USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 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 6 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.16) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.125 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0615 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0328 X(o=-0.033,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 52 N PRO A 4 -6.980 3.412 3.139 1.00 0.00 N ATOM 53 CA PRO A 4 -6.653 2.864 4.446 1.00 0.00 C ATOM 54 C PRO A 4 -5.524 1.826 4.400 1.00 0.00 C ATOM 55 O PRO A 4 -5.295 1.116 5.382 1.00 0.00 O ATOM 56 CB PRO A 4 -7.973 2.202 4.840 1.00 0.00 C ATOM 57 CG PRO A 4 -8.586 1.748 3.549 1.00 0.00 C ATOM 58 CD PRO A 4 -7.916 2.520 2.432 1.00 0.00 C ATOM 0 HA PRO A 4 -6.288 3.622 5.140 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.806 1.362 5.514 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.625 2.903 5.360 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.444 0.676 3.413 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.661 1.930 3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.394 1.856 1.743 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.640 3.084 1.844 1.00 0.00 H new ATOM 66 N VAL A 5 -4.819 1.731 3.265 1.00 0.00 N ATOM 67 CA VAL A 5 -3.727 0.769 3.135 1.00 0.00 C ATOM 68 C VAL A 5 -2.381 1.446 3.368 1.00 0.00 C ATOM 69 O VAL A 5 -1.850 2.122 2.488 1.00 0.00 O ATOM 70 CB VAL A 5 -3.720 0.064 1.757 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.574 -1.440 1.930 1.00 0.00 C ATOM 72 CG2 VAL A 5 -4.982 0.390 0.961 1.00 0.00 C ATOM 0 H VAL A 5 -4.985 2.302 2.436 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.892 0.008 3.898 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.864 0.437 1.195 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.571 -1.920 0.951 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.638 -1.658 2.444 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.408 -1.821 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.947 -0.120 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.859 0.057 1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.042 1.466 0.799 1.00 0.00 H new ATOM 82 N ASN A 6 -1.839 1.254 4.567 1.00 0.00 N ATOM 83 CA ASN A 6 -0.551 1.836 4.939 1.00 0.00 C ATOM 84 C ASN A 6 0.595 0.887 4.604 1.00 0.00 C ATOM 85 O ASN A 6 0.376 -0.303 4.365 1.00 0.00 O ATOM 86 CB ASN A 6 -0.514 2.189 6.431 1.00 0.00 C ATOM 87 CG ASN A 6 -0.931 1.034 7.326 1.00 0.00 C ATOM 88 OD1 ASN A 6 -0.108 0.199 7.700 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.213 0.980 7.672 1.00 0.00 N ATOM 0 H ASN A 6 -2.274 0.697 5.302 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.428 2.752 4.361 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.495 2.503 6.699 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.172 3.039 6.614 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.548 0.225 8.270 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.862 1.694 7.339 1.00 0.00 H new ATOM 96 N CYS A 7 1.817 1.419 4.596 1.00 0.00 N ATOM 97 CA CYS A 7 3.001 0.606 4.296 1.00 0.00 C ATOM 98 C CYS A 7 4.295 1.404 4.418 1.00 0.00 C ATOM 99 O CYS A 7 4.291 2.637 4.424 1.00 0.00 O ATOM 100 CB CYS A 7 2.924 0.014 2.880 1.00 0.00 C ATOM 101 SG CYS A 7 2.502 1.222 1.577 1.00 0.00 S ATOM 0 H CYS A 7 2.015 2.400 4.792 1.00 0.00 H new ATOM 0 HA CYS A 7 3.011 -0.196 5.034 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.884 -0.442 2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.181 -0.784 2.873 1.00 0.00 H new ATOM 106 N LYS A 8 5.405 0.670 4.483 1.00 0.00 N ATOM 107 CA LYS A 8 6.737 1.260 4.565 1.00 0.00 C ATOM 108 C LYS A 8 7.501 0.990 3.259 1.00 0.00 C ATOM 109 O LYS A 8 8.319 1.804 2.828 1.00 0.00 O ATOM 110 CB LYS A 8 7.506 0.695 5.767 1.00 0.00 C ATOM 111 CG LYS A 8 6.720 0.733 7.074 1.00 0.00 C ATOM 112 CD LYS A 8 5.819 -0.486 7.222 1.00 0.00 C ATOM 113 CE LYS A 8 5.301 -0.637 8.644 1.00 0.00 C ATOM 114 NZ LYS A 8 4.175 -1.612 8.728 1.00 0.00 N ATOM 0 H LYS A 8 5.404 -0.350 4.480 1.00 0.00 H new ATOM 0 HA LYS A 8 6.640 2.337 4.704 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.789 -0.336 5.554 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.430 1.259 5.893 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.413 0.778 7.915 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.116 1.639 7.110 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.977 -0.401 6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.371 -1.382 6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.113 -0.964 9.293 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.969 0.333 9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.852 -1.685 9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.389 -1.287 8.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.498 -2.544 8.400 1.00 0.00 H new ATOM 128 N THR A 9 7.199 -0.154 2.626 1.00 0.00 N ATOM 129 CA THR A 9 7.814 -0.546 1.353 1.00 0.00 C ATOM 130 C THR A 9 6.735 -0.992 0.353 1.00 0.00 C ATOM 131 O THR A 9 5.541 -0.961 0.664 1.00 0.00 O ATOM 132 CB THR A 9 8.845 -1.673 1.554 1.00 0.00 C ATOM 133 OG1 THR A 9 8.693 -2.293 2.821 1.00 0.00 O ATOM 134 CG2 THR A 9 10.279 -1.196 1.453 1.00 0.00 C ATOM 0 H THR A 9 6.524 -0.830 2.983 1.00 0.00 H new ATOM 0 HA THR A 9 8.335 0.324 0.952 1.00 0.00 H new ATOM 0 HB THR A 9 8.648 -2.379 0.748 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.359 -3.005 2.919 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.954 -2.038 1.604 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.451 -0.766 0.466 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.466 -0.440 2.216 1.00 0.00 H new ATOM 142 N ASP A 10 7.157 -1.395 -0.850 1.00 0.00 N ATOM 143 CA ASP A 10 6.225 -1.830 -1.900 1.00 0.00 C ATOM 144 C ASP A 10 5.363 -3.021 -1.461 1.00 0.00 C ATOM 145 O ASP A 10 4.135 -2.920 -1.405 1.00 0.00 O ATOM 146 CB ASP A 10 6.992 -2.197 -3.176 1.00 0.00 C ATOM 147 CG ASP A 10 7.284 -0.991 -4.048 1.00 0.00 C ATOM 148 OD1 ASP A 10 8.015 -0.089 -3.589 1.00 0.00 O ATOM 149 OD2 ASP A 10 6.784 -0.951 -5.192 1.00 0.00 O ATOM 0 H ASP A 10 8.139 -1.430 -1.123 1.00 0.00 H new ATOM 0 HA ASP A 10 5.557 -0.991 -2.096 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.931 -2.681 -2.905 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.413 -2.922 -3.748 1.00 0.00 H new ATOM 154 N ARG A 11 6.012 -4.150 -1.163 1.00 0.00 N ATOM 155 CA ARG A 11 5.306 -5.370 -0.742 1.00 0.00 C ATOM 156 C ARG A 11 4.662 -5.238 0.642 1.00 0.00 C ATOM 157 O ARG A 11 3.998 -6.167 1.110 1.00 0.00 O ATOM 158 CB ARG A 11 6.262 -6.566 -0.746 1.00 0.00 C ATOM 159 CG ARG A 11 7.474 -6.405 0.163 1.00 0.00 C ATOM 160 CD ARG A 11 7.200 -6.942 1.562 1.00 0.00 C ATOM 161 NE ARG A 11 8.212 -7.909 1.993 1.00 0.00 N ATOM 162 CZ ARG A 11 8.322 -8.371 3.241 1.00 0.00 C ATOM 163 NH1 ARG A 11 7.482 -7.960 4.190 1.00 0.00 N ATOM 164 NH2 ARG A 11 9.274 -9.249 3.541 1.00 0.00 N ATOM 0 H ARG A 11 7.026 -4.248 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 11 4.504 -5.528 -1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.712 -7.457 -0.443 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.608 -6.736 -1.766 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.326 -6.930 -0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.747 -5.351 0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.169 -6.112 2.268 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.218 -7.414 1.582 1.00 0.00 H new ATOM 0 HE ARG A 11 8.874 -8.251 1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.748 -7.288 3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.573 -8.318 5.141 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.919 -9.569 2.818 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.359 -9.603 4.494 1.00 0.00 H new ATOM 178 N ASP A 12 4.835 -4.091 1.291 1.00 0.00 N ATOM 179 CA ASP A 12 4.251 -3.869 2.611 1.00 0.00 C ATOM 180 C ASP A 12 2.760 -3.625 2.480 1.00 0.00 C ATOM 181 O ASP A 12 1.975 -4.001 3.351 1.00 0.00 O ATOM 182 CB ASP A 12 4.919 -2.686 3.313 1.00 0.00 C ATOM 183 CG ASP A 12 5.878 -3.104 4.413 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.809 -4.264 4.873 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.704 -2.262 4.818 1.00 0.00 O ATOM 0 H ASP A 12 5.372 -3.304 0.927 1.00 0.00 H new ATOM 0 HA ASP A 12 4.418 -4.760 3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.459 -2.093 2.575 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.149 -2.042 3.737 1.00 0.00 H new ATOM 190 N CYS A 13 2.375 -3.020 1.361 1.00 0.00 N ATOM 191 CA CYS A 13 0.980 -2.754 1.081 1.00 0.00 C ATOM 192 C CYS A 13 0.341 -3.951 0.369 1.00 0.00 C ATOM 193 O CYS A 13 -0.666 -3.801 -0.323 1.00 0.00 O ATOM 194 CB CYS A 13 0.853 -1.495 0.225 1.00 0.00 C ATOM 195 SG CYS A 13 -0.442 -0.349 0.782 1.00 0.00 S ATOM 0 H CYS A 13 3.018 -2.706 0.634 1.00 0.00 H new ATOM 0 HA CYS A 13 0.455 -2.595 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.809 -0.972 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.646 -1.788 -0.805 1.00 0.00 H new ATOM 200 N VAL A 14 0.930 -5.147 0.548 1.00 0.00 N ATOM 201 CA VAL A 14 0.412 -6.366 -0.070 1.00 0.00 C ATOM 202 C VAL A 14 -1.084 -6.541 0.213 1.00 0.00 C ATOM 203 O VAL A 14 -1.806 -7.133 -0.592 1.00 0.00 O ATOM 204 CB VAL A 14 1.191 -7.615 0.404 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.675 -8.112 1.749 1.00 0.00 C ATOM 206 CG2 VAL A 14 1.128 -8.711 -0.650 1.00 0.00 C ATOM 0 H VAL A 14 1.765 -5.288 1.117 1.00 0.00 H new ATOM 0 HA VAL A 14 0.551 -6.263 -1.146 1.00 0.00 H new ATOM 0 HB VAL A 14 2.235 -7.333 0.542 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.243 -8.991 2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.791 -7.327 2.496 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.379 -8.374 1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.681 -9.583 -0.301 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.088 -8.987 -0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.570 -8.349 -1.578 1.00 0.00 H new ATOM 216 N MET A 15 -1.550 -5.999 1.347 1.00 0.00 N ATOM 217 CA MET A 15 -2.967 -6.070 1.709 1.00 0.00 C ATOM 218 C MET A 15 -3.833 -5.493 0.584 1.00 0.00 C ATOM 219 O MET A 15 -4.996 -5.868 0.430 1.00 0.00 O ATOM 220 CB MET A 15 -3.227 -5.310 3.015 1.00 0.00 C ATOM 221 CG MET A 15 -2.938 -6.129 4.265 1.00 0.00 C ATOM 222 SD MET A 15 -4.325 -7.175 4.746 1.00 0.00 S ATOM 223 CE MET A 15 -5.212 -6.076 5.849 1.00 0.00 C ATOM 0 H MET A 15 -0.966 -5.509 2.025 1.00 0.00 H new ATOM 0 HA MET A 15 -3.232 -7.117 1.856 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.612 -4.410 3.030 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.267 -4.986 3.036 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.061 -6.752 4.091 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.693 -5.456 5.087 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.099 -6.581 6.230 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.567 -5.798 6.682 1.00 0.00 H new ATOM 0 HE3 MET A 15 -5.511 -5.179 5.306 1.00 0.00 H new ATOM 233 N CYS A 16 -3.246 -4.587 -0.207 1.00 0.00 N ATOM 234 CA CYS A 16 -3.943 -3.967 -1.326 1.00 0.00 C ATOM 235 C CYS A 16 -3.873 -4.861 -2.568 1.00 0.00 C ATOM 236 O CYS A 16 -4.881 -5.064 -3.248 1.00 0.00 O ATOM 237 CB CYS A 16 -3.334 -2.592 -1.632 1.00 0.00 C ATOM 238 SG CYS A 16 -4.464 -1.447 -2.492 1.00 0.00 S ATOM 0 H CYS A 16 -2.284 -4.270 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.990 -3.838 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.013 -2.133 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.441 -2.730 -2.242 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.858 -0.316 -2.702 1.00 0.00 H new ATOM 243 N GLY A 17 -2.684 -5.399 -2.859 1.00 0.00 N ATOM 244 CA GLY A 17 -2.529 -6.269 -4.020 1.00 0.00 C ATOM 245 C GLY A 17 -1.160 -6.928 -4.104 1.00 0.00 C ATOM 246 O GLY A 17 -0.371 -6.872 -3.159 1.00 0.00 O ATOM 0 H GLY A 17 -1.833 -5.249 -2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.295 -7.043 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.700 -5.687 -4.926 1.00 0.00 H new ATOM 250 N LEU A 18 -0.883 -7.550 -5.251 1.00 0.00 N ATOM 251 CA LEU A 18 0.389 -8.222 -5.493 1.00 0.00 C ATOM 252 C LEU A 18 1.393 -7.268 -6.135 1.00 0.00 C ATOM 253 O LEU A 18 1.551 -7.239 -7.358 1.00 0.00 O ATOM 254 CB LEU A 18 0.188 -9.457 -6.373 1.00 0.00 C ATOM 255 CG LEU A 18 -0.481 -10.646 -5.677 1.00 0.00 C ATOM 256 CD1 LEU A 18 -1.462 -11.331 -6.616 1.00 0.00 C ATOM 257 CD2 LEU A 18 0.569 -11.631 -5.181 1.00 0.00 C ATOM 0 H LEU A 18 -1.534 -7.601 -6.035 1.00 0.00 H new ATOM 0 HA LEU A 18 0.789 -8.544 -4.532 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.414 -9.175 -7.237 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.159 -9.776 -6.752 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.037 -10.276 -4.816 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.928 -12.173 -6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.231 -10.621 -6.920 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.931 -11.690 -7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.077 -12.470 -4.689 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.152 -11.997 -6.026 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.230 -11.132 -4.473 1.00 0.00 H new ATOM 269 N GLY A 19 2.050 -6.485 -5.296 1.00 0.00 N ATOM 270 CA GLY A 19 3.031 -5.517 -5.771 1.00 0.00 C ATOM 271 C GLY A 19 2.454 -4.118 -5.804 1.00 0.00 C ATOM 272 O GLY A 19 1.973 -3.663 -6.844 1.00 0.00 O ATOM 0 H GLY A 19 1.924 -6.499 -4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.907 -5.536 -5.122 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.367 -5.797 -6.769 1.00 0.00 H new ATOM 276 N ILE A 20 2.461 -3.452 -4.651 1.00 0.00 N ATOM 277 CA ILE A 20 1.895 -2.116 -4.531 1.00 0.00 C ATOM 278 C ILE A 20 2.959 -1.051 -4.304 1.00 0.00 C ATOM 279 O ILE A 20 3.974 -1.298 -3.655 1.00 0.00 O ATOM 280 CB ILE A 20 0.891 -2.058 -3.357 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.272 -3.434 -3.106 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.187 -1.017 -3.618 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.295 -4.081 -4.352 1.00 0.00 C ATOM 0 H ILE A 20 2.855 -3.820 -3.785 1.00 0.00 H new ATOM 0 HA ILE A 20 1.394 -1.909 -5.476 1.00 0.00 H new ATOM 0 HB ILE A 20 1.434 -1.762 -2.459 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.029 -4.091 -2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.521 -3.336 -2.365 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.882 -0.994 -2.778 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.275 -0.036 -3.734 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.727 -1.273 -4.529 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.717 -5.053 -4.097 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.076 -3.445 -4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.499 -4.211 -5.088 1.00 0.00 H new ATOM 295 N SER A 21 2.694 0.147 -4.815 1.00 0.00 N ATOM 296 CA SER A 21 3.599 1.273 -4.639 1.00 0.00 C ATOM 297 C SER A 21 3.239 1.990 -3.342 1.00 0.00 C ATOM 298 O SER A 21 2.062 2.233 -3.070 1.00 0.00 O ATOM 299 CB SER A 21 3.516 2.236 -5.832 1.00 0.00 C ATOM 300 OG SER A 21 2.294 2.086 -6.540 1.00 0.00 O ATOM 0 H SER A 21 1.856 0.362 -5.356 1.00 0.00 H new ATOM 0 HA SER A 21 4.625 0.909 -4.586 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.609 3.263 -5.479 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.353 2.054 -6.506 1.00 0.00 H new ATOM 0 HG SER A 21 2.272 2.714 -7.292 1.00 0.00 H new ATOM 306 N CYS A 22 4.243 2.299 -2.527 1.00 0.00 N ATOM 307 CA CYS A 22 4.001 2.960 -1.248 1.00 0.00 C ATOM 308 C CYS A 22 4.346 4.448 -1.297 1.00 0.00 C ATOM 309 O CYS A 22 5.456 4.831 -1.672 1.00 0.00 O ATOM 310 CB CYS A 22 4.800 2.272 -0.133 1.00 0.00 C ATOM 311 SG CYS A 22 4.095 2.483 1.536 1.00 0.00 S ATOM 0 H CYS A 22 5.224 2.105 -2.726 1.00 0.00 H new ATOM 0 HA CYS A 22 2.935 2.875 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.867 1.207 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.817 2.663 -0.137 1.00 0.00 H new ATOM 316 N LYS A 23 3.387 5.277 -0.882 1.00 0.00 N ATOM 317 CA LYS A 23 3.567 6.722 -0.829 1.00 0.00 C ATOM 318 C LYS A 23 4.004 7.116 0.581 1.00 0.00 C ATOM 319 O LYS A 23 4.562 6.290 1.295 1.00 0.00 O ATOM 320 CB LYS A 23 2.266 7.436 -1.227 1.00 0.00 C ATOM 321 CG LYS A 23 1.173 7.371 -0.168 1.00 0.00 C ATOM 322 CD LYS A 23 -0.192 7.678 -0.760 1.00 0.00 C ATOM 323 CE LYS A 23 -1.132 8.288 0.270 1.00 0.00 C ATOM 324 NZ LYS A 23 -2.088 9.247 -0.350 1.00 0.00 N ATOM 0 H LYS A 23 2.467 4.963 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 23 4.339 7.025 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.488 8.481 -1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.890 6.995 -2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.161 6.379 0.284 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.394 8.081 0.629 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.078 8.364 -1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.631 6.762 -1.155 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.687 7.494 0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.549 8.800 1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.711 9.640 0.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.560 10.018 -0.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.662 8.753 -1.062 1.00 0.00 H new ATOM 338 N ASN A 24 3.748 8.370 0.961 1.00 0.00 N ATOM 339 CA ASN A 24 4.107 8.901 2.281 1.00 0.00 C ATOM 340 C ASN A 24 3.522 8.059 3.426 1.00 0.00 C ATOM 341 O ASN A 24 2.677 8.523 4.194 1.00 0.00 O ATOM 342 CB ASN A 24 3.640 10.359 2.410 1.00 0.00 C ATOM 343 CG ASN A 24 4.627 11.220 3.180 1.00 0.00 C ATOM 344 OD1 ASN A 24 5.200 12.163 2.635 1.00 0.00 O ATOM 345 ND2 ASN A 24 4.834 10.900 4.455 1.00 0.00 N ATOM 0 H ASN A 24 3.283 9.050 0.359 1.00 0.00 H new ATOM 0 HA ASN A 24 5.193 8.855 2.364 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.495 10.780 1.415 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.672 10.384 2.911 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.488 11.444 5.018 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.339 10.110 4.870 1.00 0.00 H new ATOM 352 N GLY A 25 3.982 6.820 3.513 1.00 0.00 N ATOM 353 CA GLY A 25 3.524 5.896 4.535 1.00 0.00 C ATOM 354 C GLY A 25 2.186 5.254 4.198 1.00 0.00 C ATOM 355 O GLY A 25 1.521 4.713 5.083 1.00 0.00 O ATOM 0 H GLY A 25 4.680 6.430 2.880 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.272 5.115 4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.438 6.425 5.484 1.00 0.00 H new ATOM 359 N TYR A 26 1.780 5.309 2.923 1.00 0.00 N ATOM 360 CA TYR A 26 0.498 4.723 2.519 1.00 0.00 C ATOM 361 C TYR A 26 0.558 4.087 1.131 1.00 0.00 C ATOM 362 O TYR A 26 1.613 4.036 0.505 1.00 0.00 O ATOM 363 CB TYR A 26 -0.607 5.783 2.570 1.00 0.00 C ATOM 364 CG TYR A 26 -0.970 6.197 3.978 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.481 5.273 4.879 1.00 0.00 C ATOM 366 CD2 TYR A 26 -0.791 7.505 4.407 1.00 0.00 C ATOM 367 CE1 TYR A 26 -1.806 5.640 6.168 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.116 7.882 5.696 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.622 6.946 6.575 1.00 0.00 C ATOM 370 OH TYR A 26 -1.943 7.317 7.861 1.00 0.00 O ATOM 0 H TYR A 26 2.309 5.744 2.168 1.00 0.00 H new ATOM 0 HA TYR A 26 0.271 3.926 3.227 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.285 6.662 2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.496 5.396 2.071 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.626 4.250 4.565 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.392 8.239 3.723 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.203 4.908 6.856 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.975 8.904 6.014 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.752 8.270 7.984 1.00 0.00 H new ATOM 380 N CYS A 27 -0.590 3.590 0.670 1.00 0.00 N ATOM 381 CA CYS A 27 -0.689 2.938 -0.632 1.00 0.00 C ATOM 382 C CYS A 27 -0.905 3.950 -1.755 1.00 0.00 C ATOM 383 O CYS A 27 -1.689 4.890 -1.619 1.00 0.00 O ATOM 384 CB CYS A 27 -1.842 1.930 -0.628 1.00 0.00 C ATOM 385 SG CYS A 27 -1.335 0.214 -0.948 1.00 0.00 S ATOM 0 H CYS A 27 -1.470 3.628 1.185 1.00 0.00 H new ATOM 0 HA CYS A 27 0.254 2.423 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.345 1.974 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.572 2.227 -1.381 1.00 0.00 H new ATOM 390 N GLN A 28 -0.214 3.731 -2.869 1.00 0.00 N ATOM 391 CA GLN A 28 -0.329 4.598 -4.039 1.00 0.00 C ATOM 392 C GLN A 28 -1.427 4.090 -4.978 1.00 0.00 C ATOM 393 O GLN A 28 -2.183 4.880 -5.546 1.00 0.00 O ATOM 394 CB GLN A 28 1.004 4.655 -4.788 1.00 0.00 C ATOM 395 CG GLN A 28 1.849 5.872 -4.452 1.00 0.00 C ATOM 396 CD GLN A 28 2.951 6.109 -5.469 1.00 0.00 C ATOM 397 OE1 GLN A 28 2.697 6.588 -6.574 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.185 5.776 -5.102 1.00 0.00 N ATOM 0 H GLN A 28 0.437 2.954 -2.987 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.592 5.600 -3.699 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.575 3.755 -4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.807 4.646 -5.860 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.209 6.753 -4.402 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.291 5.743 -3.464 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.353 5.382 -4.176 1.00 0.00 H new ATOM 0 HE22 GLN A 28 4.964 5.915 -5.746 1.00 0.00 H new ATOM 407 N GLY A 29 -1.496 2.766 -5.138 1.00 0.00 N ATOM 408 CA GLY A 29 -2.486 2.157 -6.010 1.00 0.00 C ATOM 409 C GLY A 29 -2.096 0.738 -6.393 1.00 0.00 C ATOM 410 O GLY A 29 -1.166 0.537 -7.175 1.00 0.00 O ATOM 0 H GLY A 29 -0.877 2.102 -4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.455 2.147 -5.510 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.598 2.760 -6.911 1.00 0.00 H new