USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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 Single : A 5 THR OG1 : rot 180:sc= -0.226 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 14 SER OG : rot -85:sc= -1.21 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 25:sc= -0.915! USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -83:sc= 0.145 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0214 K(o=-0.021,f=-0.76) USER MOD Single : A 38 SER OG : rot 96:sc= 0.442 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 26:sc= 0.356 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -28.785 12.945 11.780 1.00 0.00 N ATOM 53 CA THR A 5 -27.298 12.911 11.920 1.00 0.00 C ATOM 54 C THR A 5 -26.769 11.506 11.621 1.00 0.00 C ATOM 55 O THR A 5 -25.673 11.340 11.122 1.00 0.00 O ATOM 56 CB THR A 5 -27.021 13.295 13.378 1.00 0.00 C ATOM 57 OG1 THR A 5 -25.620 13.296 13.606 1.00 0.00 O ATOM 58 CG2 THR A 5 -27.692 12.290 14.318 1.00 0.00 C ATOM 0 HA THR A 5 -26.805 13.589 11.224 1.00 0.00 H new ATOM 0 HB THR A 5 -27.425 14.289 13.572 1.00 0.00 H new ATOM 0 HG1 THR A 5 -25.440 13.543 14.537 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.491 12.569 15.352 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.768 12.292 14.144 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.295 11.293 14.128 1.00 0.00 H new ATOM 66 N THR A 6 -27.539 10.495 11.920 1.00 0.00 N ATOM 67 CA THR A 6 -27.085 9.097 11.652 1.00 0.00 C ATOM 68 C THR A 6 -26.645 8.950 10.192 1.00 0.00 C ATOM 69 O THR A 6 -25.834 8.109 9.860 1.00 0.00 O ATOM 70 CB THR A 6 -28.306 8.221 11.934 1.00 0.00 C ATOM 71 OG1 THR A 6 -29.446 8.780 11.297 1.00 0.00 O ATOM 72 CG2 THR A 6 -28.548 8.148 13.444 1.00 0.00 C ATOM 0 H THR A 6 -28.465 10.576 12.339 1.00 0.00 H new ATOM 0 HA THR A 6 -26.231 8.818 12.269 1.00 0.00 H new ATOM 0 HB THR A 6 -28.129 7.217 11.548 1.00 0.00 H new ATOM 0 HG1 THR A 6 -30.229 8.218 11.476 1.00 0.00 H new ATOM 0 HG21 THR A 6 -29.419 7.523 13.643 1.00 0.00 H new ATOM 0 HG22 THR A 6 -27.673 7.718 13.932 1.00 0.00 H new ATOM 0 HG23 THR A 6 -28.724 9.151 13.833 1.00 0.00 H new ATOM 80 N GLU A 7 -27.179 9.764 9.318 1.00 0.00 N ATOM 81 CA GLU A 7 -26.794 9.671 7.879 1.00 0.00 C ATOM 82 C GLU A 7 -25.381 10.222 7.670 1.00 0.00 C ATOM 83 O GLU A 7 -24.531 9.570 7.095 1.00 0.00 O ATOM 84 CB GLU A 7 -27.820 10.530 7.137 1.00 0.00 C ATOM 85 CG GLU A 7 -27.670 10.318 5.630 1.00 0.00 C ATOM 86 CD GLU A 7 -28.999 10.619 4.936 1.00 0.00 C ATOM 87 OE1 GLU A 7 -29.416 11.766 4.970 1.00 0.00 O ATOM 88 OE2 GLU A 7 -29.578 9.699 4.384 1.00 0.00 O ATOM 0 H GLU A 7 -27.863 10.487 9.539 1.00 0.00 H new ATOM 0 HA GLU A 7 -26.788 8.642 7.520 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -28.829 10.265 7.453 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -27.675 11.582 7.383 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -26.888 10.967 5.237 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -27.365 9.292 5.425 1.00 0.00 H new ATOM 95 N VAL A 8 -25.126 11.418 8.130 1.00 0.00 N ATOM 96 CA VAL A 8 -23.767 12.013 7.957 1.00 0.00 C ATOM 97 C VAL A 8 -22.746 11.283 8.835 1.00 0.00 C ATOM 98 O VAL A 8 -21.566 11.266 8.545 1.00 0.00 O ATOM 99 CB VAL A 8 -23.907 13.476 8.389 1.00 0.00 C ATOM 100 CG1 VAL A 8 -24.917 14.181 7.482 1.00 0.00 C ATOM 101 CG2 VAL A 8 -24.394 13.547 9.840 1.00 0.00 C ATOM 0 H VAL A 8 -25.799 12.009 8.618 1.00 0.00 H new ATOM 0 HA VAL A 8 -23.413 11.928 6.930 1.00 0.00 H new ATOM 0 HB VAL A 8 -22.937 13.966 8.310 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -25.017 15.222 7.789 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -24.570 14.139 6.449 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -25.885 13.685 7.560 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -24.491 14.590 10.141 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -25.362 13.054 9.923 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -23.675 13.048 10.490 1.00 0.00 H new ATOM 111 N ARG A 9 -23.189 10.682 9.907 1.00 0.00 N ATOM 112 CA ARG A 9 -22.241 9.954 10.802 1.00 0.00 C ATOM 113 C ARG A 9 -21.811 8.635 10.155 1.00 0.00 C ATOM 114 O ARG A 9 -20.639 8.313 10.101 1.00 0.00 O ATOM 115 CB ARG A 9 -23.030 9.689 12.090 1.00 0.00 C ATOM 116 CG ARG A 9 -22.275 10.272 13.289 1.00 0.00 C ATOM 117 CD ARG A 9 -23.042 11.474 13.846 1.00 0.00 C ATOM 118 NE ARG A 9 -23.766 10.950 15.038 1.00 0.00 N ATOM 119 CZ ARG A 9 -23.573 11.493 16.209 1.00 0.00 C ATOM 120 NH1 ARG A 9 -22.363 11.776 16.607 1.00 0.00 N ATOM 121 NH2 ARG A 9 -24.592 11.754 16.982 1.00 0.00 N ATOM 0 H ARG A 9 -24.165 10.663 10.202 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.333 10.526 10.992 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.021 10.137 12.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.174 8.617 12.225 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.159 9.513 14.062 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.273 10.576 12.987 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -22.364 12.282 14.120 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -23.736 11.876 13.108 1.00 0.00 H new ATOM 0 HE ARG A 9 -24.412 10.167 14.939 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -21.567 11.573 16.003 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -22.213 12.200 17.522 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -25.538 11.534 16.671 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -24.442 12.178 17.897 1.00 0.00 H new ATOM 135 N GLU A 10 -22.749 7.871 9.663 1.00 0.00 N ATOM 136 CA GLU A 10 -22.395 6.571 9.019 1.00 0.00 C ATOM 137 C GLU A 10 -21.565 6.814 7.756 1.00 0.00 C ATOM 138 O GLU A 10 -20.588 6.136 7.505 1.00 0.00 O ATOM 139 CB GLU A 10 -23.734 5.925 8.663 1.00 0.00 C ATOM 140 CG GLU A 10 -23.520 4.444 8.346 1.00 0.00 C ATOM 141 CD GLU A 10 -23.413 3.653 9.651 1.00 0.00 C ATOM 142 OE1 GLU A 10 -24.416 3.543 10.339 1.00 0.00 O ATOM 143 OE2 GLU A 10 -22.331 3.170 9.942 1.00 0.00 O ATOM 0 H GLU A 10 -23.745 8.090 9.679 1.00 0.00 H new ATOM 0 HA GLU A 10 -21.798 5.937 9.674 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -24.433 6.033 9.492 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -24.177 6.431 7.805 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -24.348 4.066 7.746 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -22.613 4.315 7.755 1.00 0.00 H new ATOM 150 N ARG A 11 -21.947 7.778 6.961 1.00 0.00 N ATOM 151 CA ARG A 11 -21.180 8.066 5.712 1.00 0.00 C ATOM 152 C ARG A 11 -19.741 8.467 6.051 1.00 0.00 C ATOM 153 O ARG A 11 -18.804 8.061 5.394 1.00 0.00 O ATOM 154 CB ARG A 11 -21.919 9.232 5.050 1.00 0.00 C ATOM 155 CG ARG A 11 -21.595 9.261 3.555 1.00 0.00 C ATOM 156 CD ARG A 11 -21.462 10.714 3.088 1.00 0.00 C ATOM 157 NE ARG A 11 -21.195 10.622 1.626 1.00 0.00 N ATOM 158 CZ ARG A 11 -21.866 11.370 0.792 1.00 0.00 C ATOM 159 NH1 ARG A 11 -23.080 11.038 0.450 1.00 0.00 N ATOM 160 NH2 ARG A 11 -21.321 12.450 0.300 1.00 0.00 N ATOM 0 H ARG A 11 -22.756 8.378 7.121 1.00 0.00 H new ATOM 0 HA ARG A 11 -21.121 7.196 5.058 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -22.994 9.126 5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -21.625 10.173 5.515 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -20.669 8.720 3.362 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -22.381 8.758 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -22.372 11.279 3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -20.650 11.223 3.607 1.00 0.00 H new ATOM 0 HE ARG A 11 -20.488 9.975 1.276 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -23.505 10.194 0.834 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -23.604 11.622 -0.201 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -20.371 12.709 0.567 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -21.845 13.034 -0.351 1.00 0.00 H new ATOM 174 N ARG A 12 -19.563 9.261 7.073 1.00 0.00 N ATOM 175 CA ARG A 12 -18.184 9.689 7.454 1.00 0.00 C ATOM 176 C ARG A 12 -17.392 8.497 7.996 1.00 0.00 C ATOM 177 O ARG A 12 -16.186 8.429 7.862 1.00 0.00 O ATOM 178 CB ARG A 12 -18.379 10.744 8.544 1.00 0.00 C ATOM 179 CG ARG A 12 -18.140 12.138 7.957 1.00 0.00 C ATOM 180 CD ARG A 12 -18.626 13.200 8.946 1.00 0.00 C ATOM 181 NE ARG A 12 -17.607 14.283 8.877 1.00 0.00 N ATOM 182 CZ ARG A 12 -17.317 14.976 9.944 1.00 0.00 C ATOM 183 NH1 ARG A 12 -18.224 15.738 10.492 1.00 0.00 N ATOM 184 NH2 ARG A 12 -16.122 14.907 10.462 1.00 0.00 N ATOM 0 H ARG A 12 -20.311 9.631 7.660 1.00 0.00 H new ATOM 0 HA ARG A 12 -17.626 10.082 6.604 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -19.388 10.678 8.952 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -17.689 10.562 9.368 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -17.080 12.279 7.748 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -18.668 12.240 7.009 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -19.615 13.570 8.674 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -18.704 12.794 9.955 1.00 0.00 H new ATOM 0 HE ARG A 12 -17.135 14.483 7.995 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -19.158 15.791 10.086 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -17.999 16.280 11.326 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -15.414 14.311 10.033 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -15.896 15.449 11.296 1.00 0.00 H new ATOM 198 N ARG A 13 -18.061 7.557 8.608 1.00 0.00 N ATOM 199 CA ARG A 13 -17.348 6.366 9.161 1.00 0.00 C ATOM 200 C ARG A 13 -17.027 5.372 8.040 1.00 0.00 C ATOM 201 O ARG A 13 -16.027 4.681 8.078 1.00 0.00 O ATOM 202 CB ARG A 13 -18.324 5.747 10.167 1.00 0.00 C ATOM 203 CG ARG A 13 -17.714 5.791 11.570 1.00 0.00 C ATOM 204 CD ARG A 13 -18.244 7.016 12.320 1.00 0.00 C ATOM 205 NE ARG A 13 -17.276 8.107 12.012 1.00 0.00 N ATOM 206 CZ ARG A 13 -17.419 9.280 12.567 1.00 0.00 C ATOM 207 NH1 ARG A 13 -18.382 10.071 12.182 1.00 0.00 N ATOM 208 NH2 ARG A 13 -16.597 9.661 13.507 1.00 0.00 N ATOM 0 H ARG A 13 -19.071 7.561 8.750 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.400 6.634 9.627 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.269 6.290 10.153 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.545 4.717 9.888 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.964 4.881 12.115 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.627 5.834 11.504 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -19.250 7.276 11.990 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.299 6.829 13.392 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.503 7.937 11.369 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -19.024 9.773 11.447 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.493 10.987 12.616 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.844 9.042 13.807 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.708 10.577 13.941 1.00 0.00 H new ATOM 222 N SER A 14 -17.868 5.296 7.044 1.00 0.00 N ATOM 223 CA SER A 14 -17.619 4.346 5.918 1.00 0.00 C ATOM 224 C SER A 14 -16.287 4.653 5.235 1.00 0.00 C ATOM 225 O SER A 14 -15.650 3.772 4.692 1.00 0.00 O ATOM 226 CB SER A 14 -18.774 4.538 4.938 1.00 0.00 C ATOM 227 OG SER A 14 -19.534 5.683 5.303 1.00 0.00 O ATOM 0 H SER A 14 -18.719 5.852 6.960 1.00 0.00 H new ATOM 0 HA SER A 14 -17.564 3.318 6.276 1.00 0.00 H new ATOM 0 HB2 SER A 14 -18.388 4.655 3.926 1.00 0.00 H new ATOM 0 HB3 SER A 14 -19.411 3.654 4.936 1.00 0.00 H new ATOM 0 HG SER A 14 -20.198 5.433 5.978 1.00 0.00 H new ATOM 233 N TYR A 15 -15.865 5.897 5.246 1.00 0.00 N ATOM 234 CA TYR A 15 -14.570 6.266 4.589 1.00 0.00 C ATOM 235 C TYR A 15 -13.499 5.203 4.880 1.00 0.00 C ATOM 236 O TYR A 15 -12.604 4.976 4.090 1.00 0.00 O ATOM 237 CB TYR A 15 -14.191 7.632 5.188 1.00 0.00 C ATOM 238 CG TYR A 15 -13.342 7.458 6.430 1.00 0.00 C ATOM 239 CD1 TYR A 15 -13.904 6.924 7.596 1.00 0.00 C ATOM 240 CD2 TYR A 15 -11.994 7.835 6.411 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.118 6.767 8.743 1.00 0.00 C ATOM 242 CE2 TYR A 15 -11.207 7.676 7.559 1.00 0.00 C ATOM 243 CZ TYR A 15 -11.769 7.143 8.724 1.00 0.00 C ATOM 244 OH TYR A 15 -10.994 6.987 9.856 1.00 0.00 O ATOM 0 H TYR A 15 -16.363 6.673 5.682 1.00 0.00 H new ATOM 0 HA TYR A 15 -14.654 6.320 3.504 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -13.646 8.220 4.449 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -15.095 8.189 5.435 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -14.944 6.633 7.610 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.561 8.248 5.512 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.552 6.356 9.643 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.166 7.965 7.545 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.082 7.295 9.673 1.00 0.00 H new ATOM 254 N LEU A 16 -13.603 4.541 6.002 1.00 0.00 N ATOM 255 CA LEU A 16 -12.617 3.480 6.341 1.00 0.00 C ATOM 256 C LEU A 16 -13.197 2.542 7.392 1.00 0.00 C ATOM 257 O LEU A 16 -12.507 2.096 8.286 1.00 0.00 O ATOM 258 CB LEU A 16 -11.398 4.214 6.892 1.00 0.00 C ATOM 259 CG LEU A 16 -10.155 3.349 6.684 1.00 0.00 C ATOM 260 CD1 LEU A 16 -8.958 4.242 6.354 1.00 0.00 C ATOM 261 CD2 LEU A 16 -9.862 2.555 7.960 1.00 0.00 C ATOM 0 H LEU A 16 -14.332 4.692 6.699 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.359 2.871 5.475 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.277 5.173 6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.535 4.426 7.952 1.00 0.00 H new ATOM 0 HG LEU A 16 -10.331 2.658 5.859 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.073 3.624 6.206 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.164 4.805 5.443 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.783 4.935 7.177 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.975 1.939 7.810 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.689 3.245 8.786 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.713 1.915 8.194 1.00 0.00 H new ATOM 273 N THR A 17 -14.461 2.228 7.289 1.00 0.00 N ATOM 274 CA THR A 17 -15.068 1.307 8.288 1.00 0.00 C ATOM 275 C THR A 17 -14.265 -0.007 8.364 1.00 0.00 C ATOM 276 O THR A 17 -14.049 -0.528 9.440 1.00 0.00 O ATOM 277 CB THR A 17 -16.505 1.061 7.806 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.297 2.204 8.097 1.00 0.00 O ATOM 279 CG2 THR A 17 -17.100 -0.158 8.518 1.00 0.00 C ATOM 0 H THR A 17 -15.093 2.567 6.563 1.00 0.00 H new ATOM 0 HA THR A 17 -15.060 1.730 9.293 1.00 0.00 H new ATOM 0 HB THR A 17 -16.494 0.876 6.732 1.00 0.00 H new ATOM 0 HG1 THR A 17 -16.721 2.995 8.155 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.119 -0.322 8.168 1.00 0.00 H new ATOM 0 HG22 THR A 17 -16.495 -1.038 8.300 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.110 0.018 9.594 1.00 0.00 H new ATOM 287 N PRO A 18 -13.835 -0.498 7.223 1.00 0.00 N ATOM 288 CA PRO A 18 -13.050 -1.741 7.183 1.00 0.00 C ATOM 289 C PRO A 18 -11.562 -1.403 7.228 1.00 0.00 C ATOM 290 O PRO A 18 -10.953 -1.119 6.214 1.00 0.00 O ATOM 291 CB PRO A 18 -13.429 -2.342 5.835 1.00 0.00 C ATOM 292 CG PRO A 18 -13.864 -1.180 4.980 1.00 0.00 C ATOM 293 CD PRO A 18 -14.029 0.029 5.874 1.00 0.00 C ATOM 0 HA PRO A 18 -13.243 -2.417 8.016 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.583 -2.863 5.387 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.232 -3.071 5.943 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.125 -0.981 4.204 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.802 -1.410 4.475 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.297 0.802 5.639 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.015 0.478 5.759 1.00 0.00 H new ATOM 301 N VAL A 19 -10.976 -1.414 8.390 1.00 0.00 N ATOM 302 CA VAL A 19 -9.529 -1.074 8.489 1.00 0.00 C ATOM 303 C VAL A 19 -8.666 -2.196 7.916 1.00 0.00 C ATOM 304 O VAL A 19 -7.471 -2.053 7.752 1.00 0.00 O ATOM 305 CB VAL A 19 -9.257 -0.891 9.982 1.00 0.00 C ATOM 306 CG1 VAL A 19 -7.797 -0.483 10.191 1.00 0.00 C ATOM 307 CG2 VAL A 19 -10.173 0.199 10.542 1.00 0.00 C ATOM 0 H VAL A 19 -11.433 -1.642 9.273 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.286 -0.177 7.920 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.451 -1.830 10.500 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.604 -0.353 11.256 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.142 -1.260 9.796 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.603 0.455 9.670 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.977 0.327 11.607 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.982 1.138 10.022 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.214 -0.090 10.397 1.00 0.00 H new ATOM 317 N ARG A 20 -9.269 -3.305 7.608 1.00 0.00 N ATOM 318 CA ARG A 20 -8.506 -4.455 7.033 1.00 0.00 C ATOM 319 C ARG A 20 -7.593 -3.979 5.896 1.00 0.00 C ATOM 320 O ARG A 20 -6.547 -4.547 5.650 1.00 0.00 O ATOM 321 CB ARG A 20 -9.576 -5.410 6.493 1.00 0.00 C ATOM 322 CG ARG A 20 -10.590 -4.624 5.654 1.00 0.00 C ATOM 323 CD ARG A 20 -11.324 -5.580 4.708 1.00 0.00 C ATOM 324 NE ARG A 20 -11.367 -4.869 3.399 1.00 0.00 N ATOM 325 CZ ARG A 20 -11.657 -5.527 2.311 1.00 0.00 C ATOM 326 NH1 ARG A 20 -11.093 -6.680 2.073 1.00 0.00 N ATOM 327 NH2 ARG A 20 -12.512 -5.032 1.458 1.00 0.00 N ATOM 0 H ARG A 20 -10.268 -3.471 7.729 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.865 -4.932 7.774 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.111 -6.187 5.886 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.082 -5.910 7.319 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.304 -4.121 6.306 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.081 -3.849 5.081 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.799 -6.532 4.623 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.328 -5.801 5.071 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.170 -3.869 3.354 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.424 -7.068 2.739 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.321 -7.193 1.222 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.953 -4.131 1.643 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.739 -5.546 0.607 1.00 0.00 H new ATOM 341 N ASP A 21 -7.980 -2.937 5.207 1.00 0.00 N ATOM 342 CA ASP A 21 -7.132 -2.420 4.094 1.00 0.00 C ATOM 343 C ASP A 21 -5.952 -1.645 4.664 1.00 0.00 C ATOM 344 O ASP A 21 -4.869 -1.629 4.112 1.00 0.00 O ATOM 345 CB ASP A 21 -8.045 -1.502 3.281 1.00 0.00 C ATOM 346 CG ASP A 21 -7.737 -1.666 1.791 1.00 0.00 C ATOM 347 OD1 ASP A 21 -7.548 -2.793 1.365 1.00 0.00 O ATOM 348 OD2 ASP A 21 -7.697 -0.660 1.101 1.00 0.00 O ATOM 0 H ASP A 21 -8.846 -2.423 5.367 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.723 -3.220 3.477 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.090 -1.745 3.476 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.897 -0.465 3.582 1.00 0.00 H new ATOM 353 N GLU A 22 -6.167 -1.010 5.771 1.00 0.00 N ATOM 354 CA GLU A 22 -5.084 -0.227 6.416 1.00 0.00 C ATOM 355 C GLU A 22 -4.019 -1.175 6.969 1.00 0.00 C ATOM 356 O GLU A 22 -2.853 -0.842 7.041 1.00 0.00 O ATOM 357 CB GLU A 22 -5.766 0.538 7.552 1.00 0.00 C ATOM 358 CG GLU A 22 -5.049 1.872 7.772 1.00 0.00 C ATOM 359 CD GLU A 22 -5.124 2.255 9.251 1.00 0.00 C ATOM 360 OE1 GLU A 22 -4.536 1.552 10.055 1.00 0.00 O ATOM 361 OE2 GLU A 22 -5.769 3.245 9.554 1.00 0.00 O ATOM 0 H GLU A 22 -7.059 -0.998 6.266 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.585 0.447 5.719 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.814 0.712 7.309 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.745 -0.054 8.467 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.008 1.793 7.458 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.508 2.649 7.161 1.00 0.00 H new ATOM 368 N GLU A 23 -4.416 -2.358 7.357 1.00 0.00 N ATOM 369 CA GLU A 23 -3.431 -3.336 7.904 1.00 0.00 C ATOM 370 C GLU A 23 -2.622 -3.961 6.764 1.00 0.00 C ATOM 371 O GLU A 23 -1.411 -4.053 6.829 1.00 0.00 O ATOM 372 CB GLU A 23 -4.274 -4.399 8.609 1.00 0.00 C ATOM 373 CG GLU A 23 -4.402 -4.048 10.093 1.00 0.00 C ATOM 374 CD GLU A 23 -4.747 -5.308 10.888 1.00 0.00 C ATOM 375 OE1 GLU A 23 -3.826 -5.991 11.305 1.00 0.00 O ATOM 376 OE2 GLU A 23 -5.925 -5.567 11.068 1.00 0.00 O ATOM 0 H GLU A 23 -5.380 -2.689 7.319 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.718 -2.868 8.583 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.262 -4.457 8.152 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.812 -5.379 8.495 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.469 -3.619 10.458 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.176 -3.293 10.234 1.00 0.00 H new ATOM 383 N SER A 24 -3.281 -4.388 5.721 1.00 0.00 N ATOM 384 CA SER A 24 -2.551 -5.004 4.574 1.00 0.00 C ATOM 385 C SER A 24 -1.686 -3.951 3.876 1.00 0.00 C ATOM 386 O SER A 24 -0.543 -4.194 3.543 1.00 0.00 O ATOM 387 CB SER A 24 -3.642 -5.513 3.633 1.00 0.00 C ATOM 388 OG SER A 24 -3.048 -6.297 2.607 1.00 0.00 O ATOM 0 H SER A 24 -4.294 -4.337 5.613 1.00 0.00 H new ATOM 0 HA SER A 24 -1.884 -5.806 4.891 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.368 -6.108 4.187 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.184 -4.673 3.198 1.00 0.00 H new ATOM 0 HG SER A 24 -3.745 -6.627 2.002 1.00 0.00 H new ATOM 394 N GLU A 25 -2.226 -2.782 3.653 1.00 0.00 N ATOM 395 CA GLU A 25 -1.436 -1.710 2.978 1.00 0.00 C ATOM 396 C GLU A 25 -0.267 -1.281 3.867 1.00 0.00 C ATOM 397 O GLU A 25 0.845 -1.110 3.407 1.00 0.00 O ATOM 398 CB GLU A 25 -2.419 -0.553 2.786 1.00 0.00 C ATOM 399 CG GLU A 25 -1.739 0.568 1.997 1.00 0.00 C ATOM 400 CD GLU A 25 -2.023 0.386 0.505 1.00 0.00 C ATOM 401 OE1 GLU A 25 -1.929 -0.736 0.036 1.00 0.00 O ATOM 402 OE2 GLU A 25 -2.331 1.372 -0.144 1.00 0.00 O ATOM 0 H GLU A 25 -3.179 -2.523 3.909 1.00 0.00 H new ATOM 0 HA GLU A 25 -1.011 -2.042 2.031 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.306 -0.899 2.255 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.752 -0.180 3.755 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.106 1.538 2.332 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.664 0.554 2.178 1.00 0.00 H new ATOM 409 N SER A 26 -0.511 -1.107 5.139 1.00 0.00 N ATOM 410 CA SER A 26 0.586 -0.691 6.061 1.00 0.00 C ATOM 411 C SER A 26 1.629 -1.807 6.174 1.00 0.00 C ATOM 412 O SER A 26 2.805 -1.554 6.349 1.00 0.00 O ATOM 413 CB SER A 26 -0.093 -0.452 7.409 1.00 0.00 C ATOM 414 OG SER A 26 -0.627 -1.679 7.889 1.00 0.00 O ATOM 0 H SER A 26 -1.422 -1.235 5.579 1.00 0.00 H new ATOM 0 HA SER A 26 1.107 0.199 5.708 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.624 -0.049 8.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.887 0.287 7.303 1.00 0.00 H new ATOM 0 HG SER A 26 -1.506 -1.834 7.484 1.00 0.00 H new ATOM 420 N GLN A 27 1.204 -3.039 6.074 1.00 0.00 N ATOM 421 CA GLN A 27 2.169 -4.173 6.174 1.00 0.00 C ATOM 422 C GLN A 27 3.163 -4.120 5.011 1.00 0.00 C ATOM 423 O GLN A 27 4.355 -4.277 5.193 1.00 0.00 O ATOM 424 CB GLN A 27 1.312 -5.436 6.090 1.00 0.00 C ATOM 425 CG GLN A 27 2.191 -6.667 6.320 1.00 0.00 C ATOM 426 CD GLN A 27 1.527 -7.893 5.692 1.00 0.00 C ATOM 427 OE1 GLN A 27 1.344 -7.952 4.492 1.00 0.00 O ATOM 428 NE2 GLN A 27 1.155 -8.883 6.457 1.00 0.00 N ATOM 0 H GLN A 27 0.231 -3.309 5.928 1.00 0.00 H new ATOM 0 HA GLN A 27 2.752 -4.140 7.095 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.518 -5.399 6.835 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.831 -5.497 5.114 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.177 -6.510 5.882 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.338 -6.827 7.388 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.308 -8.835 7.464 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.711 -9.705 6.048 1.00 0.00 H new ATOM 437 N ARG A 28 2.681 -3.897 3.817 1.00 0.00 N ATOM 438 CA ARG A 28 3.597 -3.832 2.640 1.00 0.00 C ATOM 439 C ARG A 28 4.417 -2.540 2.685 1.00 0.00 C ATOM 440 O ARG A 28 5.600 -2.535 2.403 1.00 0.00 O ATOM 441 CB ARG A 28 2.678 -3.841 1.418 1.00 0.00 C ATOM 442 CG ARG A 28 3.466 -4.294 0.189 1.00 0.00 C ATOM 443 CD ARG A 28 3.392 -5.818 0.066 1.00 0.00 C ATOM 444 NE ARG A 28 2.010 -6.098 -0.413 1.00 0.00 N ATOM 445 CZ ARG A 28 1.784 -7.122 -1.190 1.00 0.00 C ATOM 446 NH1 ARG A 28 1.518 -8.289 -0.671 1.00 0.00 N ATOM 447 NH2 ARG A 28 1.825 -6.978 -2.487 1.00 0.00 N ATOM 0 H ARG A 28 1.693 -3.757 3.606 1.00 0.00 H new ATOM 0 HA ARG A 28 4.305 -4.660 2.621 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.835 -4.510 1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.266 -2.845 1.252 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.061 -3.826 -0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.505 -3.976 0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.137 -6.194 -0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.583 -6.301 1.024 1.00 0.00 H new ATOM 0 HE ARG A 28 1.240 -5.490 -0.134 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.487 -8.401 0.342 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.341 -9.089 -1.279 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.034 -6.066 -2.892 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.648 -7.778 -3.095 1.00 0.00 H new ATOM 461 N LYS A 29 3.797 -1.446 3.038 1.00 0.00 N ATOM 462 CA LYS A 29 4.539 -0.152 3.103 1.00 0.00 C ATOM 463 C LYS A 29 5.523 -0.168 4.274 1.00 0.00 C ATOM 464 O LYS A 29 6.678 0.188 4.132 1.00 0.00 O ATOM 465 CB LYS A 29 3.464 0.913 3.319 1.00 0.00 C ATOM 466 CG LYS A 29 3.859 2.196 2.585 1.00 0.00 C ATOM 467 CD LYS A 29 4.847 2.990 3.442 1.00 0.00 C ATOM 468 CE LYS A 29 4.754 4.475 3.086 1.00 0.00 C ATOM 469 NZ LYS A 29 5.457 5.180 4.193 1.00 0.00 N ATOM 0 H LYS A 29 2.809 -1.392 3.284 1.00 0.00 H new ATOM 0 HA LYS A 29 5.121 0.037 2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.503 0.553 2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.345 1.113 4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.309 1.953 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.974 2.798 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.626 2.844 4.499 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.862 2.628 3.275 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.225 4.681 2.125 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.716 4.798 3.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.436 6.205 4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.983 4.971 5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.445 4.857 4.238 1.00 0.00 H new ATOM 483 N ALA A 30 5.076 -0.579 5.431 1.00 0.00 N ATOM 484 CA ALA A 30 5.985 -0.619 6.614 1.00 0.00 C ATOM 485 C ALA A 30 7.115 -1.625 6.377 1.00 0.00 C ATOM 486 O ALA A 30 8.272 -1.341 6.621 1.00 0.00 O ATOM 487 CB ALA A 30 5.103 -1.069 7.780 1.00 0.00 C ATOM 0 H ALA A 30 4.120 -0.889 5.608 1.00 0.00 H new ATOM 0 HA ALA A 30 6.453 0.346 6.807 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.702 -1.123 8.689 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.293 -0.353 7.921 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.685 -2.052 7.562 1.00 0.00 H new ATOM 493 N ARG A 31 6.787 -2.797 5.901 1.00 0.00 N ATOM 494 CA ARG A 31 7.842 -3.822 5.647 1.00 0.00 C ATOM 495 C ARG A 31 8.789 -3.339 4.545 1.00 0.00 C ATOM 496 O ARG A 31 9.951 -3.696 4.512 1.00 0.00 O ATOM 497 CB ARG A 31 7.085 -5.071 5.193 1.00 0.00 C ATOM 498 CG ARG A 31 8.041 -6.266 5.165 1.00 0.00 C ATOM 499 CD ARG A 31 7.290 -7.533 5.584 1.00 0.00 C ATOM 500 NE ARG A 31 7.623 -7.719 7.023 1.00 0.00 N ATOM 501 CZ ARG A 31 8.495 -8.622 7.380 1.00 0.00 C ATOM 502 NH1 ARG A 31 8.322 -9.868 7.036 1.00 0.00 N ATOM 503 NH2 ARG A 31 9.542 -8.277 8.079 1.00 0.00 N ATOM 0 H ARG A 31 5.836 -3.089 5.677 1.00 0.00 H new ATOM 0 HA ARG A 31 8.451 -4.016 6.530 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.255 -5.272 5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.658 -4.910 4.203 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.455 -6.390 4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.880 -6.089 5.837 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.216 -7.421 5.439 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.604 -8.392 4.992 1.00 0.00 H new ATOM 0 HE ARG A 31 7.169 -7.141 7.730 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.505 -10.137 6.488 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.004 -10.574 7.315 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.678 -7.302 8.346 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.224 -8.982 8.358 1.00 0.00 H new ATOM 517 N SER A 32 8.302 -2.526 3.645 1.00 0.00 N ATOM 518 CA SER A 32 9.173 -2.017 2.545 1.00 0.00 C ATOM 519 C SER A 32 10.152 -0.974 3.090 1.00 0.00 C ATOM 520 O SER A 32 11.278 -0.873 2.646 1.00 0.00 O ATOM 521 CB SER A 32 8.214 -1.379 1.541 1.00 0.00 C ATOM 522 OG SER A 32 8.952 -0.564 0.641 1.00 0.00 O ATOM 0 H SER A 32 7.338 -2.192 3.624 1.00 0.00 H new ATOM 0 HA SER A 32 9.769 -2.808 2.090 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.676 -2.152 0.992 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.467 -0.781 2.063 1.00 0.00 H new ATOM 0 HG SER A 32 8.340 -0.154 -0.006 1.00 0.00 H new ATOM 528 N ARG A 33 9.729 -0.198 4.053 1.00 0.00 N ATOM 529 CA ARG A 33 10.634 0.840 4.631 1.00 0.00 C ATOM 530 C ARG A 33 11.698 0.177 5.510 1.00 0.00 C ATOM 531 O ARG A 33 12.838 0.599 5.544 1.00 0.00 O ATOM 532 CB ARG A 33 9.725 1.741 5.474 1.00 0.00 C ATOM 533 CG ARG A 33 9.615 3.120 4.819 1.00 0.00 C ATOM 534 CD ARG A 33 10.583 4.090 5.500 1.00 0.00 C ATOM 535 NE ARG A 33 10.375 5.391 4.806 1.00 0.00 N ATOM 536 CZ ARG A 33 9.607 6.300 5.342 1.00 0.00 C ATOM 537 NH1 ARG A 33 9.701 6.566 6.616 1.00 0.00 N ATOM 538 NH2 ARG A 33 8.744 6.942 4.603 1.00 0.00 N ATOM 0 H ARG A 33 8.796 -0.238 4.464 1.00 0.00 H new ATOM 0 HA ARG A 33 11.161 1.404 3.861 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.736 1.292 5.567 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.127 1.838 6.483 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.844 3.048 3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.594 3.492 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.373 4.173 6.566 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.615 3.751 5.403 1.00 0.00 H new ATOM 0 HE ARG A 33 10.832 5.572 3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.375 6.063 7.194 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.101 7.277 7.034 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.670 6.733 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.143 7.653 5.021 1.00 0.00 H new ATOM 552 N GLN A 34 11.334 -0.858 6.218 1.00 0.00 N ATOM 553 CA GLN A 34 12.325 -1.552 7.094 1.00 0.00 C ATOM 554 C GLN A 34 13.303 -2.364 6.242 1.00 0.00 C ATOM 555 O GLN A 34 14.480 -2.441 6.536 1.00 0.00 O ATOM 556 CB GLN A 34 11.490 -2.477 7.983 1.00 0.00 C ATOM 557 CG GLN A 34 12.066 -2.479 9.400 1.00 0.00 C ATOM 558 CD GLN A 34 11.244 -3.420 10.283 1.00 0.00 C ATOM 559 OE1 GLN A 34 10.400 -2.981 11.038 1.00 0.00 O ATOM 560 NE2 GLN A 34 11.458 -4.706 10.221 1.00 0.00 N ATOM 0 H GLN A 34 10.394 -1.254 6.229 1.00 0.00 H new ATOM 0 HA GLN A 34 12.920 -0.852 7.681 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.453 -2.143 8.001 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.492 -3.488 7.577 1.00 0.00 H new ATOM 0 HG2 GLN A 34 13.108 -2.799 9.380 1.00 0.00 H new ATOM 0 HG3 GLN A 34 12.050 -1.470 9.812 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.167 -5.075 9.587 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.916 -5.342 10.806 1.00 0.00 H new ATOM 569 N ALA A 35 12.824 -2.970 5.188 1.00 0.00 N ATOM 570 CA ALA A 35 13.725 -3.778 4.315 1.00 0.00 C ATOM 571 C ALA A 35 14.737 -2.867 3.613 1.00 0.00 C ATOM 572 O ALA A 35 15.892 -3.213 3.456 1.00 0.00 O ATOM 573 CB ALA A 35 12.800 -4.440 3.293 1.00 0.00 C ATOM 0 H ALA A 35 11.848 -2.940 4.894 1.00 0.00 H new ATOM 0 HA ALA A 35 14.298 -4.513 4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.390 -5.054 2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.075 -5.067 3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.275 -3.671 2.726 1.00 0.00 H new ATOM 579 N ARG A 36 14.311 -1.708 3.191 1.00 0.00 N ATOM 580 CA ARG A 36 15.246 -0.773 2.499 1.00 0.00 C ATOM 581 C ARG A 36 16.334 -0.300 3.468 1.00 0.00 C ATOM 582 O ARG A 36 17.511 -0.354 3.169 1.00 0.00 O ATOM 583 CB ARG A 36 14.378 0.404 2.053 1.00 0.00 C ATOM 584 CG ARG A 36 13.953 0.203 0.597 1.00 0.00 C ATOM 585 CD ARG A 36 13.699 1.564 -0.054 1.00 0.00 C ATOM 586 NE ARG A 36 13.060 1.251 -1.363 1.00 0.00 N ATOM 587 CZ ARG A 36 12.236 2.104 -1.907 1.00 0.00 C ATOM 588 NH1 ARG A 36 12.696 3.071 -2.653 1.00 0.00 N ATOM 589 NH2 ARG A 36 10.952 1.990 -1.705 1.00 0.00 N ATOM 0 H ARG A 36 13.355 -1.367 3.295 1.00 0.00 H new ATOM 0 HA ARG A 36 15.752 -1.246 1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 36 13.498 0.483 2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.932 1.337 2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 36 14.729 -0.334 0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 36 13.051 -0.408 0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 36 13.049 2.183 0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 36 14.629 2.116 -0.191 1.00 0.00 H new ATOM 0 HE ARG A 36 13.267 0.370 -1.834 1.00 0.00 H new ATOM 0 HH11 ARG A 36 13.700 3.160 -2.811 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.052 3.738 -3.078 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.593 1.234 -1.122 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.308 2.657 -2.130 1.00 0.00 H new ATOM 603 N GLN A 37 15.946 0.163 4.627 1.00 0.00 N ATOM 604 CA GLN A 37 16.957 0.640 5.617 1.00 0.00 C ATOM 605 C GLN A 37 17.806 -0.534 6.111 1.00 0.00 C ATOM 606 O GLN A 37 18.995 -0.404 6.329 1.00 0.00 O ATOM 607 CB GLN A 37 16.139 1.233 6.766 1.00 0.00 C ATOM 608 CG GLN A 37 16.802 2.523 7.253 1.00 0.00 C ATOM 609 CD GLN A 37 16.539 2.700 8.750 1.00 0.00 C ATOM 610 OE1 GLN A 37 15.567 2.192 9.272 1.00 0.00 O ATOM 611 NE2 GLN A 37 17.372 3.404 9.468 1.00 0.00 N ATOM 0 H GLN A 37 14.975 0.232 4.931 1.00 0.00 H new ATOM 0 HA GLN A 37 17.643 1.370 5.188 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.121 1.438 6.434 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.069 0.516 7.584 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.875 2.487 7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 37 16.409 3.377 6.701 1.00 0.00 H new ATOM 0 HE21 GLN A 37 18.188 3.831 9.030 1.00 0.00 H new ATOM 0 HE22 GLN A 37 17.206 3.527 10.467 1.00 0.00 H new ATOM 620 N SER A 38 17.204 -1.680 6.290 1.00 0.00 N ATOM 621 CA SER A 38 17.974 -2.865 6.770 1.00 0.00 C ATOM 622 C SER A 38 18.994 -3.295 5.712 1.00 0.00 C ATOM 623 O SER A 38 20.156 -3.500 6.003 1.00 0.00 O ATOM 624 CB SER A 38 16.930 -3.960 6.985 1.00 0.00 C ATOM 625 OG SER A 38 16.294 -3.762 8.240 1.00 0.00 O ATOM 0 H SER A 38 16.211 -1.847 6.124 1.00 0.00 H new ATOM 0 HA SER A 38 18.532 -2.652 7.682 1.00 0.00 H new ATOM 0 HB2 SER A 38 16.192 -3.938 6.183 1.00 0.00 H new ATOM 0 HB3 SER A 38 17.404 -4.941 6.955 1.00 0.00 H new ATOM 0 HG SER A 38 15.460 -3.265 8.109 1.00 0.00 H new ATOM 631 N ARG A 39 18.566 -3.435 4.485 1.00 0.00 N ATOM 632 CA ARG A 39 19.510 -3.852 3.407 1.00 0.00 C ATOM 633 C ARG A 39 20.578 -2.776 3.195 1.00 0.00 C ATOM 634 O ARG A 39 21.717 -3.071 2.888 1.00 0.00 O ATOM 635 CB ARG A 39 18.644 -4.003 2.154 1.00 0.00 C ATOM 636 CG ARG A 39 19.492 -4.565 1.012 1.00 0.00 C ATOM 637 CD ARG A 39 18.635 -5.492 0.147 1.00 0.00 C ATOM 638 NE ARG A 39 19.564 -6.021 -0.888 1.00 0.00 N ATOM 639 CZ ARG A 39 20.077 -7.215 -0.756 1.00 0.00 C ATOM 640 NH1 ARG A 39 19.380 -8.265 -1.094 1.00 0.00 N ATOM 641 NH2 ARG A 39 21.286 -7.357 -0.287 1.00 0.00 N ATOM 0 H ARG A 39 17.604 -3.279 4.183 1.00 0.00 H new ATOM 0 HA ARG A 39 20.034 -4.776 3.652 1.00 0.00 H new ATOM 0 HB2 ARG A 39 17.804 -4.667 2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 39 18.226 -3.037 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 39 19.891 -3.751 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 39 20.346 -5.111 1.414 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.204 -6.299 0.740 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.804 -4.952 -0.307 1.00 0.00 H new ATOM 0 HE ARG A 39 19.800 -5.451 -1.700 1.00 0.00 H new ATOM 0 HH11 ARG A 39 18.435 -8.153 -1.461 1.00 0.00 H new ATOM 0 HH12 ARG A 39 19.780 -9.198 -0.991 1.00 0.00 H new ATOM 0 HH21 ARG A 39 21.831 -6.536 -0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 39 21.687 -8.289 -0.184 1.00 0.00 H new ATOM 655 N ARG A 40 20.219 -1.530 3.358 1.00 0.00 N ATOM 656 CA ARG A 40 21.214 -0.434 3.169 1.00 0.00 C ATOM 657 C ARG A 40 22.254 -0.466 4.292 1.00 0.00 C ATOM 658 O ARG A 40 23.405 -0.132 4.094 1.00 0.00 O ATOM 659 CB ARG A 40 20.398 0.859 3.229 1.00 0.00 C ATOM 660 CG ARG A 40 19.953 1.253 1.816 1.00 0.00 C ATOM 661 CD ARG A 40 20.581 2.597 1.434 1.00 0.00 C ATOM 662 NE ARG A 40 19.872 3.603 2.272 1.00 0.00 N ATOM 663 CZ ARG A 40 19.812 4.847 1.885 1.00 0.00 C ATOM 664 NH1 ARG A 40 18.863 5.234 1.075 1.00 0.00 N ATOM 665 NH2 ARG A 40 20.699 5.706 2.307 1.00 0.00 N ATOM 0 H ARG A 40 19.280 -1.224 3.614 1.00 0.00 H new ATOM 0 HA ARG A 40 21.758 -0.528 2.229 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.527 0.722 3.870 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.995 1.658 3.669 1.00 0.00 H new ATOM 0 HG2 ARG A 40 20.252 0.485 1.103 1.00 0.00 H new ATOM 0 HG3 ARG A 40 18.866 1.323 1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 40 21.653 2.603 1.632 1.00 0.00 H new ATOM 0 HD3 ARG A 40 20.452 2.806 0.372 1.00 0.00 H new ATOM 0 HE ARG A 40 19.434 3.319 3.148 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.169 4.563 0.745 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.816 6.207 0.772 1.00 0.00 H new ATOM 0 HH21 ARG A 40 21.440 5.405 2.940 1.00 0.00 H new ATOM 0 HH22 ARG A 40 20.651 6.679 2.004 1.00 0.00 H new ATOM 679 N SER A 41 21.855 -0.867 5.469 1.00 0.00 N ATOM 680 CA SER A 41 22.819 -0.926 6.608 1.00 0.00 C ATOM 681 C SER A 41 23.820 -2.060 6.389 1.00 0.00 C ATOM 682 O SER A 41 25.015 -1.845 6.333 1.00 0.00 O ATOM 683 CB SER A 41 21.959 -1.203 7.838 1.00 0.00 C ATOM 684 OG SER A 41 22.348 -0.333 8.892 1.00 0.00 O ATOM 0 H SER A 41 20.903 -1.157 5.692 1.00 0.00 H new ATOM 0 HA SER A 41 23.395 -0.007 6.712 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.906 -1.055 7.600 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.073 -2.242 8.148 1.00 0.00 H new ATOM 0 HG SER A 41 21.795 -0.509 9.682 1.00 0.00 H new ATOM 791 N ASP A 49 26.795 -11.737 -1.325 1.00 0.00 N ATOM 792 CA ASP A 49 26.571 -11.638 -2.799 1.00 0.00 C ATOM 793 C ASP A 49 26.947 -12.957 -3.482 1.00 0.00 C ATOM 794 O ASP A 49 26.384 -13.323 -4.495 1.00 0.00 O ATOM 795 CB ASP A 49 27.493 -10.511 -3.268 1.00 0.00 C ATOM 796 CG ASP A 49 26.712 -9.196 -3.304 1.00 0.00 C ATOM 797 OD1 ASP A 49 25.769 -9.110 -4.074 1.00 0.00 O ATOM 798 OD2 ASP A 49 27.070 -8.296 -2.562 1.00 0.00 O ATOM 0 HA ASP A 49 25.528 -11.439 -3.044 1.00 0.00 H new ATOM 0 HB2 ASP A 49 28.347 -10.421 -2.596 1.00 0.00 H new ATOM 0 HB3 ASP A 49 27.889 -10.739 -4.258 1.00 0.00 H new ATOM 803 N LEU A 50 27.894 -13.671 -2.935 1.00 0.00 N ATOM 804 CA LEU A 50 28.310 -14.967 -3.552 1.00 0.00 C ATOM 805 C LEU A 50 27.099 -15.893 -3.711 1.00 0.00 C ATOM 806 O LEU A 50 26.988 -16.621 -4.678 1.00 0.00 O ATOM 807 CB LEU A 50 29.318 -15.569 -2.571 1.00 0.00 C ATOM 808 CG LEU A 50 30.283 -16.484 -3.327 1.00 0.00 C ATOM 809 CD1 LEU A 50 31.455 -15.659 -3.860 1.00 0.00 C ATOM 810 CD2 LEU A 50 30.809 -17.562 -2.377 1.00 0.00 C ATOM 0 H LEU A 50 28.399 -13.414 -2.087 1.00 0.00 H new ATOM 0 HA LEU A 50 28.738 -14.831 -4.545 1.00 0.00 H new ATOM 0 HB2 LEU A 50 29.871 -14.775 -2.069 1.00 0.00 H new ATOM 0 HB3 LEU A 50 28.796 -16.133 -1.798 1.00 0.00 H new ATOM 0 HG LEU A 50 29.762 -16.955 -4.160 1.00 0.00 H new ATOM 0 HD11 LEU A 50 32.143 -16.310 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 50 31.081 -14.889 -4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 50 31.978 -15.189 -3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 50 31.497 -18.215 -2.913 1.00 0.00 H new ATOM 0 HD22 LEU A 50 31.331 -17.090 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 50 29.974 -18.149 -1.995 1.00 0.00 H new ATOM 822 N GLN A 51 26.195 -15.868 -2.770 1.00 0.00 N ATOM 823 CA GLN A 51 24.990 -16.744 -2.866 1.00 0.00 C ATOM 824 C GLN A 51 24.007 -16.178 -3.893 1.00 0.00 C ATOM 825 O GLN A 51 23.295 -16.910 -4.554 1.00 0.00 O ATOM 826 CB GLN A 51 24.372 -16.725 -1.467 1.00 0.00 C ATOM 827 CG GLN A 51 24.804 -17.976 -0.700 1.00 0.00 C ATOM 828 CD GLN A 51 24.294 -17.894 0.741 1.00 0.00 C ATOM 829 OE1 GLN A 51 24.418 -16.871 1.383 1.00 0.00 O ATOM 830 NE2 GLN A 51 23.720 -18.936 1.276 1.00 0.00 N ATOM 0 H GLN A 51 26.238 -15.279 -1.938 1.00 0.00 H new ATOM 0 HA GLN A 51 25.240 -17.755 -3.187 1.00 0.00 H new ATOM 0 HB2 GLN A 51 24.688 -15.830 -0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 51 23.285 -16.687 -1.539 1.00 0.00 H new ATOM 0 HG2 GLN A 51 24.409 -18.868 -1.186 1.00 0.00 H new ATOM 0 HG3 GLN A 51 25.890 -18.063 -0.708 1.00 0.00 H new ATOM 0 HE21 GLN A 51 23.616 -19.795 0.736 1.00 0.00 H new ATOM 0 HE22 GLN A 51 23.375 -18.892 2.235 1.00 0.00 H new ATOM 839 N GLU A 52 23.962 -14.880 -4.032 1.00 0.00 N ATOM 840 CA GLU A 52 23.024 -14.263 -5.016 1.00 0.00 C ATOM 841 C GLU A 52 23.550 -14.454 -6.442 1.00 0.00 C ATOM 842 O GLU A 52 22.826 -14.861 -7.329 1.00 0.00 O ATOM 843 CB GLU A 52 22.987 -12.778 -4.653 1.00 0.00 C ATOM 844 CG GLU A 52 21.799 -12.508 -3.727 1.00 0.00 C ATOM 845 CD GLU A 52 21.323 -11.066 -3.913 1.00 0.00 C ATOM 846 OE1 GLU A 52 22.047 -10.170 -3.510 1.00 0.00 O ATOM 847 OE2 GLU A 52 20.246 -10.882 -4.454 1.00 0.00 O ATOM 0 H GLU A 52 24.534 -14.219 -3.507 1.00 0.00 H new ATOM 0 HA GLU A 52 22.033 -14.716 -4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 52 23.917 -12.489 -4.163 1.00 0.00 H new ATOM 0 HB3 GLU A 52 22.902 -12.174 -5.556 1.00 0.00 H new ATOM 0 HG2 GLU A 52 20.987 -13.201 -3.948 1.00 0.00 H new ATOM 0 HG3 GLU A 52 22.088 -12.676 -2.689 1.00 0.00 H new ATOM 854 N ALA A 53 24.803 -14.161 -6.667 1.00 0.00 N ATOM 855 CA ALA A 53 25.375 -14.324 -8.036 1.00 0.00 C ATOM 856 C ALA A 53 25.334 -15.796 -8.455 1.00 0.00 C ATOM 857 O ALA A 53 25.081 -16.120 -9.598 1.00 0.00 O ATOM 858 CB ALA A 53 26.820 -13.838 -7.927 1.00 0.00 C ATOM 0 H ALA A 53 25.455 -13.816 -5.963 1.00 0.00 H new ATOM 0 HA ALA A 53 24.814 -13.764 -8.785 1.00 0.00 H new ATOM 0 HB1 ALA A 53 27.308 -13.927 -8.897 1.00 0.00 H new ATOM 0 HB2 ALA A 53 26.830 -12.795 -7.610 1.00 0.00 H new ATOM 0 HB3 ALA A 53 27.354 -14.445 -7.195 1.00 0.00 H new ATOM 864 N GLU A 54 25.583 -16.690 -7.535 1.00 0.00 N ATOM 865 CA GLU A 54 25.558 -18.143 -7.877 1.00 0.00 C ATOM 866 C GLU A 54 24.115 -18.622 -8.047 1.00 0.00 C ATOM 867 O GLU A 54 23.834 -19.509 -8.830 1.00 0.00 O ATOM 868 CB GLU A 54 26.220 -18.843 -6.689 1.00 0.00 C ATOM 869 CG GLU A 54 27.732 -18.615 -6.739 1.00 0.00 C ATOM 870 CD GLU A 54 28.424 -19.561 -5.757 1.00 0.00 C ATOM 871 OE1 GLU A 54 28.414 -19.265 -4.573 1.00 0.00 O ATOM 872 OE2 GLU A 54 28.951 -20.567 -6.204 1.00 0.00 O ATOM 0 H GLU A 54 25.803 -16.477 -6.562 1.00 0.00 H new ATOM 0 HA GLU A 54 26.075 -18.355 -8.813 1.00 0.00 H new ATOM 0 HB2 GLU A 54 25.814 -18.457 -5.754 1.00 0.00 H new ATOM 0 HB3 GLU A 54 26.002 -19.911 -6.715 1.00 0.00 H new ATOM 0 HG2 GLU A 54 28.103 -18.788 -7.749 1.00 0.00 H new ATOM 0 HG3 GLU A 54 27.963 -17.580 -6.487 1.00 0.00 H new ATOM 879 N LYS A 55 23.198 -18.043 -7.319 1.00 0.00 N ATOM 880 CA LYS A 55 21.770 -18.465 -7.436 1.00 0.00 C ATOM 881 C LYS A 55 21.178 -17.969 -8.758 1.00 0.00 C ATOM 882 O LYS A 55 20.317 -18.601 -9.337 1.00 0.00 O ATOM 883 CB LYS A 55 21.062 -17.806 -6.250 1.00 0.00 C ATOM 884 CG LYS A 55 19.595 -18.239 -6.228 1.00 0.00 C ATOM 885 CD LYS A 55 18.746 -17.225 -7.003 1.00 0.00 C ATOM 886 CE LYS A 55 17.729 -16.576 -6.062 1.00 0.00 C ATOM 887 NZ LYS A 55 18.482 -15.495 -5.367 1.00 0.00 N ATOM 0 H LYS A 55 23.375 -17.296 -6.648 1.00 0.00 H new ATOM 0 HA LYS A 55 21.658 -19.549 -7.425 1.00 0.00 H new ATOM 0 HB2 LYS A 55 21.550 -18.090 -5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 55 21.131 -16.721 -6.328 1.00 0.00 H new ATOM 0 HG2 LYS A 55 19.491 -19.229 -6.672 1.00 0.00 H new ATOM 0 HG3 LYS A 55 19.243 -18.312 -5.199 1.00 0.00 H new ATOM 0 HD2 LYS A 55 19.387 -16.461 -7.444 1.00 0.00 H new ATOM 0 HD3 LYS A 55 18.230 -17.721 -7.825 1.00 0.00 H new ATOM 0 HE2 LYS A 55 16.881 -16.173 -6.615 1.00 0.00 H new ATOM 0 HE3 LYS A 55 17.331 -17.300 -5.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 17.850 -15.003 -4.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 19.280 -15.909 -4.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 18.843 -14.817 -6.068 1.00 0.00 H new ATOM 901 N THR A 56 21.633 -16.842 -9.237 1.00 0.00 N ATOM 902 CA THR A 56 21.097 -16.304 -10.521 1.00 0.00 C ATOM 903 C THR A 56 21.584 -17.153 -11.699 1.00 0.00 C ATOM 904 O THR A 56 20.900 -17.300 -12.693 1.00 0.00 O ATOM 905 CB THR A 56 21.650 -14.881 -10.620 1.00 0.00 C ATOM 906 OG1 THR A 56 23.016 -14.878 -10.225 1.00 0.00 O ATOM 907 CG2 THR A 56 20.850 -13.955 -9.703 1.00 0.00 C ATOM 0 H THR A 56 22.353 -16.271 -8.794 1.00 0.00 H new ATOM 0 HA THR A 56 20.007 -16.320 -10.549 1.00 0.00 H new ATOM 0 HB THR A 56 21.567 -14.529 -11.648 1.00 0.00 H new ATOM 0 HG1 THR A 56 23.401 -15.767 -10.372 1.00 0.00 H new ATOM 0 HG21 THR A 56 21.245 -12.942 -9.775 1.00 0.00 H new ATOM 0 HG22 THR A 56 19.803 -13.958 -10.006 1.00 0.00 H new ATOM 0 HG23 THR A 56 20.931 -14.304 -8.674 1.00 0.00 H new