USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 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+ -166:sc= -0.14 (180deg=-0.578) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HE2:sc= 0.201 K(o=0.2,f=-1.8!) USER MOD Single : A 8 TYR OH : rot -16:sc= 0.978 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -159:sc= 1.47 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.359 -9.591 2.542 1.00 0.00 N ATOM 2 CA VAL A 1 0.386 -8.667 1.390 1.00 0.00 C ATOM 3 C VAL A 1 -0.881 -7.809 1.292 1.00 0.00 C ATOM 4 O VAL A 1 -0.826 -6.703 0.764 1.00 0.00 O ATOM 5 CB VAL A 1 0.670 -9.399 0.063 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.980 -10.195 0.133 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.470 -10.338 -0.355 1.00 0.00 C ATOM 0 H1 VAL A 1 1.313 -9.971 2.705 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.041 -9.080 3.390 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.296 -10.374 2.344 1.00 0.00 H new ATOM 0 HA VAL A 1 1.218 -7.986 1.572 1.00 0.00 H new ATOM 0 HB VAL A 1 0.757 -8.618 -0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.151 -10.699 -0.818 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.808 -9.516 0.338 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.913 -10.936 0.929 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.214 -10.825 -1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -0.620 -11.094 0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -1.387 -9.763 -0.482 1.00 0.00 H new ATOM 19 N GLN A 2 -2.017 -8.312 1.794 1.00 0.00 N ATOM 20 CA GLN A 2 -3.297 -7.617 1.752 1.00 0.00 C ATOM 21 C GLN A 2 -3.340 -6.544 2.842 1.00 0.00 C ATOM 22 O GLN A 2 -3.891 -6.767 3.919 1.00 0.00 O ATOM 23 CB GLN A 2 -4.442 -8.629 1.907 1.00 0.00 C ATOM 24 CG GLN A 2 -4.482 -9.623 0.740 1.00 0.00 C ATOM 25 CD GLN A 2 -5.644 -10.602 0.881 1.00 0.00 C ATOM 26 OE1 GLN A 2 -5.438 -11.777 1.175 1.00 0.00 O ATOM 27 NE2 GLN A 2 -6.872 -10.123 0.670 1.00 0.00 N ATOM 0 H GLN A 2 -2.066 -9.225 2.245 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.417 -7.120 0.789 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.323 -9.173 2.844 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.392 -8.098 1.965 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.575 -9.079 -0.200 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.543 -10.175 0.698 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.002 -9.141 0.428 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -7.681 -10.739 0.751 1.00 0.00 H new ATOM 36 N CYS A 3 -2.754 -5.378 2.551 1.00 0.00 N ATOM 37 CA CYS A 3 -2.696 -4.239 3.461 1.00 0.00 C ATOM 38 C CYS A 3 -3.930 -3.346 3.251 1.00 0.00 C ATOM 39 O CYS A 3 -4.707 -3.602 2.332 1.00 0.00 O ATOM 40 CB CYS A 3 -1.385 -3.491 3.197 1.00 0.00 C ATOM 41 SG CYS A 3 0.108 -4.482 3.462 1.00 0.00 S ATOM 0 H CYS A 3 -2.298 -5.200 1.656 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.711 -4.561 4.502 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.388 -3.129 2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.344 -2.615 3.844 1.00 0.00 H new ATOM 46 N PRO A 4 -4.151 -2.309 4.080 1.00 0.00 N ATOM 47 CA PRO A 4 -5.288 -1.407 3.936 1.00 0.00 C ATOM 48 C PRO A 4 -5.342 -0.696 2.580 1.00 0.00 C ATOM 49 O PRO A 4 -4.338 -0.599 1.875 1.00 0.00 O ATOM 50 CB PRO A 4 -5.148 -0.391 5.069 1.00 0.00 C ATOM 51 CG PRO A 4 -4.406 -1.177 6.145 1.00 0.00 C ATOM 52 CD PRO A 4 -3.431 -1.998 5.307 1.00 0.00 C ATOM 0 HA PRO A 4 -6.217 -1.974 3.986 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.588 0.490 4.754 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.119 -0.043 5.421 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.891 -0.523 6.849 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.077 -1.808 6.728 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.521 -1.436 5.098 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.131 -2.907 5.829 1.00 0.00 H new ATOM 60 N HIS A 5 -6.531 -0.190 2.233 1.00 0.00 N ATOM 61 CA HIS A 5 -6.797 0.466 0.959 1.00 0.00 C ATOM 62 C HIS A 5 -5.883 1.673 0.726 1.00 0.00 C ATOM 63 O HIS A 5 -5.474 1.911 -0.409 1.00 0.00 O ATOM 64 CB HIS A 5 -8.272 0.882 0.878 1.00 0.00 C ATOM 65 CG HIS A 5 -8.611 2.060 1.757 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.573 3.366 1.290 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.903 2.161 3.096 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.829 4.170 2.335 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.037 3.495 3.468 1.00 0.00 N ATOM 0 H HIS A 5 -7.346 -0.228 2.845 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.582 -0.253 0.169 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.517 1.127 -0.156 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.897 0.035 1.161 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -8.386 3.661 0.332 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.013 1.322 3.766 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.863 5.247 2.266 1.00 0.00 H new ATOM 77 N PHE A 6 -5.576 2.433 1.791 1.00 0.00 N ATOM 78 CA PHE A 6 -4.824 3.677 1.694 1.00 0.00 C ATOM 79 C PHE A 6 -3.431 3.476 1.087 1.00 0.00 C ATOM 80 O PHE A 6 -2.869 4.416 0.531 1.00 0.00 O ATOM 81 CB PHE A 6 -4.786 4.419 3.036 1.00 0.00 C ATOM 82 CG PHE A 6 -4.048 3.737 4.172 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.641 3.782 4.231 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.772 3.153 5.228 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.962 3.187 5.309 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.091 2.564 6.309 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.687 2.568 6.342 1.00 0.00 C ATOM 0 H PHE A 6 -5.848 2.193 2.744 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.359 4.320 0.995 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.330 5.395 2.872 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.813 4.596 3.356 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.084 4.274 3.448 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.852 3.157 5.209 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.883 3.206 5.343 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.648 2.108 7.114 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.165 2.096 7.161 1.00 0.00 H new ATOM 97 N CYS A 7 -2.885 2.256 1.175 1.00 0.00 N ATOM 98 CA CYS A 7 -1.630 1.886 0.541 1.00 0.00 C ATOM 99 C CYS A 7 -1.707 2.039 -0.979 1.00 0.00 C ATOM 100 O CYS A 7 -0.772 2.546 -1.595 1.00 0.00 O ATOM 101 CB CYS A 7 -1.286 0.433 0.895 1.00 0.00 C ATOM 102 SG CYS A 7 -1.153 0.070 2.665 1.00 0.00 S ATOM 0 H CYS A 7 -3.315 1.493 1.698 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.852 2.554 0.910 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.048 -0.217 0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.341 0.175 0.417 1.00 0.00 H new ATOM 107 N TYR A 8 -2.817 1.597 -1.581 1.00 0.00 N ATOM 108 CA TYR A 8 -2.954 1.457 -3.026 1.00 0.00 C ATOM 109 C TYR A 8 -3.710 2.634 -3.651 1.00 0.00 C ATOM 110 O TYR A 8 -4.441 2.448 -4.622 1.00 0.00 O ATOM 111 CB TYR A 8 -3.654 0.122 -3.317 1.00 0.00 C ATOM 112 CG TYR A 8 -3.135 -1.049 -2.501 1.00 0.00 C ATOM 113 CD1 TYR A 8 -1.802 -1.479 -2.644 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.965 -1.657 -1.541 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.314 -2.537 -1.856 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.481 -2.723 -0.766 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.161 -3.173 -0.930 1.00 0.00 C ATOM 118 OH TYR A 8 -1.719 -4.228 -0.188 1.00 0.00 O ATOM 0 H TYR A 8 -3.654 1.324 -1.066 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.964 1.463 -3.481 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.721 0.236 -3.128 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.541 -0.110 -4.376 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.153 -0.996 -3.360 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.976 -1.303 -1.400 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.289 -2.861 -1.962 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.126 -3.198 -0.042 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.897 -4.585 -0.584 1.00 0.00 H new ATOM 128 N GLU A 9 -3.526 3.843 -3.108 1.00 0.00 N ATOM 129 CA GLU A 9 -4.123 5.062 -3.637 1.00 0.00 C ATOM 130 C GLU A 9 -3.171 5.676 -4.659 1.00 0.00 C ATOM 131 O GLU A 9 -3.568 5.950 -5.790 1.00 0.00 O ATOM 132 CB GLU A 9 -4.411 6.050 -2.498 1.00 0.00 C ATOM 133 CG GLU A 9 -5.363 5.468 -1.447 1.00 0.00 C ATOM 134 CD GLU A 9 -6.775 5.179 -1.953 1.00 0.00 C ATOM 135 OE1 GLU A 9 -7.206 5.867 -2.903 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.407 4.273 -1.365 1.00 0.00 O ATOM 0 H GLU A 9 -2.951 3.998 -2.280 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.070 4.828 -4.124 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.473 6.331 -2.019 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.844 6.961 -2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.934 4.543 -1.061 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.427 6.164 -0.610 1.00 0.00 H new ATOM 143 N LEU A 10 -1.913 5.880 -4.248 1.00 0.00 N ATOM 144 CA LEU A 10 -0.839 6.375 -5.088 1.00 0.00 C ATOM 145 C LEU A 10 0.067 5.205 -5.466 1.00 0.00 C ATOM 146 O LEU A 10 0.070 4.163 -4.810 1.00 0.00 O ATOM 147 CB LEU A 10 -0.054 7.471 -4.352 1.00 0.00 C ATOM 148 CG LEU A 10 -0.943 8.626 -3.854 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.084 9.636 -3.088 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.655 9.345 -5.006 1.00 0.00 C ATOM 0 H LEU A 10 -1.615 5.696 -3.290 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.247 6.817 -5.997 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.465 7.028 -3.502 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.710 7.871 -5.018 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.706 8.197 -3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.712 10.454 -2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.383 9.143 -2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.689 10.031 -3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.270 10.151 -4.607 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.914 9.758 -5.690 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.288 8.637 -5.541 1.00 0.00 H new ATOM 162 N ASP A 11 0.826 5.393 -6.546 1.00 0.00 N ATOM 163 CA ASP A 11 1.676 4.372 -7.141 1.00 0.00 C ATOM 164 C ASP A 11 2.795 3.938 -6.193 1.00 0.00 C ATOM 165 O ASP A 11 3.049 2.743 -6.052 1.00 0.00 O ATOM 166 CB ASP A 11 2.253 4.905 -8.459 1.00 0.00 C ATOM 167 CG ASP A 11 3.148 3.873 -9.141 1.00 0.00 C ATOM 168 OD1 ASP A 11 2.580 2.971 -9.794 1.00 0.00 O ATOM 169 OD2 ASP A 11 4.382 4.004 -8.994 1.00 0.00 O ATOM 0 H ASP A 11 0.865 6.284 -7.041 1.00 0.00 H new ATOM 0 HA ASP A 11 1.070 3.487 -7.337 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.438 5.179 -9.129 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.825 5.812 -8.265 1.00 0.00 H new ATOM 174 N TYR A 12 3.474 4.906 -5.565 1.00 0.00 N ATOM 175 CA TYR A 12 4.657 4.643 -4.760 1.00 0.00 C ATOM 176 C TYR A 12 4.338 3.895 -3.464 1.00 0.00 C ATOM 177 O TYR A 12 3.178 3.723 -3.089 1.00 0.00 O ATOM 178 CB TYR A 12 5.430 5.944 -4.507 1.00 0.00 C ATOM 179 CG TYR A 12 4.693 7.048 -3.767 1.00 0.00 C ATOM 180 CD1 TYR A 12 4.484 6.971 -2.375 1.00 0.00 C ATOM 181 CD2 TYR A 12 4.219 8.166 -4.480 1.00 0.00 C ATOM 182 CE1 TYR A 12 3.860 8.032 -1.699 1.00 0.00 C ATOM 183 CE2 TYR A 12 3.577 9.218 -3.803 1.00 0.00 C ATOM 184 CZ TYR A 12 3.417 9.160 -2.408 1.00 0.00 C ATOM 185 OH TYR A 12 2.834 10.196 -1.739 1.00 0.00 O ATOM 0 H TYR A 12 3.213 5.891 -5.605 1.00 0.00 H new ATOM 0 HA TYR A 12 5.300 3.972 -5.330 1.00 0.00 H new ATOM 0 HB2 TYR A 12 6.330 5.700 -3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.754 6.339 -5.470 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.804 6.096 -1.828 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.349 8.216 -5.551 1.00 0.00 H new ATOM 0 HE1 TYR A 12 3.720 7.980 -0.629 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.207 10.070 -4.355 1.00 0.00 H new ATOM 0 HH TYR A 12 2.586 10.898 -2.376 1.00 0.00 H new ATOM 195 N GLU A 13 5.404 3.450 -2.788 1.00 0.00 N ATOM 196 CA GLU A 13 5.340 2.623 -1.597 1.00 0.00 C ATOM 197 C GLU A 13 5.006 3.479 -0.373 1.00 0.00 C ATOM 198 O GLU A 13 5.863 3.729 0.473 1.00 0.00 O ATOM 199 CB GLU A 13 6.661 1.850 -1.429 1.00 0.00 C ATOM 200 CG GLU A 13 7.115 1.099 -2.692 1.00 0.00 C ATOM 201 CD GLU A 13 6.097 0.073 -3.188 1.00 0.00 C ATOM 202 OE1 GLU A 13 5.119 0.501 -3.838 1.00 0.00 O ATOM 203 OE2 GLU A 13 6.325 -1.126 -2.919 1.00 0.00 O ATOM 0 H GLU A 13 6.360 3.667 -3.071 1.00 0.00 H new ATOM 0 HA GLU A 13 4.540 1.890 -1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.444 2.549 -1.134 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.550 1.134 -0.614 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.308 1.821 -3.485 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.058 0.593 -2.485 1.00 0.00 H new ATOM 210 N LEU A 14 3.744 3.915 -0.285 1.00 0.00 N ATOM 211 CA LEU A 14 3.180 4.567 0.890 1.00 0.00 C ATOM 212 C LEU A 14 3.374 3.662 2.108 1.00 0.00 C ATOM 213 O LEU A 14 3.909 4.093 3.128 1.00 0.00 O ATOM 214 CB LEU A 14 1.681 4.825 0.661 1.00 0.00 C ATOM 215 CG LEU A 14 1.369 6.102 -0.127 1.00 0.00 C ATOM 216 CD1 LEU A 14 -0.045 6.017 -0.711 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.446 7.329 0.790 1.00 0.00 C ATOM 0 H LEU A 14 3.076 3.819 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 14 3.683 5.518 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.255 3.973 0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.183 4.880 1.629 1.00 0.00 H new ATOM 0 HG LEU A 14 2.102 6.199 -0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.263 6.927 -1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.113 5.157 -1.377 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.767 5.907 0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.222 8.228 0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.722 7.225 1.598 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.449 7.407 1.209 1.00 0.00 H new ATOM 229 N CYS A 15 2.940 2.404 1.981 1.00 0.00 N ATOM 230 CA CYS A 15 3.091 1.364 2.990 1.00 0.00 C ATOM 231 C CYS A 15 4.392 0.588 2.733 1.00 0.00 C ATOM 232 O CYS A 15 5.042 0.820 1.713 1.00 0.00 O ATOM 233 CB CYS A 15 1.848 0.471 2.917 1.00 0.00 C ATOM 234 SG CYS A 15 0.311 1.344 3.305 1.00 0.00 S ATOM 0 H CYS A 15 2.459 2.076 1.143 1.00 0.00 H new ATOM 0 HA CYS A 15 3.166 1.778 3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.773 0.047 1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.968 -0.363 3.609 1.00 0.00 H new ATOM 239 N PRO A 16 4.803 -0.333 3.625 1.00 0.00 N ATOM 240 CA PRO A 16 5.955 -1.196 3.396 1.00 0.00 C ATOM 241 C PRO A 16 5.826 -1.998 2.096 1.00 0.00 C ATOM 242 O PRO A 16 4.719 -2.347 1.688 1.00 0.00 O ATOM 243 CB PRO A 16 6.039 -2.106 4.624 1.00 0.00 C ATOM 244 CG PRO A 16 5.406 -1.252 5.720 1.00 0.00 C ATOM 245 CD PRO A 16 4.277 -0.556 4.963 1.00 0.00 C ATOM 0 HA PRO A 16 6.867 -0.611 3.272 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.496 -3.039 4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.069 -2.371 4.862 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.032 -1.858 6.545 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.114 -0.540 6.143 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.380 -1.174 4.936 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.002 0.384 5.441 1.00 0.00 H new ATOM 253 N ASP A 17 6.965 -2.271 1.448 1.00 0.00 N ATOM 254 CA ASP A 17 7.033 -2.834 0.103 1.00 0.00 C ATOM 255 C ASP A 17 6.243 -4.136 -0.058 1.00 0.00 C ATOM 256 O ASP A 17 5.664 -4.364 -1.119 1.00 0.00 O ATOM 257 CB ASP A 17 8.494 -3.022 -0.324 1.00 0.00 C ATOM 258 CG ASP A 17 9.188 -4.136 0.458 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.609 -3.851 1.600 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.276 -5.253 -0.097 1.00 0.00 O ATOM 0 H ASP A 17 7.884 -2.101 1.858 1.00 0.00 H new ATOM 0 HA ASP A 17 6.553 -2.112 -0.558 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.532 -3.251 -1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.036 -2.087 -0.179 1.00 0.00 H new ATOM 265 N VAL A 18 6.222 -4.978 0.985 1.00 0.00 N ATOM 266 CA VAL A 18 5.529 -6.263 1.012 1.00 0.00 C ATOM 267 C VAL A 18 4.062 -6.141 0.584 1.00 0.00 C ATOM 268 O VAL A 18 3.536 -7.049 -0.057 1.00 0.00 O ATOM 269 CB VAL A 18 5.688 -6.910 2.401 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.993 -6.115 3.514 1.00 0.00 C ATOM 271 CG2 VAL A 18 5.170 -8.353 2.407 1.00 0.00 C ATOM 0 H VAL A 18 6.705 -4.771 1.860 1.00 0.00 H new ATOM 0 HA VAL A 18 5.991 -6.921 0.276 1.00 0.00 H new ATOM 0 HB VAL A 18 6.758 -6.906 2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.140 -6.620 4.468 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.418 -5.113 3.565 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.926 -6.047 3.301 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.297 -8.781 3.401 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.113 -8.361 2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.731 -8.944 1.684 1.00 0.00 H new ATOM 281 N CYS A 19 3.411 -5.020 0.922 1.00 0.00 N ATOM 282 CA CYS A 19 2.025 -4.746 0.566 1.00 0.00 C ATOM 283 C CYS A 19 1.791 -4.815 -0.944 1.00 0.00 C ATOM 284 O CYS A 19 0.717 -5.224 -1.380 1.00 0.00 O ATOM 285 CB CYS A 19 1.622 -3.367 1.097 1.00 0.00 C ATOM 286 SG CYS A 19 1.615 -3.217 2.899 1.00 0.00 S ATOM 0 H CYS A 19 3.846 -4.270 1.459 1.00 0.00 H new ATOM 0 HA CYS A 19 1.406 -5.517 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.305 -2.622 0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.627 -3.126 0.723 1.00 0.00 H new ATOM 291 N TYR A 20 2.791 -4.405 -1.731 1.00 0.00 N ATOM 292 CA TYR A 20 2.712 -4.276 -3.177 1.00 0.00 C ATOM 293 C TYR A 20 3.353 -5.496 -3.839 1.00 0.00 C ATOM 294 O TYR A 20 2.769 -6.080 -4.750 1.00 0.00 O ATOM 295 CB TYR A 20 3.415 -2.982 -3.610 1.00 0.00 C ATOM 296 CG TYR A 20 2.956 -1.740 -2.866 1.00 0.00 C ATOM 297 CD1 TYR A 20 3.496 -1.451 -1.599 1.00 0.00 C ATOM 298 CD2 TYR A 20 1.989 -0.881 -3.422 1.00 0.00 C ATOM 299 CE1 TYR A 20 3.057 -0.328 -0.884 1.00 0.00 C ATOM 300 CE2 TYR A 20 1.573 0.263 -2.716 1.00 0.00 C ATOM 301 CZ TYR A 20 2.109 0.538 -1.445 1.00 0.00 C ATOM 302 OH TYR A 20 1.721 1.641 -0.746 1.00 0.00 O ATOM 0 H TYR A 20 3.705 -4.147 -1.360 1.00 0.00 H new ATOM 0 HA TYR A 20 1.669 -4.227 -3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.489 -3.101 -3.466 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.251 -2.833 -4.677 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.251 -2.097 -1.176 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.566 -1.100 -4.391 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.451 -0.130 0.102 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.842 0.930 -3.150 1.00 0.00 H new ATOM 0 HH TYR A 20 0.851 1.948 -1.076 1.00 0.00 H new ATOM 312 N VAL A 21 4.555 -5.871 -3.380 1.00 0.00 N ATOM 313 CA VAL A 21 5.335 -6.973 -3.929 1.00 0.00 C ATOM 314 C VAL A 21 6.330 -7.508 -2.891 1.00 0.00 C ATOM 315 O VAL A 21 6.448 -8.718 -2.717 1.00 0.00 O ATOM 316 CB VAL A 21 6.006 -6.548 -5.251 1.00 0.00 C ATOM 317 CG1 VAL A 21 6.972 -5.363 -5.101 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.738 -7.728 -5.902 1.00 0.00 C ATOM 0 H VAL A 21 5.016 -5.403 -2.600 1.00 0.00 H new ATOM 0 HA VAL A 21 4.669 -7.802 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 21 5.191 -6.216 -5.895 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.405 -5.122 -6.072 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.430 -4.498 -4.720 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.768 -5.628 -4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.202 -7.400 -6.832 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.507 -8.098 -5.224 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.026 -8.526 -6.113 1.00 0.00 H new HETATM 328 N NH2 A 22 7.048 -6.623 -2.196 1.00 0.00 N TER 331 NH2 A 22