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 162:sc= -3.77! USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -5.65! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -5.24! C(o=-18!,f=-19!) USER MOD Set 1.4: A 39 CYS SG : rot -167:sc= -2.88! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0168 X(o=-0.017,f=-0.044) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.0191 X(o=-0.019,f=-0.19) USER MOD Single : A 28 TYR OH : rot 165:sc= -1.06 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+ -105:sc= -0.167 (180deg=-2.95!) USER MOD Single : A 52 GLN : amide:sc= -0.0118 X(o=-0.012,f=-0.014) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 72:sc= 0.192 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 71.548 24.173 2.620 1.00 0.00 N ATOM 93 CA LYS A 8 70.778 23.089 2.032 1.00 0.00 C ATOM 94 C LYS A 8 69.331 23.174 2.520 1.00 0.00 C ATOM 95 O LYS A 8 69.079 23.201 3.724 1.00 0.00 O ATOM 96 CB LYS A 8 71.446 21.742 2.317 1.00 0.00 C ATOM 97 CG LYS A 8 70.645 20.593 1.702 1.00 0.00 C ATOM 98 CD LYS A 8 71.542 19.386 1.422 1.00 0.00 C ATOM 99 CE LYS A 8 72.390 19.614 0.169 1.00 0.00 C ATOM 100 NZ LYS A 8 72.246 18.478 -0.769 1.00 0.00 N ATOM 0 HA LYS A 8 70.754 23.183 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 8 72.459 21.741 1.913 1.00 0.00 H new ATOM 0 HB3 LYS A 8 71.532 21.595 3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 8 69.841 20.303 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 8 70.178 20.926 0.775 1.00 0.00 H new ATOM 0 HD2 LYS A 8 72.192 19.205 2.278 1.00 0.00 H new ATOM 0 HD3 LYS A 8 70.929 18.494 1.293 1.00 0.00 H new ATOM 0 HE2 LYS A 8 72.084 20.539 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 8 73.437 19.732 0.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 72.828 18.649 -1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 72.560 17.602 -0.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 71.249 18.383 -1.049 1.00 0.00 H new ATOM 114 N GLN A 9 68.418 23.213 1.561 1.00 0.00 N ATOM 115 CA GLN A 9 67.002 23.295 1.878 1.00 0.00 C ATOM 116 C GLN A 9 66.297 21.991 1.495 1.00 0.00 C ATOM 117 O GLN A 9 65.693 21.900 0.427 1.00 0.00 O ATOM 118 CB GLN A 9 66.353 24.494 1.186 1.00 0.00 C ATOM 119 CG GLN A 9 66.508 25.763 2.027 1.00 0.00 C ATOM 120 CD GLN A 9 65.387 25.875 3.061 1.00 0.00 C ATOM 121 OE1 GLN A 9 64.211 25.917 2.740 1.00 0.00 O ATOM 122 NE2 GLN A 9 65.815 25.923 4.320 1.00 0.00 N ATOM 0 H GLN A 9 68.631 23.189 0.564 1.00 0.00 H new ATOM 0 HA GLN A 9 66.898 23.440 2.953 1.00 0.00 H new ATOM 0 HB2 GLN A 9 66.809 24.644 0.207 1.00 0.00 H new ATOM 0 HB3 GLN A 9 65.295 24.292 1.017 1.00 0.00 H new ATOM 0 HG2 GLN A 9 67.474 25.753 2.532 1.00 0.00 H new ATOM 0 HG3 GLN A 9 66.497 26.638 1.377 1.00 0.00 H new ATOM 0 HE21 GLN A 9 66.814 25.883 4.521 1.00 0.00 H new ATOM 0 HE22 GLN A 9 65.144 25.999 5.084 1.00 0.00 H new ATOM 131 N ASP A 10 66.396 21.017 2.387 1.00 0.00 N ATOM 132 CA ASP A 10 65.775 19.724 2.156 1.00 0.00 C ATOM 133 C ASP A 10 64.255 19.892 2.116 1.00 0.00 C ATOM 134 O ASP A 10 63.674 20.517 3.003 1.00 0.00 O ATOM 135 CB ASP A 10 66.113 18.741 3.278 1.00 0.00 C ATOM 136 CG ASP A 10 67.475 18.055 3.149 1.00 0.00 C ATOM 137 OD1 ASP A 10 68.488 18.782 3.233 1.00 0.00 O ATOM 138 OD2 ASP A 10 67.471 16.818 2.967 1.00 0.00 O ATOM 0 H ASP A 10 66.897 21.097 3.272 1.00 0.00 H new ATOM 0 HA ASP A 10 66.152 19.334 1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 10 66.080 19.273 4.229 1.00 0.00 H new ATOM 0 HB3 ASP A 10 65.339 17.974 3.314 1.00 0.00 H new ATOM 143 N ARG A 11 63.655 19.326 1.080 1.00 0.00 N ATOM 144 CA ARG A 11 62.214 19.405 0.915 1.00 0.00 C ATOM 145 C ARG A 11 61.685 18.133 0.250 1.00 0.00 C ATOM 146 O ARG A 11 62.307 17.604 -0.671 1.00 0.00 O ATOM 147 CB ARG A 11 61.823 20.615 0.065 1.00 0.00 C ATOM 148 CG ARG A 11 62.428 20.520 -1.338 1.00 0.00 C ATOM 149 CD ARG A 11 63.439 21.642 -1.577 1.00 0.00 C ATOM 150 NE ARG A 11 63.444 22.022 -3.007 1.00 0.00 N ATOM 151 CZ ARG A 11 64.154 23.041 -3.512 1.00 0.00 C ATOM 152 NH1 ARG A 11 64.919 23.789 -2.705 1.00 0.00 N ATOM 153 NH2 ARG A 11 64.097 23.312 -4.823 1.00 0.00 N ATOM 0 H ARG A 11 64.141 18.810 0.346 1.00 0.00 H new ATOM 0 HA ARG A 11 61.773 19.512 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 11 60.737 20.677 -0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 11 62.163 21.530 0.550 1.00 0.00 H new ATOM 0 HG2 ARG A 11 62.916 19.553 -1.462 1.00 0.00 H new ATOM 0 HG3 ARG A 11 61.635 20.575 -2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 11 63.187 22.507 -0.963 1.00 0.00 H new ATOM 0 HD3 ARG A 11 64.434 21.316 -1.275 1.00 0.00 H new ATOM 0 HE ARG A 11 62.871 21.474 -3.649 1.00 0.00 H new ATOM 0 HH11 ARG A 11 64.961 23.583 -1.707 1.00 0.00 H new ATOM 0 HH12 ARG A 11 65.459 24.564 -3.089 1.00 0.00 H new ATOM 0 HH21 ARG A 11 63.514 22.743 -5.436 1.00 0.00 H new ATOM 0 HH22 ARG A 11 64.637 24.087 -5.207 1.00 0.00 H new ATOM 167 N GLN A 12 60.543 17.676 0.742 1.00 0.00 N ATOM 168 CA GLN A 12 59.923 16.476 0.208 1.00 0.00 C ATOM 169 C GLN A 12 58.483 16.354 0.709 1.00 0.00 C ATOM 170 O GLN A 12 58.108 16.988 1.693 1.00 0.00 O ATOM 171 CB GLN A 12 60.737 15.231 0.569 1.00 0.00 C ATOM 172 CG GLN A 12 60.716 14.981 2.078 1.00 0.00 C ATOM 173 CD GLN A 12 61.419 13.667 2.427 1.00 0.00 C ATOM 174 OE1 GLN A 12 62.632 13.553 2.385 1.00 0.00 O ATOM 175 NE2 GLN A 12 60.589 12.686 2.772 1.00 0.00 N ATOM 0 H GLN A 12 60.030 18.116 1.506 1.00 0.00 H new ATOM 0 HA GLN A 12 59.903 16.554 -0.879 1.00 0.00 H new ATOM 0 HB2 GLN A 12 60.332 14.364 0.047 1.00 0.00 H new ATOM 0 HB3 GLN A 12 61.766 15.354 0.231 1.00 0.00 H new ATOM 0 HG2 GLN A 12 61.205 15.807 2.594 1.00 0.00 H new ATOM 0 HG3 GLN A 12 59.685 14.951 2.431 1.00 0.00 H new ATOM 0 HE21 GLN A 12 59.582 12.851 2.786 1.00 0.00 H new ATOM 0 HE22 GLN A 12 60.959 11.769 3.023 1.00 0.00 H new ATOM 184 N GLY A 13 57.715 15.532 0.010 1.00 0.00 N ATOM 185 CA GLY A 13 56.323 15.318 0.371 1.00 0.00 C ATOM 186 C GLY A 13 55.428 15.320 -0.870 1.00 0.00 C ATOM 187 O GLY A 13 55.875 14.975 -1.962 1.00 0.00 O ATOM 0 H GLY A 13 58.030 15.006 -0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 13 56.222 14.368 0.895 1.00 0.00 H new ATOM 0 HA3 GLY A 13 55.998 16.098 1.059 1.00 0.00 H new ATOM 191 N GLY A 14 54.180 15.712 -0.659 1.00 0.00 N ATOM 192 CA GLY A 14 53.218 15.765 -1.746 1.00 0.00 C ATOM 193 C GLY A 14 52.562 14.399 -1.963 1.00 0.00 C ATOM 194 O GLY A 14 53.071 13.381 -1.497 1.00 0.00 O ATOM 0 H GLY A 14 53.813 15.996 0.249 1.00 0.00 H new ATOM 0 HA2 GLY A 14 52.453 16.509 -1.524 1.00 0.00 H new ATOM 0 HA3 GLY A 14 53.716 16.083 -2.662 1.00 0.00 H new ATOM 198 N GLU A 15 51.442 14.422 -2.670 1.00 0.00 N ATOM 199 CA GLU A 15 50.711 13.199 -2.954 1.00 0.00 C ATOM 200 C GLU A 15 50.219 12.559 -1.654 1.00 0.00 C ATOM 201 O GLU A 15 50.760 11.546 -1.213 1.00 0.00 O ATOM 202 CB GLU A 15 51.570 12.220 -3.756 1.00 0.00 C ATOM 203 CG GLU A 15 50.736 11.498 -4.816 1.00 0.00 C ATOM 204 CD GLU A 15 50.586 10.013 -4.478 1.00 0.00 C ATOM 205 OE1 GLU A 15 51.609 9.301 -4.585 1.00 0.00 O ATOM 206 OE2 GLU A 15 49.453 9.624 -4.121 1.00 0.00 O ATOM 0 H GLU A 15 51.023 15.269 -3.055 1.00 0.00 H new ATOM 0 HA GLU A 15 49.843 13.452 -3.562 1.00 0.00 H new ATOM 0 HB2 GLU A 15 52.388 12.757 -4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 15 52.020 11.490 -3.083 1.00 0.00 H new ATOM 0 HG2 GLU A 15 49.751 11.960 -4.886 1.00 0.00 H new ATOM 0 HG3 GLU A 15 51.209 11.607 -5.792 1.00 0.00 H new ATOM 332 N ASP A 22 49.101 20.007 11.129 1.00 0.00 N ATOM 333 CA ASP A 22 48.713 20.822 12.268 1.00 0.00 C ATOM 334 C ASP A 22 47.803 21.956 11.792 1.00 0.00 C ATOM 335 O ASP A 22 47.954 22.452 10.677 1.00 0.00 O ATOM 336 CB ASP A 22 49.936 21.448 12.939 1.00 0.00 C ATOM 337 CG ASP A 22 49.859 21.545 14.464 1.00 0.00 C ATOM 338 OD1 ASP A 22 49.330 22.571 14.942 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.331 20.589 15.117 1.00 0.00 O ATOM 0 HA ASP A 22 48.199 20.179 12.983 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.817 20.864 12.671 1.00 0.00 H new ATOM 0 HB3 ASP A 22 50.081 22.449 12.533 1.00 0.00 H new ATOM 344 N ARG A 23 46.877 22.333 12.661 1.00 0.00 N ATOM 345 CA ARG A 23 45.942 23.400 12.344 1.00 0.00 C ATOM 346 C ARG A 23 46.675 24.740 12.263 1.00 0.00 C ATOM 347 O ARG A 23 46.074 25.760 11.929 1.00 0.00 O ATOM 348 CB ARG A 23 44.834 23.493 13.396 1.00 0.00 C ATOM 349 CG ARG A 23 43.869 22.312 13.281 1.00 0.00 C ATOM 350 CD ARG A 23 43.088 22.368 11.967 1.00 0.00 C ATOM 351 NE ARG A 23 41.685 22.758 12.228 1.00 0.00 N ATOM 352 CZ ARG A 23 40.744 22.861 11.279 1.00 0.00 C ATOM 353 NH1 ARG A 23 41.051 22.601 10.001 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.497 23.222 11.608 1.00 0.00 N ATOM 0 H ARG A 23 46.754 21.919 13.585 1.00 0.00 H new ATOM 0 HA ARG A 23 45.491 23.170 11.379 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.275 23.512 14.393 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.287 24.428 13.272 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.425 21.376 13.338 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.175 22.322 14.121 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.553 23.083 11.289 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.118 21.396 11.475 1.00 0.00 H new ATOM 0 HE ARG A 23 41.417 22.961 13.191 1.00 0.00 H new ATOM 0 HH11 ARG A 23 42.000 22.325 9.751 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.335 22.679 9.278 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.263 23.419 12.581 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.781 23.300 10.885 1.00 0.00 H new ATOM 368 N ASP A 24 47.961 24.696 12.575 1.00 0.00 N ATOM 369 CA ASP A 24 48.782 25.895 12.543 1.00 0.00 C ATOM 370 C ASP A 24 50.043 25.622 11.721 1.00 0.00 C ATOM 371 O ASP A 24 51.072 26.263 11.927 1.00 0.00 O ATOM 372 CB ASP A 24 49.215 26.304 13.953 1.00 0.00 C ATOM 373 CG ASP A 24 48.711 27.674 14.412 1.00 0.00 C ATOM 374 OD1 ASP A 24 48.409 28.495 13.520 1.00 0.00 O ATOM 375 OD2 ASP A 24 48.640 27.868 15.645 1.00 0.00 O ATOM 0 H ASP A 24 48.456 23.848 12.852 1.00 0.00 H new ATOM 0 HA ASP A 24 48.191 26.697 12.101 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.865 25.550 14.658 1.00 0.00 H new ATOM 0 HB3 ASP A 24 50.304 26.300 13.998 1.00 0.00 H new ATOM 380 N GLN A 25 49.921 24.671 10.807 1.00 0.00 N ATOM 381 CA GLN A 25 51.039 24.305 9.953 1.00 0.00 C ATOM 382 C GLN A 25 50.724 24.644 8.495 1.00 0.00 C ATOM 383 O GLN A 25 49.615 25.070 8.178 1.00 0.00 O ATOM 384 CB GLN A 25 51.387 22.824 10.110 1.00 0.00 C ATOM 385 CG GLN A 25 52.732 22.649 10.818 1.00 0.00 C ATOM 386 CD GLN A 25 53.072 21.168 10.993 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.902 20.357 10.098 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.559 20.862 12.192 1.00 0.00 N ATOM 0 H GLN A 25 49.065 24.142 10.639 1.00 0.00 H new ATOM 0 HA GLN A 25 51.911 24.882 10.260 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.605 22.321 10.678 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.424 22.349 9.129 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.516 23.140 10.242 1.00 0.00 H new ATOM 0 HG3 GLN A 25 52.700 23.136 11.793 1.00 0.00 H new ATOM 0 HE21 GLN A 25 53.676 21.591 12.896 1.00 0.00 H new ATOM 0 HE22 GLN A 25 53.816 19.899 12.408 1.00 0.00 H new ATOM 397 N CYS A 26 51.720 24.440 7.646 1.00 0.00 N ATOM 398 CA CYS A 26 51.564 24.718 6.228 1.00 0.00 C ATOM 399 C CYS A 26 51.336 23.391 5.501 1.00 0.00 C ATOM 400 O CYS A 26 52.075 22.431 5.708 1.00 0.00 O ATOM 401 CB CYS A 26 52.767 25.478 5.664 1.00 0.00 C ATOM 402 SG CYS A 26 52.495 25.855 3.895 1.00 0.00 S ATOM 0 H CYS A 26 52.638 24.085 7.913 1.00 0.00 H new ATOM 0 HA CYS A 26 50.703 25.368 6.075 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.918 26.402 6.222 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.672 24.882 5.782 1.00 0.00 H new ATOM 0 HG CYS A 26 53.306 26.801 3.523 1.00 0.00 H new ATOM 407 N ALA A 27 50.309 23.381 4.664 1.00 0.00 N ATOM 408 CA ALA A 27 49.973 22.188 3.905 1.00 0.00 C ATOM 409 C ALA A 27 50.713 22.216 2.566 1.00 0.00 C ATOM 410 O ALA A 27 50.261 21.620 1.590 1.00 0.00 O ATOM 411 CB ALA A 27 48.456 22.104 3.731 1.00 0.00 C ATOM 0 H ALA A 27 49.698 24.180 4.495 1.00 0.00 H new ATOM 0 HA ALA A 27 50.290 21.292 4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.204 21.209 3.162 1.00 0.00 H new ATOM 0 HB2 ALA A 27 47.979 22.057 4.710 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.102 22.986 3.197 1.00 0.00 H new ATOM 417 N TYR A 28 51.839 22.916 2.563 1.00 0.00 N ATOM 418 CA TYR A 28 52.647 23.028 1.360 1.00 0.00 C ATOM 419 C TYR A 28 54.093 22.608 1.629 1.00 0.00 C ATOM 420 O TYR A 28 54.589 21.658 1.024 1.00 0.00 O ATOM 421 CB TYR A 28 52.622 24.509 0.974 1.00 0.00 C ATOM 422 CG TYR A 28 53.088 24.787 -0.457 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.400 24.551 -0.813 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.195 25.272 -1.391 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.838 24.812 -2.160 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.633 25.533 -2.737 1.00 0.00 C ATOM 427 CZ TYR A 28 53.933 25.290 -3.056 1.00 0.00 C ATOM 428 OH TYR A 28 54.346 25.537 -4.328 1.00 0.00 O ATOM 0 H TYR A 28 52.210 23.411 3.374 1.00 0.00 H new ATOM 0 HA TYR A 28 52.256 22.383 0.573 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.607 24.888 1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.255 25.065 1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.098 24.171 -0.082 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.168 25.456 -1.112 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.862 24.632 -2.452 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.945 25.913 -3.477 1.00 0.00 H new ATOM 0 HH TYR A 28 53.565 25.641 -4.911 1.00 0.00 H new ATOM 438 N CYS A 29 54.728 23.335 2.536 1.00 0.00 N ATOM 439 CA CYS A 29 56.107 23.048 2.892 1.00 0.00 C ATOM 440 C CYS A 29 56.109 22.212 4.173 1.00 0.00 C ATOM 441 O CYS A 29 57.017 21.411 4.396 1.00 0.00 O ATOM 442 CB CYS A 29 56.930 24.329 3.046 1.00 0.00 C ATOM 443 SG CYS A 29 56.149 25.428 4.283 1.00 0.00 S ATOM 0 H CYS A 29 54.313 24.122 3.035 1.00 0.00 H new ATOM 0 HA CYS A 29 56.582 22.483 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 29 57.946 24.084 3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.004 24.841 2.087 1.00 0.00 H new ATOM 0 HG CYS A 29 54.898 25.606 3.977 1.00 0.00 H new ATOM 448 N LYS A 30 55.083 22.425 4.983 1.00 0.00 N ATOM 449 CA LYS A 30 54.955 21.701 6.236 1.00 0.00 C ATOM 450 C LYS A 30 55.580 22.525 7.363 1.00 0.00 C ATOM 451 O LYS A 30 56.002 21.975 8.379 1.00 0.00 O ATOM 452 CB LYS A 30 55.542 20.294 6.104 1.00 0.00 C ATOM 453 CG LYS A 30 54.736 19.285 6.924 1.00 0.00 C ATOM 454 CD LYS A 30 53.373 19.021 6.282 1.00 0.00 C ATOM 455 CE LYS A 30 53.524 18.247 4.971 1.00 0.00 C ATOM 456 NZ LYS A 30 53.211 16.814 5.175 1.00 0.00 N ATOM 0 H LYS A 30 54.332 23.089 4.796 1.00 0.00 H new ATOM 0 HA LYS A 30 53.904 21.561 6.489 1.00 0.00 H new ATOM 0 HB2 LYS A 30 55.547 19.995 5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.579 20.296 6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 30 55.291 18.350 7.005 1.00 0.00 H new ATOM 0 HG3 LYS A 30 54.598 19.662 7.937 1.00 0.00 H new ATOM 0 HD2 LYS A 30 52.746 18.456 6.972 1.00 0.00 H new ATOM 0 HD3 LYS A 30 52.867 19.968 6.093 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.859 18.666 4.216 1.00 0.00 H new ATOM 0 HE3 LYS A 30 54.541 18.353 4.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 53.319 16.304 4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 53.862 16.413 5.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.232 16.717 5.513 1.00 0.00 H new ATOM 470 N GLU A 31 55.618 23.832 7.145 1.00 0.00 N ATOM 471 CA GLU A 31 56.184 24.738 8.130 1.00 0.00 C ATOM 472 C GLU A 31 55.105 25.198 9.111 1.00 0.00 C ATOM 473 O GLU A 31 53.962 25.428 8.719 1.00 0.00 O ATOM 474 CB GLU A 31 56.855 25.934 7.453 1.00 0.00 C ATOM 475 CG GLU A 31 58.323 25.634 7.138 1.00 0.00 C ATOM 476 CD GLU A 31 58.443 24.621 5.998 1.00 0.00 C ATOM 477 OE1 GLU A 31 57.877 23.518 6.158 1.00 0.00 O ATOM 478 OE2 GLU A 31 59.098 24.971 4.993 1.00 0.00 O ATOM 0 H GLU A 31 55.266 24.285 6.301 1.00 0.00 H new ATOM 0 HA GLU A 31 56.951 24.202 8.689 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.325 26.180 6.533 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.790 26.807 8.102 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.836 26.556 6.865 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.818 25.245 8.028 1.00 0.00 H new ATOM 485 N LYS A 32 55.505 25.318 10.369 1.00 0.00 N ATOM 486 CA LYS A 32 54.585 25.748 11.409 1.00 0.00 C ATOM 487 C LYS A 32 54.667 27.267 11.560 1.00 0.00 C ATOM 488 O LYS A 32 55.745 27.816 11.781 1.00 0.00 O ATOM 489 CB LYS A 32 54.852 24.984 12.707 1.00 0.00 C ATOM 490 CG LYS A 32 56.296 25.183 13.174 1.00 0.00 C ATOM 491 CD LYS A 32 56.367 25.323 14.695 1.00 0.00 C ATOM 492 CE LYS A 32 57.792 25.094 15.202 1.00 0.00 C ATOM 493 NZ LYS A 32 57.777 24.684 16.624 1.00 0.00 N ATOM 0 H LYS A 32 56.453 25.125 10.691 1.00 0.00 H new ATOM 0 HA LYS A 32 53.558 25.511 11.132 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.165 25.325 13.482 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.658 23.922 12.555 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.905 24.337 12.855 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.715 26.073 12.704 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.028 26.317 14.988 1.00 0.00 H new ATOM 0 HD3 LYS A 32 55.692 24.606 15.161 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.279 24.326 14.601 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.376 26.007 15.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 58.752 24.533 16.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.331 25.430 17.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 57.237 23.801 16.725 1.00 0.00 H new ATOM 507 N GLY A 33 53.511 27.905 11.437 1.00 0.00 N ATOM 508 CA GLY A 33 53.439 29.352 11.558 1.00 0.00 C ATOM 509 C GLY A 33 52.531 29.946 10.480 1.00 0.00 C ATOM 510 O GLY A 33 51.631 30.728 10.784 1.00 0.00 O ATOM 0 H GLY A 33 52.618 27.447 11.255 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.062 29.620 12.545 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.439 29.778 11.472 1.00 0.00 H new ATOM 514 N HIS A 34 52.798 29.554 9.243 1.00 0.00 N ATOM 515 CA HIS A 34 52.016 30.039 8.118 1.00 0.00 C ATOM 516 C HIS A 34 51.239 28.878 7.496 1.00 0.00 C ATOM 517 O HIS A 34 51.582 27.716 7.700 1.00 0.00 O ATOM 518 CB HIS A 34 52.908 30.764 7.109 1.00 0.00 C ATOM 519 CG HIS A 34 53.775 29.844 6.283 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.068 29.506 6.646 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.523 29.196 5.110 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.560 28.691 5.726 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.602 28.499 4.775 1.00 0.00 N ATOM 0 H HIS A 34 53.545 28.906 8.995 1.00 0.00 H new ATOM 0 HA HIS A 34 51.289 30.773 8.465 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.279 31.351 6.440 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.548 31.466 7.644 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.558 29.830 7.480 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.602 29.242 4.549 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.548 28.254 5.728 1.00 0.00 H new ATOM 531 N TRP A 35 50.204 29.235 6.747 1.00 0.00 N ATOM 532 CA TRP A 35 49.375 28.237 6.093 1.00 0.00 C ATOM 533 C TRP A 35 49.797 28.161 4.624 1.00 0.00 C ATOM 534 O TRP A 35 50.528 29.023 4.140 1.00 0.00 O ATOM 535 CB TRP A 35 47.890 28.556 6.273 1.00 0.00 C ATOM 536 CG TRP A 35 47.252 27.886 7.492 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.612 27.998 8.778 1.00 0.00 C ATOM 538 CD2 TRP A 35 46.121 26.990 7.487 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.800 27.243 9.599 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.864 26.610 8.789 1.00 0.00 C ATOM 541 CE3 TRP A 35 45.340 26.516 6.418 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.826 25.740 9.143 1.00 0.00 C ATOM 543 CZ3 TRP A 35 44.307 25.646 6.789 1.00 0.00 C ATOM 544 CH2 TRP A 35 44.036 25.254 8.095 1.00 0.00 C ATOM 0 H TRP A 35 49.922 30.201 6.579 1.00 0.00 H new ATOM 0 HA TRP A 35 49.519 27.257 6.547 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.769 29.636 6.360 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.351 28.246 5.378 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.435 28.604 9.128 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.873 27.164 10.613 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.522 26.800 5.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.645 25.459 10.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.677 25.252 6.005 1.00 0.00 H new ATOM 0 HH2 TRP A 35 43.219 24.577 8.300 1.00 0.00 H new ATOM 555 N ALA A 36 49.317 27.121 3.957 1.00 0.00 N ATOM 556 CA ALA A 36 49.635 26.922 2.555 1.00 0.00 C ATOM 557 C ALA A 36 49.161 28.134 1.750 1.00 0.00 C ATOM 558 O ALA A 36 49.808 28.535 0.784 1.00 0.00 O ATOM 559 CB ALA A 36 49.002 25.616 2.068 1.00 0.00 C ATOM 0 H ALA A 36 48.711 26.408 4.363 1.00 0.00 H new ATOM 0 HA ALA A 36 50.713 26.835 2.416 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.241 25.466 1.015 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.394 24.782 2.651 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.920 25.668 2.191 1.00 0.00 H new ATOM 565 N LYS A 37 48.034 28.684 2.179 1.00 0.00 N ATOM 566 CA LYS A 37 47.465 29.843 1.511 1.00 0.00 C ATOM 567 C LYS A 37 48.396 31.042 1.701 1.00 0.00 C ATOM 568 O LYS A 37 48.196 32.090 1.089 1.00 0.00 O ATOM 569 CB LYS A 37 46.035 30.091 1.994 1.00 0.00 C ATOM 570 CG LYS A 37 45.045 29.178 1.268 1.00 0.00 C ATOM 571 CD LYS A 37 45.062 27.769 1.861 1.00 0.00 C ATOM 572 CE LYS A 37 44.091 26.850 1.116 1.00 0.00 C ATOM 573 NZ LYS A 37 44.478 25.432 1.296 1.00 0.00 N ATOM 0 H LYS A 37 47.500 28.349 2.981 1.00 0.00 H new ATOM 0 HA LYS A 37 47.387 29.666 0.438 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.975 29.917 3.068 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.766 31.133 1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.040 29.595 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.296 29.133 0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 37 46.071 27.359 1.806 1.00 0.00 H new ATOM 0 HD3 LYS A 37 44.792 27.811 2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.077 27.006 1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 37 44.086 27.100 0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 43.809 24.822 0.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 45.437 25.284 0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 44.460 25.193 2.308 1.00 0.00 H new ATOM 587 N ASP A 38 49.393 30.850 2.552 1.00 0.00 N ATOM 588 CA ASP A 38 50.354 31.902 2.830 1.00 0.00 C ATOM 589 C ASP A 38 51.768 31.323 2.775 1.00 0.00 C ATOM 590 O ASP A 38 52.668 31.806 3.462 1.00 0.00 O ATOM 591 CB ASP A 38 50.138 32.491 4.226 1.00 0.00 C ATOM 592 CG ASP A 38 50.173 34.019 4.295 1.00 0.00 C ATOM 593 OD1 ASP A 38 51.159 34.589 3.780 1.00 0.00 O ATOM 594 OD2 ASP A 38 49.213 34.584 4.863 1.00 0.00 O ATOM 0 H ASP A 38 49.556 29.980 3.059 1.00 0.00 H new ATOM 0 HA ASP A 38 50.221 32.685 2.084 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.175 32.147 4.604 1.00 0.00 H new ATOM 0 HB3 ASP A 38 50.903 32.094 4.894 1.00 0.00 H new ATOM 599 N CYS A 39 51.921 30.296 1.952 1.00 0.00 N ATOM 600 CA CYS A 39 53.211 29.645 1.799 1.00 0.00 C ATOM 601 C CYS A 39 54.103 30.543 0.938 1.00 0.00 C ATOM 602 O CYS A 39 53.672 31.034 -0.104 1.00 0.00 O ATOM 603 CB CYS A 39 53.070 28.242 1.205 1.00 0.00 C ATOM 604 SG CYS A 39 54.670 27.357 1.305 1.00 0.00 S ATOM 0 H CYS A 39 51.173 29.899 1.384 1.00 0.00 H new ATOM 0 HA CYS A 39 53.671 29.509 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.303 27.685 1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.746 28.309 0.166 1.00 0.00 H new ATOM 0 HG CYS A 39 54.625 26.293 0.559 1.00 0.00 H new ATOM 609 N PRO A 40 55.361 30.734 1.417 1.00 0.00 N ATOM 610 CA PRO A 40 56.316 31.563 0.703 1.00 0.00 C ATOM 611 C PRO A 40 56.859 30.836 -0.530 1.00 0.00 C ATOM 612 O PRO A 40 57.701 31.371 -1.249 1.00 0.00 O ATOM 613 CB PRO A 40 57.395 31.889 1.723 1.00 0.00 C ATOM 614 CG PRO A 40 57.248 30.857 2.829 1.00 0.00 C ATOM 615 CD PRO A 40 55.905 30.168 2.648 1.00 0.00 C ATOM 0 HA PRO A 40 55.869 32.476 0.311 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.386 31.840 1.272 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.272 32.899 2.113 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.059 30.130 2.783 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.303 31.335 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.022 29.087 2.569 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.246 30.356 3.496 1.00 0.00 H new ATOM 623 N LYS A 41 56.353 29.629 -0.735 1.00 0.00 N ATOM 624 CA LYS A 41 56.778 28.824 -1.868 1.00 0.00 C ATOM 625 C LYS A 41 55.807 29.037 -3.031 1.00 0.00 C ATOM 626 O LYS A 41 56.164 28.826 -4.189 1.00 0.00 O ATOM 627 CB LYS A 41 56.932 27.358 -1.456 1.00 0.00 C ATOM 628 CG LYS A 41 58.372 27.053 -1.040 1.00 0.00 C ATOM 629 CD LYS A 41 58.418 26.417 0.350 1.00 0.00 C ATOM 630 CE LYS A 41 59.084 25.041 0.301 1.00 0.00 C ATOM 631 NZ LYS A 41 59.745 24.739 1.591 1.00 0.00 N ATOM 0 H LYS A 41 55.654 29.189 -0.137 1.00 0.00 H new ATOM 0 HA LYS A 41 57.763 29.140 -2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.256 27.136 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.645 26.712 -2.285 1.00 0.00 H new ATOM 0 HG2 LYS A 41 58.830 26.381 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.958 27.972 -1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.966 27.066 1.033 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.406 26.321 0.744 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.338 24.277 0.080 1.00 0.00 H new ATOM 0 HE3 LYS A 41 59.817 25.014 -0.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 60.775 24.842 1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.404 25.399 2.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.522 23.764 1.876 1.00 0.00 H new ATOM 667 N PRO A 43 54.469 29.538 -5.946 1.00 0.00 N ATOM 668 CA PRO A 43 55.071 30.039 -7.170 1.00 0.00 C ATOM 669 C PRO A 43 54.051 30.819 -8.003 1.00 0.00 C ATOM 670 O PRO A 43 54.179 32.032 -8.171 1.00 0.00 O ATOM 671 CB PRO A 43 55.601 28.806 -7.882 1.00 0.00 C ATOM 672 CG PRO A 43 54.872 27.623 -7.266 1.00 0.00 C ATOM 673 CD PRO A 43 54.202 28.103 -5.988 1.00 0.00 C ATOM 0 HA PRO A 43 55.876 30.750 -6.982 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.415 28.864 -8.954 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.679 28.712 -7.750 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.131 27.228 -7.960 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.570 26.814 -7.051 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.131 27.900 -6.002 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.611 27.598 -5.113 1.00 0.00 H new ATOM 681 N ARG A 44 53.063 30.092 -8.502 1.00 0.00 N ATOM 682 CA ARG A 44 52.022 30.700 -9.314 1.00 0.00 C ATOM 683 C ARG A 44 50.749 29.853 -9.266 1.00 0.00 C ATOM 684 O ARG A 44 50.745 28.764 -8.693 1.00 0.00 O ATOM 685 CB ARG A 44 52.473 30.848 -10.768 1.00 0.00 C ATOM 686 CG ARG A 44 51.969 32.163 -11.367 1.00 0.00 C ATOM 687 CD ARG A 44 53.080 33.213 -11.401 1.00 0.00 C ATOM 688 NE ARG A 44 53.198 33.782 -12.762 1.00 0.00 N ATOM 689 CZ ARG A 44 53.924 34.868 -13.062 1.00 0.00 C ATOM 690 NH1 ARG A 44 54.602 35.508 -12.100 1.00 0.00 N ATOM 691 NH2 ARG A 44 53.973 35.313 -14.325 1.00 0.00 N ATOM 0 H ARG A 44 52.961 29.087 -8.360 1.00 0.00 H new ATOM 0 HA ARG A 44 51.820 31.690 -8.906 1.00 0.00 H new ATOM 0 HB2 ARG A 44 53.561 30.814 -10.820 1.00 0.00 H new ATOM 0 HB3 ARG A 44 52.099 30.010 -11.356 1.00 0.00 H new ATOM 0 HG2 ARG A 44 51.599 31.988 -12.377 1.00 0.00 H new ATOM 0 HG3 ARG A 44 51.130 32.536 -10.780 1.00 0.00 H new ATOM 0 HD2 ARG A 44 52.865 34.005 -10.684 1.00 0.00 H new ATOM 0 HD3 ARG A 44 54.027 32.762 -11.103 1.00 0.00 H new ATOM 0 HE ARG A 44 52.695 33.319 -13.519 1.00 0.00 H new ATOM 0 HH11 ARG A 44 54.566 35.169 -11.139 1.00 0.00 H new ATOM 0 HH12 ARG A 44 55.154 36.334 -12.329 1.00 0.00 H new ATOM 0 HH21 ARG A 44 53.458 34.825 -15.058 1.00 0.00 H new ATOM 0 HH22 ARG A 44 54.525 36.139 -14.553 1.00 0.00 H new ATOM 705 N GLY A 45 49.700 30.385 -9.874 1.00 0.00 N ATOM 706 CA GLY A 45 48.423 29.691 -9.908 1.00 0.00 C ATOM 707 C GLY A 45 47.398 30.468 -10.737 1.00 0.00 C ATOM 708 O GLY A 45 47.678 31.574 -11.198 1.00 0.00 O ATOM 0 H GLY A 45 49.707 31.289 -10.347 1.00 0.00 H new ATOM 0 HA2 GLY A 45 48.558 28.695 -10.330 1.00 0.00 H new ATOM 0 HA3 GLY A 45 48.050 29.559 -8.892 1.00 0.00 H new ATOM 712 N PRO A 46 46.202 29.843 -10.905 1.00 0.00 N ATOM 713 CA PRO A 46 45.953 28.535 -10.325 1.00 0.00 C ATOM 714 C PRO A 46 46.676 27.440 -11.113 1.00 0.00 C ATOM 715 O PRO A 46 46.877 27.568 -12.320 1.00 0.00 O ATOM 716 CB PRO A 46 44.442 28.379 -10.340 1.00 0.00 C ATOM 717 CG PRO A 46 43.927 29.397 -11.346 1.00 0.00 C ATOM 718 CD PRO A 46 45.060 30.364 -11.649 1.00 0.00 C ATOM 0 HA PRO A 46 46.339 28.444 -9.310 1.00 0.00 H new ATOM 0 HB2 PRO A 46 44.157 27.367 -10.628 1.00 0.00 H new ATOM 0 HB3 PRO A 46 44.021 28.560 -9.351 1.00 0.00 H new ATOM 0 HG2 PRO A 46 43.595 28.899 -12.257 1.00 0.00 H new ATOM 0 HG3 PRO A 46 43.066 29.931 -10.943 1.00 0.00 H new ATOM 0 HD2 PRO A 46 45.270 30.406 -12.718 1.00 0.00 H new ATOM 0 HD3 PRO A 46 44.811 31.377 -11.333 1.00 0.00 H new ATOM 726 N ARG A 47 47.045 26.387 -10.399 1.00 0.00 N ATOM 727 CA ARG A 47 47.740 25.271 -11.017 1.00 0.00 C ATOM 728 C ARG A 47 47.079 23.949 -10.620 1.00 0.00 C ATOM 729 O ARG A 47 46.659 23.779 -9.477 1.00 0.00 O ATOM 730 CB ARG A 47 49.213 25.241 -10.601 1.00 0.00 C ATOM 731 CG ARG A 47 50.047 24.434 -11.598 1.00 0.00 C ATOM 732 CD ARG A 47 51.074 23.561 -10.874 1.00 0.00 C ATOM 733 NE ARG A 47 52.419 24.172 -10.974 1.00 0.00 N ATOM 734 CZ ARG A 47 52.878 25.116 -10.141 1.00 0.00 C ATOM 735 NH1 ARG A 47 52.105 25.563 -9.144 1.00 0.00 N ATOM 736 NH2 ARG A 47 54.112 25.613 -10.308 1.00 0.00 N ATOM 0 H ARG A 47 46.876 26.283 -9.399 1.00 0.00 H new ATOM 0 HA ARG A 47 47.681 25.401 -12.098 1.00 0.00 H new ATOM 0 HB2 ARG A 47 49.598 26.259 -10.539 1.00 0.00 H new ATOM 0 HB3 ARG A 47 49.305 24.804 -9.607 1.00 0.00 H new ATOM 0 HG2 ARG A 47 49.392 23.806 -12.201 1.00 0.00 H new ATOM 0 HG3 ARG A 47 50.558 25.111 -12.282 1.00 0.00 H new ATOM 0 HD2 ARG A 47 50.794 23.448 -9.827 1.00 0.00 H new ATOM 0 HD3 ARG A 47 51.086 22.562 -11.310 1.00 0.00 H new ATOM 0 HE ARG A 47 53.034 23.855 -11.723 1.00 0.00 H new ATOM 0 HH11 ARG A 47 51.166 25.185 -9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 47 52.455 26.282 -8.510 1.00 0.00 H new ATOM 0 HH21 ARG A 47 54.700 25.273 -11.069 1.00 0.00 H new ATOM 0 HH22 ARG A 47 54.462 26.332 -9.675 1.00 0.00 H new ATOM 750 N GLY A 48 47.008 23.046 -11.587 1.00 0.00 N ATOM 751 CA GLY A 48 46.405 21.745 -11.353 1.00 0.00 C ATOM 752 C GLY A 48 47.299 20.878 -10.464 1.00 0.00 C ATOM 753 O GLY A 48 48.488 20.724 -10.736 1.00 0.00 O ATOM 0 H GLY A 48 47.358 23.190 -12.534 1.00 0.00 H new ATOM 0 HA2 GLY A 48 45.430 21.871 -10.882 1.00 0.00 H new ATOM 0 HA3 GLY A 48 46.236 21.242 -12.305 1.00 0.00 H new ATOM 757 N PRO A 49 46.676 20.320 -9.393 1.00 0.00 N ATOM 758 CA PRO A 49 47.401 19.473 -8.462 1.00 0.00 C ATOM 759 C PRO A 49 47.667 18.094 -9.069 1.00 0.00 C ATOM 760 O PRO A 49 46.760 17.270 -9.166 1.00 0.00 O ATOM 761 CB PRO A 49 46.529 19.417 -7.218 1.00 0.00 C ATOM 762 CG PRO A 49 45.141 19.847 -7.663 1.00 0.00 C ATOM 763 CD PRO A 49 45.267 20.481 -9.039 1.00 0.00 C ATOM 0 HA PRO A 49 48.390 19.863 -8.221 1.00 0.00 H new ATOM 0 HB2 PRO A 49 46.511 18.411 -6.799 1.00 0.00 H new ATOM 0 HB3 PRO A 49 46.913 20.079 -6.442 1.00 0.00 H new ATOM 0 HG2 PRO A 49 44.469 18.990 -7.698 1.00 0.00 H new ATOM 0 HG3 PRO A 49 44.716 20.557 -6.953 1.00 0.00 H new ATOM 0 HD2 PRO A 49 44.618 19.989 -9.763 1.00 0.00 H new ATOM 0 HD3 PRO A 49 44.981 21.533 -9.018 1.00 0.00 H new ATOM 771 N ARG A 50 48.915 17.886 -9.460 1.00 0.00 N ATOM 772 CA ARG A 50 49.312 16.621 -10.055 1.00 0.00 C ATOM 773 C ARG A 50 50.331 15.911 -9.162 1.00 0.00 C ATOM 774 O ARG A 50 51.278 16.530 -8.680 1.00 0.00 O ATOM 775 CB ARG A 50 49.920 16.832 -11.443 1.00 0.00 C ATOM 776 CG ARG A 50 49.098 16.117 -12.517 1.00 0.00 C ATOM 777 CD ARG A 50 49.848 14.902 -13.064 1.00 0.00 C ATOM 778 NE ARG A 50 49.546 14.725 -14.502 1.00 0.00 N ATOM 779 CZ ARG A 50 49.658 13.561 -15.157 1.00 0.00 C ATOM 780 NH1 ARG A 50 50.065 12.463 -14.505 1.00 0.00 N ATOM 781 NH2 ARG A 50 49.361 13.495 -16.461 1.00 0.00 N ATOM 0 H ARG A 50 49.665 18.572 -9.377 1.00 0.00 H new ATOM 0 HA ARG A 50 48.418 16.005 -10.152 1.00 0.00 H new ATOM 0 HB2 ARG A 50 49.966 17.898 -11.665 1.00 0.00 H new ATOM 0 HB3 ARG A 50 50.944 16.459 -11.456 1.00 0.00 H new ATOM 0 HG2 ARG A 50 48.143 15.801 -12.098 1.00 0.00 H new ATOM 0 HG3 ARG A 50 48.876 16.808 -13.330 1.00 0.00 H new ATOM 0 HD2 ARG A 50 50.921 15.033 -12.923 1.00 0.00 H new ATOM 0 HD3 ARG A 50 49.561 14.008 -12.511 1.00 0.00 H new ATOM 0 HE ARG A 50 49.233 15.541 -15.028 1.00 0.00 H new ATOM 0 HH11 ARG A 50 50.289 12.514 -13.511 1.00 0.00 H new ATOM 0 HH12 ARG A 50 50.151 11.577 -15.003 1.00 0.00 H new ATOM 0 HH21 ARG A 50 49.049 14.331 -16.956 1.00 0.00 H new ATOM 0 HH22 ARG A 50 49.446 12.609 -16.959 1.00 0.00 H new ATOM 795 N PRO A 51 50.097 14.587 -8.963 1.00 0.00 N ATOM 796 CA PRO A 51 50.983 13.786 -8.135 1.00 0.00 C ATOM 797 C PRO A 51 52.290 13.479 -8.870 1.00 0.00 C ATOM 798 O PRO A 51 52.366 13.608 -10.090 1.00 0.00 O ATOM 799 CB PRO A 51 50.184 12.536 -7.797 1.00 0.00 C ATOM 800 CG PRO A 51 49.063 12.470 -8.821 1.00 0.00 C ATOM 801 CD PRO A 51 48.986 13.819 -9.517 1.00 0.00 C ATOM 0 HA PRO A 51 51.291 14.303 -7.226 1.00 0.00 H new ATOM 0 HB2 PRO A 51 50.811 11.646 -7.846 1.00 0.00 H new ATOM 0 HB3 PRO A 51 49.785 12.589 -6.784 1.00 0.00 H new ATOM 0 HG2 PRO A 51 49.254 11.678 -9.545 1.00 0.00 H new ATOM 0 HG3 PRO A 51 48.116 12.237 -8.335 1.00 0.00 H new ATOM 0 HD2 PRO A 51 49.078 13.713 -10.598 1.00 0.00 H new ATOM 0 HD3 PRO A 51 48.032 14.309 -9.325 1.00 0.00 H new ATOM 809 N GLN A 52 53.287 13.078 -8.095 1.00 0.00 N ATOM 810 CA GLN A 52 54.587 12.751 -8.656 1.00 0.00 C ATOM 811 C GLN A 52 55.298 11.716 -7.782 1.00 0.00 C ATOM 812 O GLN A 52 56.048 12.074 -6.876 1.00 0.00 O ATOM 813 CB GLN A 52 55.442 14.008 -8.824 1.00 0.00 C ATOM 814 CG GLN A 52 55.638 14.346 -10.303 1.00 0.00 C ATOM 815 CD GLN A 52 56.615 13.371 -10.963 1.00 0.00 C ATOM 816 OE1 GLN A 52 57.770 13.261 -10.587 1.00 0.00 O ATOM 817 NE2 GLN A 52 56.089 12.674 -11.966 1.00 0.00 N ATOM 0 H GLN A 52 53.221 12.972 -7.083 1.00 0.00 H new ATOM 0 HA GLN A 52 54.436 12.319 -9.645 1.00 0.00 H new ATOM 0 HB2 GLN A 52 54.965 14.846 -8.316 1.00 0.00 H new ATOM 0 HB3 GLN A 52 56.412 13.858 -8.350 1.00 0.00 H new ATOM 0 HG2 GLN A 52 54.678 14.310 -10.818 1.00 0.00 H new ATOM 0 HG3 GLN A 52 56.014 15.365 -10.400 1.00 0.00 H new ATOM 0 HE21 GLN A 52 55.114 12.816 -12.229 1.00 0.00 H new ATOM 0 HE22 GLN A 52 56.661 11.998 -12.472 1.00 0.00 H new ATOM 826 N THR A 53 55.036 10.453 -8.085 1.00 0.00 N ATOM 827 CA THR A 53 55.642 9.363 -7.339 1.00 0.00 C ATOM 828 C THR A 53 55.988 8.203 -8.275 1.00 0.00 C ATOM 829 O THR A 53 55.140 7.742 -9.036 1.00 0.00 O ATOM 830 CB THR A 53 54.683 8.971 -6.213 1.00 0.00 C ATOM 831 OG1 THR A 53 55.253 7.783 -5.669 1.00 0.00 O ATOM 832 CG2 THR A 53 53.318 8.520 -6.738 1.00 0.00 C ATOM 0 H THR A 53 54.412 10.160 -8.837 1.00 0.00 H new ATOM 0 HA THR A 53 56.587 9.668 -6.889 1.00 0.00 H new ATOM 0 HB THR A 53 54.552 9.816 -5.537 1.00 0.00 H new ATOM 0 HG1 THR A 53 54.695 7.461 -4.931 1.00 0.00 H new ATOM 0 HG21 THR A 53 52.676 8.253 -5.899 1.00 0.00 H new ATOM 0 HG22 THR A 53 52.859 9.332 -7.303 1.00 0.00 H new ATOM 0 HG23 THR A 53 53.446 7.654 -7.387 1.00 0.00 H new ATOM 840 N SER A 54 57.236 7.766 -8.186 1.00 0.00 N ATOM 841 CA SER A 54 57.704 6.669 -9.015 1.00 0.00 C ATOM 842 C SER A 54 59.230 6.572 -8.941 1.00 0.00 C ATOM 843 O SER A 54 59.934 7.210 -9.722 1.00 0.00 O ATOM 844 CB SER A 54 57.254 6.844 -10.466 1.00 0.00 C ATOM 845 OG SER A 54 56.270 5.883 -10.840 1.00 0.00 O ATOM 0 H SER A 54 57.937 8.152 -7.553 1.00 0.00 H new ATOM 0 HA SER A 54 57.268 5.744 -8.637 1.00 0.00 H new ATOM 0 HB2 SER A 54 56.851 7.847 -10.602 1.00 0.00 H new ATOM 0 HB3 SER A 54 58.117 6.755 -11.126 1.00 0.00 H new ATOM 0 HG SER A 54 55.422 6.094 -10.397 1.00 0.00 H new