USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 151 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 3 SER OG : rot -167:sc= 0.222 USER MOD Single : A 7 SER OG : rot 92:sc= 0.152 USER MOD Single : A 15 MET CE :methyl -123:sc= -0.0954 (180deg=-1.5) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -160:sc= -2.72! USER MOD Single : A 23 LYS NZ :NH3+ -144:sc= 0.358 (180deg=-0.352) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -10.972 1.186 16.658 1.00 0.00 N ATOM 15 CA CYS A 2 -10.253 -0.126 16.658 1.00 0.00 C ATOM 16 C CYS A 2 -10.128 -0.658 15.223 1.00 0.00 C ATOM 17 O CYS A 2 -10.866 -0.257 14.343 1.00 0.00 O ATOM 18 CB CYS A 2 -11.038 -1.134 17.507 1.00 0.00 C ATOM 19 SG CYS A 2 -12.690 -1.584 16.921 1.00 0.00 S ATOM 0 HA CYS A 2 -9.256 0.013 17.075 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.446 -2.046 17.586 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.134 -0.728 18.514 1.00 0.00 H new ATOM 24 N SER A 3 -9.190 -1.553 15.038 1.00 0.00 N ATOM 25 CA SER A 3 -8.950 -2.162 13.697 1.00 0.00 C ATOM 26 C SER A 3 -9.974 -3.297 13.488 1.00 0.00 C ATOM 27 O SER A 3 -9.808 -4.391 13.987 1.00 0.00 O ATOM 28 CB SER A 3 -7.496 -2.697 13.670 1.00 0.00 C ATOM 29 OG SER A 3 -6.703 -1.664 13.107 1.00 0.00 O ATOM 0 H SER A 3 -8.570 -1.892 15.774 1.00 0.00 H new ATOM 0 HA SER A 3 -9.073 -1.437 12.893 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.154 -2.946 14.675 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.428 -3.608 13.075 1.00 0.00 H new ATOM 0 HG SER A 3 -5.819 -2.019 12.877 1.00 0.00 H new ATOM 35 N GLY A 4 -11.023 -3.014 12.761 1.00 0.00 N ATOM 36 CA GLY A 4 -12.060 -4.050 12.505 1.00 0.00 C ATOM 37 C GLY A 4 -11.528 -5.026 11.444 1.00 0.00 C ATOM 38 O GLY A 4 -10.395 -4.916 11.021 1.00 0.00 O ATOM 0 H GLY A 4 -11.204 -2.106 12.333 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.296 -4.584 13.425 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.983 -3.584 12.161 1.00 0.00 H new ATOM 42 N ARG A 5 -12.350 -5.959 11.037 1.00 0.00 N ATOM 43 CA ARG A 5 -11.933 -6.964 10.008 1.00 0.00 C ATOM 44 C ARG A 5 -11.076 -6.414 8.851 1.00 0.00 C ATOM 45 O ARG A 5 -11.441 -5.468 8.180 1.00 0.00 O ATOM 46 CB ARG A 5 -13.206 -7.623 9.428 1.00 0.00 C ATOM 47 CG ARG A 5 -13.704 -8.721 10.394 1.00 0.00 C ATOM 48 CD ARG A 5 -14.993 -9.362 9.850 1.00 0.00 C ATOM 49 NE ARG A 5 -14.650 -10.116 8.601 1.00 0.00 N ATOM 50 CZ ARG A 5 -15.101 -11.322 8.350 1.00 0.00 C ATOM 51 NH1 ARG A 5 -15.888 -11.945 9.187 1.00 0.00 N ATOM 52 NH2 ARG A 5 -14.736 -11.881 7.230 1.00 0.00 N ATOM 0 H ARG A 5 -13.305 -6.070 11.377 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.289 -7.675 10.526 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.983 -6.872 9.282 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.992 -8.054 8.450 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.934 -9.483 10.518 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.890 -8.292 11.379 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.426 -10.033 10.592 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.739 -8.596 9.639 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.039 -9.672 7.916 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.165 -11.494 10.059 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.225 -12.883 8.968 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.122 -11.381 6.587 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.065 -12.818 6.997 1.00 0.00 H new ATOM 66 N ASP A 6 -9.947 -7.065 8.700 1.00 0.00 N ATOM 67 CA ASP A 6 -8.910 -6.769 7.657 1.00 0.00 C ATOM 68 C ASP A 6 -7.975 -5.587 7.946 1.00 0.00 C ATOM 69 O ASP A 6 -7.106 -5.294 7.149 1.00 0.00 O ATOM 70 CB ASP A 6 -9.613 -6.524 6.294 1.00 0.00 C ATOM 71 CG ASP A 6 -8.823 -7.246 5.189 1.00 0.00 C ATOM 72 OD1 ASP A 6 -7.852 -6.663 4.737 1.00 0.00 O ATOM 73 OD2 ASP A 6 -9.232 -8.348 4.859 1.00 0.00 O ATOM 0 H ASP A 6 -9.687 -7.845 9.303 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.266 -7.649 7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.638 -6.893 6.327 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.665 -5.456 6.083 1.00 0.00 H new ATOM 78 N SER A 7 -8.165 -4.942 9.065 1.00 0.00 N ATOM 79 CA SER A 7 -7.296 -3.772 9.428 1.00 0.00 C ATOM 80 C SER A 7 -5.939 -4.230 9.995 1.00 0.00 C ATOM 81 O SER A 7 -5.827 -5.330 10.498 1.00 0.00 O ATOM 82 CB SER A 7 -8.052 -2.936 10.461 1.00 0.00 C ATOM 83 OG SER A 7 -9.196 -2.473 9.759 1.00 0.00 O ATOM 0 H SER A 7 -8.886 -5.171 9.749 1.00 0.00 H new ATOM 0 HA SER A 7 -7.082 -3.183 8.536 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.331 -3.532 11.330 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.445 -2.107 10.825 1.00 0.00 H new ATOM 0 HG SER A 7 -9.938 -3.099 9.893 1.00 0.00 H new ATOM 89 N ARG A 8 -4.951 -3.368 9.892 1.00 0.00 N ATOM 90 CA ARG A 8 -3.574 -3.681 10.400 1.00 0.00 C ATOM 91 C ARG A 8 -3.606 -4.012 11.903 1.00 0.00 C ATOM 92 O ARG A 8 -4.206 -3.288 12.672 1.00 0.00 O ATOM 93 CB ARG A 8 -2.659 -2.456 10.116 1.00 0.00 C ATOM 94 CG ARG A 8 -3.104 -1.196 10.910 1.00 0.00 C ATOM 95 CD ARG A 8 -2.212 -1.024 12.157 1.00 0.00 C ATOM 96 NE ARG A 8 -1.023 -0.202 11.771 1.00 0.00 N ATOM 97 CZ ARG A 8 0.006 -0.064 12.571 1.00 0.00 C ATOM 98 NH1 ARG A 8 0.025 -0.647 13.740 1.00 0.00 N ATOM 99 NH2 ARG A 8 1.004 0.669 12.163 1.00 0.00 N ATOM 0 H ARG A 8 -5.044 -2.444 9.469 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.181 -4.559 9.888 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.630 -2.704 10.378 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.672 -2.234 9.049 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.034 -0.312 10.276 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.148 -1.292 11.208 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.768 -0.536 12.958 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.896 -1.996 12.535 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.013 0.262 10.863 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.767 -1.217 14.039 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.831 -0.532 14.354 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.968 1.114 11.246 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.820 0.797 12.761 1.00 0.00 H new ATOM 113 N CYS A 9 -2.967 -5.104 12.247 1.00 0.00 N ATOM 114 CA CYS A 9 -2.896 -5.589 13.656 1.00 0.00 C ATOM 115 C CYS A 9 -1.733 -6.588 13.856 1.00 0.00 C ATOM 116 O CYS A 9 -1.044 -6.895 12.902 1.00 0.00 O ATOM 117 CB CYS A 9 -4.187 -6.265 13.912 1.00 0.00 C ATOM 118 SG CYS A 9 -4.859 -7.138 12.475 1.00 0.00 S ATOM 0 H CYS A 9 -2.474 -5.699 11.581 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.717 -4.760 14.340 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.058 -6.976 14.728 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.913 -5.524 14.247 1.00 0.00 H new ATOM 153 N VAL A 12 -3.868 -4.057 17.598 1.00 0.00 N ATOM 154 CA VAL A 12 -4.733 -2.931 17.139 1.00 0.00 C ATOM 155 C VAL A 12 -6.190 -3.330 16.914 1.00 0.00 C ATOM 156 O VAL A 12 -7.090 -2.532 17.092 1.00 0.00 O ATOM 157 CB VAL A 12 -4.172 -2.366 15.817 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.769 -0.965 15.537 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.631 -2.245 15.881 1.00 0.00 C ATOM 0 HA VAL A 12 -4.721 -2.187 17.936 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.447 -3.054 15.017 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.365 -0.578 14.602 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.854 -1.040 15.460 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.509 -0.289 16.352 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.258 -1.845 14.938 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.352 -1.576 16.695 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.196 -3.229 16.055 1.00 0.00 H new ATOM 169 N CYS A 13 -6.379 -4.559 16.517 1.00 0.00 N ATOM 170 CA CYS A 13 -7.757 -5.057 16.254 1.00 0.00 C ATOM 171 C CYS A 13 -8.799 -4.903 17.356 1.00 0.00 C ATOM 172 O CYS A 13 -8.501 -4.785 18.529 1.00 0.00 O ATOM 173 CB CYS A 13 -7.680 -6.517 15.879 1.00 0.00 C ATOM 174 SG CYS A 13 -6.879 -6.894 14.307 1.00 0.00 S ATOM 0 H CYS A 13 -5.636 -5.241 16.363 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.116 -4.406 15.457 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.149 -7.046 16.670 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.693 -6.918 15.852 1.00 0.00 H new ATOM 179 N CYS A 14 -10.013 -4.919 16.872 1.00 0.00 N ATOM 180 CA CYS A 14 -11.224 -4.790 17.721 1.00 0.00 C ATOM 181 C CYS A 14 -11.399 -6.045 18.582 1.00 0.00 C ATOM 182 O CYS A 14 -10.724 -7.036 18.374 1.00 0.00 O ATOM 183 CB CYS A 14 -12.423 -4.576 16.780 1.00 0.00 C ATOM 184 SG CYS A 14 -12.342 -3.141 15.682 1.00 0.00 S ATOM 0 H CYS A 14 -10.217 -5.021 15.878 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.139 -3.946 18.405 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.538 -5.469 16.166 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.323 -4.489 17.389 1.00 0.00 H new ATOM 189 N MET A 15 -12.300 -5.962 19.528 1.00 0.00 N ATOM 190 CA MET A 15 -12.560 -7.118 20.432 1.00 0.00 C ATOM 191 C MET A 15 -13.122 -8.311 19.643 1.00 0.00 C ATOM 192 O MET A 15 -14.235 -8.271 19.155 1.00 0.00 O ATOM 193 CB MET A 15 -13.560 -6.669 21.534 1.00 0.00 C ATOM 194 CG MET A 15 -13.150 -7.253 22.905 1.00 0.00 C ATOM 195 SD MET A 15 -14.078 -8.680 23.525 1.00 0.00 S ATOM 196 CE MET A 15 -13.072 -10.005 22.809 1.00 0.00 C ATOM 0 H MET A 15 -12.869 -5.136 19.712 1.00 0.00 H new ATOM 0 HA MET A 15 -11.626 -7.441 20.892 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.586 -5.581 21.588 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.566 -7.000 21.277 1.00 0.00 H new ATOM 0 HG2 MET A 15 -12.099 -7.536 22.848 1.00 0.00 H new ATOM 0 HG3 MET A 15 -13.226 -6.456 23.645 1.00 0.00 H new ATOM 0 HE1 MET A 15 -13.699 -10.642 22.185 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.278 -9.571 22.201 1.00 0.00 H new ATOM 0 HE3 MET A 15 -12.632 -10.601 23.609 1.00 0.00 H new ATOM 206 N GLY A 16 -12.311 -9.335 19.548 1.00 0.00 N ATOM 207 CA GLY A 16 -12.691 -10.580 18.817 1.00 0.00 C ATOM 208 C GLY A 16 -11.786 -10.776 17.599 1.00 0.00 C ATOM 209 O GLY A 16 -11.744 -11.850 17.042 1.00 0.00 O ATOM 0 H GLY A 16 -11.377 -9.359 19.958 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.609 -11.440 19.482 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.732 -10.520 18.500 1.00 0.00 H new ATOM 213 N LEU A 17 -11.088 -9.735 17.222 1.00 0.00 N ATOM 214 CA LEU A 17 -10.163 -9.775 16.051 1.00 0.00 C ATOM 215 C LEU A 17 -8.680 -9.803 16.485 1.00 0.00 C ATOM 216 O LEU A 17 -8.315 -9.204 17.478 1.00 0.00 O ATOM 217 CB LEU A 17 -10.409 -8.528 15.208 1.00 0.00 C ATOM 218 CG LEU A 17 -11.710 -8.571 14.384 1.00 0.00 C ATOM 219 CD1 LEU A 17 -11.974 -7.138 13.877 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.557 -9.481 13.156 1.00 0.00 C ATOM 0 H LEU A 17 -11.123 -8.831 17.694 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.360 -10.686 15.486 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.436 -7.658 15.865 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.567 -8.389 14.530 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.520 -8.953 15.006 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.890 -7.124 13.286 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.080 -6.465 14.728 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.138 -6.811 13.258 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.490 -9.492 12.593 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.755 -9.104 12.521 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.317 -10.493 13.481 1.00 0.00 H new ATOM 232 N MET A 18 -7.883 -10.506 15.714 1.00 0.00 N ATOM 233 CA MET A 18 -6.408 -10.634 15.974 1.00 0.00 C ATOM 234 C MET A 18 -5.792 -10.300 14.609 1.00 0.00 C ATOM 235 O MET A 18 -6.292 -9.403 13.970 1.00 0.00 O ATOM 236 CB MET A 18 -6.059 -12.090 16.418 1.00 0.00 C ATOM 237 CG MET A 18 -6.282 -13.128 15.294 1.00 0.00 C ATOM 238 SD MET A 18 -4.874 -14.165 14.820 1.00 0.00 S ATOM 239 CE MET A 18 -5.035 -15.440 16.096 1.00 0.00 C ATOM 0 H MET A 18 -8.203 -11.013 14.889 1.00 0.00 H new ATOM 0 HA MET A 18 -6.042 -9.988 16.772 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.018 -12.127 16.740 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.669 -12.358 17.280 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.096 -13.785 15.600 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.620 -12.594 14.406 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.246 -16.182 15.971 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.949 -14.982 17.081 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.007 -15.925 16.005 1.00 0.00 H new ATOM 249 N CYS A 19 -4.760 -10.972 14.165 1.00 0.00 N ATOM 250 CA CYS A 19 -4.191 -10.624 12.826 1.00 0.00 C ATOM 251 C CYS A 19 -3.572 -11.782 12.057 1.00 0.00 C ATOM 252 O CYS A 19 -2.697 -12.474 12.541 1.00 0.00 O ATOM 253 CB CYS A 19 -3.144 -9.531 13.007 1.00 0.00 C ATOM 254 SG CYS A 19 -3.268 -8.187 11.808 1.00 0.00 S ATOM 0 H CYS A 19 -4.294 -11.732 14.660 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.037 -10.296 12.223 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.236 -9.117 14.011 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.152 -9.977 12.935 1.00 0.00 H new ATOM 259 N SER A 20 -4.090 -11.932 10.863 1.00 0.00 N ATOM 260 CA SER A 20 -3.641 -12.985 9.921 1.00 0.00 C ATOM 261 C SER A 20 -2.428 -12.376 9.200 1.00 0.00 C ATOM 262 O SER A 20 -2.456 -12.084 8.019 1.00 0.00 O ATOM 263 CB SER A 20 -4.783 -13.298 8.931 1.00 0.00 C ATOM 264 OG SER A 20 -5.505 -14.337 9.571 1.00 0.00 O ATOM 0 H SER A 20 -4.835 -11.340 10.496 1.00 0.00 H new ATOM 0 HA SER A 20 -3.378 -13.921 10.413 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.410 -12.424 8.754 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.398 -13.616 7.962 1.00 0.00 H new ATOM 0 HG SER A 20 -6.044 -14.817 8.908 1.00 0.00 H new ATOM 270 N ARG A 21 -1.394 -12.204 9.985 1.00 0.00 N ATOM 271 CA ARG A 21 -0.088 -11.627 9.531 1.00 0.00 C ATOM 272 C ARG A 21 -0.175 -10.131 9.195 1.00 0.00 C ATOM 273 O ARG A 21 0.794 -9.569 8.720 1.00 0.00 O ATOM 274 CB ARG A 21 0.429 -12.402 8.277 1.00 0.00 C ATOM 275 CG ARG A 21 0.260 -13.919 8.506 1.00 0.00 C ATOM 276 CD ARG A 21 1.188 -14.707 7.565 1.00 0.00 C ATOM 277 NE ARG A 21 0.706 -14.517 6.161 1.00 0.00 N ATOM 278 CZ ARG A 21 1.277 -15.128 5.153 1.00 0.00 C ATOM 279 NH1 ARG A 21 2.292 -15.928 5.347 1.00 0.00 N ATOM 280 NH2 ARG A 21 0.802 -14.915 3.957 1.00 0.00 N ATOM 0 H ARG A 21 -1.404 -12.454 10.974 1.00 0.00 H new ATOM 0 HA ARG A 21 0.605 -11.735 10.365 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.125 -12.093 7.391 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.477 -12.165 8.096 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.488 -14.165 9.543 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.777 -14.207 8.331 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.215 -14.357 7.664 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.185 -15.765 7.827 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.085 -13.898 5.985 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.647 -16.082 6.291 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.729 -16.399 4.555 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.008 -14.288 3.828 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.224 -15.376 3.151 1.00 0.00 H new ATOM 294 N GLY A 22 -1.312 -9.521 9.446 1.00 0.00 N ATOM 295 CA GLY A 22 -1.437 -8.054 9.134 1.00 0.00 C ATOM 296 C GLY A 22 -2.851 -7.576 8.778 1.00 0.00 C ATOM 297 O GLY A 22 -3.025 -6.431 8.410 1.00 0.00 O ATOM 0 H GLY A 22 -2.142 -9.961 9.844 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.085 -7.485 9.995 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.772 -7.818 8.303 1.00 0.00 H new ATOM 301 N LYS A 23 -3.815 -8.452 8.891 1.00 0.00 N ATOM 302 CA LYS A 23 -5.236 -8.094 8.571 1.00 0.00 C ATOM 303 C LYS A 23 -6.096 -8.727 9.662 1.00 0.00 C ATOM 304 O LYS A 23 -5.918 -9.893 9.948 1.00 0.00 O ATOM 305 CB LYS A 23 -5.590 -8.669 7.193 1.00 0.00 C ATOM 306 CG LYS A 23 -4.955 -7.793 6.094 1.00 0.00 C ATOM 307 CD LYS A 23 -5.113 -8.480 4.721 1.00 0.00 C ATOM 308 CE LYS A 23 -4.415 -7.631 3.639 1.00 0.00 C ATOM 309 NZ LYS A 23 -5.021 -6.270 3.572 1.00 0.00 N ATOM 0 H LYS A 23 -3.679 -9.416 9.196 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.397 -7.016 8.540 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.228 -9.694 7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.672 -8.702 7.067 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.431 -6.813 6.077 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.899 -7.631 6.310 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.679 -9.480 4.750 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.170 -8.598 4.481 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.351 -7.551 3.861 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.502 -8.123 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.037 -5.945 2.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.993 -6.304 3.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.456 -5.610 4.144 1.00 0.00 H new ATOM 323 N CYS A 24 -6.995 -7.972 10.247 1.00 0.00 N ATOM 324 CA CYS A 24 -7.841 -8.566 11.318 1.00 0.00 C ATOM 325 C CYS A 24 -8.723 -9.697 10.817 1.00 0.00 C ATOM 326 O CYS A 24 -9.254 -9.677 9.724 1.00 0.00 O ATOM 327 CB CYS A 24 -8.729 -7.478 11.955 1.00 0.00 C ATOM 328 SG CYS A 24 -7.898 -6.087 12.759 1.00 0.00 S ATOM 0 H CYS A 24 -7.174 -6.991 10.032 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.158 -8.984 12.057 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.380 -7.077 11.178 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.372 -7.958 12.693 1.00 0.00 H new ATOM 333 N VAL A 25 -8.823 -10.660 11.688 1.00 0.00 N ATOM 334 CA VAL A 25 -9.622 -11.876 11.438 1.00 0.00 C ATOM 335 C VAL A 25 -10.150 -12.348 12.788 1.00 0.00 C ATOM 336 O VAL A 25 -9.475 -12.239 13.794 1.00 0.00 O ATOM 337 CB VAL A 25 -8.737 -12.967 10.826 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.604 -12.770 9.299 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.336 -12.994 11.488 1.00 0.00 C ATOM 0 H VAL A 25 -8.362 -10.646 12.598 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.438 -11.667 10.746 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.219 -13.927 11.015 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.972 -13.555 8.885 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.591 -12.818 8.839 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.156 -11.798 9.095 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.733 -13.779 11.031 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.847 -12.031 11.344 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.441 -13.192 12.555 1.00 0.00 H new