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 112:sc= -3.01! USER MOD Set 1.2: A 29 CYS SG : rot -50:sc= -8.65! USER MOD Set 1.3: A 34 HIS : no HD1:sc= -4.46! C(o=-19!,f=-20!) USER MOD Set 1.4: A 39 CYS SG : rot -166:sc= -3.09! USER MOD Single : A 8 LYS NZ :NH3+ 161:sc= -0.0325 (180deg=-0.334) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.032 F(o=-0.68,f=-0.032) USER MOD Single : A 12 GLN : amide:sc= -0.193 K(o=-0.19,f=-2!) USER MOD Single : A 25 GLN : amide:sc= -1.81 X(o=-1.8,f=-1.8) USER MOD Single : A 28 TYR OH : rot 165:sc= -1.28 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 148:sc= -0.442 (180deg=-2.49!) USER MOD Single : A 52 GLN : amide:sc= -0.0973 K(o=-0.097,f=-0.93) USER MOD Single : A 53 THR OG1 : rot 55:sc= 0.624 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N LYS A 8 79.910 13.214 -2.220 1.00 0.00 N ATOM 93 CA LYS A 8 78.737 13.071 -1.375 1.00 0.00 C ATOM 94 C LYS A 8 78.330 14.445 -0.838 1.00 0.00 C ATOM 95 O LYS A 8 78.963 14.969 0.077 1.00 0.00 O ATOM 96 CB LYS A 8 78.986 12.031 -0.281 1.00 0.00 C ATOM 97 CG LYS A 8 77.739 11.181 -0.037 1.00 0.00 C ATOM 98 CD LYS A 8 77.634 10.053 -1.067 1.00 0.00 C ATOM 99 CE LYS A 8 78.665 8.959 -0.787 1.00 0.00 C ATOM 100 NZ LYS A 8 78.331 8.237 0.459 1.00 0.00 N ATOM 0 HA LYS A 8 77.895 12.693 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 8 79.818 11.388 -0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 8 79.275 12.532 0.643 1.00 0.00 H new ATOM 0 HG2 LYS A 8 77.773 10.759 0.967 1.00 0.00 H new ATOM 0 HG3 LYS A 8 76.850 11.810 -0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 8 76.631 9.627 -1.044 1.00 0.00 H new ATOM 0 HD3 LYS A 8 77.787 10.455 -2.069 1.00 0.00 H new ATOM 0 HE2 LYS A 8 78.697 8.259 -1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 8 79.658 9.400 -0.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 78.824 7.321 0.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 78.630 8.803 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 77.304 8.078 0.504 1.00 0.00 H new ATOM 114 N GLN A 9 77.277 14.988 -1.429 1.00 0.00 N ATOM 115 CA GLN A 9 76.778 16.290 -1.021 1.00 0.00 C ATOM 116 C GLN A 9 75.424 16.570 -1.678 1.00 0.00 C ATOM 117 O GLN A 9 75.361 17.198 -2.733 1.00 0.00 O ATOM 118 CB GLN A 9 77.786 17.392 -1.352 1.00 0.00 C ATOM 119 CG GLN A 9 77.737 18.513 -0.311 1.00 0.00 C ATOM 120 CD GLN A 9 76.806 19.639 -0.765 1.00 0.00 C ATOM 121 OE1 GLN A 9 75.517 19.399 -0.545 1.00 0.00 O flip ATOM 122 NE2 GLN A 9 77.231 20.661 -1.279 1.00 0.00 N flip ATOM 0 H GLN A 9 76.755 14.550 -2.188 1.00 0.00 H new ATOM 0 HA GLN A 9 76.640 16.282 0.060 1.00 0.00 H new ATOM 0 HB2 GLN A 9 78.791 16.971 -1.391 1.00 0.00 H new ATOM 0 HB3 GLN A 9 77.573 17.799 -2.340 1.00 0.00 H new ATOM 0 HG2 GLN A 9 77.393 18.114 0.643 1.00 0.00 H new ATOM 0 HG3 GLN A 9 78.740 18.908 -0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 9 78.234 20.782 -1.419 1.00 0.00 H new ATOM 0 HE22 GLN A 9 76.583 21.394 -1.568 1.00 0.00 H new ATOM 131 N ASP A 10 74.376 16.093 -1.024 1.00 0.00 N ATOM 132 CA ASP A 10 73.027 16.283 -1.530 1.00 0.00 C ATOM 133 C ASP A 10 72.039 15.540 -0.632 1.00 0.00 C ATOM 134 O ASP A 10 72.416 14.601 0.068 1.00 0.00 O ATOM 135 CB ASP A 10 72.888 15.726 -2.949 1.00 0.00 C ATOM 136 CG ASP A 10 73.171 16.730 -4.068 1.00 0.00 C ATOM 137 OD1 ASP A 10 72.478 17.770 -4.086 1.00 0.00 O ATOM 138 OD2 ASP A 10 74.072 16.433 -4.882 1.00 0.00 O ATOM 0 H ASP A 10 74.433 15.575 -0.147 1.00 0.00 H new ATOM 0 HA ASP A 10 72.819 17.353 -1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 10 73.567 14.881 -3.059 1.00 0.00 H new ATOM 0 HB3 ASP A 10 71.876 15.341 -3.074 1.00 0.00 H new ATOM 143 N ARG A 11 70.793 15.987 -0.679 1.00 0.00 N ATOM 144 CA ARG A 11 69.746 15.375 0.123 1.00 0.00 C ATOM 145 C ARG A 11 68.480 15.181 -0.714 1.00 0.00 C ATOM 146 O ARG A 11 68.017 16.112 -1.371 1.00 0.00 O ATOM 147 CB ARG A 11 69.415 16.235 1.344 1.00 0.00 C ATOM 148 CG ARG A 11 69.883 15.560 2.634 1.00 0.00 C ATOM 149 CD ARG A 11 68.924 14.442 3.048 1.00 0.00 C ATOM 150 NE ARG A 11 69.379 13.827 4.315 1.00 0.00 N ATOM 151 CZ ARG A 11 68.574 13.173 5.164 1.00 0.00 C ATOM 152 NH1 ARG A 11 67.269 13.045 4.887 1.00 0.00 N ATOM 153 NH2 ARG A 11 69.075 12.648 6.290 1.00 0.00 N ATOM 0 H ARG A 11 70.484 16.766 -1.260 1.00 0.00 H new ATOM 0 HA ARG A 11 70.112 14.406 0.463 1.00 0.00 H new ATOM 0 HB2 ARG A 11 69.892 17.210 1.246 1.00 0.00 H new ATOM 0 HB3 ARG A 11 68.340 16.409 1.390 1.00 0.00 H new ATOM 0 HG2 ARG A 11 70.884 15.152 2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 11 69.951 16.300 3.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 67.917 14.842 3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 11 68.874 13.686 2.265 1.00 0.00 H new ATOM 0 HE ARG A 11 70.367 13.906 4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 11 66.888 13.445 4.030 1.00 0.00 H new ATOM 0 HH12 ARG A 11 66.657 12.547 5.533 1.00 0.00 H new ATOM 0 HH21 ARG A 11 70.068 12.746 6.501 1.00 0.00 H new ATOM 0 HH22 ARG A 11 68.463 12.150 6.937 1.00 0.00 H new ATOM 167 N GLN A 12 67.958 13.965 -0.664 1.00 0.00 N ATOM 168 CA GLN A 12 66.755 13.636 -1.410 1.00 0.00 C ATOM 169 C GLN A 12 65.683 13.082 -0.470 1.00 0.00 C ATOM 170 O GLN A 12 65.978 12.267 0.403 1.00 0.00 O ATOM 171 CB GLN A 12 67.061 12.647 -2.536 1.00 0.00 C ATOM 172 CG GLN A 12 67.847 13.323 -3.661 1.00 0.00 C ATOM 173 CD GLN A 12 66.942 13.629 -4.856 1.00 0.00 C ATOM 174 OE1 GLN A 12 65.729 13.511 -4.794 1.00 0.00 O ATOM 175 NE2 GLN A 12 67.597 14.025 -5.944 1.00 0.00 N ATOM 0 H GLN A 12 68.346 13.195 -0.119 1.00 0.00 H new ATOM 0 HA GLN A 12 66.373 14.549 -1.867 1.00 0.00 H new ATOM 0 HB2 GLN A 12 67.633 11.807 -2.142 1.00 0.00 H new ATOM 0 HB3 GLN A 12 66.130 12.241 -2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 12 68.294 14.247 -3.293 1.00 0.00 H new ATOM 0 HG3 GLN A 12 68.666 12.676 -3.977 1.00 0.00 H new ATOM 0 HE21 GLN A 12 68.614 14.102 -5.927 1.00 0.00 H new ATOM 0 HE22 GLN A 12 67.082 14.251 -6.795 1.00 0.00 H new ATOM 184 N GLY A 13 64.460 13.546 -0.680 1.00 0.00 N ATOM 185 CA GLY A 13 63.341 13.107 0.138 1.00 0.00 C ATOM 186 C GLY A 13 62.023 13.219 -0.630 1.00 0.00 C ATOM 187 O GLY A 13 61.844 12.575 -1.662 1.00 0.00 O ATOM 0 H GLY A 13 64.219 14.222 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 13 63.497 12.074 0.450 1.00 0.00 H new ATOM 0 HA3 GLY A 13 63.290 13.710 1.045 1.00 0.00 H new ATOM 191 N GLY A 14 61.133 14.042 -0.096 1.00 0.00 N ATOM 192 CA GLY A 14 59.836 14.248 -0.719 1.00 0.00 C ATOM 193 C GLY A 14 58.707 14.093 0.303 1.00 0.00 C ATOM 194 O GLY A 14 58.537 14.939 1.179 1.00 0.00 O ATOM 0 H GLY A 14 61.284 14.574 0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 14 59.796 15.243 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 14 59.699 13.531 -1.529 1.00 0.00 H new ATOM 198 N GLU A 15 57.965 13.005 0.156 1.00 0.00 N ATOM 199 CA GLU A 15 56.857 12.729 1.054 1.00 0.00 C ATOM 200 C GLU A 15 55.816 13.846 0.972 1.00 0.00 C ATOM 201 O GLU A 15 56.145 15.020 1.134 1.00 0.00 O ATOM 202 CB GLU A 15 57.350 12.542 2.490 1.00 0.00 C ATOM 203 CG GLU A 15 57.958 11.151 2.686 1.00 0.00 C ATOM 204 CD GLU A 15 59.426 11.129 2.255 1.00 0.00 C ATOM 205 OE1 GLU A 15 60.209 11.884 2.869 1.00 0.00 O ATOM 206 OE2 GLU A 15 59.731 10.358 1.319 1.00 0.00 O ATOM 0 H GLU A 15 58.110 12.305 -0.571 1.00 0.00 H new ATOM 0 HA GLU A 15 56.385 11.797 0.742 1.00 0.00 H new ATOM 0 HB2 GLU A 15 58.093 13.304 2.725 1.00 0.00 H new ATOM 0 HB3 GLU A 15 56.521 12.681 3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 15 57.878 10.860 3.733 1.00 0.00 H new ATOM 0 HG3 GLU A 15 57.394 10.419 2.108 1.00 0.00 H new ATOM 332 N ASP A 22 48.754 20.173 11.055 1.00 0.00 N ATOM 333 CA ASP A 22 48.333 20.934 12.218 1.00 0.00 C ATOM 334 C ASP A 22 47.501 22.135 11.763 1.00 0.00 C ATOM 335 O ASP A 22 47.694 22.646 10.661 1.00 0.00 O ATOM 336 CB ASP A 22 49.538 21.463 12.997 1.00 0.00 C ATOM 337 CG ASP A 22 49.459 21.281 14.514 1.00 0.00 C ATOM 338 OD1 ASP A 22 49.476 20.108 14.946 1.00 0.00 O ATOM 339 OD2 ASP A 22 49.385 22.318 15.208 1.00 0.00 O ATOM 0 HA ASP A 22 47.751 20.273 12.860 1.00 0.00 H new ATOM 0 HB2 ASP A 22 50.435 20.963 12.633 1.00 0.00 H new ATOM 0 HB3 ASP A 22 49.655 22.525 12.779 1.00 0.00 H new ATOM 344 N ARG A 23 46.593 22.550 12.633 1.00 0.00 N ATOM 345 CA ARG A 23 45.731 23.681 12.335 1.00 0.00 C ATOM 346 C ARG A 23 46.552 24.970 12.267 1.00 0.00 C ATOM 347 O ARG A 23 46.033 26.022 11.894 1.00 0.00 O ATOM 348 CB ARG A 23 44.638 23.836 13.394 1.00 0.00 C ATOM 349 CG ARG A 23 43.284 24.133 12.746 1.00 0.00 C ATOM 350 CD ARG A 23 42.970 23.119 11.644 1.00 0.00 C ATOM 351 NE ARG A 23 41.582 22.628 11.789 1.00 0.00 N ATOM 352 CZ ARG A 23 40.860 22.111 10.785 1.00 0.00 C ATOM 353 NH1 ARG A 23 41.389 22.015 9.558 1.00 0.00 N ATOM 354 NH2 ARG A 23 39.607 21.691 11.009 1.00 0.00 N ATOM 0 H ARG A 23 46.435 22.123 13.546 1.00 0.00 H new ATOM 0 HA ARG A 23 45.261 23.494 11.370 1.00 0.00 H new ATOM 0 HB2 ARG A 23 44.569 22.924 13.987 1.00 0.00 H new ATOM 0 HB3 ARG A 23 44.902 24.642 14.079 1.00 0.00 H new ATOM 0 HG2 ARG A 23 42.501 24.107 13.503 1.00 0.00 H new ATOM 0 HG3 ARG A 23 43.290 25.140 12.328 1.00 0.00 H new ATOM 0 HD2 ARG A 23 43.101 23.581 10.665 1.00 0.00 H new ATOM 0 HD3 ARG A 23 43.668 22.283 11.698 1.00 0.00 H new ATOM 0 HE ARG A 23 41.148 22.687 12.710 1.00 0.00 H new ATOM 0 HH11 ARG A 23 42.342 22.335 9.387 1.00 0.00 H new ATOM 0 HH12 ARG A 23 40.839 21.621 8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 23 39.204 21.765 11.943 1.00 0.00 H new ATOM 0 HH22 ARG A 23 39.057 21.297 10.246 1.00 0.00 H new ATOM 368 N ASP A 24 47.820 24.847 12.632 1.00 0.00 N ATOM 369 CA ASP A 24 48.717 25.990 12.617 1.00 0.00 C ATOM 370 C ASP A 24 49.962 25.644 11.797 1.00 0.00 C ATOM 371 O ASP A 24 51.009 26.270 11.957 1.00 0.00 O ATOM 372 CB ASP A 24 49.169 26.354 14.033 1.00 0.00 C ATOM 373 CG ASP A 24 49.768 27.754 14.180 1.00 0.00 C ATOM 374 OD1 ASP A 24 49.972 28.398 13.128 1.00 0.00 O ATOM 375 OD2 ASP A 24 50.008 28.149 15.341 1.00 0.00 O ATOM 0 H ASP A 24 48.247 23.973 12.940 1.00 0.00 H new ATOM 0 HA ASP A 24 48.182 26.834 12.182 1.00 0.00 H new ATOM 0 HB2 ASP A 24 48.315 26.268 14.704 1.00 0.00 H new ATOM 0 HB3 ASP A 24 49.907 25.623 14.362 1.00 0.00 H new ATOM 380 N GLN A 25 49.807 24.649 10.936 1.00 0.00 N ATOM 381 CA GLN A 25 50.905 24.214 10.091 1.00 0.00 C ATOM 382 C GLN A 25 50.630 24.579 8.631 1.00 0.00 C ATOM 383 O GLN A 25 49.539 25.040 8.298 1.00 0.00 O ATOM 384 CB GLN A 25 51.150 22.711 10.242 1.00 0.00 C ATOM 385 CG GLN A 25 52.369 22.440 11.128 1.00 0.00 C ATOM 386 CD GLN A 25 52.610 20.937 11.283 1.00 0.00 C ATOM 387 OE1 GLN A 25 52.059 20.116 10.568 1.00 0.00 O ATOM 388 NE2 GLN A 25 53.462 20.625 12.255 1.00 0.00 N ATOM 0 H GLN A 25 48.937 24.132 10.806 1.00 0.00 H new ATOM 0 HA GLN A 25 51.810 24.732 10.410 1.00 0.00 H new ATOM 0 HB2 GLN A 25 50.269 22.237 10.675 1.00 0.00 H new ATOM 0 HB3 GLN A 25 51.303 22.263 9.260 1.00 0.00 H new ATOM 0 HG2 GLN A 25 53.251 22.911 10.693 1.00 0.00 H new ATOM 0 HG3 GLN A 25 52.218 22.891 12.109 1.00 0.00 H new ATOM 0 HE21 GLN A 25 53.888 21.363 12.816 1.00 0.00 H new ATOM 0 HE22 GLN A 25 53.690 19.648 12.439 1.00 0.00 H new ATOM 397 N CYS A 26 51.638 24.361 7.799 1.00 0.00 N ATOM 398 CA CYS A 26 51.517 24.662 6.383 1.00 0.00 C ATOM 399 C CYS A 26 51.333 23.346 5.625 1.00 0.00 C ATOM 400 O CYS A 26 52.099 22.403 5.816 1.00 0.00 O ATOM 401 CB CYS A 26 52.722 25.453 5.868 1.00 0.00 C ATOM 402 SG CYS A 26 52.562 25.734 4.067 1.00 0.00 S ATOM 0 H CYS A 26 52.542 23.980 8.079 1.00 0.00 H new ATOM 0 HA CYS A 26 50.648 25.299 6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 26 52.790 26.408 6.389 1.00 0.00 H new ATOM 0 HB3 CYS A 26 53.642 24.908 6.079 1.00 0.00 H new ATOM 0 HG CYS A 26 52.369 26.999 3.841 1.00 0.00 H new ATOM 407 N ALA A 27 50.312 23.323 4.782 1.00 0.00 N ATOM 408 CA ALA A 27 50.016 22.138 3.994 1.00 0.00 C ATOM 409 C ALA A 27 50.722 22.241 2.641 1.00 0.00 C ATOM 410 O ALA A 27 50.213 21.753 1.632 1.00 0.00 O ATOM 411 CB ALA A 27 48.501 21.983 3.852 1.00 0.00 C ATOM 0 H ALA A 27 49.678 24.107 4.627 1.00 0.00 H new ATOM 0 HA ALA A 27 50.389 21.243 4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 27 48.280 21.094 3.261 1.00 0.00 H new ATOM 0 HB2 ALA A 27 48.051 21.883 4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 27 48.091 22.861 3.354 1.00 0.00 H new ATOM 417 N TYR A 28 51.884 22.878 2.662 1.00 0.00 N ATOM 418 CA TYR A 28 52.664 23.051 1.450 1.00 0.00 C ATOM 419 C TYR A 28 54.122 22.646 1.674 1.00 0.00 C ATOM 420 O TYR A 28 54.614 21.710 1.044 1.00 0.00 O ATOM 421 CB TYR A 28 52.608 24.544 1.120 1.00 0.00 C ATOM 422 CG TYR A 28 52.953 24.875 -0.333 1.00 0.00 C ATOM 423 CD1 TYR A 28 54.259 24.786 -0.768 1.00 0.00 C ATOM 424 CD2 TYR A 28 51.959 25.263 -1.207 1.00 0.00 C ATOM 425 CE1 TYR A 28 54.585 25.097 -2.136 1.00 0.00 C ATOM 426 CE2 TYR A 28 52.284 25.575 -2.576 1.00 0.00 C ATOM 427 CZ TYR A 28 53.582 25.477 -2.972 1.00 0.00 C ATOM 428 OH TYR A 28 53.889 25.771 -4.264 1.00 0.00 O ATOM 0 H TYR A 28 52.303 23.280 3.500 1.00 0.00 H new ATOM 0 HA TYR A 28 52.266 22.430 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 28 51.607 24.916 1.339 1.00 0.00 H new ATOM 0 HB3 TYR A 28 53.297 25.076 1.776 1.00 0.00 H new ATOM 0 HD1 TYR A 28 55.037 24.483 -0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 28 50.937 25.333 -0.865 1.00 0.00 H new ATOM 0 HE1 TYR A 28 55.603 25.030 -2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 28 51.515 25.879 -3.271 1.00 0.00 H new ATOM 0 HH TYR A 28 53.068 25.791 -4.799 1.00 0.00 H new ATOM 438 N CYS A 29 54.773 23.371 2.571 1.00 0.00 N ATOM 439 CA CYS A 29 56.165 23.097 2.886 1.00 0.00 C ATOM 440 C CYS A 29 56.216 22.307 4.195 1.00 0.00 C ATOM 441 O CYS A 29 57.268 21.796 4.575 1.00 0.00 O ATOM 442 CB CYS A 29 56.990 24.384 2.965 1.00 0.00 C ATOM 443 SG CYS A 29 56.263 25.520 4.203 1.00 0.00 S ATOM 0 H CYS A 29 54.363 24.148 3.090 1.00 0.00 H new ATOM 0 HA CYS A 29 56.611 22.504 2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 29 58.020 24.149 3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 29 57.019 24.868 1.989 1.00 0.00 H new ATOM 0 HG CYS A 29 54.988 25.643 3.983 1.00 0.00 H new ATOM 448 N LYS A 30 55.066 22.230 4.848 1.00 0.00 N ATOM 449 CA LYS A 30 54.966 21.510 6.106 1.00 0.00 C ATOM 450 C LYS A 30 55.562 22.365 7.226 1.00 0.00 C ATOM 451 O LYS A 30 55.947 21.844 8.272 1.00 0.00 O ATOM 452 CB LYS A 30 55.604 20.125 5.983 1.00 0.00 C ATOM 453 CG LYS A 30 54.536 19.032 5.933 1.00 0.00 C ATOM 454 CD LYS A 30 54.438 18.423 4.533 1.00 0.00 C ATOM 455 CE LYS A 30 52.987 18.379 4.054 1.00 0.00 C ATOM 456 NZ LYS A 30 52.653 17.034 3.534 1.00 0.00 N ATOM 0 H LYS A 30 54.195 22.655 4.529 1.00 0.00 H new ATOM 0 HA LYS A 30 53.921 21.332 6.362 1.00 0.00 H new ATOM 0 HB2 LYS A 30 56.216 20.081 5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 30 56.269 19.950 6.829 1.00 0.00 H new ATOM 0 HG2 LYS A 30 54.775 18.252 6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 30 53.571 19.449 6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 30 55.037 19.008 3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 30 54.852 17.415 4.541 1.00 0.00 H new ATOM 0 HE2 LYS A 30 52.319 18.634 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 30 52.832 19.125 3.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 51.664 17.022 3.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 53.279 16.805 2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 52.781 16.329 4.288 1.00 0.00 H new ATOM 470 N GLU A 31 55.620 23.663 6.970 1.00 0.00 N ATOM 471 CA GLU A 31 56.163 24.595 7.944 1.00 0.00 C ATOM 472 C GLU A 31 55.184 24.778 9.106 1.00 0.00 C ATOM 473 O GLU A 31 54.113 24.172 9.121 1.00 0.00 O ATOM 474 CB GLU A 31 56.497 25.938 7.292 1.00 0.00 C ATOM 475 CG GLU A 31 57.975 26.007 6.908 1.00 0.00 C ATOM 476 CD GLU A 31 58.377 24.807 6.047 1.00 0.00 C ATOM 477 OE1 GLU A 31 58.067 23.674 6.474 1.00 0.00 O ATOM 478 OE2 GLU A 31 58.982 25.051 4.981 1.00 0.00 O ATOM 0 H GLU A 31 55.300 24.092 6.102 1.00 0.00 H new ATOM 0 HA GLU A 31 57.091 24.179 8.337 1.00 0.00 H new ATOM 0 HB2 GLU A 31 55.880 26.079 6.405 1.00 0.00 H new ATOM 0 HB3 GLU A 31 56.258 26.750 7.979 1.00 0.00 H new ATOM 0 HG2 GLU A 31 58.170 26.931 6.363 1.00 0.00 H new ATOM 0 HG3 GLU A 31 58.587 26.033 7.809 1.00 0.00 H new ATOM 485 N LYS A 32 55.585 25.616 10.050 1.00 0.00 N ATOM 486 CA LYS A 32 54.757 25.887 11.212 1.00 0.00 C ATOM 487 C LYS A 32 54.688 27.399 11.444 1.00 0.00 C ATOM 488 O LYS A 32 55.712 28.043 11.670 1.00 0.00 O ATOM 489 CB LYS A 32 55.262 25.102 12.424 1.00 0.00 C ATOM 490 CG LYS A 32 54.189 24.139 12.938 1.00 0.00 C ATOM 491 CD LYS A 32 54.367 23.868 14.434 1.00 0.00 C ATOM 492 CE LYS A 32 53.274 22.933 14.955 1.00 0.00 C ATOM 493 NZ LYS A 32 53.821 22.013 15.977 1.00 0.00 N ATOM 0 H LYS A 32 56.473 26.117 10.034 1.00 0.00 H new ATOM 0 HA LYS A 32 53.737 25.544 11.041 1.00 0.00 H new ATOM 0 HB2 LYS A 32 56.158 24.543 12.153 1.00 0.00 H new ATOM 0 HB3 LYS A 32 55.546 25.793 13.217 1.00 0.00 H new ATOM 0 HG2 LYS A 32 53.200 24.560 12.756 1.00 0.00 H new ATOM 0 HG3 LYS A 32 54.243 23.201 12.386 1.00 0.00 H new ATOM 0 HD2 LYS A 32 55.346 23.424 14.613 1.00 0.00 H new ATOM 0 HD3 LYS A 32 54.338 24.809 14.984 1.00 0.00 H new ATOM 0 HE2 LYS A 32 52.460 23.518 15.383 1.00 0.00 H new ATOM 0 HE3 LYS A 32 52.854 22.359 14.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 53.065 21.386 16.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 54.582 21.441 15.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 54.200 22.564 16.773 1.00 0.00 H new ATOM 507 N GLY A 33 53.473 27.921 11.378 1.00 0.00 N ATOM 508 CA GLY A 33 53.257 29.344 11.577 1.00 0.00 C ATOM 509 C GLY A 33 52.364 29.922 10.479 1.00 0.00 C ATOM 510 O GLY A 33 51.366 30.581 10.768 1.00 0.00 O ATOM 0 H GLY A 33 52.627 27.384 11.189 1.00 0.00 H new ATOM 0 HA2 GLY A 33 52.797 29.513 12.551 1.00 0.00 H new ATOM 0 HA3 GLY A 33 54.215 29.864 11.582 1.00 0.00 H new ATOM 514 N HIS A 34 52.753 29.655 9.241 1.00 0.00 N ATOM 515 CA HIS A 34 51.999 30.141 8.097 1.00 0.00 C ATOM 516 C HIS A 34 51.211 28.988 7.475 1.00 0.00 C ATOM 517 O HIS A 34 51.549 27.822 7.673 1.00 0.00 O ATOM 518 CB HIS A 34 52.921 30.839 7.096 1.00 0.00 C ATOM 519 CG HIS A 34 53.776 29.893 6.286 1.00 0.00 C ATOM 520 ND1 HIS A 34 55.084 29.591 6.621 1.00 0.00 N ATOM 521 CD2 HIS A 34 53.495 29.185 5.154 1.00 0.00 C ATOM 522 CE1 HIS A 34 55.560 28.739 5.724 1.00 0.00 C ATOM 523 NE2 HIS A 34 54.573 28.489 4.816 1.00 0.00 N ATOM 0 H HIS A 34 53.581 29.108 9.005 1.00 0.00 H new ATOM 0 HA HIS A 34 51.279 30.892 8.423 1.00 0.00 H new ATOM 0 HB2 HIS A 34 52.315 31.438 6.416 1.00 0.00 H new ATOM 0 HB3 HIS A 34 53.571 31.528 7.635 1.00 0.00 H new ATOM 0 HD2 HIS A 34 52.555 29.190 4.623 1.00 0.00 H new ATOM 0 HE1 HIS A 34 56.554 28.317 5.714 1.00 0.00 H new ATOM 0 HE2 HIS A 34 54.651 27.869 4.010 1.00 0.00 H new ATOM 531 N TRP A 35 50.175 29.353 6.734 1.00 0.00 N ATOM 532 CA TRP A 35 49.336 28.363 6.080 1.00 0.00 C ATOM 533 C TRP A 35 49.800 28.235 4.628 1.00 0.00 C ATOM 534 O TRP A 35 50.544 29.079 4.134 1.00 0.00 O ATOM 535 CB TRP A 35 47.856 28.730 6.206 1.00 0.00 C ATOM 536 CG TRP A 35 47.160 28.108 7.418 1.00 0.00 C ATOM 537 CD1 TRP A 35 47.507 28.207 8.709 1.00 0.00 C ATOM 538 CD2 TRP A 35 45.977 27.282 7.400 1.00 0.00 C ATOM 539 NE1 TRP A 35 46.638 27.508 9.521 1.00 0.00 N ATOM 540 CE2 TRP A 35 45.678 26.928 8.700 1.00 0.00 C ATOM 541 CE3 TRP A 35 45.186 26.849 6.322 1.00 0.00 C ATOM 542 CZ2 TRP A 35 44.584 26.124 9.043 1.00 0.00 C ATOM 543 CZ3 TRP A 35 44.096 26.047 6.681 1.00 0.00 C ATOM 544 CH2 TRP A 35 43.781 25.681 7.985 1.00 0.00 C ATOM 0 H TRP A 35 49.897 30.321 6.572 1.00 0.00 H new ATOM 0 HA TRP A 35 49.437 27.391 6.564 1.00 0.00 H new ATOM 0 HB2 TRP A 35 47.765 29.815 6.265 1.00 0.00 H new ATOM 0 HB3 TRP A 35 47.336 28.416 5.301 1.00 0.00 H new ATOM 0 HD1 TRP A 35 48.360 28.764 9.068 1.00 0.00 H new ATOM 0 HE1 TRP A 35 46.690 27.431 10.537 1.00 0.00 H new ATOM 0 HE3 TRP A 35 45.402 27.114 5.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 44.371 25.860 10.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 43.455 25.687 5.890 1.00 0.00 H new ATOM 0 HH2 TRP A 35 42.921 25.058 8.181 1.00 0.00 H new ATOM 555 N ALA A 36 49.340 27.170 3.986 1.00 0.00 N ATOM 556 CA ALA A 36 49.699 26.921 2.600 1.00 0.00 C ATOM 557 C ALA A 36 49.251 28.105 1.741 1.00 0.00 C ATOM 558 O ALA A 36 49.927 28.469 0.780 1.00 0.00 O ATOM 559 CB ALA A 36 49.076 25.600 2.142 1.00 0.00 C ATOM 0 H ALA A 36 48.723 26.471 4.400 1.00 0.00 H new ATOM 0 HA ALA A 36 50.780 26.827 2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 36 49.345 25.412 1.102 1.00 0.00 H new ATOM 0 HB2 ALA A 36 49.448 24.787 2.765 1.00 0.00 H new ATOM 0 HB3 ALA A 36 47.991 25.659 2.231 1.00 0.00 H new ATOM 565 N LYS A 37 48.115 28.672 2.117 1.00 0.00 N ATOM 566 CA LYS A 37 47.570 29.808 1.393 1.00 0.00 C ATOM 567 C LYS A 37 48.454 31.033 1.633 1.00 0.00 C ATOM 568 O LYS A 37 48.258 32.076 1.010 1.00 0.00 O ATOM 569 CB LYS A 37 46.102 30.026 1.766 1.00 0.00 C ATOM 570 CG LYS A 37 45.183 29.141 0.922 1.00 0.00 C ATOM 571 CD LYS A 37 44.679 27.945 1.731 1.00 0.00 C ATOM 572 CE LYS A 37 45.298 26.641 1.226 1.00 0.00 C ATOM 573 NZ LYS A 37 44.460 26.048 0.160 1.00 0.00 N ATOM 0 H LYS A 37 47.556 28.366 2.914 1.00 0.00 H new ATOM 0 HA LYS A 37 47.578 29.615 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 37 45.955 29.804 2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 37 45.838 31.073 1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 37 44.336 29.726 0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 37 45.720 28.789 0.041 1.00 0.00 H new ATOM 0 HD2 LYS A 37 44.924 28.084 2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 37 43.593 27.887 1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 37 46.301 26.832 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 37 45.399 25.936 2.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 44.895 25.163 -0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 43.511 25.848 0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 44.385 26.715 -0.634 1.00 0.00 H new ATOM 587 N ASP A 38 49.409 30.867 2.537 1.00 0.00 N ATOM 588 CA ASP A 38 50.323 31.945 2.866 1.00 0.00 C ATOM 589 C ASP A 38 51.763 31.440 2.758 1.00 0.00 C ATOM 590 O ASP A 38 52.686 32.061 3.281 1.00 0.00 O ATOM 591 CB ASP A 38 50.102 32.438 4.298 1.00 0.00 C ATOM 592 CG ASP A 38 49.399 33.791 4.415 1.00 0.00 C ATOM 593 OD1 ASP A 38 49.415 34.529 3.406 1.00 0.00 O ATOM 594 OD2 ASP A 38 48.862 34.058 5.512 1.00 0.00 O ATOM 0 H ASP A 38 49.569 30.001 3.051 1.00 0.00 H new ATOM 0 HA ASP A 38 50.141 32.764 2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 38 49.516 31.693 4.836 1.00 0.00 H new ATOM 0 HB3 ASP A 38 51.069 32.504 4.797 1.00 0.00 H new ATOM 599 N CYS A 39 51.910 30.313 2.075 1.00 0.00 N ATOM 600 CA CYS A 39 53.222 29.716 1.891 1.00 0.00 C ATOM 601 C CYS A 39 54.054 30.646 1.005 1.00 0.00 C ATOM 602 O CYS A 39 53.576 31.118 -0.027 1.00 0.00 O ATOM 603 CB CYS A 39 53.124 28.306 1.305 1.00 0.00 C ATOM 604 SG CYS A 39 54.747 27.467 1.419 1.00 0.00 S ATOM 0 H CYS A 39 51.143 29.798 1.643 1.00 0.00 H new ATOM 0 HA CYS A 39 53.712 29.604 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 39 52.370 27.731 1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 39 52.804 28.357 0.264 1.00 0.00 H new ATOM 0 HG CYS A 39 54.741 26.406 0.668 1.00 0.00 H new ATOM 609 N PRO A 40 55.316 30.886 1.450 1.00 0.00 N ATOM 610 CA PRO A 40 56.218 31.752 0.709 1.00 0.00 C ATOM 611 C PRO A 40 56.756 31.044 -0.536 1.00 0.00 C ATOM 612 O PRO A 40 57.559 31.610 -1.277 1.00 0.00 O ATOM 613 CB PRO A 40 57.310 32.122 1.700 1.00 0.00 C ATOM 614 CG PRO A 40 57.234 31.087 2.810 1.00 0.00 C ATOM 615 CD PRO A 40 55.915 30.345 2.667 1.00 0.00 C ATOM 0 HA PRO A 40 55.725 32.646 0.327 1.00 0.00 H new ATOM 0 HB2 PRO A 40 58.290 32.112 1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 40 57.157 33.127 2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 40 58.072 30.393 2.742 1.00 0.00 H new ATOM 0 HG3 PRO A 40 57.297 31.569 3.786 1.00 0.00 H new ATOM 0 HD2 PRO A 40 56.072 29.269 2.587 1.00 0.00 H new ATOM 0 HD3 PRO A 40 55.272 30.509 3.532 1.00 0.00 H new ATOM 623 N LYS A 41 56.292 29.818 -0.729 1.00 0.00 N ATOM 624 CA LYS A 41 56.716 29.028 -1.872 1.00 0.00 C ATOM 625 C LYS A 41 55.705 29.198 -3.007 1.00 0.00 C ATOM 626 O LYS A 41 56.040 29.009 -4.176 1.00 0.00 O ATOM 627 CB LYS A 41 56.941 27.572 -1.462 1.00 0.00 C ATOM 628 CG LYS A 41 58.278 27.407 -0.736 1.00 0.00 C ATOM 629 CD LYS A 41 58.110 26.578 0.539 1.00 0.00 C ATOM 630 CE LYS A 41 58.810 25.224 0.409 1.00 0.00 C ATOM 631 NZ LYS A 41 59.718 24.998 1.556 1.00 0.00 N ATOM 0 H LYS A 41 55.626 29.352 -0.112 1.00 0.00 H new ATOM 0 HA LYS A 41 57.677 29.382 -2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 41 56.128 27.243 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 41 56.922 26.934 -2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 41 58.997 26.923 -1.397 1.00 0.00 H new ATOM 0 HG3 LYS A 41 58.684 28.387 -0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 41 58.521 27.124 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 41 57.050 26.425 0.741 1.00 0.00 H new ATOM 0 HE2 LYS A 41 58.068 24.427 0.363 1.00 0.00 H new ATOM 0 HE3 LYS A 41 59.375 25.188 -0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 59.759 23.981 1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 60.671 25.340 1.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 59.363 25.514 2.387 1.00 0.00 H new ATOM 667 N PRO A 43 54.272 29.644 -5.881 1.00 0.00 N ATOM 668 CA PRO A 43 54.816 30.179 -7.118 1.00 0.00 C ATOM 669 C PRO A 43 53.736 30.905 -7.923 1.00 0.00 C ATOM 670 O PRO A 43 53.506 30.585 -9.088 1.00 0.00 O ATOM 671 CB PRO A 43 55.392 28.976 -7.847 1.00 0.00 C ATOM 672 CG PRO A 43 54.742 27.756 -7.215 1.00 0.00 C ATOM 673 CD PRO A 43 54.079 28.198 -5.921 1.00 0.00 C ATOM 0 HA PRO A 43 55.586 30.931 -6.948 1.00 0.00 H new ATOM 0 HB2 PRO A 43 55.175 29.025 -8.914 1.00 0.00 H new ATOM 0 HB3 PRO A 43 56.476 28.939 -7.743 1.00 0.00 H new ATOM 0 HG2 PRO A 43 54.006 27.322 -7.892 1.00 0.00 H new ATOM 0 HG3 PRO A 43 55.487 26.985 -7.018 1.00 0.00 H new ATOM 0 HD2 PRO A 43 53.020 27.939 -5.910 1.00 0.00 H new ATOM 0 HD3 PRO A 43 54.534 27.714 -5.057 1.00 0.00 H new ATOM 681 N ARG A 44 53.104 31.869 -7.269 1.00 0.00 N ATOM 682 CA ARG A 44 52.054 32.643 -7.909 1.00 0.00 C ATOM 683 C ARG A 44 51.121 31.721 -8.698 1.00 0.00 C ATOM 684 O ARG A 44 51.338 31.482 -9.885 1.00 0.00 O ATOM 685 CB ARG A 44 52.643 33.692 -8.855 1.00 0.00 C ATOM 686 CG ARG A 44 51.544 34.586 -9.434 1.00 0.00 C ATOM 687 CD ARG A 44 52.125 35.599 -10.422 1.00 0.00 C ATOM 688 NE ARG A 44 51.428 35.496 -11.723 1.00 0.00 N ATOM 689 CZ ARG A 44 51.766 34.632 -12.690 1.00 0.00 C ATOM 690 NH1 ARG A 44 52.793 33.791 -12.508 1.00 0.00 N ATOM 691 NH2 ARG A 44 51.076 34.608 -13.838 1.00 0.00 N ATOM 0 H ARG A 44 53.299 32.131 -6.303 1.00 0.00 H new ATOM 0 HA ARG A 44 51.491 33.151 -7.126 1.00 0.00 H new ATOM 0 HB2 ARG A 44 53.369 34.303 -8.319 1.00 0.00 H new ATOM 0 HB3 ARG A 44 53.179 33.197 -9.665 1.00 0.00 H new ATOM 0 HG2 ARG A 44 50.797 33.971 -9.935 1.00 0.00 H new ATOM 0 HG3 ARG A 44 51.035 35.111 -8.626 1.00 0.00 H new ATOM 0 HD2 ARG A 44 52.021 36.608 -10.024 1.00 0.00 H new ATOM 0 HD3 ARG A 44 53.191 35.418 -10.556 1.00 0.00 H new ATOM 0 HE ARG A 44 50.641 36.122 -11.895 1.00 0.00 H new ATOM 0 HH11 ARG A 44 53.318 33.808 -11.633 1.00 0.00 H new ATOM 0 HH12 ARG A 44 53.050 33.133 -13.244 1.00 0.00 H new ATOM 0 HH21 ARG A 44 50.293 35.247 -13.976 1.00 0.00 H new ATOM 0 HH22 ARG A 44 51.333 33.950 -14.574 1.00 0.00 H new ATOM 705 N GLY A 45 50.104 31.230 -8.006 1.00 0.00 N ATOM 706 CA GLY A 45 49.136 30.340 -8.627 1.00 0.00 C ATOM 707 C GLY A 45 48.540 30.972 -9.886 1.00 0.00 C ATOM 708 O GLY A 45 48.937 32.067 -10.284 1.00 0.00 O ATOM 0 H GLY A 45 49.929 31.431 -7.022 1.00 0.00 H new ATOM 0 HA2 GLY A 45 49.616 29.395 -8.882 1.00 0.00 H new ATOM 0 HA3 GLY A 45 48.340 30.111 -7.919 1.00 0.00 H new ATOM 712 N PRO A 46 47.571 30.236 -10.495 1.00 0.00 N ATOM 713 CA PRO A 46 47.161 28.950 -9.958 1.00 0.00 C ATOM 714 C PRO A 46 48.209 27.874 -10.250 1.00 0.00 C ATOM 715 O PRO A 46 48.892 27.929 -11.272 1.00 0.00 O ATOM 716 CB PRO A 46 45.818 28.663 -10.610 1.00 0.00 C ATOM 717 CG PRO A 46 45.745 29.567 -11.830 1.00 0.00 C ATOM 718 CD PRO A 46 46.844 30.609 -11.705 1.00 0.00 C ATOM 0 HA PRO A 46 47.069 28.957 -8.872 1.00 0.00 H new ATOM 0 HB2 PRO A 46 45.739 27.614 -10.896 1.00 0.00 H new ATOM 0 HB3 PRO A 46 44.998 28.869 -9.922 1.00 0.00 H new ATOM 0 HG2 PRO A 46 45.872 28.986 -12.744 1.00 0.00 H new ATOM 0 HG3 PRO A 46 44.769 30.048 -11.891 1.00 0.00 H new ATOM 0 HD2 PRO A 46 47.497 30.602 -12.578 1.00 0.00 H new ATOM 0 HD3 PRO A 46 46.430 31.614 -11.624 1.00 0.00 H new ATOM 726 N ARG A 47 48.304 26.923 -9.334 1.00 0.00 N ATOM 727 CA ARG A 47 49.257 25.836 -9.480 1.00 0.00 C ATOM 728 C ARG A 47 49.106 24.838 -8.330 1.00 0.00 C ATOM 729 O ARG A 47 48.957 25.234 -7.175 1.00 0.00 O ATOM 730 CB ARG A 47 50.694 26.362 -9.503 1.00 0.00 C ATOM 731 CG ARG A 47 51.288 26.272 -10.910 1.00 0.00 C ATOM 732 CD ARG A 47 51.872 24.882 -11.169 1.00 0.00 C ATOM 733 NE ARG A 47 53.251 24.804 -10.636 1.00 0.00 N ATOM 734 CZ ARG A 47 54.191 23.970 -11.103 1.00 0.00 C ATOM 735 NH1 ARG A 47 53.906 23.139 -12.115 1.00 0.00 N ATOM 736 NH2 ARG A 47 55.414 23.969 -10.558 1.00 0.00 N ATOM 0 H ARG A 47 47.737 26.882 -8.487 1.00 0.00 H new ATOM 0 HA ARG A 47 49.048 25.339 -10.427 1.00 0.00 H new ATOM 0 HB2 ARG A 47 50.712 27.397 -9.162 1.00 0.00 H new ATOM 0 HB3 ARG A 47 51.307 25.787 -8.808 1.00 0.00 H new ATOM 0 HG2 ARG A 47 50.517 26.490 -11.649 1.00 0.00 H new ATOM 0 HG3 ARG A 47 52.066 27.026 -11.029 1.00 0.00 H new ATOM 0 HD2 ARG A 47 51.248 24.123 -10.698 1.00 0.00 H new ATOM 0 HD3 ARG A 47 51.875 24.673 -12.239 1.00 0.00 H new ATOM 0 HE ARG A 47 53.502 25.423 -9.865 1.00 0.00 H new ATOM 0 HH11 ARG A 47 52.974 23.141 -12.530 1.00 0.00 H new ATOM 0 HH12 ARG A 47 54.621 22.504 -12.471 1.00 0.00 H new ATOM 0 HH21 ARG A 47 55.630 24.602 -9.788 1.00 0.00 H new ATOM 0 HH22 ARG A 47 56.130 23.335 -10.913 1.00 0.00 H new ATOM 750 N GLY A 48 49.149 23.563 -8.684 1.00 0.00 N ATOM 751 CA GLY A 48 49.018 22.506 -7.697 1.00 0.00 C ATOM 752 C GLY A 48 48.416 21.244 -8.319 1.00 0.00 C ATOM 753 O GLY A 48 47.207 21.028 -8.249 1.00 0.00 O ATOM 0 H GLY A 48 49.273 23.237 -9.643 1.00 0.00 H new ATOM 0 HA2 GLY A 48 49.996 22.276 -7.274 1.00 0.00 H new ATOM 0 HA3 GLY A 48 48.388 22.847 -6.876 1.00 0.00 H new ATOM 757 N PRO A 49 49.311 20.423 -8.932 1.00 0.00 N ATOM 758 CA PRO A 49 48.881 19.188 -9.567 1.00 0.00 C ATOM 759 C PRO A 49 48.560 18.117 -8.522 1.00 0.00 C ATOM 760 O PRO A 49 48.659 18.367 -7.321 1.00 0.00 O ATOM 761 CB PRO A 49 50.027 18.798 -10.485 1.00 0.00 C ATOM 762 CG PRO A 49 51.241 19.567 -9.987 1.00 0.00 C ATOM 763 CD PRO A 49 50.750 20.647 -9.035 1.00 0.00 C ATOM 0 HA PRO A 49 47.957 19.306 -10.134 1.00 0.00 H new ATOM 0 HB2 PRO A 49 50.205 17.723 -10.452 1.00 0.00 H new ATOM 0 HB3 PRO A 49 49.802 19.052 -11.521 1.00 0.00 H new ATOM 0 HG2 PRO A 49 51.935 18.897 -9.479 1.00 0.00 H new ATOM 0 HG3 PRO A 49 51.781 20.012 -10.823 1.00 0.00 H new ATOM 0 HD2 PRO A 49 51.234 20.567 -8.062 1.00 0.00 H new ATOM 0 HD3 PRO A 49 50.969 21.643 -9.419 1.00 0.00 H new ATOM 771 N ARG A 50 48.182 16.948 -9.017 1.00 0.00 N ATOM 772 CA ARG A 50 47.846 15.838 -8.142 1.00 0.00 C ATOM 773 C ARG A 50 48.665 14.601 -8.516 1.00 0.00 C ATOM 774 O ARG A 50 48.298 13.863 -9.430 1.00 0.00 O ATOM 775 CB ARG A 50 46.356 15.502 -8.226 1.00 0.00 C ATOM 776 CG ARG A 50 45.884 14.779 -6.963 1.00 0.00 C ATOM 777 CD ARG A 50 45.111 15.729 -6.046 1.00 0.00 C ATOM 778 NE ARG A 50 44.873 15.084 -4.735 1.00 0.00 N ATOM 779 CZ ARG A 50 45.833 14.840 -3.832 1.00 0.00 C ATOM 780 NH1 ARG A 50 47.101 15.185 -4.093 1.00 0.00 N ATOM 781 NH2 ARG A 50 45.525 14.250 -2.669 1.00 0.00 N ATOM 0 H ARG A 50 48.101 16.745 -10.013 1.00 0.00 H new ATOM 0 HA ARG A 50 48.081 16.137 -7.121 1.00 0.00 H new ATOM 0 HB2 ARG A 50 45.780 16.418 -8.362 1.00 0.00 H new ATOM 0 HB3 ARG A 50 46.170 14.876 -9.099 1.00 0.00 H new ATOM 0 HG2 ARG A 50 45.250 13.936 -7.237 1.00 0.00 H new ATOM 0 HG3 ARG A 50 46.743 14.372 -6.430 1.00 0.00 H new ATOM 0 HD2 ARG A 50 45.673 16.653 -5.909 1.00 0.00 H new ATOM 0 HD3 ARG A 50 44.160 15.999 -6.506 1.00 0.00 H new ATOM 0 HE ARG A 50 43.919 14.808 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 50 47.336 15.633 -4.979 1.00 0.00 H new ATOM 0 HH12 ARG A 50 47.832 14.999 -3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 50 44.560 13.986 -2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 50 46.256 14.064 -1.982 1.00 0.00 H new ATOM 795 N PRO A 51 49.785 14.405 -7.771 1.00 0.00 N ATOM 796 CA PRO A 51 50.658 13.270 -8.015 1.00 0.00 C ATOM 797 C PRO A 51 50.037 11.976 -7.482 1.00 0.00 C ATOM 798 O PRO A 51 49.003 12.009 -6.817 1.00 0.00 O ATOM 799 CB PRO A 51 51.967 13.626 -7.331 1.00 0.00 C ATOM 800 CG PRO A 51 51.633 14.730 -6.341 1.00 0.00 C ATOM 801 CD PRO A 51 50.250 15.258 -6.680 1.00 0.00 C ATOM 0 HA PRO A 51 50.817 13.083 -9.077 1.00 0.00 H new ATOM 0 HB2 PRO A 51 52.390 12.760 -6.822 1.00 0.00 H new ATOM 0 HB3 PRO A 51 52.708 13.963 -8.056 1.00 0.00 H new ATOM 0 HG2 PRO A 51 51.656 14.347 -5.321 1.00 0.00 H new ATOM 0 HG3 PRO A 51 52.371 15.530 -6.398 1.00 0.00 H new ATOM 0 HD2 PRO A 51 49.582 15.201 -5.820 1.00 0.00 H new ATOM 0 HD3 PRO A 51 50.289 16.304 -6.984 1.00 0.00 H new ATOM 809 N GLN A 52 50.694 10.869 -7.796 1.00 0.00 N ATOM 810 CA GLN A 52 50.220 9.568 -7.357 1.00 0.00 C ATOM 811 C GLN A 52 51.391 8.713 -6.869 1.00 0.00 C ATOM 812 O GLN A 52 51.833 7.803 -7.569 1.00 0.00 O ATOM 813 CB GLN A 52 49.451 8.860 -8.474 1.00 0.00 C ATOM 814 CG GLN A 52 48.108 8.333 -7.966 1.00 0.00 C ATOM 815 CD GLN A 52 47.639 7.135 -8.794 1.00 0.00 C ATOM 816 OE1 GLN A 52 48.419 6.292 -9.208 1.00 0.00 O ATOM 817 NE2 GLN A 52 46.328 7.107 -9.012 1.00 0.00 N ATOM 0 H GLN A 52 51.551 10.847 -8.349 1.00 0.00 H new ATOM 0 HA GLN A 52 49.532 9.715 -6.524 1.00 0.00 H new ATOM 0 HB2 GLN A 52 49.285 9.551 -9.301 1.00 0.00 H new ATOM 0 HB3 GLN A 52 50.046 8.034 -8.863 1.00 0.00 H new ATOM 0 HG2 GLN A 52 48.200 8.042 -6.920 1.00 0.00 H new ATOM 0 HG3 GLN A 52 47.361 9.126 -8.012 1.00 0.00 H new ATOM 0 HE21 GLN A 52 45.733 7.845 -8.636 1.00 0.00 H new ATOM 0 HE22 GLN A 52 45.917 6.347 -9.555 1.00 0.00 H new ATOM 826 N THR A 53 51.861 9.036 -5.673 1.00 0.00 N ATOM 827 CA THR A 53 52.972 8.308 -5.084 1.00 0.00 C ATOM 828 C THR A 53 52.516 6.925 -4.618 1.00 0.00 C ATOM 829 O THR A 53 52.190 6.737 -3.447 1.00 0.00 O ATOM 830 CB THR A 53 53.557 9.167 -3.961 1.00 0.00 C ATOM 831 OG1 THR A 53 52.441 9.443 -3.119 1.00 0.00 O ATOM 832 CG2 THR A 53 54.005 10.545 -4.449 1.00 0.00 C ATOM 0 H THR A 53 51.493 9.792 -5.096 1.00 0.00 H new ATOM 0 HA THR A 53 53.759 8.125 -5.816 1.00 0.00 H new ATOM 0 HB THR A 53 54.404 8.649 -3.512 1.00 0.00 H new ATOM 0 HG1 THR A 53 52.023 8.601 -2.843 1.00 0.00 H new ATOM 0 HG21 THR A 53 54.412 11.113 -3.612 1.00 0.00 H new ATOM 0 HG22 THR A 53 54.771 10.428 -5.215 1.00 0.00 H new ATOM 0 HG23 THR A 53 53.151 11.078 -4.868 1.00 0.00 H new ATOM 840 N SER A 54 52.509 5.991 -5.557 1.00 0.00 N ATOM 841 CA SER A 54 52.098 4.630 -5.257 1.00 0.00 C ATOM 842 C SER A 54 52.546 3.689 -6.377 1.00 0.00 C ATOM 843 O SER A 54 52.242 3.920 -7.546 1.00 0.00 O ATOM 844 CB SER A 54 50.583 4.541 -5.064 1.00 0.00 C ATOM 845 OG SER A 54 50.233 4.267 -3.710 1.00 0.00 O ATOM 0 H SER A 54 52.782 6.150 -6.527 1.00 0.00 H new ATOM 0 HA SER A 54 52.574 4.328 -4.324 1.00 0.00 H new ATOM 0 HB2 SER A 54 50.122 5.479 -5.375 1.00 0.00 H new ATOM 0 HB3 SER A 54 50.181 3.759 -5.708 1.00 0.00 H new ATOM 0 HG SER A 54 49.258 4.220 -3.627 1.00 0.00 H new