USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 Single : A 7 MET CE :methyl 170:sc=-0.00553 (180deg=-0.197) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0.117 X(o=0.12,f=-0.18) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 67:sc= 0.344 USER MOD Single : A 24 ASN : amide:sc= 0.478 K(o=0.48,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 96 N MET A 7 -3.283 4.372 -1.503 1.00 0.00 N ATOM 97 CA MET A 7 -2.761 3.114 -2.113 1.00 0.00 C ATOM 98 C MET A 7 -3.660 1.960 -1.658 1.00 0.00 C ATOM 99 O MET A 7 -3.460 1.406 -0.595 1.00 0.00 O ATOM 100 CB MET A 7 -1.308 2.891 -1.634 1.00 0.00 C ATOM 101 CG MET A 7 -0.335 3.747 -2.464 1.00 0.00 C ATOM 102 SD MET A 7 1.412 3.719 -1.984 1.00 0.00 S ATOM 103 CE MET A 7 1.744 1.965 -2.289 1.00 0.00 C ATOM 0 HA MET A 7 -2.764 3.172 -3.201 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.222 3.150 -0.579 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.045 1.837 -1.726 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.405 3.425 -3.503 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.679 4.781 -2.427 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.816 1.781 -2.222 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.225 1.362 -1.544 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.391 1.696 -3.285 1.00 0.00 H new ATOM 113 N ARG A 8 -4.629 1.640 -2.481 1.00 0.00 N ATOM 114 CA ARG A 8 -5.569 0.527 -2.147 1.00 0.00 C ATOM 115 C ARG A 8 -4.853 -0.817 -2.335 1.00 0.00 C ATOM 116 O ARG A 8 -3.996 -0.946 -3.187 1.00 0.00 O ATOM 117 CB ARG A 8 -6.817 0.616 -3.067 1.00 0.00 C ATOM 118 CG ARG A 8 -6.432 0.723 -4.569 1.00 0.00 C ATOM 119 CD ARG A 8 -6.562 2.187 -5.061 1.00 0.00 C ATOM 120 NE ARG A 8 -6.855 2.186 -6.528 1.00 0.00 N ATOM 121 CZ ARG A 8 -6.036 1.609 -7.368 1.00 0.00 C ATOM 122 NH1 ARG A 8 -4.787 1.979 -7.393 1.00 0.00 N ATOM 123 NH2 ARG A 8 -6.502 0.678 -8.154 1.00 0.00 N ATOM 0 H ARG A 8 -4.809 2.103 -3.372 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.892 0.609 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.442 -0.264 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.414 1.483 -2.784 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.410 0.374 -4.714 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.077 0.075 -5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.358 2.697 -4.519 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.640 2.734 -4.862 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.700 2.639 -6.876 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.459 2.710 -6.762 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.137 1.537 -8.043 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.486 0.415 -8.105 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.882 0.213 -8.818 1.00 0.00 H new ATOM 137 N CYS A 9 -5.231 -1.773 -1.525 1.00 0.00 N ATOM 138 CA CYS A 9 -4.615 -3.132 -1.594 1.00 0.00 C ATOM 139 C CYS A 9 -5.656 -4.250 -1.540 1.00 0.00 C ATOM 140 O CYS A 9 -6.793 -4.053 -1.156 1.00 0.00 O ATOM 141 CB CYS A 9 -3.638 -3.304 -0.414 1.00 0.00 C ATOM 142 SG CYS A 9 -4.078 -4.519 0.855 1.00 0.00 S ATOM 0 H CYS A 9 -5.950 -1.668 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.096 -3.207 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.664 -3.577 -0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.521 -2.335 0.072 1.00 0.00 H new ATOM 147 N LYS A 10 -5.181 -5.399 -1.944 1.00 0.00 N ATOM 148 CA LYS A 10 -5.963 -6.647 -1.990 1.00 0.00 C ATOM 149 C LYS A 10 -5.282 -7.689 -1.082 1.00 0.00 C ATOM 150 O LYS A 10 -5.882 -8.691 -0.741 1.00 0.00 O ATOM 151 CB LYS A 10 -6.022 -7.150 -3.453 1.00 0.00 C ATOM 152 CG LYS A 10 -7.475 -7.549 -3.817 1.00 0.00 C ATOM 153 CD LYS A 10 -8.226 -6.334 -4.422 1.00 0.00 C ATOM 154 CE LYS A 10 -8.114 -6.369 -5.958 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.685 -5.121 -6.539 1.00 0.00 N ATOM 0 H LYS A 10 -4.219 -5.516 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.980 -6.479 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.670 -6.371 -4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.358 -8.005 -3.579 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.466 -8.373 -4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.997 -7.903 -2.928 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.274 -6.356 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.805 -5.405 -4.038 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -7.070 -6.472 -6.252 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.643 -7.238 -6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.606 -5.153 -7.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.687 -5.040 -6.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.162 -4.298 -6.177 1.00 0.00 H new ATOM 169 N GLN A 11 -4.046 -7.425 -0.720 1.00 0.00 N ATOM 170 CA GLN A 11 -3.274 -8.362 0.163 1.00 0.00 C ATOM 171 C GLN A 11 -2.437 -7.586 1.195 1.00 0.00 C ATOM 172 O GLN A 11 -2.054 -6.456 0.973 1.00 0.00 O ATOM 173 CB GLN A 11 -2.338 -9.235 -0.716 1.00 0.00 C ATOM 174 CG GLN A 11 -3.126 -10.374 -1.407 1.00 0.00 C ATOM 175 CD GLN A 11 -3.637 -11.382 -0.365 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.885 -12.153 0.196 1.00 0.00 O ATOM 177 NE2 GLN A 11 -4.909 -11.402 -0.081 1.00 0.00 N ATOM 0 H GLN A 11 -3.533 -6.590 -1.003 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.980 -8.994 0.703 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.857 -8.612 -1.470 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.546 -9.659 -0.099 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.967 -9.958 -1.962 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.486 -10.881 -2.129 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.546 -10.757 -0.549 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.267 -12.063 0.609 1.00 0.00 H new ATOM 186 N ASP A 12 -2.173 -8.222 2.308 1.00 0.00 N ATOM 187 CA ASP A 12 -1.372 -7.582 3.390 1.00 0.00 C ATOM 188 C ASP A 12 -0.022 -7.038 2.871 1.00 0.00 C ATOM 189 O ASP A 12 0.177 -5.842 2.792 1.00 0.00 O ATOM 190 CB ASP A 12 -1.150 -8.632 4.495 1.00 0.00 C ATOM 191 CG ASP A 12 -0.532 -7.936 5.715 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.278 -7.206 6.346 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.644 -8.171 5.940 1.00 0.00 O ATOM 0 H ASP A 12 -2.484 -9.171 2.514 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.916 -6.722 3.780 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.096 -9.102 4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.492 -9.424 4.138 1.00 0.00 H new ATOM 198 N SER A 13 0.862 -7.944 2.530 1.00 0.00 N ATOM 199 CA SER A 13 2.210 -7.582 2.013 1.00 0.00 C ATOM 200 C SER A 13 2.197 -6.993 0.582 1.00 0.00 C ATOM 201 O SER A 13 3.241 -6.819 -0.018 1.00 0.00 O ATOM 202 CB SER A 13 3.088 -8.852 2.058 1.00 0.00 C ATOM 203 OG SER A 13 2.442 -9.774 1.190 1.00 0.00 O ATOM 0 H SER A 13 0.695 -8.948 2.592 1.00 0.00 H new ATOM 0 HA SER A 13 2.610 -6.790 2.647 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.104 -8.642 1.725 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.160 -9.247 3.071 1.00 0.00 H new ATOM 0 HG SER A 13 2.949 -10.612 1.167 1.00 0.00 H new ATOM 209 N ASP A 14 1.017 -6.705 0.087 1.00 0.00 N ATOM 210 CA ASP A 14 0.834 -6.127 -1.288 1.00 0.00 C ATOM 211 C ASP A 14 1.718 -4.889 -1.519 1.00 0.00 C ATOM 212 O ASP A 14 2.253 -4.689 -2.591 1.00 0.00 O ATOM 213 CB ASP A 14 -0.647 -5.772 -1.417 1.00 0.00 C ATOM 214 CG ASP A 14 -1.137 -5.404 -2.830 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.335 -5.136 -3.710 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.352 -5.420 -2.920 1.00 0.00 O ATOM 0 H ASP A 14 0.144 -6.851 0.594 1.00 0.00 H new ATOM 0 HA ASP A 14 1.137 -6.852 -2.044 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.235 -6.618 -1.060 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.858 -4.934 -0.752 1.00 0.00 H new ATOM 221 N CYS A 15 1.833 -4.105 -0.480 1.00 0.00 N ATOM 222 CA CYS A 15 2.650 -2.858 -0.521 1.00 0.00 C ATOM 223 C CYS A 15 4.144 -3.197 -0.371 1.00 0.00 C ATOM 224 O CYS A 15 4.538 -4.335 -0.544 1.00 0.00 O ATOM 225 CB CYS A 15 2.141 -1.976 0.618 1.00 0.00 C ATOM 226 SG CYS A 15 0.400 -2.176 1.075 1.00 0.00 S ATOM 0 H CYS A 15 1.383 -4.282 0.418 1.00 0.00 H new ATOM 0 HA CYS A 15 2.552 -2.335 -1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.750 -2.172 1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.304 -0.934 0.343 1.00 0.00 H new ATOM 231 N LEU A 16 4.926 -2.194 -0.057 1.00 0.00 N ATOM 232 CA LEU A 16 6.403 -2.384 0.121 1.00 0.00 C ATOM 233 C LEU A 16 6.690 -3.535 1.101 1.00 0.00 C ATOM 234 O LEU A 16 5.997 -3.690 2.085 1.00 0.00 O ATOM 235 CB LEU A 16 7.018 -1.068 0.663 1.00 0.00 C ATOM 236 CG LEU A 16 7.691 -0.273 -0.489 1.00 0.00 C ATOM 237 CD1 LEU A 16 6.619 0.480 -1.307 1.00 0.00 C ATOM 238 CD2 LEU A 16 8.682 0.748 0.111 1.00 0.00 C ATOM 0 H LEU A 16 4.601 -1.238 0.086 1.00 0.00 H new ATOM 0 HA LEU A 16 6.848 -2.636 -0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.242 -0.460 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.753 -1.293 1.436 1.00 0.00 H new ATOM 0 HG LEU A 16 8.220 -0.966 -1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.099 1.035 -2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.914 -0.236 -1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.086 1.173 -0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.158 1.309 -0.693 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.145 1.435 0.765 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.444 0.221 0.686 1.00 0.00 H new ATOM 250 N ALA A 17 7.706 -4.306 0.799 1.00 0.00 N ATOM 251 CA ALA A 17 8.087 -5.463 1.671 1.00 0.00 C ATOM 252 C ALA A 17 8.258 -5.052 3.147 1.00 0.00 C ATOM 253 O ALA A 17 9.259 -4.472 3.523 1.00 0.00 O ATOM 254 CB ALA A 17 9.397 -6.059 1.130 1.00 0.00 C ATOM 0 H ALA A 17 8.295 -4.182 -0.024 1.00 0.00 H new ATOM 0 HA ALA A 17 7.285 -6.200 1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.695 -6.905 1.750 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.247 -6.396 0.104 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.179 -5.300 1.152 1.00 0.00 H new ATOM 260 N GLY A 18 7.255 -5.374 3.928 1.00 0.00 N ATOM 261 CA GLY A 18 7.261 -5.048 5.390 1.00 0.00 C ATOM 262 C GLY A 18 5.931 -4.432 5.842 1.00 0.00 C ATOM 263 O GLY A 18 5.602 -4.473 7.012 1.00 0.00 O ATOM 0 H GLY A 18 6.416 -5.858 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.455 -5.954 5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.074 -4.355 5.604 1.00 0.00 H new ATOM 267 N CYS A 19 5.204 -3.880 4.903 1.00 0.00 N ATOM 268 CA CYS A 19 3.892 -3.244 5.204 1.00 0.00 C ATOM 269 C CYS A 19 2.768 -4.271 5.357 1.00 0.00 C ATOM 270 O CYS A 19 2.931 -5.452 5.118 1.00 0.00 O ATOM 271 CB CYS A 19 3.561 -2.281 4.067 1.00 0.00 C ATOM 272 SG CYS A 19 4.900 -1.243 3.429 1.00 0.00 S ATOM 0 H CYS A 19 5.474 -3.845 3.920 1.00 0.00 H new ATOM 0 HA CYS A 19 3.971 -2.719 6.156 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.165 -2.866 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.760 -1.624 4.406 1.00 0.00 H new ATOM 0 HG CYS A 19 5.784 -1.990 2.837 1.00 0.00 H new ATOM 277 N VAL A 20 1.651 -3.734 5.764 1.00 0.00 N ATOM 278 CA VAL A 20 0.410 -4.493 5.993 1.00 0.00 C ATOM 279 C VAL A 20 -0.738 -3.665 5.397 1.00 0.00 C ATOM 280 O VAL A 20 -0.512 -2.585 4.883 1.00 0.00 O ATOM 281 CB VAL A 20 0.211 -4.700 7.528 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.362 -5.560 8.094 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.194 -3.341 8.272 1.00 0.00 C ATOM 0 H VAL A 20 1.556 -2.737 5.955 1.00 0.00 H new ATOM 0 HA VAL A 20 0.444 -5.476 5.524 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.745 -5.202 7.679 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.218 -5.701 9.165 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.369 -6.531 7.598 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.313 -5.056 7.919 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.054 -3.512 9.339 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.140 -2.825 8.108 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.624 -2.729 7.893 1.00 0.00 H new ATOM 293 N CYS A 21 -1.928 -4.197 5.479 1.00 0.00 N ATOM 294 CA CYS A 21 -3.124 -3.478 4.937 1.00 0.00 C ATOM 295 C CYS A 21 -4.103 -3.252 6.098 1.00 0.00 C ATOM 296 O CYS A 21 -4.346 -4.146 6.886 1.00 0.00 O ATOM 297 CB CYS A 21 -3.764 -4.339 3.836 1.00 0.00 C ATOM 298 SG CYS A 21 -4.597 -3.456 2.492 1.00 0.00 S ATOM 0 H CYS A 21 -2.127 -5.104 5.900 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.849 -2.516 4.504 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.987 -4.966 3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.487 -5.007 4.304 1.00 0.00 H new ATOM 303 N GLY A 22 -4.633 -2.056 6.162 1.00 0.00 N ATOM 304 CA GLY A 22 -5.592 -1.676 7.224 1.00 0.00 C ATOM 305 C GLY A 22 -7.021 -2.116 6.867 1.00 0.00 C ATOM 306 O GLY A 22 -7.305 -2.336 5.707 1.00 0.00 O ATOM 0 H GLY A 22 -4.429 -1.310 5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.293 -2.133 8.168 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.567 -0.596 7.370 1.00 0.00 H new ATOM 310 N PRO A 23 -7.891 -2.232 7.851 1.00 0.00 N ATOM 311 CA PRO A 23 -9.317 -2.595 7.609 1.00 0.00 C ATOM 312 C PRO A 23 -9.965 -1.685 6.546 1.00 0.00 C ATOM 313 O PRO A 23 -10.881 -2.086 5.855 1.00 0.00 O ATOM 314 CB PRO A 23 -10.011 -2.484 8.975 1.00 0.00 C ATOM 315 CG PRO A 23 -8.903 -2.211 10.034 1.00 0.00 C ATOM 316 CD PRO A 23 -7.566 -2.016 9.287 1.00 0.00 C ATOM 0 HA PRO A 23 -9.411 -3.603 7.206 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.745 -1.678 8.969 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.549 -3.403 9.209 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.145 -1.324 10.619 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -8.831 -3.044 10.733 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.163 -1.017 9.454 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.814 -2.725 9.632 1.00 0.00 H new ATOM 324 N ASN A 24 -9.451 -0.484 6.463 1.00 0.00 N ATOM 325 CA ASN A 24 -9.945 0.534 5.494 1.00 0.00 C ATOM 326 C ASN A 24 -9.746 0.140 4.008 1.00 0.00 C ATOM 327 O ASN A 24 -10.255 0.810 3.130 1.00 0.00 O ATOM 328 CB ASN A 24 -9.219 1.869 5.807 1.00 0.00 C ATOM 329 CG ASN A 24 -7.706 1.643 5.937 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.085 1.076 5.063 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.078 2.066 6.998 1.00 0.00 N ATOM 0 H ASN A 24 -8.682 -0.159 7.049 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.024 0.624 5.618 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.418 2.592 5.016 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.610 2.294 6.732 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.073 1.919 7.088 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.592 2.544 7.738 1.00 0.00 H new ATOM 338 N GLY A 25 -9.015 -0.927 3.772 1.00 0.00 N ATOM 339 CA GLY A 25 -8.744 -1.424 2.400 1.00 0.00 C ATOM 340 C GLY A 25 -7.472 -0.863 1.747 1.00 0.00 C ATOM 341 O GLY A 25 -7.137 -1.249 0.645 1.00 0.00 O ATOM 0 H GLY A 25 -8.584 -1.487 4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.669 -2.511 2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.597 -1.181 1.766 1.00 0.00 H new ATOM 345 N PHE A 26 -6.792 0.023 2.427 1.00 0.00 N ATOM 346 CA PHE A 26 -5.546 0.643 1.911 1.00 0.00 C ATOM 347 C PHE A 26 -4.335 0.210 2.750 1.00 0.00 C ATOM 348 O PHE A 26 -4.474 -0.275 3.855 1.00 0.00 O ATOM 349 CB PHE A 26 -5.715 2.165 1.971 1.00 0.00 C ATOM 350 CG PHE A 26 -7.178 2.604 1.746 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.848 2.286 0.577 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.843 3.323 2.721 1.00 0.00 C ATOM 353 CE1 PHE A 26 -9.155 2.681 0.385 1.00 0.00 C ATOM 354 CE2 PHE A 26 -9.152 3.718 2.530 1.00 0.00 C ATOM 355 CZ PHE A 26 -9.809 3.397 1.363 1.00 0.00 C ATOM 0 H PHE A 26 -7.065 0.351 3.354 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.369 0.320 0.885 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.375 2.528 2.941 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.079 2.628 1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.342 1.723 -0.193 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.335 3.578 3.639 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.666 2.429 -0.532 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.662 4.280 3.298 1.00 0.00 H new ATOM 0 HZ PHE A 26 -10.833 3.706 1.215 1.00 0.00 H new ATOM 365 N CYS A 27 -3.172 0.404 2.184 1.00 0.00 N ATOM 366 CA CYS A 27 -1.897 0.040 2.867 1.00 0.00 C ATOM 367 C CYS A 27 -1.732 0.742 4.226 1.00 0.00 C ATOM 368 O CYS A 27 -2.423 1.690 4.545 1.00 0.00 O ATOM 369 CB CYS A 27 -0.737 0.426 1.965 1.00 0.00 C ATOM 370 SG CYS A 27 -0.516 -0.499 0.427 1.00 0.00 S ATOM 0 H CYS A 27 -3.051 0.809 1.256 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.915 -1.033 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.849 1.479 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.182 0.335 2.545 1.00 0.00 H new ATOM 375 N GLY A 28 -0.797 0.221 4.972 1.00 0.00 N ATOM 376 CA GLY A 28 -0.474 0.754 6.329 1.00 0.00 C ATOM 377 C GLY A 28 0.921 0.282 6.777 1.00 0.00 C ATOM 378 O GLY A 28 1.576 1.070 7.439 1.00 0.00 O ATOM 379 OXT GLY A 28 1.257 -0.841 6.436 1.00 0.00 O ATOM 0 H GLY A 28 -0.226 -0.576 4.690 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.509 1.843 6.316 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.225 0.420 7.045 1.00 0.00 H new