USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -51:sc= 0.0734 USER MOD Single : A 14 THR OG1 : rot 130:sc= 0.0493 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 28:sc= 0.431 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 168:sc= 0.697 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -126:sc= 0.0508 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -1.769 7.055 4.057 1.00 0.00 N ATOM 21 CA GLY A 3 -2.312 5.680 4.278 1.00 0.00 C ATOM 22 C GLY A 3 -1.152 4.686 4.379 1.00 0.00 C ATOM 23 O GLY A 3 -0.350 4.566 3.471 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.908 5.655 5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.973 5.402 3.457 1.00 0.00 H new ATOM 27 N GLY A 4 -1.053 3.973 5.475 1.00 0.00 N ATOM 28 CA GLY A 4 0.061 2.988 5.630 1.00 0.00 C ATOM 29 C GLY A 4 -0.393 1.806 6.496 1.00 0.00 C ATOM 30 O GLY A 4 -1.348 1.902 7.244 1.00 0.00 O ATOM 0 H GLY A 4 -1.694 4.031 6.266 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.378 2.630 4.651 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.924 3.473 6.087 1.00 0.00 H new ATOM 34 N LEU A 5 0.299 0.691 6.396 1.00 0.00 N ATOM 35 CA LEU A 5 -0.055 -0.524 7.203 1.00 0.00 C ATOM 36 C LEU A 5 -1.521 -0.932 6.976 1.00 0.00 C ATOM 37 O LEU A 5 -2.408 -0.551 7.719 1.00 0.00 O ATOM 38 CB LEU A 5 0.185 -0.131 8.669 1.00 0.00 C ATOM 39 CG LEU A 5 1.416 -0.868 9.217 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.228 -2.381 9.070 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.665 -0.430 8.444 1.00 0.00 C ATOM 0 H LEU A 5 1.104 0.571 5.781 1.00 0.00 H new ATOM 0 HA LEU A 5 0.548 -1.385 6.914 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.332 0.946 8.746 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.692 -0.376 9.268 1.00 0.00 H new ATOM 0 HG LEU A 5 1.537 -0.623 10.272 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.105 -2.896 9.461 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.345 -2.694 9.627 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.100 -2.631 8.017 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.537 -0.954 8.835 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.541 -0.668 7.388 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.806 0.645 8.559 1.00 0.00 H new ATOM 53 N MET A 6 -1.770 -1.707 5.945 1.00 0.00 N ATOM 54 CA MET A 6 -3.163 -2.165 5.632 1.00 0.00 C ATOM 55 C MET A 6 -4.091 -0.963 5.409 1.00 0.00 C ATOM 56 O MET A 6 -5.251 -0.982 5.782 1.00 0.00 O ATOM 57 CB MET A 6 -3.610 -2.993 6.844 1.00 0.00 C ATOM 58 CG MET A 6 -3.435 -4.483 6.535 1.00 0.00 C ATOM 59 SD MET A 6 -2.994 -5.368 8.052 1.00 0.00 S ATOM 60 CE MET A 6 -4.674 -5.828 8.548 1.00 0.00 C ATOM 0 H MET A 6 -1.057 -2.046 5.299 1.00 0.00 H new ATOM 0 HA MET A 6 -3.199 -2.754 4.716 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.023 -2.721 7.721 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.652 -2.779 7.080 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.357 -4.890 6.119 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.658 -4.620 5.783 1.00 0.00 H new ATOM 0 HE1 MET A 6 -4.637 -6.393 9.479 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.270 -4.927 8.694 1.00 0.00 H new ATOM 0 HE3 MET A 6 -5.128 -6.441 7.770 1.00 0.00 H new ATOM 70 N ALA A 7 -3.592 0.077 4.789 1.00 0.00 N ATOM 71 CA ALA A 7 -4.443 1.277 4.525 1.00 0.00 C ATOM 72 C ALA A 7 -5.214 1.084 3.216 1.00 0.00 C ATOM 73 O ALA A 7 -4.634 0.808 2.185 1.00 0.00 O ATOM 74 CB ALA A 7 -3.467 2.450 4.410 1.00 0.00 C ATOM 0 H ALA A 7 -2.631 0.147 4.454 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.178 1.447 5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.022 3.368 4.216 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.911 2.553 5.342 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.772 2.266 3.591 1.00 0.00 H new ATOM 80 N GLY A 8 -6.518 1.218 3.254 1.00 0.00 N ATOM 81 CA GLY A 8 -7.341 1.034 2.019 1.00 0.00 C ATOM 82 C GLY A 8 -6.828 1.947 0.902 1.00 0.00 C ATOM 83 O GLY A 8 -7.003 3.150 0.943 1.00 0.00 O ATOM 0 H GLY A 8 -7.050 1.448 4.093 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.299 -0.006 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.386 1.260 2.232 1.00 0.00 H new ATOM 87 N CYS A 9 -6.195 1.379 -0.097 1.00 0.00 N ATOM 88 CA CYS A 9 -5.667 2.211 -1.221 1.00 0.00 C ATOM 89 C CYS A 9 -6.482 1.971 -2.499 1.00 0.00 C ATOM 90 O CYS A 9 -6.799 2.901 -3.215 1.00 0.00 O ATOM 91 CB CYS A 9 -4.204 1.783 -1.403 1.00 0.00 C ATOM 92 SG CYS A 9 -4.100 0.008 -1.749 1.00 0.00 S ATOM 0 H CYS A 9 -6.022 0.377 -0.181 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.741 3.277 -1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.753 2.346 -2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.636 2.018 -0.503 1.00 0.00 H new ATOM 97 N ASP A 10 -6.832 0.736 -2.775 1.00 0.00 N ATOM 98 CA ASP A 10 -7.641 0.413 -3.997 1.00 0.00 C ATOM 99 C ASP A 10 -7.079 1.120 -5.244 1.00 0.00 C ATOM 100 O ASP A 10 -7.621 2.108 -5.707 1.00 0.00 O ATOM 101 CB ASP A 10 -9.053 0.914 -3.676 1.00 0.00 C ATOM 102 CG ASP A 10 -10.045 0.354 -4.699 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.495 -0.765 -4.510 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.339 1.053 -5.654 1.00 0.00 O ATOM 0 H ASP A 10 -6.589 -0.071 -2.200 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.622 -0.653 -4.225 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.339 0.605 -2.671 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.075 2.004 -3.693 1.00 0.00 H new ATOM 109 N GLY A 11 -5.999 0.618 -5.790 1.00 0.00 N ATOM 110 CA GLY A 11 -5.406 1.249 -7.005 1.00 0.00 C ATOM 111 C GLY A 11 -3.881 1.255 -6.892 1.00 0.00 C ATOM 112 O GLY A 11 -3.324 1.756 -5.932 1.00 0.00 O ATOM 0 H GLY A 11 -5.503 -0.203 -5.444 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.712 0.702 -7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.776 2.268 -7.114 1.00 0.00 H new ATOM 116 N LYS A 12 -3.202 0.708 -7.873 1.00 0.00 N ATOM 117 CA LYS A 12 -1.703 0.687 -7.835 1.00 0.00 C ATOM 118 C LYS A 12 -1.136 2.118 -7.899 1.00 0.00 C ATOM 119 O LYS A 12 0.033 2.339 -7.641 1.00 0.00 O ATOM 120 CB LYS A 12 -1.273 -0.124 -9.067 1.00 0.00 C ATOM 121 CG LYS A 12 -1.582 0.658 -10.351 1.00 0.00 C ATOM 122 CD LYS A 12 -2.381 -0.225 -11.313 1.00 0.00 C ATOM 123 CE LYS A 12 -3.222 0.658 -12.244 1.00 0.00 C ATOM 124 NZ LYS A 12 -4.530 0.829 -11.549 1.00 0.00 N ATOM 0 H LYS A 12 -3.620 0.276 -8.697 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.329 0.246 -6.911 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.206 -0.342 -9.013 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.794 -1.081 -9.081 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.149 1.558 -10.113 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.654 0.981 -10.824 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.704 -0.847 -11.899 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.028 -0.899 -10.752 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.739 1.620 -12.416 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.353 0.189 -13.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.156 1.423 -12.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.971 -0.102 -11.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.376 1.285 -10.627 1.00 0.00 H new ATOM 138 N SER A 13 -1.957 3.091 -8.232 1.00 0.00 N ATOM 139 CA SER A 13 -1.469 4.502 -8.305 1.00 0.00 C ATOM 140 C SER A 13 -2.127 5.351 -7.202 1.00 0.00 C ATOM 141 O SER A 13 -2.360 6.534 -7.375 1.00 0.00 O ATOM 142 CB SER A 13 -1.894 4.993 -9.690 1.00 0.00 C ATOM 143 OG SER A 13 -1.148 6.156 -10.024 1.00 0.00 O ATOM 0 H SER A 13 -2.944 2.964 -8.456 1.00 0.00 H new ATOM 0 HA SER A 13 -0.391 4.577 -8.159 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.726 4.213 -10.433 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.961 5.216 -9.698 1.00 0.00 H new ATOM 0 HG SER A 13 -1.202 6.801 -9.289 1.00 0.00 H new ATOM 149 N THR A 14 -2.423 4.753 -6.071 1.00 0.00 N ATOM 150 CA THR A 14 -3.066 5.520 -4.953 1.00 0.00 C ATOM 151 C THR A 14 -2.057 6.475 -4.294 1.00 0.00 C ATOM 152 O THR A 14 -0.970 6.693 -4.800 1.00 0.00 O ATOM 153 CB THR A 14 -3.530 4.451 -3.951 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.325 5.065 -2.944 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.314 3.773 -3.309 1.00 0.00 C ATOM 0 H THR A 14 -2.248 3.768 -5.873 1.00 0.00 H new ATOM 0 HA THR A 14 -3.892 6.138 -5.307 1.00 0.00 H new ATOM 0 HB THR A 14 -4.120 3.698 -4.473 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.163 4.568 -2.841 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.651 3.017 -2.600 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.710 3.301 -4.083 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.715 4.519 -2.786 1.00 0.00 H new ATOM 163 N PHE A 15 -2.415 7.044 -3.166 1.00 0.00 N ATOM 164 CA PHE A 15 -1.492 7.985 -2.464 1.00 0.00 C ATOM 165 C PHE A 15 -1.301 7.557 -1.000 1.00 0.00 C ATOM 166 O PHE A 15 -2.057 7.942 -0.125 1.00 0.00 O ATOM 167 CB PHE A 15 -2.182 9.352 -2.545 1.00 0.00 C ATOM 168 CG PHE A 15 -1.145 10.426 -2.774 1.00 0.00 C ATOM 169 CD1 PHE A 15 -0.512 10.533 -4.019 1.00 0.00 C ATOM 170 CD2 PHE A 15 -0.812 11.312 -1.742 1.00 0.00 C ATOM 171 CE1 PHE A 15 0.451 11.525 -4.232 1.00 0.00 C ATOM 172 CE2 PHE A 15 0.151 12.305 -1.956 1.00 0.00 C ATOM 173 CZ PHE A 15 0.783 12.411 -3.201 1.00 0.00 C ATOM 0 H PHE A 15 -3.311 6.894 -2.702 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.500 8.003 -2.915 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.911 9.356 -3.356 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.729 9.550 -1.623 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.768 9.849 -4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.298 11.229 -0.781 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.938 11.607 -5.192 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.407 12.990 -1.161 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.527 13.177 -3.366 1.00 0.00 H new ATOM 183 N CYS A 16 -0.289 6.769 -0.732 1.00 0.00 N ATOM 184 CA CYS A 16 -0.034 6.319 0.675 1.00 0.00 C ATOM 185 C CYS A 16 0.732 7.409 1.440 1.00 0.00 C ATOM 186 O CYS A 16 0.923 8.504 0.944 1.00 0.00 O ATOM 187 CB CYS A 16 0.805 5.044 0.544 1.00 0.00 C ATOM 188 SG CYS A 16 -0.179 3.756 -0.266 1.00 0.00 S ATOM 0 H CYS A 16 0.372 6.417 -1.425 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.955 6.133 1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.706 5.246 -0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.128 4.705 1.528 1.00 0.00 H new ATOM 193 N CYS A 17 1.165 7.127 2.647 1.00 0.00 N ATOM 194 CA CYS A 17 1.907 8.163 3.434 1.00 0.00 C ATOM 195 C CYS A 17 3.379 8.227 2.998 1.00 0.00 C ATOM 196 O CYS A 17 3.783 9.139 2.301 1.00 0.00 O ATOM 197 CB CYS A 17 1.774 7.731 4.901 1.00 0.00 C ATOM 198 SG CYS A 17 1.842 9.194 5.966 1.00 0.00 S ATOM 0 H CYS A 17 1.038 6.231 3.118 1.00 0.00 H new ATOM 0 HA CYS A 17 1.503 9.163 3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.834 7.201 5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.575 7.040 5.162 1.00 0.00 H new ATOM 0 HG CYS A 17 1.727 8.831 7.209 1.00 0.00 H new ATOM 203 N SER A 18 4.180 7.271 3.399 1.00 0.00 N ATOM 204 CA SER A 18 5.625 7.274 3.008 1.00 0.00 C ATOM 205 C SER A 18 6.233 5.882 3.222 1.00 0.00 C ATOM 206 O SER A 18 6.162 5.324 4.301 1.00 0.00 O ATOM 207 CB SER A 18 6.295 8.300 3.925 1.00 0.00 C ATOM 208 OG SER A 18 6.029 7.972 5.284 1.00 0.00 O ATOM 0 H SER A 18 3.894 6.485 3.983 1.00 0.00 H new ATOM 0 HA SER A 18 5.763 7.525 1.956 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.370 8.314 3.748 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.922 9.300 3.702 1.00 0.00 H new ATOM 0 HG SER A 18 5.893 7.005 5.367 1.00 0.00 H new ATOM 214 N GLY A 19 6.825 5.318 2.198 1.00 0.00 N ATOM 215 CA GLY A 19 7.435 3.962 2.332 1.00 0.00 C ATOM 216 C GLY A 19 6.333 2.896 2.376 1.00 0.00 C ATOM 217 O GLY A 19 6.505 1.847 2.968 1.00 0.00 O ATOM 0 H GLY A 19 6.911 5.741 1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.105 3.771 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.037 3.913 3.239 1.00 0.00 H new ATOM 221 N TYR A 20 5.202 3.153 1.758 1.00 0.00 N ATOM 222 CA TYR A 20 4.094 2.151 1.768 1.00 0.00 C ATOM 223 C TYR A 20 3.640 1.850 0.334 1.00 0.00 C ATOM 224 O TYR A 20 3.307 2.744 -0.422 1.00 0.00 O ATOM 225 CB TYR A 20 2.956 2.807 2.562 1.00 0.00 C ATOM 226 CG TYR A 20 3.331 2.913 4.026 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.814 1.793 4.714 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.185 4.133 4.694 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.152 1.895 6.068 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.525 4.236 6.047 1.00 0.00 C ATOM 231 CZ TYR A 20 4.009 3.117 6.735 1.00 0.00 C ATOM 232 OH TYR A 20 4.340 3.216 8.071 1.00 0.00 O ATOM 0 H TYR A 20 5.002 4.014 1.248 1.00 0.00 H new ATOM 0 HA TYR A 20 4.404 1.205 2.213 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.747 3.798 2.160 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.043 2.221 2.455 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.926 0.850 4.199 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.809 4.996 4.165 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.523 1.031 6.598 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.414 5.179 6.561 1.00 0.00 H new ATOM 0 HH TYR A 20 4.183 4.133 8.380 1.00 0.00 H new ATOM 242 N ASN A 21 3.625 0.593 -0.043 1.00 0.00 N ATOM 243 CA ASN A 21 3.190 0.220 -1.422 1.00 0.00 C ATOM 244 C ASN A 21 1.786 -0.401 -1.385 1.00 0.00 C ATOM 245 O ASN A 21 1.507 -1.274 -0.584 1.00 0.00 O ATOM 246 CB ASN A 21 4.219 -0.808 -1.901 1.00 0.00 C ATOM 247 CG ASN A 21 3.806 -1.353 -3.271 1.00 0.00 C ATOM 248 OD1 ASN A 21 4.028 -0.717 -4.283 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.207 -2.512 -3.347 1.00 0.00 N ATOM 0 H ASN A 21 3.897 -0.192 0.549 1.00 0.00 H new ATOM 0 HA ASN A 21 3.139 1.083 -2.085 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.205 -0.347 -1.964 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.294 -1.624 -1.182 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.926 -2.882 -4.255 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.020 -3.046 -2.498 1.00 0.00 H new ATOM 256 N CYS A 22 0.906 0.044 -2.250 1.00 0.00 N ATOM 257 CA CYS A 22 -0.481 -0.516 -2.273 1.00 0.00 C ATOM 258 C CYS A 22 -0.524 -1.786 -3.131 1.00 0.00 C ATOM 259 O CYS A 22 -0.058 -1.802 -4.257 1.00 0.00 O ATOM 260 CB CYS A 22 -1.350 0.584 -2.892 1.00 0.00 C ATOM 261 SG CYS A 22 -2.946 -0.107 -3.403 1.00 0.00 S ATOM 0 H CYS A 22 1.089 0.771 -2.941 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.829 -0.793 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.505 1.386 -2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.841 1.022 -3.751 1.00 0.00 H new ATOM 266 N SER A 23 -1.087 -2.846 -2.608 1.00 0.00 N ATOM 267 CA SER A 23 -1.174 -4.119 -3.388 1.00 0.00 C ATOM 268 C SER A 23 -2.506 -4.178 -4.148 1.00 0.00 C ATOM 269 O SER A 23 -3.540 -3.846 -3.601 1.00 0.00 O ATOM 270 CB SER A 23 -1.101 -5.235 -2.344 1.00 0.00 C ATOM 271 OG SER A 23 -0.262 -6.277 -2.827 1.00 0.00 O ATOM 0 H SER A 23 -1.491 -2.885 -1.672 1.00 0.00 H new ATOM 0 HA SER A 23 -0.378 -4.206 -4.128 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.711 -4.844 -1.404 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.099 -5.622 -2.138 1.00 0.00 H new ATOM 0 HG SER A 23 -0.060 -6.899 -2.097 1.00 0.00 H new ATOM 277 N PRO A 24 -2.439 -4.599 -5.390 1.00 0.00 N ATOM 278 CA PRO A 24 -3.666 -4.699 -6.226 1.00 0.00 C ATOM 279 C PRO A 24 -4.531 -5.893 -5.789 1.00 0.00 C ATOM 280 O PRO A 24 -5.737 -5.879 -5.941 1.00 0.00 O ATOM 281 CB PRO A 24 -3.122 -4.903 -7.638 1.00 0.00 C ATOM 282 CG PRO A 24 -1.765 -5.504 -7.451 1.00 0.00 C ATOM 283 CD PRO A 24 -1.237 -5.012 -6.127 1.00 0.00 C ATOM 0 HA PRO A 24 -4.309 -3.823 -6.144 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.768 -5.562 -8.218 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.063 -3.958 -8.178 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.822 -6.592 -7.462 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.100 -5.211 -8.263 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.696 -5.796 -5.598 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.545 -4.180 -6.259 1.00 0.00 H new ATOM 291 N THR A 25 -3.923 -6.920 -5.245 1.00 0.00 N ATOM 292 CA THR A 25 -4.709 -8.113 -4.794 1.00 0.00 C ATOM 293 C THR A 25 -5.214 -7.904 -3.361 1.00 0.00 C ATOM 294 O THR A 25 -6.293 -8.340 -3.006 1.00 0.00 O ATOM 295 CB THR A 25 -3.727 -9.292 -4.859 1.00 0.00 C ATOM 296 OG1 THR A 25 -3.025 -9.263 -6.096 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.494 -10.611 -4.737 1.00 0.00 C ATOM 0 H THR A 25 -2.916 -6.984 -5.094 1.00 0.00 H new ATOM 0 HA THR A 25 -5.587 -8.286 -5.416 1.00 0.00 H new ATOM 0 HB THR A 25 -3.016 -9.211 -4.037 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.398 -10.015 -6.134 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.794 -11.445 -4.784 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.025 -10.636 -3.786 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.210 -10.693 -5.555 1.00 0.00 H new ATOM 305 N TRP A 26 -4.440 -7.238 -2.540 1.00 0.00 N ATOM 306 CA TRP A 26 -4.868 -6.992 -1.124 1.00 0.00 C ATOM 307 C TRP A 26 -5.689 -5.698 -1.023 1.00 0.00 C ATOM 308 O TRP A 26 -6.455 -5.517 -0.096 1.00 0.00 O ATOM 309 CB TRP A 26 -3.570 -6.856 -0.323 1.00 0.00 C ATOM 310 CG TRP A 26 -2.734 -8.096 -0.453 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.193 -9.318 -0.813 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.303 -8.250 -0.222 1.00 0.00 C ATOM 313 NE1 TRP A 26 -2.134 -10.207 -0.821 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.950 -9.598 -0.464 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.287 -7.357 0.167 1.00 0.00 C ATOM 316 CZ2 TRP A 26 0.363 -10.047 -0.324 1.00 0.00 C ATOM 317 CZ3 TRP A 26 1.036 -7.806 0.310 1.00 0.00 C ATOM 318 CH2 TRP A 26 1.360 -9.147 0.065 1.00 0.00 C ATOM 0 H TRP A 26 -3.529 -6.853 -2.788 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.498 -7.799 -0.750 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.007 -5.993 -0.678 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.802 -6.676 0.727 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.218 -9.559 -1.054 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.219 -11.194 -1.062 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.526 -6.321 0.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.608 -11.082 -0.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.808 -7.113 0.611 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.380 -9.485 0.177 1.00 0.00 H new ATOM 329 N LYS A 27 -5.529 -4.805 -1.976 1.00 0.00 N ATOM 330 CA LYS A 27 -6.286 -3.507 -1.980 1.00 0.00 C ATOM 331 C LYS A 27 -5.867 -2.590 -0.815 1.00 0.00 C ATOM 332 O LYS A 27 -6.547 -1.624 -0.519 1.00 0.00 O ATOM 333 CB LYS A 27 -7.775 -3.877 -1.874 1.00 0.00 C ATOM 334 CG LYS A 27 -8.139 -4.914 -2.944 1.00 0.00 C ATOM 335 CD LYS A 27 -8.051 -4.279 -4.335 1.00 0.00 C ATOM 336 CE LYS A 27 -9.426 -3.742 -4.741 1.00 0.00 C ATOM 337 NZ LYS A 27 -9.222 -3.125 -6.083 1.00 0.00 N ATOM 0 H LYS A 27 -4.894 -4.924 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.074 -2.947 -2.891 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.989 -4.276 -0.882 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.389 -2.985 -1.998 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.464 -5.767 -2.881 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.147 -5.291 -2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.320 -3.470 -4.331 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.708 -5.016 -5.061 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.165 -4.542 -4.783 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.791 -3.009 -4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.563 -2.142 -6.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.210 -3.137 -6.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.751 -3.665 -6.797 1.00 0.00 H new ATOM 351 N TRP A 28 -4.751 -2.854 -0.166 1.00 0.00 N ATOM 352 CA TRP A 28 -4.313 -1.956 0.951 1.00 0.00 C ATOM 353 C TRP A 28 -2.833 -1.573 0.795 1.00 0.00 C ATOM 354 O TRP A 28 -2.113 -2.151 0.002 1.00 0.00 O ATOM 355 CB TRP A 28 -4.571 -2.727 2.261 1.00 0.00 C ATOM 356 CG TRP A 28 -3.687 -3.938 2.392 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.333 -3.944 2.327 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.084 -5.317 2.647 1.00 0.00 C ATOM 359 NE1 TRP A 28 -1.880 -5.237 2.509 1.00 0.00 N ATOM 360 CE2 TRP A 28 -2.921 -6.119 2.713 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.331 -5.944 2.819 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -2.991 -7.494 2.944 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.406 -7.326 3.052 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.238 -8.100 3.114 1.00 0.00 C ATOM 0 H TRP A 28 -4.134 -3.643 -0.360 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.869 -1.018 0.948 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.404 -2.064 3.110 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.616 -3.036 2.299 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.709 -3.078 2.160 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.896 -5.506 2.494 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.237 -5.358 2.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.088 -8.085 2.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.369 -7.796 3.184 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.303 -9.163 3.293 1.00 0.00 H new ATOM 375 N CYS A 29 -2.381 -0.592 1.541 1.00 0.00 N ATOM 376 CA CYS A 29 -0.955 -0.152 1.435 1.00 0.00 C ATOM 377 C CYS A 29 -0.144 -0.649 2.641 1.00 0.00 C ATOM 378 O CYS A 29 -0.560 -0.519 3.777 1.00 0.00 O ATOM 379 CB CYS A 29 -1.015 1.379 1.417 1.00 0.00 C ATOM 380 SG CYS A 29 0.451 2.031 0.577 1.00 0.00 S ATOM 0 H CYS A 29 -2.941 -0.077 2.220 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.467 -0.553 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.918 1.712 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.065 1.764 2.436 1.00 0.00 H new ATOM 385 N VAL A 30 1.015 -1.211 2.393 1.00 0.00 N ATOM 386 CA VAL A 30 1.878 -1.721 3.512 1.00 0.00 C ATOM 387 C VAL A 30 3.336 -1.313 3.276 1.00 0.00 C ATOM 388 O VAL A 30 3.676 -0.794 2.232 1.00 0.00 O ATOM 389 CB VAL A 30 1.741 -3.250 3.489 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.391 -3.652 4.083 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.838 -3.771 2.048 1.00 0.00 C ATOM 0 H VAL A 30 1.404 -1.340 1.459 1.00 0.00 H new ATOM 0 HA VAL A 30 1.575 -1.310 4.475 1.00 0.00 H new ATOM 0 HB VAL A 30 2.548 -3.684 4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.295 -4.738 4.066 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.326 -3.298 5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.412 -3.207 3.495 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.739 -4.857 2.046 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.040 -3.333 1.448 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.804 -3.494 1.625 1.00 0.00 H new ATOM 401 N TYR A 31 4.200 -1.539 4.241 1.00 0.00 N ATOM 402 CA TYR A 31 5.642 -1.157 4.072 1.00 0.00 C ATOM 403 C TYR A 31 6.193 -1.688 2.738 1.00 0.00 C ATOM 404 O TYR A 31 5.847 -2.770 2.297 1.00 0.00 O ATOM 405 CB TYR A 31 6.384 -1.783 5.266 1.00 0.00 C ATOM 406 CG TYR A 31 6.353 -3.293 5.181 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.355 -3.976 4.480 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.326 -4.011 5.808 1.00 0.00 C ATOM 409 CE1 TYR A 31 7.328 -5.372 4.404 1.00 0.00 C ATOM 410 CE2 TYR A 31 5.300 -5.408 5.731 1.00 0.00 C ATOM 411 CZ TYR A 31 6.302 -6.089 5.028 1.00 0.00 C ATOM 412 OH TYR A 31 6.277 -7.466 4.953 1.00 0.00 O ATOM 0 H TYR A 31 3.970 -1.970 5.136 1.00 0.00 H new ATOM 0 HA TYR A 31 5.771 -0.075 4.049 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.417 -1.436 5.282 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.924 -1.457 6.199 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.149 -3.424 3.998 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.554 -3.486 6.351 1.00 0.00 H new ATOM 0 HE1 TYR A 31 8.101 -5.897 3.863 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.508 -5.961 6.213 1.00 0.00 H new ATOM 0 HH TYR A 31 5.498 -7.806 5.441 1.00 0.00 H new ATOM 422 N ALA A 32 7.037 -0.925 2.088 1.00 0.00 N ATOM 423 CA ALA A 32 7.604 -1.369 0.778 1.00 0.00 C ATOM 424 C ALA A 32 9.120 -1.581 0.888 1.00 0.00 C ATOM 425 O ALA A 32 9.716 -1.354 1.925 1.00 0.00 O ATOM 426 CB ALA A 32 7.290 -0.227 -0.191 1.00 0.00 C ATOM 0 H ALA A 32 7.358 -0.012 2.409 1.00 0.00 H new ATOM 0 HA ALA A 32 7.181 -2.318 0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.674 -0.474 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.211 -0.083 -0.246 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.761 0.690 0.163 1.00 0.00 H new