USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 128 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 1 CYS N :NH3+ -136:sc= 1.15 (180deg=0.269) USER MOD Single : A 2 LYS NZ :NH3+ -136:sc= 1.2 (180deg=-0.0544) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 109:sc= -0.116! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.198 0.211 -9.600 1.00 0.00 N ATOM 2 CA CYS A 1 1.422 0.102 -8.173 1.00 0.00 C ATOM 3 C CYS A 1 2.055 1.385 -7.653 1.00 0.00 C ATOM 4 O CYS A 1 2.350 2.270 -8.455 1.00 0.00 O ATOM 5 CB CYS A 1 2.320 -1.099 -7.890 1.00 0.00 C ATOM 6 SG CYS A 1 3.566 -1.403 -9.167 1.00 0.00 S ATOM 0 H1 CYS A 1 0.253 -0.155 -9.832 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.263 1.209 -9.886 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.918 -0.342 -10.108 1.00 0.00 H new ATOM 0 HA CYS A 1 0.471 -0.045 -7.660 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.823 -0.947 -6.935 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.698 -1.988 -7.785 1.00 0.00 H new ATOM 13 N LYS A 2 2.250 1.463 -6.345 1.00 0.00 N ATOM 14 CA LYS A 2 2.848 2.644 -5.747 1.00 0.00 C ATOM 15 C LYS A 2 4.103 2.238 -4.971 1.00 0.00 C ATOM 16 O LYS A 2 4.298 1.061 -4.670 1.00 0.00 O ATOM 17 CB LYS A 2 1.818 3.396 -4.901 1.00 0.00 C ATOM 18 CG LYS A 2 1.628 4.826 -5.410 1.00 0.00 C ATOM 19 CD LYS A 2 0.528 4.888 -6.470 1.00 0.00 C ATOM 20 CE LYS A 2 -0.851 5.022 -5.822 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.770 3.982 -6.338 1.00 0.00 N ATOM 0 H LYS A 2 2.004 0.727 -5.683 1.00 0.00 H new ATOM 0 HA LYS A 2 3.164 3.344 -6.520 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.865 2.867 -4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.142 3.417 -3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.373 5.481 -4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.564 5.194 -5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.705 5.734 -7.134 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.559 3.988 -7.085 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.761 4.931 -4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.261 6.011 -6.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.695 4.409 -6.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.374 3.569 -7.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.888 3.237 -5.622 1.00 0.00 H new ATOM 35 N GLY A 3 4.922 3.236 -4.668 1.00 0.00 N ATOM 36 CA GLY A 3 6.152 2.998 -3.933 1.00 0.00 C ATOM 37 C GLY A 3 5.878 2.862 -2.434 1.00 0.00 C ATOM 38 O GLY A 3 5.119 3.645 -1.865 1.00 0.00 O ATOM 0 H GLY A 3 4.757 4.211 -4.919 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.631 2.091 -4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.848 3.819 -4.106 1.00 0.00 H new ATOM 42 N LYS A 4 6.511 1.863 -1.837 1.00 0.00 N ATOM 43 CA LYS A 4 6.344 1.615 -0.415 1.00 0.00 C ATOM 44 C LYS A 4 6.305 2.951 0.329 1.00 0.00 C ATOM 45 O LYS A 4 7.195 3.783 0.167 1.00 0.00 O ATOM 46 CB LYS A 4 7.427 0.660 0.092 1.00 0.00 C ATOM 47 CG LYS A 4 8.825 1.211 -0.200 1.00 0.00 C ATOM 48 CD LYS A 4 9.531 1.627 1.092 1.00 0.00 C ATOM 49 CE LYS A 4 10.237 0.434 1.739 1.00 0.00 C ATOM 50 NZ LYS A 4 11.662 0.395 1.338 1.00 0.00 N ATOM 0 H LYS A 4 7.140 1.216 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 4 5.395 1.115 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.309 0.508 1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.310 -0.314 -0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.417 0.455 -0.715 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.750 2.068 -0.870 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.257 2.411 0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.805 2.046 1.789 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.160 0.503 2.824 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.744 -0.492 1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.126 -0.421 1.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.729 0.307 0.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.132 1.271 1.642 1.00 0.00 H new ATOM 64 N GLY A 5 5.262 3.114 1.131 1.00 0.00 N ATOM 65 CA GLY A 5 5.094 4.334 1.901 1.00 0.00 C ATOM 66 C GLY A 5 4.146 5.303 1.193 1.00 0.00 C ATOM 67 O GLY A 5 4.035 6.465 1.583 1.00 0.00 O ATOM 0 H GLY A 5 4.525 2.421 1.264 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.702 4.093 2.889 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.063 4.811 2.050 1.00 0.00 H new ATOM 71 N ALA A 6 3.486 4.791 0.164 1.00 0.00 N ATOM 72 CA ALA A 6 2.552 5.597 -0.602 1.00 0.00 C ATOM 73 C ALA A 6 1.126 5.303 -0.129 1.00 0.00 C ATOM 74 O ALA A 6 0.770 4.149 0.102 1.00 0.00 O ATOM 75 CB ALA A 6 2.740 5.317 -2.094 1.00 0.00 C ATOM 0 H ALA A 6 3.580 3.827 -0.157 1.00 0.00 H new ATOM 0 HA ALA A 6 2.741 6.659 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.039 5.922 -2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.760 5.568 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.555 4.261 -2.292 1.00 0.00 H new ATOM 81 N LYS A 7 0.348 6.369 0.000 1.00 0.00 N ATOM 82 CA LYS A 7 -1.030 6.240 0.440 1.00 0.00 C ATOM 83 C LYS A 7 -1.738 5.187 -0.415 1.00 0.00 C ATOM 84 O LYS A 7 -1.768 5.294 -1.640 1.00 0.00 O ATOM 85 CB LYS A 7 -1.723 7.604 0.435 1.00 0.00 C ATOM 86 CG LYS A 7 -1.680 8.236 -0.957 1.00 0.00 C ATOM 87 CD LYS A 7 -3.090 8.551 -1.461 1.00 0.00 C ATOM 88 CE LYS A 7 -3.043 9.450 -2.698 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.401 9.921 -3.049 1.00 0.00 N ATOM 0 H LYS A 7 0.647 7.325 -0.193 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.070 5.891 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.759 7.491 0.755 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.238 8.265 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.088 9.151 -0.927 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.184 7.559 -1.652 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.610 7.623 -1.701 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.661 9.041 -0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.393 10.304 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.614 8.902 -3.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.351 10.530 -3.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.011 9.103 -3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.797 10.462 -2.254 1.00 0.00 H new ATOM 205 N ASP A 14 -1.787 -2.441 -4.314 1.00 0.00 N ATOM 206 CA ASP A 14 -1.439 -1.406 -5.273 1.00 0.00 C ATOM 207 C ASP A 14 -0.010 -0.930 -5.006 1.00 0.00 C ATOM 208 O ASP A 14 0.370 0.165 -5.417 1.00 0.00 O ATOM 209 CB ASP A 14 -2.372 -0.200 -5.144 1.00 0.00 C ATOM 210 CG ASP A 14 -1.921 0.861 -4.139 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.290 0.461 -3.136 1.00 0.00 O ATOM 212 OD2 ASP A 14 -2.218 2.048 -4.394 1.00 0.00 O ATOM 0 HA ASP A 14 -1.532 -1.828 -6.274 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.474 0.268 -6.123 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.362 -0.554 -4.856 1.00 0.00 H new ATOM 217 N CYS A 15 0.743 -1.775 -4.317 1.00 0.00 N ATOM 218 CA CYS A 15 2.122 -1.453 -3.990 1.00 0.00 C ATOM 219 C CYS A 15 3.033 -2.184 -4.977 1.00 0.00 C ATOM 220 O CYS A 15 2.701 -3.272 -5.446 1.00 0.00 O ATOM 221 CB CYS A 15 2.455 -1.805 -2.539 1.00 0.00 C ATOM 222 SG CYS A 15 1.153 -1.377 -1.326 1.00 0.00 S ATOM 0 H CYS A 15 0.424 -2.682 -3.976 1.00 0.00 H new ATOM 0 HA CYS A 15 2.279 -0.378 -4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.653 -2.875 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.376 -1.294 -2.258 1.00 0.00 H new ATOM 227 N CYS A 16 4.164 -1.557 -5.266 1.00 0.00 N ATOM 228 CA CYS A 16 5.125 -2.133 -6.191 1.00 0.00 C ATOM 229 C CYS A 16 6.051 -3.063 -5.403 1.00 0.00 C ATOM 230 O CYS A 16 6.696 -3.936 -5.980 1.00 0.00 O ATOM 231 CB CYS A 16 5.905 -1.053 -6.942 1.00 0.00 C ATOM 232 SG CYS A 16 5.161 -0.533 -8.530 1.00 0.00 S ATOM 0 H CYS A 16 4.436 -0.655 -4.875 1.00 0.00 H new ATOM 0 HA CYS A 16 4.600 -2.706 -6.955 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.000 -0.179 -6.298 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.914 -1.419 -7.132 1.00 0.00 H new ATOM 237 N THR A 17 6.086 -2.843 -4.097 1.00 0.00 N ATOM 238 CA THR A 17 6.921 -3.651 -3.224 1.00 0.00 C ATOM 239 C THR A 17 6.122 -4.825 -2.658 1.00 0.00 C ATOM 240 O THR A 17 6.385 -5.980 -2.993 1.00 0.00 O ATOM 241 CB THR A 17 7.501 -2.735 -2.145 1.00 0.00 C ATOM 242 OG1 THR A 17 6.378 -2.397 -1.334 1.00 0.00 O ATOM 243 CG2 THR A 17 7.971 -1.391 -2.707 1.00 0.00 C ATOM 0 H THR A 17 5.550 -2.117 -3.622 1.00 0.00 H new ATOM 0 HA THR A 17 7.750 -4.098 -3.773 1.00 0.00 H new ATOM 0 HB THR A 17 8.336 -3.236 -1.656 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.454 -2.846 -0.466 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.374 -0.780 -1.899 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.746 -1.560 -3.455 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.129 -0.875 -3.168 1.00 0.00 H new ATOM 251 N GLY A 18 5.161 -4.492 -1.809 1.00 0.00 N ATOM 252 CA GLY A 18 4.321 -5.505 -1.193 1.00 0.00 C ATOM 253 C GLY A 18 2.852 -5.080 -1.201 1.00 0.00 C ATOM 254 O GLY A 18 2.226 -5.015 -2.258 1.00 0.00 O ATOM 0 H GLY A 18 4.945 -3.534 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.433 -6.449 -1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.647 -5.678 -0.168 1.00 0.00 H new ATOM 258 N SER A 19 2.344 -4.799 -0.010 1.00 0.00 N ATOM 259 CA SER A 19 0.960 -4.382 0.134 1.00 0.00 C ATOM 260 C SER A 19 0.874 -3.165 1.058 1.00 0.00 C ATOM 261 O SER A 19 1.892 -2.679 1.547 1.00 0.00 O ATOM 262 CB SER A 19 0.093 -5.520 0.675 1.00 0.00 C ATOM 263 OG SER A 19 -0.281 -6.439 -0.349 1.00 0.00 O ATOM 0 H SER A 19 2.867 -4.852 0.864 1.00 0.00 H new ATOM 0 HA SER A 19 0.581 -4.111 -0.852 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.637 -6.050 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.804 -5.105 1.135 1.00 0.00 H new ATOM 0 HG SER A 19 -0.832 -7.152 0.036 1.00 0.00 H new ATOM 269 N CYS A 20 -0.352 -2.708 1.269 1.00 0.00 N ATOM 270 CA CYS A 20 -0.585 -1.558 2.125 1.00 0.00 C ATOM 271 C CYS A 20 -0.067 -1.890 3.527 1.00 0.00 C ATOM 272 O CYS A 20 -0.116 -3.043 3.954 1.00 0.00 O ATOM 273 CB CYS A 20 -2.060 -1.154 2.143 1.00 0.00 C ATOM 274 SG CYS A 20 -2.364 0.632 2.405 1.00 0.00 S ATOM 0 H CYS A 20 -1.194 -3.114 0.862 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.046 -0.696 1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.515 -1.451 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.566 -1.714 2.930 1.00 0.00 H new ATOM 0 HG CYS A 20 -3.644 0.860 2.400 1.00 0.00 H new ATOM 279 N ARG A 21 0.416 -0.859 4.205 1.00 0.00 N ATOM 280 CA ARG A 21 0.942 -1.027 5.548 1.00 0.00 C ATOM 281 C ARG A 21 0.677 0.228 6.383 1.00 0.00 C ATOM 282 O ARG A 21 1.496 1.146 6.407 1.00 0.00 O ATOM 283 CB ARG A 21 2.446 -1.304 5.520 1.00 0.00 C ATOM 284 CG ARG A 21 2.753 -2.588 4.748 1.00 0.00 C ATOM 285 CD ARG A 21 4.179 -3.068 5.026 1.00 0.00 C ATOM 286 NE ARG A 21 4.191 -3.964 6.205 1.00 0.00 N ATOM 287 CZ ARG A 21 5.286 -4.578 6.670 1.00 0.00 C ATOM 288 NH1 ARG A 21 6.465 -4.400 6.060 1.00 0.00 N ATOM 289 NH2 ARG A 21 5.203 -5.372 7.746 1.00 0.00 N ATOM 0 H ARG A 21 0.454 0.096 3.849 1.00 0.00 H new ATOM 0 HA ARG A 21 0.435 -1.881 5.998 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.965 -0.465 5.058 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.823 -1.390 6.539 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.043 -3.365 5.030 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.626 -2.413 3.680 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.571 -3.594 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.832 -2.213 5.202 1.00 0.00 H new ATOM 0 HE ARG A 21 3.310 -4.123 6.693 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.529 -3.796 5.240 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.299 -4.868 6.415 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.305 -5.509 8.211 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.037 -5.840 8.100 1.00 0.00 H new ATOM 303 N SER A 22 -0.470 0.228 7.046 1.00 0.00 N ATOM 304 CA SER A 22 -0.852 1.356 7.879 1.00 0.00 C ATOM 305 C SER A 22 -1.283 2.533 7.002 1.00 0.00 C ATOM 306 O SER A 22 -1.141 3.690 7.395 1.00 0.00 O ATOM 307 CB SER A 22 0.294 1.773 8.802 1.00 0.00 C ATOM 308 OG SER A 22 -0.083 1.729 10.175 1.00 0.00 O ATOM 0 H SER A 22 -1.147 -0.535 7.023 1.00 0.00 H new ATOM 0 HA SER A 22 -1.692 1.050 8.503 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.148 1.115 8.639 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.616 2.783 8.547 1.00 0.00 H new ATOM 0 HG SER A 22 0.677 2.000 10.732 1.00 0.00 H new ATOM 314 N GLY A 23 -1.800 2.197 5.829 1.00 0.00 N ATOM 315 CA GLY A 23 -2.252 3.212 4.893 1.00 0.00 C ATOM 316 C GLY A 23 -1.143 3.579 3.905 1.00 0.00 C ATOM 317 O GLY A 23 -1.377 4.319 2.951 1.00 0.00 O ATOM 0 H GLY A 23 -1.916 1.237 5.506 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.123 2.848 4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.566 4.101 5.439 1.00 0.00 H new ATOM 321 N LYS A 24 0.040 3.043 4.166 1.00 0.00 N ATOM 322 CA LYS A 24 1.185 3.305 3.312 1.00 0.00 C ATOM 323 C LYS A 24 1.710 1.982 2.749 1.00 0.00 C ATOM 324 O LYS A 24 1.936 1.032 3.496 1.00 0.00 O ATOM 325 CB LYS A 24 2.242 4.114 4.066 1.00 0.00 C ATOM 326 CG LYS A 24 1.600 4.977 5.154 1.00 0.00 C ATOM 327 CD LYS A 24 2.609 5.968 5.736 1.00 0.00 C ATOM 328 CE LYS A 24 1.900 7.099 6.484 1.00 0.00 C ATOM 329 NZ LYS A 24 1.380 6.615 7.782 1.00 0.00 N ATOM 0 H LYS A 24 0.230 2.428 4.957 1.00 0.00 H new ATOM 0 HA LYS A 24 0.892 3.920 2.461 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.970 3.438 4.515 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.786 4.749 3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.751 5.519 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.213 4.338 5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.286 5.447 6.414 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.219 6.384 4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.592 7.925 6.648 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.080 7.486 5.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.902 7.395 8.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.704 5.842 7.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.169 6.268 8.364 1.00 0.00 H new ATOM 343 N CYS A 25 1.888 1.964 1.436 1.00 0.00 N ATOM 344 CA CYS A 25 2.381 0.774 0.765 1.00 0.00 C ATOM 345 C CYS A 25 3.609 0.268 1.524 1.00 0.00 C ATOM 346 O CYS A 25 4.368 1.028 2.121 1.00 0.00 O ATOM 347 CB CYS A 25 2.693 1.044 -0.709 1.00 0.00 C ATOM 348 SG CYS A 25 1.294 0.757 -1.853 1.00 0.00 S ATOM 0 H CYS A 25 1.700 2.754 0.820 1.00 0.00 H new ATOM 0 HA CYS A 25 1.609 0.005 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.023 2.078 -0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.527 0.411 -1.011 1.00 0.00 H new ATOM 353 N GLY A 26 3.790 -1.054 1.488 1.00 0.00 N ATOM 354 CA GLY A 26 4.907 -1.689 2.159 1.00 0.00 C ATOM 355 C GLY A 26 4.978 -3.163 1.787 1.00 0.00 C ATOM 356 O GLY A 26 3.974 -3.852 1.738 1.00 0.00 O ATOM 357 OXT GLY A 26 6.058 -3.689 1.527 1.00 0.00 O ATOM 0 H GLY A 26 3.171 -1.700 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.837 -1.192 1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.799 -1.584 3.239 1.00 0.00 H new