USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 168 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 SER OG : rot -170:sc= -0.0174 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -54:sc= 0.831 USER MOD Single : A 17 GLN : amide:sc= -0.0151 X(o=-0.015,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 2.35 (180deg=2.15) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -4.685 4.229 -0.674 1.00 0.00 N ATOM 43 CA CYS A 4 -5.110 3.672 0.604 1.00 0.00 C ATOM 44 C CYS A 4 -6.321 4.400 1.173 1.00 0.00 C ATOM 45 O CYS A 4 -6.621 5.549 0.834 1.00 0.00 O ATOM 46 CB CYS A 4 -3.984 3.715 1.643 1.00 0.00 C ATOM 47 SG CYS A 4 -2.510 2.743 1.275 1.00 0.00 S ATOM 0 HA CYS A 4 -5.380 2.636 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.683 4.754 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.387 3.375 2.597 1.00 0.00 H new ATOM 52 N VAL A 5 -6.973 3.760 2.141 1.00 0.00 N ATOM 53 CA VAL A 5 -8.193 4.247 2.772 1.00 0.00 C ATOM 54 C VAL A 5 -7.796 5.178 3.913 1.00 0.00 C ATOM 55 O VAL A 5 -8.094 4.989 5.092 1.00 0.00 O ATOM 56 CB VAL A 5 -9.072 3.072 3.201 1.00 0.00 C ATOM 57 CG1 VAL A 5 -10.456 3.605 3.595 1.00 0.00 C ATOM 58 CG2 VAL A 5 -9.220 2.097 2.026 1.00 0.00 C ATOM 0 H VAL A 5 -6.658 2.866 2.516 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.804 4.822 2.076 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.618 2.557 4.048 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.092 2.775 3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -10.353 4.309 4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.908 4.111 2.741 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.846 1.257 2.327 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -9.682 2.611 1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.237 1.730 1.732 1.00 0.00 H new ATOM 68 N ARG A 6 -7.073 6.204 3.494 1.00 0.00 N ATOM 69 CA ARG A 6 -6.359 7.147 4.327 1.00 0.00 C ATOM 70 C ARG A 6 -5.359 6.382 5.206 1.00 0.00 C ATOM 71 O ARG A 6 -5.422 6.430 6.432 1.00 0.00 O ATOM 72 CB ARG A 6 -7.307 8.101 5.055 1.00 0.00 C ATOM 73 CG ARG A 6 -8.324 8.773 4.112 1.00 0.00 C ATOM 74 CD ARG A 6 -7.759 9.481 2.862 1.00 0.00 C ATOM 75 NE ARG A 6 -7.599 8.559 1.720 1.00 0.00 N ATOM 76 CZ ARG A 6 -7.258 8.884 0.461 1.00 0.00 C ATOM 77 NH1 ARG A 6 -7.078 10.163 0.117 1.00 0.00 N ATOM 78 NH2 ARG A 6 -7.104 7.924 -0.455 1.00 0.00 N ATOM 0 H ARG A 6 -6.965 6.410 2.501 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.763 7.826 3.717 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.844 7.551 5.828 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.723 8.871 5.559 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.032 8.013 3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.889 9.505 4.689 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.424 10.296 2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.794 9.926 3.104 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.765 7.570 1.906 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.199 10.900 0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.819 10.402 -0.840 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.245 6.947 -0.198 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.845 8.168 -1.411 1.00 0.00 H new ATOM 92 N GLY A 7 -4.503 5.597 4.540 1.00 0.00 N ATOM 93 CA GLY A 7 -3.329 4.954 5.111 1.00 0.00 C ATOM 94 C GLY A 7 -3.586 3.593 5.760 1.00 0.00 C ATOM 95 O GLY A 7 -2.832 3.178 6.634 1.00 0.00 O ATOM 0 H GLY A 7 -4.621 5.389 3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.584 4.830 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.897 5.620 5.858 1.00 0.00 H new ATOM 99 N ARG A 8 -4.640 2.890 5.336 1.00 0.00 N ATOM 100 CA ARG A 8 -5.023 1.556 5.721 1.00 0.00 C ATOM 101 C ARG A 8 -5.457 0.876 4.428 1.00 0.00 C ATOM 102 O ARG A 8 -5.980 1.545 3.535 1.00 0.00 O ATOM 103 CB ARG A 8 -6.178 1.621 6.713 1.00 0.00 C ATOM 104 CG ARG A 8 -5.658 2.425 7.902 1.00 0.00 C ATOM 105 CD ARG A 8 -6.620 2.433 9.093 1.00 0.00 C ATOM 106 NE ARG A 8 -7.989 2.828 8.711 1.00 0.00 N ATOM 107 CZ ARG A 8 -8.287 3.849 7.889 1.00 0.00 C ATOM 108 NH1 ARG A 8 -7.435 4.863 7.724 1.00 0.00 N ATOM 109 NH2 ARG A 8 -9.412 3.830 7.173 1.00 0.00 N ATOM 0 H ARG A 8 -5.292 3.285 4.659 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.213 1.011 6.206 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.050 2.100 6.268 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.486 0.622 7.021 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.700 2.013 8.220 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.474 3.452 7.585 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.644 1.441 9.543 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.246 3.119 9.853 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.764 2.289 9.098 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.546 4.869 8.224 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.673 5.632 7.097 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.051 3.038 7.248 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.634 4.607 6.551 1.00 0.00 H new ATOM 123 N CYS A 9 -5.217 -0.423 4.332 1.00 0.00 N ATOM 124 CA CYS A 9 -5.477 -1.255 3.166 1.00 0.00 C ATOM 125 C CYS A 9 -6.271 -2.496 3.570 1.00 0.00 C ATOM 126 O CYS A 9 -6.295 -2.841 4.751 1.00 0.00 O ATOM 127 CB CYS A 9 -4.146 -1.730 2.601 1.00 0.00 C ATOM 128 SG CYS A 9 -3.141 -0.498 1.775 1.00 0.00 S ATOM 0 H CYS A 9 -4.815 -0.953 5.105 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.038 -0.673 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.562 -2.155 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.344 -2.537 1.896 1.00 0.00 H new ATOM 133 N PRO A 10 -6.889 -3.197 2.606 1.00 0.00 N ATOM 134 CA PRO A 10 -7.615 -4.423 2.858 1.00 0.00 C ATOM 135 C PRO A 10 -6.680 -5.627 2.740 1.00 0.00 C ATOM 136 O PRO A 10 -5.541 -5.527 2.282 1.00 0.00 O ATOM 137 CB PRO A 10 -8.693 -4.456 1.775 1.00 0.00 C ATOM 138 CG PRO A 10 -7.999 -3.803 0.578 1.00 0.00 C ATOM 139 CD PRO A 10 -6.981 -2.840 1.198 1.00 0.00 C ATOM 0 HA PRO A 10 -8.041 -4.463 3.860 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.009 -5.475 1.552 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.584 -3.904 2.075 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.509 -4.547 -0.050 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.712 -3.273 -0.053 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.011 -2.931 0.709 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.302 -1.805 1.079 1.00 0.00 H new ATOM 147 N SER A 11 -7.201 -6.799 3.105 1.00 0.00 N ATOM 148 CA SER A 11 -6.586 -8.109 2.920 1.00 0.00 C ATOM 149 C SER A 11 -5.093 -8.177 3.234 1.00 0.00 C ATOM 150 O SER A 11 -4.302 -8.837 2.557 1.00 0.00 O ATOM 151 CB SER A 11 -6.932 -8.621 1.518 1.00 0.00 C ATOM 152 OG SER A 11 -6.452 -7.727 0.527 1.00 0.00 O ATOM 0 H SER A 11 -8.111 -6.861 3.561 1.00 0.00 H new ATOM 0 HA SER A 11 -7.011 -8.777 3.669 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.495 -9.608 1.367 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.012 -8.733 1.422 1.00 0.00 H new ATOM 0 HG SER A 11 -6.814 -7.982 -0.347 1.00 0.00 H new ATOM 158 N GLY A 12 -4.741 -7.513 4.325 1.00 0.00 N ATOM 159 CA GLY A 12 -3.383 -7.371 4.820 1.00 0.00 C ATOM 160 C GLY A 12 -2.406 -6.981 3.710 1.00 0.00 C ATOM 161 O GLY A 12 -1.348 -7.600 3.577 1.00 0.00 O ATOM 0 H GLY A 12 -5.425 -7.038 4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.361 -6.615 5.605 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.062 -8.309 5.272 1.00 0.00 H new ATOM 165 N MET A 13 -2.782 -6.016 2.869 1.00 0.00 N ATOM 166 CA MET A 13 -1.852 -5.379 1.942 1.00 0.00 C ATOM 167 C MET A 13 -1.136 -4.247 2.688 1.00 0.00 C ATOM 168 O MET A 13 -1.657 -3.750 3.685 1.00 0.00 O ATOM 169 CB MET A 13 -2.603 -4.845 0.719 1.00 0.00 C ATOM 170 CG MET A 13 -3.190 -5.944 -0.169 1.00 0.00 C ATOM 171 SD MET A 13 -4.066 -5.299 -1.616 1.00 0.00 S ATOM 172 CE MET A 13 -4.530 -6.849 -2.418 1.00 0.00 C ATOM 0 H MET A 13 -3.735 -5.657 2.813 1.00 0.00 H new ATOM 0 HA MET A 13 -1.119 -6.101 1.583 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.409 -4.192 1.055 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.924 -4.234 0.125 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.387 -6.601 -0.502 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.875 -6.552 0.421 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.082 -6.634 -3.333 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.631 -7.416 -2.661 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.157 -7.433 -1.745 1.00 0.00 H new ATOM 182 N CYS A 14 0.049 -3.837 2.225 1.00 0.00 N ATOM 183 CA CYS A 14 0.771 -2.717 2.819 1.00 0.00 C ATOM 184 C CYS A 14 0.506 -1.465 1.995 1.00 0.00 C ATOM 185 O CYS A 14 0.417 -1.551 0.767 1.00 0.00 O ATOM 186 CB CYS A 14 2.289 -2.949 2.792 1.00 0.00 C ATOM 187 SG CYS A 14 2.964 -4.345 3.719 1.00 0.00 S ATOM 0 H CYS A 14 0.528 -4.270 1.435 1.00 0.00 H new ATOM 0 HA CYS A 14 0.430 -2.614 3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.588 -3.067 1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.770 -2.043 3.161 1.00 0.00 H new ATOM 192 N CYS A 15 0.426 -0.300 2.649 1.00 0.00 N ATOM 193 CA CYS A 15 0.525 0.953 1.917 1.00 0.00 C ATOM 194 C CYS A 15 1.924 1.120 1.353 1.00 0.00 C ATOM 195 O CYS A 15 2.907 1.195 2.098 1.00 0.00 O ATOM 196 CB CYS A 15 0.065 2.215 2.662 1.00 0.00 C ATOM 197 SG CYS A 15 -1.673 2.251 3.130 1.00 0.00 S ATOM 0 H CYS A 15 0.296 -0.205 3.656 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.201 0.861 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.668 2.323 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.272 3.082 2.034 1.00 0.00 H new ATOM 202 N SER A 16 2.018 1.175 0.026 1.00 0.00 N ATOM 203 CA SER A 16 3.242 1.583 -0.631 1.00 0.00 C ATOM 204 C SER A 16 3.717 2.903 -0.025 1.00 0.00 C ATOM 205 O SER A 16 2.910 3.701 0.453 1.00 0.00 O ATOM 206 CB SER A 16 3.084 1.780 -2.141 1.00 0.00 C ATOM 207 OG SER A 16 1.925 2.519 -2.443 1.00 0.00 O ATOM 0 H SER A 16 1.256 0.940 -0.610 1.00 0.00 H new ATOM 0 HA SER A 16 3.963 0.780 -0.477 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.959 2.295 -2.536 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.037 0.809 -2.633 1.00 0.00 H new ATOM 0 HG SER A 16 1.146 2.089 -2.032 1.00 0.00 H new ATOM 213 N GLN A 17 5.017 3.175 -0.095 1.00 0.00 N ATOM 214 CA GLN A 17 5.509 4.508 0.231 1.00 0.00 C ATOM 215 C GLN A 17 4.879 5.588 -0.674 1.00 0.00 C ATOM 216 O GLN A 17 4.873 6.764 -0.325 1.00 0.00 O ATOM 217 CB GLN A 17 7.032 4.513 0.312 1.00 0.00 C ATOM 218 CG GLN A 17 7.612 4.274 -1.069 1.00 0.00 C ATOM 219 CD GLN A 17 9.100 3.959 -1.011 1.00 0.00 C ATOM 220 OE1 GLN A 17 9.922 4.712 -1.520 1.00 0.00 O ATOM 221 NE2 GLN A 17 9.460 2.855 -0.362 1.00 0.00 N ATOM 0 H GLN A 17 5.735 2.505 -0.369 1.00 0.00 H new ATOM 0 HA GLN A 17 5.175 4.787 1.230 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.383 5.467 0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.373 3.740 1.000 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.084 3.449 -1.547 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.451 5.156 -1.688 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.749 2.251 0.050 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.447 2.613 -0.276 1.00 0.00 H new ATOM 230 N PHE A 18 4.279 5.172 -1.796 1.00 0.00 N ATOM 231 CA PHE A 18 3.565 5.938 -2.770 1.00 0.00 C ATOM 232 C PHE A 18 2.055 6.000 -2.479 1.00 0.00 C ATOM 233 O PHE A 18 1.296 6.536 -3.282 1.00 0.00 O ATOM 234 CB PHE A 18 3.823 5.201 -4.069 1.00 0.00 C ATOM 235 CG PHE A 18 5.214 4.632 -4.312 1.00 0.00 C ATOM 236 CD1 PHE A 18 6.347 5.459 -4.201 1.00 0.00 C ATOM 237 CD2 PHE A 18 5.377 3.264 -4.609 1.00 0.00 C ATOM 238 CE1 PHE A 18 7.636 4.909 -4.321 1.00 0.00 C ATOM 239 CE2 PHE A 18 6.666 2.707 -4.680 1.00 0.00 C ATOM 240 CZ PHE A 18 7.796 3.529 -4.531 1.00 0.00 C ATOM 0 H PHE A 18 4.296 4.184 -2.050 1.00 0.00 H new ATOM 0 HA PHE A 18 3.895 6.977 -2.784 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.111 4.378 -4.131 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.595 5.882 -4.889 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.227 6.517 -4.023 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.511 2.643 -4.782 1.00 0.00 H new ATOM 0 HE1 PHE A 18 8.504 5.548 -4.252 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.788 1.647 -4.849 1.00 0.00 H new ATOM 0 HZ PHE A 18 8.786 3.100 -4.578 1.00 0.00 H new ATOM 250 N GLY A 19 1.610 5.436 -1.352 1.00 0.00 N ATOM 251 CA GLY A 19 0.278 5.583 -0.810 1.00 0.00 C ATOM 252 C GLY A 19 -0.817 4.749 -1.482 1.00 0.00 C ATOM 253 O GLY A 19 -1.989 4.912 -1.150 1.00 0.00 O ATOM 0 H GLY A 19 2.204 4.840 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.307 5.323 0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.004 6.634 -0.872 1.00 0.00 H new ATOM 257 N TYR A 20 -0.455 3.821 -2.372 1.00 0.00 N ATOM 258 CA TYR A 20 -1.353 2.797 -2.908 1.00 0.00 C ATOM 259 C TYR A 20 -1.226 1.535 -2.060 1.00 0.00 C ATOM 260 O TYR A 20 -0.382 1.505 -1.174 1.00 0.00 O ATOM 261 CB TYR A 20 -0.969 2.460 -4.345 1.00 0.00 C ATOM 262 CG TYR A 20 -0.769 3.667 -5.237 1.00 0.00 C ATOM 263 CD1 TYR A 20 -1.870 4.466 -5.592 1.00 0.00 C ATOM 264 CD2 TYR A 20 0.527 4.055 -5.621 1.00 0.00 C ATOM 265 CE1 TYR A 20 -1.674 5.669 -6.288 1.00 0.00 C ATOM 266 CE2 TYR A 20 0.724 5.257 -6.322 1.00 0.00 C ATOM 267 CZ TYR A 20 -0.376 6.075 -6.636 1.00 0.00 C ATOM 268 OH TYR A 20 -0.193 7.257 -7.288 1.00 0.00 O ATOM 0 H TYR A 20 0.491 3.760 -2.748 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.376 3.173 -2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.050 1.874 -4.335 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.745 1.828 -4.777 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.870 4.153 -5.328 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.372 3.428 -5.377 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.522 6.282 -6.556 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.719 5.552 -6.619 1.00 0.00 H new ATOM 0 HH TYR A 20 0.763 7.393 -7.456 1.00 0.00 H new ATOM 278 N CYS A 21 -1.978 0.477 -2.363 1.00 0.00 N ATOM 279 CA CYS A 21 -2.016 -0.746 -1.555 1.00 0.00 C ATOM 280 C CYS A 21 -1.407 -1.919 -2.315 1.00 0.00 C ATOM 281 O CYS A 21 -1.676 -2.084 -3.507 1.00 0.00 O ATOM 282 CB CYS A 21 -3.457 -1.106 -1.183 1.00 0.00 C ATOM 283 SG CYS A 21 -4.227 -0.053 0.060 1.00 0.00 S ATOM 0 H CYS A 21 -2.584 0.443 -3.183 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.438 -0.555 -0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.065 -1.075 -2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.474 -2.135 -0.823 1.00 0.00 H new ATOM 288 N GLY A 22 -0.608 -2.752 -1.641 1.00 0.00 N ATOM 289 CA GLY A 22 -0.108 -3.985 -2.199 1.00 0.00 C ATOM 290 C GLY A 22 0.624 -4.794 -1.132 1.00 0.00 C ATOM 291 O GLY A 22 1.365 -4.256 -0.313 1.00 0.00 O ATOM 0 H GLY A 22 -0.295 -2.576 -0.686 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.934 -4.569 -2.604 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.567 -3.769 -3.027 1.00 0.00 H new ATOM 295 N LYS A 23 0.391 -6.103 -1.126 1.00 0.00 N ATOM 296 CA LYS A 23 1.084 -7.047 -0.262 1.00 0.00 C ATOM 297 C LYS A 23 2.406 -7.437 -0.931 1.00 0.00 C ATOM 298 O LYS A 23 2.531 -8.542 -1.454 1.00 0.00 O ATOM 299 CB LYS A 23 0.184 -8.274 -0.020 1.00 0.00 C ATOM 300 CG LYS A 23 0.758 -9.236 1.035 1.00 0.00 C ATOM 301 CD LYS A 23 0.084 -10.617 0.975 1.00 0.00 C ATOM 302 CE LYS A 23 -1.443 -10.579 1.131 1.00 0.00 C ATOM 303 NZ LYS A 23 -1.860 -10.017 2.429 1.00 0.00 N ATOM 0 H LYS A 23 -0.299 -6.544 -1.734 1.00 0.00 H new ATOM 0 HA LYS A 23 1.303 -6.600 0.708 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.802 -7.938 0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.049 -8.811 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.831 -9.348 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.623 -8.808 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.329 -11.088 0.023 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.503 -11.248 1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.873 -9.984 0.325 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.841 -11.589 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.887 -9.854 2.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.620 -10.684 3.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.368 -9.115 2.591 1.00 0.00 H new ATOM 317 N GLY A 24 3.407 -6.554 -0.911 1.00 0.00 N ATOM 318 CA GLY A 24 4.736 -6.949 -1.342 1.00 0.00 C ATOM 319 C GLY A 24 5.778 -5.850 -1.136 1.00 0.00 C ATOM 320 O GLY A 24 5.405 -4.684 -0.980 1.00 0.00 O ATOM 0 H GLY A 24 3.320 -5.584 -0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.041 -7.840 -0.793 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.705 -7.220 -2.397 1.00 0.00 H new ATOM 324 N PRO A 25 7.077 -6.208 -1.157 1.00 0.00 N ATOM 325 CA PRO A 25 8.195 -5.303 -0.912 1.00 0.00 C ATOM 326 C PRO A 25 8.129 -4.010 -1.722 1.00 0.00 C ATOM 327 O PRO A 25 8.418 -2.944 -1.188 1.00 0.00 O ATOM 328 CB PRO A 25 9.459 -6.098 -1.251 1.00 0.00 C ATOM 329 CG PRO A 25 9.045 -7.535 -0.951 1.00 0.00 C ATOM 330 CD PRO A 25 7.577 -7.560 -1.376 1.00 0.00 C ATOM 0 HA PRO A 25 8.177 -4.972 0.126 1.00 0.00 H new ATOM 0 HB2 PRO A 25 9.750 -5.970 -2.294 1.00 0.00 H new ATOM 0 HB3 PRO A 25 10.308 -5.786 -0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 25 9.641 -8.254 -1.513 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.165 -7.778 0.105 1.00 0.00 H new ATOM 0 HD2 PRO A 25 7.478 -7.849 -2.422 1.00 0.00 H new ATOM 0 HD3 PRO A 25 7.013 -8.285 -0.790 1.00 0.00 H new ATOM 338 N LYS A 26 7.739 -4.104 -2.999 1.00 0.00 N ATOM 339 CA LYS A 26 7.600 -2.953 -3.887 1.00 0.00 C ATOM 340 C LYS A 26 6.773 -1.839 -3.242 1.00 0.00 C ATOM 341 O LYS A 26 7.016 -0.661 -3.496 1.00 0.00 O ATOM 342 CB LYS A 26 6.961 -3.386 -5.216 1.00 0.00 C ATOM 343 CG LYS A 26 7.940 -4.187 -6.086 1.00 0.00 C ATOM 344 CD LYS A 26 7.273 -4.541 -7.425 1.00 0.00 C ATOM 345 CE LYS A 26 8.259 -5.101 -8.462 1.00 0.00 C ATOM 346 NZ LYS A 26 8.870 -6.381 -8.046 1.00 0.00 N ATOM 0 H LYS A 26 7.510 -4.992 -3.445 1.00 0.00 H new ATOM 0 HA LYS A 26 8.597 -2.557 -4.078 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.076 -3.990 -5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.627 -2.504 -5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.845 -3.605 -6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.242 -5.097 -5.567 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.486 -5.274 -7.249 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.794 -3.650 -7.832 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.739 -5.244 -9.409 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.047 -4.369 -8.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.525 -6.709 -8.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.391 -6.244 -7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.124 -7.092 -7.904 1.00 0.00 H new ATOM 360 N TYR A 27 5.786 -2.210 -2.423 1.00 0.00 N ATOM 361 CA TYR A 27 4.983 -1.280 -1.676 1.00 0.00 C ATOM 362 C TYR A 27 5.565 -1.157 -0.269 1.00 0.00 C ATOM 363 O TYR A 27 5.950 -0.077 0.180 1.00 0.00 O ATOM 364 CB TYR A 27 3.555 -1.830 -1.598 1.00 0.00 C ATOM 365 CG TYR A 27 2.760 -1.869 -2.897 1.00 0.00 C ATOM 366 CD1 TYR A 27 3.153 -2.718 -3.951 1.00 0.00 C ATOM 367 CD2 TYR A 27 1.605 -1.082 -3.046 1.00 0.00 C ATOM 368 CE1 TYR A 27 2.476 -2.680 -5.183 1.00 0.00 C ATOM 369 CE2 TYR A 27 0.964 -1.003 -4.292 1.00 0.00 C ATOM 370 CZ TYR A 27 1.382 -1.816 -5.353 1.00 0.00 C ATOM 371 OH TYR A 27 0.695 -1.777 -6.535 1.00 0.00 O ATOM 0 H TYR A 27 5.530 -3.185 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 27 4.975 -0.301 -2.155 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.603 -2.843 -1.199 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.999 -1.230 -0.878 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.978 -3.401 -3.812 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.210 -0.538 -2.201 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.797 -3.314 -5.997 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.145 -0.313 -4.433 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.031 -1.122 -6.470 1.00 0.00 H new ATOM 381 N CYS A 28 5.600 -2.284 0.439 1.00 0.00 N ATOM 382 CA CYS A 28 5.846 -2.322 1.874 1.00 0.00 C ATOM 383 C CYS A 28 7.205 -1.734 2.252 1.00 0.00 C ATOM 384 O CYS A 28 7.353 -1.145 3.325 1.00 0.00 O ATOM 385 CB CYS A 28 5.665 -3.748 2.411 1.00 0.00 C ATOM 386 SG CYS A 28 4.943 -3.766 4.067 1.00 0.00 S ATOM 0 H CYS A 28 5.456 -3.205 0.025 1.00 0.00 H new ATOM 0 HA CYS A 28 5.104 -1.683 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.026 -4.312 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.631 -4.252 2.432 1.00 0.00 H new