44.154 25.934 12.562 1.00 0.00 H new ATOM 0 HD2 ARG A 23 42.348 25.317 11.120 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.552 24.068 10.874 1.00 0.00 H new ATOM 0 HE ARG A 23 41.887 23.183 13.013 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.617 23.921 9.554 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.297 22.777 9.289 1.00 0.00 H new ATOM 0 HH21 ARG A 23 40.182 21.699 12.671 1.00 0.00 H new ATOM 0 HH22 ARG A 23 39.482 21.515 11.059 1.00 0.00 H new ATOM 368 N ASP A 24 47.934 24.825 12.629 1.00 0.00 N ATOM 369 CA ASP A 24 48.892 25.914 12.681 1.00 0.00 C ATOM 370 C ASP A 24 50.134 25.535 11.870 1.00 0.00 C ATOM 371 O ASP A 24 51.231 26.020 12.144 1.00 0.00 O ATOM 372 CB ASP A 24 49.334 26.191 14.120 1.00 0.00 C ATOM 373 CG ASP A 24 49.497 27.672 14.472 1.00 0.00 C ATOM 374 OD1 ASP A 24 49.795 28.448 13.539 1.00 0.00 O ATOM 375 OD2 ASP A 24 49.320 27.994 15.667 1.00 0.00 O ATOM 0 H ASP A 24 48.309 23.914 12.892 1.00 0.00 H new ATOM 0 HA ASP A 24 48.413 26.804 12.273 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.605 25.749 14.800 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.283 25.684 14.297 1.00 0.00 H new ATOM 380 N GLN A 25 49.919 24.673 10.889 1.00 0.00 N ATOM 381 CA GLN A 25 51.005 24.222 10.036 1.00 0.00 C ATOM 382 C GLN A 25 50.714 24.571 8.575 1.00 0.00 C ATOM 383 O GLN A 25 49.616 25.016 8.246 1.00 0.00 O ATOM 384 CB GLN A 25 51.248 22.721 10.204 1.00 0.00 C ATOM 385 CG GLN A 25 52.675 22.447 10.686 1.00 0.00 C ATOM 386 CD GLN A 25 52.673 21.877 12.105 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.661 22.596 13.091 1.00 0.00 O ATOM 388 NE2 GLN A 25 52.687 20.548 12.155 1.00 0.00 N ATOM 0 H GLN A 25 49.007 24.274 10.665 1.00 0.00 H new ATOM 0 HA GLN A 25 51.916 24.740 10.338 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.534 22.311 10.918 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.077 22.213 9.255 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.163 21.746 10.009 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.255 23.370 10.662 1.00 0.00 H new ATOM 0 HE21 GLN A 25 52.697 20.005 11.291 1.00 0.00 H new ATOM 0 HE22 GLN A 25 52.688 20.072 13.057 1.00 0.00 H new ATOM 397 N CYS A 26 51.718 24.355 7.737 1.00 0.00 N ATOM 398 CA CYS A 26 51.582 24.641 6.319 1.00 0.00 C ATOM 399 C CYS A 26 51.321 23.323 5.586 1.00 0.00 C ATOM 400 O CYS A 26 52.015 22.334 5.814 1.00 0.00 O ATOM 401 CB CYS A 26 52.811 25.365 5.767 1.00 0.00 C ATOM 402 SG CYS A 26 52.543 25.809 4.013 1.00 0.00 S ATOM 0 H CYS A 26 52.628 23.986 8.013 1.00 0.00 H new ATOM 0 HA CYS A 26 50.742 25.317 6.162 1.00 0.00 H new ATOM 0 HB2 CYS A 26 53.007 26.264 6.352 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.690 24.727 5.859 1.00 0.00 H new ATOM 0 HG CYS A 26 53.194 26.900 3.737 1.00 0.00 H new ATOM 407 N ALA A 27 50.319 23.353 4.720 1.00 0.00 N ATOM 408 CA ALA A 27 49.956 22.174 3.952 1.00 0.00 C ATOM 409 C ALA A 27 50.686 22.202 2.607 1.00 0.00 C ATOM 410 O ALA A 27 50.208 21.635 1.626 1.00 0.00 O ATOM 411 CB ALA A 27 48.437 22.116 3.790 1.00 0.00 C ATOM 0 H ALA A 27 49.746 24.176 4.533 1.00 0.00 H new ATOM 0 HA ALA A 27 50.262 21.267 4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.166 21.231 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 27 47.968 22.067 4.773 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.092 23.009 3.268 1.00 0.00 H new ATOM 417 N TYR A 28 51.831 22.870 2.605 1.00 0.00 N ATOM 418 CA TYR A 28 52.630 22.979 1.397 1.00 0.00 C ATOM 419 C TYR A 28 54.087 22.600 1.667 1.00 0.00 C ATOM 420 O TYR A 28 54.628 21.701 1.025 1.00 0.00 O ATOM 421 CB TYR A 28 52.566 24.451 0.983 1.00 0.00 C ATOM 422 CG TYR A 28 53.053 24.717 -0.443 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.393 24.939 -0.686 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.151 24.734 -1.489 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.851 25.190 -2.027 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.609 24.984 -2.830 1.00 0.00 C ATOM 427 CZ TYR A 28 53.936 25.201 -3.034 1.00 0.00 C ATOM 428 OH TYR A 28 54.368 25.436 -4.302 1.00 0.00 O ATOM 0 H TYR A 28 52.224 23.341 3.420 1.00 0.00 H new ATOM 0 HA TYR A 28 52.252 22.310 0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.537 24.800 1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.166 25.040 1.677 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.099 24.924 0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.102 24.560 -1.300 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.897 25.366 -2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.914 24.999 -3.657 1.00 0.00 H new ATOM 0 HH TYR A 28 53.605 25.413 -4.917 1.00 0.00 H new ATOM 438 N CYS A 29 54.682 23.306 2.618 1.00 0.00 N ATOM 439 CA CYS A 29 56.066 23.054 2.982 1.00 0.00 C ATOM 440 C CYS A 29 56.085 22.321 4.325 1.00 0.00 C ATOM 441 O CYS A 29 57.100 21.739 4.704 1.00 0.00 O ATOM 442 CB CYS A 29 56.884 24.346 3.026 1.00 0.00 C ATOM 443 SG CYS A 29 56.206 25.473 4.300 1.00 0.00 S ATOM 0 H CYS A 29 54.231 24.052 3.147 1.00 0.00 H new ATOM 0 HA CYS A 29 56.536 22.430 2.222 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.927 24.119 3.248 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.864 24.832 2.051 1.00 0.00 H new ATOM 0 HG CYS A 29 54.922 25.595 4.133 1.00 0.00 H new ATOM 448 N LYS A 30 54.951 22.375 5.008 1.00 0.00 N ATOM 449 CA LYS A 30 54.824 21.724 6.300 1.00 0.00 C ATOM 450 C LYS A 30 55.200 22.714 7.405 1.00 0.00 C ATOM 451 O LYS A 30 54.774 22.564 8.549 1.00 0.00 O ATOM 452 CB LYS A 30 55.640 20.429 6.331 1.00 0.00 C ATOM 453 CG LYS A 30 55.370 19.582 5.086 1.00 0.00 C ATOM 454 CD LYS A 30 54.239 18.583 5.338 1.00 0.00 C ATOM 455 CE LYS A 30 53.185 18.657 4.231 1.00 0.00 C ATOM 456 NZ LYS A 30 52.778 17.298 3.811 1.00 0.00 N ATOM 0 H LYS A 30 54.112 22.860 4.690 1.00 0.00 H new ATOM 0 HA LYS A 30 53.790 21.427 6.476 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.702 20.666 6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.389 19.858 7.225 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.108 20.231 4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 30 56.276 19.047 4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.646 17.573 5.391 1.00 0.00 H new ATOM 0 HD3 LYS A 30 53.774 18.790 6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.315 19.210 4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 30 53.584 19.204 3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 52.062 17.367 3.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 53.607 16.782 3.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.378 16.789 4.625 1.00 0.00 H new ATOM 470 N GLU A 31 55.995 23.703 7.023 1.00 0.00 N ATOM 471 CA GLU A 31 56.434 24.717 7.967 1.00 0.00 C ATOM 472 C GLU A 31 55.282 25.114 8.893 1.00 0.00 C ATOM 473 O GLU A 31 54.132 25.183 8.464 1.00 0.00 O ATOM 474 CB GLU A 31 56.997 25.939 7.236 1.00 0.00 C ATOM 475 CG GLU A 31 58.253 25.573 6.443 1.00 0.00 C ATOM 476 CD GLU A 31 58.650 26.705 5.494 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.755 27.849 5.987 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.842 26.401 4.297 1.00 0.00 O ATOM 0 H GLU A 31 56.346 23.824 6.073 1.00 0.00 H new ATOM 0 HA GLU A 31 57.235 24.298 8.576 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.242 26.344 6.562 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.233 26.722 7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 31 59.073 25.365 7.130 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.075 24.661 5.873 1.00 0.00 H new ATOM 485 N LYS A 32 55.632 25.365 10.146 1.00 0.00 N ATOM 486 CA LYS A 32 54.643 25.753 11.135 1.00 0.00 C ATOM 487 C LYS A 32 54.691 27.270 11.331 1.00 0.00 C ATOM 488 O LYS A 32 55.770 27.854 11.416 1.00 0.00 O ATOM 489 CB LYS A 32 54.838 24.959 12.429 1.00 0.00 C ATOM 490 CG LYS A 32 56.178 25.302 13.085 1.00 0.00 C ATOM 491 CD LYS A 32 56.198 24.866 14.551 1.00 0.00 C ATOM 492 CE LYS A 32 57.310 23.846 14.805 1.00 0.00 C ATOM 493 NZ LYS A 32 56.956 22.536 14.213 1.00 0.00 N ATOM 0 H LYS A 32 56.587 25.307 10.498 1.00 0.00 H new ATOM 0 HA LYS A 32 53.640 25.508 10.786 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.024 25.177 13.120 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.796 23.891 12.215 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.988 24.811 12.545 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.355 26.375 13.019 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.345 25.736 15.191 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.234 24.433 14.818 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.246 24.205 14.376 1.00 0.00 H new ATOM 0 HE3 LYS A 32 57.472 23.735 15.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 57.721 21.855 14.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 56.074 22.188 14.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 56.824 22.643 13.187 1.00 0.00 H new ATOM 507 N GLY A 33 53.509 27.863 11.397 1.00 0.00 N ATOM 508 CA GLY A 33 53.402 29.302 11.581 1.00 0.00 C ATOM 509 C GLY A 33 52.478 29.922 10.531 1.00 0.00 C ATOM 510 O GLY A 33 51.587 30.702 10.866 1.00 0.00 O ATOM 0 H GLY A 33 52.616 27.374 11.327 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.020 29.517 12.579 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.391 29.755 11.513 1.00 0.00 H new ATOM 514 N HIS A 34 52.722 29.552 9.283 1.00 0.00 N ATOM 515 CA HIS A 34 51.922 30.062 8.181 1.00 0.00 C ATOM 516 C HIS A 34 51.109 28.922 7.565 1.00 0.00 C ATOM 517 O HIS A 34 51.330 27.755 7.885 1.00 0.00 O ATOM 518 CB HIS A 34 52.804 30.783 7.159 1.00 0.00 C ATOM 519 CG HIS A 34 53.709 29.864 6.373 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.019 29.609 6.741 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.480 29.144 5.238 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.544 28.771 5.859 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.589 28.484 4.928 1.00 0.00 N ATOM 0 H HIS A 34 53.462 28.905 9.010 1.00 0.00 H new ATOM 0 HA HIS A 34 51.215 30.804 8.552 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.166 31.329 6.464 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.415 31.521 7.678 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.498 29.999 7.552 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.553 29.116 4.685 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.552 28.383 5.874 1.00 0.00 H new ATOM 531 N TRP A 35 50.187 29.299 6.693 1.00 0.00 N ATOM 532 CA TRP A 35 49.340 28.323 6.029 1.00 0.00 C ATOM 533 C TRP A 35 49.801 28.209 4.575 1.00 0.00 C ATOM 534 O TRP A 35 50.548 29.056 4.088 1.00 0.00 O ATOM 535 CB TRP A 35 47.864 28.699 6.160 1.00 0.00 C ATOM 536 CG TRP A 35 47.196 28.170 7.432 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.673 28.193 8.684 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.904 27.533 7.524 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.787 27.621 9.573 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.677 27.207 8.845 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.959 27.244 6.524 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.509 26.572 9.288 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.798 26.610 6.983 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.554 26.275 8.309 1.00 0.00 C ATOM 0 H TRP A 35 50.007 30.268 6.430 1.00 0.00 H new ATOM 0 HA TRP A 35 49.434 27.345 6.502 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.773 29.785 6.139 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.324 28.318 5.293 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.631 28.607 8.962 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.921 27.520 10.579 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.116 27.491 5.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.354 26.325 10.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.039 26.364 6.255 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.630 25.787 8.583 1.00 0.00 H new ATOM 555 N ALA A 36 49.337 27.154 3.921 1.00 0.00 N ATOM 556 CA ALA A 36 49.692 26.918 2.532 1.00 0.00 C ATOM 557 C ALA A 36 49.247 28.112 1.686 1.00 0.00 C ATOM 558 O ALA A 36 49.936 28.501 0.744 1.00 0.00 O ATOM 559 CB ALA A 36 49.066 25.604 2.061 1.00 0.00 C ATOM 0 H ALA A 36 48.718 26.453 4.328 1.00 0.00 H new ATOM 0 HA ALA A 36 50.772 26.822 2.423 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.332 25.427 1.019 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.437 24.783 2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.982 25.664 2.153 1.00 0.00 H new ATOM 565 N LYS A 37 48.099 28.662 2.053 1.00 0.00 N ATOM 566 CA LYS A 37 47.555 29.804 1.340 1.00 0.00 C ATOM 567 C LYS A 37 48.424 31.033 1.614 1.00 0.00 C ATOM 568 O LYS A 37 48.204 32.095 1.034 1.00 0.00 O ATOM 569 CB LYS A 37 46.079 30.003 1.694 1.00 0.00 C ATOM 570 CG LYS A 37 45.296 28.700 1.528 1.00 0.00 C ATOM 571 CD LYS A 37 44.846 28.509 0.078 1.00 0.00 C ATOM 572 CE LYS A 37 43.989 27.251 -0.071 1.00 0.00 C ATOM 573 NZ LYS A 37 44.696 26.237 -0.884 1.00 0.00 N ATOM 0 H LYS A 37 47.531 28.337 2.835 1.00 0.00 H new ATOM 0 HA LYS A 37 47.581 29.629 0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.992 30.355 2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.649 30.774 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 37 45.917 27.858 1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 37 44.426 28.709 2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.278 29.380 -0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.719 28.437 -0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.759 26.842 0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.039 27.505 -0.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.101 25.389 -0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 44.893 26.625 -1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.591 25.983 -0.420 1.00 0.00 H new ATOM 587 N ASP A 38 49.391 30.848 2.500 1.00 0.00 N ATOM 588 CA ASP A 38 50.294 31.928 2.859 1.00 0.00 C ATOM 589 C ASP A 38 51.737 31.420 2.807 1.00 0.00 C ATOM 590 O ASP A 38 52.630 32.012 3.411 1.00 0.00 O ATOM 591 CB ASP A 38 50.020 32.427 4.279 1.00 0.00 C ATOM 592 CG ASP A 38 49.611 33.898 4.380 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.343 34.731 3.804 1.00 0.00 O ATOM 594 OD2 ASP A 38 48.575 34.155 5.032 1.00 0.00 O ATOM 0 H ASP A 38 49.569 29.966 2.980 1.00 0.00 H new ATOM 0 HA ASP A 38 50.139 32.744 2.154 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.231 31.815 4.717 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.915 32.272 4.881 1.00 0.00 H new ATOM 599 N CYS A 39 51.919 30.328 2.079 1.00 0.00 N ATOM 600 CA CYS A 39 53.238 29.734 1.940 1.00 0.00 C ATOM 601 C CYS A 39 54.113 30.690 1.127 1.00 0.00 C ATOM 602 O CYS A 39 53.690 31.190 0.086 1.00 0.00 O ATOM 603 CB CYS A 39 53.168 28.343 1.305 1.00 0.00 C ATOM 604 SG CYS A 39 54.787 27.504 1.456 1.00 0.00 S ATOM 0 H CYS A 39 51.176 29.839 1.580 1.00 0.00 H new ATOM 0 HA CYS A 39 53.680 29.589 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.395 27.750 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.889 28.427 0.255 1.00 0.00 H new ATOM 0 HG CYS A 39 54.893 26.595 0.532 1.00 0.00 H new ATOM 609 N PRO A 40 55.349 30.921 1.646 1.00 0.00 N ATOM 610 CA PRO A 40 56.286 31.808 0.979 1.00 0.00 C ATOM 611 C PRO A 40 56.893 31.137 -0.255 1.00 0.00 C ATOM 612 O PRO A 40 57.723 31.729 -0.942 1.00 0.00 O ATOM 613 CB PRO A 40 57.322 32.152 2.037 1.00 0.00 C ATOM 614 CG PRO A 40 57.190 31.085 3.112 1.00 0.00 C ATOM 615 CD PRO A 40 55.883 30.345 2.877 1.00 0.00 C ATOM 0 HA PRO A 40 55.811 32.711 0.596 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.326 32.157 1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.145 33.145 2.449 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.032 30.395 3.070 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.199 31.539 4.103 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.048 29.273 2.774 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.194 30.483 3.710 1.00 0.00 H new ATOM 623 N LYS A 41 56.453 29.911 -0.499 1.00 0.00 N ATOM 624 CA LYS A 41 56.942 29.154 -1.639 1.00 0.00 C ATOM 625 C LYS A 41 56.032 29.407 -2.842 1.00 0.00 C ATOM 626 O LYS A 41 56.435 29.196 -3.984 1.00 0.00 O ATOM 627 CB LYS A 41 57.085 27.674 -1.276 1.00 0.00 C ATOM 628 CG LYS A 41 58.454 27.392 -0.654 1.00 0.00 C ATOM 629 CD LYS A 41 58.325 26.463 0.556 1.00 0.00 C ATOM 630 CE LYS A 41 59.077 25.152 0.322 1.00 0.00 C ATOM 631 NZ LYS A 41 59.936 24.832 1.484 1.00 0.00 N ATOM 0 H LYS A 41 55.764 29.423 0.073 1.00 0.00 H new ATOM 0 HA LYS A 41 57.941 29.488 -1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.298 27.390 -0.577 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.954 27.063 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 41 59.109 26.938 -1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.919 28.329 -0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.718 26.959 1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.273 26.254 0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.366 24.343 0.154 1.00 0.00 H new ATOM 0 HE3 LYS A 41 59.687 25.232 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 60.002 23.800 1.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 60.887 25.225 1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.524 25.246 2.345 1.00 0.00 H new ATOM 667 N PRO A 43 54.801 30.340 -5.825 1.00 0.00 N ATOM 668 CA PRO A 43 55.428 31.030 -6.940 1.00 0.00 C ATOM 669 C PRO A 43 54.424 31.927 -7.665 1.00 0.00 C ATOM 670 O PRO A 43 53.874 31.545 -8.696 1.00 0.00 O ATOM 671 CB PRO A 43 55.983 29.924 -7.824 1.00 0.00 C ATOM 672 CG PRO A 43 55.247 28.658 -7.417 1.00 0.00 C ATOM 673 CD PRO A 43 54.543 28.929 -6.098 1.00 0.00 C ATOM 0 HA PRO A 43 56.222 31.706 -6.623 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.821 30.148 -8.878 1.00 0.00 H new ATOM 0 HB3 PRO A 43 57.058 29.813 -7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.525 28.374 -8.183 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.945 27.828 -7.313 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.474 28.728 -6.171 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.933 28.294 -5.303 1.00 0.00 H new ATOM 681 N ARG A 44 54.214 33.105 -7.095 1.00 0.00 N ATOM 682 CA ARG A 44 53.285 34.061 -7.674 1.00 0.00 C ATOM 683 C ARG A 44 53.354 35.392 -6.921 1.00 0.00 C ATOM 684 O ARG A 44 52.354 35.849 -6.370 1.00 0.00 O ATOM 685 CB ARG A 44 51.849 33.532 -7.628 1.00 0.00 C ATOM 686 CG ARG A 44 51.365 33.384 -6.184 1.00 0.00 C ATOM 687 CD ARG A 44 49.990 34.030 -5.999 1.00 0.00 C ATOM 688 NE ARG A 44 48.930 33.102 -6.453 1.00 0.00 N ATOM 689 CZ ARG A 44 48.369 32.164 -5.678 1.00 0.00 C ATOM 690 NH1 ARG A 44 48.763 32.024 -4.405 1.00 0.00 N ATOM 691 NH2 ARG A 44 47.413 31.367 -6.176 1.00 0.00 N ATOM 0 H ARG A 44 54.671 33.419 -6.239 1.00 0.00 H new ATOM 0 HA ARG A 44 53.572 34.212 -8.715 1.00 0.00 H new ATOM 0 HB2 ARG A 44 51.190 34.211 -8.168 1.00 0.00 H new ATOM 0 HB3 ARG A 44 51.797 32.568 -8.134 1.00 0.00 H new ATOM 0 HG2 ARG A 44 51.313 32.328 -5.920 1.00 0.00 H new ATOM 0 HG3 ARG A 44 52.083 33.847 -5.507 1.00 0.00 H new ATOM 0 HD2 ARG A 44 49.837 34.285 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 44 49.937 34.960 -6.564 1.00 0.00 H new ATOM 0 HE ARG A 44 48.606 33.182 -7.417 1.00 0.00 H new ATOM 0 HH11 ARG A 44 49.490 32.631 -4.026 1.00 0.00 H new ATOM 0 HH12 ARG A 44 48.336 31.310 -3.815 1.00 0.00 H new ATOM 0 HH21 ARG A 44 47.113 31.475 -7.145 1.00 0.00 H new ATOM 0 HH22 ARG A 44 46.986 30.653 -5.586 1.00 0.00 H new ATOM 705 N GLY A 45 54.544 35.974 -6.923 1.00 0.00 N ATOM 706 CA GLY A 45 54.756 37.243 -6.246 1.00 0.00 C ATOM 707 C GLY A 45 55.378 37.030 -4.865 1.00 0.00 C ATOM 708 O GLY A 45 55.676 35.900 -4.481 1.00 0.00 O ATOM 0 H GLY A 45 55.371 35.591 -7.382 1.00 0.00 H new ATOM 0 HA2 GLY A 45 55.407 37.876 -6.848 1.00 0.00 H new ATOM 0 HA3 GLY A 45 53.806 37.768 -6.144 1.00 0.00 H new ATOM 712 N PRO A 46 55.561 38.164 -4.136 1.00 0.00 N ATOM 713 CA PRO A 46 55.180 39.463 -4.666 1.00 0.00 C ATOM 714 C PRO A 46 56.180 39.940 -5.721 1.00 0.00 C ATOM 715 O PRO A 46 55.812 40.163 -6.873 1.00 0.00 O ATOM 716 CB PRO A 46 55.116 40.378 -3.453 1.00 0.00 C ATOM 717 CG PRO A 46 55.908 39.679 -2.361 1.00 0.00 C ATOM 718 CD PRO A 46 56.132 38.239 -2.795 1.00 0.00 C ATOM 0 HA PRO A 46 54.221 39.441 -5.185 1.00 0.00 H new ATOM 0 HB2 PRO A 46 55.541 41.356 -3.679 1.00 0.00 H new ATOM 0 HB3 PRO A 46 54.084 40.543 -3.142 1.00 0.00 H new ATOM 0 HG2 PRO A 46 56.862 40.182 -2.200 1.00 0.00 H new ATOM 0 HG3 PRO A 46 55.366 39.713 -1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 46 57.193 37.988 -2.801 1.00 0.00 H new ATOM 0 HD3 PRO A 46 55.643 37.540 -2.116 1.00 0.00 H new ATOM 726 N ARG A 47 57.425 40.080 -5.290 1.00 0.00 N ATOM 727 CA ARG A 47 58.481 40.525 -6.183 1.00 0.00 C ATOM 728 C ARG A 47 59.802 40.652 -5.423 1.00 0.00 C ATOM 729 O ARG A 47 59.810 40.733 -4.195 1.00 0.00 O ATOM 730 CB ARG A 47 58.133 41.873 -6.818 1.00 0.00 C ATOM 731 CG ARG A 47 58.746 41.996 -8.215 1.00 0.00 C ATOM 732 CD ARG A 47 58.236 43.250 -8.928 1.00 0.00 C ATOM 733 NE ARG A 47 59.154 43.614 -10.030 1.00 0.00 N ATOM 734 CZ ARG A 47 59.084 43.103 -11.266 1.00 0.00 C ATOM 735 NH1 ARG A 47 58.138 42.203 -11.567 1.00 0.00 N ATOM 736 NH2 ARG A 47 59.960 43.493 -12.204 1.00 0.00 N ATOM 0 H ARG A 47 57.726 39.893 -4.334 1.00 0.00 H new ATOM 0 HA ARG A 47 58.584 39.780 -6.972 1.00 0.00 H new ATOM 0 HB2 ARG A 47 57.050 41.980 -6.881 1.00 0.00 H new ATOM 0 HB3 ARG A 47 58.497 42.682 -6.185 1.00 0.00 H new ATOM 0 HG2 ARG A 47 59.833 42.034 -8.137 1.00 0.00 H new ATOM 0 HG3 ARG A 47 58.499 41.113 -8.804 1.00 0.00 H new ATOM 0 HD2 ARG A 47 57.235 43.073 -9.321 1.00 0.00 H new ATOM 0 HD3 ARG A 47 58.159 44.075 -8.220 1.00 0.00 H new ATOM 0 HE ARG A 47 59.886 44.297 -9.836 1.00 0.00 H new ATOM 0 HH11 ARG A 47 57.471 41.907 -10.855 1.00 0.00 H new ATOM 0 HH12 ARG A 47 58.085 41.814 -12.508 1.00 0.00 H new ATOM 0 HH21 ARG A 47 60.680 44.179 -11.976 1.00 0.00 H new ATOM 0 HH22 ARG A 47 59.906 43.104 -13.145 1.00 0.00 H new ATOM 750 N GLY A 48 60.887 40.666 -6.182 1.00 0.00 N ATOM 751 CA GLY A 48 62.211 40.782 -5.595 1.00 0.00 C ATOM 752 C GLY A 48 63.299 40.507 -6.636 1.00 0.00 C ATOM 753 O GLY A 48 63.856 39.411 -6.681 1.00 0.00 O ATOM 0 H GLY A 48 60.877 40.599 -7.200 1.00 0.00 H new ATOM 0 HA2 GLY A 48 62.343 41.782 -5.181 1.00 0.00 H new ATOM 0 HA3 GLY A 48 62.309 40.079 -4.767 1.00 0.00 H new ATOM 757 N PRO A 49 63.575 41.546 -7.468 1.00 0.00 N ATOM 758 CA PRO A 49 64.586 41.428 -8.505 1.00 0.00 C ATOM 759 C PRO A 49 65.993 41.486 -7.907 1.00 0.00 C ATOM 760 O PRO A 49 66.158 41.779 -6.724 1.00 0.00 O ATOM 761 CB PRO A 49 64.300 42.571 -9.465 1.00 0.00 C ATOM 762 CG PRO A 49 63.440 43.558 -8.694 1.00 0.00 C ATOM 763 CD PRO A 49 62.935 42.859 -7.443 1.00 0.00 C ATOM 0 HA PRO A 49 64.547 40.471 -9.025 1.00 0.00 H new ATOM 0 HB2 PRO A 49 65.225 43.039 -9.802 1.00 0.00 H new ATOM 0 HB3 PRO A 49 63.782 42.213 -10.355 1.00 0.00 H new ATOM 0 HG2 PRO A 49 64.019 44.443 -8.429 1.00 0.00 H new ATOM 0 HG3 PRO A 49 62.604 43.895 -9.307 1.00 0.00 H new ATOM 0 HD2 PRO A 49 63.204 43.413 -6.544 1.00 0.00 H new ATOM 0 HD3 PRO A 49 61.849 42.770 -7.450 1.00 0.00 H new ATOM 771 N ARG A 50 66.972 41.203 -8.753 1.00 0.00 N ATOM 772 CA ARG A 50 68.360 41.219 -8.324 1.00 0.00 C ATOM 773 C ARG A 50 69.240 41.865 -9.396 1.00 0.00 C ATOM 774 O ARG A 50 69.870 41.169 -10.190 1.00 0.00 O ATOM 775 CB ARG A 50 68.867 39.803 -8.044 1.00 0.00 C ATOM 776 CG ARG A 50 69.820 39.788 -6.846 1.00 0.00 C ATOM 777 CD ARG A 50 70.998 38.842 -7.095 1.00 0.00 C ATOM 778 NE ARG A 50 71.704 38.570 -5.823 1.00 0.00 N ATOM 779 CZ ARG A 50 72.909 37.988 -5.742 1.00 0.00 C ATOM 780 NH1 ARG A 50 73.548 37.615 -6.859 1.00 0.00 N ATOM 781 NH2 ARG A 50 73.474 37.781 -4.546 1.00 0.00 N ATOM 0 H ARG A 50 66.832 40.961 -9.734 1.00 0.00 H new ATOM 0 HA ARG A 50 68.415 41.801 -7.404 1.00 0.00 H new ATOM 0 HB2 ARG A 50 68.022 39.142 -7.849 1.00 0.00 H new ATOM 0 HB3 ARG A 50 69.379 39.415 -8.925 1.00 0.00 H new ATOM 0 HG2 ARG A 50 70.191 40.796 -6.659 1.00 0.00 H new ATOM 0 HG3 ARG A 50 69.281 39.476 -5.952 1.00 0.00 H new ATOM 0 HD2 ARG A 50 70.640 37.908 -7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 50 71.686 39.285 -7.815 1.00 0.00 H new ATOM 0 HE ARG A 50 71.245 38.842 -4.954 1.00 0.00 H new ATOM 0 HH11 ARG A 50 73.118 37.774 -7.770 1.00 0.00 H new ATOM 0 HH12 ARG A 50 74.465 37.172 -6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 50 72.988 38.066 -3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 50 74.391 37.338 -4.485 1.00 0.00 H new ATOM 795 N PRO A 51 69.255 43.226 -9.383 1.00 0.00 N ATOM 796 CA PRO A 51 70.047 43.974 -10.345 1.00 0.00 C ATOM 797 C PRO A 51 71.536 43.919 -9.991 1.00 0.00 C ATOM 798 O PRO A 51 71.920 44.220 -8.862 1.00 0.00 O ATOM 799 CB PRO A 51 69.480 45.383 -10.310 1.00 0.00 C ATOM 800 CG PRO A 51 68.708 45.489 -9.005 1.00 0.00 C ATOM 801 CD PRO A 51 68.522 44.083 -8.457 1.00 0.00 C ATOM 0 HA PRO A 51 69.988 43.560 -11.352 1.00 0.00 H new ATOM 0 HB2 PRO A 51 70.277 46.126 -10.354 1.00 0.00 H new ATOM 0 HB3 PRO A 51 68.828 45.563 -11.165 1.00 0.00 H new ATOM 0 HG2 PRO A 51 69.250 46.109 -8.290 1.00 0.00 H new ATOM 0 HG3 PRO A 51 67.742 45.965 -9.171 1.00 0.00 H new ATOM 0 HD2 PRO A 51 68.914 43.998 -7.443 1.00 0.00 H new ATOM 0 HD3 PRO A 51 67.467 43.810 -8.415 1.00 0.00 H new ATOM 809 N GLN A 52 72.331 43.532 -10.977 1.00 0.00 N ATOM 810 CA GLN A 52 73.768 43.434 -10.784 1.00 0.00 C ATOM 811 C GLN A 52 74.495 44.423 -11.697 1.00 0.00 C ATOM 812 O GLN A 52 73.969 44.817 -12.737 1.00 0.00 O ATOM 813 CB GLN A 52 74.257 42.004 -11.025 1.00 0.00 C ATOM 814 CG GLN A 52 74.106 41.614 -12.495 1.00 0.00 C ATOM 815 CD GLN A 52 75.459 41.243 -13.107 1.00 0.00 C ATOM 816 OE1 GLN A 52 76.359 42.058 -13.227 1.00 0.00 O ATOM 817 NE2 GLN A 52 75.553 39.971 -13.483 1.00 0.00 N ATOM 0 H GLN A 52 72.008 43.283 -11.912 1.00 0.00 H new ATOM 0 HA GLN A 52 73.994 43.691 -9.749 1.00 0.00 H new ATOM 0 HB2 GLN A 52 75.302 41.918 -10.728 1.00 0.00 H new ATOM 0 HB3 GLN A 52 73.691 41.312 -10.401 1.00 0.00 H new ATOM 0 HG2 GLN A 52 73.420 40.771 -12.583 1.00 0.00 H new ATOM 0 HG3 GLN A 52 73.666 42.442 -13.051 1.00 0.00 H new ATOM 0 HE21 GLN A 52 74.761 39.341 -13.354 1.00 0.00 H new ATOM 0 HE22 GLN A 52 76.417 39.625 -13.900 1.00 0.00 H new ATOM 826 N THR A 53 75.694 44.796 -11.276 1.00 0.00 N ATOM 827 CA THR A 53 76.500 45.732 -12.043 1.00 0.00 C ATOM 828 C THR A 53 77.986 45.394 -11.907 1.00 0.00 C ATOM 829 O THR A 53 78.524 45.383 -10.801 1.00 0.00 O ATOM 830 CB THR A 53 76.153 47.147 -11.576 1.00 0.00 C ATOM 831 OG1 THR A 53 74.873 47.399 -12.150 1.00 0.00 O ATOM 832 CG2 THR A 53 77.058 48.209 -12.203 1.00 0.00 C ATOM 0 H THR A 53 76.128 44.467 -10.413 1.00 0.00 H new ATOM 0 HA THR A 53 76.280 45.662 -13.108 1.00 0.00 H new ATOM 0 HB THR A 53 76.230 47.199 -10.490 1.00 0.00 H new ATOM 0 HG1 THR A 53 74.571 48.296 -11.896 1.00 0.00 H new ATOM 0 HG21 THR A 53 76.769 49.195 -11.838 1.00 0.00 H new ATOM 0 HG22 THR A 53 78.095 48.011 -11.930 1.00 0.00 H new ATOM 0 HG23 THR A 53 76.956 48.179 -13.288 1.00 0.00 H new ATOM 840 N SER A 54 78.605 45.127 -13.047 1.00 0.00 N ATOM 841 CA SER A 54 80.019 44.789 -13.070 1.00 0.00 C ATOM 842 C SER A 54 80.562 44.905 -14.495 1.00 0.00 C ATOM 843 O SER A 54 79.912 44.475 -15.447 1.00 0.00 O ATOM 844 CB SER A 54 80.256 43.380 -12.524 1.00 0.00 C ATOM 845 OG SER A 54 81.037 43.393 -11.331 1.00 0.00 O ATOM 0 H SER A 54 78.154 45.138 -13.962 1.00 0.00 H new ATOM 0 HA SER A 54 80.550 45.492 -12.428 1.00 0.00 H new ATOM 0 HB2 SER A 54 79.297 42.903 -12.324 1.00 0.00 H new ATOM 0 HB3 SER A 54 80.760 42.778 -13.280 1.00 0.00 H new ATOM 0 HG SER A 54 81.164 42.475 -11.013 1.00 0.00 H new