USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 160 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 149:sc= -0.533 (180deg=-2.66!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0305 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 5.084 3.321 -8.506 1.00 0.00 N ATOM 72 CA CYS A 5 3.821 4.019 -8.303 1.00 0.00 C ATOM 73 C CYS A 5 3.709 4.536 -6.871 1.00 0.00 C ATOM 74 O CYS A 5 4.683 4.524 -6.119 1.00 0.00 O ATOM 75 CB CYS A 5 2.646 3.089 -8.614 1.00 0.00 C ATOM 76 SG CYS A 5 2.854 2.112 -10.137 1.00 0.00 S ATOM 0 HA CYS A 5 3.792 4.871 -8.982 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.504 2.408 -7.775 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.737 3.685 -8.699 1.00 0.00 H new ATOM 81 N TRP A 6 2.515 4.988 -6.504 1.00 0.00 N ATOM 82 CA TRP A 6 2.276 5.510 -5.163 1.00 0.00 C ATOM 83 C TRP A 6 0.858 5.193 -4.701 1.00 0.00 C ATOM 84 O TRP A 6 0.647 4.760 -3.568 1.00 0.00 O ATOM 85 CB TRP A 6 2.510 7.021 -5.132 1.00 0.00 C ATOM 86 CG TRP A 6 3.259 7.481 -3.918 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.567 7.871 -3.860 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.745 7.598 -2.587 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.896 8.222 -2.573 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.796 8.064 -1.773 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.498 7.355 -2.003 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.636 8.291 -0.409 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.342 7.580 -0.649 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.405 8.045 0.136 1.00 0.00 C ATOM 0 H TRP A 6 1.698 5.004 -7.115 1.00 0.00 H new ATOM 0 HA TRP A 6 2.977 5.027 -4.482 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.063 7.314 -6.024 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.548 7.531 -5.172 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.243 7.899 -4.702 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.812 8.548 -2.263 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.672 6.998 -2.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.455 8.649 0.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.383 7.394 -0.187 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.250 8.213 1.192 1.00 0.00 H new ATOM 105 N TYR A 7 -0.110 5.411 -5.584 1.00 0.00 N ATOM 106 CA TYR A 7 -1.509 5.151 -5.265 1.00 0.00 C ATOM 107 C TYR A 7 -2.408 5.479 -6.452 1.00 0.00 C ATOM 108 O TYR A 7 -1.934 5.670 -7.573 1.00 0.00 O ATOM 109 CB TYR A 7 -1.936 5.969 -4.045 1.00 0.00 C ATOM 110 CG TYR A 7 -2.756 5.183 -3.047 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.229 4.067 -2.410 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.058 5.559 -2.739 1.00 0.00 C ATOM 113 CE1 TYR A 7 -2.975 3.346 -1.498 1.00 0.00 C ATOM 114 CE2 TYR A 7 -4.811 4.845 -1.827 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.265 3.739 -1.210 1.00 0.00 C ATOM 116 OH TYR A 7 -5.011 3.024 -0.300 1.00 0.00 O ATOM 0 H TYR A 7 0.048 5.767 -6.527 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.613 4.090 -5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.046 6.356 -3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.514 6.830 -4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.218 3.757 -2.632 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.489 6.424 -3.221 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.550 2.479 -1.013 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.821 5.151 -1.599 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.897 3.433 -0.210 1.00 0.00 H new ATOM 126 N THR A 8 -3.712 5.545 -6.199 1.00 0.00 N ATOM 127 CA THR A 8 -4.680 5.849 -7.245 1.00 0.00 C ATOM 128 C THR A 8 -5.053 7.327 -7.234 1.00 0.00 C ATOM 129 O THR A 8 -6.132 7.709 -7.690 1.00 0.00 O ATOM 130 CB THR A 8 -5.960 5.007 -7.088 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.624 3.677 -6.676 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.738 4.957 -8.394 1.00 0.00 C ATOM 0 H THR A 8 -4.122 5.392 -5.278 1.00 0.00 H new ATOM 0 HA THR A 8 -4.207 5.603 -8.196 1.00 0.00 H new ATOM 0 HB THR A 8 -6.586 5.475 -6.328 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.443 3.148 -6.577 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.638 4.357 -8.259 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.017 5.968 -8.690 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.117 4.510 -9.170 1.00 0.00 H new ATOM 140 N LEU A 9 -4.156 8.156 -6.713 1.00 0.00 N ATOM 141 CA LEU A 9 -4.391 9.594 -6.644 1.00 0.00 C ATOM 142 C LEU A 9 -4.578 10.182 -8.039 1.00 0.00 C ATOM 143 O LEU A 9 -5.272 11.184 -8.213 1.00 0.00 O ATOM 144 CB LEU A 9 -3.225 10.288 -5.938 1.00 0.00 C ATOM 145 CG LEU A 9 -3.387 10.509 -4.434 1.00 0.00 C ATOM 146 CD1 LEU A 9 -4.564 11.428 -4.153 1.00 0.00 C ATOM 147 CD2 LEU A 9 -3.563 9.178 -3.716 1.00 0.00 C ATOM 0 H LEU A 9 -3.258 7.857 -6.332 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.304 9.761 -6.073 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.323 9.698 -6.103 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.064 11.256 -6.412 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.483 10.986 -4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.663 11.573 -3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.397 12.391 -4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.477 10.980 -4.544 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.677 9.354 -2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.451 8.673 -4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.687 8.552 -3.890 1.00 0.00 H new ATOM 159 N ALA A 10 -3.957 9.551 -9.030 1.00 0.00 N ATOM 160 CA ALA A 10 -4.059 10.009 -10.410 1.00 0.00 C ATOM 161 C ALA A 10 -3.423 11.385 -10.580 1.00 0.00 C ATOM 162 O ALA A 10 -4.102 12.356 -10.912 1.00 0.00 O ATOM 163 CB ALA A 10 -5.516 10.041 -10.849 1.00 0.00 C ATOM 0 H ALA A 10 -3.378 8.721 -8.903 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.516 9.306 -11.042 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.577 10.385 -11.882 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.941 9.040 -10.774 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.075 10.721 -10.206 1.00 0.00 H new ATOM 169 N MET A 11 -2.117 11.460 -10.351 1.00 0.00 N ATOM 170 CA MET A 11 -1.389 12.718 -10.479 1.00 0.00 C ATOM 171 C MET A 11 -1.324 13.161 -11.937 1.00 0.00 C ATOM 172 O MET A 11 -2.026 14.086 -12.348 1.00 0.00 O ATOM 173 CB MET A 11 0.025 12.574 -9.914 1.00 0.00 C ATOM 174 CG MET A 11 0.059 12.367 -8.408 1.00 0.00 C ATOM 175 SD MET A 11 1.729 12.104 -7.781 1.00 0.00 S ATOM 176 CE MET A 11 1.806 10.314 -7.765 1.00 0.00 C ATOM 0 H MET A 11 -1.540 10.665 -10.076 1.00 0.00 H new ATOM 0 HA MET A 11 -1.924 13.478 -9.909 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.518 11.732 -10.400 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.600 13.466 -10.163 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.377 13.236 -7.916 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.562 11.509 -8.149 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.782 9.995 -7.400 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.028 9.922 -7.110 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.655 9.934 -8.775 1.00 0.00 H new ATOM 186 N CYS A 12 -0.477 12.496 -12.716 1.00 0.00 N ATOM 187 CA CYS A 12 -0.319 12.822 -14.128 1.00 0.00 C ATOM 188 C CYS A 12 -1.672 12.858 -14.833 1.00 0.00 C ATOM 189 O CYS A 12 -2.634 12.237 -14.384 1.00 0.00 O ATOM 190 CB CYS A 12 0.596 11.802 -14.809 1.00 0.00 C ATOM 191 SG CYS A 12 -0.182 10.179 -15.093 1.00 0.00 S ATOM 0 H CYS A 12 0.111 11.728 -12.393 1.00 0.00 H new ATOM 0 HA CYS A 12 0.134 13.811 -14.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.926 12.207 -15.766 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.487 11.664 -14.197 1.00 0.00 H new ATOM 196 N GLY A 13 -1.737 13.591 -15.940 1.00 0.00 N ATOM 197 CA GLY A 13 -2.975 13.695 -16.689 1.00 0.00 C ATOM 198 C GLY A 13 -3.808 14.890 -16.269 1.00 0.00 C ATOM 199 O GLY A 13 -4.657 15.360 -17.026 1.00 0.00 O ATOM 0 H GLY A 13 -0.954 14.115 -16.331 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.748 13.770 -17.752 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.557 12.784 -16.551 1.00 0.00 H new ATOM 203 N ALA A 14 -3.567 15.381 -15.058 1.00 0.00 N ATOM 204 CA ALA A 14 -4.301 16.528 -14.539 1.00 0.00 C ATOM 205 C ALA A 14 -3.400 17.753 -14.430 1.00 0.00 C ATOM 206 O ALA A 14 -3.654 18.654 -13.632 1.00 0.00 O ATOM 207 CB ALA A 14 -4.910 16.196 -13.185 1.00 0.00 C ATOM 0 H ALA A 14 -2.869 15.002 -14.418 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.104 16.761 -15.239 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.455 17.062 -12.809 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.594 15.354 -13.290 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.118 15.934 -12.484 1.00 0.00 H new ATOM 213 N GLY A 15 -2.344 17.779 -15.238 1.00 0.00 N ATOM 214 CA GLY A 15 -1.420 18.898 -15.215 1.00 0.00 C ATOM 215 C GLY A 15 -0.115 18.559 -14.522 1.00 0.00 C ATOM 216 O GLY A 15 0.884 19.259 -14.687 1.00 0.00 O ATOM 0 H GLY A 15 -2.112 17.045 -15.908 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.213 19.215 -16.237 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.888 19.742 -14.708 1.00 0.00 H new ATOM 220 N TYR A 16 -0.124 17.484 -13.742 1.00 0.00 N ATOM 221 CA TYR A 16 1.067 17.056 -13.017 1.00 0.00 C ATOM 222 C TYR A 16 2.218 16.774 -13.979 1.00 0.00 C ATOM 223 O TYR A 16 3.380 17.030 -13.664 1.00 0.00 O ATOM 224 CB TYR A 16 0.763 15.807 -12.188 1.00 0.00 C ATOM 225 CG TYR A 16 0.467 16.102 -10.735 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.812 16.455 -10.324 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.467 16.026 -9.773 1.00 0.00 C ATOM 228 CE1 TYR A 16 -1.086 16.727 -8.997 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.202 16.294 -8.444 1.00 0.00 C ATOM 230 CZ TYR A 16 -0.076 16.644 -8.061 1.00 0.00 C ATOM 231 OH TYR A 16 -0.346 16.912 -6.739 1.00 0.00 O ATOM 0 H TYR A 16 -0.942 16.893 -13.595 1.00 0.00 H new ATOM 0 HA TYR A 16 1.365 17.864 -12.349 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.090 15.289 -12.626 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.613 15.127 -12.246 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.606 16.518 -11.054 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.469 15.753 -10.070 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.085 17.003 -8.694 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.991 16.230 -7.709 1.00 0.00 H new ATOM 0 HH TYR A 16 0.473 16.808 -6.210 1.00 0.00 H new ATOM 241 N ASP A 17 1.884 16.247 -15.152 1.00 0.00 N ATOM 242 CA ASP A 17 2.889 15.932 -16.161 1.00 0.00 C ATOM 243 C ASP A 17 2.632 16.714 -17.446 1.00 0.00 C ATOM 244 O ASP A 17 1.742 17.562 -17.500 1.00 0.00 O ATOM 245 CB ASP A 17 2.893 14.431 -16.455 1.00 0.00 C ATOM 246 CG ASP A 17 3.283 13.605 -15.245 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.665 13.791 -14.177 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.207 12.773 -15.367 1.00 0.00 O ATOM 0 H ASP A 17 0.926 16.029 -15.427 1.00 0.00 H new ATOM 0 HA ASP A 17 3.865 16.221 -15.770 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.903 14.128 -16.794 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.586 14.225 -17.270 1.00 0.00 H new ATOM 253 N SER A 18 3.419 16.423 -18.477 1.00 0.00 N ATOM 254 CA SER A 18 3.280 17.102 -19.760 1.00 0.00 C ATOM 255 C SER A 18 2.190 16.450 -20.605 1.00 0.00 C ATOM 256 O SER A 18 2.560 15.487 -21.276 1.00 0.00 O ATOM 257 CB SER A 18 4.609 17.083 -20.517 1.00 0.00 C ATOM 258 OG SER A 18 5.510 18.042 -19.991 1.00 0.00 O ATOM 0 H SER A 18 4.159 15.722 -18.449 1.00 0.00 H new ATOM 0 HA SER A 18 2.995 18.136 -19.567 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.053 16.089 -20.454 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.432 17.286 -21.573 1.00 0.00 H new ATOM 0 HG SER A 18 6.352 18.008 -20.491 1.00 0.00 H new ATOM 263 N GLY A 19 1.043 16.427 -19.906 1.00 0.00 N ATOM 264 CA GLY A 19 0.163 15.273 -19.947 1.00 0.00 C ATOM 265 C GLY A 19 0.864 14.027 -20.450 1.00 0.00 C ATOM 266 O GLY A 19 0.695 13.632 -21.604 1.00 0.00 O ATOM 0 H GLY A 19 0.716 17.191 -19.315 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.232 15.086 -18.949 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.689 15.492 -20.591 1.00 0.00 H new ATOM 270 N THR A 20 1.656 13.404 -19.582 1.00 0.00 N ATOM 271 CA THR A 20 2.387 12.197 -19.945 1.00 0.00 C ATOM 272 C THR A 20 2.630 11.314 -18.726 1.00 0.00 C ATOM 273 O THR A 20 2.969 11.805 -17.649 1.00 0.00 O ATOM 274 CB THR A 20 3.741 12.535 -20.598 1.00 0.00 C ATOM 275 OG1 THR A 20 4.297 11.365 -21.206 1.00 0.00 O ATOM 276 CG2 THR A 20 4.714 13.090 -19.569 1.00 0.00 C ATOM 0 H THR A 20 1.807 13.716 -18.623 1.00 0.00 H new ATOM 0 HA THR A 20 1.770 11.658 -20.664 1.00 0.00 H new ATOM 0 HB THR A 20 3.572 13.295 -21.361 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.157 11.589 -21.620 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.663 13.321 -20.053 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.300 13.998 -19.129 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.877 12.349 -18.786 1.00 0.00 H new ATOM 284 N CYS A 21 2.456 10.009 -18.903 1.00 0.00 N ATOM 285 CA CYS A 21 2.657 9.056 -17.818 1.00 0.00 C ATOM 286 C CYS A 21 3.522 7.885 -18.275 1.00 0.00 C ATOM 287 O CYS A 21 4.029 7.875 -19.397 1.00 0.00 O ATOM 288 CB CYS A 21 1.310 8.540 -17.308 1.00 0.00 C ATOM 289 SG CYS A 21 0.067 9.845 -17.042 1.00 0.00 S ATOM 0 H CYS A 21 2.176 9.587 -19.788 1.00 0.00 H new ATOM 0 HA CYS A 21 3.172 9.571 -17.007 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.916 7.817 -18.022 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.468 8.007 -16.370 1.00 0.00 H new ATOM 294 N ASP A 22 3.687 6.901 -17.398 1.00 0.00 N ATOM 295 CA ASP A 22 4.489 5.724 -17.711 1.00 0.00 C ATOM 296 C ASP A 22 4.026 4.519 -16.899 1.00 0.00 C ATOM 297 O ASP A 22 3.356 3.627 -17.419 1.00 0.00 O ATOM 298 CB ASP A 22 5.968 6.002 -17.437 1.00 0.00 C ATOM 299 CG ASP A 22 6.776 6.147 -18.712 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.072 5.114 -19.348 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.110 7.294 -19.075 1.00 0.00 O ATOM 0 H ASP A 22 3.276 6.895 -16.465 1.00 0.00 H new ATOM 0 HA ASP A 22 4.360 5.497 -18.769 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.060 6.914 -16.846 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.382 5.191 -16.838 1.00 0.00 H new ATOM 306 N TYR A 23 4.389 4.499 -15.621 1.00 0.00 N ATOM 307 CA TYR A 23 4.014 3.401 -14.737 1.00 0.00 C ATOM 308 C TYR A 23 2.500 3.342 -14.554 1.00 0.00 C ATOM 309 O TYR A 23 1.941 2.288 -14.255 1.00 0.00 O ATOM 310 CB TYR A 23 4.697 3.557 -13.378 1.00 0.00 C ATOM 311 CG TYR A 23 6.164 3.909 -13.475 1.00 0.00 C ATOM 312 CD1 TYR A 23 7.000 3.249 -14.368 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.715 4.901 -12.673 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.341 3.567 -14.459 1.00 0.00 C ATOM 315 CE2 TYR A 23 8.055 5.227 -12.759 1.00 0.00 C ATOM 316 CZ TYR A 23 8.864 4.557 -13.653 1.00 0.00 C ATOM 317 OH TYR A 23 10.199 4.878 -13.740 1.00 0.00 O ATOM 0 H TYR A 23 4.942 5.230 -15.174 1.00 0.00 H new ATOM 0 HA TYR A 23 4.343 2.469 -15.197 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.183 4.332 -12.809 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.591 2.627 -12.819 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.594 2.474 -15.002 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.085 5.426 -11.970 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.977 3.043 -15.157 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.467 6.002 -12.130 1.00 0.00 H new ATOM 0 HH TYR A 23 10.405 5.596 -13.105 1.00 0.00 H new ATOM 327 N MET A 24 1.844 4.483 -14.738 1.00 0.00 N ATOM 328 CA MET A 24 0.394 4.562 -14.595 1.00 0.00 C ATOM 329 C MET A 24 -0.302 3.686 -15.631 1.00 0.00 C ATOM 330 O MET A 24 -1.256 2.974 -15.316 1.00 0.00 O ATOM 331 CB MET A 24 -0.076 6.011 -14.736 1.00 0.00 C ATOM 332 CG MET A 24 0.255 6.877 -13.532 1.00 0.00 C ATOM 333 SD MET A 24 1.891 7.627 -13.644 1.00 0.00 S ATOM 334 CE MET A 24 2.809 6.615 -12.486 1.00 0.00 C ATOM 0 H MET A 24 2.292 5.365 -14.986 1.00 0.00 H new ATOM 0 HA MET A 24 0.131 4.198 -13.602 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.381 6.448 -15.624 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.154 6.021 -14.895 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.495 7.663 -13.437 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.198 6.272 -12.627 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.848 6.545 -12.808 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.766 7.066 -11.495 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.373 5.617 -12.450 1.00 0.00 H new ATOM 344 N TYR A 25 0.180 3.743 -16.868 1.00 0.00 N ATOM 345 CA TYR A 25 -0.399 2.957 -17.951 1.00 0.00 C ATOM 346 C TYR A 25 -0.168 1.466 -17.725 1.00 0.00 C ATOM 347 O TYR A 25 -0.745 0.625 -18.415 1.00 0.00 O ATOM 348 CB TYR A 25 0.200 3.380 -19.293 1.00 0.00 C ATOM 349 CG TYR A 25 -0.401 4.650 -19.851 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.407 5.824 -19.107 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.965 4.677 -21.121 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.956 6.987 -19.613 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.514 5.835 -21.634 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.508 6.987 -20.877 1.00 0.00 C ATOM 355 OH TYR A 25 -2.056 8.143 -21.384 1.00 0.00 O ATOM 0 H TYR A 25 0.970 4.325 -17.145 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.473 3.142 -17.966 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.275 3.518 -19.174 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.060 2.574 -20.014 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.025 5.827 -18.117 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.974 3.776 -21.717 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.953 7.891 -19.022 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.946 5.838 -22.624 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.401 7.974 -22.286 1.00 0.00 H new ATOM 365 N SER A 26 0.681 1.146 -16.754 1.00 0.00 N ATOM 366 CA SER A 26 0.993 -0.244 -16.438 1.00 0.00 C ATOM 367 C SER A 26 -0.027 -0.820 -15.460 1.00 0.00 C ATOM 368 O SER A 26 0.299 -1.679 -14.640 1.00 0.00 O ATOM 369 CB SER A 26 2.400 -0.351 -15.848 1.00 0.00 C ATOM 370 OG SER A 26 2.969 -1.621 -16.115 1.00 0.00 O ATOM 0 H SER A 26 1.165 1.830 -16.172 1.00 0.00 H new ATOM 0 HA SER A 26 0.950 -0.820 -17.362 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.034 0.430 -16.267 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.360 -0.186 -14.771 1.00 0.00 H new ATOM 0 HG SER A 26 3.869 -1.664 -15.729 1.00 0.00 H new ATOM 376 N HIS A 27 -1.264 -0.342 -15.554 1.00 0.00 N ATOM 377 CA HIS A 27 -2.333 -0.809 -14.679 1.00 0.00 C ATOM 378 C HIS A 27 -1.941 -0.655 -13.213 1.00 0.00 C ATOM 379 O HIS A 27 -1.996 -1.612 -12.440 1.00 0.00 O ATOM 380 CB HIS A 27 -2.663 -2.272 -14.979 1.00 0.00 C ATOM 381 CG HIS A 27 -3.632 -2.447 -16.108 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.347 -3.608 -16.313 1.00 0.00 N ATOM 383 CD2 HIS A 27 -4.004 -1.599 -17.096 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.115 -3.468 -17.379 1.00 0.00 C ATOM 385 NE2 HIS A 27 -4.926 -2.257 -17.872 1.00 0.00 N ATOM 0 H HIS A 27 -1.551 0.368 -16.227 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.216 -0.198 -14.867 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.741 -2.803 -15.217 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.075 -2.734 -14.082 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.643 -0.592 -17.246 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.783 -4.216 -17.779 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.390 -1.873 -18.695 1.00 0.00 H new ATOM 393 N CYS A 28 -1.543 0.556 -12.836 1.00 0.00 N ATOM 394 CA CYS A 28 -1.141 0.836 -11.463 1.00 0.00 C ATOM 395 C CYS A 28 -2.073 1.859 -10.821 1.00 0.00 C ATOM 396 O CYS A 28 -2.140 1.972 -9.597 1.00 0.00 O ATOM 397 CB CYS A 28 0.300 1.349 -11.427 1.00 0.00 C ATOM 398 SG CYS A 28 1.246 0.808 -9.966 1.00 0.00 S ATOM 0 H CYS A 28 -1.490 1.359 -13.463 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.204 -0.092 -10.895 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.817 1.013 -12.326 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.287 2.439 -11.455 1.00 0.00 H new ATOM 403 N PHE A 29 -2.791 2.604 -11.656 1.00 0.00 N ATOM 404 CA PHE A 29 -3.719 3.618 -11.170 1.00 0.00 C ATOM 405 C PHE A 29 -5.150 3.289 -11.585 1.00 0.00 C ATOM 406 O PHE A 29 -6.107 3.698 -10.929 1.00 0.00 O ATOM 407 CB PHE A 29 -3.325 4.997 -11.705 1.00 0.00 C ATOM 408 CG PHE A 29 -2.194 5.633 -10.950 1.00 0.00 C ATOM 409 CD1 PHE A 29 -0.987 4.969 -10.797 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.336 6.893 -10.393 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.056 5.552 -10.101 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.297 7.481 -9.697 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.099 6.810 -9.552 1.00 0.00 C ATOM 0 H PHE A 29 -2.748 2.524 -12.672 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.669 3.630 -10.081 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.044 4.904 -12.754 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.193 5.655 -11.665 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.860 3.986 -11.226 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.271 7.423 -10.504 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.991 5.024 -9.987 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.422 8.464 -9.267 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.715 7.268 -9.010 1.00 0.00 H new ATOM 423 N GLY A 30 -5.287 2.546 -12.679 1.00 0.00 N ATOM 424 CA GLY A 30 -6.604 2.174 -13.163 1.00 0.00 C ATOM 425 C GLY A 30 -7.204 3.226 -14.075 1.00 0.00 C ATOM 426 O GLY A 30 -8.423 3.388 -14.129 1.00 0.00 O ATOM 0 H GLY A 30 -4.510 2.195 -13.239 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.537 1.228 -13.700 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.268 2.012 -12.314 1.00 0.00 H new