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 Set 1.1: A 1 VAL N :NH3+ -127:sc= 0.313 (180deg=-0.444) USER MOD Set 1.2: A 8 TYR OH : rot 1:sc= 0.896 USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.36) USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0114 USER MOD Single : A 20 TYR OH : rot 20:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -0.539 -7.249 -0.678 1.00 0.00 N ATOM 2 CA VAL A 1 -1.972 -7.446 -0.963 1.00 0.00 C ATOM 3 C VAL A 1 -2.811 -7.158 0.282 1.00 0.00 C ATOM 4 O VAL A 1 -3.688 -6.295 0.256 1.00 0.00 O ATOM 5 CB VAL A 1 -2.246 -8.857 -1.522 1.00 0.00 C ATOM 6 CG1 VAL A 1 -3.738 -9.049 -1.830 1.00 0.00 C ATOM 7 CG2 VAL A 1 -1.446 -9.106 -2.808 1.00 0.00 C ATOM 0 H1 VAL A 1 -0.131 -6.600 -1.381 1.00 0.00 H new ATOM 0 H2 VAL A 1 -0.427 -6.844 0.273 1.00 0.00 H new ATOM 0 H3 VAL A 1 -0.047 -8.164 -0.725 1.00 0.00 H new ATOM 0 HA VAL A 1 -2.266 -6.736 -1.736 1.00 0.00 H new ATOM 0 HB VAL A 1 -1.937 -9.568 -0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -3.902 -10.052 -2.223 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.318 -8.917 -0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.054 -8.314 -2.570 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -1.658 -10.108 -3.180 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -1.730 -8.371 -3.561 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.380 -9.016 -2.597 1.00 0.00 H new ATOM 19 N GLN A 2 -2.536 -7.885 1.371 1.00 0.00 N ATOM 20 CA GLN A 2 -3.262 -7.775 2.628 1.00 0.00 C ATOM 21 C GLN A 2 -2.721 -6.594 3.438 1.00 0.00 C ATOM 22 O GLN A 2 -2.080 -6.782 4.470 1.00 0.00 O ATOM 23 CB GLN A 2 -3.159 -9.099 3.399 1.00 0.00 C ATOM 24 CG GLN A 2 -3.821 -10.251 2.631 1.00 0.00 C ATOM 25 CD GLN A 2 -3.735 -11.562 3.408 1.00 0.00 C ATOM 26 OE1 GLN A 2 -2.983 -12.459 3.035 1.00 0.00 O ATOM 27 NE2 GLN A 2 -4.507 -11.679 4.490 1.00 0.00 N ATOM 0 H GLN A 2 -1.787 -8.577 1.397 1.00 0.00 H new ATOM 0 HA GLN A 2 -4.318 -7.584 2.435 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.110 -9.336 3.579 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.633 -8.991 4.374 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -4.866 -10.009 2.439 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.337 -10.369 1.661 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -5.118 -10.910 4.766 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.486 -12.537 5.041 1.00 0.00 H new ATOM 36 N CYS A 3 -2.994 -5.375 2.957 1.00 0.00 N ATOM 37 CA CYS A 3 -2.642 -4.118 3.606 1.00 0.00 C ATOM 38 C CYS A 3 -3.827 -3.151 3.476 1.00 0.00 C ATOM 39 O CYS A 3 -4.711 -3.398 2.655 1.00 0.00 O ATOM 40 CB CYS A 3 -1.378 -3.540 2.958 1.00 0.00 C ATOM 41 SG CYS A 3 0.109 -4.562 3.118 1.00 0.00 S ATOM 0 H CYS A 3 -3.484 -5.238 2.073 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.432 -4.279 4.663 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.575 -3.377 1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.177 -2.564 3.399 1.00 0.00 H new ATOM 46 N PRO A 4 -3.878 -2.059 4.264 1.00 0.00 N ATOM 47 CA PRO A 4 -4.948 -1.071 4.197 1.00 0.00 C ATOM 48 C PRO A 4 -5.205 -0.519 2.793 1.00 0.00 C ATOM 49 O PRO A 4 -4.317 -0.510 1.942 1.00 0.00 O ATOM 50 CB PRO A 4 -4.529 0.049 5.147 1.00 0.00 C ATOM 51 CG PRO A 4 -3.712 -0.690 6.201 1.00 0.00 C ATOM 52 CD PRO A 4 -2.982 -1.744 5.370 1.00 0.00 C ATOM 0 HA PRO A 4 -5.892 -1.539 4.477 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.938 0.811 4.638 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.391 0.553 5.584 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.018 -0.026 6.716 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.346 -1.142 6.964 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.028 -1.364 5.006 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.766 -2.632 5.965 1.00 0.00 H new ATOM 60 N HIS A 5 -6.438 -0.052 2.568 1.00 0.00 N ATOM 61 CA HIS A 5 -6.900 0.460 1.285 1.00 0.00 C ATOM 62 C HIS A 5 -6.024 1.607 0.774 1.00 0.00 C ATOM 63 O HIS A 5 -5.669 1.620 -0.403 1.00 0.00 O ATOM 64 CB HIS A 5 -8.371 0.889 1.398 1.00 0.00 C ATOM 65 CG HIS A 5 -8.596 2.053 2.331 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.738 3.355 1.875 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.642 2.143 3.702 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.846 4.147 2.955 1.00 0.00 C ATOM 69 NE2 HIS A 5 -8.792 3.467 4.102 1.00 0.00 N ATOM 0 H HIS A 5 -7.154 -0.021 3.293 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.819 -0.341 0.550 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.740 1.153 0.407 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.962 0.040 1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.571 1.302 4.376 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.964 5.219 2.901 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -8.848 3.833 5.052 1.00 0.00 H new ATOM 77 N PHE A 6 -5.683 2.562 1.652 1.00 0.00 N ATOM 78 CA PHE A 6 -4.970 3.782 1.292 1.00 0.00 C ATOM 79 C PHE A 6 -3.617 3.504 0.635 1.00 0.00 C ATOM 80 O PHE A 6 -3.173 4.304 -0.187 1.00 0.00 O ATOM 81 CB PHE A 6 -4.844 4.717 2.501 1.00 0.00 C ATOM 82 CG PHE A 6 -4.120 4.149 3.709 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.713 4.163 3.765 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.856 3.678 4.813 1.00 0.00 C ATOM 85 CE1 PHE A 6 -2.047 3.673 4.902 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.189 3.198 5.953 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.784 3.185 5.993 1.00 0.00 C ATOM 0 H PHE A 6 -5.902 2.501 2.646 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.567 4.292 0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.325 5.621 2.183 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.846 5.016 2.810 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.144 4.551 2.933 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.936 3.686 4.784 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.968 3.672 4.936 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.756 2.839 6.799 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.272 2.800 6.862 1.00 0.00 H new ATOM 97 N CYS A 7 -2.981 2.372 0.970 1.00 0.00 N ATOM 98 CA CYS A 7 -1.756 1.907 0.330 1.00 0.00 C ATOM 99 C CYS A 7 -1.911 1.880 -1.192 1.00 0.00 C ATOM 100 O CYS A 7 -0.982 2.234 -1.913 1.00 0.00 O ATOM 101 CB CYS A 7 -1.400 0.500 0.832 1.00 0.00 C ATOM 102 SG CYS A 7 -1.259 0.309 2.628 1.00 0.00 S ATOM 0 H CYS A 7 -3.314 1.749 1.706 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.956 2.601 0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.158 -0.195 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.454 0.203 0.380 1.00 0.00 H new ATOM 107 N TYR A 8 -3.089 1.459 -1.669 1.00 0.00 N ATOM 108 CA TYR A 8 -3.394 1.241 -3.076 1.00 0.00 C ATOM 109 C TYR A 8 -4.168 2.408 -3.699 1.00 0.00 C ATOM 110 O TYR A 8 -4.423 2.383 -4.901 1.00 0.00 O ATOM 111 CB TYR A 8 -4.163 -0.078 -3.203 1.00 0.00 C ATOM 112 CG TYR A 8 -3.463 -1.235 -2.515 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.234 -1.701 -3.017 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.985 -1.783 -1.327 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.552 -2.739 -2.362 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.304 -2.825 -0.674 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.087 -3.302 -1.190 1.00 0.00 C ATOM 118 OH TYR A 8 -1.427 -4.311 -0.555 1.00 0.00 O ATOM 0 H TYR A 8 -3.880 1.255 -1.058 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.460 1.182 -3.635 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.158 0.044 -2.776 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.296 -0.316 -4.258 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.814 -1.259 -3.909 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.909 -1.402 -0.918 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.616 -3.105 -2.758 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.716 -3.259 0.225 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.599 -4.515 -1.038 1.00 0.00 H new ATOM 128 N GLU A 9 -4.514 3.437 -2.911 1.00 0.00 N ATOM 129 CA GLU A 9 -5.058 4.686 -3.429 1.00 0.00 C ATOM 130 C GLU A 9 -3.879 5.610 -3.723 1.00 0.00 C ATOM 131 O GLU A 9 -3.760 6.145 -4.823 1.00 0.00 O ATOM 132 CB GLU A 9 -6.012 5.331 -2.412 1.00 0.00 C ATOM 133 CG GLU A 9 -7.193 4.429 -2.032 1.00 0.00 C ATOM 134 CD GLU A 9 -7.986 3.969 -3.251 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.722 4.816 -3.802 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.842 2.780 -3.610 1.00 0.00 O ATOM 0 H GLU A 9 -4.421 3.419 -1.895 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.635 4.501 -4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.454 5.586 -1.511 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.395 6.265 -2.824 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.823 3.557 -1.492 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.854 4.967 -1.353 1.00 0.00 H new ATOM 143 N LEU A 10 -2.992 5.765 -2.734 1.00 0.00 N ATOM 144 CA LEU A 10 -1.707 6.425 -2.879 1.00 0.00 C ATOM 145 C LEU A 10 -0.737 5.347 -3.369 1.00 0.00 C ATOM 146 O LEU A 10 0.082 4.848 -2.602 1.00 0.00 O ATOM 147 CB LEU A 10 -1.300 7.042 -1.531 1.00 0.00 C ATOM 148 CG LEU A 10 -2.010 8.375 -1.220 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.541 8.282 -1.240 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.585 8.876 0.165 1.00 0.00 C ATOM 0 H LEU A 10 -3.161 5.423 -1.788 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.722 7.249 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.518 6.330 -0.735 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.222 7.205 -1.527 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.711 9.062 -2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.968 9.259 -1.012 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.873 7.962 -2.228 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.871 7.559 -0.494 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.089 9.818 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.858 8.137 0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.506 9.029 0.181 1.00 0.00 H new ATOM 162 N ASP A 11 -0.874 4.990 -4.655 1.00 0.00 N ATOM 163 CA ASP A 11 -0.249 3.854 -5.333 1.00 0.00 C ATOM 164 C ASP A 11 1.257 3.700 -5.107 1.00 0.00 C ATOM 165 O ASP A 11 1.755 2.575 -5.121 1.00 0.00 O ATOM 166 CB ASP A 11 -0.534 3.937 -6.837 1.00 0.00 C ATOM 167 CG ASP A 11 -2.025 3.820 -7.143 1.00 0.00 C ATOM 168 OD1 ASP A 11 -2.496 2.667 -7.244 1.00 0.00 O ATOM 169 OD2 ASP A 11 -2.665 4.886 -7.271 1.00 0.00 O ATOM 0 H ASP A 11 -1.466 5.527 -5.289 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.699 2.968 -4.884 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.157 4.883 -7.226 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.006 3.143 -7.353 1.00 0.00 H new ATOM 174 N TYR A 12 1.986 4.805 -4.913 1.00 0.00 N ATOM 175 CA TYR A 12 3.408 4.773 -4.583 1.00 0.00 C ATOM 176 C TYR A 12 3.655 4.009 -3.277 1.00 0.00 C ATOM 177 O TYR A 12 2.717 3.737 -2.531 1.00 0.00 O ATOM 178 CB TYR A 12 3.964 6.201 -4.526 1.00 0.00 C ATOM 179 CG TYR A 12 3.154 7.196 -3.712 1.00 0.00 C ATOM 180 CD1 TYR A 12 3.253 7.230 -2.307 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.284 8.087 -4.370 1.00 0.00 C ATOM 182 CE1 TYR A 12 2.534 8.192 -1.575 1.00 0.00 C ATOM 183 CE2 TYR A 12 1.564 9.045 -3.637 1.00 0.00 C ATOM 184 CZ TYR A 12 1.709 9.114 -2.242 1.00 0.00 C ATOM 185 OH TYR A 12 1.046 10.072 -1.533 1.00 0.00 O ATOM 0 H TYR A 12 1.602 5.747 -4.982 1.00 0.00 H new ATOM 0 HA TYR A 12 3.941 4.235 -5.367 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.973 6.161 -4.116 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.049 6.578 -5.545 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.881 6.518 -1.792 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.170 8.033 -5.443 1.00 0.00 H new ATOM 0 HE1 TYR A 12 2.616 8.222 -0.499 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.900 9.728 -4.146 1.00 0.00 H new ATOM 0 HH TYR A 12 0.521 10.628 -2.146 1.00 0.00 H new ATOM 195 N GLU A 13 4.918 3.652 -3.005 1.00 0.00 N ATOM 196 CA GLU A 13 5.287 2.857 -1.844 1.00 0.00 C ATOM 197 C GLU A 13 5.166 3.687 -0.563 1.00 0.00 C ATOM 198 O GLU A 13 6.150 4.203 -0.037 1.00 0.00 O ATOM 199 CB GLU A 13 6.679 2.245 -2.041 1.00 0.00 C ATOM 200 CG GLU A 13 6.964 1.211 -0.947 1.00 0.00 C ATOM 201 CD GLU A 13 8.284 0.491 -1.191 1.00 0.00 C ATOM 202 OE1 GLU A 13 8.271 -0.453 -2.011 1.00 0.00 O ATOM 203 OE2 GLU A 13 9.282 0.897 -0.557 1.00 0.00 O ATOM 0 H GLU A 13 5.710 3.912 -3.592 1.00 0.00 H new ATOM 0 HA GLU A 13 4.592 2.024 -1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.741 1.774 -3.022 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.436 3.029 -2.016 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.992 1.705 0.024 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.153 0.484 -0.912 1.00 0.00 H new ATOM 210 N LEU A 14 3.929 3.797 -0.077 1.00 0.00 N ATOM 211 CA LEU A 14 3.545 4.484 1.141 1.00 0.00 C ATOM 212 C LEU A 14 3.659 3.508 2.309 1.00 0.00 C ATOM 213 O LEU A 14 4.251 3.827 3.338 1.00 0.00 O ATOM 214 CB LEU A 14 2.108 4.985 0.946 1.00 0.00 C ATOM 215 CG LEU A 14 1.442 5.569 2.199 1.00 0.00 C ATOM 216 CD1 LEU A 14 2.240 6.727 2.807 1.00 0.00 C ATOM 217 CD2 LEU A 14 0.064 6.082 1.781 1.00 0.00 C ATOM 0 H LEU A 14 3.129 3.383 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 14 4.191 5.335 1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.109 5.747 0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.498 4.158 0.583 1.00 0.00 H new ATOM 0 HG LEU A 14 1.383 4.790 2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.722 7.101 3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.233 6.376 3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.333 7.529 2.074 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.444 6.507 2.647 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.178 6.849 1.015 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.526 5.257 1.383 1.00 0.00 H new ATOM 229 N CYS A 15 3.089 2.314 2.127 1.00 0.00 N ATOM 230 CA CYS A 15 3.085 1.238 3.106 1.00 0.00 C ATOM 231 C CYS A 15 4.332 0.362 2.900 1.00 0.00 C ATOM 232 O CYS A 15 5.091 0.605 1.961 1.00 0.00 O ATOM 233 CB CYS A 15 1.766 0.475 2.927 1.00 0.00 C ATOM 234 SG CYS A 15 0.303 1.525 3.137 1.00 0.00 S ATOM 0 H CYS A 15 2.603 2.068 1.264 1.00 0.00 H new ATOM 0 HA CYS A 15 3.136 1.602 4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.744 0.027 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.725 -0.343 3.647 1.00 0.00 H new ATOM 239 N PRO A 16 4.591 -0.644 3.755 1.00 0.00 N ATOM 240 CA PRO A 16 5.739 -1.528 3.605 1.00 0.00 C ATOM 241 C PRO A 16 5.774 -2.230 2.243 1.00 0.00 C ATOM 242 O PRO A 16 4.729 -2.513 1.660 1.00 0.00 O ATOM 243 CB PRO A 16 5.641 -2.528 4.760 1.00 0.00 C ATOM 244 CG PRO A 16 4.913 -1.726 5.835 1.00 0.00 C ATOM 245 CD PRO A 16 3.906 -0.932 5.006 1.00 0.00 C ATOM 0 HA PRO A 16 6.670 -0.962 3.640 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.086 -3.422 4.476 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.624 -2.857 5.096 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.423 -2.371 6.565 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.590 -1.075 6.388 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.996 -1.507 4.834 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.612 -0.014 5.515 1.00 0.00 H new ATOM 253 N ASP A 17 6.991 -2.497 1.749 1.00 0.00 N ATOM 254 CA ASP A 17 7.279 -3.047 0.427 1.00 0.00 C ATOM 255 C ASP A 17 6.396 -4.246 0.076 1.00 0.00 C ATOM 256 O ASP A 17 5.884 -4.318 -1.041 1.00 0.00 O ATOM 257 CB ASP A 17 8.757 -3.457 0.345 1.00 0.00 C ATOM 258 CG ASP A 17 9.715 -2.274 0.486 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.715 -1.663 1.577 1.00 0.00 O ATOM 260 OD2 ASP A 17 10.437 -2.006 -0.499 1.00 0.00 O ATOM 0 H ASP A 17 7.838 -2.325 2.290 1.00 0.00 H new ATOM 0 HA ASP A 17 7.060 -2.262 -0.297 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.970 -4.185 1.128 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.938 -3.952 -0.609 1.00 0.00 H new ATOM 265 N VAL A 18 6.230 -5.177 1.026 1.00 0.00 N ATOM 266 CA VAL A 18 5.462 -6.410 0.876 1.00 0.00 C ATOM 267 C VAL A 18 4.054 -6.171 0.317 1.00 0.00 C ATOM 268 O VAL A 18 3.555 -6.997 -0.444 1.00 0.00 O ATOM 269 CB VAL A 18 5.446 -7.177 2.212 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.682 -6.435 3.317 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.861 -8.584 2.042 1.00 0.00 C ATOM 0 H VAL A 18 6.645 -5.083 1.953 1.00 0.00 H new ATOM 0 HA VAL A 18 5.959 -7.030 0.129 1.00 0.00 H new ATOM 0 HB VAL A 18 6.488 -7.253 2.522 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.705 -7.024 4.234 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.150 -5.467 3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.648 -6.286 3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.864 -9.098 3.003 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.838 -8.511 1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.464 -9.145 1.328 1.00 0.00 H new ATOM 281 N CYS A 19 3.423 -5.046 0.680 1.00 0.00 N ATOM 282 CA CYS A 19 2.090 -4.677 0.217 1.00 0.00 C ATOM 283 C CYS A 19 2.023 -4.607 -1.310 1.00 0.00 C ATOM 284 O CYS A 19 1.006 -4.974 -1.895 1.00 0.00 O ATOM 285 CB CYS A 19 1.683 -3.329 0.823 1.00 0.00 C ATOM 286 SG CYS A 19 1.627 -3.276 2.631 1.00 0.00 S ATOM 0 H CYS A 19 3.835 -4.361 1.313 1.00 0.00 H new ATOM 0 HA CYS A 19 1.395 -5.450 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.382 -2.568 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.700 -3.059 0.438 1.00 0.00 H new ATOM 291 N TYR A 20 3.100 -4.133 -1.946 1.00 0.00 N ATOM 292 CA TYR A 20 3.158 -3.859 -3.374 1.00 0.00 C ATOM 293 C TYR A 20 3.847 -5.003 -4.116 1.00 0.00 C ATOM 294 O TYR A 20 3.363 -5.434 -5.161 1.00 0.00 O ATOM 295 CB TYR A 20 3.897 -2.534 -3.597 1.00 0.00 C ATOM 296 CG TYR A 20 3.287 -1.369 -2.842 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.234 -0.628 -3.409 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.729 -1.068 -1.541 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.646 0.427 -2.690 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.132 -0.020 -0.822 1.00 0.00 C ATOM 301 CZ TYR A 20 2.101 0.738 -1.397 1.00 0.00 C ATOM 302 OH TYR A 20 1.554 1.772 -0.694 1.00 0.00 O ATOM 0 H TYR A 20 3.975 -3.926 -1.463 1.00 0.00 H new ATOM 0 HA TYR A 20 2.146 -3.776 -3.771 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.937 -2.651 -3.291 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.902 -2.304 -4.662 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.877 -0.870 -4.399 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.527 -1.643 -1.095 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.844 0.999 -3.132 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.468 0.204 0.180 1.00 0.00 H new ATOM 0 HH TYR A 20 0.672 1.988 -1.062 1.00 0.00 H new ATOM 312 N VAL A 21 4.977 -5.486 -3.582 1.00 0.00 N ATOM 313 CA VAL A 21 5.793 -6.520 -4.207 1.00 0.00 C ATOM 314 C VAL A 21 6.599 -7.293 -3.157 1.00 0.00 C ATOM 315 O VAL A 21 6.666 -8.519 -3.210 1.00 0.00 O ATOM 316 CB VAL A 21 6.672 -5.905 -5.315 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.647 -4.833 -4.805 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.449 -6.991 -6.070 1.00 0.00 C ATOM 0 H VAL A 21 5.350 -5.160 -2.690 1.00 0.00 H new ATOM 0 HA VAL A 21 5.143 -7.252 -4.686 1.00 0.00 H new ATOM 0 HB VAL A 21 5.978 -5.408 -5.993 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.231 -4.446 -5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.085 -4.019 -4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.317 -5.272 -4.066 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.060 -6.529 -6.845 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.092 -7.529 -5.374 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.748 -7.688 -6.529 1.00 0.00 H new HETATM 328 N NH2 A 22 7.213 -6.596 -2.199 1.00 0.00 N TER 331 NH2 A 22