USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 180:sc= -5.26 USER MOD Set 1.2: A 19 SER OG : rot -104:sc= 0.453 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= 0.41 USER MOD Set 1.4: A 30 CYS SG : rot 41:sc= -0.0942 USER MOD Set 1.5: A 34 HIS : no HD1:sc= -26.8! C(o=-31!,f=-32!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -16:sc= 0.986 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 74:sc= 0.67 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -3.4! C(o=-3.4!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.497 -6.195 -6.064 1.00 0.00 N ATOM 114 CA LYS A 11 66.722 -5.452 -5.842 1.00 0.00 C ATOM 115 C LYS A 11 67.557 -6.095 -4.748 1.00 0.00 C ATOM 116 O LYS A 11 67.302 -7.230 -4.340 1.00 0.00 O ATOM 117 CB LYS A 11 66.410 -3.989 -5.496 1.00 0.00 C ATOM 118 CG LYS A 11 65.173 -3.451 -6.194 1.00 0.00 C ATOM 119 CD LYS A 11 65.177 -1.927 -6.248 1.00 0.00 C ATOM 120 CE LYS A 11 65.227 -1.407 -7.680 1.00 0.00 C ATOM 121 NZ LYS A 11 66.553 -0.815 -8.016 1.00 0.00 N ATOM 0 HA LYS A 11 67.302 -5.472 -6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.277 -3.900 -4.418 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.266 -3.370 -5.764 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.123 -3.851 -7.207 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.281 -3.795 -5.671 1.00 0.00 H new ATOM 0 HD2 LYS A 11 64.284 -1.544 -5.754 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.035 -1.547 -5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.010 -2.223 -8.369 1.00 0.00 H new ATOM 0 HE3 LYS A 11 64.449 -0.656 -7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 66.542 -0.474 -8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 66.750 -0.019 -7.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 67.293 -1.538 -7.908 1.00 0.00 H new ATOM 135 N THR A 12 68.562 -5.367 -4.287 1.00 0.00 N ATOM 136 CA THR A 12 69.455 -5.864 -3.244 1.00 0.00 C ATOM 137 C THR A 12 69.583 -4.885 -2.079 1.00 0.00 C ATOM 138 O THR A 12 70.358 -5.121 -1.151 1.00 0.00 O ATOM 139 CB THR A 12 70.832 -6.131 -3.838 1.00 0.00 C ATOM 140 OG1 THR A 12 71.762 -6.441 -2.818 1.00 0.00 O ATOM 141 CG2 THR A 12 71.389 -4.965 -4.626 1.00 0.00 C ATOM 0 H THR A 12 68.783 -4.428 -4.617 1.00 0.00 H new ATOM 0 HA THR A 12 69.025 -6.786 -2.854 1.00 0.00 H new ATOM 0 HB THR A 12 70.692 -6.970 -4.520 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.396 -6.174 -1.949 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.371 -5.227 -5.019 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.718 -4.731 -5.453 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.479 -4.096 -3.975 1.00 0.00 H new ATOM 149 N GLU A 13 68.849 -3.776 -2.140 1.00 0.00 N ATOM 150 CA GLU A 13 68.917 -2.762 -1.105 1.00 0.00 C ATOM 151 C GLU A 13 67.959 -3.047 0.060 1.00 0.00 C ATOM 152 O GLU A 13 67.334 -4.104 0.112 1.00 0.00 O ATOM 153 CB GLU A 13 68.626 -1.395 -1.706 1.00 0.00 C ATOM 154 CG GLU A 13 69.840 -0.488 -1.810 1.00 0.00 C ATOM 155 CD GLU A 13 69.762 0.465 -2.984 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.353 0.029 -4.076 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.120 1.652 -2.807 1.00 0.00 O ATOM 0 H GLU A 13 68.201 -3.562 -2.898 1.00 0.00 H new ATOM 0 HA GLU A 13 69.927 -2.778 -0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.202 -1.531 -2.701 1.00 0.00 H new ATOM 0 HB3 GLU A 13 67.867 -0.899 -1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 13 69.939 0.086 -0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.738 -1.099 -1.903 1.00 0.00 H new ATOM 164 N LEU A 14 67.871 -2.095 0.997 1.00 0.00 N ATOM 165 CA LEU A 14 67.013 -2.234 2.173 1.00 0.00 C ATOM 166 C LEU A 14 66.872 -0.935 2.949 1.00 0.00 C ATOM 167 O LEU A 14 67.732 -0.059 2.898 1.00 0.00 O ATOM 168 CB LEU A 14 67.550 -3.292 3.141 1.00 0.00 C ATOM 169 CG LEU A 14 69.065 -3.335 3.347 1.00 0.00 C ATOM 170 CD1 LEU A 14 69.693 -4.285 2.352 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.693 -1.943 3.271 1.00 0.00 C ATOM 0 H LEU A 14 68.388 -1.216 0.960 1.00 0.00 H new ATOM 0 HA LEU A 14 66.040 -2.532 1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.080 -3.134 4.112 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.228 -4.271 2.787 1.00 0.00 H new ATOM 0 HG LEU A 14 69.261 -3.706 4.353 1.00 0.00 H new ATOM 0 HD11 LEU A 14 70.772 -4.311 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.283 -5.285 2.494 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.478 -3.945 1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 14 70.770 -2.021 3.423 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.495 -1.508 2.292 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.263 -1.307 4.044 1.00 0.00 H new ATOM 183 N CYS A 15 65.779 -0.845 3.697 1.00 0.00 N ATOM 184 CA CYS A 15 65.492 0.309 4.522 1.00 0.00 C ATOM 185 C CYS A 15 66.449 0.341 5.714 1.00 0.00 C ATOM 186 O CYS A 15 66.107 -0.126 6.801 1.00 0.00 O ATOM 187 CB CYS A 15 64.022 0.241 4.989 1.00 0.00 C ATOM 188 SG CYS A 15 63.264 1.833 5.489 1.00 0.00 S ATOM 0 H CYS A 15 65.068 -1.575 3.745 1.00 0.00 H new ATOM 0 HA CYS A 15 65.635 1.226 3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.425 -0.186 4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.960 -0.448 5.831 1.00 0.00 H new ATOM 0 HG CYS A 15 62.033 1.631 5.855 1.00 0.00 H new ATOM 193 N ARG A 16 67.653 0.895 5.511 1.00 0.00 N ATOM 194 CA ARG A 16 68.648 0.962 6.567 1.00 0.00 C ATOM 195 C ARG A 16 68.240 1.959 7.663 1.00 0.00 C ATOM 196 O ARG A 16 67.461 1.629 8.558 1.00 0.00 O ATOM 197 CB ARG A 16 70.022 1.333 5.974 1.00 0.00 C ATOM 198 CG ARG A 16 70.951 0.148 5.774 1.00 0.00 C ATOM 199 CD ARG A 16 71.125 -0.634 7.063 1.00 0.00 C ATOM 200 NE ARG A 16 72.425 -0.381 7.679 1.00 0.00 N ATOM 201 CZ ARG A 16 73.439 -1.244 7.668 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.324 -2.417 7.060 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.582 -0.924 8.261 1.00 0.00 N ATOM 0 H ARG A 16 67.952 1.300 4.624 1.00 0.00 H new ATOM 0 HA ARG A 16 68.717 -0.022 7.032 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.870 1.828 5.015 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.507 2.054 6.632 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.550 -0.506 5.000 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.922 0.498 5.424 1.00 0.00 H new ATOM 0 HD2 ARG A 16 70.333 -0.364 7.762 1.00 0.00 H new ATOM 0 HD3 ARG A 16 71.021 -1.700 6.859 1.00 0.00 H new ATOM 0 HE ARG A 16 72.565 0.514 8.148 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.452 -2.666 6.594 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.108 -3.070 7.058 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.681 -0.020 8.723 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.361 -1.582 8.255 1.00 0.00 H new ATOM 217 N THR A 17 68.775 3.176 7.585 1.00 0.00 N ATOM 218 CA THR A 17 68.478 4.230 8.546 1.00 0.00 C ATOM 219 C THR A 17 67.156 4.907 8.193 1.00 0.00 C ATOM 220 O THR A 17 66.518 5.560 9.015 1.00 0.00 O ATOM 221 CB THR A 17 69.610 5.260 8.556 1.00 0.00 C ATOM 222 OG1 THR A 17 69.426 6.215 9.591 1.00 0.00 O ATOM 223 CG2 THR A 17 69.735 6.016 7.251 1.00 0.00 C ATOM 0 H THR A 17 69.427 3.457 6.852 1.00 0.00 H new ATOM 0 HA THR A 17 68.391 3.789 9.539 1.00 0.00 H new ATOM 0 HB THR A 17 70.520 4.683 8.718 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.164 6.860 9.576 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.555 6.731 7.322 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.934 5.314 6.441 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.806 6.549 7.049 1.00 0.00 H new ATOM 231 N TYR A 18 66.770 4.730 6.945 1.00 0.00 N ATOM 232 CA TYR A 18 65.565 5.286 6.384 1.00 0.00 C ATOM 233 C TYR A 18 64.329 4.998 7.243 1.00 0.00 C ATOM 234 O TYR A 18 63.546 5.898 7.544 1.00 0.00 O ATOM 235 CB TYR A 18 65.405 4.658 5.011 1.00 0.00 C ATOM 236 CG TYR A 18 66.367 5.188 3.963 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.700 5.461 4.255 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.926 5.461 2.683 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.553 5.972 3.296 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.765 5.979 1.727 1.00 0.00 C ATOM 241 CZ TYR A 18 68.078 6.232 2.035 1.00 0.00 C ATOM 242 OH TYR A 18 68.915 6.757 1.079 1.00 0.00 O ATOM 0 H TYR A 18 67.307 4.177 6.276 1.00 0.00 H new ATOM 0 HA TYR A 18 65.648 6.372 6.334 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.541 3.580 5.100 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.384 4.823 4.666 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.075 5.270 5.250 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.896 5.262 2.427 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.588 6.166 3.537 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.392 6.187 0.735 1.00 0.00 H new ATOM 0 HH TYR A 18 68.420 6.879 0.242 1.00 0.00 H new ATOM 252 N SER A 19 64.144 3.728 7.588 1.00 0.00 N ATOM 253 CA SER A 19 62.988 3.287 8.367 1.00 0.00 C ATOM 254 C SER A 19 62.781 4.104 9.629 1.00 0.00 C ATOM 255 O SER A 19 61.651 4.305 10.074 1.00 0.00 O ATOM 256 CB SER A 19 63.130 1.813 8.723 1.00 0.00 C ATOM 257 OG SER A 19 64.488 1.415 8.679 1.00 0.00 O ATOM 0 H SER A 19 64.787 2.977 7.338 1.00 0.00 H new ATOM 0 HA SER A 19 62.109 3.437 7.741 1.00 0.00 H new ATOM 0 HB2 SER A 19 62.726 1.634 9.719 1.00 0.00 H new ATOM 0 HB3 SER A 19 62.546 1.208 8.029 1.00 0.00 H new ATOM 0 HG SER A 19 64.650 0.894 7.865 1.00 0.00 H new ATOM 263 N GLU A 20 63.868 4.568 10.202 1.00 0.00 N ATOM 264 CA GLU A 20 63.802 5.361 11.419 1.00 0.00 C ATOM 265 C GLU A 20 63.159 6.722 11.155 1.00 0.00 C ATOM 266 O GLU A 20 62.365 7.207 11.956 1.00 0.00 O ATOM 267 CB GLU A 20 65.201 5.542 12.009 1.00 0.00 C ATOM 268 CG GLU A 20 65.257 5.288 13.506 1.00 0.00 C ATOM 269 CD GLU A 20 66.647 5.467 14.087 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.445 4.506 14.026 1.00 0.00 O ATOM 271 OE2 GLU A 20 66.938 6.562 14.610 1.00 0.00 O ATOM 0 H GLU A 20 64.812 4.412 9.848 1.00 0.00 H new ATOM 0 HA GLU A 20 63.180 4.827 12.138 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.891 4.864 11.506 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.545 6.556 11.806 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.569 5.967 14.010 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.912 4.274 13.710 1.00 0.00 H new ATOM 278 N SER A 21 63.516 7.325 10.024 1.00 0.00 N ATOM 279 CA SER A 21 62.987 8.637 9.625 1.00 0.00 C ATOM 280 C SER A 21 63.916 9.311 8.614 1.00 0.00 C ATOM 281 O SER A 21 63.854 10.524 8.418 1.00 0.00 O ATOM 282 CB SER A 21 62.804 9.559 10.840 1.00 0.00 C ATOM 283 OG SER A 21 61.452 9.588 11.267 1.00 0.00 O ATOM 0 H SER A 21 64.176 6.925 9.358 1.00 0.00 H new ATOM 0 HA SER A 21 62.014 8.467 9.164 1.00 0.00 H new ATOM 0 HB2 SER A 21 63.438 9.217 11.658 1.00 0.00 H new ATOM 0 HB3 SER A 21 63.129 10.568 10.586 1.00 0.00 H new ATOM 0 HG SER A 21 61.234 8.747 11.720 1.00 0.00 H new ATOM 289 N GLY A 22 64.781 8.519 7.980 1.00 0.00 N ATOM 290 CA GLY A 22 65.716 9.047 7.015 1.00 0.00 C ATOM 291 C GLY A 22 65.056 9.646 5.792 1.00 0.00 C ATOM 292 O GLY A 22 64.778 10.846 5.746 1.00 0.00 O ATOM 0 H GLY A 22 64.845 7.511 8.125 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.329 9.809 7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.388 8.249 6.700 1.00 0.00 H new ATOM 296 N ARG A 23 64.861 8.816 4.783 1.00 0.00 N ATOM 297 CA ARG A 23 64.280 9.260 3.519 1.00 0.00 C ATOM 298 C ARG A 23 63.193 8.330 3.030 1.00 0.00 C ATOM 299 O ARG A 23 62.061 8.730 2.764 1.00 0.00 O ATOM 300 CB ARG A 23 65.374 9.296 2.454 1.00 0.00 C ATOM 301 CG ARG A 23 64.925 9.770 1.077 1.00 0.00 C ATOM 302 CD ARG A 23 65.447 8.839 -0.013 1.00 0.00 C ATOM 303 NE ARG A 23 65.307 9.410 -1.351 1.00 0.00 N ATOM 304 CZ ARG A 23 66.151 9.170 -2.353 1.00 0.00 C ATOM 305 NH1 ARG A 23 67.175 8.339 -2.194 1.00 0.00 N ATOM 306 NH2 ARG A 23 65.962 9.757 -3.526 1.00 0.00 N ATOM 0 H ARG A 23 65.097 7.824 4.811 1.00 0.00 H new ATOM 0 HA ARG A 23 63.845 10.245 3.690 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.175 9.948 2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.796 8.296 2.356 1.00 0.00 H new ATOM 0 HG2 ARG A 23 63.836 9.809 1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.287 10.783 0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.497 8.617 0.176 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.908 7.893 0.033 1.00 0.00 H new ATOM 0 HE ARG A 23 64.516 10.029 -1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.322 7.876 -1.297 1.00 0.00 H new ATOM 0 HH12 ARG A 23 67.814 8.163 -2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 23 65.173 10.390 -3.658 1.00 0.00 H new ATOM 0 HH22 ARG A 23 66.606 9.576 -4.296 1.00 0.00 H new ATOM 320 N CYS A 24 63.596 7.094 2.880 1.00 0.00 N ATOM 321 CA CYS A 24 62.740 6.033 2.366 1.00 0.00 C ATOM 322 C CYS A 24 62.539 6.254 0.872 1.00 0.00 C ATOM 323 O CYS A 24 61.524 6.814 0.444 1.00 0.00 O ATOM 324 CB CYS A 24 61.388 5.974 3.074 1.00 0.00 C ATOM 325 SG CYS A 24 61.296 4.813 4.487 1.00 0.00 S ATOM 0 H CYS A 24 64.539 6.783 3.112 1.00 0.00 H new ATOM 0 HA CYS A 24 63.231 5.078 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.138 6.974 3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.627 5.695 2.346 1.00 0.00 H new ATOM 0 HG CYS A 24 60.104 4.853 5.005 1.00 0.00 H new ATOM 330 N ARG A 25 63.543 5.848 0.093 1.00 0.00 N ATOM 331 CA ARG A 25 63.532 6.023 -1.359 1.00 0.00 C ATOM 332 C ARG A 25 62.238 5.501 -2.003 1.00 0.00 C ATOM 333 O ARG A 25 61.912 5.852 -3.134 1.00 0.00 O ATOM 334 CB ARG A 25 64.778 5.364 -1.967 1.00 0.00 C ATOM 335 CG ARG A 25 64.771 5.309 -3.484 1.00 0.00 C ATOM 336 CD ARG A 25 64.761 6.707 -4.077 1.00 0.00 C ATOM 337 NE ARG A 25 64.561 6.686 -5.522 1.00 0.00 N ATOM 338 CZ ARG A 25 65.512 6.954 -6.413 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.748 7.247 -6.024 1.00 0.00 N ATOM 340 NH2 ARG A 25 65.226 6.920 -7.705 1.00 0.00 N ATOM 0 H ARG A 25 64.382 5.391 0.449 1.00 0.00 H new ATOM 0 HA ARG A 25 63.559 7.092 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.662 5.910 -1.638 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.866 4.350 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.648 4.767 -3.836 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.896 4.758 -3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 25 63.970 7.293 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.704 7.205 -3.849 1.00 0.00 H new ATOM 0 HE ARG A 25 63.632 6.451 -5.872 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.978 7.269 -5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 25 67.467 7.450 -6.719 1.00 0.00 H new ATOM 0 HH21 ARG A 25 64.281 6.689 -8.012 1.00 0.00 H new ATOM 0 HH22 ARG A 25 65.950 7.124 -8.393 1.00 0.00 H new ATOM 354 N TYR A 26 61.502 4.684 -1.265 1.00 0.00 N ATOM 355 CA TYR A 26 60.229 4.134 -1.716 1.00 0.00 C ATOM 356 C TYR A 26 59.248 4.109 -0.546 1.00 0.00 C ATOM 357 O TYR A 26 58.600 3.100 -0.287 1.00 0.00 O ATOM 358 CB TYR A 26 60.418 2.717 -2.258 1.00 0.00 C ATOM 359 CG TYR A 26 61.185 2.646 -3.562 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.944 3.557 -4.578 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.142 1.661 -3.777 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.637 3.494 -5.773 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.837 1.592 -4.966 1.00 0.00 C ATOM 364 CZ TYR A 26 62.583 2.509 -5.962 1.00 0.00 C ATOM 365 OH TYR A 26 63.275 2.442 -7.149 1.00 0.00 O ATOM 0 H TYR A 26 61.772 4.381 -0.329 1.00 0.00 H new ATOM 0 HA TYR A 26 59.836 4.762 -2.516 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.940 2.121 -1.510 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.438 2.261 -2.401 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.203 4.329 -4.434 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.344 0.938 -3.000 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.438 4.213 -6.554 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.578 0.821 -5.116 1.00 0.00 H new ATOM 0 HH TYR A 26 63.904 1.691 -7.119 1.00 0.00 H new ATOM 375 N GLY A 27 59.125 5.246 0.143 1.00 0.00 N ATOM 376 CA GLY A 27 58.228 5.354 1.287 1.00 0.00 C ATOM 377 C GLY A 27 56.922 4.602 1.126 1.00 0.00 C ATOM 378 O GLY A 27 56.201 4.780 0.145 1.00 0.00 O ATOM 0 H GLY A 27 59.636 6.102 -0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.742 4.982 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.009 6.407 1.464 1.00 0.00 H new ATOM 382 N ALA A 28 56.638 3.742 2.107 1.00 0.00 N ATOM 383 CA ALA A 28 55.426 2.920 2.119 1.00 0.00 C ATOM 384 C ALA A 28 55.466 1.816 1.063 1.00 0.00 C ATOM 385 O ALA A 28 54.659 0.886 1.096 1.00 0.00 O ATOM 386 CB ALA A 28 54.186 3.785 1.937 1.00 0.00 C ATOM 0 H ALA A 28 57.242 3.596 2.916 1.00 0.00 H new ATOM 0 HA ALA A 28 55.379 2.435 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.297 3.154 1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.127 4.511 2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.245 4.310 0.984 1.00 0.00 H new ATOM 392 N LYS A 29 56.396 1.931 0.128 1.00 0.00 N ATOM 393 CA LYS A 29 56.550 0.975 -0.937 1.00 0.00 C ATOM 394 C LYS A 29 57.984 0.478 -1.030 1.00 0.00 C ATOM 395 O LYS A 29 58.398 -0.045 -2.065 1.00 0.00 O ATOM 396 CB LYS A 29 56.159 1.620 -2.257 1.00 0.00 C ATOM 397 CG LYS A 29 55.585 0.628 -3.230 1.00 0.00 C ATOM 398 CD LYS A 29 54.207 1.046 -3.720 1.00 0.00 C ATOM 399 CE LYS A 29 53.126 0.717 -2.700 1.00 0.00 C ATOM 400 NZ LYS A 29 52.357 -0.503 -3.076 1.00 0.00 N ATOM 0 H LYS A 29 57.066 2.699 0.094 1.00 0.00 H new ATOM 0 HA LYS A 29 55.903 0.124 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.429 2.408 -2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.034 2.095 -2.700 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.257 0.524 -4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.520 -0.351 -2.755 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.202 2.117 -3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.986 0.541 -4.661 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.583 0.570 -1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 29 52.444 1.562 -2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.631 -0.692 -2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.899 -0.354 -3.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 53.003 -1.315 -3.138 1.00 0.00 H new ATOM 414 N CYS A 30 58.757 0.679 0.033 1.00 0.00 N ATOM 415 CA CYS A 30 60.160 0.290 0.018 1.00 0.00 C ATOM 416 C CYS A 30 60.418 -1.147 0.436 1.00 0.00 C ATOM 417 O CYS A 30 60.378 -1.490 1.620 1.00 0.00 O ATOM 418 CB CYS A 30 60.985 1.219 0.897 1.00 0.00 C ATOM 419 SG CYS A 30 60.472 1.267 2.650 1.00 0.00 S ATOM 0 H CYS A 30 58.440 1.104 0.904 1.00 0.00 H new ATOM 0 HA CYS A 30 60.464 0.373 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.030 0.912 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.929 2.228 0.489 1.00 0.00 H new ATOM 0 HG CYS A 30 60.177 0.065 3.049 1.00 0.00 H new ATOM 424 N GLN A 31 60.757 -1.957 -0.553 1.00 0.00 N ATOM 425 CA GLN A 31 61.116 -3.336 -0.341 1.00 0.00 C ATOM 426 C GLN A 31 62.633 -3.452 -0.453 1.00 0.00 C ATOM 427 O GLN A 31 63.238 -4.421 0.002 1.00 0.00 O ATOM 428 CB GLN A 31 60.422 -4.235 -1.360 1.00 0.00 C ATOM 429 CG GLN A 31 59.949 -3.512 -2.607 1.00 0.00 C ATOM 430 CD GLN A 31 61.107 -3.058 -3.468 1.00 0.00 C ATOM 431 OE1 GLN A 31 61.885 -2.196 -3.060 1.00 0.00 O ATOM 432 NE2 GLN A 31 61.268 -3.677 -4.630 1.00 0.00 N ATOM 0 H GLN A 31 60.789 -1.667 -1.530 1.00 0.00 H new ATOM 0 HA GLN A 31 60.793 -3.661 0.648 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.108 -5.030 -1.653 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.566 -4.712 -0.883 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.303 -4.171 -3.186 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.349 -2.648 -2.321 1.00 0.00 H new ATOM 0 HE21 GLN A 31 60.597 -4.386 -4.928 1.00 0.00 H new ATOM 0 HE22 GLN A 31 62.063 -3.445 -5.226 1.00 0.00 H new ATOM 441 N PHE A 32 63.236 -2.420 -1.045 1.00 0.00 N ATOM 442 CA PHE A 32 64.677 -2.351 -1.219 1.00 0.00 C ATOM 443 C PHE A 32 65.121 -0.885 -1.298 1.00 0.00 C ATOM 444 O PHE A 32 64.618 -0.044 -0.553 1.00 0.00 O ATOM 445 CB PHE A 32 65.106 -3.111 -2.474 1.00 0.00 C ATOM 446 CG PHE A 32 64.825 -4.580 -2.431 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.626 -5.086 -2.896 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.779 -5.463 -1.954 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.379 -6.443 -2.886 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.539 -6.822 -1.937 1.00 0.00 C ATOM 451 CZ PHE A 32 64.336 -7.314 -2.405 1.00 0.00 C ATOM 0 H PHE A 32 62.735 -1.612 -1.415 1.00 0.00 H new ATOM 0 HA PHE A 32 65.158 -2.820 -0.360 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.597 -2.681 -3.337 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.175 -2.962 -2.627 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.872 -4.410 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.723 -5.084 -1.591 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.438 -6.824 -3.254 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.290 -7.499 -1.559 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.145 -8.377 -2.395 1.00 0.00 H new ATOM 461 N ALA A 33 66.051 -0.573 -2.200 1.00 0.00 N ATOM 462 CA ALA A 33 66.531 0.792 -2.351 1.00 0.00 C ATOM 463 C ALA A 33 66.968 1.371 -1.011 1.00 0.00 C ATOM 464 O ALA A 33 67.259 0.630 -0.076 1.00 0.00 O ATOM 465 CB ALA A 33 65.439 1.636 -2.985 1.00 0.00 C ATOM 0 H ALA A 33 66.483 -1.247 -2.833 1.00 0.00 H new ATOM 0 HA ALA A 33 67.406 0.795 -3.001 1.00 0.00 H new ATOM 0 HB1 ALA A 33 65.792 2.661 -3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.184 1.227 -3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.555 1.627 -2.347 1.00 0.00 H new ATOM 471 N HIS A 34 67.008 2.694 -0.935 1.00 0.00 N ATOM 472 CA HIS A 34 67.386 3.408 0.287 1.00 0.00 C ATOM 473 C HIS A 34 68.924 3.551 0.465 1.00 0.00 C ATOM 474 O HIS A 34 69.651 3.701 -0.516 1.00 0.00 O ATOM 475 CB HIS A 34 66.764 2.730 1.511 1.00 0.00 C ATOM 476 CG HIS A 34 65.293 2.887 1.660 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.377 3.146 0.661 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.597 2.854 2.797 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.171 3.266 1.253 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.277 3.082 2.551 1.00 0.00 N ATOM 0 H HIS A 34 66.780 3.308 -1.717 1.00 0.00 H new ATOM 0 HA HIS A 34 66.994 4.420 0.191 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.994 1.665 1.469 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.245 3.126 2.406 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.020 2.672 3.774 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.249 3.483 0.734 1.00 0.00 H new ATOM 0 HE2 HIS A 34 62.522 3.105 3.236 1.00 0.00 H new ATOM 488 N GLY A 35 69.407 3.538 1.734 1.00 0.00 N ATOM 489 CA GLY A 35 70.818 3.698 2.028 1.00 0.00 C ATOM 490 C GLY A 35 71.700 2.623 1.440 1.00 0.00 C ATOM 491 O GLY A 35 71.586 2.279 0.261 1.00 0.00 O ATOM 0 H GLY A 35 68.821 3.417 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 35 71.148 4.667 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.953 3.711 3.110 1.00 0.00 H new ATOM 495 N LEU A 36 72.583 2.100 2.292 1.00 0.00 N ATOM 496 CA LEU A 36 73.530 1.050 1.916 1.00 0.00 C ATOM 497 C LEU A 36 72.901 0.049 0.946 1.00 0.00 C ATOM 498 O LEU A 36 73.160 0.089 -0.259 1.00 0.00 O ATOM 499 CB LEU A 36 74.029 0.325 3.174 1.00 0.00 C ATOM 500 CG LEU A 36 75.325 -0.475 3.004 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.304 -0.143 4.115 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.041 -1.972 2.985 1.00 0.00 C ATOM 0 H LEU A 36 72.661 2.394 3.266 1.00 0.00 H new ATOM 0 HA LEU A 36 74.372 1.520 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.179 1.063 3.962 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.247 -0.352 3.516 1.00 0.00 H new ATOM 0 HG LEU A 36 75.770 -0.197 2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.219 -0.720 3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.539 0.921 4.087 1.00 0.00 H new ATOM 0 HD13 LEU A 36 75.859 -0.391 5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 36 75.976 -2.518 2.863 1.00 0.00 H new ATOM 0 HD22 LEU A 36 74.569 -2.265 3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.374 -2.205 2.155 1.00 0.00 H new ATOM 514 N GLY A 37 72.073 -0.844 1.478 1.00 0.00 N ATOM 515 CA GLY A 37 71.411 -1.840 0.657 1.00 0.00 C ATOM 516 C GLY A 37 72.351 -2.633 -0.223 1.00 0.00 C ATOM 517 O GLY A 37 71.941 -3.233 -1.216 1.00 0.00 O ATOM 0 H GLY A 37 71.848 -0.895 2.471 1.00 0.00 H new ATOM 0 HA2 GLY A 37 70.869 -2.528 1.305 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.671 -1.345 0.028 1.00 0.00 H new