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 88:sc= -2.71 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= -0.151 USER MOD Set 1.4: A 30 CYS SG : rot 31:sc=-0.00322 USER MOD Set 1.5: A 34 HIS : no HE2:sc= -27.6! C(o=-30!,f=-37!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 169:sc= 0.2 (180deg=0) USER MOD Set 2.2: A 26 TYR OH : rot 130:sc= 0.176 USER MOD Single : A 12 THR OG1 : rot -56:sc= 1.2 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 166:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.157 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) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.600 -5.457 -5.910 1.00 0.00 N ATOM 114 CA LYS A 11 66.932 -4.899 -5.858 1.00 0.00 C ATOM 115 C LYS A 11 67.800 -5.586 -4.809 1.00 0.00 C ATOM 116 O LYS A 11 67.474 -6.667 -4.322 1.00 0.00 O ATOM 117 CB LYS A 11 66.827 -3.395 -5.604 1.00 0.00 C ATOM 118 CG LYS A 11 65.643 -2.769 -6.333 1.00 0.00 C ATOM 119 CD LYS A 11 66.041 -1.534 -7.119 1.00 0.00 C ATOM 120 CE LYS A 11 65.338 -1.485 -8.468 1.00 0.00 C ATOM 121 NZ LYS A 11 63.999 -0.836 -8.377 1.00 0.00 N ATOM 0 HA LYS A 11 67.425 -5.071 -6.815 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.729 -3.215 -4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.748 -2.909 -5.926 1.00 0.00 H new ATOM 0 HG2 LYS A 11 65.206 -3.503 -7.010 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.872 -2.504 -5.609 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.794 -0.641 -6.546 1.00 0.00 H new ATOM 0 HD3 LYS A 11 67.121 -1.528 -7.269 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.957 -0.940 -9.180 1.00 0.00 H new ATOM 0 HE3 LYS A 11 65.224 -2.498 -8.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 63.635 -0.654 -9.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 63.343 -1.464 -7.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 64.084 0.064 -7.862 1.00 0.00 H new ATOM 135 N THR A 12 68.916 -4.956 -4.488 1.00 0.00 N ATOM 136 CA THR A 12 69.851 -5.501 -3.515 1.00 0.00 C ATOM 137 C THR A 12 70.170 -4.466 -2.446 1.00 0.00 C ATOM 138 O THR A 12 71.331 -4.251 -2.092 1.00 0.00 O ATOM 139 CB THR A 12 71.133 -5.950 -4.212 1.00 0.00 C ATOM 140 OG1 THR A 12 72.116 -6.333 -3.262 1.00 0.00 O ATOM 141 CG2 THR A 12 71.736 -4.886 -5.097 1.00 0.00 C ATOM 0 H THR A 12 69.199 -4.062 -4.888 1.00 0.00 H new ATOM 0 HA THR A 12 69.389 -6.364 -3.035 1.00 0.00 H new ATOM 0 HB THR A 12 70.841 -6.794 -4.837 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.283 -5.589 -2.646 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.644 -5.271 -5.561 1.00 0.00 H new ATOM 0 HG22 THR A 12 71.021 -4.609 -5.872 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.979 -4.009 -4.497 1.00 0.00 H new ATOM 149 N GLU A 13 69.125 -3.799 -1.971 1.00 0.00 N ATOM 150 CA GLU A 13 69.256 -2.770 -0.975 1.00 0.00 C ATOM 151 C GLU A 13 68.325 -3.036 0.229 1.00 0.00 C ATOM 152 O GLU A 13 67.583 -4.013 0.231 1.00 0.00 O ATOM 153 CB GLU A 13 68.950 -1.423 -1.614 1.00 0.00 C ATOM 154 CG GLU A 13 70.182 -0.598 -1.955 1.00 0.00 C ATOM 155 CD GLU A 13 70.019 0.226 -3.220 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.372 1.292 -3.154 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.544 -0.193 -4.274 1.00 0.00 O ATOM 0 H GLU A 13 68.165 -3.965 -2.273 1.00 0.00 H new ATOM 0 HA GLU A 13 70.277 -2.767 -0.595 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.374 -1.588 -2.525 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.318 -0.848 -0.937 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.407 0.068 -1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 13 71.037 -1.264 -2.071 1.00 0.00 H new ATOM 164 N LEU A 14 68.382 -2.179 1.258 1.00 0.00 N ATOM 165 CA LEU A 14 67.540 -2.350 2.447 1.00 0.00 C ATOM 166 C LEU A 14 67.280 -1.029 3.162 1.00 0.00 C ATOM 167 O LEU A 14 68.077 -0.096 3.090 1.00 0.00 O ATOM 168 CB LEU A 14 68.142 -3.341 3.458 1.00 0.00 C ATOM 169 CG LEU A 14 69.666 -3.342 3.616 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.320 -4.242 2.585 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.224 -1.932 3.536 1.00 0.00 C ATOM 0 H LEU A 14 68.998 -1.367 1.290 1.00 0.00 H new ATOM 0 HA LEU A 14 66.598 -2.752 2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.701 -3.137 4.434 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.832 -4.346 3.172 1.00 0.00 H new ATOM 0 HG LEU A 14 69.898 -3.739 4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.401 -4.224 2.720 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.956 -5.262 2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.073 -3.888 1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.307 -1.962 3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.974 -1.496 2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.792 -1.324 4.331 1.00 0.00 H new ATOM 183 N CYS A 15 66.153 -0.980 3.865 1.00 0.00 N ATOM 184 CA CYS A 15 65.746 0.195 4.619 1.00 0.00 C ATOM 185 C CYS A 15 66.584 0.294 5.897 1.00 0.00 C ATOM 186 O CYS A 15 66.157 -0.150 6.963 1.00 0.00 O ATOM 187 CB CYS A 15 64.228 0.115 4.940 1.00 0.00 C ATOM 188 SG CYS A 15 63.441 1.657 5.563 1.00 0.00 S ATOM 0 H CYS A 15 65.496 -1.758 3.926 1.00 0.00 H new ATOM 0 HA CYS A 15 65.916 1.095 4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.704 -0.195 4.036 1.00 0.00 H new ATOM 0 HB3 CYS A 15 64.076 -0.669 5.681 1.00 0.00 H new ATOM 0 HG CYS A 15 63.029 2.371 4.558 1.00 0.00 H new ATOM 193 N ARG A 16 67.785 0.871 5.782 1.00 0.00 N ATOM 194 CA ARG A 16 68.683 0.999 6.912 1.00 0.00 C ATOM 195 C ARG A 16 68.259 2.135 7.849 1.00 0.00 C ATOM 196 O ARG A 16 67.355 1.970 8.668 1.00 0.00 O ATOM 197 CB ARG A 16 70.113 1.216 6.406 1.00 0.00 C ATOM 198 CG ARG A 16 70.913 -0.069 6.301 1.00 0.00 C ATOM 199 CD ARG A 16 72.324 0.198 5.820 1.00 0.00 C ATOM 200 NE ARG A 16 73.041 1.093 6.725 1.00 0.00 N ATOM 201 CZ ARG A 16 74.364 1.204 6.761 1.00 0.00 C ATOM 202 NH1 ARG A 16 75.115 0.476 5.952 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.940 2.045 7.609 1.00 0.00 N ATOM 0 H ARG A 16 68.150 1.255 4.910 1.00 0.00 H new ATOM 0 HA ARG A 16 68.640 0.076 7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 16 70.076 1.694 5.427 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.628 1.903 7.077 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.945 -0.560 7.274 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.416 -0.754 5.614 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.865 -0.745 5.736 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.292 0.637 4.823 1.00 0.00 H new ATOM 0 HE ARG A 16 72.493 1.666 7.367 1.00 0.00 H new ATOM 0 HH11 ARG A 16 74.679 -0.173 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 16 76.131 0.564 5.982 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.367 2.609 8.236 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.956 2.128 7.634 1.00 0.00 H new ATOM 217 N THR A 17 68.922 3.286 7.726 1.00 0.00 N ATOM 218 CA THR A 17 68.618 4.447 8.553 1.00 0.00 C ATOM 219 C THR A 17 67.275 5.043 8.155 1.00 0.00 C ATOM 220 O THR A 17 66.633 5.751 8.927 1.00 0.00 O ATOM 221 CB THR A 17 69.722 5.499 8.419 1.00 0.00 C ATOM 222 OG1 THR A 17 69.472 6.602 9.271 1.00 0.00 O ATOM 223 CG2 THR A 17 69.875 6.032 7.011 1.00 0.00 C ATOM 0 H THR A 17 69.677 3.436 7.056 1.00 0.00 H new ATOM 0 HA THR A 17 68.564 4.127 9.593 1.00 0.00 H new ATOM 0 HB THR A 17 70.642 4.986 8.698 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.190 7.262 9.171 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.674 6.773 6.987 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.120 5.212 6.336 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.941 6.496 6.694 1.00 0.00 H new ATOM 231 N TYR A 18 66.867 4.730 6.934 1.00 0.00 N ATOM 232 CA TYR A 18 65.630 5.194 6.359 1.00 0.00 C ATOM 233 C TYR A 18 64.438 4.865 7.249 1.00 0.00 C ATOM 234 O TYR A 18 63.593 5.719 7.518 1.00 0.00 O ATOM 235 CB TYR A 18 65.476 4.507 5.015 1.00 0.00 C ATOM 236 CG TYR A 18 66.396 5.043 3.940 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.716 5.376 4.214 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.927 5.264 2.659 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.541 5.894 3.233 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.738 5.789 1.678 1.00 0.00 C ATOM 241 CZ TYR A 18 68.045 6.100 1.967 1.00 0.00 C ATOM 242 OH TYR A 18 68.858 6.630 0.991 1.00 0.00 O ATOM 0 H TYR A 18 67.405 4.132 6.307 1.00 0.00 H new ATOM 0 HA TYR A 18 65.658 6.278 6.252 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.663 3.441 5.140 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.444 4.612 4.681 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.105 5.228 5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.902 5.020 2.422 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.569 6.135 3.460 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.348 5.956 0.685 1.00 0.00 H new ATOM 0 HH TYR A 18 68.443 6.500 0.113 1.00 0.00 H new ATOM 252 N SER A 19 64.381 3.615 7.699 1.00 0.00 N ATOM 253 CA SER A 19 63.302 3.138 8.557 1.00 0.00 C ATOM 254 C SER A 19 63.064 4.060 9.751 1.00 0.00 C ATOM 255 O SER A 19 62.027 3.983 10.407 1.00 0.00 O ATOM 256 CB SER A 19 63.618 1.723 9.044 1.00 0.00 C ATOM 257 OG SER A 19 62.475 0.885 8.990 1.00 0.00 O ATOM 0 H SER A 19 65.080 2.906 7.479 1.00 0.00 H new ATOM 0 HA SER A 19 62.387 3.132 7.964 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.412 1.296 8.432 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.991 1.765 10.067 1.00 0.00 H new ATOM 0 HG SER A 19 62.712 -0.012 9.306 1.00 0.00 H new ATOM 263 N GLU A 20 64.017 4.938 10.015 1.00 0.00 N ATOM 264 CA GLU A 20 63.908 5.878 11.114 1.00 0.00 C ATOM 265 C GLU A 20 63.339 7.199 10.634 1.00 0.00 C ATOM 266 O GLU A 20 63.642 8.264 11.172 1.00 0.00 O ATOM 267 CB GLU A 20 65.267 6.087 11.767 1.00 0.00 C ATOM 268 CG GLU A 20 65.240 5.818 13.251 1.00 0.00 C ATOM 269 CD GLU A 20 66.076 6.807 14.036 1.00 0.00 C ATOM 270 OE1 GLU A 20 65.960 8.020 13.771 1.00 0.00 O ATOM 271 OE2 GLU A 20 66.849 6.368 14.914 1.00 0.00 O ATOM 0 H GLU A 20 64.880 5.018 9.478 1.00 0.00 H new ATOM 0 HA GLU A 20 63.226 5.463 11.856 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.998 5.431 11.295 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.597 7.111 11.592 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.210 5.857 13.605 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.605 4.808 13.440 1.00 0.00 H new ATOM 278 N SER A 21 62.497 7.107 9.623 1.00 0.00 N ATOM 279 CA SER A 21 61.842 8.279 9.046 1.00 0.00 C ATOM 280 C SER A 21 62.819 9.148 8.255 1.00 0.00 C ATOM 281 O SER A 21 62.540 10.317 7.988 1.00 0.00 O ATOM 282 CB SER A 21 61.182 9.107 10.154 1.00 0.00 C ATOM 283 OG SER A 21 60.677 8.269 11.182 1.00 0.00 O ATOM 0 H SER A 21 62.244 6.226 9.176 1.00 0.00 H new ATOM 0 HA SER A 21 61.081 7.924 8.351 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.907 9.805 10.572 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.371 9.703 9.734 1.00 0.00 H new ATOM 0 HG SER A 21 60.262 8.820 11.879 1.00 0.00 H new ATOM 289 N GLY A 22 63.962 8.582 7.879 1.00 0.00 N ATOM 290 CA GLY A 22 64.943 9.332 7.129 1.00 0.00 C ATOM 291 C GLY A 22 64.432 9.786 5.779 1.00 0.00 C ATOM 292 O GLY A 22 63.870 10.875 5.644 1.00 0.00 O ATOM 0 H GLY A 22 64.223 7.617 8.082 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.247 10.204 7.708 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.832 8.717 6.987 1.00 0.00 H new ATOM 296 N ARG A 23 64.661 8.954 4.782 1.00 0.00 N ATOM 297 CA ARG A 23 64.256 9.248 3.414 1.00 0.00 C ATOM 298 C ARG A 23 63.210 8.278 2.906 1.00 0.00 C ATOM 299 O ARG A 23 62.100 8.653 2.528 1.00 0.00 O ATOM 300 CB ARG A 23 65.469 9.171 2.495 1.00 0.00 C ATOM 301 CG ARG A 23 65.195 9.598 1.061 1.00 0.00 C ATOM 302 CD ARG A 23 65.565 8.494 0.074 1.00 0.00 C ATOM 303 NE ARG A 23 65.944 9.023 -1.236 1.00 0.00 N ATOM 304 CZ ARG A 23 67.204 9.227 -1.620 1.00 0.00 C ATOM 305 NH1 ARG A 23 68.208 9.024 -0.773 1.00 0.00 N ATOM 306 NH2 ARG A 23 67.462 9.646 -2.854 1.00 0.00 N ATOM 0 H ARG A 23 65.132 8.056 4.893 1.00 0.00 H new ATOM 0 HA ARG A 23 63.826 10.250 3.413 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.261 9.799 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.844 8.147 2.492 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.140 9.850 0.949 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.764 10.499 0.832 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.391 7.909 0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.720 7.815 -0.042 1.00 0.00 H new ATOM 0 HE ARG A 23 65.199 9.249 -1.895 1.00 0.00 H new ATOM 0 HH11 ARG A 23 68.017 8.710 0.178 1.00 0.00 H new ATOM 0 HH12 ARG A 23 69.169 9.182 -1.074 1.00 0.00 H new ATOM 0 HH21 ARG A 23 66.696 9.811 -3.507 1.00 0.00 H new ATOM 0 HH22 ARG A 23 68.426 9.802 -3.148 1.00 0.00 H new ATOM 320 N CYS A 24 63.608 7.030 2.880 1.00 0.00 N ATOM 321 CA CYS A 24 62.769 5.949 2.377 1.00 0.00 C ATOM 322 C CYS A 24 62.537 6.183 0.884 1.00 0.00 C ATOM 323 O CYS A 24 61.537 6.785 0.479 1.00 0.00 O ATOM 324 CB CYS A 24 61.436 5.857 3.125 1.00 0.00 C ATOM 325 SG CYS A 24 61.434 4.744 4.585 1.00 0.00 S ATOM 0 H CYS A 24 64.525 6.725 3.206 1.00 0.00 H new ATOM 0 HA CYS A 24 63.278 4.999 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.151 6.857 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.669 5.518 2.428 1.00 0.00 H new ATOM 0 HG CYS A 24 60.256 4.751 5.134 1.00 0.00 H new ATOM 330 N ARG A 25 63.500 5.735 0.079 1.00 0.00 N ATOM 331 CA ARG A 25 63.462 5.910 -1.374 1.00 0.00 C ATOM 332 C ARG A 25 62.166 5.381 -2.000 1.00 0.00 C ATOM 333 O ARG A 25 61.823 5.734 -3.125 1.00 0.00 O ATOM 334 CB ARG A 25 64.689 5.241 -1.999 1.00 0.00 C ATOM 335 CG ARG A 25 64.727 5.297 -3.519 1.00 0.00 C ATOM 336 CD ARG A 25 64.887 6.723 -4.022 1.00 0.00 C ATOM 337 NE ARG A 25 64.387 6.885 -5.385 1.00 0.00 N ATOM 338 CZ ARG A 25 65.068 6.515 -6.467 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.271 5.967 -6.345 1.00 0.00 N ATOM 340 NH2 ARG A 25 64.549 6.696 -7.672 1.00 0.00 N ATOM 0 H ARG A 25 64.327 5.241 0.414 1.00 0.00 H new ATOM 0 HA ARG A 25 63.483 6.980 -1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.587 5.718 -1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.719 4.198 -1.685 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.552 4.686 -3.886 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.809 4.869 -3.923 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.354 7.403 -3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.940 7.003 -3.987 1.00 0.00 H new ATOM 0 HE ARG A 25 63.466 7.304 -5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.677 5.828 -5.420 1.00 0.00 H new ATOM 0 HH12 ARG A 25 66.790 5.685 -7.177 1.00 0.00 H new ATOM 0 HH21 ARG A 25 63.626 7.119 -7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 25 65.072 6.412 -8.500 1.00 0.00 H new ATOM 354 N TYR A 26 61.445 4.558 -1.253 1.00 0.00 N ATOM 355 CA TYR A 26 60.168 3.998 -1.694 1.00 0.00 C ATOM 356 C TYR A 26 59.194 4.036 -0.526 1.00 0.00 C ATOM 357 O TYR A 26 58.558 3.038 -0.203 1.00 0.00 O ATOM 358 CB TYR A 26 60.331 2.549 -2.163 1.00 0.00 C ATOM 359 CG TYR A 26 61.109 2.374 -3.447 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.014 3.292 -4.481 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.934 1.272 -3.623 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.720 3.120 -5.656 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.644 1.092 -4.792 1.00 0.00 C ATOM 364 CZ TYR A 26 62.536 2.019 -5.804 1.00 0.00 C ATOM 365 OH TYR A 26 63.243 1.843 -6.971 1.00 0.00 O ATOM 0 H TYR A 26 61.727 4.256 -0.320 1.00 0.00 H new ATOM 0 HA TYR A 26 59.796 4.588 -2.531 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.828 1.982 -1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.341 2.112 -2.294 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.377 4.157 -4.366 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.022 0.543 -2.831 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.633 3.843 -6.453 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.281 0.228 -4.913 1.00 0.00 H new ATOM 0 HH TYR A 26 64.183 1.664 -6.760 1.00 0.00 H new ATOM 375 N GLY A 27 59.069 5.208 0.088 1.00 0.00 N ATOM 376 CA GLY A 27 58.179 5.370 1.228 1.00 0.00 C ATOM 377 C GLY A 27 56.885 4.588 1.101 1.00 0.00 C ATOM 378 O GLY A 27 56.147 4.732 0.128 1.00 0.00 O ATOM 0 H GLY A 27 59.570 6.054 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.698 5.053 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 27 57.945 6.428 1.349 1.00 0.00 H new ATOM 382 N ALA A 28 56.632 3.737 2.096 1.00 0.00 N ATOM 383 CA ALA A 28 55.438 2.890 2.142 1.00 0.00 C ATOM 384 C ALA A 28 55.513 1.726 1.160 1.00 0.00 C ATOM 385 O ALA A 28 54.792 0.739 1.297 1.00 0.00 O ATOM 386 CB ALA A 28 54.181 3.713 1.892 1.00 0.00 C ATOM 0 H ALA A 28 57.252 3.615 2.897 1.00 0.00 H new ATOM 0 HA ALA A 28 55.391 2.466 3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.307 3.063 1.931 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.093 4.485 2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.242 4.181 0.909 1.00 0.00 H new ATOM 392 N LYS A 29 56.380 1.850 0.169 1.00 0.00 N ATOM 393 CA LYS A 29 56.549 0.836 -0.834 1.00 0.00 C ATOM 394 C LYS A 29 57.990 0.353 -0.889 1.00 0.00 C ATOM 395 O LYS A 29 58.408 -0.254 -1.874 1.00 0.00 O ATOM 396 CB LYS A 29 56.156 1.403 -2.186 1.00 0.00 C ATOM 397 CG LYS A 29 55.586 0.364 -3.115 1.00 0.00 C ATOM 398 CD LYS A 29 54.208 0.763 -3.613 1.00 0.00 C ATOM 399 CE LYS A 29 53.141 0.495 -2.563 1.00 0.00 C ATOM 400 NZ LYS A 29 52.407 -0.774 -2.823 1.00 0.00 N ATOM 0 H LYS A 29 56.984 2.663 0.045 1.00 0.00 H new ATOM 0 HA LYS A 29 55.913 -0.012 -0.580 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.422 2.196 -2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.030 1.858 -2.651 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.256 0.226 -3.964 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.525 -0.594 -2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.206 1.821 -3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.973 0.210 -4.522 1.00 0.00 H new ATOM 0 HE2 LYS A 29 53.605 0.450 -1.578 1.00 0.00 H new ATOM 0 HE3 LYS A 29 52.435 1.325 -2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 51.690 -0.918 -2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 51.942 -0.722 -3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 53.076 -1.570 -2.815 1.00 0.00 H new ATOM 414 N CYS A 30 58.765 0.646 0.155 1.00 0.00 N ATOM 415 CA CYS A 30 60.173 0.269 0.162 1.00 0.00 C ATOM 416 C CYS A 30 60.410 -1.180 0.535 1.00 0.00 C ATOM 417 O CYS A 30 59.886 -1.697 1.522 1.00 0.00 O ATOM 418 CB CYS A 30 60.999 1.176 1.069 1.00 0.00 C ATOM 419 SG CYS A 30 60.520 1.177 2.830 1.00 0.00 S ATOM 0 H CYS A 30 58.447 1.135 0.992 1.00 0.00 H new ATOM 0 HA CYS A 30 60.504 0.396 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.045 0.878 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.931 2.196 0.692 1.00 0.00 H new ATOM 0 HG CYS A 30 60.051 0.008 3.153 1.00 0.00 H new ATOM 424 N GLN A 31 61.223 -1.814 -0.289 1.00 0.00 N ATOM 425 CA GLN A 31 61.598 -3.200 -0.114 1.00 0.00 C ATOM 426 C GLN A 31 63.110 -3.355 -0.222 1.00 0.00 C ATOM 427 O GLN A 31 63.671 -4.376 0.179 1.00 0.00 O ATOM 428 CB GLN A 31 60.917 -4.055 -1.169 1.00 0.00 C ATOM 429 CG GLN A 31 59.982 -5.100 -0.605 1.00 0.00 C ATOM 430 CD GLN A 31 60.072 -6.417 -1.350 1.00 0.00 C ATOM 431 OE1 GLN A 31 60.287 -7.471 -0.751 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.917 -6.362 -2.668 1.00 0.00 N ATOM 0 H GLN A 31 61.645 -1.374 -1.107 1.00 0.00 H new ATOM 0 HA GLN A 31 61.280 -3.528 0.876 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.356 -3.406 -1.841 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.681 -4.551 -1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.216 -5.264 0.447 1.00 0.00 H new ATOM 0 HG3 GLN A 31 58.958 -4.730 -0.650 1.00 0.00 H new ATOM 0 HE21 GLN A 31 59.740 -5.467 -3.124 1.00 0.00 H new ATOM 0 HE22 GLN A 31 59.975 -7.215 -3.224 1.00 0.00 H new ATOM 441 N PHE A 32 63.761 -2.339 -0.785 1.00 0.00 N ATOM 442 CA PHE A 32 65.202 -2.381 -0.974 1.00 0.00 C ATOM 443 C PHE A 32 65.829 -0.994 -1.121 1.00 0.00 C ATOM 444 O PHE A 32 66.348 -0.440 -0.152 1.00 0.00 O ATOM 445 CB PHE A 32 65.527 -3.200 -2.214 1.00 0.00 C ATOM 446 CG PHE A 32 65.259 -4.658 -2.065 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.022 -5.176 -2.394 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.249 -5.509 -1.625 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.775 -6.532 -2.286 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.016 -6.865 -1.509 1.00 0.00 C ATOM 451 CZ PHE A 32 64.776 -7.379 -1.839 1.00 0.00 C ATOM 0 H PHE A 32 63.314 -1.484 -1.115 1.00 0.00 H new ATOM 0 HA PHE A 32 65.623 -2.837 -0.078 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.944 -2.818 -3.052 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.578 -3.058 -2.465 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.240 -4.516 -2.739 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.219 -5.111 -1.368 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.806 -6.929 -2.549 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.800 -7.522 -1.162 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.588 -8.439 -1.749 1.00 0.00 H new ATOM 461 N ALA A 33 65.820 -0.467 -2.355 1.00 0.00 N ATOM 462 CA ALA A 33 66.425 0.834 -2.663 1.00 0.00 C ATOM 463 C ALA A 33 66.283 1.818 -1.511 1.00 0.00 C ATOM 464 O ALA A 33 65.193 2.296 -1.241 1.00 0.00 O ATOM 465 CB ALA A 33 65.816 1.416 -3.931 1.00 0.00 C ATOM 0 H ALA A 33 65.396 -0.928 -3.160 1.00 0.00 H new ATOM 0 HA ALA A 33 67.490 0.666 -2.821 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.275 2.381 -4.146 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.993 0.736 -4.765 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.743 1.548 -3.792 1.00 0.00 H new ATOM 471 N HIS A 34 67.398 2.116 -0.843 1.00 0.00 N ATOM 472 CA HIS A 34 67.404 3.040 0.297 1.00 0.00 C ATOM 473 C HIS A 34 68.863 3.474 0.637 1.00 0.00 C ATOM 474 O HIS A 34 69.621 3.814 -0.271 1.00 0.00 O ATOM 475 CB HIS A 34 66.738 2.338 1.489 1.00 0.00 C ATOM 476 CG HIS A 34 65.296 2.631 1.701 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.359 2.945 0.741 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.642 2.641 2.865 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.186 3.129 1.374 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.329 2.945 2.670 1.00 0.00 N ATOM 0 H HIS A 34 68.314 1.730 -1.072 1.00 0.00 H new ATOM 0 HA HIS A 34 66.847 3.945 0.054 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.854 1.262 1.361 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.280 2.612 2.394 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.524 3.023 -0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.091 2.437 3.826 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.258 3.391 0.888 1.00 0.00 H new ATOM 488 N GLY A 35 69.257 3.463 1.933 1.00 0.00 N ATOM 489 CA GLY A 35 70.600 3.850 2.339 1.00 0.00 C ATOM 490 C GLY A 35 71.685 3.141 1.552 1.00 0.00 C ATOM 491 O GLY A 35 71.860 3.383 0.357 1.00 0.00 O ATOM 0 H GLY A 35 68.651 3.187 2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.715 4.927 2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.729 3.635 3.400 1.00 0.00 H new ATOM 495 N LEU A 36 72.413 2.255 2.224 1.00 0.00 N ATOM 496 CA LEU A 36 73.481 1.500 1.587 1.00 0.00 C ATOM 497 C LEU A 36 72.888 0.399 0.710 1.00 0.00 C ATOM 498 O LEU A 36 72.711 0.584 -0.495 1.00 0.00 O ATOM 499 CB LEU A 36 74.411 0.911 2.654 1.00 0.00 C ATOM 500 CG LEU A 36 75.483 -0.036 2.118 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.811 0.693 1.969 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.630 -1.257 3.019 1.00 0.00 C ATOM 0 H LEU A 36 72.280 2.043 3.213 1.00 0.00 H new ATOM 0 HA LEU A 36 74.066 2.165 0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.900 1.730 3.181 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.807 0.376 3.387 1.00 0.00 H new ATOM 0 HG LEU A 36 75.171 -0.384 1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.564 0.004 1.586 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.694 1.525 1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 36 77.128 1.074 2.940 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.399 -1.916 2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.915 -0.937 4.021 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.681 -1.792 3.065 1.00 0.00 H new ATOM 514 N GLY A 37 72.546 -0.728 1.326 1.00 0.00 N ATOM 515 CA GLY A 37 71.948 -1.821 0.599 1.00 0.00 C ATOM 516 C GLY A 37 72.900 -2.491 -0.367 1.00 0.00 C ATOM 517 O GLY A 37 73.081 -2.041 -1.502 1.00 0.00 O ATOM 0 H GLY A 37 72.676 -0.900 2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.581 -2.562 1.309 1.00 0.00 H new ATOM 0 HA3 GLY A 37 71.083 -1.451 0.048 1.00 0.00 H new