USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 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 -29:sc= 0.699 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -80:sc= -1.54 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 24:sc= -1.08 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 125:sc= 2.17 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.201) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.0404 X(o=-0.04,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.294 K(o=-0.29,f=-2.5!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 107:sc= 1.19 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 85:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -29.628 6.253 17.208 1.00 0.00 N ATOM 53 CA THR A 5 -28.153 6.275 17.438 1.00 0.00 C ATOM 54 C THR A 5 -27.493 5.094 16.724 1.00 0.00 C ATOM 55 O THR A 5 -26.368 5.180 16.271 1.00 0.00 O ATOM 56 CB THR A 5 -27.981 6.155 18.953 1.00 0.00 C ATOM 57 OG1 THR A 5 -28.884 5.180 19.456 1.00 0.00 O ATOM 58 CG2 THR A 5 -28.267 7.506 19.611 1.00 0.00 C ATOM 0 HA THR A 5 -27.688 7.181 17.051 1.00 0.00 H new ATOM 0 HB THR A 5 -26.958 5.854 19.179 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.681 5.148 18.887 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.144 7.418 20.690 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.572 8.253 19.226 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.289 7.811 19.386 1.00 0.00 H new ATOM 66 N THR A 6 -28.188 3.995 16.615 1.00 0.00 N ATOM 67 CA THR A 6 -27.607 2.806 15.923 1.00 0.00 C ATOM 68 C THR A 6 -27.166 3.184 14.505 1.00 0.00 C ATOM 69 O THR A 6 -26.291 2.566 13.931 1.00 0.00 O ATOM 70 CB THR A 6 -28.739 1.776 15.874 1.00 0.00 C ATOM 71 OG1 THR A 6 -29.834 2.311 15.144 1.00 0.00 O ATOM 72 CG2 THR A 6 -29.186 1.437 17.297 1.00 0.00 C ATOM 0 H THR A 6 -29.134 3.867 16.975 1.00 0.00 H new ATOM 0 HA THR A 6 -26.728 2.419 16.439 1.00 0.00 H new ATOM 0 HB THR A 6 -28.384 0.870 15.383 1.00 0.00 H new ATOM 0 HG1 THR A 6 -30.558 1.652 15.111 1.00 0.00 H new ATOM 0 HG21 THR A 6 -29.992 0.704 17.260 1.00 0.00 H new ATOM 0 HG22 THR A 6 -28.345 1.024 17.854 1.00 0.00 H new ATOM 0 HG23 THR A 6 -29.540 2.341 17.792 1.00 0.00 H new ATOM 80 N GLU A 7 -27.772 4.193 13.935 1.00 0.00 N ATOM 81 CA GLU A 7 -27.396 4.608 12.552 1.00 0.00 C ATOM 82 C GLU A 7 -26.060 5.358 12.560 1.00 0.00 C ATOM 83 O GLU A 7 -25.145 5.020 11.834 1.00 0.00 O ATOM 84 CB GLU A 7 -28.525 5.533 12.093 1.00 0.00 C ATOM 85 CG GLU A 7 -28.333 5.880 10.616 1.00 0.00 C ATOM 86 CD GLU A 7 -29.605 6.534 10.076 1.00 0.00 C ATOM 87 OE1 GLU A 7 -30.680 6.112 10.471 1.00 0.00 O ATOM 88 OE2 GLU A 7 -29.484 7.447 9.276 1.00 0.00 O ATOM 0 H GLU A 7 -28.511 4.747 14.368 1.00 0.00 H new ATOM 0 HA GLU A 7 -27.272 3.752 11.889 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -29.490 5.048 12.241 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -28.531 6.443 12.693 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -27.486 6.555 10.497 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -28.105 4.979 10.047 1.00 0.00 H new ATOM 95 N VAL A 8 -25.941 6.374 13.373 1.00 0.00 N ATOM 96 CA VAL A 8 -24.663 7.145 13.422 1.00 0.00 C ATOM 97 C VAL A 8 -23.517 6.247 13.900 1.00 0.00 C ATOM 98 O VAL A 8 -22.365 6.484 13.595 1.00 0.00 O ATOM 99 CB VAL A 8 -24.911 8.282 14.418 1.00 0.00 C ATOM 100 CG1 VAL A 8 -26.044 9.171 13.903 1.00 0.00 C ATOM 101 CG2 VAL A 8 -25.302 7.703 15.781 1.00 0.00 C ATOM 0 H VAL A 8 -26.671 6.703 14.004 1.00 0.00 H new ATOM 0 HA VAL A 8 -24.378 7.525 12.441 1.00 0.00 H new ATOM 0 HB VAL A 8 -24.000 8.871 14.524 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -26.222 9.981 14.611 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -25.767 9.589 12.935 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -26.952 8.578 13.795 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -25.477 8.516 16.485 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -26.211 7.111 15.677 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -24.496 7.069 16.152 1.00 0.00 H new ATOM 111 N ARG A 9 -23.824 5.217 14.644 1.00 0.00 N ATOM 112 CA ARG A 9 -22.751 4.305 15.139 1.00 0.00 C ATOM 113 C ARG A 9 -22.247 3.415 13.999 1.00 0.00 C ATOM 114 O ARG A 9 -21.058 3.278 13.786 1.00 0.00 O ATOM 115 CB ARG A 9 -23.418 3.460 16.225 1.00 0.00 C ATOM 116 CG ARG A 9 -22.394 3.123 17.311 1.00 0.00 C ATOM 117 CD ARG A 9 -23.023 2.171 18.330 1.00 0.00 C ATOM 118 NE ARG A 9 -21.965 1.950 19.355 1.00 0.00 N ATOM 119 CZ ARG A 9 -21.407 0.776 19.474 1.00 0.00 C ATOM 120 NH1 ARG A 9 -20.481 0.406 18.634 1.00 0.00 N ATOM 121 NH2 ARG A 9 -21.775 -0.026 20.435 1.00 0.00 N ATOM 0 H ARG A 9 -24.771 4.968 14.930 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.888 4.851 15.521 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.258 4.003 16.658 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.820 2.544 15.792 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.513 2.663 16.864 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.061 4.035 17.807 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -23.919 2.604 18.775 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -23.321 1.233 17.862 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.677 2.716 19.964 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -20.193 1.034 17.884 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -20.045 -0.511 18.727 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.498 0.265 21.093 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -21.339 -0.944 20.528 1.00 0.00 H new ATOM 135 N GLU A 10 -23.143 2.807 13.269 1.00 0.00 N ATOM 136 CA GLU A 10 -22.719 1.923 12.144 1.00 0.00 C ATOM 137 C GLU A 10 -22.107 2.755 11.014 1.00 0.00 C ATOM 138 O GLU A 10 -21.058 2.430 10.492 1.00 0.00 O ATOM 139 CB GLU A 10 -24.003 1.239 11.670 1.00 0.00 C ATOM 140 CG GLU A 10 -24.123 -0.138 12.327 1.00 0.00 C ATOM 141 CD GLU A 10 -25.396 -0.828 11.836 1.00 0.00 C ATOM 142 OE1 GLU A 10 -25.719 -0.674 10.671 1.00 0.00 O ATOM 143 OE2 GLU A 10 -26.027 -1.499 12.636 1.00 0.00 O ATOM 0 H GLU A 10 -24.151 2.884 13.403 1.00 0.00 H new ATOM 0 HA GLU A 10 -21.962 1.202 12.452 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -24.868 1.851 11.924 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -23.993 1.136 10.585 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -23.251 -0.745 12.085 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -24.148 -0.034 13.412 1.00 0.00 H new ATOM 150 N ARG A 11 -22.754 3.824 10.632 1.00 0.00 N ATOM 151 CA ARG A 11 -22.211 4.677 9.532 1.00 0.00 C ATOM 152 C ARG A 11 -20.809 5.181 9.888 1.00 0.00 C ATOM 153 O ARG A 11 -19.915 5.187 9.063 1.00 0.00 O ATOM 154 CB ARG A 11 -23.186 5.851 9.418 1.00 0.00 C ATOM 155 CG ARG A 11 -24.115 5.633 8.221 1.00 0.00 C ATOM 156 CD ARG A 11 -25.441 5.038 8.703 1.00 0.00 C ATOM 157 NE ARG A 11 -26.203 4.740 7.457 1.00 0.00 N ATOM 158 CZ ARG A 11 -26.732 5.712 6.767 1.00 0.00 C ATOM 159 NH1 ARG A 11 -27.423 6.640 7.370 1.00 0.00 N ATOM 160 NH2 ARG A 11 -26.569 5.757 5.473 1.00 0.00 N ATOM 0 H ARG A 11 -23.635 4.144 11.034 1.00 0.00 H new ATOM 0 HA ARG A 11 -22.122 4.127 8.595 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -23.771 5.941 10.333 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -22.635 6.784 9.298 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -24.294 6.579 7.709 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -23.645 4.964 7.500 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -25.278 4.135 9.292 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -25.981 5.740 9.338 1.00 0.00 H new ATOM 0 HE ARG A 11 -26.311 3.775 7.144 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -27.550 6.605 8.382 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -27.837 7.400 6.830 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -26.028 5.032 5.002 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -26.983 6.517 4.933 1.00 0.00 H new ATOM 174 N ARG A 12 -20.611 5.605 11.106 1.00 0.00 N ATOM 175 CA ARG A 12 -19.267 6.111 11.513 1.00 0.00 C ATOM 176 C ARG A 12 -18.246 4.972 11.505 1.00 0.00 C ATOM 177 O ARG A 12 -17.078 5.177 11.239 1.00 0.00 O ATOM 178 CB ARG A 12 -19.456 6.652 12.931 1.00 0.00 C ATOM 179 CG ARG A 12 -19.951 8.098 12.866 1.00 0.00 C ATOM 180 CD ARG A 12 -18.751 9.046 12.778 1.00 0.00 C ATOM 181 NE ARG A 12 -19.112 10.026 11.715 1.00 0.00 N ATOM 182 CZ ARG A 12 -18.219 10.393 10.836 1.00 0.00 C ATOM 183 NH1 ARG A 12 -17.051 10.822 11.231 1.00 0.00 N ATOM 184 NH2 ARG A 12 -18.495 10.331 9.562 1.00 0.00 N ATOM 0 H ARG A 12 -21.321 5.623 11.838 1.00 0.00 H new ATOM 0 HA ARG A 12 -18.893 6.876 10.832 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -20.173 6.036 13.474 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -18.515 6.603 13.478 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -20.599 8.233 12.000 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -20.547 8.330 13.749 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -18.571 9.545 13.730 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -17.839 8.506 12.524 1.00 0.00 H new ATOM 0 HE ARG A 12 -20.056 10.410 11.674 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.836 10.871 12.227 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -16.354 11.109 10.544 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -19.408 9.996 9.254 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -17.798 10.618 8.875 1.00 0.00 H new ATOM 198 N ARG A 13 -18.676 3.774 11.801 1.00 0.00 N ATOM 199 CA ARG A 13 -17.730 2.619 11.814 1.00 0.00 C ATOM 200 C ARG A 13 -17.453 2.136 10.386 1.00 0.00 C ATOM 201 O ARG A 13 -16.375 1.663 10.081 1.00 0.00 O ATOM 202 CB ARG A 13 -18.445 1.531 12.621 1.00 0.00 C ATOM 203 CG ARG A 13 -17.486 0.943 13.662 1.00 0.00 C ATOM 204 CD ARG A 13 -18.188 0.865 15.021 1.00 0.00 C ATOM 205 NE ARG A 13 -17.118 1.130 16.023 1.00 0.00 N ATOM 206 CZ ARG A 13 -16.649 2.339 16.173 1.00 0.00 C ATOM 207 NH1 ARG A 13 -17.468 3.353 16.243 1.00 0.00 N ATOM 208 NH2 ARG A 13 -15.361 2.533 16.252 1.00 0.00 N ATOM 0 H ARG A 13 -19.642 3.545 12.035 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.765 2.883 12.248 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.322 1.949 13.116 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.800 0.745 11.955 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.161 -0.050 13.352 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.592 1.562 13.738 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -18.989 1.601 15.095 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.640 -0.115 15.176 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.752 0.367 16.592 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -18.475 3.201 16.181 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -17.101 4.298 16.360 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.722 1.740 16.197 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.994 3.477 16.369 1.00 0.00 H new ATOM 222 N SER A 14 -18.420 2.245 9.515 1.00 0.00 N ATOM 223 CA SER A 14 -18.217 1.784 8.107 1.00 0.00 C ATOM 224 C SER A 14 -17.067 2.543 7.446 1.00 0.00 C ATOM 225 O SER A 14 -16.398 2.021 6.576 1.00 0.00 O ATOM 226 CB SER A 14 -19.527 2.068 7.377 1.00 0.00 C ATOM 227 OG SER A 14 -20.355 2.908 8.172 1.00 0.00 O ATOM 0 H SER A 14 -19.342 2.633 9.715 1.00 0.00 H new ATOM 0 HA SER A 14 -17.959 0.725 8.074 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.323 2.546 6.419 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.043 1.132 7.162 1.00 0.00 H new ATOM 0 HG SER A 14 -20.811 2.369 8.852 1.00 0.00 H new ATOM 233 N TYR A 15 -16.832 3.771 7.845 1.00 0.00 N ATOM 234 CA TYR A 15 -15.718 4.563 7.233 1.00 0.00 C ATOM 235 C TYR A 15 -14.461 3.694 7.088 1.00 0.00 C ATOM 236 O TYR A 15 -13.636 3.910 6.221 1.00 0.00 O ATOM 237 CB TYR A 15 -15.487 5.740 8.198 1.00 0.00 C ATOM 238 CG TYR A 15 -14.441 5.386 9.234 1.00 0.00 C ATOM 239 CD1 TYR A 15 -14.699 4.387 10.181 1.00 0.00 C ATOM 240 CD2 TYR A 15 -13.213 6.059 9.246 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.731 4.063 11.139 1.00 0.00 C ATOM 242 CE2 TYR A 15 -12.245 5.735 10.203 1.00 0.00 C ATOM 243 CZ TYR A 15 -12.504 4.737 11.150 1.00 0.00 C ATOM 244 OH TYR A 15 -11.550 4.417 12.094 1.00 0.00 O ATOM 0 H TYR A 15 -17.363 4.258 8.567 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.958 4.915 6.230 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.168 6.619 7.638 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.423 6.000 8.693 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -15.645 3.866 10.172 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.013 6.829 8.516 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.931 3.293 11.870 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.298 6.255 10.211 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.757 4.977 11.961 1.00 0.00 H new ATOM 254 N LEU A 16 -14.323 2.702 7.929 1.00 0.00 N ATOM 255 CA LEU A 16 -13.143 1.803 7.845 1.00 0.00 C ATOM 256 C LEU A 16 -13.435 0.493 8.565 1.00 0.00 C ATOM 257 O LEU A 16 -12.572 -0.078 9.203 1.00 0.00 O ATOM 258 CB LEU A 16 -12.011 2.554 8.538 1.00 0.00 C ATOM 259 CG LEU A 16 -10.712 1.747 8.416 1.00 0.00 C ATOM 260 CD1 LEU A 16 -9.671 2.558 7.641 1.00 0.00 C ATOM 261 CD2 LEU A 16 -10.173 1.433 9.814 1.00 0.00 C ATOM 0 H LEU A 16 -14.983 2.478 8.673 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.888 1.554 6.815 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.884 3.538 8.087 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.255 2.713 9.588 1.00 0.00 H new ATOM 0 HG LEU A 16 -10.915 0.817 7.885 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.750 1.981 7.557 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.052 2.781 6.644 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.469 3.490 8.169 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.250 0.860 9.728 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.974 2.364 10.345 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.911 0.852 10.366 1.00 0.00 H new ATOM 273 N THR A 17 -14.645 0.010 8.472 1.00 0.00 N ATOM 274 CA THR A 17 -14.978 -1.270 9.158 1.00 0.00 C ATOM 275 C THR A 17 -13.965 -2.367 8.775 1.00 0.00 C ATOM 276 O THR A 17 -13.529 -3.118 9.626 1.00 0.00 O ATOM 277 CB THR A 17 -16.400 -1.626 8.697 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.333 -0.841 9.425 1.00 0.00 O ATOM 279 CG2 THR A 17 -16.683 -3.110 8.953 1.00 0.00 C ATOM 0 H THR A 17 -15.411 0.443 7.955 1.00 0.00 H new ATOM 0 HA THR A 17 -14.930 -1.179 10.243 1.00 0.00 H new ATOM 0 HB THR A 17 -16.491 -1.425 7.629 1.00 0.00 H new ATOM 0 HG1 THR A 17 -16.892 -0.029 9.753 1.00 0.00 H new ATOM 0 HG21 THR A 17 -17.693 -3.350 8.622 1.00 0.00 H new ATOM 0 HG22 THR A 17 -15.966 -3.718 8.400 1.00 0.00 H new ATOM 0 HG23 THR A 17 -16.591 -3.319 10.019 1.00 0.00 H new ATOM 287 N PRO A 18 -13.608 -2.425 7.512 1.00 0.00 N ATOM 288 CA PRO A 18 -12.637 -3.428 7.047 1.00 0.00 C ATOM 289 C PRO A 18 -11.230 -2.842 7.103 1.00 0.00 C ATOM 290 O PRO A 18 -10.748 -2.266 6.147 1.00 0.00 O ATOM 291 CB PRO A 18 -13.059 -3.676 5.607 1.00 0.00 C ATOM 292 CG PRO A 18 -13.776 -2.426 5.172 1.00 0.00 C ATOM 293 CD PRO A 18 -14.058 -1.588 6.401 1.00 0.00 C ATOM 0 HA PRO A 18 -12.622 -4.338 7.646 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.194 -3.872 4.974 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.711 -4.547 5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.167 -1.866 4.462 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.706 -2.679 4.663 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.519 -0.641 6.371 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.118 -1.348 6.486 1.00 0.00 H new ATOM 301 N VAL A 19 -10.573 -2.969 8.219 1.00 0.00 N ATOM 302 CA VAL A 19 -9.201 -2.402 8.340 1.00 0.00 C ATOM 303 C VAL A 19 -8.179 -3.308 7.657 1.00 0.00 C ATOM 304 O VAL A 19 -7.020 -2.965 7.523 1.00 0.00 O ATOM 305 CB VAL A 19 -8.929 -2.325 9.841 1.00 0.00 C ATOM 306 CG1 VAL A 19 -7.556 -1.693 10.082 1.00 0.00 C ATOM 307 CG2 VAL A 19 -10.010 -1.473 10.520 1.00 0.00 C ATOM 0 H VAL A 19 -10.925 -3.440 9.053 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.123 -1.426 7.860 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.945 -3.331 10.261 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.363 -1.639 11.153 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.787 -2.301 9.605 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.538 -0.689 9.659 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.813 -1.420 11.591 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.999 -0.468 10.099 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.988 -1.925 10.353 1.00 0.00 H new ATOM 317 N ARG A 20 -8.604 -4.456 7.226 1.00 0.00 N ATOM 318 CA ARG A 20 -7.675 -5.409 6.542 1.00 0.00 C ATOM 319 C ARG A 20 -6.849 -4.686 5.471 1.00 0.00 C ATOM 320 O ARG A 20 -5.728 -5.061 5.184 1.00 0.00 O ATOM 321 CB ARG A 20 -8.586 -6.457 5.896 1.00 0.00 C ATOM 322 CG ARG A 20 -9.715 -5.758 5.132 1.00 0.00 C ATOM 323 CD ARG A 20 -10.292 -6.714 4.085 1.00 0.00 C ATOM 324 NE ARG A 20 -11.308 -5.912 3.350 1.00 0.00 N ATOM 325 CZ ARG A 20 -11.236 -5.800 2.051 1.00 0.00 C ATOM 326 NH1 ARG A 20 -10.974 -6.849 1.320 1.00 0.00 N ATOM 327 NH2 ARG A 20 -11.427 -4.640 1.485 1.00 0.00 N ATOM 0 H ARG A 20 -9.565 -4.785 7.316 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.964 -5.854 7.238 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.009 -7.086 5.217 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.003 -7.112 6.661 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.497 -5.445 5.824 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.338 -4.857 4.648 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.515 -7.079 3.413 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.743 -7.588 4.555 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.060 -5.450 3.861 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.826 -7.756 1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.918 -6.762 0.305 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.632 -3.821 2.057 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.371 -4.552 0.470 1.00 0.00 H new ATOM 341 N ASP A 21 -7.390 -3.651 4.884 1.00 0.00 N ATOM 342 CA ASP A 21 -6.630 -2.905 3.839 1.00 0.00 C ATOM 343 C ASP A 21 -5.580 -2.017 4.494 1.00 0.00 C ATOM 344 O ASP A 21 -4.523 -1.767 3.950 1.00 0.00 O ATOM 345 CB ASP A 21 -7.674 -2.062 3.104 1.00 0.00 C ATOM 346 CG ASP A 21 -7.032 -1.407 1.881 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.424 -0.362 2.043 1.00 0.00 O ATOM 348 OD2 ASP A 21 -7.158 -1.961 0.801 1.00 0.00 O ATOM 0 H ASP A 21 -8.323 -3.291 5.083 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.102 -3.571 3.156 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.512 -2.688 2.797 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.075 -1.298 3.770 1.00 0.00 H new ATOM 353 N GLU A 22 -5.878 -1.547 5.662 1.00 0.00 N ATOM 354 CA GLU A 22 -4.927 -0.673 6.392 1.00 0.00 C ATOM 355 C GLU A 22 -3.797 -1.512 6.992 1.00 0.00 C ATOM 356 O GLU A 22 -2.665 -1.077 7.077 1.00 0.00 O ATOM 357 CB GLU A 22 -5.754 -0.016 7.498 1.00 0.00 C ATOM 358 CG GLU A 22 -5.200 1.379 7.792 1.00 0.00 C ATOM 359 CD GLU A 22 -4.210 1.301 8.956 1.00 0.00 C ATOM 360 OE1 GLU A 22 -3.038 1.081 8.697 1.00 0.00 O ATOM 361 OE2 GLU A 22 -4.640 1.461 10.086 1.00 0.00 O ATOM 0 H GLU A 22 -6.753 -1.732 6.152 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.463 0.067 5.740 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.798 0.053 7.193 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.725 -0.627 8.400 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.706 1.779 6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.014 2.061 8.038 1.00 0.00 H new ATOM 368 N GLU A 23 -4.098 -2.714 7.407 1.00 0.00 N ATOM 369 CA GLU A 23 -3.046 -3.587 8.004 1.00 0.00 C ATOM 370 C GLU A 23 -2.179 -4.200 6.900 1.00 0.00 C ATOM 371 O GLU A 23 -0.986 -4.370 7.056 1.00 0.00 O ATOM 372 CB GLU A 23 -3.811 -4.679 8.756 1.00 0.00 C ATOM 373 CG GLU A 23 -3.277 -4.788 10.186 1.00 0.00 C ATOM 374 CD GLU A 23 -4.107 -3.896 11.111 1.00 0.00 C ATOM 375 OE1 GLU A 23 -5.313 -4.079 11.152 1.00 0.00 O ATOM 376 OE2 GLU A 23 -3.523 -3.047 11.763 1.00 0.00 O ATOM 0 H GLU A 23 -5.028 -3.129 7.358 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.377 -3.034 8.663 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.876 -4.446 8.771 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.701 -5.634 8.242 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.323 -5.823 10.524 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.230 -4.488 10.218 1.00 0.00 H new ATOM 383 N SER A 24 -2.772 -4.533 5.784 1.00 0.00 N ATOM 384 CA SER A 24 -1.984 -5.136 4.668 1.00 0.00 C ATOM 385 C SER A 24 -1.140 -4.063 3.976 1.00 0.00 C ATOM 386 O SER A 24 0.005 -4.286 3.635 1.00 0.00 O ATOM 387 CB SER A 24 -3.027 -5.702 3.706 1.00 0.00 C ATOM 388 OG SER A 24 -2.378 -6.506 2.731 1.00 0.00 O ATOM 0 H SER A 24 -3.768 -4.414 5.597 1.00 0.00 H new ATOM 0 HA SER A 24 -1.295 -5.904 5.018 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.760 -6.295 4.253 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.570 -4.891 3.222 1.00 0.00 H new ATOM 0 HG SER A 24 -3.044 -6.872 2.113 1.00 0.00 H new ATOM 394 N GLU A 25 -1.698 -2.901 3.765 1.00 0.00 N ATOM 395 CA GLU A 25 -0.928 -1.813 3.093 1.00 0.00 C ATOM 396 C GLU A 25 0.127 -1.246 4.048 1.00 0.00 C ATOM 397 O GLU A 25 1.221 -0.902 3.644 1.00 0.00 O ATOM 398 CB GLU A 25 -1.966 -0.745 2.746 1.00 0.00 C ATOM 399 CG GLU A 25 -2.762 -1.188 1.516 1.00 0.00 C ATOM 400 CD GLU A 25 -3.141 0.038 0.684 1.00 0.00 C ATOM 401 OE1 GLU A 25 -3.751 0.939 1.235 1.00 0.00 O ATOM 402 OE2 GLU A 25 -2.813 0.055 -0.492 1.00 0.00 O ATOM 0 H GLU A 25 -2.653 -2.658 4.028 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.399 -2.168 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.638 -0.588 3.590 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.473 0.207 2.550 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -2.170 -1.879 0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.660 -1.723 1.824 1.00 0.00 H new ATOM 409 N SER A 26 -0.194 -1.147 5.310 1.00 0.00 N ATOM 410 CA SER A 26 0.790 -0.603 6.293 1.00 0.00 C ATOM 411 C SER A 26 1.877 -1.642 6.581 1.00 0.00 C ATOM 412 O SER A 26 3.041 -1.315 6.716 1.00 0.00 O ATOM 413 CB SER A 26 -0.024 -0.314 7.553 1.00 0.00 C ATOM 414 OG SER A 26 -0.951 0.729 7.284 1.00 0.00 O ATOM 0 H SER A 26 -1.095 -1.419 5.704 1.00 0.00 H new ATOM 0 HA SER A 26 1.294 0.290 5.922 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.552 -1.212 7.873 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.638 -0.026 8.370 1.00 0.00 H new ATOM 0 HG SER A 26 -1.856 0.427 7.507 1.00 0.00 H new ATOM 420 N GLN A 27 1.507 -2.891 6.676 1.00 0.00 N ATOM 421 CA GLN A 27 2.518 -3.953 6.956 1.00 0.00 C ATOM 422 C GLN A 27 3.480 -4.092 5.774 1.00 0.00 C ATOM 423 O GLN A 27 4.658 -4.337 5.947 1.00 0.00 O ATOM 424 CB GLN A 27 1.706 -5.236 7.141 1.00 0.00 C ATOM 425 CG GLN A 27 2.638 -6.377 7.553 1.00 0.00 C ATOM 426 CD GLN A 27 1.895 -7.329 8.492 1.00 0.00 C ATOM 427 OE1 GLN A 27 1.566 -8.437 8.118 1.00 0.00 O ATOM 428 NE2 GLN A 27 1.614 -6.940 9.706 1.00 0.00 N ATOM 0 H GLN A 27 0.548 -3.223 6.572 1.00 0.00 H new ATOM 0 HA GLN A 27 3.124 -3.725 7.833 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.939 -5.087 7.901 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.191 -5.490 6.214 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.983 -6.916 6.670 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.523 -5.977 8.049 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.890 -6.010 10.020 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.118 -7.566 10.340 1.00 0.00 H new ATOM 437 N ARG A 28 2.987 -3.938 4.574 1.00 0.00 N ATOM 438 CA ARG A 28 3.872 -4.061 3.379 1.00 0.00 C ATOM 439 C ARG A 28 4.782 -2.834 3.267 1.00 0.00 C ATOM 440 O ARG A 28 5.974 -2.951 3.061 1.00 0.00 O ATOM 441 CB ARG A 28 2.921 -4.134 2.183 1.00 0.00 C ATOM 442 CG ARG A 28 3.720 -4.434 0.913 1.00 0.00 C ATOM 443 CD ARG A 28 2.789 -4.390 -0.300 1.00 0.00 C ATOM 444 NE ARG A 28 3.633 -4.820 -1.449 1.00 0.00 N ATOM 445 CZ ARG A 28 3.327 -4.444 -2.661 1.00 0.00 C ATOM 446 NH1 ARG A 28 2.134 -4.677 -3.134 1.00 0.00 N ATOM 447 NH2 ARG A 28 4.215 -3.836 -3.398 1.00 0.00 N ATOM 0 H ARG A 28 2.009 -3.732 4.370 1.00 0.00 H new ATOM 0 HA ARG A 28 4.521 -4.935 3.436 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.173 -4.910 2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.384 -3.192 2.074 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.522 -3.706 0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.189 -5.415 0.989 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.935 -5.055 -0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.391 -3.387 -0.456 1.00 0.00 H new ATOM 0 HE ARG A 28 4.451 -5.409 -1.289 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.441 -5.153 -2.557 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.895 -4.383 -4.081 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.148 -3.655 -3.027 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.977 -3.542 -4.345 1.00 0.00 H new ATOM 461 N LYS A 29 4.228 -1.658 3.404 1.00 0.00 N ATOM 462 CA LYS A 29 5.061 -0.423 3.307 1.00 0.00 C ATOM 463 C LYS A 29 5.987 -0.316 4.520 1.00 0.00 C ATOM 464 O LYS A 29 7.152 0.008 4.396 1.00 0.00 O ATOM 465 CB LYS A 29 4.060 0.737 3.288 1.00 0.00 C ATOM 466 CG LYS A 29 4.244 1.554 2.007 1.00 0.00 C ATOM 467 CD LYS A 29 3.923 3.024 2.287 1.00 0.00 C ATOM 468 CE LYS A 29 4.144 3.846 1.016 1.00 0.00 C ATOM 469 NZ LYS A 29 2.942 3.585 0.176 1.00 0.00 N ATOM 0 H LYS A 29 3.236 -1.499 3.579 1.00 0.00 H new ATOM 0 HA LYS A 29 5.696 -0.423 2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.042 0.352 3.343 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.208 1.373 4.161 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.268 1.457 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.591 1.171 1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.891 3.124 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.557 3.399 3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.243 4.907 1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.057 3.543 0.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.241 3.270 -0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.362 2.845 0.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.383 4.458 0.090 1.00 0.00 H new ATOM 483 N ALA A 30 5.478 -0.587 5.693 1.00 0.00 N ATOM 484 CA ALA A 30 6.330 -0.503 6.916 1.00 0.00 C ATOM 485 C ALA A 30 7.450 -1.545 6.851 1.00 0.00 C ATOM 486 O ALA A 30 8.547 -1.320 7.322 1.00 0.00 O ATOM 487 CB ALA A 30 5.386 -0.802 8.081 1.00 0.00 C ATOM 0 H ALA A 30 4.510 -0.863 5.857 1.00 0.00 H new ATOM 0 HA ALA A 30 6.807 0.471 7.020 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.940 -0.759 9.019 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.585 -0.063 8.099 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.959 -1.797 7.957 1.00 0.00 H new ATOM 493 N ARG A 31 7.179 -2.683 6.269 1.00 0.00 N ATOM 494 CA ARG A 31 8.227 -3.741 6.170 1.00 0.00 C ATOM 495 C ARG A 31 9.269 -3.356 5.116 1.00 0.00 C ATOM 496 O ARG A 31 10.456 -3.528 5.312 1.00 0.00 O ATOM 497 CB ARG A 31 7.477 -5.005 5.747 1.00 0.00 C ATOM 498 CG ARG A 31 8.451 -6.186 5.691 1.00 0.00 C ATOM 499 CD ARG A 31 8.154 -7.043 4.456 1.00 0.00 C ATOM 500 NE ARG A 31 7.917 -8.415 4.986 1.00 0.00 N ATOM 501 CZ ARG A 31 6.719 -8.773 5.358 1.00 0.00 C ATOM 502 NH1 ARG A 31 5.703 -8.573 4.564 1.00 0.00 N ATOM 503 NH2 ARG A 31 6.537 -9.331 6.523 1.00 0.00 N ATOM 0 H ARG A 31 6.278 -2.926 5.858 1.00 0.00 H new ATOM 0 HA ARG A 31 8.762 -3.881 7.109 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.673 -5.216 6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.014 -4.856 4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.478 -5.822 5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.359 -6.789 6.594 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.282 -6.672 3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.989 -7.029 3.756 1.00 0.00 H new ATOM 0 HE ARG A 31 8.692 -9.075 5.058 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.846 -8.137 3.653 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.766 -8.853 4.854 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.331 -9.487 7.143 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.600 -9.611 6.814 1.00 0.00 H new ATOM 517 N SER A 32 8.831 -2.838 4.000 1.00 0.00 N ATOM 518 CA SER A 32 9.796 -2.441 2.930 1.00 0.00 C ATOM 519 C SER A 32 10.739 -1.351 3.446 1.00 0.00 C ATOM 520 O SER A 32 11.925 -1.371 3.186 1.00 0.00 O ATOM 521 CB SER A 32 8.929 -1.903 1.792 1.00 0.00 C ATOM 522 OG SER A 32 9.635 -2.030 0.564 1.00 0.00 O ATOM 0 H SER A 32 7.849 -2.672 3.782 1.00 0.00 H new ATOM 0 HA SER A 32 10.420 -3.275 2.608 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.990 -2.454 1.743 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.677 -0.858 1.974 1.00 0.00 H new ATOM 0 HG SER A 32 9.081 -1.688 -0.169 1.00 0.00 H new ATOM 528 N ARG A 33 10.218 -0.401 4.178 1.00 0.00 N ATOM 529 CA ARG A 33 11.084 0.690 4.712 1.00 0.00 C ATOM 530 C ARG A 33 12.006 0.145 5.807 1.00 0.00 C ATOM 531 O ARG A 33 13.127 0.586 5.964 1.00 0.00 O ATOM 532 CB ARG A 33 10.115 1.722 5.291 1.00 0.00 C ATOM 533 CG ARG A 33 9.629 2.649 4.174 1.00 0.00 C ATOM 534 CD ARG A 33 8.168 3.034 4.426 1.00 0.00 C ATOM 535 NE ARG A 33 8.222 4.431 4.940 1.00 0.00 N ATOM 536 CZ ARG A 33 8.200 4.653 6.225 1.00 0.00 C ATOM 537 NH1 ARG A 33 7.061 4.703 6.861 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.318 4.826 6.876 1.00 0.00 N ATOM 0 H ARG A 33 9.232 -0.334 4.428 1.00 0.00 H new ATOM 0 HA ARG A 33 11.724 1.121 3.943 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.267 1.219 5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.608 2.302 6.071 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.250 3.544 4.134 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.724 2.152 3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.580 2.973 3.510 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.702 2.365 5.149 1.00 0.00 H new ATOM 0 HE ARG A 33 8.276 5.213 4.288 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.187 4.568 6.353 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.045 4.877 7.866 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.208 4.788 6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.301 5.000 7.881 1.00 0.00 H new ATOM 552 N GLN A 34 11.539 -0.812 6.565 1.00 0.00 N ATOM 553 CA GLN A 34 12.386 -1.388 7.650 1.00 0.00 C ATOM 554 C GLN A 34 13.476 -2.282 7.052 1.00 0.00 C ATOM 555 O GLN A 34 14.581 -2.349 7.554 1.00 0.00 O ATOM 556 CB GLN A 34 11.426 -2.216 8.508 1.00 0.00 C ATOM 557 CG GLN A 34 11.904 -2.213 9.963 1.00 0.00 C ATOM 558 CD GLN A 34 12.011 -3.653 10.473 1.00 0.00 C ATOM 559 OE1 GLN A 34 11.345 -4.026 11.417 1.00 0.00 O ATOM 560 NE2 GLN A 34 12.827 -4.481 9.882 1.00 0.00 N ATOM 0 H GLN A 34 10.608 -1.219 6.479 1.00 0.00 H new ATOM 0 HA GLN A 34 12.890 -0.617 8.232 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.419 -1.804 8.445 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.377 -3.238 8.133 1.00 0.00 H new ATOM 0 HG2 GLN A 34 12.872 -1.718 10.037 1.00 0.00 H new ATOM 0 HG3 GLN A 34 11.209 -1.648 10.583 1.00 0.00 H new ATOM 0 HE21 GLN A 34 13.386 -4.167 9.089 1.00 0.00 H new ATOM 0 HE22 GLN A 34 12.906 -5.443 10.213 1.00 0.00 H new ATOM 569 N ALA A 35 13.172 -2.966 5.981 1.00 0.00 N ATOM 570 CA ALA A 35 14.190 -3.856 5.348 1.00 0.00 C ATOM 571 C ALA A 35 15.320 -3.020 4.742 1.00 0.00 C ATOM 572 O ALA A 35 16.483 -3.358 4.856 1.00 0.00 O ATOM 573 CB ALA A 35 13.434 -4.608 4.252 1.00 0.00 C ATOM 0 H ALA A 35 12.264 -2.947 5.517 1.00 0.00 H new ATOM 0 HA ALA A 35 14.647 -4.535 6.067 1.00 0.00 H new ATOM 0 HB1 ALA A 35 14.116 -5.285 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.621 -5.181 4.698 1.00 0.00 H new ATOM 0 HB3 ALA A 35 13.025 -3.894 3.537 1.00 0.00 H new ATOM 579 N ARG A 36 14.987 -1.933 4.101 1.00 0.00 N ATOM 580 CA ARG A 36 16.042 -1.072 3.488 1.00 0.00 C ATOM 581 C ARG A 36 16.801 -0.308 4.576 1.00 0.00 C ATOM 582 O ARG A 36 18.009 -0.173 4.525 1.00 0.00 O ATOM 583 CB ARG A 36 15.286 -0.102 2.579 1.00 0.00 C ATOM 584 CG ARG A 36 14.919 -0.805 1.271 1.00 0.00 C ATOM 585 CD ARG A 36 15.009 0.191 0.112 1.00 0.00 C ATOM 586 NE ARG A 36 13.994 1.235 0.423 1.00 0.00 N ATOM 587 CZ ARG A 36 12.725 0.978 0.263 1.00 0.00 C ATOM 588 NH1 ARG A 36 12.303 0.445 -0.851 1.00 0.00 N ATOM 589 NH2 ARG A 36 11.878 1.256 1.216 1.00 0.00 N ATOM 0 H ARG A 36 14.030 -1.603 3.974 1.00 0.00 H new ATOM 0 HA ARG A 36 16.780 -1.655 2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 36 14.384 0.253 3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 36 15.901 0.774 2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.592 -1.644 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 36 13.910 -1.213 1.336 1.00 0.00 H new ATOM 0 HD2 ARG A 36 16.008 0.621 0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 36 14.798 -0.293 -0.842 1.00 0.00 H new ATOM 0 HE ARG A 36 14.291 2.151 0.761 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.965 0.229 -1.596 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.311 0.244 -0.976 1.00 0.00 H new ATOM 0 HH21 ARG A 36 12.208 1.674 2.086 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.886 1.055 1.091 1.00 0.00 H new ATOM 603 N GLN A 37 16.102 0.193 5.559 1.00 0.00 N ATOM 604 CA GLN A 37 16.781 0.949 6.651 1.00 0.00 C ATOM 605 C GLN A 37 17.601 -0.003 7.526 1.00 0.00 C ATOM 606 O GLN A 37 18.718 0.292 7.902 1.00 0.00 O ATOM 607 CB GLN A 37 15.649 1.580 7.463 1.00 0.00 C ATOM 608 CG GLN A 37 16.153 2.860 8.133 1.00 0.00 C ATOM 609 CD GLN A 37 14.998 3.854 8.272 1.00 0.00 C ATOM 610 OE1 GLN A 37 14.059 3.822 7.501 1.00 0.00 O ATOM 611 NE2 GLN A 37 15.028 4.741 9.228 1.00 0.00 N ATOM 0 H GLN A 37 15.090 0.111 5.653 1.00 0.00 H new ATOM 0 HA GLN A 37 17.471 1.698 6.263 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.803 1.806 6.813 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.293 0.878 8.217 1.00 0.00 H new ATOM 0 HG2 GLN A 37 16.568 2.630 9.114 1.00 0.00 H new ATOM 0 HG3 GLN A 37 16.956 3.300 7.542 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.816 4.767 9.875 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.263 5.408 9.329 1.00 0.00 H new ATOM 620 N SER A 38 17.054 -1.144 7.851 1.00 0.00 N ATOM 621 CA SER A 38 17.800 -2.117 8.702 1.00 0.00 C ATOM 622 C SER A 38 19.094 -2.548 8.005 1.00 0.00 C ATOM 623 O SER A 38 20.153 -2.568 8.600 1.00 0.00 O ATOM 624 CB SER A 38 16.858 -3.309 8.866 1.00 0.00 C ATOM 625 OG SER A 38 17.547 -4.365 9.523 1.00 0.00 O ATOM 0 H SER A 38 16.123 -1.445 7.564 1.00 0.00 H new ATOM 0 HA SER A 38 18.084 -1.688 9.663 1.00 0.00 H new ATOM 0 HB2 SER A 38 15.981 -3.017 9.443 1.00 0.00 H new ATOM 0 HB3 SER A 38 16.502 -3.643 7.891 1.00 0.00 H new ATOM 0 HG SER A 38 16.945 -5.131 9.631 1.00 0.00 H new ATOM 631 N ARG A 39 19.015 -2.893 6.748 1.00 0.00 N ATOM 632 CA ARG A 39 20.239 -3.323 6.010 1.00 0.00 C ATOM 633 C ARG A 39 21.157 -2.124 5.760 1.00 0.00 C ATOM 634 O ARG A 39 22.366 -2.250 5.734 1.00 0.00 O ATOM 635 CB ARG A 39 19.727 -3.891 4.685 1.00 0.00 C ATOM 636 CG ARG A 39 20.903 -4.444 3.878 1.00 0.00 C ATOM 637 CD ARG A 39 20.422 -5.607 3.006 1.00 0.00 C ATOM 638 NE ARG A 39 20.654 -6.827 3.830 1.00 0.00 N ATOM 639 CZ ARG A 39 20.604 -8.007 3.276 1.00 0.00 C ATOM 640 NH1 ARG A 39 19.535 -8.376 2.623 1.00 0.00 N ATOM 641 NH2 ARG A 39 21.621 -8.819 3.373 1.00 0.00 N ATOM 0 H ARG A 39 18.155 -2.896 6.199 1.00 0.00 H new ATOM 0 HA ARG A 39 20.820 -4.056 6.570 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.998 -4.680 4.873 1.00 0.00 H new ATOM 0 HB3 ARG A 39 19.216 -3.113 4.117 1.00 0.00 H new ATOM 0 HG2 ARG A 39 21.330 -3.659 3.253 1.00 0.00 H new ATOM 0 HG3 ARG A 39 21.692 -4.781 4.550 1.00 0.00 H new ATOM 0 HD2 ARG A 39 19.368 -5.498 2.749 1.00 0.00 H new ATOM 0 HD3 ARG A 39 20.976 -5.653 2.068 1.00 0.00 H new ATOM 0 HE ARG A 39 20.852 -6.739 4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 39 18.740 -7.742 2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 39 19.495 -9.298 2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 39 22.456 -8.531 3.883 1.00 0.00 H new ATOM 0 HH22 ARG A 39 21.580 -9.741 2.939 1.00 0.00 H new ATOM 655 N ARG A 40 20.592 -0.962 5.573 1.00 0.00 N ATOM 656 CA ARG A 40 21.430 0.247 5.323 1.00 0.00 C ATOM 657 C ARG A 40 22.134 0.685 6.611 1.00 0.00 C ATOM 658 O ARG A 40 23.273 1.108 6.593 1.00 0.00 O ATOM 659 CB ARG A 40 20.449 1.324 4.857 1.00 0.00 C ATOM 660 CG ARG A 40 21.222 2.577 4.444 1.00 0.00 C ATOM 661 CD ARG A 40 20.401 3.822 4.789 1.00 0.00 C ATOM 662 NE ARG A 40 21.381 4.942 4.781 1.00 0.00 N ATOM 663 CZ ARG A 40 21.573 5.634 3.692 1.00 0.00 C ATOM 664 NH1 ARG A 40 22.150 5.080 2.660 1.00 0.00 N ATOM 665 NH2 ARG A 40 21.189 6.879 3.633 1.00 0.00 N ATOM 0 H ARG A 40 19.585 -0.797 5.582 1.00 0.00 H new ATOM 0 HA ARG A 40 22.210 0.058 4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.860 0.955 4.018 1.00 0.00 H new ATOM 0 HB3 ARG A 40 19.749 1.564 5.657 1.00 0.00 H new ATOM 0 HG2 ARG A 40 22.183 2.609 4.957 1.00 0.00 H new ATOM 0 HG3 ARG A 40 21.432 2.552 3.375 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.607 3.986 4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 40 19.923 3.722 5.764 1.00 0.00 H new ATOM 0 HE ARG A 40 21.903 5.169 5.628 1.00 0.00 H new ATOM 0 HH11 ARG A 40 22.450 4.106 2.705 1.00 0.00 H new ATOM 0 HH12 ARG A 40 22.300 5.621 1.808 1.00 0.00 H new ATOM 0 HH21 ARG A 40 20.738 7.312 4.439 1.00 0.00 H new ATOM 0 HH22 ARG A 40 21.340 7.419 2.781 1.00 0.00 H new ATOM 679 N SER A 41 21.462 0.586 7.729 1.00 0.00 N ATOM 680 CA SER A 41 22.093 0.998 9.017 1.00 0.00 C ATOM 681 C SER A 41 23.132 -0.034 9.455 1.00 0.00 C ATOM 682 O SER A 41 24.080 0.285 10.146 1.00 0.00 O ATOM 683 CB SER A 41 20.951 1.053 10.024 1.00 0.00 C ATOM 684 OG SER A 41 19.881 1.816 9.484 1.00 0.00 O ATOM 0 H SER A 41 20.506 0.239 7.805 1.00 0.00 H new ATOM 0 HA SER A 41 22.608 1.955 8.929 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.610 0.045 10.259 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.296 1.499 10.957 1.00 0.00 H new ATOM 0 HG SER A 41 19.150 1.217 9.226 1.00 0.00 H new ATOM 791 N ASP A 49 29.215 1.076 -2.520 1.00 0.00 N ATOM 792 CA ASP A 49 30.406 1.954 -2.324 1.00 0.00 C ATOM 793 C ASP A 49 31.493 1.606 -3.345 1.00 0.00 C ATOM 794 O ASP A 49 32.204 2.467 -3.825 1.00 0.00 O ATOM 795 CB ASP A 49 30.891 1.659 -0.903 1.00 0.00 C ATOM 796 CG ASP A 49 30.119 2.528 0.091 1.00 0.00 C ATOM 797 OD1 ASP A 49 29.903 3.690 -0.212 1.00 0.00 O ATOM 798 OD2 ASP A 49 29.758 2.018 1.138 1.00 0.00 O ATOM 0 HA ASP A 49 30.167 3.009 -2.461 1.00 0.00 H new ATOM 0 HB2 ASP A 49 30.746 0.604 -0.669 1.00 0.00 H new ATOM 0 HB3 ASP A 49 31.960 1.859 -0.823 1.00 0.00 H new ATOM 803 N LEU A 50 31.625 0.350 -3.679 1.00 0.00 N ATOM 804 CA LEU A 50 32.665 -0.057 -4.669 1.00 0.00 C ATOM 805 C LEU A 50 32.271 0.414 -6.072 1.00 0.00 C ATOM 806 O LEU A 50 33.098 0.866 -6.841 1.00 0.00 O ATOM 807 CB LEU A 50 32.702 -1.587 -4.605 1.00 0.00 C ATOM 808 CG LEU A 50 34.144 -2.057 -4.401 1.00 0.00 C ATOM 809 CD1 LEU A 50 34.159 -3.569 -4.170 1.00 0.00 C ATOM 810 CD2 LEU A 50 34.970 -1.725 -5.646 1.00 0.00 C ATOM 0 H LEU A 50 31.057 -0.412 -3.309 1.00 0.00 H new ATOM 0 HA LEU A 50 33.638 0.381 -4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 50 32.074 -1.942 -3.788 1.00 0.00 H new ATOM 0 HB3 LEU A 50 32.298 -2.010 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 50 34.571 -1.552 -3.535 1.00 0.00 H new ATOM 0 HD11 LEU A 50 35.186 -3.905 -4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 50 33.570 -3.808 -3.284 1.00 0.00 H new ATOM 0 HD13 LEU A 50 33.732 -4.074 -5.036 1.00 0.00 H new ATOM 0 HD21 LEU A 50 35.997 -2.060 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 50 34.542 -2.231 -6.512 1.00 0.00 H new ATOM 0 HD23 LEU A 50 34.959 -0.648 -5.813 1.00 0.00 H new ATOM 822 N GLN A 51 31.013 0.311 -6.411 1.00 0.00 N ATOM 823 CA GLN A 51 30.563 0.753 -7.764 1.00 0.00 C ATOM 824 C GLN A 51 30.661 2.276 -7.884 1.00 0.00 C ATOM 825 O GLN A 51 31.177 2.798 -8.853 1.00 0.00 O ATOM 826 CB GLN A 51 29.105 0.299 -7.866 1.00 0.00 C ATOM 827 CG GLN A 51 29.030 -1.012 -8.651 1.00 0.00 C ATOM 828 CD GLN A 51 27.581 -1.280 -9.062 1.00 0.00 C ATOM 829 OE1 GLN A 51 27.160 -0.893 -10.134 1.00 0.00 O ATOM 830 NE2 GLN A 51 26.795 -1.931 -8.249 1.00 0.00 N ATOM 0 H GLN A 51 30.278 -0.060 -5.810 1.00 0.00 H new ATOM 0 HA GLN A 51 31.177 0.332 -8.560 1.00 0.00 H new ATOM 0 HB2 GLN A 51 28.685 0.162 -6.869 1.00 0.00 H new ATOM 0 HB3 GLN A 51 28.509 1.066 -8.361 1.00 0.00 H new ATOM 0 HG2 GLN A 51 29.665 -0.955 -9.535 1.00 0.00 H new ATOM 0 HG3 GLN A 51 29.404 -1.835 -8.042 1.00 0.00 H new ATOM 0 HE21 GLN A 51 27.148 -2.256 -7.349 1.00 0.00 H new ATOM 0 HE22 GLN A 51 25.827 -2.115 -8.513 1.00 0.00 H new ATOM 839 N GLU A 52 30.171 2.989 -6.906 1.00 0.00 N ATOM 840 CA GLU A 52 30.236 4.480 -6.962 1.00 0.00 C ATOM 841 C GLU A 52 31.694 4.945 -6.993 1.00 0.00 C ATOM 842 O GLU A 52 32.029 5.931 -7.621 1.00 0.00 O ATOM 843 CB GLU A 52 29.548 4.958 -5.683 1.00 0.00 C ATOM 844 CG GLU A 52 29.085 6.405 -5.861 1.00 0.00 C ATOM 845 CD GLU A 52 27.781 6.623 -5.093 1.00 0.00 C ATOM 846 OE1 GLU A 52 26.739 6.273 -5.624 1.00 0.00 O ATOM 847 OE2 GLU A 52 27.844 7.136 -3.988 1.00 0.00 O ATOM 0 H GLU A 52 29.729 2.605 -6.071 1.00 0.00 H new ATOM 0 HA GLU A 52 29.756 4.880 -7.855 1.00 0.00 H new ATOM 0 HB2 GLU A 52 28.696 4.318 -5.455 1.00 0.00 H new ATOM 0 HB3 GLU A 52 30.235 4.886 -4.840 1.00 0.00 H new ATOM 0 HG2 GLU A 52 29.851 7.090 -5.499 1.00 0.00 H new ATOM 0 HG3 GLU A 52 28.937 6.623 -6.919 1.00 0.00 H new ATOM 854 N ALA A 53 32.564 4.240 -6.320 1.00 0.00 N ATOM 855 CA ALA A 53 34.002 4.640 -6.308 1.00 0.00 C ATOM 856 C ALA A 53 34.635 4.383 -7.678 1.00 0.00 C ATOM 857 O ALA A 53 35.442 5.157 -8.154 1.00 0.00 O ATOM 858 CB ALA A 53 34.653 3.756 -5.243 1.00 0.00 C ATOM 0 H ALA A 53 32.342 3.405 -5.778 1.00 0.00 H new ATOM 0 HA ALA A 53 34.132 5.700 -6.092 1.00 0.00 H new ATOM 0 HB1 ALA A 53 35.715 3.991 -5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 53 34.178 3.938 -4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 53 34.531 2.708 -5.516 1.00 0.00 H new ATOM 864 N GLU A 54 34.273 3.301 -8.315 1.00 0.00 N ATOM 865 CA GLU A 54 34.852 2.993 -9.655 1.00 0.00 C ATOM 866 C GLU A 54 34.306 3.967 -10.704 1.00 0.00 C ATOM 867 O GLU A 54 34.978 4.306 -11.658 1.00 0.00 O ATOM 868 CB GLU A 54 34.404 1.565 -9.965 1.00 0.00 C ATOM 869 CG GLU A 54 35.532 0.589 -9.624 1.00 0.00 C ATOM 870 CD GLU A 54 36.545 0.557 -10.770 1.00 0.00 C ATOM 871 OE1 GLU A 54 36.157 0.194 -11.868 1.00 0.00 O ATOM 872 OE2 GLU A 54 37.692 0.899 -10.529 1.00 0.00 O ATOM 0 H GLU A 54 33.602 2.617 -7.965 1.00 0.00 H new ATOM 0 HA GLU A 54 35.938 3.089 -9.666 1.00 0.00 H new ATOM 0 HB2 GLU A 54 33.511 1.320 -9.390 1.00 0.00 H new ATOM 0 HB3 GLU A 54 34.139 1.477 -11.019 1.00 0.00 H new ATOM 0 HG2 GLU A 54 36.023 0.893 -8.699 1.00 0.00 H new ATOM 0 HG3 GLU A 54 35.126 -0.408 -9.456 1.00 0.00 H new ATOM 879 N LYS A 55 33.092 4.418 -10.532 1.00 0.00 N ATOM 880 CA LYS A 55 32.500 5.371 -11.517 1.00 0.00 C ATOM 881 C LYS A 55 33.143 6.753 -11.369 1.00 0.00 C ATOM 882 O LYS A 55 33.313 7.475 -12.332 1.00 0.00 O ATOM 883 CB LYS A 55 31.013 5.432 -11.170 1.00 0.00 C ATOM 884 CG LYS A 55 30.201 5.696 -12.440 1.00 0.00 C ATOM 885 CD LYS A 55 28.870 6.353 -12.069 1.00 0.00 C ATOM 886 CE LYS A 55 27.796 5.937 -13.077 1.00 0.00 C ATOM 887 NZ LYS A 55 26.519 6.455 -12.512 1.00 0.00 N ATOM 0 H LYS A 55 32.484 4.168 -9.752 1.00 0.00 H new ATOM 0 HA LYS A 55 32.664 5.053 -12.547 1.00 0.00 H new ATOM 0 HB2 LYS A 55 30.697 4.495 -10.712 1.00 0.00 H new ATOM 0 HB3 LYS A 55 30.832 6.220 -10.440 1.00 0.00 H new ATOM 0 HG2 LYS A 55 30.762 6.343 -13.115 1.00 0.00 H new ATOM 0 HG3 LYS A 55 30.021 4.761 -12.970 1.00 0.00 H new ATOM 0 HD2 LYS A 55 28.574 6.056 -11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 55 28.977 7.438 -12.063 1.00 0.00 H new ATOM 0 HE2 LYS A 55 27.993 6.361 -14.062 1.00 0.00 H new ATOM 0 HE3 LYS A 55 27.765 4.854 -13.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 25.733 6.209 -13.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 26.355 6.029 -11.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 26.576 7.489 -12.416 1.00 0.00 H new ATOM 901 N THR A 56 33.502 7.125 -10.168 1.00 0.00 N ATOM 902 CA THR A 56 34.135 8.460 -9.956 1.00 0.00 C ATOM 903 C THR A 56 35.568 8.455 -10.493 1.00 0.00 C ATOM 904 O THR A 56 35.993 9.375 -11.164 1.00 0.00 O ATOM 905 CB THR A 56 34.130 8.667 -8.440 1.00 0.00 C ATOM 906 OG1 THR A 56 32.800 8.555 -7.954 1.00 0.00 O ATOM 907 CG2 THR A 56 34.682 10.054 -8.111 1.00 0.00 C ATOM 0 H THR A 56 33.384 6.562 -9.325 1.00 0.00 H new ATOM 0 HA THR A 56 33.603 9.257 -10.476 1.00 0.00 H new ATOM 0 HB THR A 56 34.755 7.910 -7.967 1.00 0.00 H new ATOM 0 HG1 THR A 56 32.589 7.612 -7.792 1.00 0.00 H new ATOM 0 HG21 THR A 56 34.678 10.200 -7.031 1.00 0.00 H new ATOM 0 HG22 THR A 56 35.703 10.137 -8.485 1.00 0.00 H new ATOM 0 HG23 THR A 56 34.060 10.815 -8.583 1.00 0.00 H new