USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 VAL N :NH3+ -160:sc= -0.0561 (180deg=-0.538) USER MOD Single : A 2 GLN : amide:sc= 0.402 X(o=0.4,f=-0.011) USER MOD Single : A 5 HIS : no HD1:sc= -0.235 X(o=-0.24,f=-0.28) USER MOD Single : A 8 TYR OH : rot 4:sc= 1.5 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -2:sc= 0.972 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.194 -6.369 -2.542 1.00 0.00 N ATOM 2 CA VAL A 1 -5.276 -5.569 -1.307 1.00 0.00 C ATOM 3 C VAL A 1 -4.804 -6.405 -0.114 1.00 0.00 C ATOM 4 O VAL A 1 -5.610 -7.035 0.569 1.00 0.00 O ATOM 5 CB VAL A 1 -6.691 -4.985 -1.107 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.764 -4.085 0.135 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.118 -4.147 -2.321 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.181 -5.735 -3.366 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.324 -6.938 -2.530 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.019 -6.999 -2.603 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.609 -4.711 -1.392 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.359 -5.837 -0.981 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.776 -3.693 0.241 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -6.504 -4.665 1.021 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -6.064 -3.257 0.026 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.118 -3.748 -2.154 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.417 -3.324 -2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.122 -4.774 -3.213 1.00 0.00 H new ATOM 19 N GLN A 2 -3.486 -6.417 0.121 1.00 0.00 N ATOM 20 CA GLN A 2 -2.861 -7.137 1.223 1.00 0.00 C ATOM 21 C GLN A 2 -2.939 -6.289 2.490 1.00 0.00 C ATOM 22 O GLN A 2 -3.395 -6.755 3.533 1.00 0.00 O ATOM 23 CB GLN A 2 -1.408 -7.476 0.849 1.00 0.00 C ATOM 24 CG GLN A 2 -0.601 -8.127 1.982 1.00 0.00 C ATOM 25 CD GLN A 2 -1.184 -9.465 2.432 1.00 0.00 C ATOM 26 OE1 GLN A 2 -0.766 -10.517 1.954 1.00 0.00 O ATOM 27 NE2 GLN A 2 -2.146 -9.435 3.357 1.00 0.00 N ATOM 0 H GLN A 2 -2.817 -5.916 -0.464 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.386 -8.073 1.414 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.413 -8.147 -0.010 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -0.902 -6.562 0.537 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.426 -8.277 1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.565 -7.447 2.833 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.467 -8.542 3.730 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.560 -10.305 3.691 1.00 0.00 H new ATOM 36 N CYS A 3 -2.478 -5.043 2.375 1.00 0.00 N ATOM 37 CA CYS A 3 -2.467 -4.040 3.431 1.00 0.00 C ATOM 38 C CYS A 3 -3.753 -3.203 3.333 1.00 0.00 C ATOM 39 O CYS A 3 -4.585 -3.487 2.473 1.00 0.00 O ATOM 40 CB CYS A 3 -1.184 -3.223 3.245 1.00 0.00 C ATOM 41 SG CYS A 3 0.324 -4.211 3.404 1.00 0.00 S ATOM 0 H CYS A 3 -2.085 -4.693 1.501 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.460 -4.468 4.433 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.200 -2.753 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.163 -2.420 3.982 1.00 0.00 H new ATOM 46 N PRO A 4 -3.968 -2.184 4.186 1.00 0.00 N ATOM 47 CA PRO A 4 -5.141 -1.325 4.097 1.00 0.00 C ATOM 48 C PRO A 4 -5.276 -0.643 2.733 1.00 0.00 C ATOM 49 O PRO A 4 -4.283 -0.410 2.046 1.00 0.00 O ATOM 50 CB PRO A 4 -4.985 -0.299 5.217 1.00 0.00 C ATOM 51 CG PRO A 4 -4.175 -1.063 6.261 1.00 0.00 C ATOM 52 CD PRO A 4 -3.206 -1.847 5.379 1.00 0.00 C ATOM 0 HA PRO A 4 -6.053 -1.912 4.204 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.465 0.596 4.876 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.950 0.023 5.609 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.656 -0.394 6.947 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.801 -1.719 6.867 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.328 -1.251 5.131 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.849 -2.744 5.885 1.00 0.00 H new ATOM 60 N HIS A 5 -6.522 -0.331 2.357 1.00 0.00 N ATOM 61 CA HIS A 5 -6.888 0.226 1.061 1.00 0.00 C ATOM 62 C HIS A 5 -6.037 1.441 0.676 1.00 0.00 C ATOM 63 O HIS A 5 -5.591 1.533 -0.465 1.00 0.00 O ATOM 64 CB HIS A 5 -8.383 0.575 1.055 1.00 0.00 C ATOM 65 CG HIS A 5 -8.747 1.693 2.001 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.935 2.998 1.571 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.884 1.739 3.368 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.158 3.749 2.662 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.137 3.040 3.792 1.00 0.00 N ATOM 0 H HIS A 5 -7.325 -0.466 2.971 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.689 -0.534 0.306 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.678 0.856 0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.956 -0.314 1.319 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.806 0.884 4.023 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.335 4.814 2.628 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.275 3.374 4.746 1.00 0.00 H new ATOM 77 N PHE A 6 -5.818 2.365 1.622 1.00 0.00 N ATOM 78 CA PHE A 6 -5.152 3.637 1.376 1.00 0.00 C ATOM 79 C PHE A 6 -3.745 3.472 0.799 1.00 0.00 C ATOM 80 O PHE A 6 -3.292 4.352 0.070 1.00 0.00 O ATOM 81 CB PHE A 6 -5.161 4.510 2.637 1.00 0.00 C ATOM 82 CG PHE A 6 -4.500 3.909 3.866 1.00 0.00 C ATOM 83 CD1 PHE A 6 -3.097 3.889 3.979 1.00 0.00 C ATOM 84 CD2 PHE A 6 -5.292 3.434 4.929 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.488 3.360 5.130 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.682 2.923 6.088 1.00 0.00 C ATOM 87 CZ PHE A 6 -3.280 2.877 6.185 1.00 0.00 C ATOM 0 H PHE A 6 -6.106 2.241 2.593 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.725 4.154 0.606 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.665 5.453 2.406 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.196 4.747 2.884 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.487 4.281 3.179 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.369 3.462 4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.411 3.325 5.203 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.291 2.565 6.905 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.812 2.471 7.070 1.00 0.00 H new ATOM 97 N CYS A 7 -3.065 2.356 1.095 1.00 0.00 N ATOM 98 CA CYS A 7 -1.767 2.028 0.516 1.00 0.00 C ATOM 99 C CYS A 7 -1.809 2.101 -1.012 1.00 0.00 C ATOM 100 O CYS A 7 -0.852 2.559 -1.631 1.00 0.00 O ATOM 101 CB CYS A 7 -1.332 0.627 0.961 1.00 0.00 C ATOM 102 SG CYS A 7 -1.110 0.407 2.745 1.00 0.00 S ATOM 0 H CYS A 7 -3.409 1.653 1.749 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.043 2.761 0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.074 -0.092 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.394 0.382 0.463 1.00 0.00 H new ATOM 107 N TYR A 8 -2.920 1.656 -1.609 1.00 0.00 N ATOM 108 CA TYR A 8 -3.074 1.496 -3.048 1.00 0.00 C ATOM 109 C TYR A 8 -3.821 2.678 -3.677 1.00 0.00 C ATOM 110 O TYR A 8 -3.862 2.776 -4.902 1.00 0.00 O ATOM 111 CB TYR A 8 -3.803 0.173 -3.315 1.00 0.00 C ATOM 112 CG TYR A 8 -3.213 -1.007 -2.563 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.046 -1.639 -3.031 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.788 -1.421 -1.346 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.481 -2.705 -2.308 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.217 -2.479 -0.622 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.077 -3.134 -1.108 1.00 0.00 C ATOM 118 OH TYR A 8 -1.561 -4.187 -0.412 1.00 0.00 O ATOM 0 H TYR A 8 -3.755 1.392 -1.086 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.088 1.475 -3.513 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.851 0.283 -3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.776 -0.038 -4.384 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.583 -1.305 -3.948 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.670 -0.924 -0.969 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.590 -3.194 -2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.658 -2.790 0.314 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.741 -4.498 -0.849 1.00 0.00 H new ATOM 128 N GLU A 9 -4.387 3.581 -2.861 1.00 0.00 N ATOM 129 CA GLU A 9 -5.007 4.813 -3.335 1.00 0.00 C ATOM 130 C GLU A 9 -3.947 5.913 -3.389 1.00 0.00 C ATOM 131 O GLU A 9 -3.819 6.604 -4.398 1.00 0.00 O ATOM 132 CB GLU A 9 -6.161 5.232 -2.411 1.00 0.00 C ATOM 133 CG GLU A 9 -7.234 4.150 -2.238 1.00 0.00 C ATOM 134 CD GLU A 9 -7.765 3.638 -3.573 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.536 4.393 -4.205 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.390 2.503 -3.938 1.00 0.00 O ATOM 0 H GLU A 9 -4.424 3.469 -1.848 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.418 4.648 -4.331 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.756 5.490 -1.432 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.627 6.133 -2.811 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.818 3.317 -1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.060 4.552 -1.652 1.00 0.00 H new ATOM 143 N LEU A 10 -3.188 6.065 -2.298 1.00 0.00 N ATOM 144 CA LEU A 10 -2.097 7.018 -2.194 1.00 0.00 C ATOM 145 C LEU A 10 -0.948 6.542 -3.082 1.00 0.00 C ATOM 146 O LEU A 10 -0.346 5.503 -2.818 1.00 0.00 O ATOM 147 CB LEU A 10 -1.657 7.149 -0.729 1.00 0.00 C ATOM 148 CG LEU A 10 -2.779 7.637 0.207 1.00 0.00 C ATOM 149 CD1 LEU A 10 -2.296 7.559 1.658 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.215 9.073 -0.111 1.00 0.00 C ATOM 0 H LEU A 10 -3.324 5.514 -1.450 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.418 8.004 -2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.297 6.182 -0.378 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.818 7.842 -0.670 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.643 6.990 0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.087 7.904 2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.040 6.528 1.901 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.416 8.190 1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.008 9.373 0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.364 9.745 0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.584 9.123 -1.136 1.00 0.00 H new ATOM 162 N ASP A 11 -0.662 7.305 -4.143 1.00 0.00 N ATOM 163 CA ASP A 11 0.353 6.987 -5.140 1.00 0.00 C ATOM 164 C ASP A 11 1.732 6.819 -4.500 1.00 0.00 C ATOM 165 O ASP A 11 2.463 5.892 -4.843 1.00 0.00 O ATOM 166 CB ASP A 11 0.384 8.082 -6.213 1.00 0.00 C ATOM 167 CG ASP A 11 -0.961 8.215 -6.924 1.00 0.00 C ATOM 168 OD1 ASP A 11 -1.801 8.984 -6.408 1.00 0.00 O ATOM 169 OD2 ASP A 11 -1.125 7.544 -7.966 1.00 0.00 O ATOM 0 H ASP A 11 -1.146 8.183 -4.332 1.00 0.00 H new ATOM 0 HA ASP A 11 0.092 6.036 -5.605 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.648 9.034 -5.753 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.161 7.854 -6.943 1.00 0.00 H new ATOM 174 N TYR A 12 2.081 7.714 -3.568 1.00 0.00 N ATOM 175 CA TYR A 12 3.308 7.613 -2.794 1.00 0.00 C ATOM 176 C TYR A 12 3.226 6.398 -1.867 1.00 0.00 C ATOM 177 O TYR A 12 2.235 6.214 -1.160 1.00 0.00 O ATOM 178 CB TYR A 12 3.581 8.921 -2.040 1.00 0.00 C ATOM 179 CG TYR A 12 2.501 9.365 -1.070 1.00 0.00 C ATOM 180 CD1 TYR A 12 1.439 10.175 -1.515 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.589 9.016 0.291 1.00 0.00 C ATOM 182 CE1 TYR A 12 0.463 10.619 -0.607 1.00 0.00 C ATOM 183 CE2 TYR A 12 1.613 9.462 1.198 1.00 0.00 C ATOM 184 CZ TYR A 12 0.553 10.269 0.751 1.00 0.00 C ATOM 185 OH TYR A 12 -0.387 10.718 1.632 1.00 0.00 O ATOM 0 H TYR A 12 1.513 8.529 -3.334 1.00 0.00 H new ATOM 0 HA TYR A 12 4.157 7.462 -3.461 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.515 8.812 -1.489 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.734 9.714 -2.772 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.374 10.456 -2.556 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.408 8.404 0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -0.357 11.230 -0.953 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.678 9.184 2.240 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.179 10.385 2.530 1.00 0.00 H new ATOM 195 N GLU A 13 4.268 5.560 -1.895 1.00 0.00 N ATOM 196 CA GLU A 13 4.289 4.255 -1.253 1.00 0.00 C ATOM 197 C GLU A 13 4.641 4.389 0.231 1.00 0.00 C ATOM 198 O GLU A 13 5.718 3.979 0.661 1.00 0.00 O ATOM 199 CB GLU A 13 5.272 3.340 -2.003 1.00 0.00 C ATOM 200 CG GLU A 13 4.963 3.197 -3.503 1.00 0.00 C ATOM 201 CD GLU A 13 3.658 2.453 -3.779 1.00 0.00 C ATOM 202 OE1 GLU A 13 2.588 3.078 -3.618 1.00 0.00 O ATOM 203 OE2 GLU A 13 3.756 1.266 -4.159 1.00 0.00 O ATOM 0 H GLU A 13 5.138 5.782 -2.378 1.00 0.00 H new ATOM 0 HA GLU A 13 3.298 3.803 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.282 3.733 -1.885 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.258 2.352 -1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.911 4.188 -3.953 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.784 2.670 -3.988 1.00 0.00 H new ATOM 210 N LEU A 14 3.716 4.959 1.012 1.00 0.00 N ATOM 211 CA LEU A 14 3.854 5.111 2.456 1.00 0.00 C ATOM 212 C LEU A 14 3.919 3.769 3.192 1.00 0.00 C ATOM 213 O LEU A 14 4.515 3.690 4.265 1.00 0.00 O ATOM 214 CB LEU A 14 2.749 6.019 3.022 1.00 0.00 C ATOM 215 CG LEU A 14 1.342 5.402 3.138 1.00 0.00 C ATOM 216 CD1 LEU A 14 0.438 6.384 3.892 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.705 5.090 1.778 1.00 0.00 C ATOM 0 H LEU A 14 2.839 5.332 0.648 1.00 0.00 H new ATOM 0 HA LEU A 14 4.814 5.597 2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.057 6.354 4.013 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.681 6.906 2.392 1.00 0.00 H new ATOM 0 HG LEU A 14 1.446 4.456 3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.563 5.961 3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.847 6.565 4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.386 7.325 3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.284 4.658 1.930 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.614 6.009 1.199 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.331 4.381 1.237 1.00 0.00 H new ATOM 229 N CYS A 15 3.311 2.720 2.624 1.00 0.00 N ATOM 230 CA CYS A 15 3.233 1.397 3.227 1.00 0.00 C ATOM 231 C CYS A 15 4.457 0.572 2.803 1.00 0.00 C ATOM 232 O CYS A 15 5.087 0.898 1.799 1.00 0.00 O ATOM 233 CB CYS A 15 1.918 0.744 2.783 1.00 0.00 C ATOM 234 SG CYS A 15 0.427 1.678 3.213 1.00 0.00 S ATOM 0 H CYS A 15 2.853 2.775 1.714 1.00 0.00 H new ATOM 0 HA CYS A 15 3.240 1.457 4.315 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.944 0.605 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.851 -0.248 3.231 1.00 0.00 H new ATOM 239 N PRO A 16 4.831 -0.481 3.550 1.00 0.00 N ATOM 240 CA PRO A 16 6.012 -1.281 3.249 1.00 0.00 C ATOM 241 C PRO A 16 5.862 -2.098 1.960 1.00 0.00 C ATOM 242 O PRO A 16 4.755 -2.336 1.480 1.00 0.00 O ATOM 243 CB PRO A 16 6.233 -2.171 4.477 1.00 0.00 C ATOM 244 CG PRO A 16 4.840 -2.278 5.095 1.00 0.00 C ATOM 245 CD PRO A 16 4.241 -0.903 4.810 1.00 0.00 C ATOM 0 HA PRO A 16 6.875 -0.643 3.060 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.625 -3.149 4.198 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.947 -1.727 5.171 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.255 -3.077 4.639 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.886 -2.486 6.164 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.155 -0.955 4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.474 -0.199 5.609 1.00 0.00 H new ATOM 253 N ASP A 17 7.007 -2.518 1.405 1.00 0.00 N ATOM 254 CA ASP A 17 7.134 -3.204 0.122 1.00 0.00 C ATOM 255 C ASP A 17 6.278 -4.471 0.027 1.00 0.00 C ATOM 256 O ASP A 17 5.760 -4.780 -1.047 1.00 0.00 O ATOM 257 CB ASP A 17 8.614 -3.529 -0.114 1.00 0.00 C ATOM 258 CG ASP A 17 8.841 -4.218 -1.457 1.00 0.00 C ATOM 259 OD1 ASP A 17 8.624 -3.543 -2.487 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.224 -5.408 -1.430 1.00 0.00 O ATOM 0 H ASP A 17 7.908 -2.380 1.863 1.00 0.00 H new ATOM 0 HA ASP A 17 6.760 -2.537 -0.655 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.198 -2.609 -0.075 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.977 -4.171 0.689 1.00 0.00 H new ATOM 265 N VAL A 18 6.131 -5.198 1.143 1.00 0.00 N ATOM 266 CA VAL A 18 5.323 -6.410 1.245 1.00 0.00 C ATOM 267 C VAL A 18 3.896 -6.203 0.719 1.00 0.00 C ATOM 268 O VAL A 18 3.301 -7.132 0.176 1.00 0.00 O ATOM 269 CB VAL A 18 5.347 -6.929 2.695 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.666 -5.970 3.680 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.705 -8.317 2.805 1.00 0.00 C ATOM 0 H VAL A 18 6.586 -4.948 2.021 1.00 0.00 H new ATOM 0 HA VAL A 18 5.762 -7.173 0.602 1.00 0.00 H new ATOM 0 HB VAL A 18 6.400 -6.997 2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.713 -6.387 4.686 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.177 -5.007 3.662 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.624 -5.833 3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.739 -8.653 3.842 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.668 -8.265 2.474 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.251 -9.021 2.178 1.00 0.00 H new ATOM 281 N CYS A 19 3.354 -4.988 0.870 1.00 0.00 N ATOM 282 CA CYS A 19 2.014 -4.634 0.427 1.00 0.00 C ATOM 283 C CYS A 19 1.873 -4.732 -1.091 1.00 0.00 C ATOM 284 O CYS A 19 0.843 -5.194 -1.579 1.00 0.00 O ATOM 285 CB CYS A 19 1.681 -3.213 0.893 1.00 0.00 C ATOM 286 SG CYS A 19 1.772 -2.966 2.683 1.00 0.00 S ATOM 0 H CYS A 19 3.850 -4.214 1.313 1.00 0.00 H new ATOM 0 HA CYS A 19 1.314 -5.344 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.365 -2.516 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.676 -2.960 0.555 1.00 0.00 H new ATOM 291 N TYR A 20 2.894 -4.282 -1.828 1.00 0.00 N ATOM 292 CA TYR A 20 2.836 -4.107 -3.272 1.00 0.00 C ATOM 293 C TYR A 20 3.494 -5.294 -3.971 1.00 0.00 C ATOM 294 O TYR A 20 2.852 -5.978 -4.766 1.00 0.00 O ATOM 295 CB TYR A 20 3.516 -2.784 -3.645 1.00 0.00 C ATOM 296 CG TYR A 20 3.016 -1.595 -2.847 1.00 0.00 C ATOM 297 CD1 TYR A 20 1.741 -1.059 -3.100 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.813 -1.047 -1.825 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.283 0.049 -2.366 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.359 0.066 -1.100 1.00 0.00 C ATOM 301 CZ TYR A 20 2.102 0.625 -1.377 1.00 0.00 C ATOM 302 OH TYR A 20 1.690 1.726 -0.686 1.00 0.00 O ATOM 0 H TYR A 20 3.796 -4.027 -1.426 1.00 0.00 H new ATOM 0 HA TYR A 20 1.798 -4.067 -3.602 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.591 -2.884 -3.496 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.358 -2.591 -4.706 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.112 -1.499 -3.860 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.775 -1.483 -1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.303 0.458 -2.561 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.979 0.494 -0.326 1.00 0.00 H new ATOM 0 HH TYR A 20 0.814 2.013 -1.020 1.00 0.00 H new ATOM 312 N VAL A 21 4.774 -5.534 -3.665 1.00 0.00 N ATOM 313 CA VAL A 21 5.543 -6.652 -4.190 1.00 0.00 C ATOM 314 C VAL A 21 5.273 -7.876 -3.315 1.00 0.00 C ATOM 315 O VAL A 21 4.963 -8.952 -3.821 1.00 0.00 O ATOM 316 CB VAL A 21 7.037 -6.286 -4.220 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.882 -7.448 -4.760 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.282 -5.049 -5.094 1.00 0.00 C ATOM 0 H VAL A 21 5.309 -4.940 -3.032 1.00 0.00 H new ATOM 0 HA VAL A 21 5.245 -6.882 -5.213 1.00 0.00 H new ATOM 0 HB VAL A 21 7.334 -6.071 -3.193 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.933 -7.160 -4.769 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.751 -8.321 -4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.563 -7.689 -5.774 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.346 -4.811 -5.098 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.951 -5.252 -6.113 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.723 -4.204 -4.693 1.00 0.00 H new HETATM 328 N NH2 A 22 5.388 -7.711 -1.995 1.00 0.00 N TER 331 NH2 A 22