USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=4 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 -172:sc= -0.238 USER MOD Single : A 7 SER OG : rot 93:sc= 0.00433 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot -160:sc= -2.61! USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= -0.0312 (180deg=-0.324) USER MOD ----------------------------------------------------------------- ATOM 14 N CYS A 2 -11.065 0.980 16.829 1.00 0.00 N ATOM 15 CA CYS A 2 -10.390 -0.354 16.769 1.00 0.00 C ATOM 16 C CYS A 2 -10.325 -0.881 15.329 1.00 0.00 C ATOM 17 O CYS A 2 -11.124 -0.508 14.491 1.00 0.00 O ATOM 18 CB CYS A 2 -11.167 -1.338 17.645 1.00 0.00 C ATOM 19 SG CYS A 2 -12.813 -1.843 17.083 1.00 0.00 S ATOM 0 HA CYS A 2 -9.368 -0.248 17.132 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.561 -2.237 17.760 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -11.271 -0.896 18.636 1.00 0.00 H new ATOM 24 N SER A 3 -9.366 -1.740 15.098 1.00 0.00 N ATOM 25 CA SER A 3 -9.169 -2.344 13.750 1.00 0.00 C ATOM 26 C SER A 3 -10.121 -3.545 13.589 1.00 0.00 C ATOM 27 O SER A 3 -9.912 -4.595 14.160 1.00 0.00 O ATOM 28 CB SER A 3 -7.671 -2.751 13.658 1.00 0.00 C ATOM 29 OG SER A 3 -7.028 -1.608 13.111 1.00 0.00 O ATOM 0 H SER A 3 -8.699 -2.053 15.803 1.00 0.00 H new ATOM 0 HA SER A 3 -9.402 -1.651 12.942 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.267 -3.003 14.638 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.535 -3.626 13.022 1.00 0.00 H new ATOM 0 HG SER A 3 -6.096 -1.826 12.901 1.00 0.00 H new ATOM 35 N GLY A 4 -11.164 -3.361 12.819 1.00 0.00 N ATOM 36 CA GLY A 4 -12.145 -4.459 12.595 1.00 0.00 C ATOM 37 C GLY A 4 -11.577 -5.427 11.543 1.00 0.00 C ATOM 38 O GLY A 4 -10.451 -5.275 11.116 1.00 0.00 O ATOM 0 H GLY A 4 -11.377 -2.489 12.334 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.339 -4.988 13.528 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.097 -4.051 12.256 1.00 0.00 H new ATOM 42 N ARG A 5 -12.359 -6.398 11.145 1.00 0.00 N ATOM 43 CA ARG A 5 -11.900 -7.395 10.128 1.00 0.00 C ATOM 44 C ARG A 5 -11.065 -6.842 8.958 1.00 0.00 C ATOM 45 O ARG A 5 -11.484 -5.965 8.228 1.00 0.00 O ATOM 46 CB ARG A 5 -13.141 -8.117 9.569 1.00 0.00 C ATOM 47 CG ARG A 5 -13.536 -9.268 10.524 1.00 0.00 C ATOM 48 CD ARG A 5 -14.906 -9.821 10.119 1.00 0.00 C ATOM 49 NE ARG A 5 -15.947 -8.797 10.443 1.00 0.00 N ATOM 50 CZ ARG A 5 -17.212 -8.998 10.170 1.00 0.00 C ATOM 51 NH1 ARG A 5 -17.603 -10.108 9.602 1.00 0.00 N ATOM 52 NH2 ARG A 5 -18.061 -8.059 10.481 1.00 0.00 N ATOM 0 H ARG A 5 -13.309 -6.545 11.486 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.218 -8.061 10.657 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.968 -7.415 9.465 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.930 -8.510 8.575 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.787 -10.059 10.486 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.567 -8.907 11.552 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.921 -10.052 9.054 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.111 -10.751 10.650 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.665 -7.923 10.886 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.920 -10.828 9.367 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.591 -10.254 9.394 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.733 -7.200 10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.054 -8.183 10.282 1.00 0.00 H new ATOM 66 N ASP A 6 -9.890 -7.417 8.870 1.00 0.00 N ATOM 67 CA ASP A 6 -8.844 -7.114 7.837 1.00 0.00 C ATOM 68 C ASP A 6 -7.963 -5.887 8.106 1.00 0.00 C ATOM 69 O ASP A 6 -7.085 -5.586 7.321 1.00 0.00 O ATOM 70 CB ASP A 6 -9.518 -6.934 6.451 1.00 0.00 C ATOM 71 CG ASP A 6 -8.574 -7.481 5.365 1.00 0.00 C ATOM 72 OD1 ASP A 6 -8.619 -8.684 5.164 1.00 0.00 O ATOM 73 OD2 ASP A 6 -7.861 -6.670 4.798 1.00 0.00 O ATOM 0 H ASP A 6 -9.594 -8.140 9.525 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.174 -7.973 7.873 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.471 -7.462 6.423 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.732 -5.881 6.269 1.00 0.00 H new ATOM 78 N SER A 7 -8.201 -5.211 9.196 1.00 0.00 N ATOM 79 CA SER A 7 -7.378 -3.998 9.526 1.00 0.00 C ATOM 80 C SER A 7 -6.020 -4.404 10.135 1.00 0.00 C ATOM 81 O SER A 7 -5.896 -5.482 10.679 1.00 0.00 O ATOM 82 CB SER A 7 -8.186 -3.148 10.503 1.00 0.00 C ATOM 83 OG SER A 7 -9.292 -2.700 9.735 1.00 0.00 O ATOM 0 H SER A 7 -8.927 -5.440 9.875 1.00 0.00 H new ATOM 0 HA SER A 7 -7.160 -3.429 8.622 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.509 -3.730 11.366 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.600 -2.312 10.884 1.00 0.00 H new ATOM 0 HG SER A 7 -10.043 -3.318 9.852 1.00 0.00 H new ATOM 89 N ARG A 8 -5.045 -3.528 10.024 1.00 0.00 N ATOM 90 CA ARG A 8 -3.674 -3.802 10.573 1.00 0.00 C ATOM 91 C ARG A 8 -3.695 -4.125 12.078 1.00 0.00 C ATOM 92 O ARG A 8 -4.306 -3.421 12.857 1.00 0.00 O ATOM 93 CB ARG A 8 -2.776 -2.564 10.286 1.00 0.00 C ATOM 94 CG ARG A 8 -3.192 -1.326 11.126 1.00 0.00 C ATOM 95 CD ARG A 8 -2.263 -1.196 12.356 1.00 0.00 C ATOM 96 NE ARG A 8 -0.931 -0.685 11.905 1.00 0.00 N ATOM 97 CZ ARG A 8 -0.720 0.584 11.656 1.00 0.00 C ATOM 98 NH1 ARG A 8 -1.681 1.460 11.796 1.00 0.00 N ATOM 99 NH2 ARG A 8 0.473 0.938 11.266 1.00 0.00 N ATOM 0 H ARG A 8 -5.143 -2.620 9.569 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.272 -4.687 10.080 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.737 -2.814 10.501 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.831 -2.316 9.226 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.133 -0.424 10.517 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.228 -1.425 11.449 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.699 -0.516 13.088 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.150 -2.163 12.847 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.163 -1.346 11.788 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.606 1.158 12.102 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.505 2.445 11.599 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.205 0.236 11.164 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.674 1.917 11.063 1.00 0.00 H new ATOM 113 N CYS A 9 -3.027 -5.198 12.424 1.00 0.00 N ATOM 114 CA CYS A 9 -2.941 -5.669 13.836 1.00 0.00 C ATOM 115 C CYS A 9 -1.757 -6.639 14.049 1.00 0.00 C ATOM 116 O CYS A 9 -1.058 -6.940 13.100 1.00 0.00 O ATOM 117 CB CYS A 9 -4.217 -6.365 14.098 1.00 0.00 C ATOM 118 SG CYS A 9 -4.885 -7.228 12.653 1.00 0.00 S ATOM 0 H CYS A 9 -2.522 -5.785 11.760 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.775 -4.831 14.512 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.070 -7.084 14.904 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.951 -5.640 14.448 1.00 0.00 H new ATOM 153 N VAL A 12 -3.946 -4.084 17.719 1.00 0.00 N ATOM 154 CA VAL A 12 -4.800 -2.964 17.223 1.00 0.00 C ATOM 155 C VAL A 12 -6.253 -3.363 16.987 1.00 0.00 C ATOM 156 O VAL A 12 -7.150 -2.550 17.111 1.00 0.00 O ATOM 157 CB VAL A 12 -4.219 -2.435 15.900 1.00 0.00 C ATOM 158 CG1 VAL A 12 -4.840 -1.062 15.542 1.00 0.00 C ATOM 159 CG2 VAL A 12 -2.683 -2.278 16.006 1.00 0.00 C ATOM 0 HA VAL A 12 -4.796 -2.202 18.002 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.459 -3.157 15.119 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.416 -0.705 14.603 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.920 -1.168 15.436 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.622 -0.346 16.334 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.290 -1.903 15.061 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.443 -1.575 16.804 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.233 -3.246 16.228 1.00 0.00 H new ATOM 169 N CYS A 13 -6.451 -4.606 16.642 1.00 0.00 N ATOM 170 CA CYS A 13 -7.835 -5.079 16.381 1.00 0.00 C ATOM 171 C CYS A 13 -8.843 -4.964 17.516 1.00 0.00 C ATOM 172 O CYS A 13 -8.523 -4.817 18.680 1.00 0.00 O ATOM 173 CB CYS A 13 -7.789 -6.524 15.936 1.00 0.00 C ATOM 174 SG CYS A 13 -6.952 -6.852 14.374 1.00 0.00 S ATOM 0 H CYS A 13 -5.719 -5.308 16.531 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.201 -4.394 15.616 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.299 -7.107 16.716 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.812 -6.891 15.859 1.00 0.00 H new ATOM 179 N CYS A 14 -10.058 -5.047 17.051 1.00 0.00 N ATOM 180 CA CYS A 14 -11.273 -4.973 17.898 1.00 0.00 C ATOM 181 C CYS A 14 -11.389 -6.205 18.801 1.00 0.00 C ATOM 182 O CYS A 14 -10.678 -7.176 18.627 1.00 0.00 O ATOM 183 CB CYS A 14 -12.458 -4.842 16.937 1.00 0.00 C ATOM 184 SG CYS A 14 -12.449 -3.398 15.847 1.00 0.00 S ATOM 0 H CYS A 14 -10.263 -5.170 16.059 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.239 -4.119 18.575 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.497 -5.738 16.318 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.375 -4.821 17.525 1.00 0.00 H new ATOM 189 N MET A 15 -12.293 -6.115 19.743 1.00 0.00 N ATOM 190 CA MET A 15 -12.523 -7.231 20.701 1.00 0.00 C ATOM 191 C MET A 15 -13.112 -8.434 19.950 1.00 0.00 C ATOM 192 O MET A 15 -14.273 -8.431 19.586 1.00 0.00 O ATOM 193 CB MET A 15 -13.493 -6.737 21.803 1.00 0.00 C ATOM 194 CG MET A 15 -13.547 -7.753 22.960 1.00 0.00 C ATOM 195 SD MET A 15 -14.735 -7.430 24.288 1.00 0.00 S ATOM 196 CE MET A 15 -13.691 -6.380 25.330 1.00 0.00 C ATOM 0 H MET A 15 -12.890 -5.301 19.888 1.00 0.00 H new ATOM 0 HA MET A 15 -11.586 -7.543 21.162 1.00 0.00 H new ATOM 0 HB2 MET A 15 -13.166 -5.767 22.177 1.00 0.00 H new ATOM 0 HB3 MET A 15 -14.490 -6.598 21.385 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.769 -8.734 22.539 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.553 -7.814 23.403 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.251 -6.072 26.213 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.806 -6.937 25.637 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.387 -5.497 24.768 1.00 0.00 H new ATOM 206 N GLY A 16 -12.277 -9.423 19.740 1.00 0.00 N ATOM 207 CA GLY A 16 -12.707 -10.657 19.020 1.00 0.00 C ATOM 208 C GLY A 16 -11.839 -10.878 17.781 1.00 0.00 C ATOM 209 O GLY A 16 -11.933 -11.929 17.183 1.00 0.00 O ATOM 0 H GLY A 16 -11.303 -9.425 20.042 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -12.632 -11.518 19.684 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -13.754 -10.570 18.728 1.00 0.00 H new ATOM 213 N LEU A 17 -11.038 -9.891 17.450 1.00 0.00 N ATOM 214 CA LEU A 17 -10.115 -9.922 16.275 1.00 0.00 C ATOM 215 C LEU A 17 -8.632 -9.868 16.724 1.00 0.00 C ATOM 216 O LEU A 17 -8.309 -9.251 17.720 1.00 0.00 O ATOM 217 CB LEU A 17 -10.426 -8.708 15.402 1.00 0.00 C ATOM 218 CG LEU A 17 -11.695 -8.889 14.541 1.00 0.00 C ATOM 219 CD1 LEU A 17 -12.132 -7.506 14.023 1.00 0.00 C ATOM 220 CD2 LEU A 17 -11.390 -9.778 13.328 1.00 0.00 C ATOM 0 H LEU A 17 -10.988 -9.020 17.979 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.263 -10.851 15.724 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.548 -7.832 16.039 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -9.576 -8.511 14.749 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.476 -9.351 15.145 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.028 -7.613 13.412 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.345 -6.852 14.868 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.332 -7.073 13.422 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.293 -9.898 12.729 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.612 -9.313 12.723 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.049 -10.755 13.670 1.00 0.00 H new ATOM 232 N MET A 18 -7.791 -10.526 15.962 1.00 0.00 N ATOM 233 CA MET A 18 -6.313 -10.591 16.215 1.00 0.00 C ATOM 234 C MET A 18 -5.685 -10.278 14.844 1.00 0.00 C ATOM 235 O MET A 18 -6.120 -9.330 14.228 1.00 0.00 O ATOM 236 CB MET A 18 -5.938 -12.020 16.714 1.00 0.00 C ATOM 237 CG MET A 18 -6.290 -13.103 15.674 1.00 0.00 C ATOM 238 SD MET A 18 -5.082 -14.424 15.399 1.00 0.00 S ATOM 239 CE MET A 18 -5.729 -15.639 16.575 1.00 0.00 C ATOM 0 H MET A 18 -8.084 -11.046 15.135 1.00 0.00 H new ATOM 0 HA MET A 18 -5.964 -9.897 16.980 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.871 -12.060 16.933 1.00 0.00 H new ATOM 0 HB3 MET A 18 -6.462 -12.228 17.647 1.00 0.00 H new ATOM 0 HG2 MET A 18 -7.230 -13.565 15.975 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.469 -12.607 14.720 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.109 -16.535 16.550 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.716 -15.216 17.579 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.752 -15.898 16.304 1.00 0.00 H new ATOM 249 N CYS A 19 -4.711 -11.020 14.368 1.00 0.00 N ATOM 250 CA CYS A 19 -4.128 -10.687 13.027 1.00 0.00 C ATOM 251 C CYS A 19 -3.458 -11.818 12.252 1.00 0.00 C ATOM 252 O CYS A 19 -2.585 -12.506 12.744 1.00 0.00 O ATOM 253 CB CYS A 19 -3.118 -9.562 13.199 1.00 0.00 C ATOM 254 SG CYS A 19 -3.276 -8.242 11.979 1.00 0.00 S ATOM 0 H CYS A 19 -4.301 -11.826 14.839 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.993 -10.416 12.422 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.230 -9.136 14.196 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.112 -9.978 13.141 1.00 0.00 H new ATOM 259 N SER A 20 -3.933 -11.943 11.038 1.00 0.00 N ATOM 260 CA SER A 20 -3.440 -12.959 10.076 1.00 0.00 C ATOM 261 C SER A 20 -2.267 -12.273 9.358 1.00 0.00 C ATOM 262 O SER A 20 -2.331 -11.948 8.188 1.00 0.00 O ATOM 263 CB SER A 20 -4.570 -13.317 9.082 1.00 0.00 C ATOM 264 OG SER A 20 -5.244 -14.402 9.701 1.00 0.00 O ATOM 0 H SER A 20 -4.676 -11.352 10.665 1.00 0.00 H new ATOM 0 HA SER A 20 -3.130 -13.889 10.553 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.240 -12.473 8.919 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.170 -13.599 8.108 1.00 0.00 H new ATOM 0 HG SER A 20 -5.758 -14.895 9.028 1.00 0.00 H new ATOM 270 N ARG A 21 -1.226 -12.075 10.128 1.00 0.00 N ATOM 271 CA ARG A 21 0.041 -11.425 9.660 1.00 0.00 C ATOM 272 C ARG A 21 -0.115 -9.924 9.373 1.00 0.00 C ATOM 273 O ARG A 21 0.828 -9.304 8.917 1.00 0.00 O ATOM 274 CB ARG A 21 0.563 -12.124 8.366 1.00 0.00 C ATOM 275 CG ARG A 21 0.490 -13.651 8.530 1.00 0.00 C ATOM 276 CD ARG A 21 1.351 -14.328 7.442 1.00 0.00 C ATOM 277 NE ARG A 21 1.620 -15.744 7.848 1.00 0.00 N ATOM 278 CZ ARG A 21 2.546 -16.047 8.725 1.00 0.00 C ATOM 279 NH1 ARG A 21 3.272 -15.113 9.282 1.00 0.00 N ATOM 280 NH2 ARG A 21 2.719 -17.305 9.021 1.00 0.00 N ATOM 0 H ARG A 21 -1.202 -12.351 11.110 1.00 0.00 H new ATOM 0 HA ARG A 21 0.753 -11.536 10.478 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.033 -11.813 7.508 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.591 -11.820 8.167 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.844 -13.938 9.520 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.544 -13.987 8.452 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.834 -14.303 6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.289 -13.788 7.313 1.00 0.00 H new ATOM 0 HE ARG A 21 1.068 -16.493 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.121 -14.135 9.036 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.989 -15.363 9.963 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.143 -18.018 8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.431 -17.576 9.699 1.00 0.00 H new ATOM 294 N GLY A 22 -1.276 -9.375 9.642 1.00 0.00 N ATOM 295 CA GLY A 22 -1.471 -7.906 9.376 1.00 0.00 C ATOM 296 C GLY A 22 -2.889 -7.518 8.938 1.00 0.00 C ATOM 297 O GLY A 22 -3.100 -6.427 8.447 1.00 0.00 O ATOM 0 H GLY A 22 -2.084 -9.865 10.026 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.219 -7.350 10.279 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.768 -7.594 8.603 1.00 0.00 H new ATOM 301 N LYS A 23 -3.816 -8.421 9.125 1.00 0.00 N ATOM 302 CA LYS A 23 -5.243 -8.173 8.744 1.00 0.00 C ATOM 303 C LYS A 23 -6.070 -8.834 9.842 1.00 0.00 C ATOM 304 O LYS A 23 -5.824 -9.983 10.146 1.00 0.00 O ATOM 305 CB LYS A 23 -5.520 -8.828 7.388 1.00 0.00 C ATOM 306 CG LYS A 23 -4.945 -7.947 6.264 1.00 0.00 C ATOM 307 CD LYS A 23 -5.148 -8.637 4.895 1.00 0.00 C ATOM 308 CE LYS A 23 -3.968 -9.580 4.598 1.00 0.00 C ATOM 309 NZ LYS A 23 -2.743 -8.789 4.289 1.00 0.00 N ATOM 0 H LYS A 23 -3.642 -9.339 9.534 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.480 -7.113 8.652 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.070 -9.820 7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.593 -8.960 7.248 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.436 -6.974 6.266 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.884 -7.769 6.437 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.082 -9.200 4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.230 -7.886 4.109 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.785 -10.227 5.456 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.213 -10.228 3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.087 -9.370 3.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.005 -7.941 3.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.281 -8.503 5.176 1.00 0.00 H new ATOM 323 N CYS A 24 -7.012 -8.126 10.412 1.00 0.00 N ATOM 324 CA CYS A 24 -7.824 -8.755 11.489 1.00 0.00 C ATOM 325 C CYS A 24 -8.638 -9.946 11.003 1.00 0.00 C ATOM 326 O CYS A 24 -9.174 -9.985 9.912 1.00 0.00 O ATOM 327 CB CYS A 24 -8.773 -7.711 12.109 1.00 0.00 C ATOM 328 SG CYS A 24 -8.046 -6.209 12.803 1.00 0.00 S ATOM 0 H CYS A 24 -7.248 -7.161 10.183 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.120 -9.125 12.235 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.488 -7.412 11.342 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.340 -8.203 12.899 1.00 0.00 H new ATOM 333 N VAL A 25 -8.672 -10.888 11.898 1.00 0.00 N ATOM 334 CA VAL A 25 -9.384 -12.170 11.717 1.00 0.00 C ATOM 335 C VAL A 25 -9.772 -12.557 13.134 1.00 0.00 C ATOM 336 O VAL A 25 -9.057 -12.249 14.065 1.00 0.00 O ATOM 337 CB VAL A 25 -8.442 -13.225 11.134 1.00 0.00 C ATOM 338 CG1 VAL A 25 -8.421 -13.125 9.595 1.00 0.00 C ATOM 339 CG2 VAL A 25 -7.002 -13.067 11.697 1.00 0.00 C ATOM 0 H VAL A 25 -8.204 -10.809 12.801 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.233 -12.093 11.038 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.814 -14.207 11.426 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.747 -13.880 9.190 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.426 -13.289 9.206 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.075 -12.135 9.299 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.356 -13.831 11.264 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.618 -12.080 11.441 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.021 -13.180 12.781 1.00 0.00 H new