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 11 LYS NZ :NH3+ -141:sc= -0.379 (180deg=0) USER MOD Set 1.2: A 31 GLN : amide:sc= -0.42 K(o=-0.8,f=0.62) USER MOD Set 2.1: A 15 CYS SG : rot 87:sc= -3.85 USER MOD Set 2.2: A 24 CYS SG : rot 69:sc= 0.0639 USER MOD Set 2.3: A 30 CYS SG : rot -180:sc= 0.0409 USER MOD Set 2.4: A 34 HIS : no HE2:sc= -29.9! C(o=-34!,f=-37!) USER MOD Single : A 12 THR OG1 : rot -66:sc= 1.16 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 114:sc= 0.98 USER MOD Single : A 19 SER OG : rot -70:sc= 0.166 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 ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.963 -6.406 -5.935 1.00 0.00 N ATOM 114 CA LYS A 11 67.106 -5.513 -5.832 1.00 0.00 C ATOM 115 C LYS A 11 68.136 -6.013 -4.825 1.00 0.00 C ATOM 116 O LYS A 11 68.126 -7.178 -4.426 1.00 0.00 O ATOM 117 CB LYS A 11 66.639 -4.099 -5.461 1.00 0.00 C ATOM 118 CG LYS A 11 65.210 -3.800 -5.890 1.00 0.00 C ATOM 119 CD LYS A 11 65.005 -2.323 -6.182 1.00 0.00 C ATOM 120 CE LYS A 11 63.700 -2.077 -6.925 1.00 0.00 C ATOM 121 NZ LYS A 11 62.578 -1.773 -5.995 1.00 0.00 N ATOM 0 HA LYS A 11 67.593 -5.489 -6.807 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.721 -3.969 -4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.308 -3.372 -5.921 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.968 -4.383 -6.779 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.522 -4.114 -5.105 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.004 -1.763 -5.247 1.00 0.00 H new ATOM 0 HD3 LYS A 11 65.839 -1.949 -6.776 1.00 0.00 H new ATOM 0 HE2 LYS A 11 63.829 -1.248 -7.620 1.00 0.00 H new ATOM 0 HE3 LYS A 11 63.450 -2.956 -7.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 61.710 -2.233 -6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 62.808 -2.128 -5.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 62.431 -0.744 -5.953 1.00 0.00 H new ATOM 135 N THR A 12 69.037 -5.118 -4.443 1.00 0.00 N ATOM 136 CA THR A 12 70.102 -5.448 -3.498 1.00 0.00 C ATOM 137 C THR A 12 70.252 -4.378 -2.425 1.00 0.00 C ATOM 138 O THR A 12 71.370 -4.056 -2.013 1.00 0.00 O ATOM 139 CB THR A 12 71.429 -5.600 -4.235 1.00 0.00 C ATOM 140 OG1 THR A 12 72.475 -5.875 -3.321 1.00 0.00 O ATOM 141 CG2 THR A 12 71.818 -4.369 -5.029 1.00 0.00 C ATOM 0 H THR A 12 69.054 -4.153 -4.773 1.00 0.00 H new ATOM 0 HA THR A 12 69.830 -6.387 -3.016 1.00 0.00 H new ATOM 0 HB THR A 12 71.285 -6.426 -4.931 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.618 -5.096 -2.743 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.771 -4.544 -5.528 1.00 0.00 H new ATOM 0 HG22 THR A 12 71.051 -4.159 -5.774 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.912 -3.517 -4.356 1.00 0.00 H new ATOM 149 N GLU A 13 69.135 -3.802 -1.998 1.00 0.00 N ATOM 150 CA GLU A 13 69.158 -2.761 -1.005 1.00 0.00 C ATOM 151 C GLU A 13 68.214 -3.070 0.163 1.00 0.00 C ATOM 152 O GLU A 13 67.630 -4.149 0.228 1.00 0.00 O ATOM 153 CB GLU A 13 68.808 -1.435 -1.658 1.00 0.00 C ATOM 154 CG GLU A 13 70.008 -0.535 -1.865 1.00 0.00 C ATOM 155 CD GLU A 13 70.021 0.132 -3.228 1.00 0.00 C ATOM 156 OE1 GLU A 13 70.362 -0.548 -4.219 1.00 0.00 O ATOM 157 OE2 GLU A 13 69.689 1.333 -3.306 1.00 0.00 O ATOM 0 H GLU A 13 68.203 -4.047 -2.332 1.00 0.00 H new ATOM 0 HA GLU A 13 70.163 -2.700 -0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.335 -1.626 -2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.075 -0.916 -1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.017 0.232 -1.091 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.919 -1.121 -1.744 1.00 0.00 H new ATOM 164 N LEU A 14 68.083 -2.123 1.094 1.00 0.00 N ATOM 165 CA LEU A 14 67.226 -2.309 2.260 1.00 0.00 C ATOM 166 C LEU A 14 67.023 -1.013 3.038 1.00 0.00 C ATOM 167 O LEU A 14 67.901 -0.155 3.085 1.00 0.00 O ATOM 168 CB LEU A 14 67.796 -3.376 3.205 1.00 0.00 C ATOM 169 CG LEU A 14 69.319 -3.384 3.429 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.001 -4.356 2.480 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.919 -1.988 3.310 1.00 0.00 C ATOM 0 H LEU A 14 68.560 -1.222 1.061 1.00 0.00 H new ATOM 0 HA LEU A 14 66.260 -2.639 1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.314 -3.259 4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.507 -4.355 2.822 1.00 0.00 H new ATOM 0 HG LEU A 14 69.496 -3.723 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.076 -4.344 2.658 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.616 -5.362 2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.800 -4.061 1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 14 70.995 -2.039 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.723 -1.592 2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.468 -1.333 4.056 1.00 0.00 H new ATOM 183 N CYS A 15 65.850 -0.891 3.648 1.00 0.00 N ATOM 184 CA CYS A 15 65.496 0.278 4.434 1.00 0.00 C ATOM 185 C CYS A 15 66.339 0.308 5.716 1.00 0.00 C ATOM 186 O CYS A 15 65.859 -0.057 6.789 1.00 0.00 O ATOM 187 CB CYS A 15 63.978 0.235 4.754 1.00 0.00 C ATOM 188 SG CYS A 15 63.227 1.778 5.411 1.00 0.00 S ATOM 0 H CYS A 15 65.119 -1.602 3.610 1.00 0.00 H new ATOM 0 HA CYS A 15 65.703 1.189 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.446 -0.041 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.806 -0.562 5.478 1.00 0.00 H new ATOM 0 HG CYS A 15 62.867 2.541 4.422 1.00 0.00 H new ATOM 193 N ARG A 16 67.606 0.736 5.598 1.00 0.00 N ATOM 194 CA ARG A 16 68.509 0.784 6.739 1.00 0.00 C ATOM 195 C ARG A 16 68.093 1.860 7.749 1.00 0.00 C ATOM 196 O ARG A 16 67.247 1.616 8.612 1.00 0.00 O ATOM 197 CB ARG A 16 69.955 1.011 6.266 1.00 0.00 C ATOM 198 CG ARG A 16 70.790 -0.261 6.272 1.00 0.00 C ATOM 199 CD ARG A 16 72.126 -0.069 5.573 1.00 0.00 C ATOM 200 NE ARG A 16 72.650 -1.329 5.047 1.00 0.00 N ATOM 201 CZ ARG A 16 73.067 -2.335 5.811 1.00 0.00 C ATOM 202 NH1 ARG A 16 73.074 -2.220 7.132 1.00 0.00 N ATOM 203 NH2 ARG A 16 73.489 -3.458 5.249 1.00 0.00 N ATOM 0 H ARG A 16 68.020 1.052 4.721 1.00 0.00 H new ATOM 0 HA ARG A 16 68.452 -0.178 7.249 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.941 1.425 5.258 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.429 1.753 6.908 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.961 -0.577 7.301 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.236 -1.061 5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.010 0.645 4.758 1.00 0.00 H new ATOM 0 HD3 ARG A 16 72.844 0.359 6.272 1.00 0.00 H new ATOM 0 HE ARG A 16 72.699 -1.443 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 16 72.758 -1.355 7.570 1.00 0.00 H new ATOM 0 HH12 ARG A 16 73.395 -2.997 7.710 1.00 0.00 H new ATOM 0 HH21 ARG A 16 73.494 -3.550 4.233 1.00 0.00 H new ATOM 0 HH22 ARG A 16 73.809 -4.231 5.832 1.00 0.00 H new ATOM 217 N THR A 17 68.696 3.041 7.642 1.00 0.00 N ATOM 218 CA THR A 17 68.396 4.151 8.537 1.00 0.00 C ATOM 219 C THR A 17 67.086 4.815 8.133 1.00 0.00 C ATOM 220 O THR A 17 66.429 5.490 8.925 1.00 0.00 O ATOM 221 CB THR A 17 69.529 5.179 8.506 1.00 0.00 C ATOM 222 OG1 THR A 17 69.322 6.185 9.482 1.00 0.00 O ATOM 223 CG2 THR A 17 69.679 5.865 7.164 1.00 0.00 C ATOM 0 H THR A 17 69.402 3.253 6.937 1.00 0.00 H new ATOM 0 HA THR A 17 68.299 3.761 9.550 1.00 0.00 H new ATOM 0 HB THR A 17 70.438 4.612 8.710 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.058 6.831 9.447 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.500 6.581 7.211 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.891 5.121 6.396 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.755 6.388 6.917 1.00 0.00 H new ATOM 231 N TYR A 18 66.738 4.606 6.877 1.00 0.00 N ATOM 232 CA TYR A 18 65.551 5.148 6.267 1.00 0.00 C ATOM 233 C TYR A 18 64.292 4.879 7.095 1.00 0.00 C ATOM 234 O TYR A 18 63.437 5.752 7.241 1.00 0.00 O ATOM 235 CB TYR A 18 65.439 4.497 4.900 1.00 0.00 C ATOM 236 CG TYR A 18 66.377 5.084 3.865 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.712 5.327 4.150 1.00 0.00 C ATOM 238 CD2 TYR A 18 65.912 5.438 2.616 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.555 5.897 3.217 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.741 6.021 1.678 1.00 0.00 C ATOM 241 CZ TYR A 18 68.062 6.247 1.983 1.00 0.00 C ATOM 242 OH TYR A 18 68.892 6.826 1.052 1.00 0.00 O ATOM 0 H TYR A 18 67.294 4.037 6.239 1.00 0.00 H new ATOM 0 HA TYR A 18 65.631 6.233 6.196 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.642 3.431 4.998 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.413 4.595 4.544 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.101 5.065 5.123 1.00 0.00 H new ATOM 0 HD2 TYR A 18 64.877 5.255 2.366 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.595 6.067 3.455 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.353 6.298 0.709 1.00 0.00 H new ATOM 0 HH TYR A 18 69.007 6.217 0.293 1.00 0.00 H new ATOM 252 N SER A 19 64.171 3.654 7.600 1.00 0.00 N ATOM 253 CA SER A 19 63.007 3.250 8.382 1.00 0.00 C ATOM 254 C SER A 19 62.776 4.151 9.581 1.00 0.00 C ATOM 255 O SER A 19 61.638 4.462 9.930 1.00 0.00 O ATOM 256 CB SER A 19 63.147 1.797 8.842 1.00 0.00 C ATOM 257 OG SER A 19 64.324 1.616 9.611 1.00 0.00 O ATOM 0 H SER A 19 64.870 2.920 7.480 1.00 0.00 H new ATOM 0 HA SER A 19 62.139 3.343 7.729 1.00 0.00 H new ATOM 0 HB2 SER A 19 62.276 1.514 9.433 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.171 1.138 7.974 1.00 0.00 H new ATOM 0 HG SER A 19 65.110 1.695 9.030 1.00 0.00 H new ATOM 263 N GLU A 20 63.857 4.566 10.203 1.00 0.00 N ATOM 264 CA GLU A 20 63.777 5.438 11.368 1.00 0.00 C ATOM 265 C GLU A 20 63.015 6.710 11.022 1.00 0.00 C ATOM 266 O GLU A 20 62.114 7.127 11.750 1.00 0.00 O ATOM 267 CB GLU A 20 65.182 5.786 11.870 1.00 0.00 C ATOM 268 CG GLU A 20 65.465 5.298 13.283 1.00 0.00 C ATOM 269 CD GLU A 20 66.861 4.728 13.429 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.041 3.521 13.161 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.776 5.488 13.808 1.00 0.00 O ATOM 0 H GLU A 20 64.806 4.317 9.926 1.00 0.00 H new ATOM 0 HA GLU A 20 63.243 4.912 12.160 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.918 5.354 11.192 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.313 6.868 11.836 1.00 0.00 H new ATOM 0 HG2 GLU A 20 65.338 6.125 13.982 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.734 4.536 13.554 1.00 0.00 H new ATOM 278 N SER A 21 63.391 7.306 9.892 1.00 0.00 N ATOM 279 CA SER A 21 62.770 8.538 9.389 1.00 0.00 C ATOM 280 C SER A 21 63.732 9.284 8.464 1.00 0.00 C ATOM 281 O SER A 21 63.702 10.513 8.388 1.00 0.00 O ATOM 282 CB SER A 21 62.351 9.474 10.535 1.00 0.00 C ATOM 283 OG SER A 21 60.945 9.642 10.562 1.00 0.00 O ATOM 0 H SER A 21 64.137 6.950 9.295 1.00 0.00 H new ATOM 0 HA SER A 21 61.878 8.243 8.837 1.00 0.00 H new ATOM 0 HB2 SER A 21 62.691 9.065 11.487 1.00 0.00 H new ATOM 0 HB3 SER A 21 62.835 10.443 10.414 1.00 0.00 H new ATOM 0 HG SER A 21 60.701 10.239 11.300 1.00 0.00 H new ATOM 289 N GLY A 22 64.586 8.541 7.766 1.00 0.00 N ATOM 290 CA GLY A 22 65.540 9.155 6.875 1.00 0.00 C ATOM 291 C GLY A 22 64.902 9.722 5.629 1.00 0.00 C ATOM 292 O GLY A 22 64.408 10.850 5.624 1.00 0.00 O ATOM 0 H GLY A 22 64.630 7.523 7.805 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.063 9.952 7.404 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.290 8.417 6.589 1.00 0.00 H new ATOM 296 N ARG A 23 64.938 8.936 4.568 1.00 0.00 N ATOM 297 CA ARG A 23 64.384 9.348 3.286 1.00 0.00 C ATOM 298 C ARG A 23 63.288 8.419 2.826 1.00 0.00 C ATOM 299 O ARG A 23 62.194 8.838 2.444 1.00 0.00 O ATOM 300 CB ARG A 23 65.478 9.335 2.223 1.00 0.00 C ATOM 301 CG ARG A 23 65.072 9.980 0.907 1.00 0.00 C ATOM 302 CD ARG A 23 65.012 8.960 -0.227 1.00 0.00 C ATOM 303 NE ARG A 23 64.158 9.413 -1.323 1.00 0.00 N ATOM 304 CZ ARG A 23 64.602 10.071 -2.393 1.00 0.00 C ATOM 305 NH1 ARG A 23 65.890 10.368 -2.518 1.00 0.00 N ATOM 306 NH2 ARG A 23 63.751 10.440 -3.342 1.00 0.00 N ATOM 0 H ARG A 23 65.348 8.002 4.567 1.00 0.00 H new ATOM 0 HA ARG A 23 63.974 10.349 3.420 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.355 9.851 2.613 1.00 0.00 H new ATOM 0 HB3 ARG A 23 65.774 8.303 2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.098 10.456 1.020 1.00 0.00 H new ATOM 0 HG3 ARG A 23 65.783 10.766 0.652 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.018 8.776 -0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.637 8.012 0.157 1.00 0.00 H new ATOM 0 HE ARG A 23 63.159 9.213 -1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 23 66.550 10.092 -1.791 1.00 0.00 H new ATOM 0 HH12 ARG A 23 66.220 10.872 -3.341 1.00 0.00 H new ATOM 0 HH21 ARG A 23 62.759 10.220 -3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 23 64.089 10.944 -4.162 1.00 0.00 H new ATOM 320 N CYS A 24 63.630 7.157 2.827 1.00 0.00 N ATOM 321 CA CYS A 24 62.730 6.109 2.360 1.00 0.00 C ATOM 322 C CYS A 24 62.444 6.348 0.879 1.00 0.00 C ATOM 323 O CYS A 24 61.390 6.873 0.510 1.00 0.00 O ATOM 324 CB CYS A 24 61.422 6.075 3.148 1.00 0.00 C ATOM 325 SG CYS A 24 61.393 4.905 4.556 1.00 0.00 S ATOM 0 H CYS A 24 64.536 6.817 3.149 1.00 0.00 H new ATOM 0 HA CYS A 24 63.213 5.143 2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.217 7.077 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.612 5.818 2.466 1.00 0.00 H new ATOM 0 HG CYS A 24 62.194 5.328 5.489 1.00 0.00 H new ATOM 330 N ARG A 25 63.424 6.001 0.045 1.00 0.00 N ATOM 331 CA ARG A 25 63.337 6.198 -1.402 1.00 0.00 C ATOM 332 C ARG A 25 61.996 5.718 -1.978 1.00 0.00 C ATOM 333 O ARG A 25 61.568 6.167 -3.039 1.00 0.00 O ATOM 334 CB ARG A 25 64.530 5.508 -2.078 1.00 0.00 C ATOM 335 CG ARG A 25 64.488 5.524 -3.598 1.00 0.00 C ATOM 336 CD ARG A 25 65.016 6.833 -4.156 1.00 0.00 C ATOM 337 NE ARG A 25 65.688 6.650 -5.440 1.00 0.00 N ATOM 338 CZ ARG A 25 66.490 7.557 -5.993 1.00 0.00 C ATOM 339 NH1 ARG A 25 66.729 8.707 -5.376 1.00 0.00 N ATOM 340 NH2 ARG A 25 67.057 7.311 -7.166 1.00 0.00 N ATOM 0 H ARG A 25 64.299 5.576 0.352 1.00 0.00 H new ATOM 0 HA ARG A 25 63.380 7.267 -1.609 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.449 5.992 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.575 4.473 -1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.080 4.696 -3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.463 5.370 -3.936 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.191 7.535 -4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.711 7.277 -3.443 1.00 0.00 H new ATOM 0 HE ARG A 25 65.534 5.776 -5.942 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.297 8.900 -4.472 1.00 0.00 H new ATOM 0 HH12 ARG A 25 67.345 9.398 -5.805 1.00 0.00 H new ATOM 0 HH21 ARG A 25 66.878 6.428 -7.644 1.00 0.00 H new ATOM 0 HH22 ARG A 25 67.672 8.005 -7.591 1.00 0.00 H new ATOM 354 N TYR A 26 61.337 4.830 -1.251 1.00 0.00 N ATOM 355 CA TYR A 26 60.028 4.299 -1.631 1.00 0.00 C ATOM 356 C TYR A 26 59.154 4.186 -0.387 1.00 0.00 C ATOM 357 O TYR A 26 58.444 3.200 -0.204 1.00 0.00 O ATOM 358 CB TYR A 26 60.156 2.914 -2.270 1.00 0.00 C ATOM 359 CG TYR A 26 60.981 2.883 -3.538 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.748 3.793 -4.554 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.974 1.931 -3.723 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.482 3.762 -5.723 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.715 1.893 -4.887 1.00 0.00 C ATOM 364 CZ TYR A 26 62.465 2.810 -5.886 1.00 0.00 C ATOM 365 OH TYR A 26 63.199 2.776 -7.051 1.00 0.00 O ATOM 0 H TYR A 26 61.694 4.452 -0.374 1.00 0.00 H new ATOM 0 HA TYR A 26 59.581 4.978 -2.357 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.601 2.233 -1.545 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.158 2.536 -2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 26 59.978 4.541 -4.430 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.170 1.209 -2.944 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.287 4.480 -6.506 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.487 1.149 -5.015 1.00 0.00 H new ATOM 0 HH TYR A 26 63.851 2.046 -7.005 1.00 0.00 H new ATOM 375 N GLY A 27 59.203 5.216 0.455 1.00 0.00 N ATOM 376 CA GLY A 27 58.430 5.222 1.688 1.00 0.00 C ATOM 377 C GLY A 27 57.052 4.605 1.553 1.00 0.00 C ATOM 378 O GLY A 27 56.271 4.976 0.678 1.00 0.00 O ATOM 0 H GLY A 27 59.768 6.052 0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.985 4.683 2.456 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.324 6.250 2.034 1.00 0.00 H new ATOM 382 N ALA A 28 56.774 3.642 2.431 1.00 0.00 N ATOM 383 CA ALA A 28 55.499 2.926 2.451 1.00 0.00 C ATOM 384 C ALA A 28 55.499 1.744 1.498 1.00 0.00 C ATOM 385 O ALA A 28 54.898 0.706 1.775 1.00 0.00 O ATOM 386 CB ALA A 28 54.336 3.863 2.141 1.00 0.00 C ATOM 0 H ALA A 28 57.429 3.336 3.151 1.00 0.00 H new ATOM 0 HA ALA A 28 55.368 2.537 3.461 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.401 3.303 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.300 4.658 2.886 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.474 4.299 1.152 1.00 0.00 H new ATOM 392 N LYS A 29 56.170 1.909 0.376 1.00 0.00 N ATOM 393 CA LYS A 29 56.256 0.886 -0.624 1.00 0.00 C ATOM 394 C LYS A 29 57.682 0.391 -0.776 1.00 0.00 C ATOM 395 O LYS A 29 58.002 -0.328 -1.722 1.00 0.00 O ATOM 396 CB LYS A 29 55.791 1.459 -1.948 1.00 0.00 C ATOM 397 CG LYS A 29 55.476 0.401 -2.972 1.00 0.00 C ATOM 398 CD LYS A 29 54.516 0.923 -4.025 1.00 0.00 C ATOM 399 CE LYS A 29 55.051 2.187 -4.682 1.00 0.00 C ATOM 400 NZ LYS A 29 53.974 3.188 -4.919 1.00 0.00 N ATOM 0 H LYS A 29 56.671 2.765 0.139 1.00 0.00 H new ATOM 0 HA LYS A 29 55.628 0.048 -0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 29 54.904 2.070 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.563 2.119 -2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.397 0.068 -3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.041 -0.468 -2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.353 0.157 -4.783 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.548 1.130 -3.568 1.00 0.00 H new ATOM 0 HE2 LYS A 29 55.822 2.626 -4.049 1.00 0.00 H new ATOM 0 HE3 LYS A 29 55.524 1.931 -5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 54.379 4.034 -5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 53.250 2.778 -5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 53.539 3.452 -4.012 1.00 0.00 H new ATOM 414 N CYS A 30 58.550 0.818 0.133 1.00 0.00 N ATOM 415 CA CYS A 30 59.953 0.463 0.045 1.00 0.00 C ATOM 416 C CYS A 30 60.239 -0.988 0.387 1.00 0.00 C ATOM 417 O CYS A 30 60.073 -1.430 1.525 1.00 0.00 O ATOM 418 CB CYS A 30 60.813 1.361 0.925 1.00 0.00 C ATOM 419 SG CYS A 30 60.294 1.437 2.673 1.00 0.00 S ATOM 0 H CYS A 30 58.306 1.405 0.931 1.00 0.00 H new ATOM 0 HA CYS A 30 60.214 0.610 -1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.844 1.010 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.802 2.370 0.512 1.00 0.00 H new ATOM 0 HG CYS A 30 61.090 2.230 3.328 1.00 0.00 H new ATOM 424 N GLN A 31 60.724 -1.700 -0.613 1.00 0.00 N ATOM 425 CA GLN A 31 61.120 -3.078 -0.486 1.00 0.00 C ATOM 426 C GLN A 31 62.640 -3.144 -0.572 1.00 0.00 C ATOM 427 O GLN A 31 63.274 -4.091 -0.110 1.00 0.00 O ATOM 428 CB GLN A 31 60.494 -3.913 -1.605 1.00 0.00 C ATOM 429 CG GLN A 31 60.095 -3.106 -2.835 1.00 0.00 C ATOM 430 CD GLN A 31 59.818 -3.982 -4.043 1.00 0.00 C ATOM 431 OE1 GLN A 31 58.736 -4.558 -4.174 1.00 0.00 O ATOM 432 NE2 GLN A 31 60.798 -4.085 -4.932 1.00 0.00 N ATOM 0 H GLN A 31 60.854 -1.323 -1.552 1.00 0.00 H new ATOM 0 HA GLN A 31 60.779 -3.479 0.468 1.00 0.00 H new ATOM 0 HB2 GLN A 31 61.201 -4.687 -1.905 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.612 -4.421 -1.215 1.00 0.00 H new ATOM 0 HG2 GLN A 31 59.207 -2.517 -2.606 1.00 0.00 H new ATOM 0 HG3 GLN A 31 60.891 -2.401 -3.077 1.00 0.00 H new ATOM 0 HE21 GLN A 31 61.677 -3.590 -4.782 1.00 0.00 H new ATOM 0 HE22 GLN A 31 60.672 -4.659 -5.766 1.00 0.00 H new ATOM 441 N PHE A 32 63.202 -2.101 -1.178 1.00 0.00 N ATOM 442 CA PHE A 32 64.633 -1.969 -1.366 1.00 0.00 C ATOM 443 C PHE A 32 64.980 -0.505 -1.645 1.00 0.00 C ATOM 444 O PHE A 32 64.207 0.394 -1.321 1.00 0.00 O ATOM 445 CB PHE A 32 65.089 -2.843 -2.534 1.00 0.00 C ATOM 446 CG PHE A 32 64.797 -4.305 -2.369 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.598 -4.845 -2.806 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.743 -5.152 -1.815 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.355 -6.202 -2.693 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.502 -6.504 -1.694 1.00 0.00 C ATOM 451 CZ PHE A 32 64.308 -7.032 -2.135 1.00 0.00 C ATOM 0 H PHE A 32 62.666 -1.319 -1.554 1.00 0.00 H new ATOM 0 HA PHE A 32 65.145 -2.295 -0.461 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.607 -2.490 -3.445 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.163 -2.713 -2.671 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.847 -4.201 -3.239 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.684 -4.747 -1.473 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.419 -6.613 -3.041 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.248 -7.149 -1.254 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.118 -8.091 -2.045 1.00 0.00 H new ATOM 461 N ALA A 33 66.126 -0.279 -2.280 1.00 0.00 N ATOM 462 CA ALA A 33 66.580 1.061 -2.642 1.00 0.00 C ATOM 463 C ALA A 33 66.339 2.074 -1.530 1.00 0.00 C ATOM 464 O ALA A 33 65.226 2.548 -1.344 1.00 0.00 O ATOM 465 CB ALA A 33 65.899 1.517 -3.921 1.00 0.00 C ATOM 0 H ALA A 33 66.768 -1.021 -2.559 1.00 0.00 H new ATOM 0 HA ALA A 33 67.657 1.005 -2.801 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.245 2.517 -4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 33 66.143 0.827 -4.729 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.819 1.534 -3.772 1.00 0.00 H new ATOM 471 N HIS A 34 67.405 2.410 -0.818 1.00 0.00 N ATOM 472 CA HIS A 34 67.345 3.382 0.274 1.00 0.00 C ATOM 473 C HIS A 34 68.776 3.830 0.653 1.00 0.00 C ATOM 474 O HIS A 34 69.438 4.524 -0.117 1.00 0.00 O ATOM 475 CB HIS A 34 66.671 2.777 1.506 1.00 0.00 C ATOM 476 CG HIS A 34 65.196 2.938 1.641 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.292 3.304 0.668 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.489 2.798 2.761 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.080 3.371 1.262 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.180 3.060 2.534 1.00 0.00 N ATOM 0 H HIS A 34 68.334 2.021 -0.977 1.00 0.00 H new ATOM 0 HA HIS A 34 66.761 4.238 -0.064 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.894 1.710 1.520 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.138 3.211 2.390 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.498 3.489 -0.314 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.902 2.515 3.718 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.161 3.641 0.763 1.00 0.00 H new ATOM 488 N GLY A 35 69.236 3.440 1.860 1.00 0.00 N ATOM 489 CA GLY A 35 70.557 3.800 2.334 1.00 0.00 C ATOM 490 C GLY A 35 71.649 3.093 1.560 1.00 0.00 C ATOM 491 O GLY A 35 71.750 3.234 0.342 1.00 0.00 O ATOM 0 H GLY A 35 68.697 2.874 2.515 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.692 4.878 2.248 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.643 3.551 3.392 1.00 0.00 H new ATOM 495 N LEU A 36 72.447 2.308 2.270 1.00 0.00 N ATOM 496 CA LEU A 36 73.523 1.551 1.654 1.00 0.00 C ATOM 497 C LEU A 36 72.945 0.426 0.799 1.00 0.00 C ATOM 498 O LEU A 36 72.935 0.507 -0.429 1.00 0.00 O ATOM 499 CB LEU A 36 74.436 0.987 2.747 1.00 0.00 C ATOM 500 CG LEU A 36 75.468 -0.032 2.271 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.840 0.611 2.148 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.516 -1.227 3.217 1.00 0.00 C ATOM 0 H LEU A 36 72.367 2.180 3.279 1.00 0.00 H new ATOM 0 HA LEU A 36 74.109 2.205 1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.960 1.816 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.815 0.521 3.512 1.00 0.00 H new ATOM 0 HG LEU A 36 75.169 -0.387 1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.561 -0.132 1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.795 1.429 1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 36 77.149 0.998 3.119 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.257 -1.943 2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.788 -0.889 4.217 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.537 -1.705 3.250 1.00 0.00 H new ATOM 514 N GLY A 37 72.438 -0.607 1.462 1.00 0.00 N ATOM 515 CA GLY A 37 71.842 -1.725 0.769 1.00 0.00 C ATOM 516 C GLY A 37 72.791 -2.411 -0.182 1.00 0.00 C ATOM 517 O GLY A 37 72.900 -2.041 -1.353 1.00 0.00 O ATOM 0 H GLY A 37 72.431 -0.686 2.479 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.485 -2.449 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.971 -1.377 0.214 1.00 0.00 H new