USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=9 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 177:sc= -2.65 USER MOD Set 1.2: A 29 CYS SG : rot -176:sc= -4.81! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.56! C(o=-22!,f=-21!) USER MOD Set 1.4: A 39 CYS SG : rot 57:sc= -8.36! USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -0.0164 (180deg=-0.348) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc=-0.00999 X(o=-0.01,f=-0.1) USER MOD Single : A 25 GLN : amide:sc= -1.26 K(o=-1.3,f=-5.3!) USER MOD Single : A 28 TYR OH : rot 130:sc= -1.2 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+ -145:sc= 0.333 (180deg=0) USER MOD Single : A 52 GLN : amide:sc=-0.00877 X(o=-0.0088,f=0) USER MOD Single : A 53 THR OG1 : rot 13:sc= 0.31 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 70.477 19.370 -9.687 1.00 0.00 N ATOM 93 CA LYS A 8 69.533 19.992 -8.775 1.00 0.00 C ATOM 94 C LYS A 8 69.662 19.345 -7.395 1.00 0.00 C ATOM 95 O LYS A 8 70.551 18.525 -7.171 1.00 0.00 O ATOM 96 CB LYS A 8 68.116 19.934 -9.351 1.00 0.00 C ATOM 97 CG LYS A 8 67.626 18.488 -9.459 1.00 0.00 C ATOM 98 CD LYS A 8 67.128 18.182 -10.873 1.00 0.00 C ATOM 99 CE LYS A 8 68.299 17.986 -11.837 1.00 0.00 C ATOM 100 NZ LYS A 8 68.422 19.145 -12.747 1.00 0.00 N ATOM 0 HA LYS A 8 69.761 21.051 -8.654 1.00 0.00 H new ATOM 0 HB2 LYS A 8 67.438 20.505 -8.716 1.00 0.00 H new ATOM 0 HB3 LYS A 8 68.101 20.401 -10.336 1.00 0.00 H new ATOM 0 HG2 LYS A 8 68.435 17.806 -9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 8 66.823 18.318 -8.742 1.00 0.00 H new ATOM 0 HD2 LYS A 8 66.510 17.284 -10.858 1.00 0.00 H new ATOM 0 HD3 LYS A 8 66.496 18.998 -11.224 1.00 0.00 H new ATOM 0 HE2 LYS A 8 69.224 17.859 -11.274 1.00 0.00 H new ATOM 0 HE3 LYS A 8 68.151 17.075 -12.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 68.956 18.866 -13.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 67.474 19.470 -13.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 68.923 19.916 -12.261 1.00 0.00 H new ATOM 114 N GLN A 9 68.763 19.740 -6.505 1.00 0.00 N ATOM 115 CA GLN A 9 68.765 19.208 -5.153 1.00 0.00 C ATOM 116 C GLN A 9 67.344 18.836 -4.726 1.00 0.00 C ATOM 117 O GLN A 9 66.373 19.276 -5.339 1.00 0.00 O ATOM 118 CB GLN A 9 69.388 20.206 -4.173 1.00 0.00 C ATOM 119 CG GLN A 9 68.533 21.470 -4.060 1.00 0.00 C ATOM 120 CD GLN A 9 69.377 22.664 -3.611 1.00 0.00 C ATOM 121 OE1 GLN A 9 69.443 23.006 -2.442 1.00 0.00 O ATOM 122 NE2 GLN A 9 70.016 23.278 -4.603 1.00 0.00 N ATOM 0 H GLN A 9 68.029 20.422 -6.694 1.00 0.00 H new ATOM 0 HA GLN A 9 69.375 18.305 -5.140 1.00 0.00 H new ATOM 0 HB2 GLN A 9 69.490 19.742 -3.192 1.00 0.00 H new ATOM 0 HB3 GLN A 9 70.392 20.470 -4.506 1.00 0.00 H new ATOM 0 HG2 GLN A 9 68.071 21.688 -5.023 1.00 0.00 H new ATOM 0 HG3 GLN A 9 67.724 21.304 -3.349 1.00 0.00 H new ATOM 0 HE21 GLN A 9 69.917 22.940 -5.560 1.00 0.00 H new ATOM 0 HE22 GLN A 9 70.605 24.087 -4.407 1.00 0.00 H new ATOM 131 N ASP A 10 67.268 18.029 -3.678 1.00 0.00 N ATOM 132 CA ASP A 10 65.982 17.592 -3.162 1.00 0.00 C ATOM 133 C ASP A 10 65.744 18.229 -1.791 1.00 0.00 C ATOM 134 O ASP A 10 66.653 18.820 -1.211 1.00 0.00 O ATOM 135 CB ASP A 10 65.945 16.072 -2.989 1.00 0.00 C ATOM 136 CG ASP A 10 66.571 15.553 -1.693 1.00 0.00 C ATOM 137 OD1 ASP A 10 65.949 15.780 -0.633 1.00 0.00 O ATOM 138 OD2 ASP A 10 67.656 14.941 -1.793 1.00 0.00 O ATOM 0 H ASP A 10 68.076 17.666 -3.172 1.00 0.00 H new ATOM 0 HA ASP A 10 65.214 17.893 -3.874 1.00 0.00 H new ATOM 0 HB2 ASP A 10 64.907 15.742 -3.031 1.00 0.00 H new ATOM 0 HB3 ASP A 10 66.460 15.613 -3.833 1.00 0.00 H new ATOM 143 N ARG A 11 64.517 18.087 -1.313 1.00 0.00 N ATOM 144 CA ARG A 11 64.148 18.641 -0.022 1.00 0.00 C ATOM 145 C ARG A 11 63.540 17.554 0.868 1.00 0.00 C ATOM 146 O ARG A 11 64.062 17.264 1.943 1.00 0.00 O ATOM 147 CB ARG A 11 63.141 19.783 -0.180 1.00 0.00 C ATOM 148 CG ARG A 11 63.809 21.139 0.059 1.00 0.00 C ATOM 149 CD ARG A 11 63.330 22.173 -0.961 1.00 0.00 C ATOM 150 NE ARG A 11 63.742 23.530 -0.537 1.00 0.00 N ATOM 151 CZ ARG A 11 63.894 24.565 -1.375 1.00 0.00 C ATOM 152 NH1 ARG A 11 63.669 24.403 -2.687 1.00 0.00 N ATOM 153 NH2 ARG A 11 64.271 25.760 -0.903 1.00 0.00 N ATOM 0 H ARG A 11 63.765 17.596 -1.797 1.00 0.00 H new ATOM 0 HA ARG A 11 65.054 19.032 0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 11 62.710 19.757 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 11 62.320 19.649 0.524 1.00 0.00 H new ATOM 0 HG2 ARG A 11 63.584 21.486 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 11 64.892 21.032 -0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 11 63.746 21.948 -1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 11 62.245 22.126 -1.057 1.00 0.00 H new ATOM 0 HE ARG A 11 63.921 23.687 0.455 1.00 0.00 H new ATOM 0 HH11 ARG A 11 63.382 23.493 -3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 11 63.784 25.190 -3.325 1.00 0.00 H new ATOM 0 HH21 ARG A 11 64.443 25.883 0.095 1.00 0.00 H new ATOM 0 HH22 ARG A 11 64.386 26.547 -1.541 1.00 0.00 H new ATOM 167 N GLN A 12 62.446 16.983 0.386 1.00 0.00 N ATOM 168 CA GLN A 12 61.762 15.935 1.124 1.00 0.00 C ATOM 169 C GLN A 12 60.548 15.436 0.337 1.00 0.00 C ATOM 170 O GLN A 12 60.125 16.074 -0.627 1.00 0.00 O ATOM 171 CB GLN A 12 61.351 16.422 2.515 1.00 0.00 C ATOM 172 CG GLN A 12 60.311 17.540 2.419 1.00 0.00 C ATOM 173 CD GLN A 12 60.621 18.665 3.409 1.00 0.00 C ATOM 174 OE1 GLN A 12 61.617 19.362 3.303 1.00 0.00 O ATOM 175 NE2 GLN A 12 59.717 18.800 4.375 1.00 0.00 N ATOM 0 H GLN A 12 62.016 17.226 -0.507 1.00 0.00 H new ATOM 0 HA GLN A 12 62.452 15.102 1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 12 60.944 15.590 3.090 1.00 0.00 H new ATOM 0 HB3 GLN A 12 62.228 16.782 3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 12 60.293 17.938 1.405 1.00 0.00 H new ATOM 0 HG3 GLN A 12 59.319 17.137 2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 12 58.906 18.182 4.404 1.00 0.00 H new ATOM 0 HE22 GLN A 12 59.835 19.521 5.086 1.00 0.00 H new ATOM 184 N GLY A 13 60.022 14.304 0.778 1.00 0.00 N ATOM 185 CA GLY A 13 58.865 13.713 0.127 1.00 0.00 C ATOM 186 C GLY A 13 57.757 13.418 1.139 1.00 0.00 C ATOM 187 O GLY A 13 57.539 14.193 2.070 1.00 0.00 O ATOM 0 H GLY A 13 60.375 13.780 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 13 58.490 14.390 -0.641 1.00 0.00 H new ATOM 0 HA3 GLY A 13 59.158 12.791 -0.376 1.00 0.00 H new ATOM 191 N GLY A 14 57.086 12.296 0.925 1.00 0.00 N ATOM 192 CA GLY A 14 56.005 11.889 1.807 1.00 0.00 C ATOM 193 C GLY A 14 55.014 10.981 1.077 1.00 0.00 C ATOM 194 O GLY A 14 55.033 10.894 -0.149 1.00 0.00 O ATOM 0 H GLY A 14 57.270 11.655 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 14 56.414 11.366 2.672 1.00 0.00 H new ATOM 0 HA3 GLY A 14 55.486 12.771 2.183 1.00 0.00 H new ATOM 198 N GLU A 15 54.172 10.325 1.864 1.00 0.00 N ATOM 199 CA GLU A 15 53.175 9.426 1.307 1.00 0.00 C ATOM 200 C GLU A 15 52.042 9.205 2.312 1.00 0.00 C ATOM 201 O GLU A 15 50.879 9.469 2.010 1.00 0.00 O ATOM 202 CB GLU A 15 53.808 8.097 0.890 1.00 0.00 C ATOM 203 CG GLU A 15 52.770 7.175 0.247 1.00 0.00 C ATOM 204 CD GLU A 15 52.351 6.063 1.210 1.00 0.00 C ATOM 205 OE1 GLU A 15 53.206 5.191 1.476 1.00 0.00 O ATOM 206 OE2 GLU A 15 51.186 6.111 1.660 1.00 0.00 O ATOM 0 H GLU A 15 54.160 10.398 2.881 1.00 0.00 H new ATOM 0 HA GLU A 15 52.756 9.886 0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 15 54.621 8.281 0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 15 54.244 7.608 1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 15 51.895 7.755 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 15 53.181 6.737 -0.662 1.00 0.00 H new ATOM 332 N ASP A 22 49.071 20.360 11.258 1.00 0.00 N ATOM 333 CA ASP A 22 48.458 21.071 12.367 1.00 0.00 C ATOM 334 C ASP A 22 47.625 22.232 11.824 1.00 0.00 C ATOM 335 O ASP A 22 47.861 22.705 10.713 1.00 0.00 O ATOM 336 CB ASP A 22 49.520 21.648 13.305 1.00 0.00 C ATOM 337 CG ASP A 22 49.159 21.613 14.791 1.00 0.00 C ATOM 338 OD1 ASP A 22 47.992 21.273 15.084 1.00 0.00 O ATOM 339 OD2 ASP A 22 50.058 21.926 15.601 1.00 0.00 O ATOM 0 HA ASP A 22 47.836 20.366 12.918 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.449 21.097 13.159 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.714 22.682 13.018 1.00 0.00 H new ATOM 344 N ARG A 23 46.667 22.661 12.633 1.00 0.00 N ATOM 345 CA ARG A 23 45.797 23.759 12.247 1.00 0.00 C ATOM 346 C ARG A 23 46.601 25.056 12.127 1.00 0.00 C ATOM 347 O ARG A 23 46.070 26.082 11.704 1.00 0.00 O ATOM 348 CB ARG A 23 44.674 23.956 13.268 1.00 0.00 C ATOM 349 CG ARG A 23 43.723 22.758 13.274 1.00 0.00 C ATOM 350 CD ARG A 23 42.957 22.658 11.953 1.00 0.00 C ATOM 351 NE ARG A 23 41.530 22.984 12.170 1.00 0.00 N ATOM 352 CZ ARG A 23 40.605 22.993 11.199 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.953 22.694 9.940 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.334 23.300 11.488 1.00 0.00 N ATOM 0 H ARG A 23 46.474 22.268 13.554 1.00 0.00 H new ATOM 0 HA ARG A 23 45.356 23.510 11.282 1.00 0.00 H new ATOM 0 HB2 ARG A 23 45.101 24.091 14.262 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.119 24.864 13.033 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.289 21.841 13.441 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.019 22.853 14.100 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.387 23.341 11.221 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.051 21.652 11.544 1.00 0.00 H new ATOM 0 HE ARG A 23 41.231 23.216 13.117 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.921 22.460 9.720 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.250 22.701 9.201 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.069 23.527 12.447 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.630 23.307 10.750 1.00 0.00 H new ATOM 368 N ASP A 24 47.868 24.967 12.506 1.00 0.00 N ATOM 369 CA ASP A 24 48.749 26.120 12.447 1.00 0.00 C ATOM 370 C ASP A 24 50.009 25.753 11.660 1.00 0.00 C ATOM 371 O ASP A 24 51.071 26.335 11.876 1.00 0.00 O ATOM 372 CB ASP A 24 49.178 26.559 13.848 1.00 0.00 C ATOM 373 CG ASP A 24 48.029 26.797 14.830 1.00 0.00 C ATOM 374 OD1 ASP A 24 46.975 27.280 14.364 1.00 0.00 O ATOM 375 OD2 ASP A 24 48.231 26.489 16.025 1.00 0.00 O ATOM 0 H ASP A 24 48.305 24.114 12.855 1.00 0.00 H new ATOM 0 HA ASP A 24 48.207 26.934 11.965 1.00 0.00 H new ATOM 0 HB2 ASP A 24 49.840 25.800 14.264 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.760 27.477 13.763 1.00 0.00 H new ATOM 380 N GLN A 25 49.850 24.789 10.765 1.00 0.00 N ATOM 381 CA GLN A 25 50.962 24.337 9.946 1.00 0.00 C ATOM 382 C GLN A 25 50.710 24.676 8.476 1.00 0.00 C ATOM 383 O GLN A 25 49.713 25.317 8.145 1.00 0.00 O ATOM 384 CB GLN A 25 51.203 22.837 10.130 1.00 0.00 C ATOM 385 CG GLN A 25 52.588 22.575 10.726 1.00 0.00 C ATOM 386 CD GLN A 25 52.769 21.093 11.061 1.00 0.00 C ATOM 387 OE1 GLN A 25 51.919 20.458 11.664 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.920 20.578 10.637 1.00 0.00 N ATOM 0 H GLN A 25 48.968 24.308 10.589 1.00 0.00 H new ATOM 0 HA GLN A 25 51.863 24.859 10.269 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.437 22.419 10.783 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.114 22.330 9.169 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.357 22.889 10.020 1.00 0.00 H new ATOM 0 HG3 GLN A 25 52.719 23.174 11.627 1.00 0.00 H new ATOM 0 HE21 GLN A 25 54.588 21.165 10.138 1.00 0.00 H new ATOM 0 HE22 GLN A 25 54.134 19.596 10.811 1.00 0.00 H new ATOM 397 N CYS A 26 51.629 24.230 7.633 1.00 0.00 N ATOM 398 CA CYS A 26 51.519 24.478 6.205 1.00 0.00 C ATOM 399 C CYS A 26 51.305 23.137 5.499 1.00 0.00 C ATOM 400 O CYS A 26 51.945 22.143 5.840 1.00 0.00 O ATOM 401 CB CYS A 26 52.744 25.219 5.663 1.00 0.00 C ATOM 402 SG CYS A 26 52.510 25.599 3.889 1.00 0.00 S ATOM 0 H CYS A 26 52.454 23.698 7.911 1.00 0.00 H new ATOM 0 HA CYS A 26 50.667 25.130 6.012 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.899 26.141 6.224 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.637 24.609 5.798 1.00 0.00 H new ATOM 0 HG CYS A 26 53.528 26.281 3.453 1.00 0.00 H new ATOM 407 N ALA A 27 50.401 23.152 4.531 1.00 0.00 N ATOM 408 CA ALA A 27 50.095 21.950 3.774 1.00 0.00 C ATOM 409 C ALA A 27 50.850 21.983 2.444 1.00 0.00 C ATOM 410 O ALA A 27 50.418 21.376 1.465 1.00 0.00 O ATOM 411 CB ALA A 27 48.581 21.839 3.582 1.00 0.00 C ATOM 0 H ALA A 27 49.870 23.978 4.253 1.00 0.00 H new ATOM 0 HA ALA A 27 50.421 21.062 4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.351 20.937 3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.093 21.789 4.556 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.218 22.712 3.039 1.00 0.00 H new ATOM 417 N TYR A 28 51.966 22.697 2.451 1.00 0.00 N ATOM 418 CA TYR A 28 52.786 22.817 1.257 1.00 0.00 C ATOM 419 C TYR A 28 54.241 22.448 1.551 1.00 0.00 C ATOM 420 O TYR A 28 54.797 21.550 0.921 1.00 0.00 O ATOM 421 CB TYR A 28 52.719 24.289 0.846 1.00 0.00 C ATOM 422 CG TYR A 28 53.222 24.563 -0.573 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.525 24.256 -0.914 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.376 25.115 -1.512 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.999 24.514 -2.249 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.850 25.372 -2.847 1.00 0.00 C ATOM 427 CZ TYR A 28 54.138 25.059 -3.150 1.00 0.00 C ATOM 428 OH TYR A 28 54.586 25.302 -4.410 1.00 0.00 O ATOM 0 H TYR A 28 52.322 23.199 3.265 1.00 0.00 H new ATOM 0 HA TYR A 28 52.426 22.148 0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.687 24.632 0.927 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.307 24.879 1.549 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.188 23.823 -0.180 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.357 25.355 -1.246 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.016 24.280 -2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.197 25.804 -3.591 1.00 0.00 H new ATOM 0 HH TYR A 28 53.957 24.925 -5.059 1.00 0.00 H new ATOM 438 N CYS A 29 54.816 23.159 2.510 1.00 0.00 N ATOM 439 CA CYS A 29 56.196 22.917 2.896 1.00 0.00 C ATOM 440 C CYS A 29 56.197 22.110 4.195 1.00 0.00 C ATOM 441 O CYS A 29 57.164 21.411 4.495 1.00 0.00 O ATOM 442 CB CYS A 29 56.982 24.222 3.034 1.00 0.00 C ATOM 443 SG CYS A 29 56.179 25.308 4.269 1.00 0.00 S ATOM 0 H CYS A 29 54.351 23.903 3.031 1.00 0.00 H new ATOM 0 HA CYS A 29 56.700 22.347 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.007 24.009 3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.033 24.729 2.070 1.00 0.00 H new ATOM 0 HG CYS A 29 56.804 26.447 4.316 1.00 0.00 H new ATOM 448 N LYS A 30 55.102 22.233 4.932 1.00 0.00 N ATOM 449 CA LYS A 30 54.965 21.524 6.193 1.00 0.00 C ATOM 450 C LYS A 30 55.541 22.382 7.321 1.00 0.00 C ATOM 451 O LYS A 30 55.886 21.867 8.384 1.00 0.00 O ATOM 452 CB LYS A 30 55.594 20.132 6.096 1.00 0.00 C ATOM 453 CG LYS A 30 55.157 19.421 4.814 1.00 0.00 C ATOM 454 CD LYS A 30 53.961 18.503 5.077 1.00 0.00 C ATOM 455 CE LYS A 30 52.844 18.755 4.062 1.00 0.00 C ATOM 456 NZ LYS A 30 52.360 17.475 3.496 1.00 0.00 N ATOM 0 H LYS A 30 54.302 22.813 4.680 1.00 0.00 H new ATOM 0 HA LYS A 30 53.913 21.358 6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.680 20.218 6.116 1.00 0.00 H new ATOM 0 HB3 LYS A 30 55.305 19.537 6.963 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.894 20.159 4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 30 55.987 18.838 4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.278 17.462 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 30 53.585 18.670 6.086 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.020 19.282 4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 30 53.210 19.398 3.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.602 17.664 2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 53.145 16.987 3.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 51.992 16.874 4.261 1.00 0.00 H new ATOM 470 N GLU A 31 55.626 23.677 7.052 1.00 0.00 N ATOM 471 CA GLU A 31 56.155 24.611 8.032 1.00 0.00 C ATOM 472 C GLU A 31 55.084 24.953 9.070 1.00 0.00 C ATOM 473 O GLU A 31 53.908 24.647 8.878 1.00 0.00 O ATOM 474 CB GLU A 31 56.684 25.876 7.354 1.00 0.00 C ATOM 475 CG GLU A 31 58.068 25.634 6.746 1.00 0.00 C ATOM 476 CD GLU A 31 58.527 26.844 5.930 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.852 27.868 6.568 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.543 26.717 4.687 1.00 0.00 O ATOM 0 H GLU A 31 55.338 24.101 6.170 1.00 0.00 H new ATOM 0 HA GLU A 31 56.992 24.136 8.544 1.00 0.00 H new ATOM 0 HB2 GLU A 31 55.991 26.192 6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.739 26.687 8.081 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.787 25.432 7.539 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.040 24.750 6.108 1.00 0.00 H new ATOM 485 N LYS A 32 55.530 25.582 10.147 1.00 0.00 N ATOM 486 CA LYS A 32 54.624 25.969 11.216 1.00 0.00 C ATOM 487 C LYS A 32 54.676 27.488 11.398 1.00 0.00 C ATOM 488 O LYS A 32 55.753 28.063 11.542 1.00 0.00 O ATOM 489 CB LYS A 32 54.937 25.186 12.492 1.00 0.00 C ATOM 490 CG LYS A 32 56.302 25.582 13.058 1.00 0.00 C ATOM 491 CD LYS A 32 57.172 24.348 13.305 1.00 0.00 C ATOM 492 CE LYS A 32 58.525 24.741 13.902 1.00 0.00 C ATOM 493 NZ LYS A 32 58.551 24.465 15.355 1.00 0.00 N ATOM 0 H LYS A 32 56.506 25.833 10.303 1.00 0.00 H new ATOM 0 HA LYS A 32 53.597 25.714 10.956 1.00 0.00 H new ATOM 0 HB2 LYS A 32 54.163 25.372 13.236 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.924 24.117 12.279 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.806 26.254 12.364 1.00 0.00 H new ATOM 0 HG3 LYS A 32 56.168 26.130 13.991 1.00 0.00 H new ATOM 0 HD2 LYS A 32 56.657 23.665 13.981 1.00 0.00 H new ATOM 0 HD3 LYS A 32 57.326 23.814 12.368 1.00 0.00 H new ATOM 0 HE2 LYS A 32 59.322 24.187 13.406 1.00 0.00 H new ATOM 0 HE3 LYS A 32 58.714 25.800 13.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 59.476 24.738 15.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 57.803 25.013 15.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 58.392 23.450 15.519 1.00 0.00 H new ATOM 507 N GLY A 33 53.497 28.094 11.385 1.00 0.00 N ATOM 508 CA GLY A 33 53.395 29.534 11.546 1.00 0.00 C ATOM 509 C GLY A 33 52.534 30.150 10.442 1.00 0.00 C ATOM 510 O GLY A 33 51.669 30.980 10.714 1.00 0.00 O ATOM 0 H GLY A 33 52.605 27.614 11.265 1.00 0.00 H new ATOM 0 HA2 GLY A 33 52.963 29.765 12.520 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.391 29.977 11.525 1.00 0.00 H new ATOM 514 N HIS A 34 52.801 29.718 9.217 1.00 0.00 N ATOM 515 CA HIS A 34 52.061 30.217 8.070 1.00 0.00 C ATOM 516 C HIS A 34 51.194 29.096 7.493 1.00 0.00 C ATOM 517 O HIS A 34 51.489 27.917 7.684 1.00 0.00 O ATOM 518 CB HIS A 34 53.009 30.826 7.036 1.00 0.00 C ATOM 519 CG HIS A 34 53.810 29.808 6.260 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.121 29.492 6.568 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.469 29.037 5.187 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.542 28.572 5.713 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.517 28.292 4.857 1.00 0.00 N ATOM 0 H HIS A 34 53.519 29.029 8.994 1.00 0.00 H new ATOM 0 HA HIS A 34 51.394 31.020 8.383 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.428 31.426 6.336 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.696 31.503 7.543 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.670 29.899 7.325 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.510 29.033 4.691 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.524 28.123 5.696 1.00 0.00 H new ATOM 531 N TRP A 35 50.142 29.504 6.797 1.00 0.00 N ATOM 532 CA TRP A 35 49.231 28.549 6.191 1.00 0.00 C ATOM 533 C TRP A 35 49.684 28.313 4.748 1.00 0.00 C ATOM 534 O TRP A 35 50.514 29.056 4.226 1.00 0.00 O ATOM 535 CB TRP A 35 47.784 29.034 6.291 1.00 0.00 C ATOM 536 CG TRP A 35 47.017 28.462 7.485 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.342 28.530 8.783 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.775 27.728 7.439 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.405 27.897 9.573 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.421 27.394 8.730 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.976 27.360 6.342 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.263 26.675 9.046 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.822 26.642 6.674 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.452 26.297 7.968 1.00 0.00 C ATOM 0 H TRP A 35 49.901 30.483 6.640 1.00 0.00 H new ATOM 0 HA TRP A 35 49.258 27.599 6.724 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.780 30.122 6.357 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.258 28.769 5.374 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.227 29.019 9.163 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.430 27.813 10.589 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.233 27.612 5.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.008 26.425 10.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.173 26.334 5.867 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.543 25.740 8.142 1.00 0.00 H new ATOM 555 N ALA A 36 49.120 27.277 4.147 1.00 0.00 N ATOM 556 CA ALA A 36 49.457 26.934 2.775 1.00 0.00 C ATOM 557 C ALA A 36 49.190 28.140 1.872 1.00 0.00 C ATOM 558 O ALA A 36 50.016 28.483 1.027 1.00 0.00 O ATOM 559 CB ALA A 36 48.661 25.698 2.348 1.00 0.00 C ATOM 0 H ALA A 36 48.432 26.663 4.584 1.00 0.00 H new ATOM 0 HA ALA A 36 50.515 26.686 2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 36 48.913 25.440 1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 36 48.908 24.862 3.003 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.594 25.910 2.418 1.00 0.00 H new ATOM 565 N LYS A 37 48.032 28.752 2.082 1.00 0.00 N ATOM 566 CA LYS A 37 47.647 29.912 1.298 1.00 0.00 C ATOM 567 C LYS A 37 48.539 31.097 1.676 1.00 0.00 C ATOM 568 O LYS A 37 48.445 32.166 1.074 1.00 0.00 O ATOM 569 CB LYS A 37 46.152 30.193 1.456 1.00 0.00 C ATOM 570 CG LYS A 37 45.320 29.220 0.618 1.00 0.00 C ATOM 571 CD LYS A 37 45.543 27.776 1.071 1.00 0.00 C ATOM 572 CE LYS A 37 44.459 26.852 0.512 1.00 0.00 C ATOM 573 NZ LYS A 37 45.049 25.866 -0.421 1.00 0.00 N ATOM 0 H LYS A 37 47.349 28.465 2.784 1.00 0.00 H new ATOM 0 HA LYS A 37 47.802 29.722 0.236 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.871 30.107 2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.937 31.217 1.151 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.263 29.473 0.704 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.587 29.320 -0.434 1.00 0.00 H new ATOM 0 HD2 LYS A 37 46.523 27.434 0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 37 45.540 27.728 2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.958 26.333 1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.701 27.441 -0.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.300 25.247 -0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 45.507 26.365 -1.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.756 25.292 0.082 1.00 0.00 H new ATOM 587 N ASP A 38 49.383 30.866 2.670 1.00 0.00 N ATOM 588 CA ASP A 38 50.292 31.901 3.135 1.00 0.00 C ATOM 589 C ASP A 38 51.735 31.434 2.939 1.00 0.00 C ATOM 590 O ASP A 38 52.673 32.115 3.350 1.00 0.00 O ATOM 591 CB ASP A 38 50.086 32.186 4.625 1.00 0.00 C ATOM 592 CG ASP A 38 49.501 33.563 4.946 1.00 0.00 C ATOM 593 OD1 ASP A 38 49.798 34.499 4.172 1.00 0.00 O ATOM 594 OD2 ASP A 38 48.772 33.648 5.957 1.00 0.00 O ATOM 0 H ASP A 38 49.457 29.978 3.167 1.00 0.00 H new ATOM 0 HA ASP A 38 50.092 32.807 2.563 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.426 31.423 5.038 1.00 0.00 H new ATOM 0 HB3 ASP A 38 51.045 32.088 5.134 1.00 0.00 H new ATOM 599 N CYS A 39 51.867 30.276 2.309 1.00 0.00 N ATOM 600 CA CYS A 39 53.181 29.710 2.052 1.00 0.00 C ATOM 601 C CYS A 39 53.966 30.694 1.182 1.00 0.00 C ATOM 602 O CYS A 39 53.438 31.222 0.205 1.00 0.00 O ATOM 603 CB CYS A 39 53.083 28.326 1.405 1.00 0.00 C ATOM 604 SG CYS A 39 54.714 27.496 1.456 1.00 0.00 S ATOM 0 H CYS A 39 51.086 29.714 1.969 1.00 0.00 H new ATOM 0 HA CYS A 39 53.708 29.561 2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.342 27.722 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.746 28.421 0.373 1.00 0.00 H new ATOM 0 HG CYS A 39 55.123 27.417 2.688 1.00 0.00 H new ATOM 609 N PRO A 40 55.248 30.914 1.579 1.00 0.00 N ATOM 610 CA PRO A 40 56.111 31.825 0.846 1.00 0.00 C ATOM 611 C PRO A 40 56.589 31.194 -0.463 1.00 0.00 C ATOM 612 O PRO A 40 57.344 31.809 -1.214 1.00 0.00 O ATOM 613 CB PRO A 40 57.250 32.143 1.803 1.00 0.00 C ATOM 614 CG PRO A 40 57.229 31.045 2.853 1.00 0.00 C ATOM 615 CD PRO A 40 55.907 30.306 2.731 1.00 0.00 C ATOM 0 HA PRO A 40 55.598 32.737 0.541 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.206 32.165 1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.114 33.123 2.260 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.064 30.360 2.705 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.338 31.470 3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.063 29.238 2.580 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.307 30.416 3.634 1.00 0.00 H new ATOM 623 N LYS A 41 56.130 29.973 -0.696 1.00 0.00 N ATOM 624 CA LYS A 41 56.500 29.251 -1.902 1.00 0.00 C ATOM 625 C LYS A 41 55.234 28.803 -2.633 1.00 0.00 C ATOM 626 O LYS A 41 55.256 27.826 -3.379 1.00 0.00 O ATOM 627 CB LYS A 41 57.456 28.104 -1.567 1.00 0.00 C ATOM 628 CG LYS A 41 56.683 26.852 -1.147 1.00 0.00 C ATOM 629 CD LYS A 41 57.449 26.070 -0.077 1.00 0.00 C ATOM 630 CE LYS A 41 57.669 26.922 1.174 1.00 0.00 C ATOM 631 NZ LYS A 41 59.067 26.799 1.645 1.00 0.00 N ATOM 0 H LYS A 41 55.505 29.465 -0.070 1.00 0.00 H new ATOM 0 HA LYS A 41 57.047 29.903 -2.583 1.00 0.00 H new ATOM 0 HB2 LYS A 41 58.077 27.879 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 41 58.127 28.408 -0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 41 55.703 27.136 -0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 41 56.513 26.216 -2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 41 56.895 25.169 0.186 1.00 0.00 H new ATOM 0 HD3 LYS A 41 58.411 25.748 -0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 41 57.443 27.966 0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 41 56.985 26.606 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.088 26.836 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.463 25.893 1.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.633 27.581 1.259 1.00 0.00 H new ATOM 667 N PRO A 43 52.757 29.038 -5.446 1.00 0.00 N ATOM 668 CA PRO A 43 52.692 29.531 -6.811 1.00 0.00 C ATOM 669 C PRO A 43 51.301 30.081 -7.130 1.00 0.00 C ATOM 670 O PRO A 43 50.356 29.868 -6.371 1.00 0.00 O ATOM 671 CB PRO A 43 53.074 28.343 -7.677 1.00 0.00 C ATOM 672 CG PRO A 43 52.887 27.113 -6.804 1.00 0.00 C ATOM 673 CD PRO A 43 52.744 27.580 -5.365 1.00 0.00 C ATOM 0 HA PRO A 43 53.366 30.369 -6.988 1.00 0.00 H new ATOM 0 HB2 PRO A 43 52.446 28.290 -8.566 1.00 0.00 H new ATOM 0 HB3 PRO A 43 54.105 28.425 -8.020 1.00 0.00 H new ATOM 0 HG2 PRO A 43 52.003 26.556 -7.114 1.00 0.00 H new ATOM 0 HG3 PRO A 43 53.739 26.441 -6.904 1.00 0.00 H new ATOM 0 HD2 PRO A 43 51.817 27.216 -4.921 1.00 0.00 H new ATOM 0 HD3 PRO A 43 53.561 27.210 -4.746 1.00 0.00 H new ATOM 681 N ARG A 44 51.217 30.777 -8.254 1.00 0.00 N ATOM 682 CA ARG A 44 49.956 31.358 -8.683 1.00 0.00 C ATOM 683 C ARG A 44 49.481 30.698 -9.979 1.00 0.00 C ATOM 684 O ARG A 44 49.948 31.044 -11.064 1.00 0.00 O ATOM 685 CB ARG A 44 50.092 32.865 -8.906 1.00 0.00 C ATOM 686 CG ARG A 44 49.326 33.649 -7.839 1.00 0.00 C ATOM 687 CD ARG A 44 48.170 34.435 -8.461 1.00 0.00 C ATOM 688 NE ARG A 44 46.984 34.374 -7.576 1.00 0.00 N ATOM 689 CZ ARG A 44 45.723 34.539 -7.998 1.00 0.00 C ATOM 690 NH1 ARG A 44 45.475 34.775 -9.294 1.00 0.00 N ATOM 691 NH2 ARG A 44 44.709 34.468 -7.124 1.00 0.00 N ATOM 0 H ARG A 44 52.002 30.952 -8.881 1.00 0.00 H new ATOM 0 HA ARG A 44 49.225 31.184 -7.894 1.00 0.00 H new ATOM 0 HB2 ARG A 44 51.145 33.146 -8.883 1.00 0.00 H new ATOM 0 HB3 ARG A 44 49.714 33.125 -9.895 1.00 0.00 H new ATOM 0 HG2 ARG A 44 48.940 32.963 -7.085 1.00 0.00 H new ATOM 0 HG3 ARG A 44 50.004 34.334 -7.329 1.00 0.00 H new ATOM 0 HD2 ARG A 44 48.466 35.473 -8.616 1.00 0.00 H new ATOM 0 HD3 ARG A 44 47.925 34.024 -9.440 1.00 0.00 H new ATOM 0 HE ARG A 44 47.137 34.195 -6.583 1.00 0.00 H new ATOM 0 HH11 ARG A 44 46.246 34.829 -9.959 1.00 0.00 H new ATOM 0 HH12 ARG A 44 44.515 34.901 -9.615 1.00 0.00 H new ATOM 0 HH21 ARG A 44 44.897 34.288 -6.138 1.00 0.00 H new ATOM 0 HH22 ARG A 44 43.749 34.594 -7.445 1.00 0.00 H new ATOM 705 N GLY A 45 48.559 29.759 -9.824 1.00 0.00 N ATOM 706 CA GLY A 45 48.015 29.048 -10.969 1.00 0.00 C ATOM 707 C GLY A 45 46.883 28.110 -10.545 1.00 0.00 C ATOM 708 O GLY A 45 46.612 27.958 -9.355 1.00 0.00 O ATOM 0 H GLY A 45 48.175 29.474 -8.923 1.00 0.00 H new ATOM 0 HA2 GLY A 45 47.644 29.763 -11.703 1.00 0.00 H new ATOM 0 HA3 GLY A 45 48.805 28.474 -11.454 1.00 0.00 H new ATOM 712 N PRO A 46 46.238 27.489 -11.568 1.00 0.00 N ATOM 713 CA PRO A 46 46.623 27.725 -12.949 1.00 0.00 C ATOM 714 C PRO A 46 46.137 29.095 -13.428 1.00 0.00 C ATOM 715 O PRO A 46 45.654 29.899 -12.632 1.00 0.00 O ATOM 716 CB PRO A 46 46.013 26.572 -13.730 1.00 0.00 C ATOM 717 CG PRO A 46 44.928 25.993 -12.838 1.00 0.00 C ATOM 718 CD PRO A 46 45.128 26.550 -11.438 1.00 0.00 C ATOM 0 HA PRO A 46 47.704 27.753 -13.085 1.00 0.00 H new ATOM 0 HB2 PRO A 46 45.597 26.918 -14.676 1.00 0.00 H new ATOM 0 HB3 PRO A 46 46.765 25.820 -13.968 1.00 0.00 H new ATOM 0 HG2 PRO A 46 43.941 26.258 -13.217 1.00 0.00 H new ATOM 0 HG3 PRO A 46 44.983 24.904 -12.827 1.00 0.00 H new ATOM 0 HD2 PRO A 46 44.228 27.048 -11.078 1.00 0.00 H new ATOM 0 HD3 PRO A 46 45.361 25.758 -10.726 1.00 0.00 H new ATOM 726 N ARG A 47 46.281 29.318 -14.726 1.00 0.00 N ATOM 727 CA ARG A 47 45.862 30.576 -15.320 1.00 0.00 C ATOM 728 C ARG A 47 44.764 30.334 -16.357 1.00 0.00 C ATOM 729 O ARG A 47 44.946 30.628 -17.538 1.00 0.00 O ATOM 730 CB ARG A 47 47.040 31.287 -15.990 1.00 0.00 C ATOM 731 CG ARG A 47 47.625 30.436 -17.117 1.00 0.00 C ATOM 732 CD ARG A 47 47.948 31.294 -18.342 1.00 0.00 C ATOM 733 NE ARG A 47 48.595 30.466 -19.385 1.00 0.00 N ATOM 734 CZ ARG A 47 49.382 30.956 -20.352 1.00 0.00 C ATOM 735 NH1 ARG A 47 49.626 32.272 -20.415 1.00 0.00 N ATOM 736 NH2 ARG A 47 49.926 30.129 -21.255 1.00 0.00 N ATOM 0 H ARG A 47 46.682 28.649 -15.383 1.00 0.00 H new ATOM 0 HA ARG A 47 45.477 31.209 -14.520 1.00 0.00 H new ATOM 0 HB2 ARG A 47 46.711 32.247 -16.388 1.00 0.00 H new ATOM 0 HB3 ARG A 47 47.812 31.496 -15.249 1.00 0.00 H new ATOM 0 HG2 ARG A 47 48.530 29.938 -16.769 1.00 0.00 H new ATOM 0 HG3 ARG A 47 46.917 29.655 -17.393 1.00 0.00 H new ATOM 0 HD2 ARG A 47 47.034 31.740 -18.735 1.00 0.00 H new ATOM 0 HD3 ARG A 47 48.606 32.115 -18.058 1.00 0.00 H new ATOM 0 HE ARG A 47 48.431 29.459 -19.366 1.00 0.00 H new ATOM 0 HH11 ARG A 47 49.212 32.901 -19.727 1.00 0.00 H new ATOM 0 HH12 ARG A 47 50.225 32.645 -21.151 1.00 0.00 H new ATOM 0 HH21 ARG A 47 49.741 29.127 -21.206 1.00 0.00 H new ATOM 0 HH22 ARG A 47 50.525 30.501 -21.992 1.00 0.00 H new ATOM 750 N GLY A 48 43.650 29.800 -15.880 1.00 0.00 N ATOM 751 CA GLY A 48 42.523 29.516 -16.752 1.00 0.00 C ATOM 752 C GLY A 48 42.871 28.416 -17.756 1.00 0.00 C ATOM 753 O GLY A 48 43.937 28.446 -18.369 1.00 0.00 O ATOM 0 H GLY A 48 43.503 29.556 -14.900 1.00 0.00 H new ATOM 0 HA2 GLY A 48 41.664 29.210 -16.155 1.00 0.00 H new ATOM 0 HA3 GLY A 48 42.234 30.422 -17.285 1.00 0.00 H new ATOM 757 N PRO A 49 41.928 27.446 -17.897 1.00 0.00 N ATOM 758 CA PRO A 49 42.125 26.338 -18.816 1.00 0.00 C ATOM 759 C PRO A 49 41.928 26.788 -20.267 1.00 0.00 C ATOM 760 O PRO A 49 41.397 27.868 -20.518 1.00 0.00 O ATOM 761 CB PRO A 49 41.121 25.283 -18.382 1.00 0.00 C ATOM 762 CG PRO A 49 40.089 26.012 -17.537 1.00 0.00 C ATOM 763 CD PRO A 49 40.654 27.378 -17.187 1.00 0.00 C ATOM 0 HA PRO A 49 43.140 25.941 -18.784 1.00 0.00 H new ATOM 0 HB2 PRO A 49 40.654 24.809 -19.246 1.00 0.00 H new ATOM 0 HB3 PRO A 49 41.607 24.493 -17.809 1.00 0.00 H new ATOM 0 HG2 PRO A 49 39.152 26.115 -18.084 1.00 0.00 H new ATOM 0 HG3 PRO A 49 39.869 25.447 -16.632 1.00 0.00 H new ATOM 0 HD2 PRO A 49 39.982 28.177 -17.502 1.00 0.00 H new ATOM 0 HD3 PRO A 49 40.794 27.485 -16.111 1.00 0.00 H new ATOM 771 N ARG A 50 42.368 25.937 -21.181 1.00 0.00 N ATOM 772 CA ARG A 50 42.248 26.233 -22.598 1.00 0.00 C ATOM 773 C ARG A 50 40.960 25.625 -23.160 1.00 0.00 C ATOM 774 O ARG A 50 40.517 24.573 -22.703 1.00 0.00 O ATOM 775 CB ARG A 50 43.445 25.687 -23.379 1.00 0.00 C ATOM 776 CG ARG A 50 43.469 24.157 -23.346 1.00 0.00 C ATOM 777 CD ARG A 50 42.795 23.571 -24.588 1.00 0.00 C ATOM 778 NE ARG A 50 43.518 22.358 -25.032 1.00 0.00 N ATOM 779 CZ ARG A 50 43.484 21.880 -26.282 1.00 0.00 C ATOM 780 NH1 ARG A 50 42.762 22.507 -27.222 1.00 0.00 N ATOM 781 NH2 ARG A 50 44.172 20.772 -26.595 1.00 0.00 N ATOM 0 H ARG A 50 42.808 25.042 -20.968 1.00 0.00 H new ATOM 0 HA ARG A 50 42.221 27.317 -22.709 1.00 0.00 H new ATOM 0 HB2 ARG A 50 43.398 26.031 -24.412 1.00 0.00 H new ATOM 0 HB3 ARG A 50 44.370 26.078 -22.955 1.00 0.00 H new ATOM 0 HG2 ARG A 50 44.500 23.807 -23.288 1.00 0.00 H new ATOM 0 HG3 ARG A 50 42.961 23.801 -22.450 1.00 0.00 H new ATOM 0 HD2 ARG A 50 41.757 23.325 -24.366 1.00 0.00 H new ATOM 0 HD3 ARG A 50 42.783 24.311 -25.389 1.00 0.00 H new ATOM 0 HE ARG A 50 44.077 21.855 -24.343 1.00 0.00 H new ATOM 0 HH11 ARG A 50 42.238 23.349 -26.985 1.00 0.00 H new ATOM 0 HH12 ARG A 50 42.737 22.142 -28.174 1.00 0.00 H new ATOM 0 HH21 ARG A 50 44.721 20.294 -25.881 1.00 0.00 H new ATOM 0 HH22 ARG A 50 44.146 20.408 -27.547 1.00 0.00 H new ATOM 795 N PRO A 51 40.383 26.332 -24.169 1.00 0.00 N ATOM 796 CA PRO A 51 39.156 25.872 -24.797 1.00 0.00 C ATOM 797 C PRO A 51 39.429 24.692 -25.733 1.00 0.00 C ATOM 798 O PRO A 51 40.574 24.439 -26.102 1.00 0.00 O ATOM 799 CB PRO A 51 38.606 27.090 -25.522 1.00 0.00 C ATOM 800 CG PRO A 51 39.772 28.055 -25.660 1.00 0.00 C ATOM 801 CD PRO A 51 40.882 27.582 -24.735 1.00 0.00 C ATOM 0 HA PRO A 51 38.431 25.492 -24.077 1.00 0.00 H new ATOM 0 HB2 PRO A 51 38.208 26.816 -26.499 1.00 0.00 H new ATOM 0 HB3 PRO A 51 37.789 27.543 -24.960 1.00 0.00 H new ATOM 0 HG2 PRO A 51 40.122 28.085 -26.692 1.00 0.00 H new ATOM 0 HG3 PRO A 51 39.463 29.067 -25.399 1.00 0.00 H new ATOM 0 HD2 PRO A 51 41.813 27.426 -25.280 1.00 0.00 H new ATOM 0 HD3 PRO A 51 41.088 28.316 -23.956 1.00 0.00 H new ATOM 809 N GLN A 52 38.355 24.001 -26.089 1.00 0.00 N ATOM 810 CA GLN A 52 38.464 22.855 -26.974 1.00 0.00 C ATOM 811 C GLN A 52 37.337 22.875 -28.010 1.00 0.00 C ATOM 812 O GLN A 52 36.399 23.661 -27.896 1.00 0.00 O ATOM 813 CB GLN A 52 38.454 21.546 -26.181 1.00 0.00 C ATOM 814 CG GLN A 52 37.102 21.328 -25.499 1.00 0.00 C ATOM 815 CD GLN A 52 36.763 19.838 -25.418 1.00 0.00 C ATOM 816 OE1 GLN A 52 37.562 19.015 -25.005 1.00 0.00 O ATOM 817 NE2 GLN A 52 35.536 19.539 -25.836 1.00 0.00 N ATOM 0 H GLN A 52 37.406 24.213 -25.780 1.00 0.00 H new ATOM 0 HA GLN A 52 39.417 22.917 -27.499 1.00 0.00 H new ATOM 0 HB2 GLN A 52 38.668 20.711 -26.848 1.00 0.00 H new ATOM 0 HB3 GLN A 52 39.245 21.565 -25.431 1.00 0.00 H new ATOM 0 HG2 GLN A 52 37.123 21.755 -24.496 1.00 0.00 H new ATOM 0 HG3 GLN A 52 36.323 21.852 -26.052 1.00 0.00 H new ATOM 0 HE21 GLN A 52 34.917 20.278 -26.170 1.00 0.00 H new ATOM 0 HE22 GLN A 52 35.214 18.571 -25.822 1.00 0.00 H new ATOM 826 N THR A 53 37.469 22.001 -28.998 1.00 0.00 N ATOM 827 CA THR A 53 36.474 21.910 -30.053 1.00 0.00 C ATOM 828 C THR A 53 36.358 20.469 -30.551 1.00 0.00 C ATOM 829 O THR A 53 37.341 19.730 -30.563 1.00 0.00 O ATOM 830 CB THR A 53 36.857 22.903 -31.152 1.00 0.00 C ATOM 831 OG1 THR A 53 36.454 24.168 -30.632 1.00 0.00 O ATOM 832 CG2 THR A 53 36.013 22.733 -32.415 1.00 0.00 C ATOM 0 H THR A 53 38.249 21.350 -29.090 1.00 0.00 H new ATOM 0 HA THR A 53 35.483 22.176 -29.686 1.00 0.00 H new ATOM 0 HB THR A 53 37.911 22.780 -31.401 1.00 0.00 H new ATOM 0 HG1 THR A 53 36.256 24.081 -29.676 1.00 0.00 H new ATOM 0 HG21 THR A 53 36.326 23.462 -33.163 1.00 0.00 H new ATOM 0 HG22 THR A 53 36.149 21.726 -32.811 1.00 0.00 H new ATOM 0 HG23 THR A 53 34.962 22.889 -32.174 1.00 0.00 H new ATOM 840 N SER A 54 35.145 20.110 -30.951 1.00 0.00 N ATOM 841 CA SER A 54 34.887 18.771 -31.450 1.00 0.00 C ATOM 842 C SER A 54 33.686 18.787 -32.396 1.00 0.00 C ATOM 843 O SER A 54 32.985 19.793 -32.499 1.00 0.00 O ATOM 844 CB SER A 54 34.643 17.793 -30.298 1.00 0.00 C ATOM 845 OG SER A 54 35.147 16.491 -30.587 1.00 0.00 O ATOM 0 H SER A 54 34.331 20.725 -30.939 1.00 0.00 H new ATOM 0 HA SER A 54 35.767 18.434 -31.998 1.00 0.00 H new ATOM 0 HB2 SER A 54 35.118 18.173 -29.393 1.00 0.00 H new ATOM 0 HB3 SER A 54 33.574 17.731 -30.095 1.00 0.00 H new ATOM 0 HG SER A 54 34.973 15.897 -29.827 1.00 0.00 H new