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+ -162:sc= -0.0317 (180deg=-0.55) USER MOD Single : A 2 GLN : amide:sc= -0.492 K(o=-0.49,f=-1.4) USER MOD Single : A 5 HIS : no HD1:sc= -0.099 X(o=-0.099,f=0) USER MOD Single : A 8 TYR OH : rot 9:sc= 0.815 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 16:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.277 -9.441 0.344 1.00 0.00 N ATOM 2 CA VAL A 1 -3.015 -8.942 0.922 1.00 0.00 C ATOM 3 C VAL A 1 -3.267 -8.347 2.309 1.00 0.00 C ATOM 4 O VAL A 1 -4.289 -7.698 2.526 1.00 0.00 O ATOM 5 CB VAL A 1 -2.330 -7.924 -0.013 1.00 0.00 C ATOM 6 CG1 VAL A 1 -0.938 -7.540 0.509 1.00 0.00 C ATOM 7 CG2 VAL A 1 -2.166 -8.480 -1.435 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.067 -10.100 -0.433 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.824 -9.935 1.078 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.832 -8.641 -0.022 1.00 0.00 H new ATOM 0 HA VAL A 1 -2.332 -9.784 1.030 1.00 0.00 H new ATOM 0 HB VAL A 1 -2.977 -7.047 -0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -0.480 -6.821 -0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -1.031 -7.094 1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -0.313 -8.431 0.569 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.680 -7.734 -2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -1.555 -9.382 -1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -3.146 -8.719 -1.848 1.00 0.00 H new ATOM 19 N GLN A 2 -2.333 -8.566 3.244 1.00 0.00 N ATOM 20 CA GLN A 2 -2.393 -8.051 4.609 1.00 0.00 C ATOM 21 C GLN A 2 -1.946 -6.584 4.643 1.00 0.00 C ATOM 22 O GLN A 2 -0.987 -6.227 5.325 1.00 0.00 O ATOM 23 CB GLN A 2 -1.605 -8.970 5.567 1.00 0.00 C ATOM 24 CG GLN A 2 -0.289 -9.560 5.028 1.00 0.00 C ATOM 25 CD GLN A 2 0.690 -8.510 4.509 1.00 0.00 C ATOM 26 OE1 GLN A 2 0.682 -8.188 3.323 1.00 0.00 O ATOM 27 NE2 GLN A 2 1.538 -7.977 5.390 1.00 0.00 N ATOM 0 H GLN A 2 -1.496 -9.120 3.063 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.423 -8.061 4.966 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -1.380 -8.406 6.472 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.254 -9.795 5.859 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.193 -10.132 5.820 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.518 -10.259 4.224 1.00 0.00 H new ATOM 0 HE21 GLN A 2 1.512 -8.272 6.366 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.213 -7.274 5.088 1.00 0.00 H new ATOM 36 N CYS A 3 -2.655 -5.732 3.894 1.00 0.00 N ATOM 37 CA CYS A 3 -2.310 -4.334 3.685 1.00 0.00 C ATOM 38 C CYS A 3 -3.593 -3.525 3.457 1.00 0.00 C ATOM 39 O CYS A 3 -4.445 -3.972 2.690 1.00 0.00 O ATOM 40 CB CYS A 3 -1.393 -4.249 2.465 1.00 0.00 C ATOM 41 SG CYS A 3 -0.961 -2.565 1.984 1.00 0.00 S ATOM 0 H CYS A 3 -3.507 -6.010 3.406 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.797 -3.925 4.555 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.477 -4.802 2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.879 -4.742 1.623 1.00 0.00 H new ATOM 46 N PRO A 4 -3.760 -2.355 4.100 1.00 0.00 N ATOM 47 CA PRO A 4 -4.977 -1.561 4.008 1.00 0.00 C ATOM 48 C PRO A 4 -5.106 -0.843 2.658 1.00 0.00 C ATOM 49 O PRO A 4 -4.158 -0.771 1.877 1.00 0.00 O ATOM 50 CB PRO A 4 -4.910 -0.576 5.178 1.00 0.00 C ATOM 51 CG PRO A 4 -3.409 -0.368 5.357 1.00 0.00 C ATOM 52 CD PRO A 4 -2.834 -1.748 5.045 1.00 0.00 C ATOM 0 HA PRO A 4 -5.864 -2.192 4.066 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.424 0.358 4.951 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.372 -0.983 6.077 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.023 0.393 4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.163 -0.047 6.369 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.834 -1.668 4.618 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.747 -2.350 5.950 1.00 0.00 H new ATOM 60 N HIS A 5 -6.313 -0.325 2.399 1.00 0.00 N ATOM 61 CA HIS A 5 -6.737 0.222 1.117 1.00 0.00 C ATOM 62 C HIS A 5 -5.930 1.447 0.685 1.00 0.00 C ATOM 63 O HIS A 5 -5.536 1.533 -0.477 1.00 0.00 O ATOM 64 CB HIS A 5 -8.230 0.561 1.194 1.00 0.00 C ATOM 65 CG HIS A 5 -8.789 1.105 -0.097 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.268 2.401 -0.215 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.945 0.546 -1.342 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.700 2.552 -1.478 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.530 1.455 -2.219 1.00 0.00 N ATOM 0 H HIS A 5 -7.045 -0.276 3.108 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.555 -0.537 0.357 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.784 -0.335 1.472 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.388 1.292 1.986 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.654 -0.460 -1.604 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.138 3.465 -1.854 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.772 1.315 -3.200 1.00 0.00 H new ATOM 77 N PHE A 6 -5.705 2.399 1.602 1.00 0.00 N ATOM 78 CA PHE A 6 -5.087 3.687 1.296 1.00 0.00 C ATOM 79 C PHE A 6 -3.713 3.550 0.632 1.00 0.00 C ATOM 80 O PHE A 6 -3.340 4.400 -0.172 1.00 0.00 O ATOM 81 CB PHE A 6 -5.020 4.566 2.550 1.00 0.00 C ATOM 82 CG PHE A 6 -4.125 4.050 3.661 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.748 4.349 3.656 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.676 3.320 4.731 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.926 3.904 4.705 1.00 0.00 C ATOM 86 CE2 PHE A 6 -3.853 2.881 5.783 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.476 3.164 5.764 1.00 0.00 C ATOM 0 H PHE A 6 -5.951 2.290 2.586 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.726 4.178 0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.674 5.558 2.259 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.029 4.683 2.945 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.324 4.921 2.844 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.733 3.097 4.744 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.870 4.131 4.697 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.279 2.326 6.606 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.841 2.812 6.564 1.00 0.00 H new ATOM 97 N CYS A 7 -2.975 2.480 0.955 1.00 0.00 N ATOM 98 CA CYS A 7 -1.685 2.160 0.356 1.00 0.00 C ATOM 99 C CYS A 7 -1.763 2.083 -1.171 1.00 0.00 C ATOM 100 O CYS A 7 -0.791 2.404 -1.848 1.00 0.00 O ATOM 101 CB CYS A 7 -1.184 0.827 0.917 1.00 0.00 C ATOM 102 SG CYS A 7 -0.958 0.789 2.712 1.00 0.00 S ATOM 0 H CYS A 7 -3.270 1.801 1.657 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.990 2.961 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.890 0.044 0.638 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.234 0.584 0.441 1.00 0.00 H new ATOM 107 N TYR A 8 -2.915 1.669 -1.711 1.00 0.00 N ATOM 108 CA TYR A 8 -3.124 1.465 -3.137 1.00 0.00 C ATOM 109 C TYR A 8 -3.831 2.661 -3.783 1.00 0.00 C ATOM 110 O TYR A 8 -3.994 2.680 -5.001 1.00 0.00 O ATOM 111 CB TYR A 8 -3.936 0.182 -3.333 1.00 0.00 C ATOM 112 CG TYR A 8 -3.319 -1.035 -2.670 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.121 -1.573 -3.174 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.921 -1.610 -1.535 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.566 -2.724 -2.590 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.368 -2.762 -0.952 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.202 -3.331 -1.494 1.00 0.00 C ATOM 118 OH TYR A 8 -1.689 -4.473 -0.958 1.00 0.00 O ATOM 0 H TYR A 8 -3.742 1.464 -1.151 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.155 1.371 -3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.939 0.333 -2.935 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.042 -0.011 -4.400 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.627 -1.101 -4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.809 -1.165 -1.112 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.651 -3.142 -2.983 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.838 -3.210 -0.089 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.809 -4.652 -1.350 1.00 0.00 H new ATOM 128 N GLU A 9 -4.226 3.664 -2.988 1.00 0.00 N ATOM 129 CA GLU A 9 -4.710 4.944 -3.484 1.00 0.00 C ATOM 130 C GLU A 9 -3.499 5.865 -3.626 1.00 0.00 C ATOM 131 O GLU A 9 -3.281 6.460 -4.679 1.00 0.00 O ATOM 132 CB GLU A 9 -5.757 5.525 -2.522 1.00 0.00 C ATOM 133 CG GLU A 9 -6.908 4.548 -2.243 1.00 0.00 C ATOM 134 CD GLU A 9 -7.572 4.057 -3.526 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.400 4.822 -4.065 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.240 2.926 -3.943 1.00 0.00 O ATOM 0 H GLU A 9 -4.215 3.601 -1.970 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.200 4.832 -4.451 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.274 5.790 -1.581 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.161 6.446 -2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.529 3.694 -1.682 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.653 5.037 -1.615 1.00 0.00 H new ATOM 143 N LEU A 10 -2.699 5.948 -2.557 1.00 0.00 N ATOM 144 CA LEU A 10 -1.396 6.587 -2.542 1.00 0.00 C ATOM 145 C LEU A 10 -0.367 5.519 -2.919 1.00 0.00 C ATOM 146 O LEU A 10 0.388 5.052 -2.070 1.00 0.00 O ATOM 147 CB LEU A 10 -1.143 7.185 -1.149 1.00 0.00 C ATOM 148 CG LEU A 10 -2.219 8.196 -0.707 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.907 8.691 0.709 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.308 9.401 -1.652 1.00 0.00 C ATOM 0 H LEU A 10 -2.958 5.556 -1.652 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.329 7.409 -3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.094 6.377 -0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.170 7.677 -1.145 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.179 7.681 -0.731 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.669 9.406 1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.900 7.845 1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.930 9.174 0.718 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.080 10.084 -1.298 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.348 9.918 -1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.559 9.058 -2.656 1.00 0.00 H new ATOM 162 N ASP A 11 -0.374 5.129 -4.202 1.00 0.00 N ATOM 163 CA ASP A 11 0.355 3.990 -4.758 1.00 0.00 C ATOM 164 C ASP A 11 1.850 3.971 -4.431 1.00 0.00 C ATOM 165 O ASP A 11 2.419 2.890 -4.290 1.00 0.00 O ATOM 166 CB ASP A 11 0.149 3.936 -6.275 1.00 0.00 C ATOM 167 CG ASP A 11 -1.303 3.635 -6.634 1.00 0.00 C ATOM 168 OD1 ASP A 11 -2.081 4.609 -6.725 1.00 0.00 O ATOM 169 OD2 ASP A 11 -1.608 2.435 -6.811 1.00 0.00 O ATOM 0 H ASP A 11 -0.915 5.626 -4.910 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.061 3.104 -4.278 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.444 4.888 -6.717 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.797 3.171 -6.704 1.00 0.00 H new ATOM 174 N TYR A 12 2.491 5.142 -4.317 1.00 0.00 N ATOM 175 CA TYR A 12 3.891 5.236 -3.918 1.00 0.00 C ATOM 176 C TYR A 12 4.103 4.555 -2.561 1.00 0.00 C ATOM 177 O TYR A 12 3.195 4.524 -1.734 1.00 0.00 O ATOM 178 CB TYR A 12 4.359 6.695 -3.928 1.00 0.00 C ATOM 179 CG TYR A 12 3.592 7.636 -3.019 1.00 0.00 C ATOM 180 CD1 TYR A 12 2.439 8.292 -3.491 1.00 0.00 C ATOM 181 CD2 TYR A 12 4.049 7.883 -1.711 1.00 0.00 C ATOM 182 CE1 TYR A 12 1.741 9.181 -2.657 1.00 0.00 C ATOM 183 CE2 TYR A 12 3.367 8.794 -0.888 1.00 0.00 C ATOM 184 CZ TYR A 12 2.202 9.429 -1.353 1.00 0.00 C ATOM 185 OH TYR A 12 1.517 10.287 -0.543 1.00 0.00 O ATOM 0 H TYR A 12 2.051 6.044 -4.499 1.00 0.00 H new ATOM 0 HA TYR A 12 4.509 4.705 -4.642 1.00 0.00 H new ATOM 0 HB2 TYR A 12 5.411 6.722 -3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.294 7.072 -4.949 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.090 8.111 -4.497 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.925 7.372 -1.340 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.850 9.674 -3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.738 9.007 0.104 1.00 0.00 H new ATOM 0 HH TYR A 12 1.967 10.347 0.325 1.00 0.00 H new ATOM 195 N GLU A 13 5.298 3.990 -2.346 1.00 0.00 N ATOM 196 CA GLU A 13 5.572 3.101 -1.225 1.00 0.00 C ATOM 197 C GLU A 13 5.777 3.820 0.113 1.00 0.00 C ATOM 198 O GLU A 13 6.858 3.752 0.695 1.00 0.00 O ATOM 199 CB GLU A 13 6.747 2.169 -1.563 1.00 0.00 C ATOM 200 CG GLU A 13 6.499 1.376 -2.853 1.00 0.00 C ATOM 201 CD GLU A 13 7.492 0.225 -2.992 1.00 0.00 C ATOM 202 OE1 GLU A 13 8.671 0.525 -3.283 1.00 0.00 O ATOM 203 OE2 GLU A 13 7.057 -0.932 -2.805 1.00 0.00 O ATOM 0 H GLU A 13 6.103 4.142 -2.953 1.00 0.00 H new ATOM 0 HA GLU A 13 4.673 2.502 -1.078 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.658 2.758 -1.669 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.910 1.476 -0.737 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.482 0.984 -2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.585 2.040 -3.713 1.00 0.00 H new ATOM 210 N LEU A 14 4.726 4.482 0.614 1.00 0.00 N ATOM 211 CA LEU A 14 4.678 4.992 1.979 1.00 0.00 C ATOM 212 C LEU A 14 4.337 3.856 2.954 1.00 0.00 C ATOM 213 O LEU A 14 4.704 3.923 4.126 1.00 0.00 O ATOM 214 CB LEU A 14 3.739 6.205 2.121 1.00 0.00 C ATOM 215 CG LEU A 14 2.430 6.230 1.308 1.00 0.00 C ATOM 216 CD1 LEU A 14 1.558 4.983 1.459 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.607 7.437 1.771 1.00 0.00 C ATOM 0 H LEU A 14 3.882 4.677 0.075 1.00 0.00 H new ATOM 0 HA LEU A 14 5.668 5.367 2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.475 6.296 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.309 7.096 1.857 1.00 0.00 H new ATOM 0 HG LEU A 14 2.721 6.280 0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.660 5.091 0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.116 4.107 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.276 4.861 2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.673 7.478 1.210 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.387 7.341 2.834 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.174 8.352 1.599 1.00 0.00 H new ATOM 229 N CYS A 15 3.663 2.807 2.465 1.00 0.00 N ATOM 230 CA CYS A 15 3.402 1.567 3.180 1.00 0.00 C ATOM 231 C CYS A 15 4.558 0.599 2.904 1.00 0.00 C ATOM 232 O CYS A 15 5.262 0.771 1.908 1.00 0.00 O ATOM 233 CB CYS A 15 2.070 0.992 2.685 1.00 0.00 C ATOM 234 SG CYS A 15 0.632 2.029 3.044 1.00 0.00 S ATOM 0 H CYS A 15 3.272 2.807 1.523 1.00 0.00 H new ATOM 0 HA CYS A 15 3.332 1.734 4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.132 0.838 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.919 0.013 3.139 1.00 0.00 H new ATOM 239 N PRO A 16 4.779 -0.418 3.755 1.00 0.00 N ATOM 240 CA PRO A 16 5.850 -1.384 3.560 1.00 0.00 C ATOM 241 C PRO A 16 5.685 -2.154 2.248 1.00 0.00 C ATOM 242 O PRO A 16 4.568 -2.390 1.787 1.00 0.00 O ATOM 243 CB PRO A 16 5.817 -2.304 4.785 1.00 0.00 C ATOM 244 CG PRO A 16 4.383 -2.169 5.294 1.00 0.00 C ATOM 245 CD PRO A 16 4.058 -0.710 4.983 1.00 0.00 C ATOM 0 HA PRO A 16 6.819 -0.892 3.475 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.053 -3.334 4.520 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.541 -1.995 5.539 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.705 -2.853 4.784 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.309 -2.383 6.360 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.986 -0.563 4.856 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.376 -0.053 5.793 1.00 0.00 H new ATOM 253 N ASP A 17 6.825 -2.528 1.654 1.00 0.00 N ATOM 254 CA ASP A 17 6.940 -3.116 0.325 1.00 0.00 C ATOM 255 C ASP A 17 6.036 -4.333 0.119 1.00 0.00 C ATOM 256 O ASP A 17 5.566 -4.545 -0.995 1.00 0.00 O ATOM 257 CB ASP A 17 8.403 -3.482 0.049 1.00 0.00 C ATOM 258 CG ASP A 17 9.305 -2.250 0.059 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.710 -1.853 1.174 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.571 -1.726 -1.044 1.00 0.00 O ATOM 0 H ASP A 17 7.730 -2.422 2.112 1.00 0.00 H new ATOM 0 HA ASP A 17 6.601 -2.364 -0.387 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.748 -4.192 0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.477 -3.980 -0.918 1.00 0.00 H new ATOM 265 N VAL A 18 5.791 -5.117 1.178 1.00 0.00 N ATOM 266 CA VAL A 18 4.936 -6.303 1.165 1.00 0.00 C ATOM 267 C VAL A 18 3.570 -6.048 0.510 1.00 0.00 C ATOM 268 O VAL A 18 3.028 -6.941 -0.137 1.00 0.00 O ATOM 269 CB VAL A 18 4.808 -6.854 2.597 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.010 -5.923 3.522 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.176 -8.252 2.603 1.00 0.00 C ATOM 0 H VAL A 18 6.198 -4.934 2.095 1.00 0.00 H new ATOM 0 HA VAL A 18 5.409 -7.059 0.539 1.00 0.00 H new ATOM 0 HB VAL A 18 5.825 -6.917 2.985 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.952 -6.362 4.518 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.507 -4.955 3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.004 -5.791 3.125 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.100 -8.612 3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.181 -8.203 2.161 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.798 -8.935 2.024 1.00 0.00 H new ATOM 281 N CYS A 19 3.025 -4.833 0.665 1.00 0.00 N ATOM 282 CA CYS A 19 1.782 -4.406 0.033 1.00 0.00 C ATOM 283 C CYS A 19 1.826 -4.592 -1.485 1.00 0.00 C ATOM 284 O CYS A 19 0.886 -5.119 -2.075 1.00 0.00 O ATOM 285 CB CYS A 19 1.545 -2.924 0.337 1.00 0.00 C ATOM 286 SG CYS A 19 1.085 -2.526 2.038 1.00 0.00 S ATOM 0 H CYS A 19 3.449 -4.110 1.246 1.00 0.00 H new ATOM 0 HA CYS A 19 0.976 -5.021 0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.452 -2.373 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.760 -2.559 -0.325 1.00 0.00 H new ATOM 291 N TYR A 20 2.920 -4.151 -2.113 1.00 0.00 N ATOM 292 CA TYR A 20 3.040 -4.027 -3.557 1.00 0.00 C ATOM 293 C TYR A 20 3.787 -5.233 -4.125 1.00 0.00 C ATOM 294 O TYR A 20 3.285 -5.905 -5.024 1.00 0.00 O ATOM 295 CB TYR A 20 3.765 -2.711 -3.878 1.00 0.00 C ATOM 296 CG TYR A 20 3.234 -1.507 -3.117 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.089 -0.826 -3.568 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.848 -1.112 -1.913 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.597 0.279 -2.851 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.357 -0.009 -1.197 1.00 0.00 C ATOM 301 CZ TYR A 20 2.246 0.704 -1.676 1.00 0.00 C ATOM 302 OH TYR A 20 1.805 1.799 -0.993 1.00 0.00 O ATOM 0 H TYR A 20 3.763 -3.865 -1.614 1.00 0.00 H new ATOM 0 HA TYR A 20 2.053 -4.007 -4.020 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.825 -2.829 -3.655 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.684 -2.516 -4.947 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.587 -1.152 -4.467 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.700 -1.660 -1.539 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.720 0.802 -3.202 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.834 0.292 -0.276 1.00 0.00 H new ATOM 0 HH TYR A 20 0.896 2.022 -1.284 1.00 0.00 H new ATOM 312 N VAL A 21 4.978 -5.504 -3.581 1.00 0.00 N ATOM 313 CA VAL A 21 5.810 -6.656 -3.885 1.00 0.00 C ATOM 314 C VAL A 21 5.892 -7.518 -2.620 1.00 0.00 C ATOM 315 O VAL A 21 6.917 -7.596 -1.947 1.00 0.00 O ATOM 316 CB VAL A 21 7.158 -6.186 -4.474 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.943 -5.207 -3.587 1.00 0.00 C ATOM 318 CG2 VAL A 21 8.046 -7.369 -4.879 1.00 0.00 C ATOM 0 H VAL A 21 5.402 -4.892 -2.884 1.00 0.00 H new ATOM 0 HA VAL A 21 5.389 -7.293 -4.663 1.00 0.00 H new ATOM 0 HB VAL A 21 6.880 -5.623 -5.365 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.874 -4.933 -4.083 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.346 -4.311 -3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.167 -5.681 -2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.985 -6.996 -5.289 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.252 -7.986 -4.004 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.534 -7.967 -5.632 1.00 0.00 H new HETATM 328 N NH2 A 22 4.779 -8.173 -2.283 1.00 0.00 N TER 331 NH2 A 22