USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 268 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.283 -10.120 -13.375 1.00 0.00 N ATOM 2 CA ALA A 1 13.034 -9.954 -12.604 1.00 0.00 C ATOM 3 C ALA A 1 13.114 -8.640 -11.763 1.00 0.00 C ATOM 4 O ALA A 1 13.901 -8.616 -10.809 1.00 0.00 O ATOM 5 CB ALA A 1 12.800 -11.197 -11.723 1.00 0.00 C ATOM 0 H1 ALA A 1 14.231 -10.994 -13.936 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.408 -9.307 -14.012 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.090 -10.175 -12.721 1.00 0.00 H new ATOM 0 HA ALA A 1 12.181 -9.865 -13.277 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.878 -11.072 -11.155 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.720 -12.081 -12.355 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.636 -11.318 -11.035 1.00 0.00 H new ATOM 13 N PRO A 2 12.349 -7.539 -12.043 1.00 0.00 N ATOM 14 CA PRO A 2 12.475 -6.259 -11.298 1.00 0.00 C ATOM 15 C PRO A 2 11.765 -6.288 -9.912 1.00 0.00 C ATOM 16 O PRO A 2 10.587 -6.651 -9.812 1.00 0.00 O ATOM 17 CB PRO A 2 11.847 -5.244 -12.274 1.00 0.00 C ATOM 18 CG PRO A 2 10.833 -6.039 -13.098 1.00 0.00 C ATOM 19 CD PRO A 2 11.452 -7.433 -13.213 1.00 0.00 C ATOM 0 HA PRO A 2 13.504 -6.018 -11.033 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.362 -4.430 -11.735 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.606 -4.794 -12.914 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.861 -6.074 -12.606 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.678 -5.590 -14.079 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.687 -8.209 -13.198 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.003 -7.547 -14.147 1.00 0.00 H new ATOM 27 N ARG A 3 12.498 -5.882 -8.857 1.00 0.00 N ATOM 28 CA ARG A 3 11.966 -5.820 -7.474 1.00 0.00 C ATOM 29 C ARG A 3 11.283 -4.439 -7.280 1.00 0.00 C ATOM 30 O ARG A 3 11.944 -3.399 -7.186 1.00 0.00 O ATOM 31 CB ARG A 3 13.119 -6.081 -6.461 1.00 0.00 C ATOM 32 CG ARG A 3 12.694 -6.511 -5.036 1.00 0.00 C ATOM 33 CD ARG A 3 12.081 -5.407 -4.150 1.00 0.00 C ATOM 34 NE ARG A 3 11.735 -5.928 -2.806 1.00 0.00 N ATOM 35 CZ ARG A 3 11.088 -5.221 -1.858 1.00 0.00 C ATOM 36 NH1 ARG A 3 10.702 -3.954 -2.005 1.00 0.00 N ATOM 37 NH2 ARG A 3 10.821 -5.819 -0.712 1.00 0.00 N ATOM 0 H ARG A 3 13.472 -5.588 -8.935 1.00 0.00 H new ATOM 0 HA ARG A 3 11.217 -6.592 -7.296 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.768 -6.854 -6.873 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.716 -5.173 -6.381 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.971 -7.322 -5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 3 13.567 -6.916 -4.525 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.787 -4.582 -4.052 1.00 0.00 H new ATOM 0 HD3 ARG A 3 11.187 -5.007 -4.629 1.00 0.00 H new ATOM 0 HE ARG A 3 12.005 -6.886 -2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.893 -3.461 -2.877 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.215 -3.478 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.103 -6.788 -0.565 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.333 -5.312 0.026 1.00 0.00 H new ATOM 51 N LEU A 4 9.944 -4.467 -7.214 1.00 0.00 N ATOM 52 CA LEU A 4 9.108 -3.256 -7.048 1.00 0.00 C ATOM 53 C LEU A 4 9.102 -2.768 -5.560 1.00 0.00 C ATOM 54 O LEU A 4 8.793 -3.587 -4.686 1.00 0.00 O ATOM 55 CB LEU A 4 7.658 -3.571 -7.501 1.00 0.00 C ATOM 56 CG LEU A 4 7.424 -3.950 -8.992 1.00 0.00 C ATOM 57 CD1 LEU A 4 5.927 -4.228 -9.203 1.00 0.00 C ATOM 58 CD2 LEU A 4 7.901 -2.882 -9.997 1.00 0.00 C ATOM 0 H LEU A 4 9.403 -5.330 -7.274 1.00 0.00 H new ATOM 0 HA LEU A 4 9.528 -2.459 -7.662 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.287 -4.391 -6.886 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.042 -2.700 -7.277 1.00 0.00 H new ATOM 0 HG LEU A 4 8.027 -4.836 -9.190 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.750 -4.495 -10.245 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.616 -5.051 -8.560 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.353 -3.336 -8.954 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.702 -3.223 -11.013 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.368 -1.949 -9.817 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.971 -2.718 -9.873 1.00 0.00 H new ATOM 70 N PRO A 5 9.361 -1.466 -5.223 1.00 0.00 N ATOM 71 CA PRO A 5 9.125 -0.903 -3.859 1.00 0.00 C ATOM 72 C PRO A 5 7.692 -1.099 -3.282 1.00 0.00 C ATOM 73 O PRO A 5 6.779 -1.474 -4.014 1.00 0.00 O ATOM 74 CB PRO A 5 9.430 0.597 -4.072 1.00 0.00 C ATOM 75 CG PRO A 5 10.397 0.655 -5.250 1.00 0.00 C ATOM 76 CD PRO A 5 9.908 -0.467 -6.164 1.00 0.00 C ATOM 0 HA PRO A 5 9.741 -1.413 -3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.519 1.156 -4.285 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.873 1.038 -3.179 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.364 1.623 -5.749 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.427 0.495 -4.933 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.148 -0.114 -6.861 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.721 -0.881 -6.761 1.00 0.00 H new ATOM 84 N GLN A 6 7.481 -0.810 -1.989 1.00 0.00 N ATOM 85 CA GLN A 6 6.126 -0.749 -1.386 1.00 0.00 C ATOM 86 C GLN A 6 5.446 0.605 -1.752 1.00 0.00 C ATOM 87 O GLN A 6 6.085 1.661 -1.844 1.00 0.00 O ATOM 88 CB GLN A 6 6.227 -0.935 0.159 1.00 0.00 C ATOM 89 CG GLN A 6 5.327 -2.026 0.783 1.00 0.00 C ATOM 90 CD GLN A 6 3.805 -1.837 0.638 1.00 0.00 C ATOM 91 OE1 GLN A 6 3.250 -0.761 0.860 1.00 0.00 O ATOM 92 NE2 GLN A 6 3.096 -2.892 0.278 1.00 0.00 N ATOM 0 H GLN A 6 8.234 -0.612 -1.330 1.00 0.00 H new ATOM 0 HA GLN A 6 5.510 -1.555 -1.784 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.263 -1.164 0.408 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.988 0.017 0.633 1.00 0.00 H new ATOM 0 HG2 GLN A 6 5.595 -2.984 0.336 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.561 -2.093 1.845 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.561 -3.781 0.095 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.083 -2.817 0.183 1.00 0.00 H new ATOM 101 N CYS A 7 4.125 0.535 -1.945 1.00 0.00 N ATOM 102 CA CYS A 7 3.294 1.713 -2.310 1.00 0.00 C ATOM 103 C CYS A 7 3.079 2.704 -1.121 1.00 0.00 C ATOM 104 O CYS A 7 3.191 2.347 0.056 1.00 0.00 O ATOM 105 CB CYS A 7 1.929 1.234 -2.859 1.00 0.00 C ATOM 106 SG CYS A 7 2.044 0.429 -4.470 1.00 0.00 S ATOM 0 H CYS A 7 3.593 -0.331 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 7 3.837 2.264 -3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.483 0.541 -2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.257 2.089 -2.936 1.00 0.00 H new ATOM 111 N GLN A 8 2.757 3.959 -1.477 1.00 0.00 N ATOM 112 CA GLN A 8 2.374 5.033 -0.512 1.00 0.00 C ATOM 113 C GLN A 8 0.854 5.407 -0.537 1.00 0.00 C ATOM 114 O GLN A 8 0.294 5.691 0.526 1.00 0.00 O ATOM 115 CB GLN A 8 3.295 6.276 -0.718 1.00 0.00 C ATOM 116 CG GLN A 8 3.116 7.083 -2.032 1.00 0.00 C ATOM 117 CD GLN A 8 4.207 8.137 -2.271 1.00 0.00 C ATOM 118 OE1 GLN A 8 4.190 9.221 -1.691 1.00 0.00 O ATOM 119 NE2 GLN A 8 5.172 7.854 -3.133 1.00 0.00 N ATOM 0 H GLN A 8 2.752 4.271 -2.448 1.00 0.00 H new ATOM 0 HA GLN A 8 2.531 4.634 0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.137 6.955 0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.331 5.941 -0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.104 6.390 -2.873 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.145 7.578 -2.013 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.181 6.953 -3.611 1.00 0.00 H new ATOM 0 HE22 GLN A 8 5.906 8.537 -3.319 1.00 0.00 H new ATOM 128 N GLY A 9 0.212 5.445 -1.724 1.00 0.00 N ATOM 129 CA GLY A 9 -1.142 6.011 -1.911 1.00 0.00 C ATOM 130 C GLY A 9 -1.067 7.114 -2.978 1.00 0.00 C ATOM 131 O GLY A 9 -0.771 8.265 -2.646 1.00 0.00 O ATOM 0 H GLY A 9 0.621 5.082 -2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.839 5.232 -2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.515 6.418 -0.971 1.00 0.00 H new ATOM 135 N ASP A 10 -1.289 6.736 -4.257 1.00 0.00 N ATOM 136 CA ASP A 10 -1.044 7.594 -5.455 1.00 0.00 C ATOM 137 C ASP A 10 0.491 7.848 -5.618 1.00 0.00 C ATOM 138 O ASP A 10 1.041 8.794 -5.046 1.00 0.00 O ATOM 139 CB ASP A 10 -1.928 8.878 -5.468 1.00 0.00 C ATOM 140 CG ASP A 10 -2.024 9.565 -6.836 1.00 0.00 C ATOM 141 OD1 ASP A 10 -1.073 10.279 -7.226 1.00 0.00 O ATOM 142 OD2 ASP A 10 -3.053 9.393 -7.527 1.00 0.00 O ATOM 0 H ASP A 10 -1.649 5.813 -4.498 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.368 7.061 -6.349 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.932 8.617 -5.135 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.527 9.588 -4.745 1.00 0.00 H new ATOM 147 N ASP A 11 1.168 6.951 -6.356 1.00 0.00 N ATOM 148 CA ASP A 11 2.651 6.835 -6.337 1.00 0.00 C ATOM 149 C ASP A 11 3.346 7.612 -7.492 1.00 0.00 C ATOM 150 O ASP A 11 2.742 7.967 -8.510 1.00 0.00 O ATOM 151 CB ASP A 11 3.008 5.319 -6.404 1.00 0.00 C ATOM 152 CG ASP A 11 2.870 4.589 -5.066 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.741 4.202 -4.691 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.902 4.407 -4.384 1.00 0.00 O ATOM 0 H ASP A 11 0.713 6.286 -6.982 1.00 0.00 H new ATOM 0 HA ASP A 11 3.021 7.290 -5.418 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.363 4.836 -7.138 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.032 5.213 -6.761 1.00 0.00 H new ATOM 159 N GLN A 12 4.665 7.817 -7.313 1.00 0.00 N ATOM 160 CA GLN A 12 5.583 8.279 -8.393 1.00 0.00 C ATOM 161 C GLN A 12 6.027 7.133 -9.363 1.00 0.00 C ATOM 162 O GLN A 12 6.021 7.361 -10.576 1.00 0.00 O ATOM 163 CB GLN A 12 6.827 8.984 -7.778 1.00 0.00 C ATOM 164 CG GLN A 12 6.563 10.256 -6.935 1.00 0.00 C ATOM 165 CD GLN A 12 6.010 11.455 -7.728 1.00 0.00 C ATOM 166 OE1 GLN A 12 6.730 12.121 -8.470 1.00 0.00 O ATOM 167 NE2 GLN A 12 4.728 11.758 -7.592 1.00 0.00 N ATOM 0 H GLN A 12 5.132 7.669 -6.419 1.00 0.00 H new ATOM 0 HA GLN A 12 5.019 8.990 -8.997 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.350 8.263 -7.150 1.00 0.00 H new ATOM 0 HB3 GLN A 12 7.503 9.249 -8.591 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.859 10.008 -6.141 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.494 10.555 -6.454 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.135 11.202 -6.975 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.333 12.547 -8.104 1.00 0.00 H new ATOM 176 N GLU A 13 6.398 5.934 -8.856 1.00 0.00 N ATOM 177 CA GLU A 13 6.773 4.754 -9.684 1.00 0.00 C ATOM 178 C GLU A 13 5.880 3.510 -9.385 1.00 0.00 C ATOM 179 O GLU A 13 5.085 3.473 -8.439 1.00 0.00 O ATOM 180 CB GLU A 13 8.288 4.448 -9.501 1.00 0.00 C ATOM 181 CG GLU A 13 8.780 4.095 -8.074 1.00 0.00 C ATOM 182 CD GLU A 13 10.261 3.714 -8.039 1.00 0.00 C ATOM 183 OE1 GLU A 13 10.590 2.542 -8.331 1.00 0.00 O ATOM 184 OE2 GLU A 13 11.104 4.581 -7.719 1.00 0.00 O ATOM 0 H GLU A 13 6.447 5.753 -7.853 1.00 0.00 H new ATOM 0 HA GLU A 13 6.592 4.998 -10.731 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.546 3.619 -10.160 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.850 5.316 -9.846 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.612 4.947 -7.415 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.187 3.268 -7.683 1.00 0.00 H new ATOM 191 N LYS A 14 6.061 2.465 -10.220 1.00 0.00 N ATOM 192 CA LYS A 14 5.340 1.168 -10.090 1.00 0.00 C ATOM 193 C LYS A 14 5.778 0.425 -8.786 1.00 0.00 C ATOM 194 O LYS A 14 6.972 0.316 -8.486 1.00 0.00 O ATOM 195 CB LYS A 14 5.596 0.324 -11.370 1.00 0.00 C ATOM 196 CG LYS A 14 4.756 -0.972 -11.458 1.00 0.00 C ATOM 197 CD LYS A 14 4.902 -1.709 -12.801 1.00 0.00 C ATOM 198 CE LYS A 14 4.020 -2.968 -12.872 1.00 0.00 C ATOM 199 NZ LYS A 14 4.169 -3.654 -14.167 1.00 0.00 N ATOM 0 H LYS A 14 6.710 2.491 -11.006 1.00 0.00 H new ATOM 0 HA LYS A 14 4.267 1.338 -10.001 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.385 0.939 -12.245 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.653 0.061 -11.412 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.051 -1.642 -10.651 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.706 -0.726 -11.300 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.635 -1.034 -13.615 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.945 -1.989 -12.948 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.289 -3.649 -12.064 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.976 -2.692 -12.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.562 -4.498 -14.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.889 -3.011 -14.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.161 -3.938 -14.297 1.00 0.00 H new ATOM 213 N CYS A 15 4.786 -0.024 -7.998 1.00 0.00 N ATOM 214 CA CYS A 15 4.998 -0.472 -6.598 1.00 0.00 C ATOM 215 C CYS A 15 3.996 -1.601 -6.201 1.00 0.00 C ATOM 216 O CYS A 15 3.009 -1.887 -6.886 1.00 0.00 O ATOM 217 CB CYS A 15 4.865 0.767 -5.673 1.00 0.00 C ATOM 218 SG CYS A 15 3.198 1.449 -5.742 1.00 0.00 S ATOM 0 H CYS A 15 3.816 -0.089 -8.306 1.00 0.00 H new ATOM 0 HA CYS A 15 5.994 -0.903 -6.492 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.105 0.487 -4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.586 1.528 -5.973 1.00 0.00 H new ATOM 223 N LEU A 16 4.260 -2.222 -5.039 1.00 0.00 N ATOM 224 CA LEU A 16 3.411 -3.289 -4.451 1.00 0.00 C ATOM 225 C LEU A 16 2.255 -2.651 -3.634 1.00 0.00 C ATOM 226 O LEU A 16 2.483 -2.028 -2.593 1.00 0.00 O ATOM 227 CB LEU A 16 4.265 -4.188 -3.509 1.00 0.00 C ATOM 228 CG LEU A 16 5.382 -5.048 -4.157 1.00 0.00 C ATOM 229 CD1 LEU A 16 6.265 -5.681 -3.064 1.00 0.00 C ATOM 230 CD2 LEU A 16 4.820 -6.137 -5.095 1.00 0.00 C ATOM 0 H LEU A 16 5.077 -2.000 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 16 2.999 -3.895 -5.258 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.727 -3.546 -2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.588 -4.859 -2.980 1.00 0.00 H new ATOM 0 HG LEU A 16 5.988 -4.382 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.046 -6.282 -3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.722 -4.894 -2.465 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.652 -6.315 -2.423 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.643 -6.710 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.169 -6.804 -4.530 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.250 -5.668 -5.897 1.00 0.00 H new ATOM 242 N CYS A 17 1.016 -2.823 -4.117 1.00 0.00 N ATOM 243 CA CYS A 17 -0.206 -2.339 -3.428 1.00 0.00 C ATOM 244 C CYS A 17 -0.722 -3.490 -2.526 1.00 0.00 C ATOM 245 O CYS A 17 -1.364 -4.425 -3.016 1.00 0.00 O ATOM 246 CB CYS A 17 -1.217 -1.891 -4.507 1.00 0.00 C ATOM 247 SG CYS A 17 -2.408 -0.745 -3.803 1.00 0.00 S ATOM 0 H CYS A 17 0.825 -3.301 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.025 -1.478 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.690 -1.416 -5.335 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.734 -2.760 -4.914 1.00 0.00 H new ATOM 252 N ASN A 18 -0.331 -3.455 -1.230 1.00 0.00 N ATOM 253 CA ASN A 18 -0.428 -4.603 -0.277 1.00 0.00 C ATOM 254 C ASN A 18 0.619 -5.699 -0.660 1.00 0.00 C ATOM 255 O ASN A 18 1.730 -5.718 -0.124 1.00 0.00 O ATOM 256 CB ASN A 18 -1.896 -5.090 -0.039 1.00 0.00 C ATOM 257 CG ASN A 18 -2.063 -6.151 1.068 1.00 0.00 C ATOM 258 OD1 ASN A 18 -1.585 -6.004 2.192 1.00 0.00 O ATOM 259 ND2 ASN A 18 -2.743 -7.244 0.767 1.00 0.00 N ATOM 0 H ASN A 18 0.068 -2.619 -0.804 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.150 -4.268 0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.513 -4.227 0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.283 -5.498 -0.973 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.874 -7.972 1.469 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.136 -7.359 -0.167 1.00 0.00 H new ATOM 266 N LYS A 19 0.248 -6.575 -1.603 1.00 0.00 N ATOM 267 CA LYS A 19 1.178 -7.520 -2.276 1.00 0.00 C ATOM 268 C LYS A 19 0.693 -7.763 -3.745 1.00 0.00 C ATOM 269 O LYS A 19 0.462 -8.906 -4.154 1.00 0.00 O ATOM 270 CB LYS A 19 1.373 -8.821 -1.432 1.00 0.00 C ATOM 271 CG LYS A 19 0.103 -9.525 -0.885 1.00 0.00 C ATOM 272 CD LYS A 19 0.381 -10.921 -0.299 1.00 0.00 C ATOM 273 CE LYS A 19 -0.890 -11.584 0.263 1.00 0.00 C ATOM 274 NZ LYS A 19 -0.602 -12.917 0.821 1.00 0.00 N ATOM 0 H LYS A 19 -0.715 -6.656 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 19 2.176 -7.087 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.917 -9.540 -2.045 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.013 -8.577 -0.584 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.347 -8.899 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.628 -9.616 -1.689 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.809 -11.559 -1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.125 -10.838 0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.321 -10.949 1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.635 -11.673 -0.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.479 -13.335 1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.214 -13.529 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.091 -12.829 1.591 1.00 0.00 H new ATOM 288 N ASP A 20 0.549 -6.677 -4.542 1.00 0.00 N ATOM 289 CA ASP A 20 -0.025 -6.736 -5.912 1.00 0.00 C ATOM 290 C ASP A 20 0.700 -5.668 -6.771 1.00 0.00 C ATOM 291 O ASP A 20 0.636 -4.474 -6.465 1.00 0.00 O ATOM 292 CB ASP A 20 -1.553 -6.436 -5.900 1.00 0.00 C ATOM 293 CG ASP A 20 -2.431 -7.492 -5.212 1.00 0.00 C ATOM 294 OD1 ASP A 20 -2.768 -8.513 -5.852 1.00 0.00 O ATOM 295 OD2 ASP A 20 -2.778 -7.305 -4.024 1.00 0.00 O ATOM 0 H ASP A 20 0.826 -5.738 -4.256 1.00 0.00 H new ATOM 0 HA ASP A 20 0.114 -7.737 -6.320 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.713 -5.478 -5.405 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.891 -6.323 -6.930 1.00 0.00 H new ATOM 300 N GLU A 21 1.348 -6.079 -7.879 1.00 0.00 N ATOM 301 CA GLU A 21 2.061 -5.150 -8.799 1.00 0.00 C ATOM 302 C GLU A 21 1.094 -4.125 -9.474 1.00 0.00 C ATOM 303 O GLU A 21 0.071 -4.502 -10.055 1.00 0.00 O ATOM 304 CB GLU A 21 2.904 -5.976 -9.814 1.00 0.00 C ATOM 305 CG GLU A 21 2.235 -7.043 -10.722 1.00 0.00 C ATOM 306 CD GLU A 21 1.459 -6.506 -11.930 1.00 0.00 C ATOM 307 OE1 GLU A 21 2.069 -5.850 -12.803 1.00 0.00 O ATOM 308 OE2 GLU A 21 0.234 -6.746 -12.015 1.00 0.00 O ATOM 0 H GLU A 21 1.396 -7.057 -8.166 1.00 0.00 H new ATOM 0 HA GLU A 21 2.750 -4.533 -8.222 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.402 -5.263 -10.471 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.683 -6.483 -9.245 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.009 -7.720 -11.084 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.553 -7.635 -10.111 1.00 0.00 H new ATOM 315 N CYS A 22 1.385 -2.825 -9.284 1.00 0.00 N ATOM 316 CA CYS A 22 0.381 -1.748 -9.458 1.00 0.00 C ATOM 317 C CYS A 22 1.073 -0.447 -9.971 1.00 0.00 C ATOM 318 O CYS A 22 1.853 0.132 -9.205 1.00 0.00 O ATOM 319 CB CYS A 22 -0.338 -1.504 -8.117 1.00 0.00 C ATOM 320 SG CYS A 22 -1.735 -0.411 -8.374 1.00 0.00 S ATOM 0 H CYS A 22 2.308 -2.490 -9.009 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.357 -2.048 -10.202 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.677 -2.451 -7.697 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.353 -1.065 -7.397 1.00 0.00 H new ATOM 325 N PRO A 23 0.813 0.074 -11.208 1.00 0.00 N ATOM 326 CA PRO A 23 1.448 1.323 -11.715 1.00 0.00 C ATOM 327 C PRO A 23 1.187 2.653 -10.923 1.00 0.00 C ATOM 328 O PRO A 23 0.258 2.688 -10.109 1.00 0.00 O ATOM 329 CB PRO A 23 0.902 1.418 -13.152 1.00 0.00 C ATOM 330 CG PRO A 23 0.582 -0.016 -13.561 1.00 0.00 C ATOM 331 CD PRO A 23 0.085 -0.656 -12.267 1.00 0.00 C ATOM 0 HA PRO A 23 2.530 1.242 -11.614 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.012 2.046 -13.193 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.637 1.863 -13.823 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.177 -0.050 -14.342 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.462 -0.528 -13.949 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.994 -0.549 -12.157 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.304 -1.723 -12.239 1.00 0.00 H new ATOM 339 N PRO A 24 1.948 3.768 -11.148 1.00 0.00 N ATOM 340 CA PRO A 24 1.755 5.057 -10.430 1.00 0.00 C ATOM 341 C PRO A 24 0.389 5.755 -10.680 1.00 0.00 C ATOM 342 O PRO A 24 -0.122 5.764 -11.806 1.00 0.00 O ATOM 343 CB PRO A 24 2.945 5.905 -10.920 1.00 0.00 C ATOM 344 CG PRO A 24 3.443 5.257 -12.211 1.00 0.00 C ATOM 345 CD PRO A 24 3.170 3.777 -11.975 1.00 0.00 C ATOM 0 HA PRO A 24 1.729 4.908 -9.351 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.639 6.936 -11.097 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.736 5.932 -10.170 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.909 5.632 -13.084 1.00 0.00 H new ATOM 0 HG3 PRO A 24 4.503 5.451 -12.378 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.021 3.244 -12.914 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.002 3.294 -11.463 1.00 0.00 H new ATOM 353 N GLY A 25 -0.199 6.296 -9.598 1.00 0.00 N ATOM 354 CA GLY A 25 -1.610 6.758 -9.608 1.00 0.00 C ATOM 355 C GLY A 25 -2.656 5.738 -9.090 1.00 0.00 C ATOM 356 O GLY A 25 -3.552 6.112 -8.330 1.00 0.00 O ATOM 0 H GLY A 25 0.275 6.426 -8.704 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.681 7.662 -9.003 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -1.875 7.035 -10.628 1.00 0.00 H new ATOM 360 N GLN A 26 -2.551 4.471 -9.534 1.00 0.00 N ATOM 361 CA GLN A 26 -3.555 3.399 -9.288 1.00 0.00 C ATOM 362 C GLN A 26 -3.774 2.993 -7.793 1.00 0.00 C ATOM 363 O GLN A 26 -4.931 2.834 -7.399 1.00 0.00 O ATOM 364 CB GLN A 26 -3.160 2.142 -10.127 1.00 0.00 C ATOM 365 CG GLN A 26 -2.950 2.291 -11.655 1.00 0.00 C ATOM 366 CD GLN A 26 -4.213 2.638 -12.455 1.00 0.00 C ATOM 367 OE1 GLN A 26 -4.662 3.783 -12.482 1.00 0.00 O ATOM 368 NE2 GLN A 26 -4.814 1.665 -13.121 1.00 0.00 N ATOM 0 H GLN A 26 -1.754 4.150 -10.084 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.513 3.818 -9.596 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.237 1.743 -9.706 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.933 1.389 -9.974 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.204 3.066 -11.830 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.538 1.359 -12.042 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.435 0.718 -13.093 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -5.656 1.862 -13.662 1.00 0.00 H new ATOM 377 N CYS A 27 -2.710 2.810 -6.978 1.00 0.00 N ATOM 378 CA CYS A 27 -2.817 2.208 -5.620 1.00 0.00 C ATOM 379 C CYS A 27 -3.573 3.099 -4.592 1.00 0.00 C ATOM 380 O CYS A 27 -3.223 4.263 -4.376 1.00 0.00 O ATOM 381 CB CYS A 27 -1.396 1.898 -5.107 1.00 0.00 C ATOM 382 SG CYS A 27 -1.478 1.004 -3.540 1.00 0.00 S ATOM 0 H CYS A 27 -1.758 3.072 -7.236 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.411 1.299 -5.715 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.857 1.304 -5.845 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.839 2.826 -4.976 1.00 0.00 H new ATOM 387 N ARG A 28 -4.609 2.512 -3.970 1.00 0.00 N ATOM 388 CA ARG A 28 -5.486 3.197 -2.983 1.00 0.00 C ATOM 389 C ARG A 28 -5.317 2.551 -1.582 1.00 0.00 C ATOM 390 O ARG A 28 -5.105 1.341 -1.464 1.00 0.00 O ATOM 391 CB ARG A 28 -6.967 3.090 -3.444 1.00 0.00 C ATOM 392 CG ARG A 28 -7.324 3.671 -4.829 1.00 0.00 C ATOM 393 CD ARG A 28 -6.950 5.150 -5.046 1.00 0.00 C ATOM 394 NE ARG A 28 -7.239 5.528 -6.445 1.00 0.00 N ATOM 395 CZ ARG A 28 -6.716 6.594 -7.080 1.00 0.00 C ATOM 396 NH1 ARG A 28 -5.907 7.482 -6.503 1.00 0.00 N ATOM 397 NH2 ARG A 28 -7.025 6.771 -8.351 1.00 0.00 N ATOM 0 H ARG A 28 -4.871 1.540 -4.134 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.204 4.248 -2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.246 2.036 -3.439 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.588 3.588 -2.700 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.827 3.073 -5.593 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.397 3.559 -4.985 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.515 5.784 -4.362 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.894 5.306 -4.826 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.884 4.937 -6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.650 7.375 -5.522 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.545 8.268 -7.043 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.643 6.110 -8.822 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.646 7.568 -8.862 1.00 0.00 H new ATOM 411 N PHE A 29 -5.418 3.376 -0.523 1.00 0.00 N ATOM 412 CA PHE A 29 -5.181 2.942 0.881 1.00 0.00 C ATOM 413 C PHE A 29 -6.489 3.210 1.700 1.00 0.00 C ATOM 414 O PHE A 29 -6.614 4.304 2.264 1.00 0.00 O ATOM 415 CB PHE A 29 -3.927 3.671 1.463 1.00 0.00 C ATOM 416 CG PHE A 29 -2.557 3.024 1.158 1.00 0.00 C ATOM 417 CD1 PHE A 29 -2.075 2.938 -0.154 1.00 0.00 C ATOM 418 CD2 PHE A 29 -1.768 2.530 2.205 1.00 0.00 C ATOM 419 CE1 PHE A 29 -0.846 2.342 -0.415 1.00 0.00 C ATOM 420 CE2 PHE A 29 -0.531 1.948 1.941 1.00 0.00 C ATOM 421 CZ PHE A 29 -0.074 1.851 0.631 1.00 0.00 C ATOM 0 H PHE A 29 -5.665 4.362 -0.608 1.00 0.00 H new ATOM 0 HA PHE A 29 -4.961 1.876 0.936 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.916 4.692 1.081 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.041 3.737 2.545 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.662 3.337 -0.968 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.121 2.601 3.223 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.491 2.261 -1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.073 1.572 2.753 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.883 1.393 0.426 1.00 0.00 H new ATOM 431 N PRO A 30 -7.471 2.264 1.823 1.00 0.00 N ATOM 432 CA PRO A 30 -8.686 2.456 2.661 1.00 0.00 C ATOM 433 C PRO A 30 -8.431 2.267 4.191 1.00 0.00 C ATOM 434 O PRO A 30 -7.492 1.585 4.619 1.00 0.00 O ATOM 435 CB PRO A 30 -9.652 1.412 2.071 1.00 0.00 C ATOM 436 CG PRO A 30 -8.759 0.293 1.538 1.00 0.00 C ATOM 437 CD PRO A 30 -7.507 1.013 1.042 1.00 0.00 C ATOM 0 HA PRO A 30 -9.073 3.475 2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.339 1.039 2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.259 1.843 1.275 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.519 -0.430 2.318 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.247 -0.256 0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.612 0.414 1.209 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.561 1.214 -0.028 1.00 0.00 H new ATOM 445 N ARG A 31 -9.297 2.900 4.998 1.00 0.00 N ATOM 446 CA ARG A 31 -9.094 3.050 6.465 1.00 0.00 C ATOM 447 C ARG A 31 -9.425 1.761 7.287 1.00 0.00 C ATOM 448 O ARG A 31 -10.100 0.836 6.819 1.00 0.00 O ATOM 449 CB ARG A 31 -9.958 4.254 6.950 1.00 0.00 C ATOM 450 CG ARG A 31 -9.508 5.649 6.447 1.00 0.00 C ATOM 451 CD ARG A 31 -10.337 6.833 6.986 1.00 0.00 C ATOM 452 NE ARG A 31 -11.707 6.908 6.409 1.00 0.00 N ATOM 453 CZ ARG A 31 -12.842 6.566 7.053 1.00 0.00 C ATOM 454 NH1 ARG A 31 -12.886 6.110 8.303 1.00 0.00 N ATOM 455 NH2 ARG A 31 -13.983 6.687 6.400 1.00 0.00 N ATOM 0 H ARG A 31 -10.161 3.326 4.661 1.00 0.00 H new ATOM 0 HA ARG A 31 -8.033 3.230 6.640 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.988 4.089 6.634 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.956 4.263 8.040 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.464 5.799 6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.554 5.658 5.358 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.412 6.751 8.070 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.810 7.763 6.773 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.795 7.245 5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.024 6.000 8.836 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.782 5.870 8.727 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.987 7.030 5.439 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.861 6.438 6.856 1.00 0.00 H new ATOM 469 N GLY A 32 -8.926 1.732 8.539 1.00 0.00 N ATOM 470 CA GLY A 32 -9.314 0.709 9.537 1.00 0.00 C ATOM 471 C GLY A 32 -8.636 -0.656 9.332 1.00 0.00 C ATOM 472 O GLY A 32 -7.405 -0.744 9.284 1.00 0.00 O ATOM 0 H GLY A 32 -8.248 2.410 8.887 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.070 1.078 10.533 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.395 0.575 9.502 1.00 0.00 H new ATOM 476 N ASP A 33 -9.469 -1.700 9.198 1.00 0.00 N ATOM 477 CA ASP A 33 -9.006 -3.047 8.767 1.00 0.00 C ATOM 478 C ASP A 33 -9.463 -3.311 7.295 1.00 0.00 C ATOM 479 O ASP A 33 -10.239 -4.232 7.018 1.00 0.00 O ATOM 480 CB ASP A 33 -9.508 -4.083 9.814 1.00 0.00 C ATOM 481 CG ASP A 33 -8.899 -5.486 9.668 1.00 0.00 C ATOM 482 OD1 ASP A 33 -7.741 -5.690 10.096 1.00 0.00 O ATOM 483 OD2 ASP A 33 -9.575 -6.386 9.124 1.00 0.00 O ATOM 0 H ASP A 33 -10.471 -1.646 9.380 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.919 -3.130 8.742 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.286 -3.707 10.813 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.592 -4.162 9.737 1.00 0.00 H new ATOM 488 N ALA A 34 -8.932 -2.504 6.354 1.00 0.00 N ATOM 489 CA ALA A 34 -9.118 -2.706 4.899 1.00 0.00 C ATOM 490 C ALA A 34 -7.740 -2.541 4.211 1.00 0.00 C ATOM 491 O ALA A 34 -7.058 -1.519 4.354 1.00 0.00 O ATOM 492 CB ALA A 34 -10.147 -1.708 4.344 1.00 0.00 C ATOM 0 H ALA A 34 -8.360 -1.691 6.581 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.505 -3.705 4.700 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -10.271 -1.871 3.273 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.103 -1.854 4.847 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -9.797 -0.690 4.518 1.00 0.00 H new ATOM 498 N ASP A 35 -7.351 -3.583 3.463 1.00 0.00 N ATOM 499 CA ASP A 35 -5.994 -3.695 2.859 1.00 0.00 C ATOM 500 C ASP A 35 -5.854 -2.861 1.535 1.00 0.00 C ATOM 501 O ASP A 35 -6.837 -2.774 0.789 1.00 0.00 O ATOM 502 CB ASP A 35 -5.644 -5.179 2.564 1.00 0.00 C ATOM 503 CG ASP A 35 -5.408 -6.053 3.805 1.00 0.00 C ATOM 504 OD1 ASP A 35 -4.257 -6.114 4.291 1.00 0.00 O ATOM 505 OD2 ASP A 35 -6.373 -6.679 4.297 1.00 0.00 O ATOM 0 H ASP A 35 -7.958 -4.375 3.254 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.297 -3.287 3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.452 -5.617 1.979 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.749 -5.208 1.943 1.00 0.00 H new ATOM 510 N PRO A 36 -4.664 -2.285 1.172 1.00 0.00 N ATOM 511 CA PRO A 36 -4.476 -1.521 -0.091 1.00 0.00 C ATOM 512 C PRO A 36 -4.765 -2.296 -1.411 1.00 0.00 C ATOM 513 O PRO A 36 -4.236 -3.389 -1.634 1.00 0.00 O ATOM 514 CB PRO A 36 -3.011 -1.053 -0.019 1.00 0.00 C ATOM 515 CG PRO A 36 -2.671 -1.038 1.468 1.00 0.00 C ATOM 516 CD PRO A 36 -3.496 -2.174 2.071 1.00 0.00 C ATOM 0 HA PRO A 36 -5.206 -0.714 -0.146 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -2.354 -1.729 -0.567 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.891 -0.064 -0.461 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.605 -1.194 1.631 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.926 -0.080 1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -2.929 -3.104 2.105 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -3.799 -1.948 3.093 1.00 0.00 H new ATOM 524 N TYR A 37 -5.626 -1.706 -2.257 1.00 0.00 N ATOM 525 CA TYR A 37 -6.096 -2.329 -3.526 1.00 0.00 C ATOM 526 C TYR A 37 -5.632 -1.485 -4.746 1.00 0.00 C ATOM 527 O TYR A 37 -5.628 -0.249 -4.704 1.00 0.00 O ATOM 528 CB TYR A 37 -7.642 -2.533 -3.497 1.00 0.00 C ATOM 529 CG TYR A 37 -8.535 -1.278 -3.388 1.00 0.00 C ATOM 530 CD1 TYR A 37 -8.913 -0.576 -4.538 1.00 0.00 C ATOM 531 CD2 TYR A 37 -8.927 -0.801 -2.134 1.00 0.00 C ATOM 532 CE1 TYR A 37 -9.657 0.595 -4.431 1.00 0.00 C ATOM 533 CE2 TYR A 37 -9.674 0.369 -2.028 1.00 0.00 C ATOM 534 CZ TYR A 37 -10.039 1.068 -3.177 1.00 0.00 C ATOM 535 OH TYR A 37 -10.741 2.241 -3.073 1.00 0.00 O ATOM 0 H TYR A 37 -6.022 -0.781 -2.088 1.00 0.00 H new ATOM 0 HA TYR A 37 -5.647 -3.317 -3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -7.926 -3.067 -4.404 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.877 -3.185 -2.656 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -8.626 -0.944 -5.512 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.649 -1.343 -1.242 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -9.939 1.138 -5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -9.970 0.735 -1.056 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.929 2.427 -2.129 1.00 0.00 H new ATOM 545 N CYS A 38 -5.301 -2.168 -5.856 1.00 0.00 N ATOM 546 CA CYS A 38 -4.895 -1.500 -7.117 1.00 0.00 C ATOM 547 C CYS A 38 -6.145 -1.118 -7.956 1.00 0.00 C ATOM 548 O CYS A 38 -6.844 -1.991 -8.483 1.00 0.00 O ATOM 549 CB CYS A 38 -3.940 -2.430 -7.887 1.00 0.00 C ATOM 550 SG CYS A 38 -3.169 -1.503 -9.219 1.00 0.00 S ATOM 0 H CYS A 38 -5.305 -3.187 -5.911 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.369 -0.571 -6.898 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.179 -2.828 -7.216 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.487 -3.282 -8.289 1.00 0.00 H new ATOM 555 N GLU A 39 -6.419 0.197 -8.056 1.00 0.00 N ATOM 556 CA GLU A 39 -7.596 0.733 -8.784 1.00 0.00 C ATOM 557 C GLU A 39 -7.155 1.114 -10.216 1.00 0.00 C ATOM 558 O GLU A 39 -6.678 2.250 -10.441 1.00 0.00 O ATOM 559 CB GLU A 39 -8.196 1.916 -7.976 1.00 0.00 C ATOM 560 CG GLU A 39 -9.545 2.441 -8.510 1.00 0.00 C ATOM 561 CD GLU A 39 -10.117 3.586 -7.671 1.00 0.00 C ATOM 562 OE1 GLU A 39 -10.729 3.318 -6.613 1.00 0.00 O ATOM 563 OE2 GLU A 39 -9.959 4.762 -8.067 1.00 0.00 O ATOM 564 OXT GLU A 39 -7.286 0.262 -11.124 1.00 0.00 O ATOM 0 H GLU A 39 -5.835 0.920 -7.637 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.389 -0.008 -8.881 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.328 1.602 -6.941 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.478 2.736 -7.971 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -9.415 2.781 -9.537 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -10.263 1.622 -8.534 1.00 0.00 H new TER 571 GLU A 39