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 160:sc= -2.79! USER MOD Set 1.2: A 29 CYS SG : rot -52:sc= -9.82! USER MOD Set 1.3: A 34 HIS : no HE2:sc= -6.33! C(o=-20!,f=-21!) USER MOD Set 1.4: A 39 CYS SG : rot -168:sc= -0.965 USER MOD Single : A 8 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0121) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 12 GLN : amide:sc= -0.988 K(o=-0.99,f=-1.6) USER MOD Single : A 25 GLN : amide:sc= -0.0505 X(o=-0.051,f=0) 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+ -151:sc= 0.37 (180deg=0.0892) USER MOD Single : A 52 GLN : amide:sc= -0.744 K(o=-0.74,f=-4.1!) USER MOD Single : A 53 THR OG1 : rot 29:sc= 0.534 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 66.349 -3.644 0.251 1.00 0.00 N ATOM 93 CA LYS A 8 65.780 -3.041 -0.942 1.00 0.00 C ATOM 94 C LYS A 8 65.902 -1.519 -0.846 1.00 0.00 C ATOM 95 O LYS A 8 65.658 -0.937 0.210 1.00 0.00 O ATOM 96 CB LYS A 8 64.346 -3.530 -1.158 1.00 0.00 C ATOM 97 CG LYS A 8 63.423 -3.033 -0.045 1.00 0.00 C ATOM 98 CD LYS A 8 61.984 -2.892 -0.548 1.00 0.00 C ATOM 99 CE LYS A 8 61.047 -3.838 0.204 1.00 0.00 C ATOM 100 NZ LYS A 8 61.359 -5.247 -0.123 1.00 0.00 N ATOM 0 HA LYS A 8 66.335 -3.351 -1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 8 63.980 -3.179 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 8 64.330 -4.619 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 8 63.452 -3.728 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 8 63.779 -2.071 0.325 1.00 0.00 H new ATOM 0 HD2 LYS A 8 61.649 -1.863 -0.419 1.00 0.00 H new ATOM 0 HD3 LYS A 8 61.945 -3.108 -1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 8 61.144 -3.678 1.278 1.00 0.00 H new ATOM 0 HE3 LYS A 8 60.012 -3.618 -0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 60.661 -5.871 0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 61.326 -5.380 -1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 62.310 -5.482 0.226 1.00 0.00 H new ATOM 114 N GLN A 9 66.280 -0.916 -1.964 1.00 0.00 N ATOM 115 CA GLN A 9 66.437 0.527 -2.020 1.00 0.00 C ATOM 116 C GLN A 9 65.069 1.210 -2.045 1.00 0.00 C ATOM 117 O GLN A 9 64.373 1.178 -3.059 1.00 0.00 O ATOM 118 CB GLN A 9 67.279 0.941 -3.229 1.00 0.00 C ATOM 119 CG GLN A 9 68.653 1.452 -2.792 1.00 0.00 C ATOM 120 CD GLN A 9 69.660 1.369 -3.942 1.00 0.00 C ATOM 121 OE1 GLN A 9 69.321 1.489 -5.108 1.00 0.00 O ATOM 122 NE2 GLN A 9 70.913 1.158 -3.550 1.00 0.00 N ATOM 0 H GLN A 9 66.482 -1.401 -2.838 1.00 0.00 H new ATOM 0 HA GLN A 9 66.966 0.850 -1.123 1.00 0.00 H new ATOM 0 HB2 GLN A 9 67.400 0.091 -3.900 1.00 0.00 H new ATOM 0 HB3 GLN A 9 66.759 1.718 -3.789 1.00 0.00 H new ATOM 0 HG2 GLN A 9 68.570 2.484 -2.451 1.00 0.00 H new ATOM 0 HG3 GLN A 9 69.012 0.865 -1.947 1.00 0.00 H new ATOM 0 HE21 GLN A 9 71.128 1.067 -2.557 1.00 0.00 H new ATOM 0 HE22 GLN A 9 71.659 1.087 -4.242 1.00 0.00 H new ATOM 131 N ASP A 10 64.723 1.813 -0.917 1.00 0.00 N ATOM 132 CA ASP A 10 63.450 2.502 -0.797 1.00 0.00 C ATOM 133 C ASP A 10 63.227 2.903 0.663 1.00 0.00 C ATOM 134 O ASP A 10 62.893 2.063 1.497 1.00 0.00 O ATOM 135 CB ASP A 10 62.291 1.598 -1.221 1.00 0.00 C ATOM 136 CG ASP A 10 61.650 1.952 -2.563 1.00 0.00 C ATOM 137 OD1 ASP A 10 61.260 3.131 -2.712 1.00 0.00 O ATOM 138 OD2 ASP A 10 61.565 1.038 -3.411 1.00 0.00 O ATOM 0 H ASP A 10 65.303 1.838 -0.078 1.00 0.00 H new ATOM 0 HA ASP A 10 63.479 3.378 -1.445 1.00 0.00 H new ATOM 0 HB2 ASP A 10 62.651 0.570 -1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 10 61.523 1.632 -0.449 1.00 0.00 H new ATOM 143 N ARG A 11 63.421 4.186 0.927 1.00 0.00 N ATOM 144 CA ARG A 11 63.246 4.709 2.273 1.00 0.00 C ATOM 145 C ARG A 11 61.824 4.436 2.767 1.00 0.00 C ATOM 146 O ARG A 11 60.856 4.928 2.188 1.00 0.00 O ATOM 147 CB ARG A 11 63.514 6.214 2.317 1.00 0.00 C ATOM 148 CG ARG A 11 64.920 6.505 2.847 1.00 0.00 C ATOM 149 CD ARG A 11 65.901 6.741 1.698 1.00 0.00 C ATOM 150 NE ARG A 11 66.315 5.446 1.112 1.00 0.00 N ATOM 151 CZ ARG A 11 67.324 4.698 1.580 1.00 0.00 C ATOM 152 NH1 ARG A 11 68.027 5.112 2.643 1.00 0.00 N ATOM 153 NH2 ARG A 11 67.629 3.538 0.986 1.00 0.00 N ATOM 0 H ARG A 11 63.698 4.880 0.233 1.00 0.00 H new ATOM 0 HA ARG A 11 63.963 4.205 2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 11 63.403 6.636 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 11 62.774 6.700 2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 11 64.894 7.382 3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 11 65.263 5.669 3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 11 65.436 7.363 0.934 1.00 0.00 H new ATOM 0 HD3 ARG A 11 66.775 7.282 2.061 1.00 0.00 H new ATOM 0 HE ARG A 11 65.800 5.102 0.302 1.00 0.00 H new ATOM 0 HH11 ARG A 11 67.794 5.996 3.096 1.00 0.00 H new ATOM 0 HH12 ARG A 11 68.795 4.543 3.000 1.00 0.00 H new ATOM 0 HH21 ARG A 11 67.094 3.223 0.177 1.00 0.00 H new ATOM 0 HH22 ARG A 11 68.397 2.969 1.342 1.00 0.00 H new ATOM 167 N GLN A 12 61.742 3.652 3.832 1.00 0.00 N ATOM 168 CA GLN A 12 60.455 3.308 4.410 1.00 0.00 C ATOM 169 C GLN A 12 60.013 4.386 5.402 1.00 0.00 C ATOM 170 O GLN A 12 60.054 4.173 6.614 1.00 0.00 O ATOM 171 CB GLN A 12 60.505 1.934 5.080 1.00 0.00 C ATOM 172 CG GLN A 12 59.153 1.224 4.979 1.00 0.00 C ATOM 173 CD GLN A 12 58.098 1.928 5.835 1.00 0.00 C ATOM 174 OE1 GLN A 12 57.359 2.783 5.377 1.00 0.00 O ATOM 175 NE2 GLN A 12 58.070 1.521 7.101 1.00 0.00 N ATOM 0 H GLN A 12 62.546 3.245 4.309 1.00 0.00 H new ATOM 0 HA GLN A 12 59.720 3.258 3.607 1.00 0.00 H new ATOM 0 HB2 GLN A 12 61.276 1.324 4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 12 60.783 2.047 6.128 1.00 0.00 H new ATOM 0 HG2 GLN A 12 58.827 1.202 3.939 1.00 0.00 H new ATOM 0 HG3 GLN A 12 59.257 0.188 5.303 1.00 0.00 H new ATOM 0 HE21 GLN A 12 58.718 0.800 7.419 1.00 0.00 H new ATOM 0 HE22 GLN A 12 57.401 1.930 7.753 1.00 0.00 H new ATOM 184 N GLY A 13 59.602 5.519 4.852 1.00 0.00 N ATOM 185 CA GLY A 13 59.154 6.629 5.674 1.00 0.00 C ATOM 186 C GLY A 13 57.800 6.324 6.318 1.00 0.00 C ATOM 187 O GLY A 13 57.219 5.267 6.079 1.00 0.00 O ATOM 0 H GLY A 13 59.570 5.692 3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 13 59.892 6.832 6.450 1.00 0.00 H new ATOM 0 HA3 GLY A 13 59.076 7.529 5.064 1.00 0.00 H new ATOM 191 N GLY A 14 57.335 7.270 7.121 1.00 0.00 N ATOM 192 CA GLY A 14 56.061 7.116 7.801 1.00 0.00 C ATOM 193 C GLY A 14 55.163 8.332 7.565 1.00 0.00 C ATOM 194 O GLY A 14 55.122 9.247 8.386 1.00 0.00 O ATOM 0 H GLY A 14 57.819 8.147 7.316 1.00 0.00 H new ATOM 0 HA2 GLY A 14 55.561 6.216 7.444 1.00 0.00 H new ATOM 0 HA3 GLY A 14 56.229 6.985 8.870 1.00 0.00 H new ATOM 198 N GLU A 15 54.464 8.302 6.440 1.00 0.00 N ATOM 199 CA GLU A 15 53.569 9.390 6.085 1.00 0.00 C ATOM 200 C GLU A 15 52.639 8.964 4.949 1.00 0.00 C ATOM 201 O GLU A 15 53.052 8.243 4.041 1.00 0.00 O ATOM 202 CB GLU A 15 54.356 10.647 5.708 1.00 0.00 C ATOM 203 CG GLU A 15 55.250 10.389 4.493 1.00 0.00 C ATOM 204 CD GLU A 15 55.842 11.697 3.962 1.00 0.00 C ATOM 205 OE1 GLU A 15 55.038 12.607 3.671 1.00 0.00 O ATOM 206 OE2 GLU A 15 57.087 11.754 3.858 1.00 0.00 O ATOM 0 H GLU A 15 54.499 7.541 5.762 1.00 0.00 H new ATOM 0 HA GLU A 15 52.959 9.631 6.956 1.00 0.00 H new ATOM 0 HB2 GLU A 15 53.665 11.461 5.490 1.00 0.00 H new ATOM 0 HB3 GLU A 15 54.967 10.965 6.553 1.00 0.00 H new ATOM 0 HG2 GLU A 15 56.054 9.706 4.767 1.00 0.00 H new ATOM 0 HG3 GLU A 15 54.672 9.902 3.708 1.00 0.00 H new ATOM 332 N ASP A 22 49.020 20.216 11.075 1.00 0.00 N ATOM 333 CA ASP A 22 48.466 20.974 12.185 1.00 0.00 C ATOM 334 C ASP A 22 47.542 22.065 11.642 1.00 0.00 C ATOM 335 O ASP A 22 47.691 22.498 10.500 1.00 0.00 O ATOM 336 CB ASP A 22 49.573 21.653 12.995 1.00 0.00 C ATOM 337 CG ASP A 22 49.262 21.845 14.481 1.00 0.00 C ATOM 338 OD1 ASP A 22 48.331 21.163 14.958 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.964 22.669 15.105 1.00 0.00 O ATOM 0 HA ASP A 22 47.921 20.282 12.827 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.484 21.062 12.903 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.780 22.628 12.554 1.00 0.00 H new ATOM 344 N ARG A 23 46.607 22.478 12.485 1.00 0.00 N ATOM 345 CA ARG A 23 45.658 23.510 12.103 1.00 0.00 C ATOM 346 C ARG A 23 46.371 24.854 11.940 1.00 0.00 C ATOM 347 O ARG A 23 45.760 25.840 11.532 1.00 0.00 O ATOM 348 CB ARG A 23 44.549 23.653 13.147 1.00 0.00 C ATOM 349 CG ARG A 23 43.530 22.518 13.024 1.00 0.00 C ATOM 350 CD ARG A 23 42.845 22.543 11.656 1.00 0.00 C ATOM 351 NE ARG A 23 41.392 22.773 11.822 1.00 0.00 N ATOM 352 CZ ARG A 23 40.518 22.814 10.808 1.00 0.00 C ATOM 353 NH1 ARG A 23 40.943 22.642 9.549 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.218 23.029 11.053 1.00 0.00 N ATOM 0 H ARG A 23 46.486 22.117 13.431 1.00 0.00 H new ATOM 0 HA ARG A 23 45.212 23.214 11.154 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.983 23.650 14.147 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.047 24.612 13.021 1.00 0.00 H new ATOM 0 HG2 ARG A 23 44.029 21.559 13.168 1.00 0.00 H new ATOM 0 HG3 ARG A 23 42.782 22.609 13.811 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.278 23.329 11.038 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.015 21.600 11.137 1.00 0.00 H new ATOM 0 HE ARG A 23 41.034 22.909 12.768 1.00 0.00 H new ATOM 0 HH11 ARG A 23 41.933 22.480 9.362 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.277 22.673 8.777 1.00 0.00 H new ATOM 0 HH21 ARG A 23 38.895 23.161 12.011 1.00 0.00 H new ATOM 0 HH22 ARG A 23 38.552 23.060 10.281 1.00 0.00 H new ATOM 368 N ASP A 24 47.656 24.849 12.269 1.00 0.00 N ATOM 369 CA ASP A 24 48.459 26.054 12.164 1.00 0.00 C ATOM 370 C ASP A 24 49.778 25.725 11.462 1.00 0.00 C ATOM 371 O ASP A 24 50.772 26.426 11.640 1.00 0.00 O ATOM 372 CB ASP A 24 48.788 26.619 13.548 1.00 0.00 C ATOM 373 CG ASP A 24 48.741 28.145 13.651 1.00 0.00 C ATOM 374 OD1 ASP A 24 48.127 28.757 12.750 1.00 0.00 O ATOM 375 OD2 ASP A 24 49.320 28.666 14.629 1.00 0.00 O ATOM 0 H ASP A 24 48.159 24.029 12.608 1.00 0.00 H new ATOM 0 HA ASP A 24 47.888 26.791 11.600 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.089 26.199 14.271 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.784 26.281 13.835 1.00 0.00 H new ATOM 380 N GLN A 25 49.743 24.657 10.679 1.00 0.00 N ATOM 381 CA GLN A 25 50.923 24.225 9.950 1.00 0.00 C ATOM 382 C GLN A 25 50.668 24.287 8.442 1.00 0.00 C ATOM 383 O GLN A 25 49.592 23.917 7.976 1.00 0.00 O ATOM 384 CB GLN A 25 51.347 22.818 10.376 1.00 0.00 C ATOM 385 CG GLN A 25 52.634 22.393 9.664 1.00 0.00 C ATOM 386 CD GLN A 25 52.855 20.884 9.786 1.00 0.00 C ATOM 387 OE1 GLN A 25 53.572 20.404 10.648 1.00 0.00 O ATOM 388 NE2 GLN A 25 52.202 20.167 8.877 1.00 0.00 N ATOM 0 H GLN A 25 48.916 24.078 10.534 1.00 0.00 H new ATOM 0 HA GLN A 25 51.742 24.904 10.189 1.00 0.00 H new ATOM 0 HB2 GLN A 25 51.498 22.791 11.455 1.00 0.00 H new ATOM 0 HB3 GLN A 25 50.550 22.110 10.148 1.00 0.00 H new ATOM 0 HG2 GLN A 25 52.581 22.673 8.612 1.00 0.00 H new ATOM 0 HG3 GLN A 25 53.484 22.924 10.093 1.00 0.00 H new ATOM 0 HE21 GLN A 25 51.618 20.633 8.183 1.00 0.00 H new ATOM 0 HE22 GLN A 25 52.285 19.150 8.874 1.00 0.00 H new ATOM 397 N CYS A 26 51.675 24.758 7.722 1.00 0.00 N ATOM 398 CA CYS A 26 51.574 24.874 6.278 1.00 0.00 C ATOM 399 C CYS A 26 51.376 23.473 5.696 1.00 0.00 C ATOM 400 O CYS A 26 52.087 22.539 6.063 1.00 0.00 O ATOM 401 CB CYS A 26 52.796 25.574 5.678 1.00 0.00 C ATOM 402 SG CYS A 26 52.555 25.824 3.882 1.00 0.00 S ATOM 0 H CYS A 26 52.566 25.064 8.113 1.00 0.00 H new ATOM 0 HA CYS A 26 50.718 25.498 6.021 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.953 26.534 6.169 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.690 24.976 5.853 1.00 0.00 H new ATOM 0 HG CYS A 26 53.349 26.765 3.464 1.00 0.00 H new ATOM 407 N ALA A 27 50.407 23.370 4.799 1.00 0.00 N ATOM 408 CA ALA A 27 50.106 22.099 4.164 1.00 0.00 C ATOM 409 C ALA A 27 50.823 22.027 2.814 1.00 0.00 C ATOM 410 O ALA A 27 50.358 21.353 1.895 1.00 0.00 O ATOM 411 CB ALA A 27 48.590 21.941 4.028 1.00 0.00 C ATOM 0 H ALA A 27 49.820 24.147 4.497 1.00 0.00 H new ATOM 0 HA ALA A 27 50.466 21.271 4.774 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.365 20.987 3.551 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.131 21.970 5.016 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.193 22.753 3.419 1.00 0.00 H new ATOM 417 N TYR A 28 51.943 22.729 2.736 1.00 0.00 N ATOM 418 CA TYR A 28 52.729 22.753 1.514 1.00 0.00 C ATOM 419 C TYR A 28 54.194 22.421 1.798 1.00 0.00 C ATOM 420 O TYR A 28 54.717 21.425 1.300 1.00 0.00 O ATOM 421 CB TYR A 28 52.636 24.184 0.981 1.00 0.00 C ATOM 422 CG TYR A 28 53.214 24.364 -0.424 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.576 24.504 -0.597 1.00 0.00 C ATOM 424 CD2 TYR A 28 52.375 24.386 -1.519 1.00 0.00 C ATOM 425 CE1 TYR A 28 55.121 24.673 -1.919 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.919 24.555 -2.841 1.00 0.00 C ATOM 427 CZ TYR A 28 54.265 24.691 -2.976 1.00 0.00 C ATOM 428 OH TYR A 28 54.780 24.851 -4.224 1.00 0.00 O ATOM 0 H TYR A 28 52.326 23.286 3.500 1.00 0.00 H new ATOM 0 HA TYR A 28 52.355 22.017 0.802 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.590 24.491 0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.160 24.851 1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.233 24.487 0.260 1.00 0.00 H new ATOM 0 HD2 TYR A 28 51.309 24.276 -1.384 1.00 0.00 H new ATOM 0 HE1 TYR A 28 56.185 24.783 -2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 28 52.273 24.573 -3.706 1.00 0.00 H new ATOM 0 HH TYR A 28 54.053 24.843 -4.881 1.00 0.00 H new ATOM 438 N CYS A 29 54.817 23.275 2.597 1.00 0.00 N ATOM 439 CA CYS A 29 56.214 23.084 2.953 1.00 0.00 C ATOM 440 C CYS A 29 56.271 22.364 4.301 1.00 0.00 C ATOM 441 O CYS A 29 57.322 21.862 4.696 1.00 0.00 O ATOM 442 CB CYS A 29 56.976 24.410 2.982 1.00 0.00 C ATOM 443 SG CYS A 29 56.229 25.536 4.217 1.00 0.00 S ATOM 0 H CYS A 29 54.381 24.100 3.008 1.00 0.00 H new ATOM 0 HA CYS A 29 56.706 22.474 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.023 24.232 3.227 1.00 0.00 H new ATOM 0 HB3 CYS A 29 56.954 24.873 1.995 1.00 0.00 H new ATOM 0 HG CYS A 29 54.952 25.636 3.996 1.00 0.00 H new ATOM 448 N LYS A 30 55.129 22.336 4.971 1.00 0.00 N ATOM 449 CA LYS A 30 55.036 21.686 6.267 1.00 0.00 C ATOM 450 C LYS A 30 55.657 22.592 7.333 1.00 0.00 C ATOM 451 O LYS A 30 56.079 22.117 8.386 1.00 0.00 O ATOM 452 CB LYS A 30 55.655 20.288 6.210 1.00 0.00 C ATOM 453 CG LYS A 30 54.583 19.206 6.347 1.00 0.00 C ATOM 454 CD LYS A 30 54.307 18.535 5.000 1.00 0.00 C ATOM 455 CE LYS A 30 52.804 18.355 4.775 1.00 0.00 C ATOM 456 NZ LYS A 30 52.394 16.970 5.096 1.00 0.00 N ATOM 0 H LYS A 30 54.259 22.753 4.640 1.00 0.00 H new ATOM 0 HA LYS A 30 53.993 21.536 6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.187 20.160 5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.390 20.179 7.008 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.907 18.458 7.071 1.00 0.00 H new ATOM 0 HG3 LYS A 30 53.664 19.646 6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 30 54.729 19.138 4.196 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.802 17.565 4.965 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.250 19.058 5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.556 18.583 3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.371 16.865 4.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 52.909 16.305 4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.613 16.765 6.092 1.00 0.00 H new ATOM 470 N GLU A 31 55.692 23.879 7.023 1.00 0.00 N ATOM 471 CA GLU A 31 56.253 24.855 7.941 1.00 0.00 C ATOM 472 C GLU A 31 55.183 25.338 8.922 1.00 0.00 C ATOM 473 O GLU A 31 54.192 25.942 8.516 1.00 0.00 O ATOM 474 CB GLU A 31 56.872 26.030 7.181 1.00 0.00 C ATOM 475 CG GLU A 31 58.155 25.605 6.465 1.00 0.00 C ATOM 476 CD GLU A 31 58.644 26.705 5.520 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.756 27.856 5.996 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.896 26.370 4.342 1.00 0.00 O ATOM 0 H GLU A 31 55.341 24.269 6.148 1.00 0.00 H new ATOM 0 HA GLU A 31 57.048 24.374 8.510 1.00 0.00 H new ATOM 0 HB2 GLU A 31 56.156 26.415 6.455 1.00 0.00 H new ATOM 0 HB3 GLU A 31 57.090 26.842 7.875 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.929 25.381 7.199 1.00 0.00 H new ATOM 0 HG3 GLU A 31 57.975 24.689 5.901 1.00 0.00 H new ATOM 485 N LYS A 32 55.421 25.056 10.194 1.00 0.00 N ATOM 486 CA LYS A 32 54.491 25.453 11.236 1.00 0.00 C ATOM 487 C LYS A 32 54.611 26.960 11.473 1.00 0.00 C ATOM 488 O LYS A 32 55.679 27.452 11.832 1.00 0.00 O ATOM 489 CB LYS A 32 54.706 24.614 12.497 1.00 0.00 C ATOM 490 CG LYS A 32 53.470 23.768 12.811 1.00 0.00 C ATOM 491 CD LYS A 32 53.558 23.169 14.215 1.00 0.00 C ATOM 492 CE LYS A 32 54.579 22.032 14.264 1.00 0.00 C ATOM 493 NZ LYS A 32 53.987 20.829 14.891 1.00 0.00 N ATOM 0 H LYS A 32 56.246 24.557 10.527 1.00 0.00 H new ATOM 0 HA LYS A 32 53.465 25.258 10.924 1.00 0.00 H new ATOM 0 HB2 LYS A 32 55.571 23.964 12.363 1.00 0.00 H new ATOM 0 HB3 LYS A 32 54.927 25.269 13.340 1.00 0.00 H new ATOM 0 HG2 LYS A 32 52.574 24.383 12.730 1.00 0.00 H new ATOM 0 HG3 LYS A 32 53.376 22.969 12.076 1.00 0.00 H new ATOM 0 HD2 LYS A 32 53.838 23.945 14.928 1.00 0.00 H new ATOM 0 HD3 LYS A 32 52.579 22.797 14.517 1.00 0.00 H new ATOM 0 HE2 LYS A 32 54.916 21.795 13.255 1.00 0.00 H new ATOM 0 HE3 LYS A 32 55.457 22.348 14.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 54.694 20.067 14.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 53.687 21.055 15.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 53.163 20.519 14.337 1.00 0.00 H new ATOM 507 N GLY A 33 53.500 27.651 11.264 1.00 0.00 N ATOM 508 CA GLY A 33 53.468 29.091 11.449 1.00 0.00 C ATOM 509 C GLY A 33 52.532 29.755 10.437 1.00 0.00 C ATOM 510 O GLY A 33 51.570 30.419 10.816 1.00 0.00 O ATOM 0 H GLY A 33 52.615 27.239 10.968 1.00 0.00 H new ATOM 0 HA2 GLY A 33 53.138 29.324 12.461 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.474 29.497 11.340 1.00 0.00 H new ATOM 514 N HIS A 34 52.848 29.550 9.166 1.00 0.00 N ATOM 515 CA HIS A 34 52.048 30.119 8.095 1.00 0.00 C ATOM 516 C HIS A 34 51.185 29.025 7.462 1.00 0.00 C ATOM 517 O HIS A 34 51.487 27.840 7.587 1.00 0.00 O ATOM 518 CB HIS A 34 52.934 30.838 7.077 1.00 0.00 C ATOM 519 CG HIS A 34 53.784 29.912 6.240 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.092 29.598 6.564 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.498 29.236 5.090 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.563 28.769 5.642 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.574 28.547 4.730 1.00 0.00 N ATOM 0 H HIS A 34 53.647 28.998 8.854 1.00 0.00 H new ATOM 0 HA HIS A 34 51.376 30.875 8.501 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.302 31.431 6.416 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.585 31.534 7.605 1.00 0.00 H new ATOM 0 HD1 HIS A 34 55.606 29.945 7.374 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.556 29.258 4.562 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.556 28.344 5.618 1.00 0.00 H new ATOM 531 N TRP A 35 50.127 29.464 6.793 1.00 0.00 N ATOM 532 CA TRP A 35 49.219 28.536 6.140 1.00 0.00 C ATOM 533 C TRP A 35 49.677 28.368 4.690 1.00 0.00 C ATOM 534 O TRP A 35 50.451 29.177 4.182 1.00 0.00 O ATOM 535 CB TRP A 35 47.770 29.014 6.257 1.00 0.00 C ATOM 536 CG TRP A 35 46.997 28.379 7.414 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.331 28.348 8.712 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.738 27.678 7.325 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.382 27.683 9.463 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.384 27.262 8.592 1.00 0.00 C ATOM 541 CE3 TRP A 35 44.926 27.406 6.211 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.210 26.550 8.865 1.00 0.00 C ATOM 543 CZ3 TRP A 35 43.756 26.692 6.499 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.385 26.266 7.770 1.00 0.00 C ATOM 0 H TRP A 35 49.879 30.448 6.690 1.00 0.00 H new ATOM 0 HA TRP A 35 49.245 27.562 6.629 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.764 30.097 6.381 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.250 28.797 5.324 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.229 28.788 9.119 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.409 27.529 10.471 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.184 27.723 5.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 43.954 26.237 9.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.096 26.456 5.677 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.465 25.719 7.912 1.00 0.00 H new ATOM 555 N ALA A 36 49.181 27.311 4.065 1.00 0.00 N ATOM 556 CA ALA A 36 49.530 27.026 2.684 1.00 0.00 C ATOM 557 C ALA A 36 49.108 28.203 1.802 1.00 0.00 C ATOM 558 O ALA A 36 49.796 28.541 0.841 1.00 0.00 O ATOM 559 CB ALA A 36 48.876 25.711 2.253 1.00 0.00 C ATOM 0 H ALA A 36 48.540 26.641 4.490 1.00 0.00 H new ATOM 0 HA ALA A 36 50.608 26.905 2.578 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.138 25.497 1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.231 24.902 2.891 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.793 25.796 2.343 1.00 0.00 H new ATOM 565 N LYS A 37 47.978 28.795 2.161 1.00 0.00 N ATOM 566 CA LYS A 37 47.456 29.927 1.416 1.00 0.00 C ATOM 567 C LYS A 37 48.395 31.123 1.590 1.00 0.00 C ATOM 568 O LYS A 37 48.219 32.154 0.940 1.00 0.00 O ATOM 569 CB LYS A 37 46.009 30.216 1.820 1.00 0.00 C ATOM 570 CG LYS A 37 45.030 29.404 0.971 1.00 0.00 C ATOM 571 CD LYS A 37 44.756 28.037 1.604 1.00 0.00 C ATOM 572 CE LYS A 37 44.051 27.107 0.616 1.00 0.00 C ATOM 573 NZ LYS A 37 45.031 26.215 -0.044 1.00 0.00 N ATOM 0 H LYS A 37 47.409 28.511 2.959 1.00 0.00 H new ATOM 0 HA LYS A 37 47.424 29.699 0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.867 29.976 2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.801 31.280 1.704 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.094 29.953 0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.437 29.269 -0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 37 45.695 27.587 1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 37 44.140 28.162 2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 37 43.302 26.512 1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 37 43.523 27.696 -0.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.536 25.590 -0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 45.730 26.788 -0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 45.516 25.640 0.674 1.00 0.00 H new ATOM 587 N ASP A 38 49.369 30.947 2.470 1.00 0.00 N ATOM 588 CA ASP A 38 50.334 31.999 2.738 1.00 0.00 C ATOM 589 C ASP A 38 51.746 31.413 2.694 1.00 0.00 C ATOM 590 O ASP A 38 52.654 31.922 3.351 1.00 0.00 O ATOM 591 CB ASP A 38 50.117 32.605 4.126 1.00 0.00 C ATOM 592 CG ASP A 38 49.795 34.101 4.136 1.00 0.00 C ATOM 593 OD1 ASP A 38 50.632 34.865 3.607 1.00 0.00 O ATOM 594 OD2 ASP A 38 48.721 34.448 4.672 1.00 0.00 O ATOM 0 H ASP A 38 49.511 30.091 3.007 1.00 0.00 H new ATOM 0 HA ASP A 38 50.207 32.774 1.982 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.303 32.070 4.616 1.00 0.00 H new ATOM 0 HB3 ASP A 38 51.013 32.438 4.723 1.00 0.00 H new ATOM 599 N CYS A 39 51.888 30.351 1.915 1.00 0.00 N ATOM 600 CA CYS A 39 53.175 29.689 1.778 1.00 0.00 C ATOM 601 C CYS A 39 54.074 30.567 0.905 1.00 0.00 C ATOM 602 O CYS A 39 53.663 31.014 -0.165 1.00 0.00 O ATOM 603 CB CYS A 39 53.027 28.278 1.206 1.00 0.00 C ATOM 604 SG CYS A 39 54.634 27.406 1.271 1.00 0.00 S ATOM 0 H CYS A 39 51.133 29.932 1.372 1.00 0.00 H new ATOM 0 HA CYS A 39 53.631 29.566 2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.279 27.723 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.673 28.329 0.176 1.00 0.00 H new ATOM 0 HG CYS A 39 54.568 26.321 0.558 1.00 0.00 H new ATOM 609 N PRO A 40 55.318 30.793 1.407 1.00 0.00 N ATOM 610 CA PRO A 40 56.279 31.609 0.685 1.00 0.00 C ATOM 611 C PRO A 40 56.862 30.845 -0.505 1.00 0.00 C ATOM 612 O PRO A 40 57.711 31.367 -1.226 1.00 0.00 O ATOM 613 CB PRO A 40 57.328 31.987 1.719 1.00 0.00 C ATOM 614 CG PRO A 40 57.167 30.995 2.858 1.00 0.00 C ATOM 615 CD PRO A 40 55.839 30.280 2.671 1.00 0.00 C ATOM 0 HA PRO A 40 55.830 32.500 0.247 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.331 31.935 1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.182 33.009 2.068 1.00 0.00 H new ATOM 0 HG2 PRO A 40 57.989 30.279 2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.191 31.510 3.818 1.00 0.00 H new ATOM 0 HD2 PRO A 40 55.973 29.199 2.635 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.157 30.489 3.495 1.00 0.00 H new ATOM 623 N LYS A 41 56.382 29.622 -0.675 1.00 0.00 N ATOM 624 CA LYS A 41 56.844 28.782 -1.766 1.00 0.00 C ATOM 625 C LYS A 41 56.061 29.123 -3.035 1.00 0.00 C ATOM 626 O LYS A 41 56.549 28.915 -4.145 1.00 0.00 O ATOM 627 CB LYS A 41 56.767 27.304 -1.375 1.00 0.00 C ATOM 628 CG LYS A 41 58.022 26.552 -1.822 1.00 0.00 C ATOM 629 CD LYS A 41 58.518 25.610 -0.723 1.00 0.00 C ATOM 630 CE LYS A 41 58.717 26.362 0.594 1.00 0.00 C ATOM 631 NZ LYS A 41 59.718 25.671 1.438 1.00 0.00 N ATOM 0 H LYS A 41 55.678 29.193 -0.075 1.00 0.00 H new ATOM 0 HA LYS A 41 57.895 28.978 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.651 27.216 -0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 41 55.886 26.850 -1.828 1.00 0.00 H new ATOM 0 HG2 LYS A 41 57.806 25.981 -2.725 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.806 27.265 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 41 57.800 24.802 -0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 41 59.458 25.151 -1.029 1.00 0.00 H new ATOM 0 HE2 LYS A 41 59.045 27.382 0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 41 57.769 26.432 1.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.510 25.850 2.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 59.680 24.648 1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 60.668 26.029 1.213 1.00 0.00 H new ATOM 667 N PRO A 43 55.179 29.882 -6.075 1.00 0.00 N ATOM 668 CA PRO A 43 55.978 30.384 -7.178 1.00 0.00 C ATOM 669 C PRO A 43 55.148 31.290 -8.089 1.00 0.00 C ATOM 670 O PRO A 43 54.290 30.812 -8.831 1.00 0.00 O ATOM 671 CB PRO A 43 56.496 29.144 -7.886 1.00 0.00 C ATOM 672 CG PRO A 43 55.596 28.003 -7.439 1.00 0.00 C ATOM 673 CD PRO A 43 54.802 28.480 -6.235 1.00 0.00 C ATOM 0 HA PRO A 43 56.805 31.011 -6.846 1.00 0.00 H new ATOM 0 HB2 PRO A 43 56.461 29.269 -8.968 1.00 0.00 H new ATOM 0 HB3 PRO A 43 57.535 28.949 -7.622 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.925 27.707 -8.246 1.00 0.00 H new ATOM 0 HG3 PRO A 43 56.190 27.126 -7.181 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.730 28.375 -6.401 1.00 0.00 H new ATOM 0 HD3 PRO A 43 55.046 27.900 -5.345 1.00 0.00 H new ATOM 681 N ARG A 44 55.430 32.583 -8.004 1.00 0.00 N ATOM 682 CA ARG A 44 54.719 33.558 -8.812 1.00 0.00 C ATOM 683 C ARG A 44 53.218 33.494 -8.523 1.00 0.00 C ATOM 684 O ARG A 44 52.557 32.515 -8.869 1.00 0.00 O ATOM 685 CB ARG A 44 54.955 33.317 -10.303 1.00 0.00 C ATOM 686 CG ARG A 44 55.831 34.417 -10.904 1.00 0.00 C ATOM 687 CD ARG A 44 56.204 34.091 -12.353 1.00 0.00 C ATOM 688 NE ARG A 44 57.314 34.964 -12.798 1.00 0.00 N ATOM 689 CZ ARG A 44 58.611 34.691 -12.598 1.00 0.00 C ATOM 690 NH1 ARG A 44 58.969 33.570 -11.959 1.00 0.00 N ATOM 691 NH2 ARG A 44 59.549 35.541 -13.038 1.00 0.00 N ATOM 0 H ARG A 44 56.141 32.977 -7.388 1.00 0.00 H new ATOM 0 HA ARG A 44 55.101 34.545 -8.551 1.00 0.00 H new ATOM 0 HB2 ARG A 44 55.432 32.348 -10.447 1.00 0.00 H new ATOM 0 HB3 ARG A 44 53.999 33.283 -10.825 1.00 0.00 H new ATOM 0 HG2 ARG A 44 55.302 35.369 -10.866 1.00 0.00 H new ATOM 0 HG3 ARG A 44 56.737 34.532 -10.309 1.00 0.00 H new ATOM 0 HD2 ARG A 44 56.498 33.045 -12.435 1.00 0.00 H new ATOM 0 HD3 ARG A 44 55.338 34.231 -13.000 1.00 0.00 H new ATOM 0 HE ARG A 44 57.077 35.827 -13.287 1.00 0.00 H new ATOM 0 HH11 ARG A 44 58.255 32.923 -11.624 1.00 0.00 H new ATOM 0 HH12 ARG A 44 59.956 33.363 -11.807 1.00 0.00 H new ATOM 0 HH21 ARG A 44 59.276 36.395 -13.525 1.00 0.00 H new ATOM 0 HH22 ARG A 44 60.536 35.334 -12.886 1.00 0.00 H new ATOM 705 N GLY A 45 52.723 34.548 -7.892 1.00 0.00 N ATOM 706 CA GLY A 45 51.311 34.623 -7.553 1.00 0.00 C ATOM 707 C GLY A 45 51.020 35.852 -6.688 1.00 0.00 C ATOM 708 O GLY A 45 51.941 36.523 -6.225 1.00 0.00 O ATOM 0 H GLY A 45 53.274 35.358 -7.606 1.00 0.00 H new ATOM 0 HA2 GLY A 45 50.716 34.667 -8.465 1.00 0.00 H new ATOM 0 HA3 GLY A 45 51.013 33.720 -7.021 1.00 0.00 H new ATOM 712 N PRO A 46 49.701 36.117 -6.492 1.00 0.00 N ATOM 713 CA PRO A 46 48.673 35.272 -7.077 1.00 0.00 C ATOM 714 C PRO A 46 48.537 35.533 -8.578 1.00 0.00 C ATOM 715 O PRO A 46 48.974 36.571 -9.073 1.00 0.00 O ATOM 716 CB PRO A 46 47.408 35.598 -6.301 1.00 0.00 C ATOM 717 CG PRO A 46 47.664 36.937 -5.630 1.00 0.00 C ATOM 718 CD PRO A 46 49.155 37.222 -5.712 1.00 0.00 C ATOM 0 HA PRO A 46 48.908 34.210 -7.002 1.00 0.00 H new ATOM 0 HB2 PRO A 46 46.546 35.653 -6.965 1.00 0.00 H new ATOM 0 HB3 PRO A 46 47.193 34.826 -5.562 1.00 0.00 H new ATOM 0 HG2 PRO A 46 47.097 37.726 -6.124 1.00 0.00 H new ATOM 0 HG3 PRO A 46 47.337 36.912 -4.591 1.00 0.00 H new ATOM 0 HD2 PRO A 46 49.349 38.180 -6.194 1.00 0.00 H new ATOM 0 HD3 PRO A 46 49.605 37.267 -4.720 1.00 0.00 H new ATOM 726 N ARG A 47 47.930 34.573 -9.261 1.00 0.00 N ATOM 727 CA ARG A 47 47.731 34.687 -10.696 1.00 0.00 C ATOM 728 C ARG A 47 47.062 36.020 -11.035 1.00 0.00 C ATOM 729 O ARG A 47 46.115 36.431 -10.367 1.00 0.00 O ATOM 730 CB ARG A 47 46.867 33.540 -11.224 1.00 0.00 C ATOM 731 CG ARG A 47 45.479 33.559 -10.581 1.00 0.00 C ATOM 732 CD ARG A 47 44.383 33.657 -11.645 1.00 0.00 C ATOM 733 NE ARG A 47 43.729 34.983 -11.578 1.00 0.00 N ATOM 734 CZ ARG A 47 42.758 35.385 -12.410 1.00 0.00 C ATOM 735 NH1 ARG A 47 42.324 34.566 -13.377 1.00 0.00 N ATOM 736 NH2 ARG A 47 42.223 36.605 -12.274 1.00 0.00 N ATOM 0 H ARG A 47 47.570 33.713 -8.847 1.00 0.00 H new ATOM 0 HA ARG A 47 48.710 34.638 -11.172 1.00 0.00 H new ATOM 0 HB2 ARG A 47 46.771 33.621 -12.307 1.00 0.00 H new ATOM 0 HB3 ARG A 47 47.355 32.587 -11.017 1.00 0.00 H new ATOM 0 HG2 ARG A 47 45.336 32.655 -9.989 1.00 0.00 H new ATOM 0 HG3 ARG A 47 45.403 34.404 -9.896 1.00 0.00 H new ATOM 0 HD2 ARG A 47 44.812 33.503 -12.635 1.00 0.00 H new ATOM 0 HD3 ARG A 47 43.645 32.870 -11.492 1.00 0.00 H new ATOM 0 HE ARG A 47 44.036 35.632 -10.853 1.00 0.00 H new ATOM 0 HH11 ARG A 47 42.732 33.637 -13.480 1.00 0.00 H new ATOM 0 HH12 ARG A 47 41.585 34.871 -14.010 1.00 0.00 H new ATOM 0 HH21 ARG A 47 42.554 37.228 -11.538 1.00 0.00 H new ATOM 0 HH22 ARG A 47 41.484 36.911 -12.907 1.00 0.00 H new ATOM 750 N GLY A 48 47.581 36.658 -12.074 1.00 0.00 N ATOM 751 CA GLY A 48 47.045 37.936 -12.511 1.00 0.00 C ATOM 752 C GLY A 48 47.663 39.089 -11.717 1.00 0.00 C ATOM 753 O GLY A 48 48.412 38.864 -10.768 1.00 0.00 O ATOM 0 H GLY A 48 48.367 36.314 -12.626 1.00 0.00 H new ATOM 0 HA2 GLY A 48 47.244 38.074 -13.574 1.00 0.00 H new ATOM 0 HA3 GLY A 48 45.962 37.942 -12.386 1.00 0.00 H new ATOM 757 N PRO A 49 47.318 40.333 -12.147 1.00 0.00 N ATOM 758 CA PRO A 49 47.830 41.522 -11.487 1.00 0.00 C ATOM 759 C PRO A 49 47.126 41.752 -10.148 1.00 0.00 C ATOM 760 O PRO A 49 46.511 42.795 -9.938 1.00 0.00 O ATOM 761 CB PRO A 49 47.602 42.651 -12.480 1.00 0.00 C ATOM 762 CG PRO A 49 46.557 42.141 -13.458 1.00 0.00 C ATOM 763 CD PRO A 49 46.434 40.638 -13.269 1.00 0.00 C ATOM 0 HA PRO A 49 48.887 41.440 -11.232 1.00 0.00 H new ATOM 0 HB2 PRO A 49 47.256 43.552 -11.974 1.00 0.00 H new ATOM 0 HB3 PRO A 49 48.527 42.910 -12.996 1.00 0.00 H new ATOM 0 HG2 PRO A 49 45.598 42.628 -13.280 1.00 0.00 H new ATOM 0 HG3 PRO A 49 46.847 42.374 -14.482 1.00 0.00 H new ATOM 0 HD2 PRO A 49 45.406 40.349 -13.053 1.00 0.00 H new ATOM 0 HD3 PRO A 49 46.735 40.100 -14.168 1.00 0.00 H new ATOM 771 N ARG A 50 47.241 40.760 -9.278 1.00 0.00 N ATOM 772 CA ARG A 50 46.625 40.841 -7.964 1.00 0.00 C ATOM 773 C ARG A 50 45.140 41.187 -8.096 1.00 0.00 C ATOM 774 O ARG A 50 44.762 42.355 -8.017 1.00 0.00 O ATOM 775 CB ARG A 50 47.312 41.896 -7.097 1.00 0.00 C ATOM 776 CG ARG A 50 48.721 41.448 -6.702 1.00 0.00 C ATOM 777 CD ARG A 50 48.805 41.163 -5.201 1.00 0.00 C ATOM 778 NE ARG A 50 49.702 42.143 -4.549 1.00 0.00 N ATOM 779 CZ ARG A 50 49.308 43.346 -4.108 1.00 0.00 C ATOM 780 NH1 ARG A 50 48.029 43.724 -4.247 1.00 0.00 N ATOM 781 NH2 ARG A 50 50.191 44.170 -3.529 1.00 0.00 N ATOM 0 H ARG A 50 47.752 39.895 -9.457 1.00 0.00 H new ATOM 0 HA ARG A 50 46.735 39.868 -7.485 1.00 0.00 H new ATOM 0 HB2 ARG A 50 47.365 42.840 -7.640 1.00 0.00 H new ATOM 0 HB3 ARG A 50 46.719 42.077 -6.200 1.00 0.00 H new ATOM 0 HG2 ARG A 50 48.992 40.553 -7.262 1.00 0.00 H new ATOM 0 HG3 ARG A 50 49.441 42.221 -6.970 1.00 0.00 H new ATOM 0 HD2 ARG A 50 47.811 41.215 -4.756 1.00 0.00 H new ATOM 0 HD3 ARG A 50 49.176 40.152 -5.035 1.00 0.00 H new ATOM 0 HE ARG A 50 50.682 41.887 -4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 50 47.357 43.096 -4.688 1.00 0.00 H new ATOM 0 HH12 ARG A 50 47.728 44.639 -3.912 1.00 0.00 H new ATOM 0 HH21 ARG A 50 51.164 43.882 -3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 50 49.891 45.085 -3.194 1.00 0.00 H new ATOM 795 N PRO A 51 44.318 40.124 -8.302 1.00 0.00 N ATOM 796 CA PRO A 51 42.883 40.304 -8.445 1.00 0.00 C ATOM 797 C PRO A 51 42.228 40.594 -7.093 1.00 0.00 C ATOM 798 O PRO A 51 41.647 39.702 -6.477 1.00 0.00 O ATOM 799 CB PRO A 51 42.387 39.016 -9.082 1.00 0.00 C ATOM 800 CG PRO A 51 43.479 37.986 -8.845 1.00 0.00 C ATOM 801 CD PRO A 51 44.731 38.727 -8.402 1.00 0.00 C ATOM 0 HA PRO A 51 42.627 41.164 -9.064 1.00 0.00 H new ATOM 0 HB2 PRO A 51 41.445 38.697 -8.635 1.00 0.00 H new ATOM 0 HB3 PRO A 51 42.204 39.153 -10.148 1.00 0.00 H new ATOM 0 HG2 PRO A 51 43.170 37.270 -8.084 1.00 0.00 H new ATOM 0 HG3 PRO A 51 43.673 37.419 -9.755 1.00 0.00 H new ATOM 0 HD2 PRO A 51 45.096 38.352 -7.446 1.00 0.00 H new ATOM 0 HD3 PRO A 51 45.540 38.604 -9.122 1.00 0.00 H new ATOM 809 N GLN A 52 42.346 41.844 -6.670 1.00 0.00 N ATOM 810 CA GLN A 52 41.773 42.262 -5.401 1.00 0.00 C ATOM 811 C GLN A 52 41.625 43.785 -5.363 1.00 0.00 C ATOM 812 O GLN A 52 42.270 44.454 -4.556 1.00 0.00 O ATOM 813 CB GLN A 52 42.617 41.763 -4.228 1.00 0.00 C ATOM 814 CG GLN A 52 41.792 41.717 -2.940 1.00 0.00 C ATOM 815 CD GLN A 52 40.889 40.482 -2.911 1.00 0.00 C ATOM 816 OE1 GLN A 52 40.108 40.231 -3.814 1.00 0.00 O ATOM 817 NE2 GLN A 52 41.041 39.726 -1.827 1.00 0.00 N ATOM 0 H GLN A 52 42.830 42.581 -7.183 1.00 0.00 H new ATOM 0 HA GLN A 52 40.782 41.818 -5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 52 43.005 40.769 -4.451 1.00 0.00 H new ATOM 0 HB3 GLN A 52 43.477 42.418 -4.090 1.00 0.00 H new ATOM 0 HG2 GLN A 52 42.458 41.705 -2.077 1.00 0.00 H new ATOM 0 HG3 GLN A 52 41.184 42.618 -2.861 1.00 0.00 H new ATOM 0 HE21 GLN A 52 41.713 39.994 -1.108 1.00 0.00 H new ATOM 0 HE22 GLN A 52 40.485 38.878 -1.714 1.00 0.00 H new ATOM 826 N THR A 53 40.773 44.287 -6.244 1.00 0.00 N ATOM 827 CA THR A 53 40.532 45.718 -6.319 1.00 0.00 C ATOM 828 C THR A 53 41.851 46.487 -6.217 1.00 0.00 C ATOM 829 O THR A 53 42.171 47.040 -5.166 1.00 0.00 O ATOM 830 CB THR A 53 39.527 46.088 -5.227 1.00 0.00 C ATOM 831 OG1 THR A 53 40.155 45.664 -4.020 1.00 0.00 O ATOM 832 CG2 THR A 53 38.250 45.247 -5.297 1.00 0.00 C ATOM 0 H THR A 53 40.241 43.729 -6.912 1.00 0.00 H new ATOM 0 HA THR A 53 40.103 45.996 -7.282 1.00 0.00 H new ATOM 0 HB THR A 53 39.271 47.144 -5.312 1.00 0.00 H new ATOM 0 HG1 THR A 53 41.128 45.705 -4.126 1.00 0.00 H new ATOM 0 HG21 THR A 53 37.571 45.550 -4.500 1.00 0.00 H new ATOM 0 HG22 THR A 53 37.767 45.398 -6.262 1.00 0.00 H new ATOM 0 HG23 THR A 53 38.501 44.193 -5.178 1.00 0.00 H new ATOM 840 N SER A 54 42.580 46.498 -7.322 1.00 0.00 N ATOM 841 CA SER A 54 43.857 47.190 -7.370 1.00 0.00 C ATOM 842 C SER A 54 44.448 47.100 -8.779 1.00 0.00 C ATOM 843 O SER A 54 45.212 46.183 -9.078 1.00 0.00 O ATOM 844 CB SER A 54 44.836 46.610 -6.346 1.00 0.00 C ATOM 845 OG SER A 54 46.106 47.254 -6.399 1.00 0.00 O ATOM 0 H SER A 54 42.311 46.039 -8.192 1.00 0.00 H new ATOM 0 HA SER A 54 43.689 48.237 -7.119 1.00 0.00 H new ATOM 0 HB2 SER A 54 44.418 46.714 -5.345 1.00 0.00 H new ATOM 0 HB3 SER A 54 44.962 45.543 -6.529 1.00 0.00 H new ATOM 0 HG SER A 54 46.702 46.857 -5.730 1.00 0.00 H new