USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.299 K(o=0.3,f=-4.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -169:sc= 0 (180deg=-0.0166) USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= -0.877 (180deg=-2.27!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.28 X(o=-0.28,f=-0.016) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.213 F(o=-1.2,f=-0.21) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.695 -7.347 2.112 1.00 0.00 N ATOM 11 CA VAL A 2 4.046 -7.868 0.909 1.00 0.00 C ATOM 12 C VAL A 2 4.288 -6.882 -0.211 1.00 0.00 C ATOM 13 O VAL A 2 4.230 -5.692 0.057 1.00 0.00 O ATOM 14 CB VAL A 2 2.528 -8.102 1.155 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.770 -8.397 -0.169 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.328 -9.273 2.158 1.00 0.00 C ATOM 0 HA VAL A 2 4.466 -8.837 0.638 1.00 0.00 H new ATOM 0 HB VAL A 2 2.113 -7.187 1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.713 -8.555 0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.881 -7.551 -0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.184 -9.292 -0.634 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.263 -9.431 2.325 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.770 -10.182 1.749 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.811 -9.028 3.104 1.00 0.00 H new ATOM 26 N ILE A 3 4.563 -7.364 -1.450 1.00 0.00 N ATOM 27 CA ILE A 3 4.837 -6.473 -2.573 1.00 0.00 C ATOM 28 C ILE A 3 3.643 -6.530 -3.487 1.00 0.00 C ATOM 29 O ILE A 3 3.055 -7.596 -3.602 1.00 0.00 O ATOM 30 CB ILE A 3 6.104 -6.929 -3.362 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.274 -7.383 -2.432 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.550 -5.843 -4.385 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.784 -6.293 -1.457 1.00 0.00 C ATOM 0 H ILE A 3 4.597 -8.357 -1.681 1.00 0.00 H new ATOM 0 HA ILE A 3 5.019 -5.463 -2.204 1.00 0.00 H new ATOM 0 HB ILE A 3 5.820 -7.817 -3.926 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.946 -8.246 -1.852 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.106 -7.714 -3.053 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.435 -6.188 -4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.744 -5.660 -5.096 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.783 -4.919 -3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.595 -6.697 -0.852 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.147 -5.437 -2.026 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.969 -5.977 -0.806 1.00 0.00 H new ATOM 45 N ILE A 4 3.286 -5.404 -4.156 1.00 0.00 N ATOM 46 CA ILE A 4 2.219 -5.434 -5.156 1.00 0.00 C ATOM 47 C ILE A 4 2.685 -4.559 -6.316 1.00 0.00 C ATOM 48 O ILE A 4 2.958 -3.389 -6.102 1.00 0.00 O ATOM 49 CB ILE A 4 0.820 -5.075 -4.558 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.892 -3.792 -3.677 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.223 -6.286 -3.766 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.488 -3.271 -3.187 1.00 0.00 C ATOM 0 H ILE A 4 3.717 -4.490 -4.017 1.00 0.00 H new ATOM 0 HA ILE A 4 2.048 -6.443 -5.531 1.00 0.00 H new ATOM 0 HB ILE A 4 0.146 -4.859 -5.387 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.518 -3.997 -2.809 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.384 -3.003 -4.246 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.750 -6.011 -3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.109 -7.138 -4.436 1.00 0.00 H new ATOM 0 HG23 ILE A 4 0.894 -6.553 -2.950 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.345 -2.376 -2.581 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.113 -3.031 -4.047 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.976 -4.040 -2.588 1.00 0.00 H new ATOM 64 N ASN A 5 2.819 -5.114 -7.543 1.00 0.00 N ATOM 65 CA ASN A 5 3.419 -4.371 -8.654 1.00 0.00 C ATOM 66 C ASN A 5 2.305 -3.697 -9.413 1.00 0.00 C ATOM 67 O ASN A 5 1.904 -4.203 -10.450 1.00 0.00 O ATOM 68 CB ASN A 5 4.262 -5.315 -9.556 1.00 0.00 C ATOM 69 CG ASN A 5 5.373 -5.949 -8.749 1.00 0.00 C ATOM 70 OD1 ASN A 5 6.247 -5.225 -8.298 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.381 -7.285 -8.541 1.00 0.00 N ATOM 0 H ASN A 5 2.522 -6.061 -7.778 1.00 0.00 H new ATOM 0 HA ASN A 5 4.108 -3.612 -8.284 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.624 -6.089 -9.982 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.683 -4.754 -10.390 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.130 -7.712 -7.996 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.638 -7.866 -8.929 1.00 0.00 H new ATOM 78 N VAL A 6 1.796 -2.558 -8.884 1.00 0.00 N ATOM 79 CA VAL A 6 0.671 -1.870 -9.511 1.00 0.00 C ATOM 80 C VAL A 6 1.034 -0.413 -9.693 1.00 0.00 C ATOM 81 O VAL A 6 1.620 0.144 -8.779 1.00 0.00 O ATOM 82 CB VAL A 6 -0.581 -2.024 -8.600 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.807 -1.283 -9.201 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.908 -3.527 -8.378 1.00 0.00 C ATOM 0 H VAL A 6 2.149 -2.112 -8.037 1.00 0.00 H new ATOM 0 HA VAL A 6 0.446 -2.299 -10.487 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.354 -1.569 -7.636 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.667 -1.408 -8.543 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.578 -0.222 -9.301 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.038 -1.698 -10.182 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.786 -3.618 -7.739 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.108 -4.002 -9.339 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.060 -4.017 -7.901 1.00 0.00 H new ATOM 94 N LYS A 7 0.704 0.225 -10.843 1.00 0.00 N ATOM 95 CA LYS A 7 1.068 1.628 -11.031 1.00 0.00 C ATOM 96 C LYS A 7 0.339 2.431 -9.971 1.00 0.00 C ATOM 97 O LYS A 7 -0.853 2.626 -10.136 1.00 0.00 O ATOM 98 CB LYS A 7 0.821 2.112 -12.496 1.00 0.00 C ATOM 99 CG LYS A 7 -0.670 2.162 -12.955 1.00 0.00 C ATOM 100 CD LYS A 7 -1.263 3.602 -12.940 1.00 0.00 C ATOM 101 CE LYS A 7 -2.803 3.608 -13.148 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.212 3.039 -14.448 1.00 0.00 N ATOM 0 H LYS A 7 0.204 -0.202 -11.623 1.00 0.00 H new ATOM 0 HA LYS A 7 2.140 1.774 -10.898 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.248 3.109 -12.606 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.367 1.455 -13.172 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.748 1.753 -13.962 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.266 1.523 -12.304 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.025 4.081 -11.990 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.791 4.195 -13.723 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.275 3.041 -12.345 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.170 4.632 -13.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.248 3.070 -14.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.787 3.593 -15.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.889 2.053 -14.512 1.00 0.00 H new ATOM 116 N CYS A 8 0.987 2.899 -8.875 1.00 0.00 N ATOM 117 CA CYS A 8 0.273 3.750 -7.918 1.00 0.00 C ATOM 118 C CYS A 8 0.465 5.169 -8.358 1.00 0.00 C ATOM 119 O CYS A 8 1.426 5.422 -9.068 1.00 0.00 O ATOM 120 CB CYS A 8 0.801 3.729 -6.455 1.00 0.00 C ATOM 121 SG CYS A 8 2.350 4.663 -6.136 1.00 0.00 S ATOM 0 H CYS A 8 1.962 2.707 -8.646 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.749 3.372 -7.912 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.022 4.126 -5.804 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.961 2.691 -6.164 1.00 0.00 H new ATOM 126 N LYS A 9 -0.403 6.088 -7.882 1.00 0.00 N ATOM 127 CA LYS A 9 -0.054 7.504 -7.882 1.00 0.00 C ATOM 128 C LYS A 9 -0.117 8.107 -6.496 1.00 0.00 C ATOM 129 O LYS A 9 0.668 9.015 -6.247 1.00 0.00 O ATOM 130 CB LYS A 9 -0.926 8.232 -8.934 1.00 0.00 C ATOM 131 CG LYS A 9 -0.548 9.735 -9.081 1.00 0.00 C ATOM 132 CD LYS A 9 -0.942 10.328 -10.465 1.00 0.00 C ATOM 133 CE LYS A 9 -2.454 10.207 -10.785 1.00 0.00 C ATOM 134 NZ LYS A 9 -2.748 10.880 -12.067 1.00 0.00 N ATOM 0 H LYS A 9 -1.325 5.872 -7.504 1.00 0.00 H new ATOM 0 HA LYS A 9 0.988 7.630 -8.174 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.816 7.737 -9.899 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.976 8.150 -8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.040 10.306 -8.294 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.526 9.850 -8.935 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.656 11.379 -10.495 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.373 9.820 -11.244 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.741 9.157 -10.841 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.042 10.656 -9.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.763 10.797 -12.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.490 11.885 -11.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.198 10.433 -12.828 1.00 0.00 H new ATOM 148 N ILE A 10 -1.010 7.644 -5.567 1.00 0.00 N ATOM 149 CA ILE A 10 -1.085 8.204 -4.213 1.00 0.00 C ATOM 150 C ILE A 10 -0.976 7.135 -3.108 1.00 0.00 C ATOM 151 O ILE A 10 -1.564 6.056 -3.140 1.00 0.00 O ATOM 152 CB ILE A 10 -2.326 9.157 -4.073 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.593 8.535 -4.733 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.018 10.570 -4.678 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.941 9.182 -4.309 1.00 0.00 C ATOM 0 H ILE A 10 -1.674 6.891 -5.746 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.202 8.824 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.531 9.281 -3.010 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.495 8.613 -5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.626 7.473 -4.491 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.893 11.211 -4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.174 11.015 -4.151 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.773 10.468 -5.735 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.762 8.681 -4.821 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.070 9.081 -3.231 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.938 10.239 -4.577 1.00 0.00 H new ATOM 167 N SER A 11 -0.177 7.447 -2.063 1.00 0.00 N ATOM 168 CA SER A 11 0.007 6.504 -0.959 1.00 0.00 C ATOM 169 C SER A 11 -1.335 6.241 -0.329 1.00 0.00 C ATOM 170 O SER A 11 -1.524 5.133 0.147 1.00 0.00 O ATOM 171 CB SER A 11 1.015 7.018 0.108 1.00 0.00 C ATOM 172 OG SER A 11 0.628 8.301 0.628 1.00 0.00 O ATOM 0 H SER A 11 0.335 8.324 -1.969 1.00 0.00 H new ATOM 0 HA SER A 11 0.431 5.584 -1.362 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.080 6.299 0.924 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.009 7.089 -0.334 1.00 0.00 H new ATOM 0 HG SER A 11 1.282 8.594 1.297 1.00 0.00 H new ATOM 178 N ARG A 12 -2.293 7.196 -0.318 1.00 0.00 N ATOM 179 CA ARG A 12 -3.607 6.891 0.249 1.00 0.00 C ATOM 180 C ARG A 12 -4.326 5.828 -0.559 1.00 0.00 C ATOM 181 O ARG A 12 -4.960 4.984 0.053 1.00 0.00 O ATOM 182 CB ARG A 12 -4.475 8.183 0.321 1.00 0.00 C ATOM 183 CG ARG A 12 -5.901 7.984 0.917 1.00 0.00 C ATOM 184 CD ARG A 12 -5.899 7.524 2.401 1.00 0.00 C ATOM 185 NE ARG A 12 -7.271 7.371 2.892 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.022 8.362 3.313 1.00 0.00 C ATOM 187 NH1 ARG A 12 -7.668 9.624 3.337 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.212 8.017 3.731 1.00 0.00 N ATOM 0 H ARG A 12 -2.181 8.143 -0.681 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.454 6.503 1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.947 8.925 0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.571 8.595 -0.684 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.453 8.921 0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.436 7.247 0.318 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.365 6.578 2.494 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.366 8.252 3.013 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.669 6.432 2.908 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.742 9.900 3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.319 10.330 3.682 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.494 7.037 3.713 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.858 8.728 4.075 1.00 0.00 H new ATOM 202 N GLN A 13 -4.270 5.824 -1.912 1.00 0.00 N ATOM 203 CA GLN A 13 -5.055 4.839 -2.663 1.00 0.00 C ATOM 204 C GLN A 13 -4.519 3.444 -2.466 1.00 0.00 C ATOM 205 O GLN A 13 -5.319 2.531 -2.603 1.00 0.00 O ATOM 206 CB GLN A 13 -5.242 5.057 -4.195 1.00 0.00 C ATOM 207 CG GLN A 13 -4.019 4.598 -5.045 1.00 0.00 C ATOM 208 CD GLN A 13 -4.131 5.037 -6.484 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.355 5.885 -6.900 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.077 4.480 -7.269 1.00 0.00 N ATOM 0 H GLN A 13 -3.713 6.465 -2.478 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.043 4.985 -2.227 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.128 4.514 -4.525 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.428 6.114 -4.383 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.105 5.004 -4.613 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.936 3.512 -5.003 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.707 3.775 -6.886 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.162 4.764 -8.245 1.00 0.00 H new ATOM 219 N CYS A 14 -3.209 3.245 -2.179 1.00 0.00 N ATOM 220 CA CYS A 14 -2.783 1.891 -1.788 1.00 0.00 C ATOM 221 C CYS A 14 -2.997 1.595 -0.314 1.00 0.00 C ATOM 222 O CYS A 14 -3.049 0.432 0.060 1.00 0.00 O ATOM 223 CB CYS A 14 -1.294 1.632 -2.071 1.00 0.00 C ATOM 224 SG CYS A 14 -0.950 1.736 -3.842 1.00 0.00 S ATOM 0 H CYS A 14 -2.477 3.955 -2.208 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.412 1.241 -2.397 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.685 2.360 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.015 0.646 -1.699 1.00 0.00 H new ATOM 229 N LEU A 15 -3.106 2.624 0.559 1.00 0.00 N ATOM 230 CA LEU A 15 -3.361 2.387 1.972 1.00 0.00 C ATOM 231 C LEU A 15 -4.738 1.775 2.109 1.00 0.00 C ATOM 232 O LEU A 15 -4.879 0.922 2.971 1.00 0.00 O ATOM 233 CB LEU A 15 -3.193 3.714 2.767 1.00 0.00 C ATOM 234 CG LEU A 15 -3.651 3.684 4.249 1.00 0.00 C ATOM 235 CD1 LEU A 15 -2.968 2.562 5.081 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.371 5.060 4.917 1.00 0.00 C ATOM 0 H LEU A 15 -3.021 3.607 0.301 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.642 1.686 2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.142 4.000 2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.750 4.496 2.251 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.720 3.471 4.238 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.333 2.597 6.108 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.204 1.591 4.645 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.888 2.710 5.074 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.695 5.032 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.303 5.274 4.875 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.918 5.840 4.387 1.00 0.00 H new ATOM 248 N GLU A 16 -5.771 2.131 1.307 1.00 0.00 N ATOM 249 CA GLU A 16 -7.070 1.464 1.486 1.00 0.00 C ATOM 250 C GLU A 16 -6.947 -0.056 1.409 1.00 0.00 C ATOM 251 O GLU A 16 -7.221 -0.676 2.425 1.00 0.00 O ATOM 252 CB GLU A 16 -8.245 1.962 0.590 1.00 0.00 C ATOM 253 CG GLU A 16 -8.799 3.358 0.996 1.00 0.00 C ATOM 254 CD GLU A 16 -7.751 4.433 0.883 1.00 0.00 C ATOM 255 OE1 GLU A 16 -6.977 4.609 1.863 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.695 5.109 -0.181 1.00 0.00 O ATOM 0 H GLU A 16 -5.732 2.836 0.571 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.354 1.765 2.495 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.907 2.003 -0.446 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.055 1.234 0.632 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.648 3.610 0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.169 3.318 2.021 1.00 0.00 H new ATOM 263 N PRO A 17 -6.563 -0.747 0.307 1.00 0.00 N ATOM 264 CA PRO A 17 -6.552 -2.207 0.332 1.00 0.00 C ATOM 265 C PRO A 17 -5.538 -2.752 1.310 1.00 0.00 C ATOM 266 O PRO A 17 -5.766 -3.843 1.811 1.00 0.00 O ATOM 267 CB PRO A 17 -6.203 -2.528 -1.143 1.00 0.00 C ATOM 268 CG PRO A 17 -5.423 -1.282 -1.621 1.00 0.00 C ATOM 269 CD PRO A 17 -6.176 -0.112 -0.941 1.00 0.00 C ATOM 0 HA PRO A 17 -7.484 -2.660 0.669 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.599 -3.432 -1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.101 -2.690 -1.740 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.377 -1.320 -1.316 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.435 -1.192 -2.707 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.538 0.758 -0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.036 0.223 -1.522 1.00 0.00 H new ATOM 277 N CYS A 18 -4.432 -2.035 1.620 1.00 0.00 N ATOM 278 CA CYS A 18 -3.514 -2.564 2.624 1.00 0.00 C ATOM 279 C CYS A 18 -4.287 -2.726 3.927 1.00 0.00 C ATOM 280 O CYS A 18 -4.165 -3.727 4.621 1.00 0.00 O ATOM 281 CB CYS A 18 -2.274 -1.647 2.844 1.00 0.00 C ATOM 282 SG CYS A 18 -1.213 -1.301 1.393 1.00 0.00 S ATOM 0 H CYS A 18 -4.173 -1.138 1.209 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.128 -3.522 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.626 -0.694 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.652 -2.101 3.615 1.00 0.00 H new ATOM 287 N LYS A 19 -5.120 -1.735 4.313 1.00 0.00 N ATOM 288 CA LYS A 19 -5.884 -1.861 5.552 1.00 0.00 C ATOM 289 C LYS A 19 -6.809 -3.052 5.438 1.00 0.00 C ATOM 290 O LYS A 19 -6.855 -3.855 6.357 1.00 0.00 O ATOM 291 CB LYS A 19 -6.710 -0.581 5.861 1.00 0.00 C ATOM 292 CG LYS A 19 -7.431 -0.674 7.235 1.00 0.00 C ATOM 293 CD LYS A 19 -8.269 0.603 7.522 1.00 0.00 C ATOM 294 CE LYS A 19 -9.038 0.537 8.871 1.00 0.00 C ATOM 295 NZ LYS A 19 -8.126 0.595 10.033 1.00 0.00 N ATOM 0 H LYS A 19 -5.272 -0.869 3.796 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.181 -1.999 6.373 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.051 0.287 5.855 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.448 -0.426 5.074 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.081 -1.549 7.248 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.694 -0.813 8.026 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.608 1.470 7.529 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.982 0.752 6.711 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.747 1.364 8.925 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.619 -0.384 8.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.680 0.548 10.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.466 -0.208 9.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.589 1.486 10.009 1.00 0.00 H new ATOM 309 N LYS A 20 -7.556 -3.170 4.315 1.00 0.00 N ATOM 310 CA LYS A 20 -8.528 -4.256 4.183 1.00 0.00 C ATOM 311 C LYS A 20 -7.876 -5.591 4.467 1.00 0.00 C ATOM 312 O LYS A 20 -8.436 -6.369 5.224 1.00 0.00 O ATOM 313 CB LYS A 20 -9.181 -4.255 2.770 1.00 0.00 C ATOM 314 CG LYS A 20 -10.280 -5.341 2.613 1.00 0.00 C ATOM 315 CD LYS A 20 -10.918 -5.392 1.193 1.00 0.00 C ATOM 316 CE LYS A 20 -11.711 -4.114 0.784 1.00 0.00 C ATOM 317 NZ LYS A 20 -10.929 -3.209 -0.084 1.00 0.00 N ATOM 0 H LYS A 20 -7.501 -2.541 3.514 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.316 -4.093 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.616 -3.274 2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.409 -4.415 2.018 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.849 -6.316 2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.065 -5.159 3.347 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.128 -5.561 0.461 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.589 -6.250 1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.624 -4.408 0.266 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.014 -3.577 1.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.504 -2.377 -0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.070 -2.903 0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.661 -3.709 -0.956 1.00 0.00 H new ATOM 331 N ALA A 21 -6.693 -5.878 3.877 1.00 0.00 N ATOM 332 CA ALA A 21 -6.051 -7.169 4.125 1.00 0.00 C ATOM 333 C ALA A 21 -5.755 -7.329 5.603 1.00 0.00 C ATOM 334 O ALA A 21 -6.151 -8.327 6.184 1.00 0.00 O ATOM 335 CB ALA A 21 -4.740 -7.320 3.306 1.00 0.00 C ATOM 0 H ALA A 21 -6.187 -5.253 3.250 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.741 -7.950 3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.290 -8.291 3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.965 -7.246 2.242 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.043 -6.530 3.585 1.00 0.00 H new ATOM 341 N GLY A 22 -5.059 -6.341 6.211 1.00 0.00 N ATOM 342 CA GLY A 22 -4.732 -6.389 7.642 1.00 0.00 C ATOM 343 C GLY A 22 -3.355 -5.816 7.911 1.00 0.00 C ATOM 344 O GLY A 22 -2.515 -6.475 8.512 1.00 0.00 O ATOM 0 H GLY A 22 -4.718 -5.508 5.730 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.478 -5.830 8.207 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.774 -7.420 7.993 1.00 0.00 H new ATOM 348 N MET A 23 -3.113 -4.569 7.439 1.00 0.00 N ATOM 349 CA MET A 23 -1.761 -4.024 7.428 1.00 0.00 C ATOM 350 C MET A 23 -1.646 -2.881 8.396 1.00 0.00 C ATOM 351 O MET A 23 -2.554 -2.066 8.447 1.00 0.00 O ATOM 352 CB MET A 23 -1.424 -3.599 5.979 1.00 0.00 C ATOM 353 CG MET A 23 -1.561 -4.813 5.013 1.00 0.00 C ATOM 354 SD MET A 23 0.028 -5.641 4.721 1.00 0.00 S ATOM 355 CE MET A 23 -0.543 -7.040 3.717 1.00 0.00 C ATOM 0 H MET A 23 -3.830 -3.943 7.071 1.00 0.00 H new ATOM 0 HA MET A 23 -1.041 -4.776 7.752 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.092 -2.797 5.663 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.409 -3.204 5.936 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.270 -5.528 5.430 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.972 -4.474 4.062 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.265 -7.763 3.607 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.392 -7.516 4.207 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.845 -6.682 2.733 1.00 0.00 H new ATOM 365 N ARG A 24 -0.536 -2.814 9.165 1.00 0.00 N ATOM 366 CA ARG A 24 -0.376 -1.719 10.106 1.00 0.00 C ATOM 367 C ARG A 24 0.044 -0.491 9.333 1.00 0.00 C ATOM 368 O ARG A 24 -0.267 0.587 9.818 1.00 0.00 O ATOM 369 CB ARG A 24 0.666 -2.102 11.191 1.00 0.00 C ATOM 370 CG ARG A 24 0.772 -1.078 12.355 1.00 0.00 C ATOM 371 CD ARG A 24 -0.484 -1.056 13.276 1.00 0.00 C ATOM 372 NE ARG A 24 -0.118 -1.260 14.680 1.00 0.00 N ATOM 373 CZ ARG A 24 0.477 -0.355 15.418 1.00 0.00 C ATOM 374 NH1 ARG A 24 0.831 0.836 15.001 1.00 0.00 N ATOM 375 NH2 ARG A 24 0.713 -0.710 16.654 1.00 0.00 N ATOM 0 H ARG A 24 0.230 -3.487 9.145 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.314 -1.509 10.621 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.406 -3.078 11.602 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.644 -2.205 10.721 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.650 -1.312 12.956 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.927 -0.082 11.940 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.001 -0.102 13.167 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.181 -1.833 12.963 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.339 -2.159 15.108 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.646 1.115 14.037 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.291 1.484 15.640 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.437 -1.636 16.980 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.173 -0.061 17.292 1.00 0.00 H new ATOM 389 N PHE A 25 0.721 -0.608 8.155 1.00 0.00 N ATOM 390 CA PHE A 25 1.102 0.610 7.428 1.00 0.00 C ATOM 391 C PHE A 25 0.933 0.477 5.930 1.00 0.00 C ATOM 392 O PHE A 25 0.780 -0.636 5.452 1.00 0.00 O ATOM 393 CB PHE A 25 2.557 1.032 7.765 1.00 0.00 C ATOM 394 CG PHE A 25 2.786 1.044 9.281 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.397 2.149 10.046 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.395 -0.048 9.919 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.671 2.194 11.415 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.684 0.001 11.280 1.00 0.00 C ATOM 399 CZ PHE A 25 3.331 1.129 12.034 1.00 0.00 C ATOM 0 H PHE A 25 0.996 -1.488 7.718 1.00 0.00 H new ATOM 0 HA PHE A 25 0.418 1.389 7.763 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.258 0.344 7.293 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.757 2.022 7.355 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.881 2.973 9.575 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.641 -0.932 9.350 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.372 3.054 11.996 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.181 -0.831 11.756 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.568 1.175 13.087 1.00 0.00 H new ATOM 409 N GLY A 26 0.963 1.617 5.192 1.00 0.00 N ATOM 410 CA GLY A 26 0.817 1.603 3.737 1.00 0.00 C ATOM 411 C GLY A 26 1.849 2.534 3.142 1.00 0.00 C ATOM 412 O GLY A 26 1.843 3.694 3.525 1.00 0.00 O ATOM 0 H GLY A 26 1.087 2.547 5.591 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.952 0.592 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.187 1.920 3.454 1.00 0.00 H new ATOM 416 N LYS A 27 2.736 2.061 2.232 1.00 0.00 N ATOM 417 CA LYS A 27 3.796 2.914 1.687 1.00 0.00 C ATOM 418 C LYS A 27 3.782 2.751 0.180 1.00 0.00 C ATOM 419 O LYS A 27 3.797 1.599 -0.224 1.00 0.00 O ATOM 420 CB LYS A 27 5.157 2.425 2.265 1.00 0.00 C ATOM 421 CG LYS A 27 5.244 2.491 3.819 1.00 0.00 C ATOM 422 CD LYS A 27 5.368 3.919 4.431 1.00 0.00 C ATOM 423 CE LYS A 27 6.794 4.531 4.322 1.00 0.00 C ATOM 424 NZ LYS A 27 7.206 4.782 2.927 1.00 0.00 N ATOM 0 H LYS A 27 2.731 1.107 1.871 1.00 0.00 H new ATOM 0 HA LYS A 27 3.648 3.962 1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.328 1.397 1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.959 3.029 1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.356 2.014 4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.103 1.902 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.660 4.580 3.931 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.080 3.880 5.481 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.826 5.467 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.510 3.857 4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.882 5.572 2.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.656 3.928 2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.371 5.023 2.356 1.00 0.00 H new ATOM 438 N CYS A 28 3.757 3.831 -0.654 1.00 0.00 N ATOM 439 CA CYS A 28 3.967 3.672 -2.098 1.00 0.00 C ATOM 440 C CYS A 28 5.285 4.329 -2.430 1.00 0.00 C ATOM 441 O CYS A 28 5.576 5.354 -1.836 1.00 0.00 O ATOM 442 CB CYS A 28 2.928 4.267 -3.098 1.00 0.00 C ATOM 443 SG CYS A 28 3.325 3.548 -4.747 1.00 0.00 S ATOM 0 H CYS A 28 3.597 4.791 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 28 3.892 2.594 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.911 4.014 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.991 5.355 -3.123 1.00 0.00 H new ATOM 448 N MET A 29 6.055 3.757 -3.384 1.00 0.00 N ATOM 449 CA MET A 29 7.235 4.423 -3.908 1.00 0.00 C ATOM 450 C MET A 29 6.890 4.710 -5.350 1.00 0.00 C ATOM 451 O MET A 29 6.638 3.738 -6.044 1.00 0.00 O ATOM 452 CB MET A 29 8.448 3.466 -3.804 1.00 0.00 C ATOM 453 CG MET A 29 8.848 3.230 -2.325 1.00 0.00 C ATOM 454 SD MET A 29 9.560 4.773 -1.658 1.00 0.00 S ATOM 455 CE MET A 29 8.856 4.801 0.016 1.00 0.00 C ATOM 0 H MET A 29 5.869 2.842 -3.794 1.00 0.00 H new ATOM 0 HA MET A 29 7.499 5.332 -3.368 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.205 2.513 -4.275 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.293 3.885 -4.350 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.977 2.932 -1.741 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.572 2.418 -2.254 1.00 0.00 H new ATOM 0 HE1 MET A 29 9.205 5.689 0.542 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.768 4.820 -0.047 1.00 0.00 H new ATOM 0 HE3 MET A 29 9.172 3.910 0.559 1.00 0.00 H new ATOM 465 N ASN A 30 6.862 6.002 -5.769 1.00 0.00 N ATOM 466 CA ASN A 30 6.408 6.385 -7.106 1.00 0.00 C ATOM 467 C ASN A 30 6.658 5.290 -8.117 1.00 0.00 C ATOM 468 O ASN A 30 7.729 5.252 -8.702 1.00 0.00 O ATOM 469 CB ASN A 30 7.101 7.708 -7.531 1.00 0.00 C ATOM 470 CG ASN A 30 6.677 8.110 -8.924 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.688 8.815 -9.057 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.395 7.675 -9.984 1.00 0.00 N ATOM 0 H ASN A 30 7.152 6.789 -5.188 1.00 0.00 H new ATOM 0 HA ASN A 30 5.330 6.542 -7.072 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.848 8.500 -6.826 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.183 7.585 -7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.116 7.934 -10.930 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.216 7.088 -9.837 1.00 0.00 H new ATOM 479 N GLY A 31 5.675 4.380 -8.311 1.00 0.00 N ATOM 480 CA GLY A 31 5.875 3.250 -9.207 1.00 0.00 C ATOM 481 C GLY A 31 5.081 2.073 -8.693 1.00 0.00 C ATOM 482 O GLY A 31 4.039 1.792 -9.265 1.00 0.00 O ATOM 0 H GLY A 31 4.759 4.416 -7.863 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.556 3.508 -10.217 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.933 2.996 -9.263 1.00 0.00 H new ATOM 486 N LYS A 32 5.543 1.395 -7.613 1.00 0.00 N ATOM 487 CA LYS A 32 4.862 0.191 -7.129 1.00 0.00 C ATOM 488 C LYS A 32 4.477 0.368 -5.684 1.00 0.00 C ATOM 489 O LYS A 32 5.091 1.201 -5.035 1.00 0.00 O ATOM 490 CB LYS A 32 5.752 -1.075 -7.281 1.00 0.00 C ATOM 491 CG LYS A 32 5.963 -1.485 -8.768 1.00 0.00 C ATOM 492 CD LYS A 32 7.113 -0.715 -9.476 1.00 0.00 C ATOM 493 CE LYS A 32 7.145 -0.967 -11.008 1.00 0.00 C ATOM 494 NZ LYS A 32 7.392 -2.387 -11.335 1.00 0.00 N ATOM 0 H LYS A 32 6.368 1.663 -7.077 1.00 0.00 H new ATOM 0 HA LYS A 32 3.969 0.048 -7.737 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.721 -0.891 -6.818 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.293 -1.904 -6.741 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.172 -2.554 -8.814 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.036 -1.318 -9.316 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.999 0.353 -9.289 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.067 -1.015 -9.042 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.197 -0.655 -11.446 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.923 -0.351 -11.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.405 -2.508 -12.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.309 -2.680 -10.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.636 -2.974 -10.927 1.00 0.00 H new ATOM 508 N CYS A 33 3.474 -0.403 -5.187 1.00 0.00 N ATOM 509 CA CYS A 33 3.029 -0.250 -3.805 1.00 0.00 C ATOM 510 C CYS A 33 3.545 -1.371 -2.937 1.00 0.00 C ATOM 511 O CYS A 33 3.808 -2.455 -3.433 1.00 0.00 O ATOM 512 CB CYS A 33 1.488 -0.095 -3.658 1.00 0.00 C ATOM 513 SG CYS A 33 1.072 1.659 -3.844 1.00 0.00 S ATOM 0 H CYS A 33 2.978 -1.117 -5.720 1.00 0.00 H new ATOM 0 HA CYS A 33 3.460 0.689 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.973 -0.689 -4.413 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.161 -0.462 -2.685 1.00 0.00 H new ATOM 518 N HIS A 34 3.690 -1.076 -1.622 1.00 0.00 N ATOM 519 CA HIS A 34 4.199 -2.049 -0.661 1.00 0.00 C ATOM 520 C HIS A 34 3.212 -2.029 0.481 1.00 0.00 C ATOM 521 O HIS A 34 3.020 -0.952 1.025 1.00 0.00 O ATOM 522 CB HIS A 34 5.609 -1.578 -0.221 1.00 0.00 C ATOM 523 CG HIS A 34 6.537 -1.724 -1.401 1.00 0.00 C ATOM 524 ND1 HIS A 34 6.603 -0.930 -2.489 1.00 0.00 N flip ATOM 525 CD2 HIS A 34 7.415 -2.695 -1.500 1.00 0.00 C flip ATOM 526 CE1 HIS A 34 7.637 -1.586 -3.243 1.00 0.00 C flip ATOM 527 NE2 HIS A 34 8.056 -2.591 -2.620 1.00 0.00 N flip ATOM 0 H HIS A 34 3.458 -0.169 -1.216 1.00 0.00 H new ATOM 0 HA HIS A 34 4.295 -3.061 -1.054 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.578 -0.541 0.113 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.965 -2.173 0.620 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.578 -3.464 -0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.000 -1.260 -4.207 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.786 -3.225 -2.944 1.00 0.00 H new ATOM 535 N CYS A 35 2.571 -3.167 0.842 1.00 0.00 N ATOM 536 CA CYS A 35 1.643 -3.173 1.969 1.00 0.00 C ATOM 537 C CYS A 35 2.368 -3.823 3.128 1.00 0.00 C ATOM 538 O CYS A 35 3.054 -4.803 2.879 1.00 0.00 O ATOM 539 CB CYS A 35 0.332 -3.930 1.656 1.00 0.00 C ATOM 540 SG CYS A 35 -0.841 -3.105 0.528 1.00 0.00 S ATOM 0 H CYS A 35 2.684 -4.066 0.374 1.00 0.00 H new ATOM 0 HA CYS A 35 1.345 -2.151 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.592 -4.898 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.181 -4.125 2.598 1.00 0.00 H new ATOM 545 N THR A 36 2.246 -3.293 4.372 1.00 0.00 N ATOM 546 CA THR A 36 3.100 -3.739 5.475 1.00 0.00 C ATOM 547 C THR A 36 2.268 -4.468 6.518 1.00 0.00 C ATOM 548 O THR A 36 1.535 -3.770 7.209 1.00 0.00 O ATOM 549 CB THR A 36 3.783 -2.477 6.063 1.00 0.00 C ATOM 550 OG1 THR A 36 4.433 -1.781 4.982 1.00 0.00 O ATOM 551 CG2 THR A 36 4.801 -2.843 7.175 1.00 0.00 C ATOM 0 H THR A 36 1.573 -2.569 4.622 1.00 0.00 H new ATOM 0 HA THR A 36 3.859 -4.442 5.132 1.00 0.00 H new ATOM 0 HB THR A 36 3.032 -1.839 6.528 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.872 -0.976 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.259 -1.933 7.563 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.286 -3.363 7.983 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.574 -3.491 6.762 1.00 0.00 H new ATOM 559 N PRO A 37 2.338 -5.826 6.658 1.00 0.00 N ATOM 560 CA PRO A 37 1.392 -6.556 7.494 1.00 0.00 C ATOM 561 C PRO A 37 1.624 -6.283 8.953 1.00 0.00 C ATOM 562 O PRO A 37 2.765 -6.025 9.303 1.00 0.00 O ATOM 563 CB PRO A 37 1.701 -8.022 7.101 1.00 0.00 C ATOM 564 CG PRO A 37 3.196 -7.984 6.721 1.00 0.00 C ATOM 565 CD PRO A 37 3.347 -6.632 5.982 1.00 0.00 C ATOM 0 HA PRO A 37 0.348 -6.281 7.344 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.514 -8.707 7.928 1.00 0.00 H new ATOM 0 HB3 PRO A 37 1.083 -8.353 6.267 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.835 -8.033 7.602 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.469 -8.824 6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.348 -6.214 6.090 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.153 -6.723 4.913 1.00 0.00 H new ATOM 573 N LYS A 38 0.579 -6.332 9.818 1.00 0.00 N ATOM 574 CA LYS A 38 0.858 -6.128 11.238 1.00 0.00 C ATOM 575 C LYS A 38 1.639 -7.323 11.723 1.00 0.00 C ATOM 576 O LYS A 38 2.803 -7.218 12.076 1.00 0.00 O ATOM 577 CB LYS A 38 -0.412 -5.952 12.114 1.00 0.00 C ATOM 578 CG LYS A 38 -0.031 -5.574 13.575 1.00 0.00 C ATOM 579 CD LYS A 38 -1.245 -5.269 14.499 1.00 0.00 C ATOM 580 CE LYS A 38 -2.194 -6.481 14.723 1.00 0.00 C ATOM 581 NZ LYS A 38 -3.367 -6.455 13.824 1.00 0.00 N ATOM 582 OXT LYS A 38 1.049 -8.514 11.767 1.00 0.00 O ATOM 0 H LYS A 38 -0.396 -6.500 9.570 1.00 0.00 H new ATOM 0 HA LYS A 38 1.416 -5.197 11.336 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.048 -5.176 11.688 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.991 -6.876 12.112 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.545 -6.391 14.010 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.621 -4.701 13.553 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.875 -4.928 15.466 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.818 -4.448 14.069 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.640 -7.406 14.565 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.534 -6.486 15.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.967 -7.283 14.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.913 -5.586 13.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.047 -6.478 12.835 1.00 0.00 H new