USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0577) USER MOD Single : A 10 HIS : no HD1:sc= -0.125 K(o=-0.13,f=-0.69) USER MOD Single : A 12 LYS NZ :NH3+ -147:sc= 1.06 (180deg=-2.34!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00132 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 30:sc= -1.8! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 3.364 2.922 0.257 1.00 0.00 N ATOM 59 CA TYR A 5 3.644 1.759 1.090 1.00 0.00 C ATOM 60 C TYR A 5 3.058 0.492 0.488 1.00 0.00 C ATOM 61 O TYR A 5 1.995 0.521 -0.135 1.00 0.00 O ATOM 62 CB TYR A 5 3.048 1.927 2.494 1.00 0.00 C ATOM 63 CG TYR A 5 3.568 3.110 3.279 1.00 0.00 C ATOM 64 CD1 TYR A 5 3.030 4.378 3.103 1.00 0.00 C ATOM 65 CD2 TYR A 5 4.593 2.954 4.202 1.00 0.00 C ATOM 66 CE1 TYR A 5 3.496 5.457 3.826 1.00 0.00 C ATOM 67 CE2 TYR A 5 5.068 4.029 4.928 1.00 0.00 C ATOM 68 CZ TYR A 5 4.515 5.278 4.737 1.00 0.00 C ATOM 69 OH TYR A 5 4.980 6.350 5.462 1.00 0.00 O ATOM 0 HA TYR A 5 4.729 1.676 1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.966 2.020 2.403 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.243 1.019 3.065 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.233 4.522 2.388 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.026 1.977 4.355 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.065 6.436 3.679 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.868 3.892 5.641 1.00 0.00 H new ATOM 0 HH TYR A 5 5.698 6.054 6.060 1.00 0.00 H new ATOM 79 N CYS A 6 3.737 -0.624 0.710 1.00 0.00 N ATOM 80 CA CYS A 6 3.262 -1.911 0.231 1.00 0.00 C ATOM 81 C CYS A 6 2.183 -2.425 1.166 1.00 0.00 C ATOM 82 O CYS A 6 2.355 -2.445 2.388 1.00 0.00 O ATOM 83 CB CYS A 6 4.393 -2.932 0.157 1.00 0.00 C ATOM 84 SG CYS A 6 5.666 -2.562 -1.089 1.00 0.00 S ATOM 0 H CYS A 6 4.620 -0.663 1.220 1.00 0.00 H new ATOM 0 HA CYS A 6 2.862 -1.774 -0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.869 -2.999 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.967 -3.912 -0.058 1.00 0.00 H new ATOM 89 N ARG A 7 1.075 -2.835 0.595 1.00 0.00 N ATOM 90 CA ARG A 7 -0.040 -3.346 1.369 1.00 0.00 C ATOM 91 C ARG A 7 -0.397 -4.742 0.893 1.00 0.00 C ATOM 92 O ARG A 7 -0.292 -5.045 -0.292 1.00 0.00 O ATOM 93 CB ARG A 7 -1.250 -2.422 1.250 1.00 0.00 C ATOM 94 CG ARG A 7 -0.950 -0.966 1.572 1.00 0.00 C ATOM 95 CD ARG A 7 -0.421 -0.803 2.985 1.00 0.00 C ATOM 96 NE ARG A 7 -0.328 0.601 3.370 1.00 0.00 N ATOM 97 CZ ARG A 7 0.313 1.039 4.449 1.00 0.00 C ATOM 98 NH1 ARG A 7 0.953 0.184 5.240 1.00 0.00 N ATOM 99 NH2 ARG A 7 0.324 2.333 4.728 1.00 0.00 N ATOM 0 H ARG A 7 0.918 -2.826 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 7 0.253 -3.388 2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.644 -2.485 0.236 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.033 -2.778 1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.219 -0.579 0.862 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.856 -0.372 1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.075 -1.328 3.681 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.563 -1.267 3.061 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.784 1.291 2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.953 -0.812 5.020 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.444 0.524 6.067 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.159 2.991 4.116 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.815 2.672 5.555 1.00 0.00 H new ATOM 113 N LYS A 8 -0.803 -5.589 1.818 1.00 0.00 N ATOM 114 CA LYS A 8 -1.161 -6.956 1.478 1.00 0.00 C ATOM 115 C LYS A 8 -2.646 -7.081 1.162 1.00 0.00 C ATOM 116 O LYS A 8 -3.503 -6.760 1.988 1.00 0.00 O ATOM 117 CB LYS A 8 -0.769 -7.921 2.607 1.00 0.00 C ATOM 118 CG LYS A 8 -1.244 -7.495 3.990 1.00 0.00 C ATOM 119 CD LYS A 8 -0.991 -8.578 5.029 1.00 0.00 C ATOM 120 CE LYS A 8 0.490 -8.901 5.171 1.00 0.00 C ATOM 121 NZ LYS A 8 1.268 -7.747 5.703 1.00 0.00 N ATOM 0 H LYS A 8 -0.894 -5.358 2.807 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.604 -7.227 0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.176 -8.907 2.384 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.316 -8.021 2.623 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.731 -6.580 4.285 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.309 -7.266 3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.385 -8.254 5.992 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.533 -9.481 4.750 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.612 -9.757 5.835 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.892 -9.192 4.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.245 -8.046 5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.272 -6.979 5.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.830 -7.409 6.584 1.00 0.00 H new ATOM 135 N GLY A 9 -2.937 -7.563 -0.037 1.00 0.00 N ATOM 136 CA GLY A 9 -4.313 -7.753 -0.466 1.00 0.00 C ATOM 137 C GLY A 9 -5.028 -6.470 -0.848 1.00 0.00 C ATOM 138 O GLY A 9 -5.763 -6.441 -1.830 1.00 0.00 O ATOM 0 H GLY A 9 -2.238 -7.830 -0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.325 -8.431 -1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.868 -8.240 0.336 1.00 0.00 H new ATOM 142 N HIS A 10 -4.833 -5.417 -0.068 1.00 0.00 N ATOM 143 CA HIS A 10 -5.487 -4.140 -0.334 1.00 0.00 C ATOM 144 C HIS A 10 -4.839 -3.012 0.441 1.00 0.00 C ATOM 145 O HIS A 10 -4.250 -3.226 1.500 1.00 0.00 O ATOM 146 CB HIS A 10 -6.978 -4.191 0.020 1.00 0.00 C ATOM 147 CG HIS A 10 -7.254 -4.532 1.458 1.00 0.00 C ATOM 148 ND1 HIS A 10 -6.932 -5.748 2.024 1.00 0.00 N ATOM 149 CD2 HIS A 10 -7.808 -3.797 2.451 1.00 0.00 C ATOM 150 CE1 HIS A 10 -7.275 -5.746 3.297 1.00 0.00 C ATOM 151 NE2 HIS A 10 -7.809 -4.574 3.585 1.00 0.00 N ATOM 0 H HIS A 10 -4.229 -5.419 0.754 1.00 0.00 H new ATOM 0 HA HIS A 10 -5.376 -3.951 -1.402 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.428 -3.224 -0.206 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.467 -4.927 -0.618 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.180 -2.787 2.368 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.141 -6.565 3.988 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.164 -4.291 4.498 1.00 0.00 H new ATOM 160 N CYS A 11 -4.979 -1.819 -0.099 1.00 0.00 N ATOM 161 CA CYS A 11 -4.437 -0.609 0.507 1.00 0.00 C ATOM 162 C CYS A 11 -5.286 -0.179 1.693 1.00 0.00 C ATOM 163 O CYS A 11 -6.434 -0.619 1.835 1.00 0.00 O ATOM 164 CB CYS A 11 -4.412 0.521 -0.521 1.00 0.00 C ATOM 165 SG CYS A 11 -3.912 -0.012 -2.189 1.00 0.00 S ATOM 0 H CYS A 11 -5.474 -1.655 -0.976 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.424 -0.822 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.403 0.972 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.728 1.297 -0.177 1.00 0.00 H new ATOM 170 N LYS A 12 -4.748 0.704 2.523 1.00 0.00 N ATOM 171 CA LYS A 12 -5.505 1.210 3.654 1.00 0.00 C ATOM 172 C LYS A 12 -6.495 2.234 3.120 1.00 0.00 C ATOM 173 O LYS A 12 -6.246 2.833 2.071 1.00 0.00 O ATOM 174 CB LYS A 12 -4.593 1.825 4.734 1.00 0.00 C ATOM 175 CG LYS A 12 -4.310 3.313 4.564 1.00 0.00 C ATOM 176 CD LYS A 12 -3.465 3.851 5.712 1.00 0.00 C ATOM 177 CE LYS A 12 -3.287 5.363 5.634 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.439 5.782 4.482 1.00 0.00 N ATOM 0 H LYS A 12 -3.804 1.079 2.435 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.030 0.388 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.052 1.667 5.710 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.645 1.288 4.737 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.793 3.481 3.619 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.251 3.861 4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.935 3.590 6.660 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.487 3.370 5.698 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.265 5.836 5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.837 5.720 6.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.897 6.631 4.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.782 5.014 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.045 5.994 3.664 1.00 0.00 H new ATOM 192 N ARG A 13 -7.614 2.416 3.812 1.00 0.00 N ATOM 193 CA ARG A 13 -8.641 3.359 3.374 1.00 0.00 C ATOM 194 C ARG A 13 -8.045 4.731 3.071 1.00 0.00 C ATOM 195 O ARG A 13 -7.745 5.504 3.979 1.00 0.00 O ATOM 196 CB ARG A 13 -9.734 3.492 4.439 1.00 0.00 C ATOM 197 CG ARG A 13 -10.632 2.271 4.556 1.00 0.00 C ATOM 198 CD ARG A 13 -11.444 2.056 3.284 1.00 0.00 C ATOM 199 NE ARG A 13 -12.384 0.938 3.402 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.472 0.941 4.183 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.784 2.019 4.899 1.00 0.00 N ATOM 202 NH2 ARG A 13 -14.253 -0.134 4.236 1.00 0.00 N ATOM 0 H ARG A 13 -7.835 1.924 4.678 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.079 2.967 2.456 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -9.265 3.680 5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.349 4.362 4.208 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.025 1.388 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.306 2.393 5.404 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.995 2.967 3.050 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.766 1.870 2.451 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.197 0.100 2.852 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.193 2.849 4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.614 2.015 5.492 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.023 -0.959 3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.082 -0.133 4.830 1.00 0.00 H new ATOM 216 N GLY A 14 -7.869 5.022 1.786 1.00 0.00 N ATOM 217 CA GLY A 14 -7.310 6.294 1.395 1.00 0.00 C ATOM 218 C GLY A 14 -6.162 6.177 0.410 1.00 0.00 C ATOM 219 O GLY A 14 -5.949 7.083 -0.401 1.00 0.00 O ATOM 0 H GLY A 14 -8.104 4.399 1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.096 6.906 0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.962 6.817 2.285 1.00 0.00 H new ATOM 223 N GLU A 15 -5.406 5.088 0.481 1.00 0.00 N ATOM 224 CA GLU A 15 -4.270 4.903 -0.406 1.00 0.00 C ATOM 225 C GLU A 15 -4.691 4.420 -1.776 1.00 0.00 C ATOM 226 O GLU A 15 -5.489 3.496 -1.917 1.00 0.00 O ATOM 227 CB GLU A 15 -3.268 3.943 0.220 1.00 0.00 C ATOM 228 CG GLU A 15 -2.790 4.430 1.566 1.00 0.00 C ATOM 229 CD GLU A 15 -1.936 3.429 2.309 1.00 0.00 C ATOM 230 OE1 GLU A 15 -2.167 2.214 2.167 1.00 0.00 O ATOM 231 OE2 GLU A 15 -1.071 3.867 3.100 1.00 0.00 O ATOM 0 H GLU A 15 -5.560 4.325 1.140 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.795 5.875 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.727 2.960 0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.414 3.823 -0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.220 5.349 1.428 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.655 4.681 2.179 1.00 0.00 H new ATOM 238 N ARG A 16 -4.129 5.061 -2.779 1.00 0.00 N ATOM 239 CA ARG A 16 -4.408 4.715 -4.167 1.00 0.00 C ATOM 240 C ARG A 16 -3.353 3.751 -4.692 1.00 0.00 C ATOM 241 O ARG A 16 -2.158 3.956 -4.482 1.00 0.00 O ATOM 242 CB ARG A 16 -4.461 5.974 -5.037 1.00 0.00 C ATOM 243 CG ARG A 16 -5.868 6.517 -5.242 1.00 0.00 C ATOM 244 CD ARG A 16 -6.547 6.856 -3.923 1.00 0.00 C ATOM 245 NE ARG A 16 -7.959 7.194 -4.110 1.00 0.00 N ATOM 246 CZ ARG A 16 -8.798 7.488 -3.117 1.00 0.00 C ATOM 247 NH1 ARG A 16 -8.363 7.519 -1.860 1.00 0.00 N ATOM 248 NH2 ARG A 16 -10.074 7.753 -3.381 1.00 0.00 N ATOM 0 H ARG A 16 -3.470 5.831 -2.663 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.381 4.227 -4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.846 6.748 -4.578 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.022 5.752 -6.009 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.825 7.409 -5.867 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.466 5.780 -5.779 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.463 6.009 -3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.032 7.694 -3.454 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.325 7.205 -5.062 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.385 7.317 -1.654 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.008 7.744 -1.103 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.411 7.731 -4.344 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.716 7.978 -2.621 1.00 0.00 H new ATOM 262 N VAL A 17 -3.799 2.697 -5.362 1.00 0.00 N ATOM 263 CA VAL A 17 -2.891 1.694 -5.907 1.00 0.00 C ATOM 264 C VAL A 17 -1.990 2.296 -6.975 1.00 0.00 C ATOM 265 O VAL A 17 -2.457 2.796 -7.999 1.00 0.00 O ATOM 266 CB VAL A 17 -3.661 0.502 -6.519 1.00 0.00 C ATOM 267 CG1 VAL A 17 -2.702 -0.606 -6.932 1.00 0.00 C ATOM 268 CG2 VAL A 17 -4.705 -0.027 -5.546 1.00 0.00 C ATOM 0 H VAL A 17 -4.786 2.513 -5.542 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.284 1.336 -5.075 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.177 0.857 -7.411 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.266 -1.435 -7.360 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.001 -0.223 -7.674 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.151 -0.955 -6.058 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.233 -0.865 -6.000 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.214 -0.360 -4.631 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.416 0.765 -5.309 1.00 0.00 H new ATOM 278 N ARG A 18 -0.694 2.227 -6.732 1.00 0.00 N ATOM 279 CA ARG A 18 0.288 2.739 -7.664 1.00 0.00 C ATOM 280 C ARG A 18 0.806 1.601 -8.523 1.00 0.00 C ATOM 281 O ARG A 18 1.089 1.779 -9.710 1.00 0.00 O ATOM 282 CB ARG A 18 1.442 3.418 -6.922 1.00 0.00 C ATOM 283 CG ARG A 18 2.489 4.052 -7.835 1.00 0.00 C ATOM 284 CD ARG A 18 1.894 5.144 -8.719 1.00 0.00 C ATOM 285 NE ARG A 18 1.076 4.593 -9.802 1.00 0.00 N ATOM 286 CZ ARG A 18 0.325 5.327 -10.622 1.00 0.00 C ATOM 287 NH1 ARG A 18 0.284 6.649 -10.487 1.00 0.00 N ATOM 288 NH2 ARG A 18 -0.390 4.732 -11.571 1.00 0.00 N ATOM 0 H ARG A 18 -0.296 1.816 -5.887 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.184 3.487 -8.301 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.034 4.188 -6.267 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.931 2.682 -6.284 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.291 4.474 -7.229 1.00 0.00 H new ATOM 0 HG3 ARG A 18 2.936 3.281 -8.463 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.285 5.811 -8.109 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.699 5.745 -9.143 1.00 0.00 H new ATOM 0 HE ARG A 18 1.082 3.582 -9.937 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.828 7.104 -9.754 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.292 7.208 -11.116 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.363 3.717 -11.670 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.966 5.290 -12.201 1.00 0.00 H new ATOM 302 N GLY A 19 0.918 0.434 -7.911 1.00 0.00 N ATOM 303 CA GLY A 19 1.395 -0.735 -8.618 1.00 0.00 C ATOM 304 C GLY A 19 1.445 -1.958 -7.735 1.00 0.00 C ATOM 305 O GLY A 19 0.743 -2.035 -6.730 1.00 0.00 O ATOM 0 H GLY A 19 0.686 0.274 -6.931 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.745 -0.932 -9.471 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.390 -0.536 -9.015 1.00 0.00 H new ATOM 309 N THR A 20 2.275 -2.912 -8.107 1.00 0.00 N ATOM 310 CA THR A 20 2.425 -4.145 -7.352 1.00 0.00 C ATOM 311 C THR A 20 3.779 -4.200 -6.652 1.00 0.00 C ATOM 312 O THR A 20 4.785 -3.756 -7.201 1.00 0.00 O ATOM 313 CB THR A 20 2.275 -5.370 -8.270 1.00 0.00 C ATOM 314 OG1 THR A 20 3.021 -5.163 -9.477 1.00 0.00 O ATOM 315 CG2 THR A 20 0.812 -5.622 -8.606 1.00 0.00 C ATOM 0 H THR A 20 2.864 -2.857 -8.938 1.00 0.00 H new ATOM 0 HA THR A 20 1.638 -4.163 -6.599 1.00 0.00 H new ATOM 0 HB THR A 20 2.662 -6.244 -7.745 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.925 -5.946 -10.059 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.733 -6.493 -9.256 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.254 -5.803 -7.687 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.400 -4.751 -9.115 1.00 0.00 H new ATOM 323 N CYS A 21 3.798 -4.754 -5.449 1.00 0.00 N ATOM 324 CA CYS A 21 5.031 -4.878 -4.683 1.00 0.00 C ATOM 325 C CYS A 21 5.606 -6.272 -4.833 1.00 0.00 C ATOM 326 O CYS A 21 6.816 -6.460 -4.929 1.00 0.00 O ATOM 327 CB CYS A 21 4.780 -4.566 -3.210 1.00 0.00 C ATOM 328 SG CYS A 21 4.672 -2.785 -2.844 1.00 0.00 S ATOM 0 H CYS A 21 2.972 -5.126 -4.980 1.00 0.00 H new ATOM 0 HA CYS A 21 5.752 -4.158 -5.071 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.853 -5.048 -2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.582 -5.002 -2.614 1.00 0.00 H new ATOM 333 N GLY A 22 4.720 -7.246 -4.857 1.00 0.00 N ATOM 334 CA GLY A 22 5.127 -8.620 -5.000 1.00 0.00 C ATOM 335 C GLY A 22 3.963 -9.557 -4.814 1.00 0.00 C ATOM 336 O GLY A 22 2.806 -9.153 -4.966 1.00 0.00 O ATOM 0 H GLY A 22 3.713 -7.107 -4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.564 -8.771 -5.987 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.902 -8.850 -4.269 1.00 0.00 H new ATOM 340 N ILE A 23 4.259 -10.801 -4.475 1.00 0.00 N ATOM 341 CA ILE A 23 3.225 -11.796 -4.263 1.00 0.00 C ATOM 342 C ILE A 23 2.327 -11.390 -3.100 1.00 0.00 C ATOM 343 O ILE A 23 2.748 -11.421 -1.946 1.00 0.00 O ATOM 344 CB ILE A 23 3.815 -13.207 -3.990 1.00 0.00 C ATOM 345 CG1 ILE A 23 4.645 -13.704 -5.184 1.00 0.00 C ATOM 346 CG2 ILE A 23 2.705 -14.202 -3.679 1.00 0.00 C ATOM 347 CD1 ILE A 23 6.051 -13.139 -5.245 1.00 0.00 C ATOM 0 H ILE A 23 5.210 -11.145 -4.341 1.00 0.00 H new ATOM 0 HA ILE A 23 2.641 -11.847 -5.182 1.00 0.00 H new ATOM 0 HB ILE A 23 4.473 -13.128 -3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.705 -14.792 -5.143 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.123 -13.448 -6.106 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.139 -15.184 -3.491 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.157 -13.872 -2.796 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.023 -14.263 -4.527 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.567 -13.541 -6.117 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.004 -12.053 -5.320 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.594 -13.417 -4.342 1.00 0.00 H new ATOM 359 N ARG A 24 1.091 -11.018 -3.434 1.00 0.00 N ATOM 360 CA ARG A 24 0.082 -10.603 -2.457 1.00 0.00 C ATOM 361 C ARG A 24 0.356 -9.216 -1.866 1.00 0.00 C ATOM 362 O ARG A 24 -0.214 -8.869 -0.829 1.00 0.00 O ATOM 363 CB ARG A 24 -0.039 -11.634 -1.324 1.00 0.00 C ATOM 364 CG ARG A 24 -0.590 -12.978 -1.777 1.00 0.00 C ATOM 365 CD ARG A 24 -0.576 -14.002 -0.650 1.00 0.00 C ATOM 366 NE ARG A 24 -1.515 -13.668 0.428 1.00 0.00 N ATOM 367 CZ ARG A 24 -2.844 -13.771 0.330 1.00 0.00 C ATOM 368 NH1 ARG A 24 -3.403 -14.237 -0.785 1.00 0.00 N ATOM 369 NH2 ARG A 24 -3.615 -13.422 1.356 1.00 0.00 N ATOM 0 H ARG A 24 0.758 -10.996 -4.398 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.860 -10.544 -3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.943 -11.786 -0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.685 -11.230 -0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.610 -12.850 -2.139 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.001 -13.350 -2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.825 -14.984 -1.053 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.432 -14.072 -0.240 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.127 -13.335 1.311 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.816 -14.518 -1.571 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.418 -14.313 -0.853 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.192 -13.076 2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.629 -13.500 1.282 1.00 0.00 H new ATOM 383 N PHE A 25 1.192 -8.403 -2.518 1.00 0.00 N ATOM 384 CA PHE A 25 1.463 -7.066 -2.014 1.00 0.00 C ATOM 385 C PHE A 25 1.374 -6.053 -3.135 1.00 0.00 C ATOM 386 O PHE A 25 1.921 -6.256 -4.219 1.00 0.00 O ATOM 387 CB PHE A 25 2.834 -6.980 -1.337 1.00 0.00 C ATOM 388 CG PHE A 25 2.929 -7.765 -0.057 1.00 0.00 C ATOM 389 CD1 PHE A 25 3.129 -9.134 -0.081 1.00 0.00 C ATOM 390 CD2 PHE A 25 2.812 -7.130 1.167 1.00 0.00 C ATOM 391 CE1 PHE A 25 3.208 -9.858 1.090 1.00 0.00 C ATOM 392 CE2 PHE A 25 2.889 -7.850 2.346 1.00 0.00 C ATOM 393 CZ PHE A 25 3.087 -9.216 2.305 1.00 0.00 C ATOM 0 H PHE A 25 1.682 -8.646 -3.379 1.00 0.00 H new ATOM 0 HA PHE A 25 0.706 -6.840 -1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.594 -7.340 -2.030 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.061 -5.934 -1.129 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.224 -9.642 -1.029 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.659 -6.061 1.202 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.364 -10.926 1.056 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.794 -7.345 3.296 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.147 -9.781 3.223 1.00 0.00 H new ATOM 403 N LEU A 26 0.680 -4.968 -2.863 1.00 0.00 N ATOM 404 CA LEU A 26 0.498 -3.899 -3.829 1.00 0.00 C ATOM 405 C LEU A 26 1.096 -2.612 -3.285 1.00 0.00 C ATOM 406 O LEU A 26 1.004 -2.332 -2.093 1.00 0.00 O ATOM 407 CB LEU A 26 -0.986 -3.678 -4.151 1.00 0.00 C ATOM 408 CG LEU A 26 -1.726 -4.873 -4.770 1.00 0.00 C ATOM 409 CD1 LEU A 26 -2.153 -5.869 -3.699 1.00 0.00 C ATOM 410 CD2 LEU A 26 -2.934 -4.393 -5.560 1.00 0.00 C ATOM 0 H LEU A 26 0.225 -4.800 -1.966 1.00 0.00 H new ATOM 0 HA LEU A 26 1.005 -4.187 -4.750 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.499 -3.395 -3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.067 -2.832 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.041 -5.382 -5.448 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.674 -6.704 -4.166 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.272 -6.239 -3.174 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.818 -5.377 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.449 -5.250 -5.993 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.614 -3.858 -4.896 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.606 -3.726 -6.357 1.00 0.00 H new ATOM 422 N TYR A 27 1.697 -1.835 -4.160 1.00 0.00 N ATOM 423 CA TYR A 27 2.297 -0.574 -3.774 1.00 0.00 C ATOM 424 C TYR A 27 1.237 0.503 -3.858 1.00 0.00 C ATOM 425 O TYR A 27 0.785 0.855 -4.948 1.00 0.00 O ATOM 426 CB TYR A 27 3.466 -0.250 -4.703 1.00 0.00 C ATOM 427 CG TYR A 27 4.473 0.729 -4.138 1.00 0.00 C ATOM 428 CD1 TYR A 27 4.897 0.636 -2.818 1.00 0.00 C ATOM 429 CD2 TYR A 27 5.015 1.732 -4.931 1.00 0.00 C ATOM 430 CE1 TYR A 27 5.832 1.515 -2.305 1.00 0.00 C ATOM 431 CE2 TYR A 27 5.949 2.616 -4.426 1.00 0.00 C ATOM 432 CZ TYR A 27 6.355 2.503 -3.113 1.00 0.00 C ATOM 433 OH TYR A 27 7.284 3.381 -2.604 1.00 0.00 O ATOM 0 H TYR A 27 1.784 -2.056 -5.152 1.00 0.00 H new ATOM 0 HA TYR A 27 2.680 -0.632 -2.755 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.982 -1.177 -4.952 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.070 0.154 -5.635 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.489 -0.136 -2.182 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.701 1.823 -5.960 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.151 1.429 -1.277 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.359 3.391 -5.056 1.00 0.00 H new ATOM 0 HH TYR A 27 7.553 4.014 -3.302 1.00 0.00 H new ATOM 443 N CYS A 28 0.820 0.993 -2.713 1.00 0.00 N ATOM 444 CA CYS A 28 -0.220 2.008 -2.661 1.00 0.00 C ATOM 445 C CYS A 28 0.314 3.327 -2.138 1.00 0.00 C ATOM 446 O CYS A 28 1.041 3.369 -1.146 1.00 0.00 O ATOM 447 CB CYS A 28 -1.378 1.552 -1.776 1.00 0.00 C ATOM 448 SG CYS A 28 -1.899 -0.169 -2.055 1.00 0.00 S ATOM 0 H CYS A 28 1.182 0.709 -1.803 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.575 2.153 -3.681 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.089 1.667 -0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.231 2.210 -1.945 1.00 0.00 H new ATOM 453 N CYS A 29 -0.074 4.399 -2.794 1.00 0.00 N ATOM 454 CA CYS A 29 0.331 5.728 -2.390 1.00 0.00 C ATOM 455 C CYS A 29 -0.854 6.434 -1.752 1.00 0.00 C ATOM 456 O CYS A 29 -1.900 6.595 -2.383 1.00 0.00 O ATOM 457 CB CYS A 29 0.838 6.524 -3.591 1.00 0.00 C ATOM 458 SG CYS A 29 2.141 5.675 -4.543 1.00 0.00 S ATOM 0 H CYS A 29 -0.675 4.375 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 29 1.144 5.653 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.001 6.738 -4.253 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.222 7.483 -3.243 1.00 0.00 H new ATOM 0 HG CYS A 29 1.975 4.389 -4.454 1.00 0.00 H new ATOM 463 N PRO A 30 -0.721 6.850 -0.489 1.00 0.00 N ATOM 464 CA PRO A 30 -1.794 7.533 0.229 1.00 0.00 C ATOM 465 C PRO A 30 -2.174 8.837 -0.447 1.00 0.00 C ATOM 466 O PRO A 30 -1.314 9.546 -0.965 1.00 0.00 O ATOM 467 CB PRO A 30 -1.200 7.802 1.611 1.00 0.00 C ATOM 468 CG PRO A 30 -0.068 6.840 1.731 1.00 0.00 C ATOM 469 CD PRO A 30 0.477 6.686 0.345 1.00 0.00 C ATOM 0 HA PRO A 30 -2.707 6.939 0.263 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.855 8.832 1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.939 7.644 2.397 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.695 7.215 2.413 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.407 5.883 2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.233 7.438 0.121 1.00 0.00 H new ATOM 0 HD3 PRO A 30 0.943 5.712 0.198 1.00 0.00 H new