USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0205 X(o=-0.02,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 152:sc= -0.248 (180deg=-1.61!) USER MOD Single : A 14 THR OG1 : rot -106:sc= 0.953 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -65:sc= 1.14 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -18.097 4.208 10.675 1.00 0.00 N ATOM 2 CA GLU A 1 -16.863 3.605 11.256 1.00 0.00 C ATOM 3 C GLU A 1 -15.851 3.341 10.140 1.00 0.00 C ATOM 4 O GLU A 1 -14.781 3.918 10.109 1.00 0.00 O ATOM 5 CB GLU A 1 -17.217 2.287 11.948 1.00 0.00 C ATOM 6 CG GLU A 1 -15.937 1.615 12.446 1.00 0.00 C ATOM 7 CD GLU A 1 -16.269 0.697 13.624 1.00 0.00 C ATOM 8 OE1 GLU A 1 -17.422 0.315 13.745 1.00 0.00 O ATOM 9 OE2 GLU A 1 -15.365 0.391 14.384 1.00 0.00 O ATOM 0 H1 GLU A 1 -18.786 4.388 11.433 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.857 5.104 10.205 1.00 0.00 H new ATOM 0 H3 GLU A 1 -18.510 3.553 9.981 1.00 0.00 H new ATOM 0 HA GLU A 1 -16.430 4.292 11.983 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.892 2.472 12.783 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -17.740 1.629 11.255 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -15.478 1.040 11.641 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -15.213 2.370 12.752 1.00 0.00 H new ATOM 18 N ASN A 2 -16.177 2.471 9.223 1.00 0.00 N ATOM 19 CA ASN A 2 -15.232 2.168 8.112 1.00 0.00 C ATOM 20 C ASN A 2 -14.867 3.464 7.383 1.00 0.00 C ATOM 21 O ASN A 2 -15.725 4.244 7.019 1.00 0.00 O ATOM 22 CB ASN A 2 -15.893 1.202 7.128 1.00 0.00 C ATOM 23 CG ASN A 2 -15.033 1.086 5.868 1.00 0.00 C ATOM 24 OD1 ASN A 2 -14.050 0.373 5.853 1.00 0.00 O ATOM 25 ND2 ASN A 2 -15.364 1.765 4.802 1.00 0.00 N ATOM 0 H ASN A 2 -17.058 1.957 9.196 1.00 0.00 H new ATOM 0 HA ASN A 2 -14.329 1.712 8.519 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -16.013 0.222 7.590 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -16.890 1.557 6.869 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -14.797 1.696 3.957 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -16.190 2.364 4.815 1.00 0.00 H new ATOM 32 N PHE A 3 -13.602 3.699 7.166 1.00 0.00 N ATOM 33 CA PHE A 3 -13.184 4.942 6.458 1.00 0.00 C ATOM 34 C PHE A 3 -11.737 4.798 5.983 1.00 0.00 C ATOM 35 O PHE A 3 -10.850 4.483 6.752 1.00 0.00 O ATOM 36 CB PHE A 3 -13.292 6.135 7.409 1.00 0.00 C ATOM 37 CG PHE A 3 -13.828 7.331 6.658 1.00 0.00 C ATOM 38 CD1 PHE A 3 -12.962 8.123 5.895 1.00 0.00 C ATOM 39 CD2 PHE A 3 -15.189 7.643 6.723 1.00 0.00 C ATOM 40 CE1 PHE A 3 -13.458 9.231 5.198 1.00 0.00 C ATOM 41 CE2 PHE A 3 -15.687 8.752 6.025 1.00 0.00 C ATOM 42 CZ PHE A 3 -14.822 9.544 5.262 1.00 0.00 C ATOM 0 H PHE A 3 -12.839 3.084 7.449 1.00 0.00 H new ATOM 0 HA PHE A 3 -13.834 5.104 5.598 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -13.950 5.891 8.243 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -12.314 6.366 7.832 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.911 7.879 5.844 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -15.856 7.030 7.311 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -12.790 9.844 4.611 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -16.738 8.995 6.076 1.00 0.00 H new ATOM 0 HZ PHE A 3 -15.206 10.397 4.722 1.00 0.00 H new ATOM 52 N SER A 4 -11.491 5.027 4.722 1.00 0.00 N ATOM 53 CA SER A 4 -10.101 4.902 4.198 1.00 0.00 C ATOM 54 C SER A 4 -9.650 3.443 4.291 1.00 0.00 C ATOM 55 O SER A 4 -9.067 3.024 5.269 1.00 0.00 O ATOM 56 CB SER A 4 -9.164 5.779 5.030 1.00 0.00 C ATOM 57 OG SER A 4 -8.139 6.297 4.190 1.00 0.00 O ATOM 0 H SER A 4 -12.192 5.295 4.032 1.00 0.00 H new ATOM 0 HA SER A 4 -10.074 5.225 3.157 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.722 6.595 5.488 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.726 5.197 5.841 1.00 0.00 H new ATOM 0 HG SER A 4 -7.537 6.861 4.719 1.00 0.00 H new ATOM 63 N GLY A 5 -9.918 2.666 3.276 1.00 0.00 N ATOM 64 CA GLY A 5 -9.503 1.235 3.306 1.00 0.00 C ATOM 65 C GLY A 5 -10.036 0.521 2.063 1.00 0.00 C ATOM 66 O GLY A 5 -11.113 0.812 1.583 1.00 0.00 O ATOM 0 H GLY A 5 -10.405 2.960 2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.416 1.162 3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.885 0.754 4.206 1.00 0.00 H new ATOM 70 N GLY A 6 -9.291 -0.412 1.538 1.00 0.00 N ATOM 71 CA GLY A 6 -9.756 -1.145 0.327 1.00 0.00 C ATOM 72 C GLY A 6 -8.583 -1.337 -0.636 1.00 0.00 C ATOM 73 O GLY A 6 -8.669 -1.019 -1.806 1.00 0.00 O ATOM 0 H GLY A 6 -8.380 -0.699 1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -10.169 -2.113 0.611 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -10.555 -0.589 -0.163 1.00 0.00 H new ATOM 77 N CYS A 7 -7.486 -1.854 -0.156 1.00 0.00 N ATOM 78 CA CYS A 7 -6.309 -2.067 -1.045 1.00 0.00 C ATOM 79 C CYS A 7 -6.335 -3.494 -1.595 1.00 0.00 C ATOM 80 O CYS A 7 -7.382 -4.085 -1.766 1.00 0.00 O ATOM 81 CB CYS A 7 -5.022 -1.849 -0.248 1.00 0.00 C ATOM 82 SG CYS A 7 -3.821 -0.966 -1.274 1.00 0.00 S ATOM 0 H CYS A 7 -7.353 -2.139 0.814 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.347 -1.359 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.234 -1.278 0.656 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.611 -2.807 0.069 1.00 0.00 H new ATOM 87 N VAL A 8 -5.189 -4.053 -1.872 1.00 0.00 N ATOM 88 CA VAL A 8 -5.147 -5.443 -2.411 1.00 0.00 C ATOM 89 C VAL A 8 -4.880 -6.423 -1.266 1.00 0.00 C ATOM 90 O VAL A 8 -4.888 -6.056 -0.106 1.00 0.00 O ATOM 91 CB VAL A 8 -4.028 -5.555 -3.449 1.00 0.00 C ATOM 92 CG1 VAL A 8 -4.370 -6.658 -4.452 1.00 0.00 C ATOM 93 CG2 VAL A 8 -3.882 -4.223 -4.190 1.00 0.00 C ATOM 0 H VAL A 8 -4.280 -3.608 -1.749 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.102 -5.681 -2.880 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.092 -5.797 -2.946 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.573 -6.738 -5.191 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.474 -7.608 -3.927 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.307 -6.416 -4.954 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.085 -4.303 -4.929 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.819 -3.981 -4.692 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.638 -3.435 -3.477 1.00 0.00 H new ATOM 103 N ALA A 9 -4.643 -7.665 -1.581 1.00 0.00 N ATOM 104 CA ALA A 9 -4.376 -8.667 -0.511 1.00 0.00 C ATOM 105 C ALA A 9 -2.928 -8.532 -0.038 1.00 0.00 C ATOM 106 O ALA A 9 -2.004 -8.521 -0.828 1.00 0.00 O ATOM 107 CB ALA A 9 -4.601 -10.075 -1.066 1.00 0.00 C ATOM 0 H ALA A 9 -4.622 -8.030 -2.533 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.050 -8.494 0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.406 -10.810 -0.285 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.632 -10.172 -1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.925 -10.248 -1.903 1.00 0.00 H new ATOM 113 N GLY A 10 -2.722 -8.429 1.246 1.00 0.00 N ATOM 114 CA GLY A 10 -1.333 -8.296 1.767 1.00 0.00 C ATOM 115 C GLY A 10 -0.824 -6.874 1.512 1.00 0.00 C ATOM 116 O GLY A 10 0.358 -6.608 1.575 1.00 0.00 O ATOM 0 H GLY A 10 -3.454 -8.431 1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.311 -8.515 2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.680 -9.020 1.280 1.00 0.00 H new ATOM 120 N TYR A 11 -1.709 -5.960 1.222 1.00 0.00 N ATOM 121 CA TYR A 11 -1.273 -4.559 0.964 1.00 0.00 C ATOM 122 C TYR A 11 -1.349 -3.756 2.265 1.00 0.00 C ATOM 123 O TYR A 11 -2.419 -3.465 2.764 1.00 0.00 O ATOM 124 CB TYR A 11 -2.186 -3.923 -0.087 1.00 0.00 C ATOM 125 CG TYR A 11 -1.349 -3.407 -1.233 1.00 0.00 C ATOM 126 CD1 TYR A 11 -1.042 -4.246 -2.310 1.00 0.00 C ATOM 127 CD2 TYR A 11 -0.881 -2.088 -1.216 1.00 0.00 C ATOM 128 CE1 TYR A 11 -0.266 -3.765 -3.372 1.00 0.00 C ATOM 129 CE2 TYR A 11 -0.104 -1.606 -2.278 1.00 0.00 C ATOM 130 CZ TYR A 11 0.204 -2.446 -3.355 1.00 0.00 C ATOM 131 OH TYR A 11 0.969 -1.973 -4.400 1.00 0.00 O ATOM 0 H TYR A 11 -2.714 -6.123 1.153 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.247 -4.559 0.596 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.907 -4.656 -0.450 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.757 -3.107 0.357 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.403 -5.264 -2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.119 -1.442 -0.384 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.030 -4.412 -4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.257 -0.588 -2.266 1.00 0.00 H new ATOM 0 HH TYR A 11 1.212 -1.039 -4.231 1.00 0.00 H new ATOM 141 N MET A 12 -0.224 -3.402 2.820 1.00 0.00 N ATOM 142 CA MET A 12 -0.230 -2.622 4.089 1.00 0.00 C ATOM 143 C MET A 12 -0.855 -1.246 3.846 1.00 0.00 C ATOM 144 O MET A 12 -0.807 -0.715 2.754 1.00 0.00 O ATOM 145 CB MET A 12 1.208 -2.444 4.584 1.00 0.00 C ATOM 146 CG MET A 12 1.554 -3.570 5.558 1.00 0.00 C ATOM 147 SD MET A 12 3.292 -3.433 6.043 1.00 0.00 S ATOM 148 CE MET A 12 3.182 -1.803 6.821 1.00 0.00 C ATOM 0 H MET A 12 0.701 -3.619 2.449 1.00 0.00 H new ATOM 0 HA MET A 12 -0.813 -3.158 4.838 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.898 -2.453 3.740 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.318 -1.477 5.075 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.914 -3.514 6.438 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.370 -4.538 5.092 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.943 -1.718 7.596 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.341 -1.030 6.069 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.195 -1.678 7.267 1.00 0.00 H new ATOM 158 N ARG A 13 -1.437 -0.664 4.859 1.00 0.00 N ATOM 159 CA ARG A 13 -2.060 0.678 4.691 1.00 0.00 C ATOM 160 C ARG A 13 -1.256 1.711 5.481 1.00 0.00 C ATOM 161 O ARG A 13 -0.547 1.379 6.411 1.00 0.00 O ATOM 162 CB ARG A 13 -3.500 0.640 5.214 1.00 0.00 C ATOM 163 CG ARG A 13 -4.241 -0.538 4.581 1.00 0.00 C ATOM 164 CD ARG A 13 -4.216 -1.731 5.538 1.00 0.00 C ATOM 165 NE ARG A 13 -5.444 -2.553 5.339 1.00 0.00 N ATOM 166 CZ ARG A 13 -5.401 -3.620 4.589 1.00 0.00 C ATOM 167 NH1 ARG A 13 -5.424 -3.504 3.289 1.00 0.00 N ATOM 168 NH2 ARG A 13 -5.334 -4.802 5.137 1.00 0.00 N ATOM 0 H ARG A 13 -1.508 -1.061 5.796 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.065 0.950 3.636 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.502 0.543 6.300 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.009 1.574 4.976 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.271 -0.257 4.360 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.774 -0.808 3.634 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.327 -2.336 5.359 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.162 -1.383 6.569 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.318 -2.281 5.789 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.476 -2.580 2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.390 -4.337 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.315 -4.893 6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.300 -5.635 4.550 1.00 0.00 H new ATOM 182 N THR A 14 -1.354 2.959 5.119 1.00 0.00 N ATOM 183 CA THR A 14 -0.589 4.008 5.850 1.00 0.00 C ATOM 184 C THR A 14 -1.521 5.176 6.193 1.00 0.00 C ATOM 185 O THR A 14 -2.514 5.390 5.527 1.00 0.00 O ATOM 186 CB THR A 14 0.556 4.513 4.968 1.00 0.00 C ATOM 187 OG1 THR A 14 0.020 5.079 3.779 1.00 0.00 O ATOM 188 CG2 THR A 14 1.478 3.348 4.607 1.00 0.00 C ATOM 0 H THR A 14 -1.930 3.299 4.349 1.00 0.00 H new ATOM 0 HA THR A 14 -0.182 3.586 6.769 1.00 0.00 H new ATOM 0 HB THR A 14 1.125 5.269 5.509 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.176 4.469 3.028 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.292 3.710 3.979 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.888 2.913 5.518 1.00 0.00 H new ATOM 0 HG23 THR A 14 0.912 2.590 4.066 1.00 0.00 H new ATOM 196 N PRO A 15 -1.165 5.899 7.226 1.00 0.00 N ATOM 197 CA PRO A 15 -1.945 7.059 7.688 1.00 0.00 C ATOM 198 C PRO A 15 -1.681 8.268 6.784 1.00 0.00 C ATOM 199 O PRO A 15 -2.491 9.164 6.678 1.00 0.00 O ATOM 200 CB PRO A 15 -1.414 7.306 9.102 1.00 0.00 C ATOM 201 CG PRO A 15 -0.007 6.664 9.161 1.00 0.00 C ATOM 202 CD PRO A 15 0.049 5.626 8.023 1.00 0.00 C ATOM 0 HA PRO A 15 -3.022 6.892 7.667 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.363 8.374 9.316 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.074 6.863 9.847 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.769 7.419 9.036 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.163 6.189 10.128 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.953 5.739 7.424 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.050 4.608 8.412 1.00 0.00 H new ATOM 210 N ASP A 16 -0.550 8.293 6.130 1.00 0.00 N ATOM 211 CA ASP A 16 -0.235 9.439 5.233 1.00 0.00 C ATOM 212 C ASP A 16 -1.288 9.524 4.126 1.00 0.00 C ATOM 213 O ASP A 16 -1.885 10.558 3.902 1.00 0.00 O ATOM 214 CB ASP A 16 1.146 9.232 4.606 1.00 0.00 C ATOM 215 CG ASP A 16 1.953 10.526 4.706 1.00 0.00 C ATOM 216 OD1 ASP A 16 1.440 11.554 4.294 1.00 0.00 O ATOM 217 OD2 ASP A 16 3.072 10.467 5.191 1.00 0.00 O ATOM 0 H ASP A 16 0.167 7.570 6.179 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.238 10.363 5.811 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.671 8.424 5.116 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.042 8.936 3.562 1.00 0.00 H new ATOM 222 N GLY A 17 -1.521 8.443 3.433 1.00 0.00 N ATOM 223 CA GLY A 17 -2.535 8.463 2.341 1.00 0.00 C ATOM 224 C GLY A 17 -1.996 7.707 1.126 1.00 0.00 C ATOM 225 O GLY A 17 -2.114 8.154 0.003 1.00 0.00 O ATOM 0 H GLY A 17 -1.054 7.548 3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.463 8.005 2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.769 9.492 2.067 1.00 0.00 H new ATOM 229 N ARG A 18 -1.405 6.562 1.340 1.00 0.00 N ATOM 230 CA ARG A 18 -0.862 5.780 0.194 1.00 0.00 C ATOM 231 C ARG A 18 -0.707 4.314 0.602 1.00 0.00 C ATOM 232 O ARG A 18 -0.372 4.004 1.728 1.00 0.00 O ATOM 233 CB ARG A 18 0.503 6.344 -0.207 1.00 0.00 C ATOM 234 CG ARG A 18 0.629 6.336 -1.732 1.00 0.00 C ATOM 235 CD ARG A 18 1.442 7.550 -2.184 1.00 0.00 C ATOM 236 NE ARG A 18 2.821 7.118 -2.549 1.00 0.00 N ATOM 237 CZ ARG A 18 3.547 7.857 -3.341 1.00 0.00 C ATOM 238 NH1 ARG A 18 3.398 9.153 -3.344 1.00 0.00 N ATOM 239 NH2 ARG A 18 4.426 7.299 -4.129 1.00 0.00 N ATOM 0 H ARG A 18 -1.275 6.136 2.258 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.548 5.851 -0.650 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.615 7.360 0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.300 5.748 0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.114 5.417 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.360 6.357 -2.189 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.961 8.026 -3.038 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.481 8.292 -1.386 1.00 0.00 H new ATOM 0 HE ARG A 18 3.197 6.245 -2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.713 9.589 -2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.966 9.730 -3.964 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.544 6.286 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.994 7.876 -4.749 1.00 0.00 H new ATOM 253 N CYS A 19 -0.953 3.409 -0.307 1.00 0.00 N ATOM 254 CA CYS A 19 -0.821 1.961 0.028 1.00 0.00 C ATOM 255 C CYS A 19 0.645 1.541 -0.097 1.00 0.00 C ATOM 256 O CYS A 19 1.413 2.143 -0.820 1.00 0.00 O ATOM 257 CB CYS A 19 -1.671 1.135 -0.939 1.00 0.00 C ATOM 258 SG CYS A 19 -3.133 0.507 -0.076 1.00 0.00 S ATOM 0 H CYS A 19 -1.239 3.609 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.163 1.791 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.973 1.748 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.086 0.305 -1.336 1.00 0.00 H new ATOM 263 N LYS A 20 1.039 0.511 0.603 1.00 0.00 N ATOM 264 CA LYS A 20 2.455 0.056 0.520 1.00 0.00 C ATOM 265 C LYS A 20 2.492 -1.470 0.373 1.00 0.00 C ATOM 266 O LYS A 20 1.789 -2.173 1.073 1.00 0.00 O ATOM 267 CB LYS A 20 3.196 0.464 1.795 1.00 0.00 C ATOM 268 CG LYS A 20 4.097 1.664 1.500 1.00 0.00 C ATOM 269 CD LYS A 20 4.962 1.968 2.724 1.00 0.00 C ATOM 270 CE LYS A 20 5.007 3.479 2.955 1.00 0.00 C ATOM 271 NZ LYS A 20 6.389 3.978 2.703 1.00 0.00 N ATOM 0 H LYS A 20 0.443 -0.033 1.227 1.00 0.00 H new ATOM 0 HA LYS A 20 2.936 0.516 -0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.481 0.716 2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.793 -0.370 2.164 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.730 1.453 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.491 2.533 1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.556 1.467 3.603 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.970 1.582 2.575 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.301 3.980 2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.705 3.711 3.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.421 5.006 2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.052 3.508 3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.660 3.769 1.721 1.00 0.00 H new ATOM 285 N PRO A 21 3.312 -1.942 -0.535 1.00 0.00 N ATOM 286 CA PRO A 21 3.459 -3.384 -0.797 1.00 0.00 C ATOM 287 C PRO A 21 4.359 -4.030 0.262 1.00 0.00 C ATOM 288 O PRO A 21 5.431 -3.541 0.560 1.00 0.00 O ATOM 289 CB PRO A 21 4.123 -3.432 -2.176 1.00 0.00 C ATOM 290 CG PRO A 21 4.826 -2.067 -2.370 1.00 0.00 C ATOM 291 CD PRO A 21 4.165 -1.085 -1.385 1.00 0.00 C ATOM 0 HA PRO A 21 2.513 -3.924 -0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.841 -4.250 -2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.383 -3.602 -2.958 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.895 -2.151 -2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.717 -1.718 -3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.910 -0.553 -0.793 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.576 -0.332 -1.909 1.00 0.00 H new ATOM 299 N THR A 22 3.934 -5.123 0.831 1.00 0.00 N ATOM 300 CA THR A 22 4.769 -5.795 1.869 1.00 0.00 C ATOM 301 C THR A 22 5.197 -7.175 1.365 1.00 0.00 C ATOM 302 O THR A 22 4.984 -8.179 2.018 1.00 0.00 O ATOM 303 CB THR A 22 3.961 -5.949 3.158 1.00 0.00 C ATOM 304 OG1 THR A 22 4.657 -6.807 4.052 1.00 0.00 O ATOM 305 CG2 THR A 22 2.591 -6.547 2.839 1.00 0.00 C ATOM 0 H THR A 22 3.046 -5.581 0.624 1.00 0.00 H new ATOM 0 HA THR A 22 5.654 -5.191 2.068 1.00 0.00 H new ATOM 0 HB THR A 22 3.828 -4.971 3.620 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.713 -7.706 3.665 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.018 -6.655 3.760 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.057 -5.888 2.155 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.720 -7.525 2.375 1.00 0.00 H new ATOM 313 N PHE A 23 5.803 -7.235 0.210 1.00 0.00 N ATOM 314 CA PHE A 23 6.248 -8.549 -0.334 1.00 0.00 C ATOM 315 C PHE A 23 7.774 -8.560 -0.444 1.00 0.00 C ATOM 316 O PHE A 23 8.331 -8.868 -1.477 1.00 0.00 O ATOM 317 CB PHE A 23 5.635 -8.761 -1.720 1.00 0.00 C ATOM 318 CG PHE A 23 5.250 -10.213 -1.885 1.00 0.00 C ATOM 319 CD1 PHE A 23 4.441 -10.837 -0.928 1.00 0.00 C ATOM 320 CD2 PHE A 23 5.705 -10.933 -2.996 1.00 0.00 C ATOM 321 CE1 PHE A 23 4.084 -12.181 -1.082 1.00 0.00 C ATOM 322 CE2 PHE A 23 5.348 -12.278 -3.151 1.00 0.00 C ATOM 323 CZ PHE A 23 4.537 -12.903 -2.194 1.00 0.00 C ATOM 0 H PHE A 23 6.009 -6.429 -0.381 1.00 0.00 H new ATOM 0 HA PHE A 23 5.924 -9.349 0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.758 -8.125 -1.842 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.348 -8.473 -2.492 1.00 0.00 H new ATOM 0 HD1 PHE A 23 4.092 -10.281 -0.070 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.331 -10.451 -3.733 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.459 -12.662 -0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 23 5.698 -12.834 -4.008 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.261 -13.940 -2.314 1.00 0.00 H new ATOM 333 N TYR A 24 8.455 -8.223 0.620 1.00 0.00 N ATOM 334 CA TYR A 24 9.944 -8.208 0.580 1.00 0.00 C ATOM 335 C TYR A 24 10.458 -9.485 -0.091 1.00 0.00 C ATOM 336 O TYR A 24 9.706 -10.397 -0.371 1.00 0.00 O ATOM 337 CB TYR A 24 10.489 -8.129 2.008 1.00 0.00 C ATOM 338 CG TYR A 24 11.075 -6.759 2.247 1.00 0.00 C ATOM 339 CD1 TYR A 24 12.347 -6.445 1.754 1.00 0.00 C ATOM 340 CD2 TYR A 24 10.347 -5.801 2.961 1.00 0.00 C ATOM 341 CE1 TYR A 24 12.891 -5.175 1.975 1.00 0.00 C ATOM 342 CE2 TYR A 24 10.889 -4.530 3.185 1.00 0.00 C ATOM 343 CZ TYR A 24 12.161 -4.217 2.691 1.00 0.00 C ATOM 344 OH TYR A 24 12.698 -2.964 2.911 1.00 0.00 O ATOM 0 H TYR A 24 8.043 -7.958 1.514 1.00 0.00 H new ATOM 0 HA TYR A 24 10.280 -7.342 0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.691 -8.325 2.725 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.250 -8.894 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 24 12.909 -7.184 1.202 1.00 0.00 H new ATOM 0 HD2 TYR A 24 9.365 -6.043 3.340 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.872 -4.933 1.594 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.327 -3.792 3.738 1.00 0.00 H new ATOM 0 HH TYR A 24 12.062 -2.421 3.422 1.00 0.00 H new ATOM 354 N GLN A 25 11.736 -9.555 -0.347 1.00 0.00 N ATOM 355 CA GLN A 25 12.302 -10.770 -1.000 1.00 0.00 C ATOM 356 C GLN A 25 11.749 -12.021 -0.314 1.00 0.00 C ATOM 357 O GLN A 25 11.538 -11.972 0.886 1.00 0.00 O ATOM 358 CB GLN A 25 13.827 -10.750 -0.874 1.00 0.00 C ATOM 359 CG GLN A 25 14.219 -10.869 0.600 1.00 0.00 C ATOM 360 CD GLN A 25 15.635 -10.323 0.799 1.00 0.00 C ATOM 361 OE1 GLN A 25 15.822 -9.135 0.961 1.00 0.00 O ATOM 362 NE2 GLN A 25 16.646 -11.149 0.794 1.00 0.00 N ATOM 363 OXT GLN A 25 11.545 -13.008 -1.002 1.00 0.00 O ATOM 0 H GLN A 25 12.413 -8.823 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 25 12.024 -10.781 -2.054 1.00 0.00 H new ATOM 0 HB2 GLN A 25 14.260 -11.572 -1.444 1.00 0.00 H new ATOM 0 HB3 GLN A 25 14.225 -9.826 -1.294 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.514 -10.315 1.220 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.172 -11.911 0.917 1.00 0.00 H new ATOM 0 HE21 GLN A 25 16.488 -12.147 0.658 1.00 0.00 H new ATOM 0 HE22 GLN A 25 17.594 -10.796 0.926 1.00 0.00 H new TER 372 GLN A 25