USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=11 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 91:sc= -1.93 USER MOD Set 1.2: A 19 SER OG : rot -77:sc= 0.324 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= -0.106 USER MOD Set 1.4: A 30 CYS SG : rot 32:sc= 0.015 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -26.7! C(o=-28!,f=-36!) USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= -0.0236 (180deg=-0.558) USER MOD Single : A 12 THR OG1 : rot -9:sc= 0.972 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 180:sc= 0 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= 0 X(o=0,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.344 -5.709 -5.798 1.00 0.00 N ATOM 114 CA LYS A 11 66.678 -5.162 -5.713 1.00 0.00 C ATOM 115 C LYS A 11 67.497 -5.870 -4.647 1.00 0.00 C ATOM 116 O LYS A 11 67.127 -6.938 -4.161 1.00 0.00 O ATOM 117 CB LYS A 11 66.603 -3.664 -5.430 1.00 0.00 C ATOM 118 CG LYS A 11 65.478 -2.970 -6.181 1.00 0.00 C ATOM 119 CD LYS A 11 65.938 -1.662 -6.797 1.00 0.00 C ATOM 120 CE LYS A 11 66.651 -1.901 -8.115 1.00 0.00 C ATOM 121 NZ LYS A 11 68.133 -1.887 -7.953 1.00 0.00 N ATOM 0 HA LYS A 11 67.178 -5.320 -6.668 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.467 -3.509 -4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.552 -3.201 -5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.102 -3.629 -6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.649 -2.780 -5.500 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.079 -1.010 -6.957 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.606 -1.146 -6.107 1.00 0.00 H new ATOM 0 HE2 LYS A 11 66.340 -2.860 -8.528 1.00 0.00 H new ATOM 0 HE3 LYS A 11 66.356 -1.135 -8.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 68.578 -1.613 -8.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 68.395 -1.203 -7.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 68.461 -2.835 -7.679 1.00 0.00 H new ATOM 135 N THR A 12 68.619 -5.264 -4.299 1.00 0.00 N ATOM 136 CA THR A 12 69.520 -5.828 -3.301 1.00 0.00 C ATOM 137 C THR A 12 69.710 -4.898 -2.104 1.00 0.00 C ATOM 138 O THR A 12 70.477 -5.205 -1.192 1.00 0.00 O ATOM 139 CB THR A 12 70.870 -6.109 -3.940 1.00 0.00 C ATOM 140 OG1 THR A 12 71.816 -6.488 -2.962 1.00 0.00 O ATOM 141 CG2 THR A 12 71.434 -4.928 -4.699 1.00 0.00 C ATOM 0 H THR A 12 68.931 -4.377 -4.693 1.00 0.00 H new ATOM 0 HA THR A 12 69.071 -6.751 -2.935 1.00 0.00 H new ATOM 0 HB THR A 12 70.691 -6.918 -4.649 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.440 -6.341 -2.069 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.398 -5.199 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.747 -4.647 -5.497 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.564 -4.086 -4.019 1.00 0.00 H new ATOM 149 N GLU A 13 69.038 -3.753 -2.122 1.00 0.00 N ATOM 150 CA GLU A 13 69.170 -2.785 -1.059 1.00 0.00 C ATOM 151 C GLU A 13 68.296 -3.132 0.158 1.00 0.00 C ATOM 152 O GLU A 13 67.696 -4.201 0.210 1.00 0.00 O ATOM 153 CB GLU A 13 68.832 -1.399 -1.600 1.00 0.00 C ATOM 154 CG GLU A 13 70.053 -0.564 -1.961 1.00 0.00 C ATOM 155 CD GLU A 13 69.929 0.127 -3.308 1.00 0.00 C ATOM 156 OE1 GLU A 13 70.337 -0.475 -4.323 1.00 0.00 O ATOM 157 OE2 GLU A 13 69.434 1.273 -3.346 1.00 0.00 O ATOM 0 H GLU A 13 68.397 -3.479 -2.866 1.00 0.00 H new ATOM 0 HA GLU A 13 70.202 -2.799 -0.708 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.204 -1.508 -2.484 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.244 -0.862 -0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.213 0.188 -1.188 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.934 -1.205 -1.969 1.00 0.00 H new ATOM 164 N LEU A 14 68.249 -2.229 1.144 1.00 0.00 N ATOM 165 CA LEU A 14 67.463 -2.450 2.361 1.00 0.00 C ATOM 166 C LEU A 14 67.188 -1.145 3.105 1.00 0.00 C ATOM 167 O LEU A 14 68.004 -0.227 3.092 1.00 0.00 O ATOM 168 CB LEU A 14 68.160 -3.425 3.326 1.00 0.00 C ATOM 169 CG LEU A 14 69.691 -3.339 3.431 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.354 -4.278 2.441 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.186 -1.914 3.246 1.00 0.00 C ATOM 0 H LEU A 14 68.746 -1.339 1.122 1.00 0.00 H new ATOM 0 HA LEU A 14 66.519 -2.883 2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.744 -3.269 4.322 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.899 -4.440 3.027 1.00 0.00 H new ATOM 0 HG LEU A 14 69.970 -3.653 4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.437 -4.199 2.534 1.00 0.00 H new ATOM 0 HD12 LEU A 14 70.045 -5.303 2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.056 -4.008 1.428 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.273 -1.893 3.327 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.888 -1.550 2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.753 -1.275 4.016 1.00 0.00 H new ATOM 183 N CYS A 15 66.035 -1.081 3.766 1.00 0.00 N ATOM 184 CA CYS A 15 65.653 0.098 4.525 1.00 0.00 C ATOM 185 C CYS A 15 66.510 0.180 5.794 1.00 0.00 C ATOM 186 O CYS A 15 66.111 -0.307 6.852 1.00 0.00 O ATOM 187 CB CYS A 15 64.142 0.047 4.864 1.00 0.00 C ATOM 188 SG CYS A 15 63.409 1.600 5.518 1.00 0.00 S ATOM 0 H CYS A 15 65.350 -1.836 3.789 1.00 0.00 H new ATOM 0 HA CYS A 15 65.827 0.995 3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.597 -0.237 3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.981 -0.744 5.597 1.00 0.00 H new ATOM 0 HG CYS A 15 62.950 2.312 4.532 1.00 0.00 H new ATOM 193 N ARG A 16 67.702 0.785 5.679 1.00 0.00 N ATOM 194 CA ARG A 16 68.620 0.897 6.796 1.00 0.00 C ATOM 195 C ARG A 16 68.211 2.011 7.765 1.00 0.00 C ATOM 196 O ARG A 16 67.310 1.833 8.583 1.00 0.00 O ATOM 197 CB ARG A 16 70.041 1.126 6.266 1.00 0.00 C ATOM 198 CG ARG A 16 70.822 -0.162 6.090 1.00 0.00 C ATOM 199 CD ARG A 16 72.277 0.106 5.749 1.00 0.00 C ATOM 200 NE ARG A 16 73.140 -0.043 6.918 1.00 0.00 N ATOM 201 CZ ARG A 16 74.084 -0.977 7.039 1.00 0.00 C ATOM 202 NH1 ARG A 16 74.296 -1.855 6.065 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.813 -1.035 8.143 1.00 0.00 N ATOM 0 H ARG A 16 68.044 1.203 4.814 1.00 0.00 H new ATOM 0 HA ARG A 16 68.589 -0.035 7.360 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.987 1.645 5.309 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.578 1.779 6.953 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.765 -0.750 7.006 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.367 -0.759 5.299 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.601 -0.581 4.967 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.377 1.115 5.348 1.00 0.00 H new ATOM 0 HE ARG A 16 73.012 0.609 7.692 1.00 0.00 H new ATOM 0 HH11 ARG A 16 73.734 -1.819 5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 16 75.021 -2.565 6.168 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.651 -0.367 8.897 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.536 -1.748 8.240 1.00 0.00 H new ATOM 217 N THR A 17 68.883 3.158 7.671 1.00 0.00 N ATOM 218 CA THR A 17 68.591 4.294 8.532 1.00 0.00 C ATOM 219 C THR A 17 67.259 4.919 8.138 1.00 0.00 C ATOM 220 O THR A 17 66.609 5.605 8.924 1.00 0.00 O ATOM 221 CB THR A 17 69.712 5.333 8.437 1.00 0.00 C ATOM 222 OG1 THR A 17 69.470 6.419 9.314 1.00 0.00 O ATOM 223 CG2 THR A 17 69.888 5.897 7.042 1.00 0.00 C ATOM 0 H THR A 17 69.636 3.321 7.003 1.00 0.00 H new ATOM 0 HA THR A 17 68.525 3.946 9.563 1.00 0.00 H new ATOM 0 HB THR A 17 70.622 4.801 8.714 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.199 7.070 9.238 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.698 6.627 7.044 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.129 5.089 6.351 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.964 6.381 6.726 1.00 0.00 H new ATOM 231 N TYR A 18 66.870 4.648 6.903 1.00 0.00 N ATOM 232 CA TYR A 18 65.647 5.135 6.317 1.00 0.00 C ATOM 233 C TYR A 18 64.430 4.816 7.183 1.00 0.00 C ATOM 234 O TYR A 18 63.588 5.677 7.438 1.00 0.00 O ATOM 235 CB TYR A 18 65.515 4.460 4.967 1.00 0.00 C ATOM 236 CG TYR A 18 66.470 4.988 3.914 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.794 5.301 4.212 1.00 0.00 C ATOM 238 CD2 TYR A 18 66.033 5.209 2.623 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.642 5.806 3.248 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.871 5.722 1.659 1.00 0.00 C ATOM 241 CZ TYR A 18 68.175 6.015 1.973 1.00 0.00 C ATOM 242 OH TYR A 18 69.014 6.532 1.011 1.00 0.00 O ATOM 0 H TYR A 18 67.417 4.066 6.268 1.00 0.00 H new ATOM 0 HA TYR A 18 65.685 6.221 6.227 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.682 3.390 5.090 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.493 4.584 4.610 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.163 5.146 5.215 1.00 0.00 H new ATOM 0 HD2 TYR A 18 65.011 4.974 2.364 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.668 6.036 3.495 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.504 5.894 0.658 1.00 0.00 H new ATOM 0 HH TYR A 18 68.528 6.617 0.164 1.00 0.00 H new ATOM 252 N SER A 19 64.343 3.560 7.616 1.00 0.00 N ATOM 253 CA SER A 19 63.234 3.083 8.440 1.00 0.00 C ATOM 254 C SER A 19 62.960 3.984 9.647 1.00 0.00 C ATOM 255 O SER A 19 61.920 3.862 10.293 1.00 0.00 O ATOM 256 CB SER A 19 63.512 1.653 8.908 1.00 0.00 C ATOM 257 OG SER A 19 64.580 1.076 8.177 1.00 0.00 O ATOM 0 H SER A 19 65.039 2.844 7.406 1.00 0.00 H new ATOM 0 HA SER A 19 62.340 3.106 7.817 1.00 0.00 H new ATOM 0 HB2 SER A 19 63.754 1.655 9.971 1.00 0.00 H new ATOM 0 HB3 SER A 19 62.615 1.046 8.787 1.00 0.00 H new ATOM 0 HG SER A 19 64.261 0.806 7.290 1.00 0.00 H new ATOM 263 N GLU A 20 63.883 4.890 9.941 1.00 0.00 N ATOM 264 CA GLU A 20 63.729 5.808 11.061 1.00 0.00 C ATOM 265 C GLU A 20 63.195 7.146 10.585 1.00 0.00 C ATOM 266 O GLU A 20 63.519 8.201 11.135 1.00 0.00 O ATOM 267 CB GLU A 20 65.056 5.993 11.783 1.00 0.00 C ATOM 268 CG GLU A 20 64.959 5.655 13.251 1.00 0.00 C ATOM 269 CD GLU A 20 65.767 6.597 14.122 1.00 0.00 C ATOM 270 OE1 GLU A 20 65.424 7.796 14.175 1.00 0.00 O ATOM 271 OE2 GLU A 20 66.744 6.136 14.748 1.00 0.00 O ATOM 0 H GLU A 20 64.750 5.009 9.417 1.00 0.00 H new ATOM 0 HA GLU A 20 63.010 5.380 11.760 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.813 5.362 11.316 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.388 7.025 11.671 1.00 0.00 H new ATOM 0 HG2 GLU A 20 63.914 5.688 13.559 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.306 4.634 13.408 1.00 0.00 H new ATOM 278 N SER A 21 62.371 7.080 9.557 1.00 0.00 N ATOM 279 CA SER A 21 61.755 8.269 8.967 1.00 0.00 C ATOM 280 C SER A 21 62.780 9.128 8.227 1.00 0.00 C ATOM 281 O SER A 21 62.514 10.286 7.909 1.00 0.00 O ATOM 282 CB SER A 21 61.063 9.101 10.053 1.00 0.00 C ATOM 283 OG SER A 21 59.691 9.287 9.754 1.00 0.00 O ATOM 0 H SER A 21 62.106 6.206 9.103 1.00 0.00 H new ATOM 0 HA SER A 21 61.015 7.931 8.242 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.164 8.603 11.017 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.554 10.070 10.142 1.00 0.00 H new ATOM 0 HG SER A 21 59.271 9.819 10.462 1.00 0.00 H new ATOM 289 N GLY A 22 63.951 8.559 7.954 1.00 0.00 N ATOM 290 CA GLY A 22 64.985 9.293 7.259 1.00 0.00 C ATOM 291 C GLY A 22 64.563 9.741 5.876 1.00 0.00 C ATOM 292 O GLY A 22 64.074 10.857 5.692 1.00 0.00 O ATOM 0 H GLY A 22 64.199 7.602 8.203 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.262 10.166 7.849 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.874 8.668 7.177 1.00 0.00 H new ATOM 296 N ARG A 23 64.795 8.878 4.904 1.00 0.00 N ATOM 297 CA ARG A 23 64.471 9.172 3.511 1.00 0.00 C ATOM 298 C ARG A 23 63.388 8.257 2.970 1.00 0.00 C ATOM 299 O ARG A 23 62.295 8.689 2.607 1.00 0.00 O ATOM 300 CB ARG A 23 65.718 9.010 2.649 1.00 0.00 C ATOM 301 CG ARG A 23 65.574 9.540 1.232 1.00 0.00 C ATOM 302 CD ARG A 23 65.532 8.414 0.201 1.00 0.00 C ATOM 303 NE ARG A 23 64.922 8.861 -1.045 1.00 0.00 N ATOM 304 CZ ARG A 23 65.572 9.541 -1.985 1.00 0.00 C ATOM 305 NH1 ARG A 23 66.847 9.869 -1.816 1.00 0.00 N ATOM 306 NH2 ARG A 23 64.939 9.904 -3.091 1.00 0.00 N ATOM 0 H ARG A 23 65.210 7.958 5.051 1.00 0.00 H new ATOM 0 HA ARG A 23 64.104 10.198 3.475 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.549 9.523 3.133 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.979 7.953 2.604 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.663 10.133 1.158 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.407 10.206 1.008 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.544 8.058 0.006 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.969 7.571 0.602 1.00 0.00 H new ATOM 0 HE ARG A 23 63.939 8.639 -1.205 1.00 0.00 H new ATOM 0 HH11 ARG A 23 67.334 9.599 -0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 23 67.340 10.391 -2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 23 63.956 9.662 -3.219 1.00 0.00 H new ATOM 0 HH22 ARG A 23 65.434 10.426 -3.814 1.00 0.00 H new ATOM 320 N CYS A 24 63.733 6.993 2.912 1.00 0.00 N ATOM 321 CA CYS A 24 62.855 5.958 2.383 1.00 0.00 C ATOM 322 C CYS A 24 62.631 6.219 0.895 1.00 0.00 C ATOM 323 O CYS A 24 61.651 6.860 0.500 1.00 0.00 O ATOM 324 CB CYS A 24 61.520 5.904 3.124 1.00 0.00 C ATOM 325 SG CYS A 24 61.469 4.774 4.569 1.00 0.00 S ATOM 0 H CYS A 24 64.637 6.644 3.231 1.00 0.00 H new ATOM 0 HA CYS A 24 63.333 4.989 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.270 6.910 3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.745 5.602 2.420 1.00 0.00 H new ATOM 0 HG CYS A 24 60.289 4.818 5.113 1.00 0.00 H new ATOM 330 N ARG A 25 63.575 5.744 0.081 1.00 0.00 N ATOM 331 CA ARG A 25 63.538 5.931 -1.370 1.00 0.00 C ATOM 332 C ARG A 25 62.232 5.418 -1.994 1.00 0.00 C ATOM 333 O ARG A 25 61.908 5.745 -3.134 1.00 0.00 O ATOM 334 CB ARG A 25 64.766 5.257 -1.989 1.00 0.00 C ATOM 335 CG ARG A 25 64.865 5.381 -3.502 1.00 0.00 C ATOM 336 CD ARG A 25 65.623 6.638 -3.900 1.00 0.00 C ATOM 337 NE ARG A 25 65.997 6.640 -5.314 1.00 0.00 N ATOM 338 CZ ARG A 25 65.314 7.275 -6.268 1.00 0.00 C ATOM 339 NH1 ARG A 25 64.202 7.939 -5.974 1.00 0.00 N ATOM 340 NH2 ARG A 25 65.744 7.242 -7.522 1.00 0.00 N ATOM 0 H ARG A 25 64.386 5.219 0.409 1.00 0.00 H new ATOM 0 HA ARG A 25 63.566 6.999 -1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.663 5.687 -1.543 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.755 4.200 -1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.369 4.505 -3.910 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.865 5.404 -3.934 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.007 7.512 -3.689 1.00 0.00 H new ATOM 0 HD3 ARG A 25 66.522 6.726 -3.289 1.00 0.00 H new ATOM 0 HE ARG A 25 66.833 6.123 -5.588 1.00 0.00 H new ATOM 0 HH11 ARG A 25 63.864 7.966 -5.012 1.00 0.00 H new ATOM 0 HH12 ARG A 25 63.686 8.422 -6.710 1.00 0.00 H new ATOM 0 HH21 ARG A 25 66.596 6.732 -7.756 1.00 0.00 H new ATOM 0 HH22 ARG A 25 65.223 7.727 -8.253 1.00 0.00 H new ATOM 354 N TYR A 26 61.479 4.643 -1.228 1.00 0.00 N ATOM 355 CA TYR A 26 60.191 4.108 -1.657 1.00 0.00 C ATOM 356 C TYR A 26 59.220 4.193 -0.485 1.00 0.00 C ATOM 357 O TYR A 26 58.582 3.210 -0.127 1.00 0.00 O ATOM 358 CB TYR A 26 60.315 2.647 -2.094 1.00 0.00 C ATOM 359 CG TYR A 26 61.157 2.404 -3.328 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.165 3.299 -4.386 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.936 1.259 -3.429 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.927 3.061 -5.513 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.699 1.015 -4.548 1.00 0.00 C ATOM 364 CZ TYR A 26 62.694 1.920 -5.589 1.00 0.00 C ATOM 365 OH TYR A 26 63.456 1.677 -6.708 1.00 0.00 O ATOM 0 H TYR A 26 61.745 4.364 -0.283 1.00 0.00 H new ATOM 0 HA TYR A 26 59.834 4.690 -2.507 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.738 2.074 -1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.315 2.254 -2.275 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.566 4.196 -4.328 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.943 0.548 -2.616 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.921 3.766 -6.331 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.299 0.119 -4.611 1.00 0.00 H new ATOM 0 HH TYR A 26 63.937 0.830 -6.599 1.00 0.00 H new ATOM 375 N GLY A 27 59.112 5.381 0.103 1.00 0.00 N ATOM 376 CA GLY A 27 58.229 5.580 1.246 1.00 0.00 C ATOM 377 C GLY A 27 56.914 4.823 1.149 1.00 0.00 C ATOM 378 O GLY A 27 56.128 5.033 0.226 1.00 0.00 O ATOM 0 H GLY A 27 59.621 6.214 -0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.749 5.270 2.152 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.017 6.644 1.348 1.00 0.00 H new ATOM 382 N ALA A 28 56.692 3.922 2.111 1.00 0.00 N ATOM 383 CA ALA A 28 55.480 3.103 2.164 1.00 0.00 C ATOM 384 C ALA A 28 55.507 1.975 1.134 1.00 0.00 C ATOM 385 O ALA A 28 54.714 1.036 1.205 1.00 0.00 O ATOM 386 CB ALA A 28 54.241 3.971 1.974 1.00 0.00 C ATOM 0 H ALA A 28 57.346 3.741 2.872 1.00 0.00 H new ATOM 0 HA ALA A 28 55.441 2.642 3.151 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.349 3.346 2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.197 4.720 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.290 4.468 1.005 1.00 0.00 H new ATOM 392 N LYS A 29 56.417 2.082 0.180 1.00 0.00 N ATOM 393 CA LYS A 29 56.560 1.106 -0.865 1.00 0.00 C ATOM 394 C LYS A 29 57.983 0.570 -0.929 1.00 0.00 C ATOM 395 O LYS A 29 58.390 0.009 -1.947 1.00 0.00 O ATOM 396 CB LYS A 29 56.210 1.751 -2.196 1.00 0.00 C ATOM 397 CG LYS A 29 55.458 0.826 -3.114 1.00 0.00 C ATOM 398 CD LYS A 29 54.125 1.421 -3.530 1.00 0.00 C ATOM 399 CE LYS A 29 53.080 1.271 -2.435 1.00 0.00 C ATOM 400 NZ LYS A 29 51.723 1.678 -2.894 1.00 0.00 N ATOM 0 H LYS A 29 57.077 2.857 0.117 1.00 0.00 H new ATOM 0 HA LYS A 29 55.889 0.273 -0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.610 2.643 -2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.126 2.078 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.059 0.622 -4.000 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.292 -0.129 -2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.255 2.477 -3.768 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.774 0.931 -4.438 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.053 0.234 -2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 29 53.368 1.876 -1.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.043 1.559 -2.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.741 2.675 -3.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 51.436 1.084 -3.698 1.00 0.00 H new ATOM 414 N CYS A 30 58.758 0.774 0.136 1.00 0.00 N ATOM 415 CA CYS A 30 60.151 0.347 0.130 1.00 0.00 C ATOM 416 C CYS A 30 60.355 -1.104 0.505 1.00 0.00 C ATOM 417 O CYS A 30 59.822 -1.605 1.495 1.00 0.00 O ATOM 418 CB CYS A 30 61.002 1.229 1.033 1.00 0.00 C ATOM 419 SG CYS A 30 60.506 1.253 2.788 1.00 0.00 S ATOM 0 H CYS A 30 58.450 1.224 0.998 1.00 0.00 H new ATOM 0 HA CYS A 30 60.472 0.454 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.037 0.894 0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.973 2.249 0.650 1.00 0.00 H new ATOM 0 HG CYS A 30 60.007 0.098 3.114 1.00 0.00 H new ATOM 424 N GLN A 31 61.160 -1.755 -0.315 1.00 0.00 N ATOM 425 CA GLN A 31 61.514 -3.144 -0.132 1.00 0.00 C ATOM 426 C GLN A 31 63.023 -3.326 -0.242 1.00 0.00 C ATOM 427 O GLN A 31 63.569 -4.342 0.187 1.00 0.00 O ATOM 428 CB GLN A 31 60.804 -4.009 -1.163 1.00 0.00 C ATOM 429 CG GLN A 31 59.886 -5.039 -0.544 1.00 0.00 C ATOM 430 CD GLN A 31 58.744 -5.427 -1.461 1.00 0.00 C ATOM 431 OE1 GLN A 31 57.907 -4.597 -1.810 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.709 -6.692 -1.857 1.00 0.00 N ATOM 0 H GLN A 31 61.589 -1.326 -1.135 1.00 0.00 H new ATOM 0 HA GLN A 31 61.197 -3.455 0.864 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.225 -3.369 -1.829 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.548 -4.517 -1.777 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.462 -5.929 -0.291 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.481 -4.646 0.388 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.426 -7.345 -1.541 1.00 0.00 H new ATOM 0 HE22 GLN A 31 57.965 -7.012 -2.477 1.00 0.00 H new ATOM 441 N PHE A 32 63.692 -2.331 -0.820 1.00 0.00 N ATOM 442 CA PHE A 32 65.129 -2.397 -0.996 1.00 0.00 C ATOM 443 C PHE A 32 65.775 -1.021 -1.158 1.00 0.00 C ATOM 444 O PHE A 32 66.280 -0.452 -0.192 1.00 0.00 O ATOM 445 CB PHE A 32 65.461 -3.232 -2.219 1.00 0.00 C ATOM 446 CG PHE A 32 65.210 -4.694 -2.054 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.973 -5.228 -2.359 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.223 -5.535 -1.638 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.748 -6.587 -2.250 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.007 -6.893 -1.520 1.00 0.00 C ATOM 451 CZ PHE A 32 64.767 -7.422 -1.830 1.00 0.00 C ATOM 0 H PHE A 32 63.259 -1.477 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 32 65.531 -2.850 -0.090 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.874 -2.868 -3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.511 -3.082 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.175 -4.578 -2.685 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.194 -5.126 -1.403 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.778 -6.996 -2.492 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.804 -7.541 -1.186 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.595 -8.485 -1.744 1.00 0.00 H new ATOM 461 N ALA A 33 65.796 -0.521 -2.405 1.00 0.00 N ATOM 462 CA ALA A 33 66.422 0.764 -2.733 1.00 0.00 C ATOM 463 C ALA A 33 66.294 1.763 -1.595 1.00 0.00 C ATOM 464 O ALA A 33 65.225 2.310 -1.366 1.00 0.00 O ATOM 465 CB ALA A 33 65.827 1.336 -4.011 1.00 0.00 C ATOM 0 H ALA A 33 65.381 -0.995 -3.207 1.00 0.00 H new ATOM 0 HA ALA A 33 67.485 0.579 -2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.303 2.290 -4.239 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.995 0.641 -4.833 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.756 1.488 -3.877 1.00 0.00 H new ATOM 471 N HIS A 34 67.400 1.990 -0.894 1.00 0.00 N ATOM 472 CA HIS A 34 67.426 2.913 0.237 1.00 0.00 C ATOM 473 C HIS A 34 68.894 3.318 0.561 1.00 0.00 C ATOM 474 O HIS A 34 69.682 3.541 -0.356 1.00 0.00 O ATOM 475 CB HIS A 34 66.748 2.222 1.427 1.00 0.00 C ATOM 476 CG HIS A 34 65.317 2.573 1.660 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.385 2.919 0.706 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.672 2.611 2.830 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.225 3.146 1.349 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.366 2.960 2.644 1.00 0.00 N ATOM 0 H HIS A 34 68.296 1.544 -1.091 1.00 0.00 H new ATOM 0 HA HIS A 34 66.887 3.831 0.003 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.818 1.144 1.283 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.311 2.461 2.329 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.544 2.990 -0.299 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.121 2.396 3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.304 3.441 0.868 1.00 0.00 H new ATOM 488 N GLY A 35 69.256 3.412 1.856 1.00 0.00 N ATOM 489 CA GLY A 35 70.598 3.784 2.263 1.00 0.00 C ATOM 490 C GLY A 35 71.693 2.980 1.588 1.00 0.00 C ATOM 491 O GLY A 35 71.907 3.082 0.379 1.00 0.00 O ATOM 0 H GLY A 35 68.621 3.231 2.633 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.752 4.841 2.047 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.686 3.663 3.343 1.00 0.00 H new ATOM 495 N LEU A 36 72.394 2.186 2.388 1.00 0.00 N ATOM 496 CA LEU A 36 73.491 1.357 1.902 1.00 0.00 C ATOM 497 C LEU A 36 73.002 0.318 0.897 1.00 0.00 C ATOM 498 O LEU A 36 73.208 0.457 -0.308 1.00 0.00 O ATOM 499 CB LEU A 36 74.172 0.663 3.084 1.00 0.00 C ATOM 500 CG LEU A 36 75.673 0.428 2.924 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.449 1.277 3.915 1.00 0.00 C ATOM 502 CD2 LEU A 36 76.000 -1.049 3.107 1.00 0.00 C ATOM 0 H LEU A 36 72.219 2.098 3.389 1.00 0.00 H new ATOM 0 HA LEU A 36 74.207 2.002 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.008 1.262 3.980 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.686 -0.298 3.250 1.00 0.00 H new ATOM 0 HG LEU A 36 75.968 0.722 1.917 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.517 1.099 3.789 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.234 2.331 3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.154 1.012 4.930 1.00 0.00 H new ATOM 0 HD21 LEU A 36 77.073 -1.201 2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.694 -1.369 4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.467 -1.635 2.359 1.00 0.00 H new ATOM 514 N GLY A 37 72.348 -0.719 1.408 1.00 0.00 N ATOM 515 CA GLY A 37 71.832 -1.777 0.566 1.00 0.00 C ATOM 516 C GLY A 37 72.845 -2.331 -0.410 1.00 0.00 C ATOM 517 O GLY A 37 72.842 -1.997 -1.595 1.00 0.00 O ATOM 0 H GLY A 37 72.165 -0.844 2.404 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.470 -2.588 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.974 -1.400 0.009 1.00 0.00 H new