USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 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= -3.22 USER MOD Set 1.2: A 19 SER OG : rot 64:sc=0.000144 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= -0.0333 USER MOD Set 1.4: A 30 CYS SG : rot -169:sc= 0.0798 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -31.1! C(o=-34!,f=-38!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 4:sc= 0.994 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= -0.348 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= -0.403 X(o=-0.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.675 -6.563 -6.001 1.00 0.00 N ATOM 114 CA LYS A 11 66.940 -5.890 -5.796 1.00 0.00 C ATOM 115 C LYS A 11 67.702 -6.477 -4.616 1.00 0.00 C ATOM 116 O LYS A 11 67.373 -7.549 -4.111 1.00 0.00 O ATOM 117 CB LYS A 11 66.719 -4.391 -5.600 1.00 0.00 C ATOM 118 CG LYS A 11 65.599 -3.832 -6.461 1.00 0.00 C ATOM 119 CD LYS A 11 65.660 -2.316 -6.537 1.00 0.00 C ATOM 120 CE LYS A 11 64.808 -1.780 -7.677 1.00 0.00 C ATOM 121 NZ LYS A 11 63.351 -1.940 -7.408 1.00 0.00 N ATOM 0 HA LYS A 11 67.547 -6.043 -6.688 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.493 -4.198 -4.551 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.644 -3.861 -5.829 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.667 -4.251 -7.465 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.636 -4.139 -6.052 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.318 -1.889 -5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.694 -1.999 -6.674 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.034 -0.725 -7.834 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.066 -2.302 -8.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 62.806 -1.562 -8.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.130 -2.949 -7.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 63.099 -1.421 -6.543 1.00 0.00 H new ATOM 135 N THR A 12 68.737 -5.764 -4.202 1.00 0.00 N ATOM 136 CA THR A 12 69.589 -6.196 -3.099 1.00 0.00 C ATOM 137 C THR A 12 69.649 -5.157 -1.984 1.00 0.00 C ATOM 138 O THR A 12 70.415 -5.310 -1.031 1.00 0.00 O ATOM 139 CB THR A 12 70.997 -6.445 -3.622 1.00 0.00 C ATOM 140 OG1 THR A 12 71.915 -6.594 -2.550 1.00 0.00 O ATOM 141 CG2 THR A 12 71.497 -5.333 -4.529 1.00 0.00 C ATOM 0 H THR A 12 69.012 -4.874 -4.617 1.00 0.00 H new ATOM 0 HA THR A 12 69.162 -7.110 -2.685 1.00 0.00 H new ATOM 0 HB THR A 12 70.938 -7.364 -4.206 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.430 -6.574 -1.699 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.505 -5.567 -4.870 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.835 -5.241 -5.390 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.510 -4.392 -3.978 1.00 0.00 H new ATOM 149 N GLU A 13 68.882 -4.078 -2.121 1.00 0.00 N ATOM 150 CA GLU A 13 68.907 -3.012 -1.149 1.00 0.00 C ATOM 151 C GLU A 13 67.934 -3.240 0.011 1.00 0.00 C ATOM 152 O GLU A 13 67.235 -4.249 0.057 1.00 0.00 O ATOM 153 CB GLU A 13 68.601 -1.686 -1.837 1.00 0.00 C ATOM 154 CG GLU A 13 69.831 -0.935 -2.320 1.00 0.00 C ATOM 155 CD GLU A 13 69.703 -0.452 -3.751 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.195 0.670 -3.955 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.118 -1.194 -4.665 1.00 0.00 O ATOM 0 H GLU A 13 68.239 -3.928 -2.899 1.00 0.00 H new ATOM 0 HA GLU A 13 69.908 -2.991 -0.718 1.00 0.00 H new ATOM 0 HB2 GLU A 13 67.947 -1.874 -2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.049 -1.050 -1.145 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.008 -0.080 -1.668 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.703 -1.584 -2.238 1.00 0.00 H new ATOM 164 N LEU A 14 67.916 -2.295 0.960 1.00 0.00 N ATOM 165 CA LEU A 14 67.043 -2.392 2.123 1.00 0.00 C ATOM 166 C LEU A 14 66.824 -1.035 2.786 1.00 0.00 C ATOM 167 O LEU A 14 67.554 -0.078 2.537 1.00 0.00 O ATOM 168 CB LEU A 14 67.592 -3.380 3.167 1.00 0.00 C ATOM 169 CG LEU A 14 69.116 -3.417 3.398 1.00 0.00 C ATOM 170 CD1 LEU A 14 69.796 -4.383 2.444 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.753 -2.038 3.298 1.00 0.00 C ATOM 0 H LEU A 14 68.498 -1.458 0.940 1.00 0.00 H new ATOM 0 HA LEU A 14 66.087 -2.761 1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.115 -3.157 4.121 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.274 -4.382 2.878 1.00 0.00 H new ATOM 0 HG LEU A 14 69.264 -3.772 4.418 1.00 0.00 H new ATOM 0 HD11 LEU A 14 70.870 -4.386 2.633 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.398 -5.386 2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.609 -4.072 1.416 1.00 0.00 H new ATOM 0 HD21 LEU A 14 70.826 -2.120 3.469 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.574 -1.626 2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.315 -1.380 4.049 1.00 0.00 H new ATOM 183 N CYS A 15 65.817 -0.977 3.643 1.00 0.00 N ATOM 184 CA CYS A 15 65.474 0.233 4.372 1.00 0.00 C ATOM 185 C CYS A 15 66.306 0.297 5.661 1.00 0.00 C ATOM 186 O CYS A 15 65.822 -0.065 6.735 1.00 0.00 O ATOM 187 CB CYS A 15 63.956 0.225 4.671 1.00 0.00 C ATOM 188 SG CYS A 15 63.257 1.766 5.387 1.00 0.00 S ATOM 0 H CYS A 15 65.212 -1.771 3.853 1.00 0.00 H new ATOM 0 HA CYS A 15 65.701 1.120 3.780 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.426 0.008 3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.747 -0.596 5.357 1.00 0.00 H new ATOM 0 HG CYS A 15 62.843 2.541 4.429 1.00 0.00 H new ATOM 193 N ARG A 16 67.570 0.738 5.547 1.00 0.00 N ATOM 194 CA ARG A 16 68.469 0.801 6.684 1.00 0.00 C ATOM 195 C ARG A 16 68.145 1.960 7.629 1.00 0.00 C ATOM 196 O ARG A 16 67.217 1.870 8.433 1.00 0.00 O ATOM 197 CB ARG A 16 69.914 0.898 6.182 1.00 0.00 C ATOM 198 CG ARG A 16 70.570 -0.456 6.049 1.00 0.00 C ATOM 199 CD ARG A 16 71.199 -0.891 7.356 1.00 0.00 C ATOM 200 NE ARG A 16 72.644 -0.684 7.357 1.00 0.00 N ATOM 201 CZ ARG A 16 73.499 -1.416 8.064 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.061 -2.383 8.861 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.799 -1.178 7.978 1.00 0.00 N ATOM 0 H ARG A 16 67.982 1.055 4.670 1.00 0.00 H new ATOM 0 HA ARG A 16 68.338 -0.113 7.264 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.927 1.401 5.215 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.494 1.514 6.870 1.00 0.00 H new ATOM 0 HG2 ARG A 16 69.830 -1.192 5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.332 -0.419 5.270 1.00 0.00 H new ATOM 0 HD2 ARG A 16 70.751 -0.333 8.178 1.00 0.00 H new ATOM 0 HD3 ARG A 16 70.983 -1.945 7.531 1.00 0.00 H new ATOM 0 HE ARG A 16 73.020 0.068 6.780 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.061 -2.569 8.935 1.00 0.00 H new ATOM 0 HH12 ARG A 16 73.725 -2.940 9.400 1.00 0.00 H new ATOM 0 HH21 ARG A 16 75.142 -0.434 7.370 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.457 -1.738 8.520 1.00 0.00 H new ATOM 217 N THR A 17 68.918 3.040 7.540 1.00 0.00 N ATOM 218 CA THR A 17 68.711 4.202 8.392 1.00 0.00 C ATOM 219 C THR A 17 67.386 4.872 8.049 1.00 0.00 C ATOM 220 O THR A 17 66.825 5.631 8.842 1.00 0.00 O ATOM 221 CB THR A 17 69.872 5.195 8.245 1.00 0.00 C ATOM 222 OG1 THR A 17 69.695 6.308 9.105 1.00 0.00 O ATOM 223 CG2 THR A 17 70.040 5.726 6.839 1.00 0.00 C ATOM 0 H THR A 17 69.694 3.132 6.884 1.00 0.00 H new ATOM 0 HA THR A 17 68.678 3.872 9.430 1.00 0.00 H new ATOM 0 HB THR A 17 70.765 4.628 8.508 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.446 6.928 8.997 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.879 6.422 6.811 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.233 4.897 6.158 1.00 0.00 H new ATOM 0 HG23 THR A 17 69.130 6.242 6.534 1.00 0.00 H new ATOM 231 N TYR A 18 66.893 4.561 6.858 1.00 0.00 N ATOM 232 CA TYR A 18 65.653 5.086 6.336 1.00 0.00 C ATOM 233 C TYR A 18 64.470 4.712 7.227 1.00 0.00 C ATOM 234 O TYR A 18 63.621 5.546 7.539 1.00 0.00 O ATOM 235 CB TYR A 18 65.462 4.489 4.950 1.00 0.00 C ATOM 236 CG TYR A 18 66.411 5.030 3.894 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.758 5.240 4.159 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.945 5.371 2.639 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.608 5.762 3.203 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.783 5.900 1.678 1.00 0.00 C ATOM 241 CZ TYR A 18 68.114 6.094 1.965 1.00 0.00 C ATOM 242 OH TYR A 18 68.956 6.621 1.013 1.00 0.00 O ATOM 0 H TYR A 18 67.361 3.920 6.217 1.00 0.00 H new ATOM 0 HA TYR A 18 65.698 6.174 6.299 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.588 3.408 5.013 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.437 4.672 4.627 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.150 4.990 5.134 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.902 5.220 2.404 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.654 5.908 3.428 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.395 6.161 0.704 1.00 0.00 H new ATOM 0 HH TYR A 18 68.451 6.800 0.193 1.00 0.00 H new ATOM 252 N SER A 19 64.419 3.436 7.614 1.00 0.00 N ATOM 253 CA SER A 19 63.344 2.909 8.454 1.00 0.00 C ATOM 254 C SER A 19 63.109 3.756 9.705 1.00 0.00 C ATOM 255 O SER A 19 62.083 3.619 10.368 1.00 0.00 O ATOM 256 CB SER A 19 63.652 1.465 8.854 1.00 0.00 C ATOM 257 OG SER A 19 62.520 0.631 8.675 1.00 0.00 O ATOM 0 H SER A 19 65.120 2.742 7.355 1.00 0.00 H new ATOM 0 HA SER A 19 62.429 2.944 7.863 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.482 1.089 8.257 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.969 1.433 9.896 1.00 0.00 H new ATOM 0 HG SER A 19 62.285 0.598 7.724 1.00 0.00 H new ATOM 263 N GLU A 20 64.053 4.632 10.016 1.00 0.00 N ATOM 264 CA GLU A 20 63.942 5.502 11.177 1.00 0.00 C ATOM 265 C GLU A 20 63.415 6.865 10.765 1.00 0.00 C ATOM 266 O GLU A 20 63.765 7.893 11.347 1.00 0.00 O ATOM 267 CB GLU A 20 65.292 5.633 11.871 1.00 0.00 C ATOM 268 CG GLU A 20 65.311 4.939 13.213 1.00 0.00 C ATOM 269 CD GLU A 20 66.617 4.219 13.488 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.213 3.682 12.531 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.044 4.193 14.662 1.00 0.00 O ATOM 0 H GLU A 20 64.909 4.759 9.477 1.00 0.00 H new ATOM 0 HA GLU A 20 63.237 5.060 11.881 1.00 0.00 H new ATOM 0 HB2 GLU A 20 66.069 5.211 11.234 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.529 6.688 12.006 1.00 0.00 H new ATOM 0 HG2 GLU A 20 65.135 5.674 13.999 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.491 4.222 13.257 1.00 0.00 H new ATOM 278 N SER A 21 62.564 6.846 9.754 1.00 0.00 N ATOM 279 CA SER A 21 61.943 8.060 9.220 1.00 0.00 C ATOM 280 C SER A 21 62.954 8.948 8.493 1.00 0.00 C ATOM 281 O SER A 21 62.686 10.122 8.245 1.00 0.00 O ATOM 282 CB SER A 21 61.282 8.857 10.344 1.00 0.00 C ATOM 283 OG SER A 21 60.903 8.009 11.415 1.00 0.00 O ATOM 0 H SER A 21 62.280 5.991 9.275 1.00 0.00 H new ATOM 0 HA SER A 21 61.189 7.745 8.498 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.970 9.620 10.706 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.404 9.376 9.959 1.00 0.00 H new ATOM 0 HG SER A 21 60.484 8.543 12.122 1.00 0.00 H new ATOM 289 N GLY A 22 64.114 8.391 8.153 1.00 0.00 N ATOM 290 CA GLY A 22 65.130 9.160 7.467 1.00 0.00 C ATOM 291 C GLY A 22 64.665 9.702 6.136 1.00 0.00 C ATOM 292 O GLY A 22 64.137 10.814 6.052 1.00 0.00 O ATOM 0 H GLY A 22 64.365 7.421 8.342 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.440 9.990 8.102 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.008 8.533 7.311 1.00 0.00 H new ATOM 296 N ARG A 23 64.894 8.928 5.096 1.00 0.00 N ATOM 297 CA ARG A 23 64.525 9.325 3.740 1.00 0.00 C ATOM 298 C ARG A 23 63.414 8.459 3.179 1.00 0.00 C ATOM 299 O ARG A 23 62.343 8.941 2.812 1.00 0.00 O ATOM 300 CB ARG A 23 65.735 9.221 2.819 1.00 0.00 C ATOM 301 CG ARG A 23 65.558 9.906 1.472 1.00 0.00 C ATOM 302 CD ARG A 23 65.217 8.904 0.371 1.00 0.00 C ATOM 303 NE ARG A 23 64.944 9.565 -0.900 1.00 0.00 N ATOM 304 CZ ARG A 23 63.882 10.333 -1.117 1.00 0.00 C ATOM 305 NH1 ARG A 23 62.979 10.512 -0.162 1.00 0.00 N ATOM 306 NH2 ARG A 23 63.716 10.915 -2.295 1.00 0.00 N ATOM 0 H ARG A 23 65.337 8.011 5.158 1.00 0.00 H new ATOM 0 HA ARG A 23 64.170 10.354 3.792 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.599 9.655 3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.959 8.168 2.651 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.766 10.652 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.473 10.437 1.210 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.045 8.206 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.348 8.318 0.670 1.00 0.00 H new ATOM 0 HE ARG A 23 65.605 9.430 -1.665 1.00 0.00 H new ATOM 0 HH11 ARG A 23 63.098 10.059 0.744 1.00 0.00 H new ATOM 0 HH12 ARG A 23 62.165 11.103 -0.334 1.00 0.00 H new ATOM 0 HH21 ARG A 23 64.403 10.773 -3.035 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.901 11.505 -2.462 1.00 0.00 H new ATOM 320 N CYS A 24 63.708 7.185 3.102 1.00 0.00 N ATOM 321 CA CYS A 24 62.779 6.205 2.550 1.00 0.00 C ATOM 322 C CYS A 24 62.544 6.532 1.077 1.00 0.00 C ATOM 323 O CYS A 24 61.531 7.134 0.711 1.00 0.00 O ATOM 324 CB CYS A 24 61.453 6.181 3.308 1.00 0.00 C ATOM 325 SG CYS A 24 61.339 4.929 4.640 1.00 0.00 S ATOM 0 H CYS A 24 64.594 6.789 3.417 1.00 0.00 H new ATOM 0 HA CYS A 24 63.218 5.213 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.283 7.166 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.648 6.004 2.595 1.00 0.00 H new ATOM 0 HG CYS A 24 60.173 5.006 5.210 1.00 0.00 H new ATOM 330 N ARG A 25 63.518 6.164 0.247 1.00 0.00 N ATOM 331 CA ARG A 25 63.473 6.438 -1.190 1.00 0.00 C ATOM 332 C ARG A 25 62.146 6.009 -1.821 1.00 0.00 C ATOM 333 O ARG A 25 61.744 6.530 -2.859 1.00 0.00 O ATOM 334 CB ARG A 25 64.665 5.767 -1.883 1.00 0.00 C ATOM 335 CG ARG A 25 64.709 5.978 -3.390 1.00 0.00 C ATOM 336 CD ARG A 25 65.471 7.245 -3.752 1.00 0.00 C ATOM 337 NE ARG A 25 64.758 8.054 -4.736 1.00 0.00 N ATOM 338 CZ ARG A 25 65.094 9.300 -5.058 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.151 9.874 -4.498 1.00 0.00 N ATOM 340 NH2 ARG A 25 64.378 9.971 -5.948 1.00 0.00 N ATOM 0 H ARG A 25 64.358 5.670 0.549 1.00 0.00 H new ATOM 0 HA ARG A 25 63.543 7.517 -1.330 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.588 6.150 -1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.635 4.697 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.182 5.119 -3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.693 6.039 -3.780 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.639 7.836 -2.852 1.00 0.00 H new ATOM 0 HD3 ARG A 25 66.452 6.977 -4.146 1.00 0.00 H new ATOM 0 HE ARG A 25 63.953 7.638 -5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.710 9.360 -3.817 1.00 0.00 H new ATOM 0 HH12 ARG A 25 66.405 10.830 -4.748 1.00 0.00 H new ATOM 0 HH21 ARG A 25 63.568 9.532 -6.387 1.00 0.00 H new ATOM 0 HH22 ARG A 25 64.636 10.927 -6.194 1.00 0.00 H new ATOM 354 N TYR A 26 61.469 5.082 -1.173 1.00 0.00 N ATOM 355 CA TYR A 26 60.167 4.589 -1.620 1.00 0.00 C ATOM 356 C TYR A 26 59.247 4.463 -0.412 1.00 0.00 C ATOM 357 O TYR A 26 58.585 3.445 -0.230 1.00 0.00 O ATOM 358 CB TYR A 26 60.296 3.224 -2.294 1.00 0.00 C ATOM 359 CG TYR A 26 61.061 3.215 -3.601 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.883 4.210 -4.554 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.946 2.186 -3.887 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.574 4.176 -5.754 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.638 2.147 -5.077 1.00 0.00 C ATOM 364 CZ TYR A 26 62.449 3.142 -6.009 1.00 0.00 C ATOM 365 OH TYR A 26 63.136 3.103 -7.199 1.00 0.00 O ATOM 0 H TYR A 26 61.803 4.642 -0.315 1.00 0.00 H new ATOM 0 HA TYR A 26 59.758 5.293 -2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.786 2.540 -1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.296 2.831 -2.475 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.197 5.020 -4.357 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.095 1.400 -3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.428 4.956 -6.486 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.326 1.339 -5.278 1.00 0.00 H new ATOM 0 HH TYR A 26 63.711 2.310 -7.219 1.00 0.00 H new ATOM 375 N GLY A 27 59.206 5.517 0.400 1.00 0.00 N ATOM 376 CA GLY A 27 58.384 5.520 1.604 1.00 0.00 C ATOM 377 C GLY A 27 57.046 4.819 1.446 1.00 0.00 C ATOM 378 O GLY A 27 56.268 5.121 0.544 1.00 0.00 O ATOM 0 H GLY A 27 59.732 6.377 0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.939 5.041 2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.207 6.552 1.907 1.00 0.00 H new ATOM 382 N ALA A 28 56.805 3.860 2.342 1.00 0.00 N ATOM 383 CA ALA A 28 55.580 3.063 2.356 1.00 0.00 C ATOM 384 C ALA A 28 55.589 1.985 1.277 1.00 0.00 C ATOM 385 O ALA A 28 54.897 0.974 1.395 1.00 0.00 O ATOM 386 CB ALA A 28 54.343 3.950 2.235 1.00 0.00 C ATOM 0 H ALA A 28 57.461 3.614 3.084 1.00 0.00 H new ATOM 0 HA ALA A 28 55.539 2.555 3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.447 3.329 2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.313 4.648 3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.385 4.507 1.299 1.00 0.00 H new ATOM 392 N LYS A 29 56.377 2.203 0.237 1.00 0.00 N ATOM 393 CA LYS A 29 56.487 1.270 -0.855 1.00 0.00 C ATOM 394 C LYS A 29 57.902 0.723 -0.974 1.00 0.00 C ATOM 395 O LYS A 29 58.223 0.017 -1.932 1.00 0.00 O ATOM 396 CB LYS A 29 56.125 1.963 -2.156 1.00 0.00 C ATOM 397 CG LYS A 29 55.623 1.011 -3.210 1.00 0.00 C ATOM 398 CD LYS A 29 54.764 1.724 -4.236 1.00 0.00 C ATOM 399 CE LYS A 29 55.478 2.938 -4.810 1.00 0.00 C ATOM 400 NZ LYS A 29 55.307 3.040 -6.288 1.00 0.00 N ATOM 0 H LYS A 29 56.957 3.036 0.133 1.00 0.00 H new ATOM 0 HA LYS A 29 55.804 0.443 -0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.361 2.715 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.000 2.489 -2.537 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.469 0.538 -3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.045 0.216 -2.739 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.509 1.035 -5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.827 2.036 -3.775 1.00 0.00 H new ATOM 0 HE2 LYS A 29 55.093 3.842 -4.337 1.00 0.00 H new ATOM 0 HE3 LYS A 29 56.540 2.881 -4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 55.809 3.881 -6.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 55.697 2.190 -6.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 54.295 3.121 -6.516 1.00 0.00 H new ATOM 414 N CYS A 30 58.758 1.078 -0.025 1.00 0.00 N ATOM 415 CA CYS A 30 60.143 0.653 -0.081 1.00 0.00 C ATOM 416 C CYS A 30 60.309 -0.826 0.203 1.00 0.00 C ATOM 417 O CYS A 30 59.868 -1.340 1.231 1.00 0.00 O ATOM 418 CB CYS A 30 61.015 1.462 0.870 1.00 0.00 C ATOM 419 SG CYS A 30 60.433 1.487 2.601 1.00 0.00 S ATOM 0 H CYS A 30 58.518 1.653 0.783 1.00 0.00 H new ATOM 0 HA CYS A 30 60.472 0.836 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.027 1.058 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 30 61.073 2.488 0.505 1.00 0.00 H new ATOM 0 HG CYS A 30 61.109 2.371 3.273 1.00 0.00 H new ATOM 424 N GLN A 31 60.953 -1.495 -0.735 1.00 0.00 N ATOM 425 CA GLN A 31 61.219 -2.899 -0.649 1.00 0.00 C ATOM 426 C GLN A 31 62.720 -3.142 -0.672 1.00 0.00 C ATOM 427 O GLN A 31 63.198 -4.207 -0.283 1.00 0.00 O ATOM 428 CB GLN A 31 60.552 -3.619 -1.819 1.00 0.00 C ATOM 429 CG GLN A 31 60.258 -2.739 -3.034 1.00 0.00 C ATOM 430 CD GLN A 31 59.070 -3.231 -3.841 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.339 -2.436 -4.431 1.00 0.00 O ATOM 432 NE2 GLN A 31 58.870 -4.544 -3.876 1.00 0.00 N ATOM 0 H GLN A 31 61.307 -1.061 -1.588 1.00 0.00 H new ATOM 0 HA GLN A 31 60.814 -3.287 0.286 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.193 -4.443 -2.132 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.616 -4.057 -1.471 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.068 -1.719 -2.701 1.00 0.00 H new ATOM 0 HG3 GLN A 31 61.139 -2.706 -3.675 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.499 -5.169 -3.373 1.00 0.00 H new ATOM 0 HE22 GLN A 31 58.087 -4.927 -4.406 1.00 0.00 H new ATOM 441 N PHE A 32 63.456 -2.138 -1.139 1.00 0.00 N ATOM 442 CA PHE A 32 64.903 -2.243 -1.228 1.00 0.00 C ATOM 443 C PHE A 32 65.597 -0.882 -1.302 1.00 0.00 C ATOM 444 O PHE A 32 66.171 -0.412 -0.321 1.00 0.00 O ATOM 445 CB PHE A 32 65.296 -3.053 -2.462 1.00 0.00 C ATOM 446 CG PHE A 32 64.851 -4.478 -2.432 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.612 -4.840 -2.931 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.687 -5.460 -1.938 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.216 -6.165 -2.938 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.299 -6.785 -1.934 1.00 0.00 C ATOM 451 CZ PHE A 32 64.061 -7.139 -2.437 1.00 0.00 C ATOM 0 H PHE A 32 63.074 -1.248 -1.459 1.00 0.00 H new ATOM 0 HA PHE A 32 65.230 -2.739 -0.314 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.876 -2.573 -3.346 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.380 -3.026 -2.569 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.948 -4.081 -3.318 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.657 -5.188 -1.550 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.249 -6.439 -3.334 1.00 0.00 H new ATOM 0 HE2 PHE A 32 65.960 -7.542 -1.539 1.00 0.00 H new ATOM 0 HZ PHE A 32 63.754 -8.174 -2.439 1.00 0.00 H new ATOM 461 N ALA A 33 65.587 -0.292 -2.500 1.00 0.00 N ATOM 462 CA ALA A 33 66.252 0.983 -2.766 1.00 0.00 C ATOM 463 C ALA A 33 66.143 1.973 -1.610 1.00 0.00 C ATOM 464 O ALA A 33 65.072 2.503 -1.347 1.00 0.00 O ATOM 465 CB ALA A 33 65.694 1.606 -4.037 1.00 0.00 C ATOM 0 H ALA A 33 65.116 -0.687 -3.314 1.00 0.00 H new ATOM 0 HA ALA A 33 67.312 0.762 -2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.195 2.555 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.862 0.932 -4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.624 1.778 -3.919 1.00 0.00 H new ATOM 471 N HIS A 34 67.275 2.238 -0.952 1.00 0.00 N ATOM 472 CA HIS A 34 67.325 3.185 0.170 1.00 0.00 C ATOM 473 C HIS A 34 68.797 3.577 0.508 1.00 0.00 C ATOM 474 O HIS A 34 69.496 4.133 -0.341 1.00 0.00 O ATOM 475 CB HIS A 34 66.646 2.572 1.394 1.00 0.00 C ATOM 476 CG HIS A 34 65.203 2.872 1.593 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.302 3.326 0.657 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.533 2.809 2.743 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.132 3.518 1.299 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.245 3.203 2.570 1.00 0.00 N ATOM 0 H HIS A 34 68.173 1.809 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 34 66.794 4.092 -0.120 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.761 1.490 1.337 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.185 2.904 2.281 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.485 3.487 -0.334 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.956 2.489 3.684 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.227 3.880 0.833 1.00 0.00 H new ATOM 488 N GLY A 35 69.253 3.321 1.759 1.00 0.00 N ATOM 489 CA GLY A 35 70.597 3.668 2.175 1.00 0.00 C ATOM 490 C GLY A 35 71.672 3.065 1.291 1.00 0.00 C ATOM 491 O GLY A 35 71.920 3.545 0.185 1.00 0.00 O ATOM 0 H GLY A 35 68.693 2.874 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.702 4.753 2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.750 3.334 3.201 1.00 0.00 H new ATOM 495 N LEU A 36 72.303 2.002 1.786 1.00 0.00 N ATOM 496 CA LEU A 36 73.360 1.311 1.050 1.00 0.00 C ATOM 497 C LEU A 36 72.780 0.141 0.268 1.00 0.00 C ATOM 498 O LEU A 36 72.944 0.047 -0.947 1.00 0.00 O ATOM 499 CB LEU A 36 74.467 0.818 1.995 1.00 0.00 C ATOM 500 CG LEU A 36 74.177 0.924 3.495 1.00 0.00 C ATOM 501 CD1 LEU A 36 73.539 -0.361 3.998 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.456 1.224 4.265 1.00 0.00 C ATOM 0 H LEU A 36 72.099 1.598 2.700 1.00 0.00 H new ATOM 0 HA LEU A 36 73.803 2.022 0.353 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.677 -0.225 1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 36 75.375 1.382 1.782 1.00 0.00 H new ATOM 0 HG LEU A 36 73.479 1.745 3.659 1.00 0.00 H new ATOM 0 HD11 LEU A 36 73.338 -0.274 5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 36 72.604 -0.536 3.465 1.00 0.00 H new ATOM 0 HD13 LEU A 36 74.217 -1.196 3.824 1.00 0.00 H new ATOM 0 HD21 LEU A 36 75.232 1.296 5.329 1.00 0.00 H new ATOM 0 HD22 LEU A 36 76.177 0.423 4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 36 75.877 2.168 3.918 1.00 0.00 H new ATOM 514 N GLY A 37 72.084 -0.740 0.975 1.00 0.00 N ATOM 515 CA GLY A 37 71.466 -1.880 0.338 1.00 0.00 C ATOM 516 C GLY A 37 72.427 -2.719 -0.464 1.00 0.00 C ATOM 517 O GLY A 37 72.037 -3.430 -1.389 1.00 0.00 O ATOM 0 H GLY A 37 71.938 -0.682 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.002 -2.504 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.668 -1.531 -0.317 1.00 0.00 H new