USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 350 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 Set 1.1: A 30 THR OG1 : rot 52:sc= 0.52 USER MOD Set 1.2: A 41 TYR OH : rot -162:sc= 0.553 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.035) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -105:sc= 0.535 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.154) USER MOD Single : A 24 LYS NZ :NH3+ 169:sc=-0.00137 (180deg=-0.147) USER MOD Single : A 25 ASN : amide:sc= -0.198 X(o=-0.2,f=-0.0073) USER MOD Single : A 31 ASN : amide:sc= -3.02 K(o=-3,f=-8.6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0817 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -163:sc= -0.0529 (180deg=-0.392) USER MOD Single : A 43 SER OG : rot -81:sc= -0.681 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N CYS A 4 -3.690 11.955 -2.755 1.00 0.00 N ATOM 53 CA CYS A 4 -2.506 11.242 -2.195 1.00 0.00 C ATOM 54 C CYS A 4 -1.248 11.504 -3.037 1.00 0.00 C ATOM 55 O CYS A 4 -1.252 12.339 -3.921 1.00 0.00 O ATOM 56 CB CYS A 4 -2.829 9.754 -2.173 1.00 0.00 C ATOM 57 SG CYS A 4 -4.160 9.186 -1.092 1.00 0.00 S ATOM 0 HA CYS A 4 -2.299 11.606 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.075 9.451 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.921 9.220 -1.892 1.00 0.00 H new ATOM 62 N THR A 5 -0.206 10.774 -2.724 1.00 0.00 N ATOM 63 CA THR A 5 1.086 10.900 -3.442 1.00 0.00 C ATOM 64 C THR A 5 0.937 10.314 -4.846 1.00 0.00 C ATOM 65 O THR A 5 1.499 10.840 -5.787 1.00 0.00 O ATOM 66 CB THR A 5 2.132 10.143 -2.623 1.00 0.00 C ATOM 67 OG1 THR A 5 2.123 10.768 -1.346 1.00 0.00 O ATOM 68 CG2 THR A 5 3.529 10.392 -3.149 1.00 0.00 C ATOM 0 H THR A 5 -0.205 10.078 -1.978 1.00 0.00 H new ATOM 0 HA THR A 5 1.393 11.940 -3.551 1.00 0.00 H new ATOM 0 HB THR A 5 1.906 9.077 -2.638 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.776 10.328 -0.762 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.249 9.840 -2.545 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.593 10.058 -4.185 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.753 11.457 -3.097 1.00 0.00 H new ATOM 76 N LEU A 6 0.178 9.245 -4.917 1.00 0.00 N ATOM 77 CA LEU A 6 -0.114 8.501 -6.184 1.00 0.00 C ATOM 78 C LEU A 6 1.083 7.656 -6.650 1.00 0.00 C ATOM 79 O LEU A 6 0.901 6.562 -7.149 1.00 0.00 O ATOM 80 CB LEU A 6 -0.502 9.504 -7.308 1.00 0.00 C ATOM 81 CG LEU A 6 -1.543 10.556 -6.805 1.00 0.00 C ATOM 82 CD1 LEU A 6 -1.891 11.510 -7.966 1.00 0.00 C ATOM 83 CD2 LEU A 6 -2.836 9.868 -6.306 1.00 0.00 C ATOM 0 H LEU A 6 -0.275 8.838 -4.099 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.943 7.824 -5.978 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.392 10.017 -7.664 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.915 8.959 -8.156 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.106 11.108 -5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.617 12.248 -7.625 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.987 12.018 -8.303 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.315 10.939 -8.792 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.541 10.625 -5.962 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.283 9.299 -7.121 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.596 9.195 -5.483 1.00 0.00 H new ATOM 95 N ASN A 7 2.269 8.186 -6.475 1.00 0.00 N ATOM 96 CA ASN A 7 3.517 7.496 -6.873 1.00 0.00 C ATOM 97 C ASN A 7 3.735 6.179 -6.112 1.00 0.00 C ATOM 98 O ASN A 7 2.921 5.775 -5.301 1.00 0.00 O ATOM 99 CB ASN A 7 4.704 8.452 -6.622 1.00 0.00 C ATOM 100 CG ASN A 7 4.521 9.725 -7.457 1.00 0.00 C ATOM 101 OD1 ASN A 7 4.815 9.759 -8.635 1.00 0.00 O ATOM 102 ND2 ASN A 7 4.036 10.794 -6.886 1.00 0.00 N ATOM 0 H ASN A 7 2.419 9.104 -6.056 1.00 0.00 H new ATOM 0 HA ASN A 7 3.440 7.236 -7.929 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.764 8.704 -5.563 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.641 7.962 -6.887 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.907 11.648 -7.429 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.786 10.775 -5.897 1.00 0.00 H new ATOM 109 N CYS A 8 4.845 5.555 -6.409 1.00 0.00 N ATOM 110 CA CYS A 8 5.192 4.263 -5.751 1.00 0.00 C ATOM 111 C CYS A 8 5.641 4.522 -4.307 1.00 0.00 C ATOM 112 O CYS A 8 6.497 5.349 -4.060 1.00 0.00 O ATOM 113 CB CYS A 8 6.329 3.576 -6.539 1.00 0.00 C ATOM 114 SG CYS A 8 6.707 4.150 -8.216 1.00 0.00 S ATOM 0 H CYS A 8 5.531 5.889 -7.086 1.00 0.00 H new ATOM 0 HA CYS A 8 4.317 3.614 -5.740 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.240 3.665 -5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.092 2.514 -6.600 1.00 0.00 H new ATOM 119 N ASP A 9 5.038 3.797 -3.400 1.00 0.00 N ATOM 120 CA ASP A 9 5.370 3.936 -1.951 1.00 0.00 C ATOM 121 C ASP A 9 6.549 2.975 -1.683 1.00 0.00 C ATOM 122 O ASP A 9 6.373 1.779 -1.817 1.00 0.00 O ATOM 123 CB ASP A 9 4.111 3.551 -1.138 1.00 0.00 C ATOM 124 CG ASP A 9 4.273 3.683 0.394 1.00 0.00 C ATOM 125 OD1 ASP A 9 5.393 3.670 0.875 1.00 0.00 O ATOM 126 OD2 ASP A 9 3.229 3.790 1.016 1.00 0.00 O ATOM 0 H ASP A 9 4.319 3.104 -3.606 1.00 0.00 H new ATOM 0 HA ASP A 9 5.656 4.948 -1.666 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.280 4.180 -1.459 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.841 2.522 -1.375 1.00 0.00 H new ATOM 131 N PRO A 10 7.705 3.500 -1.320 1.00 0.00 N ATOM 132 CA PRO A 10 8.987 2.727 -1.312 1.00 0.00 C ATOM 133 C PRO A 10 8.875 1.359 -0.633 1.00 0.00 C ATOM 134 O PRO A 10 9.391 0.373 -1.120 1.00 0.00 O ATOM 135 CB PRO A 10 10.014 3.627 -0.614 1.00 0.00 C ATOM 136 CG PRO A 10 9.314 4.954 -0.278 1.00 0.00 C ATOM 137 CD PRO A 10 7.898 4.912 -0.868 1.00 0.00 C ATOM 0 HA PRO A 10 9.284 2.487 -2.333 1.00 0.00 H new ATOM 0 HB2 PRO A 10 10.388 3.151 0.292 1.00 0.00 H new ATOM 0 HB3 PRO A 10 10.874 3.800 -1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 10 9.272 5.099 0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.873 5.794 -0.691 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.153 5.193 -0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.797 5.609 -1.700 1.00 0.00 H new ATOM 145 N ARG A 11 8.192 1.364 0.478 1.00 0.00 N ATOM 146 CA ARG A 11 7.993 0.102 1.259 1.00 0.00 C ATOM 147 C ARG A 11 6.964 -0.831 0.598 1.00 0.00 C ATOM 148 O ARG A 11 7.086 -2.036 0.702 1.00 0.00 O ATOM 149 CB ARG A 11 7.523 0.443 2.696 1.00 0.00 C ATOM 150 CG ARG A 11 6.342 1.398 2.606 1.00 0.00 C ATOM 151 CD ARG A 11 5.456 1.347 3.836 1.00 0.00 C ATOM 152 NE ARG A 11 4.203 2.015 3.391 1.00 0.00 N ATOM 153 CZ ARG A 11 3.172 2.176 4.183 1.00 0.00 C ATOM 154 NH1 ARG A 11 3.215 1.753 5.418 1.00 0.00 N ATOM 155 NH2 ARG A 11 2.113 2.764 3.700 1.00 0.00 N ATOM 0 H ARG A 11 7.758 2.193 0.885 1.00 0.00 H new ATOM 0 HA ARG A 11 8.950 -0.418 1.287 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.236 -0.465 3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.336 0.898 3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.711 2.415 2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.749 1.154 1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.272 0.321 4.156 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.910 1.867 4.679 1.00 0.00 H new ATOM 0 HE ARG A 11 4.145 2.361 2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.055 1.294 5.771 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.409 1.882 6.029 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.104 3.083 2.731 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.294 2.905 4.291 1.00 0.00 H new ATOM 169 N ILE A 12 5.989 -0.256 -0.064 1.00 0.00 N ATOM 170 CA ILE A 12 4.938 -1.078 -0.737 1.00 0.00 C ATOM 171 C ILE A 12 5.430 -1.573 -2.099 1.00 0.00 C ATOM 172 O ILE A 12 6.170 -0.889 -2.779 1.00 0.00 O ATOM 173 CB ILE A 12 3.666 -0.243 -0.941 1.00 0.00 C ATOM 174 CG1 ILE A 12 3.243 0.308 0.449 1.00 0.00 C ATOM 175 CG2 ILE A 12 2.543 -1.144 -1.550 1.00 0.00 C ATOM 176 CD1 ILE A 12 1.879 0.968 0.396 1.00 0.00 C ATOM 0 H ILE A 12 5.877 0.753 -0.167 1.00 0.00 H new ATOM 0 HA ILE A 12 4.720 -1.935 -0.100 1.00 0.00 H new ATOM 0 HB ILE A 12 3.841 0.584 -1.630 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.226 -0.506 1.174 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.983 1.029 0.796 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.640 -0.551 -1.695 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.875 -1.540 -2.510 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.330 -1.969 -0.871 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.617 1.341 1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.904 1.798 -0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.135 0.240 0.074 1.00 0.00 H new ATOM 188 N ALA A 13 4.993 -2.755 -2.443 1.00 0.00 N ATOM 189 CA ALA A 13 5.379 -3.365 -3.746 1.00 0.00 C ATOM 190 C ALA A 13 4.228 -3.076 -4.701 1.00 0.00 C ATOM 191 O ALA A 13 4.418 -2.465 -5.733 1.00 0.00 O ATOM 192 CB ALA A 13 5.562 -4.873 -3.582 1.00 0.00 C ATOM 0 H ALA A 13 4.377 -3.330 -1.868 1.00 0.00 H new ATOM 0 HA ALA A 13 6.319 -2.958 -4.119 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.844 -5.312 -4.539 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.345 -5.067 -2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.627 -5.318 -3.241 1.00 0.00 H new ATOM 198 N TYR A 14 3.058 -3.522 -4.320 1.00 0.00 N ATOM 199 CA TYR A 14 1.862 -3.288 -5.192 1.00 0.00 C ATOM 200 C TYR A 14 0.553 -3.546 -4.449 1.00 0.00 C ATOM 201 O TYR A 14 0.558 -3.894 -3.285 1.00 0.00 O ATOM 202 CB TYR A 14 1.952 -4.212 -6.434 1.00 0.00 C ATOM 203 CG TYR A 14 2.042 -5.692 -6.022 1.00 0.00 C ATOM 204 CD1 TYR A 14 3.253 -6.255 -5.674 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.911 -6.479 -5.994 1.00 0.00 C ATOM 206 CE1 TYR A 14 3.338 -7.579 -5.303 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.995 -7.803 -5.622 1.00 0.00 C ATOM 208 CZ TYR A 14 2.206 -8.363 -5.275 1.00 0.00 C ATOM 209 OH TYR A 14 2.277 -9.692 -4.908 1.00 0.00 O ATOM 0 H TYR A 14 2.878 -4.032 -3.455 1.00 0.00 H new ATOM 0 HA TYR A 14 1.863 -2.241 -5.496 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.078 -4.061 -7.067 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.826 -3.943 -7.028 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.147 -5.649 -5.693 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.045 -6.056 -6.265 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.294 -8.003 -5.034 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.101 -8.409 -5.602 1.00 0.00 H new ATOM 0 HH TYR A 14 1.382 -10.090 -4.944 1.00 0.00 H new ATOM 219 N GLY A 15 -0.526 -3.358 -5.169 1.00 0.00 N ATOM 220 CA GLY A 15 -1.885 -3.570 -4.592 1.00 0.00 C ATOM 221 C GLY A 15 -2.785 -4.325 -5.570 1.00 0.00 C ATOM 222 O GLY A 15 -2.585 -4.286 -6.769 1.00 0.00 O ATOM 0 H GLY A 15 -0.520 -3.063 -6.145 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.805 -4.130 -3.660 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.334 -2.607 -4.348 1.00 0.00 H new ATOM 226 N VAL A 16 -3.754 -4.993 -4.997 1.00 0.00 N ATOM 227 CA VAL A 16 -4.745 -5.799 -5.789 1.00 0.00 C ATOM 228 C VAL A 16 -6.191 -5.517 -5.355 1.00 0.00 C ATOM 229 O VAL A 16 -6.589 -5.852 -4.256 1.00 0.00 O ATOM 230 CB VAL A 16 -4.407 -7.311 -5.612 1.00 0.00 C ATOM 231 CG1 VAL A 16 -5.208 -8.157 -6.615 1.00 0.00 C ATOM 232 CG2 VAL A 16 -2.927 -7.540 -5.990 1.00 0.00 C ATOM 0 H VAL A 16 -3.907 -5.016 -3.989 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.671 -5.515 -6.839 1.00 0.00 H new ATOM 0 HB VAL A 16 -4.632 -7.587 -4.582 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.962 -9.210 -6.480 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.275 -8.009 -6.446 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.956 -7.853 -7.631 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.680 -8.595 -5.870 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.767 -7.246 -7.027 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.289 -6.941 -5.340 1.00 0.00 H new ATOM 242 N CYS A 17 -6.919 -4.907 -6.260 1.00 0.00 N ATOM 243 CA CYS A 17 -8.355 -4.543 -6.028 1.00 0.00 C ATOM 244 C CYS A 17 -9.257 -5.557 -6.763 1.00 0.00 C ATOM 245 O CYS A 17 -8.853 -6.063 -7.789 1.00 0.00 O ATOM 246 CB CYS A 17 -8.584 -3.123 -6.566 1.00 0.00 C ATOM 247 SG CYS A 17 -7.490 -1.796 -5.998 1.00 0.00 S ATOM 0 H CYS A 17 -6.566 -4.638 -7.178 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.598 -4.570 -4.966 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.516 -3.166 -7.653 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.607 -2.837 -6.321 1.00 0.00 H new ATOM 252 N PRO A 18 -10.438 -5.827 -6.242 1.00 0.00 N ATOM 253 CA PRO A 18 -11.298 -6.969 -6.695 1.00 0.00 C ATOM 254 C PRO A 18 -11.401 -7.139 -8.224 1.00 0.00 C ATOM 255 O PRO A 18 -11.313 -6.185 -8.971 1.00 0.00 O ATOM 256 CB PRO A 18 -12.669 -6.722 -6.060 1.00 0.00 C ATOM 257 CG PRO A 18 -12.489 -5.632 -4.991 1.00 0.00 C ATOM 258 CD PRO A 18 -11.079 -5.041 -5.144 1.00 0.00 C ATOM 0 HA PRO A 18 -10.848 -7.909 -6.377 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -13.390 -6.405 -6.814 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -13.056 -7.638 -5.613 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.243 -4.854 -5.110 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.619 -6.052 -3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.122 -3.981 -5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -10.513 -5.128 -4.216 1.00 0.00 H new ATOM 266 N ARG A 19 -11.589 -8.376 -8.619 1.00 0.00 N ATOM 267 CA ARG A 19 -11.715 -8.759 -10.063 1.00 0.00 C ATOM 268 C ARG A 19 -10.433 -8.500 -10.873 1.00 0.00 C ATOM 269 O ARG A 19 -10.476 -8.205 -12.052 1.00 0.00 O ATOM 270 CB ARG A 19 -12.928 -7.977 -10.682 1.00 0.00 C ATOM 271 CG ARG A 19 -13.812 -8.866 -11.612 1.00 0.00 C ATOM 272 CD ARG A 19 -14.446 -10.078 -10.881 1.00 0.00 C ATOM 273 NE ARG A 19 -13.448 -11.191 -10.812 1.00 0.00 N ATOM 274 CZ ARG A 19 -13.597 -12.206 -9.997 1.00 0.00 C ATOM 275 NH1 ARG A 19 -14.635 -12.281 -9.207 1.00 0.00 N ATOM 276 NH2 ARG A 19 -12.679 -13.133 -10.001 1.00 0.00 N ATOM 0 H ARG A 19 -11.663 -9.164 -7.976 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.884 -9.835 -10.113 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -13.544 -7.576 -9.877 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -12.553 -7.126 -11.250 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.605 -8.254 -12.041 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -13.205 -9.228 -12.441 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -14.757 -9.790 -9.877 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -15.341 -10.408 -11.409 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.628 -11.158 -11.417 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -15.340 -11.544 -9.220 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.740 -13.076 -8.577 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.877 -13.054 -10.626 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.763 -13.937 -9.379 1.00 0.00 H new ATOM 290 N SER A 20 -9.326 -8.634 -10.189 1.00 0.00 N ATOM 291 CA SER A 20 -7.982 -8.426 -10.810 1.00 0.00 C ATOM 292 C SER A 20 -7.253 -9.778 -10.794 1.00 0.00 C ATOM 293 O SER A 20 -6.359 -10.029 -10.005 1.00 0.00 O ATOM 294 CB SER A 20 -7.220 -7.366 -9.993 1.00 0.00 C ATOM 295 OG SER A 20 -7.224 -7.870 -8.666 1.00 0.00 O ATOM 0 H SER A 20 -9.297 -8.885 -9.201 1.00 0.00 H new ATOM 0 HA SER A 20 -8.058 -8.070 -11.838 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.204 -7.234 -10.364 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.709 -6.394 -10.050 1.00 0.00 H new ATOM 0 HG SER A 20 -7.867 -7.365 -8.126 1.00 0.00 H new ATOM 301 N GLU A 21 -7.683 -10.614 -11.700 1.00 0.00 N ATOM 302 CA GLU A 21 -7.114 -11.970 -11.850 1.00 0.00 C ATOM 303 C GLU A 21 -5.731 -11.852 -12.494 1.00 0.00 C ATOM 304 O GLU A 21 -5.589 -11.380 -13.605 1.00 0.00 O ATOM 305 CB GLU A 21 -8.072 -12.812 -12.728 1.00 0.00 C ATOM 306 CG GLU A 21 -9.391 -13.140 -11.965 1.00 0.00 C ATOM 307 CD GLU A 21 -10.135 -11.861 -11.523 1.00 0.00 C ATOM 308 OE1 GLU A 21 -10.704 -11.224 -12.393 1.00 0.00 O ATOM 309 OE2 GLU A 21 -10.090 -11.592 -10.333 1.00 0.00 O ATOM 0 H GLU A 21 -8.430 -10.399 -12.360 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.005 -12.462 -10.883 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.304 -12.268 -13.644 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.579 -13.738 -13.024 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.042 -13.736 -12.605 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.162 -13.748 -11.089 1.00 0.00 H new ATOM 316 N GLU A 22 -4.765 -12.296 -11.731 1.00 0.00 N ATOM 317 CA GLU A 22 -3.322 -12.286 -12.133 1.00 0.00 C ATOM 318 C GLU A 22 -2.810 -10.836 -12.099 1.00 0.00 C ATOM 319 O GLU A 22 -3.010 -10.064 -13.018 1.00 0.00 O ATOM 320 CB GLU A 22 -3.167 -12.897 -13.570 1.00 0.00 C ATOM 321 CG GLU A 22 -1.955 -13.849 -13.591 1.00 0.00 C ATOM 322 CD GLU A 22 -1.803 -14.439 -15.005 1.00 0.00 C ATOM 323 OE1 GLU A 22 -1.104 -13.812 -15.784 1.00 0.00 O ATOM 324 OE2 GLU A 22 -2.393 -15.485 -15.226 1.00 0.00 O ATOM 0 H GLU A 22 -4.926 -12.684 -10.801 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.734 -12.890 -11.442 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.072 -13.436 -13.848 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.032 -12.102 -14.303 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.050 -13.312 -13.308 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.092 -14.648 -12.863 1.00 0.00 H new ATOM 331 N LYS A 23 -2.159 -10.526 -11.006 1.00 0.00 N ATOM 332 CA LYS A 23 -1.582 -9.167 -10.773 1.00 0.00 C ATOM 333 C LYS A 23 -0.538 -9.240 -9.640 1.00 0.00 C ATOM 334 O LYS A 23 0.288 -8.359 -9.494 1.00 0.00 O ATOM 335 CB LYS A 23 -2.749 -8.207 -10.404 1.00 0.00 C ATOM 336 CG LYS A 23 -2.226 -6.792 -10.033 1.00 0.00 C ATOM 337 CD LYS A 23 -3.404 -5.836 -9.720 1.00 0.00 C ATOM 338 CE LYS A 23 -4.197 -5.500 -10.998 1.00 0.00 C ATOM 339 NZ LYS A 23 -5.350 -4.623 -10.651 1.00 0.00 N ATOM 0 H LYS A 23 -1.999 -11.181 -10.241 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.079 -8.796 -11.666 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.440 -8.132 -11.244 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.310 -8.620 -9.566 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.566 -6.858 -9.168 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.634 -6.391 -10.856 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.066 -6.297 -8.987 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.023 -4.918 -9.272 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.550 -5.000 -11.719 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.552 -6.416 -11.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.987 -4.548 -11.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.867 -5.031 -9.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.002 -3.677 -10.395 1.00 0.00 H new ATOM 353 N LYS A 24 -0.617 -10.303 -8.877 1.00 0.00 N ATOM 354 CA LYS A 24 0.316 -10.531 -7.731 1.00 0.00 C ATOM 355 C LYS A 24 1.585 -11.242 -8.237 1.00 0.00 C ATOM 356 O LYS A 24 1.957 -12.310 -7.791 1.00 0.00 O ATOM 357 CB LYS A 24 -0.415 -11.397 -6.621 1.00 0.00 C ATOM 358 CG LYS A 24 -1.699 -12.116 -7.135 1.00 0.00 C ATOM 359 CD LYS A 24 -2.895 -11.124 -7.240 1.00 0.00 C ATOM 360 CE LYS A 24 -4.071 -11.796 -7.974 1.00 0.00 C ATOM 361 NZ LYS A 24 -4.529 -13.002 -7.230 1.00 0.00 N ATOM 0 H LYS A 24 -1.309 -11.041 -9.006 1.00 0.00 H new ATOM 0 HA LYS A 24 0.607 -9.577 -7.290 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.281 -12.144 -6.238 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.681 -10.751 -5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.504 -12.560 -8.111 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.958 -12.932 -6.460 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.208 -10.811 -6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.587 -10.225 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.895 -11.090 -8.076 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.765 -12.077 -8.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.430 -13.335 -7.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.815 -13.753 -7.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.662 -12.761 -6.227 1.00 0.00 H new ATOM 375 N ASN A 25 2.213 -10.586 -9.181 1.00 0.00 N ATOM 376 CA ASN A 25 3.467 -11.095 -9.815 1.00 0.00 C ATOM 377 C ASN A 25 4.131 -9.928 -10.572 1.00 0.00 C ATOM 378 O ASN A 25 4.859 -10.125 -11.526 1.00 0.00 O ATOM 379 CB ASN A 25 3.095 -12.253 -10.787 1.00 0.00 C ATOM 380 CG ASN A 25 3.456 -13.599 -10.147 1.00 0.00 C ATOM 381 OD1 ASN A 25 4.607 -13.984 -10.086 1.00 0.00 O ATOM 382 ND2 ASN A 25 2.502 -14.345 -9.660 1.00 0.00 N ATOM 0 H ASN A 25 1.896 -9.689 -9.549 1.00 0.00 H new ATOM 0 HA ASN A 25 4.165 -11.477 -9.070 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.030 -12.222 -11.015 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.627 -12.134 -11.731 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.725 -15.244 -9.232 1.00 0.00 H new ATOM 0 HD22 ASN A 25 1.533 -14.029 -9.707 1.00 0.00 H new ATOM 389 N ASP A 26 3.854 -8.734 -10.106 1.00 0.00 N ATOM 390 CA ASP A 26 4.411 -7.498 -10.724 1.00 0.00 C ATOM 391 C ASP A 26 4.329 -6.385 -9.677 1.00 0.00 C ATOM 392 O ASP A 26 3.253 -6.029 -9.235 1.00 0.00 O ATOM 393 CB ASP A 26 3.571 -7.127 -11.971 1.00 0.00 C ATOM 394 CG ASP A 26 4.340 -7.519 -13.243 1.00 0.00 C ATOM 395 OD1 ASP A 26 5.211 -6.748 -13.613 1.00 0.00 O ATOM 396 OD2 ASP A 26 4.014 -8.569 -13.775 1.00 0.00 O ATOM 0 H ASP A 26 3.249 -8.565 -9.302 1.00 0.00 H new ATOM 0 HA ASP A 26 5.445 -7.644 -11.037 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.610 -7.641 -11.941 1.00 0.00 H new ATOM 0 HB3 ASP A 26 3.360 -6.058 -11.976 1.00 0.00 H new ATOM 401 N ARG A 27 5.479 -5.879 -9.314 1.00 0.00 N ATOM 402 CA ARG A 27 5.545 -4.785 -8.301 1.00 0.00 C ATOM 403 C ARG A 27 5.269 -3.459 -9.029 1.00 0.00 C ATOM 404 O ARG A 27 6.155 -2.768 -9.494 1.00 0.00 O ATOM 405 CB ARG A 27 6.960 -4.834 -7.636 1.00 0.00 C ATOM 406 CG ARG A 27 7.248 -3.555 -6.800 1.00 0.00 C ATOM 407 CD ARG A 27 8.430 -2.737 -7.352 1.00 0.00 C ATOM 408 NE ARG A 27 8.573 -1.515 -6.495 1.00 0.00 N ATOM 409 CZ ARG A 27 9.041 -1.570 -5.270 1.00 0.00 C ATOM 410 NH1 ARG A 27 9.411 -2.709 -4.745 1.00 0.00 N ATOM 411 NH2 ARG A 27 9.125 -0.457 -4.595 1.00 0.00 N ATOM 0 H ARG A 27 6.382 -6.180 -9.679 1.00 0.00 H new ATOM 0 HA ARG A 27 4.804 -4.892 -7.509 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.030 -5.712 -6.994 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.721 -4.943 -8.408 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.356 -2.929 -6.782 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.459 -3.840 -5.769 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.346 -3.327 -7.334 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.251 -2.458 -8.390 1.00 0.00 H new ATOM 0 HE ARG A 27 8.297 -0.610 -6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.338 -3.569 -5.289 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.773 -2.738 -3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.831 0.422 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.484 -0.465 -3.640 1.00 0.00 H new ATOM 425 N ILE A 28 3.996 -3.175 -9.092 1.00 0.00 N ATOM 426 CA ILE A 28 3.457 -1.950 -9.742 1.00 0.00 C ATOM 427 C ILE A 28 3.891 -0.713 -8.919 1.00 0.00 C ATOM 428 O ILE A 28 4.523 -0.839 -7.889 1.00 0.00 O ATOM 429 CB ILE A 28 1.890 -2.020 -9.798 1.00 0.00 C ATOM 430 CG1 ILE A 28 1.339 -3.493 -9.907 1.00 0.00 C ATOM 431 CG2 ILE A 28 1.435 -1.285 -11.075 1.00 0.00 C ATOM 432 CD1 ILE A 28 -0.199 -3.537 -9.802 1.00 0.00 C ATOM 0 H ILE A 28 3.273 -3.777 -8.697 1.00 0.00 H new ATOM 0 HA ILE A 28 3.844 -1.875 -10.758 1.00 0.00 H new ATOM 0 HB ILE A 28 1.512 -1.578 -8.876 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.651 -3.929 -10.856 1.00 0.00 H new ATOM 0 HG13 ILE A 28 1.775 -4.104 -9.117 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.348 -1.315 -11.144 1.00 0.00 H new ATOM 0 HG22 ILE A 28 1.767 -0.248 -11.036 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.868 -1.772 -11.949 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.540 -4.569 -9.882 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.510 -3.125 -8.842 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.636 -2.948 -10.608 1.00 0.00 H new ATOM 444 N CYS A 29 3.530 0.445 -9.409 1.00 0.00 N ATOM 445 CA CYS A 29 3.871 1.730 -8.728 1.00 0.00 C ATOM 446 C CYS A 29 2.576 2.358 -8.199 1.00 0.00 C ATOM 447 O CYS A 29 1.795 2.910 -8.951 1.00 0.00 O ATOM 448 CB CYS A 29 4.542 2.674 -9.733 1.00 0.00 C ATOM 449 SG CYS A 29 4.908 4.334 -9.115 1.00 0.00 S ATOM 0 H CYS A 29 3.000 0.556 -10.274 1.00 0.00 H new ATOM 0 HA CYS A 29 4.557 1.552 -7.900 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.473 2.217 -10.069 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.897 2.764 -10.607 1.00 0.00 H new ATOM 454 N THR A 30 2.395 2.247 -6.908 1.00 0.00 N ATOM 455 CA THR A 30 1.179 2.807 -6.242 1.00 0.00 C ATOM 456 C THR A 30 1.443 2.969 -4.731 1.00 0.00 C ATOM 457 O THR A 30 2.504 2.611 -4.255 1.00 0.00 O ATOM 458 CB THR A 30 0.002 1.826 -6.548 1.00 0.00 C ATOM 459 OG1 THR A 30 -1.139 2.344 -5.879 1.00 0.00 O ATOM 460 CG2 THR A 30 0.241 0.413 -5.968 1.00 0.00 C ATOM 0 H THR A 30 3.049 1.784 -6.277 1.00 0.00 H new ATOM 0 HA THR A 30 0.924 3.799 -6.616 1.00 0.00 H new ATOM 0 HB THR A 30 -0.107 1.744 -7.630 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.260 3.286 -6.120 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.607 -0.228 -6.210 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.149 -0.009 -6.399 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.350 0.478 -4.885 1.00 0.00 H new ATOM 468 N ASN A 31 0.479 3.500 -4.018 1.00 0.00 N ATOM 469 CA ASN A 31 0.630 3.709 -2.544 1.00 0.00 C ATOM 470 C ASN A 31 -0.683 3.422 -1.811 1.00 0.00 C ATOM 471 O ASN A 31 -1.749 3.653 -2.350 1.00 0.00 O ATOM 472 CB ASN A 31 1.091 5.176 -2.299 1.00 0.00 C ATOM 473 CG ASN A 31 0.248 6.190 -3.058 1.00 0.00 C ATOM 474 OD1 ASN A 31 0.092 6.117 -4.261 1.00 0.00 O ATOM 475 ND2 ASN A 31 -0.306 7.159 -2.397 1.00 0.00 N ATOM 0 H ASN A 31 -0.417 3.801 -4.400 1.00 0.00 H new ATOM 0 HA ASN A 31 1.375 3.017 -2.152 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.042 5.395 -1.232 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.134 5.280 -2.598 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.869 7.854 -2.887 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.179 7.226 -1.387 1.00 0.00 H new ATOM 482 N CYS A 32 -0.552 2.925 -0.601 1.00 0.00 N ATOM 483 CA CYS A 32 -1.743 2.590 0.245 1.00 0.00 C ATOM 484 C CYS A 32 -2.791 3.708 0.241 1.00 0.00 C ATOM 485 O CYS A 32 -3.970 3.438 0.132 1.00 0.00 O ATOM 486 CB CYS A 32 -1.282 2.327 1.700 1.00 0.00 C ATOM 487 SG CYS A 32 -2.597 2.326 2.945 1.00 0.00 S ATOM 0 H CYS A 32 0.347 2.735 -0.158 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.207 1.699 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.773 1.364 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.548 3.085 1.973 1.00 0.00 H new ATOM 492 N CYS A 33 -2.321 4.927 0.355 1.00 0.00 N ATOM 493 CA CYS A 33 -3.237 6.110 0.364 1.00 0.00 C ATOM 494 C CYS A 33 -4.001 6.194 -0.966 1.00 0.00 C ATOM 495 O CYS A 33 -5.201 6.392 -0.970 1.00 0.00 O ATOM 496 CB CYS A 33 -2.400 7.373 0.573 1.00 0.00 C ATOM 497 SG CYS A 33 -3.254 8.965 0.699 1.00 0.00 S ATOM 0 H CYS A 33 -1.331 5.154 0.443 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.963 6.012 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.816 7.237 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.691 7.441 -0.252 1.00 0.00 H new ATOM 502 N ALA A 34 -3.287 6.042 -2.056 1.00 0.00 N ATOM 503 CA ALA A 34 -3.942 6.104 -3.403 1.00 0.00 C ATOM 504 C ALA A 34 -4.945 4.949 -3.564 1.00 0.00 C ATOM 505 O ALA A 34 -5.813 5.002 -4.413 1.00 0.00 O ATOM 506 CB ALA A 34 -2.868 6.011 -4.489 1.00 0.00 C ATOM 0 H ALA A 34 -2.280 5.878 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.480 7.047 -3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.339 6.056 -5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.170 6.842 -4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.329 5.069 -4.388 1.00 0.00 H new ATOM 512 N GLY A 35 -4.771 3.944 -2.737 1.00 0.00 N ATOM 513 CA GLY A 35 -5.644 2.735 -2.729 1.00 0.00 C ATOM 514 C GLY A 35 -7.157 3.024 -2.696 1.00 0.00 C ATOM 515 O GLY A 35 -7.582 4.162 -2.654 1.00 0.00 O ATOM 0 H GLY A 35 -4.027 3.917 -2.040 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.422 2.140 -3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.387 2.125 -1.863 1.00 0.00 H new ATOM 519 N THR A 36 -7.931 1.965 -2.712 1.00 0.00 N ATOM 520 CA THR A 36 -9.422 2.097 -2.692 1.00 0.00 C ATOM 521 C THR A 36 -10.030 0.991 -1.795 1.00 0.00 C ATOM 522 O THR A 36 -9.331 0.373 -1.016 1.00 0.00 O ATOM 523 CB THR A 36 -9.942 1.960 -4.134 1.00 0.00 C ATOM 524 OG1 THR A 36 -8.953 2.523 -4.986 1.00 0.00 O ATOM 525 CG2 THR A 36 -11.158 2.862 -4.425 1.00 0.00 C ATOM 0 H THR A 36 -7.589 1.004 -2.738 1.00 0.00 H new ATOM 0 HA THR A 36 -9.711 3.067 -2.288 1.00 0.00 H new ATOM 0 HB THR A 36 -10.183 0.907 -4.281 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.247 2.454 -5.918 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.478 2.720 -5.457 1.00 0.00 H new ATOM 0 HG22 THR A 36 -11.975 2.599 -3.753 1.00 0.00 H new ATOM 0 HG23 THR A 36 -10.882 3.905 -4.271 1.00 0.00 H new ATOM 533 N LYS A 37 -11.318 0.778 -1.932 1.00 0.00 N ATOM 534 CA LYS A 37 -12.020 -0.274 -1.118 1.00 0.00 C ATOM 535 C LYS A 37 -11.757 -1.650 -1.741 1.00 0.00 C ATOM 536 O LYS A 37 -11.626 -1.772 -2.945 1.00 0.00 O ATOM 537 CB LYS A 37 -13.584 -0.091 -1.085 1.00 0.00 C ATOM 538 CG LYS A 37 -14.116 1.161 -1.814 1.00 0.00 C ATOM 539 CD LYS A 37 -14.110 0.921 -3.344 1.00 0.00 C ATOM 540 CE LYS A 37 -14.681 2.161 -4.052 1.00 0.00 C ATOM 541 NZ LYS A 37 -14.604 1.975 -5.528 1.00 0.00 N ATOM 0 H LYS A 37 -11.920 1.290 -2.577 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.632 -0.184 -0.103 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.046 -0.973 -1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.907 -0.050 -0.045 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -15.127 1.387 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.498 2.025 -1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.095 0.725 -3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.705 0.041 -3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.716 2.321 -3.749 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.122 3.049 -3.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.991 2.815 -6.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.612 1.843 -5.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.156 1.137 -5.802 1.00 0.00 H new ATOM 555 N GLY A 38 -11.688 -2.642 -0.890 1.00 0.00 N ATOM 556 CA GLY A 38 -11.439 -4.045 -1.346 1.00 0.00 C ATOM 557 C GLY A 38 -9.986 -4.291 -1.774 1.00 0.00 C ATOM 558 O GLY A 38 -9.551 -5.425 -1.816 1.00 0.00 O ATOM 0 H GLY A 38 -11.795 -2.538 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.695 -4.733 -0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.101 -4.272 -2.182 1.00 0.00 H new ATOM 562 N CYS A 39 -9.276 -3.231 -2.078 1.00 0.00 N ATOM 563 CA CYS A 39 -7.858 -3.362 -2.507 1.00 0.00 C ATOM 564 C CYS A 39 -6.986 -3.881 -1.367 1.00 0.00 C ATOM 565 O CYS A 39 -7.315 -3.723 -0.208 1.00 0.00 O ATOM 566 CB CYS A 39 -7.370 -1.999 -2.968 1.00 0.00 C ATOM 567 SG CYS A 39 -8.300 -1.145 -4.266 1.00 0.00 S ATOM 0 H CYS A 39 -9.627 -2.274 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.790 -4.081 -3.323 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.340 -1.345 -2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.344 -2.114 -3.316 1.00 0.00 H new ATOM 572 N LYS A 40 -5.894 -4.490 -1.754 1.00 0.00 N ATOM 573 CA LYS A 40 -4.929 -5.061 -0.769 1.00 0.00 C ATOM 574 C LYS A 40 -3.512 -4.692 -1.202 1.00 0.00 C ATOM 575 O LYS A 40 -2.993 -5.237 -2.156 1.00 0.00 O ATOM 576 CB LYS A 40 -5.099 -6.595 -0.727 1.00 0.00 C ATOM 577 CG LYS A 40 -6.536 -6.941 -0.278 1.00 0.00 C ATOM 578 CD LYS A 40 -6.692 -8.473 -0.190 1.00 0.00 C ATOM 579 CE LYS A 40 -8.131 -8.822 0.236 1.00 0.00 C ATOM 580 NZ LYS A 40 -8.432 -8.240 1.577 1.00 0.00 N ATOM 0 H LYS A 40 -5.627 -4.617 -2.730 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.115 -4.660 0.227 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.901 -7.021 -1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.376 -7.033 -0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.745 -6.487 0.691 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.258 -6.531 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.467 -8.928 -1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.980 -8.881 0.528 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.838 -8.440 -0.500 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.256 -9.904 0.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -9.271 -8.707 1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.619 -8.386 2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.616 -7.221 1.480 1.00 0.00 H new ATOM 594 N TYR A 41 -2.949 -3.767 -0.471 1.00 0.00 N ATOM 595 CA TYR A 41 -1.577 -3.253 -0.710 1.00 0.00 C ATOM 596 C TYR A 41 -0.545 -3.962 0.178 1.00 0.00 C ATOM 597 O TYR A 41 -0.607 -3.872 1.389 1.00 0.00 O ATOM 598 CB TYR A 41 -1.570 -1.748 -0.416 1.00 0.00 C ATOM 599 CG TYR A 41 -2.142 -0.940 -1.590 1.00 0.00 C ATOM 600 CD1 TYR A 41 -3.426 -1.134 -2.070 1.00 0.00 C ATOM 601 CD2 TYR A 41 -1.346 0.013 -2.190 1.00 0.00 C ATOM 602 CE1 TYR A 41 -3.894 -0.383 -3.129 1.00 0.00 C ATOM 603 CE2 TYR A 41 -1.815 0.756 -3.244 1.00 0.00 C ATOM 604 CZ TYR A 41 -3.089 0.568 -3.725 1.00 0.00 C ATOM 605 OH TYR A 41 -3.545 1.321 -4.787 1.00 0.00 O ATOM 0 H TYR A 41 -3.415 -3.328 0.323 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.302 -3.446 -1.747 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.155 -1.549 0.482 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.550 -1.421 -0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -4.064 -1.876 -1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -0.342 0.176 -1.826 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.898 -0.540 -3.495 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.176 1.497 -3.701 1.00 0.00 H new ATOM 0 HH TYR A 41 -2.783 1.719 -5.257 1.00 0.00 H new ATOM 615 N PHE A 42 0.361 -4.649 -0.472 1.00 0.00 N ATOM 616 CA PHE A 42 1.453 -5.401 0.204 1.00 0.00 C ATOM 617 C PHE A 42 2.832 -4.998 -0.335 1.00 0.00 C ATOM 618 O PHE A 42 2.987 -4.641 -1.492 1.00 0.00 O ATOM 619 CB PHE A 42 1.268 -6.920 -0.012 1.00 0.00 C ATOM 620 CG PHE A 42 0.114 -7.258 -0.962 1.00 0.00 C ATOM 621 CD1 PHE A 42 0.162 -6.875 -2.283 1.00 0.00 C ATOM 622 CD2 PHE A 42 -0.990 -7.948 -0.494 1.00 0.00 C ATOM 623 CE1 PHE A 42 -0.881 -7.177 -3.121 1.00 0.00 C ATOM 624 CE2 PHE A 42 -2.034 -8.250 -1.337 1.00 0.00 C ATOM 625 CZ PHE A 42 -1.980 -7.864 -2.654 1.00 0.00 C ATOM 0 H PHE A 42 0.384 -4.719 -1.489 1.00 0.00 H new ATOM 0 HA PHE A 42 1.402 -5.160 1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.192 -7.339 -0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.089 -7.398 0.951 1.00 0.00 H new ATOM 0 HD1 PHE A 42 1.020 -6.337 -2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.032 -8.252 0.541 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.840 -6.873 -4.157 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.893 -8.789 -0.965 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.796 -8.098 -3.321 1.00 0.00 H new ATOM 635 N SER A 43 3.777 -5.081 0.568 1.00 0.00 N ATOM 636 CA SER A 43 5.197 -4.758 0.303 1.00 0.00 C ATOM 637 C SER A 43 5.889 -5.832 -0.538 1.00 0.00 C ATOM 638 O SER A 43 5.294 -6.803 -0.965 1.00 0.00 O ATOM 639 CB SER A 43 5.888 -4.628 1.635 1.00 0.00 C ATOM 640 OG SER A 43 5.305 -3.506 2.276 1.00 0.00 O ATOM 0 H SER A 43 3.601 -5.377 1.528 1.00 0.00 H new ATOM 0 HA SER A 43 5.251 -3.831 -0.268 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.755 -5.530 2.232 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.961 -4.488 1.505 1.00 0.00 H new ATOM 0 HG SER A 43 5.714 -2.684 1.933 1.00 0.00 H new ATOM 646 N ASP A 44 7.157 -5.582 -0.729 1.00 0.00 N ATOM 647 CA ASP A 44 8.045 -6.491 -1.521 1.00 0.00 C ATOM 648 C ASP A 44 8.688 -7.520 -0.587 1.00 0.00 C ATOM 649 O ASP A 44 9.202 -8.530 -1.026 1.00 0.00 O ATOM 650 CB ASP A 44 9.132 -5.641 -2.214 1.00 0.00 C ATOM 651 CG ASP A 44 9.304 -6.130 -3.661 1.00 0.00 C ATOM 652 OD1 ASP A 44 10.100 -7.039 -3.832 1.00 0.00 O ATOM 653 OD2 ASP A 44 8.632 -5.574 -4.513 1.00 0.00 O ATOM 0 H ASP A 44 7.631 -4.759 -0.357 1.00 0.00 H new ATOM 0 HA ASP A 44 7.465 -7.022 -2.276 1.00 0.00 H new ATOM 0 HB2 ASP A 44 8.850 -4.588 -2.204 1.00 0.00 H new ATOM 0 HB3 ASP A 44 10.075 -5.724 -1.674 1.00 0.00 H new ATOM 658 N ASP A 45 8.624 -7.211 0.683 1.00 0.00 N ATOM 659 CA ASP A 45 9.191 -8.090 1.747 1.00 0.00 C ATOM 660 C ASP A 45 8.296 -9.329 1.954 1.00 0.00 C ATOM 661 O ASP A 45 8.568 -10.147 2.813 1.00 0.00 O ATOM 662 CB ASP A 45 9.290 -7.231 3.031 1.00 0.00 C ATOM 663 CG ASP A 45 9.789 -8.060 4.227 1.00 0.00 C ATOM 664 OD1 ASP A 45 10.971 -8.363 4.227 1.00 0.00 O ATOM 665 OD2 ASP A 45 8.955 -8.345 5.073 1.00 0.00 O ATOM 0 H ASP A 45 8.188 -6.359 1.035 1.00 0.00 H new ATOM 0 HA ASP A 45 10.177 -8.465 1.471 1.00 0.00 H new ATOM 0 HB2 ASP A 45 9.967 -6.394 2.859 1.00 0.00 H new ATOM 0 HB3 ASP A 45 8.313 -6.808 3.263 1.00 0.00 H new ATOM 670 N GLY A 46 7.256 -9.443 1.162 1.00 0.00 N ATOM 671 CA GLY A 46 6.332 -10.595 1.283 1.00 0.00 C ATOM 672 C GLY A 46 5.557 -10.441 2.593 1.00 0.00 C ATOM 673 O GLY A 46 5.490 -11.348 3.399 1.00 0.00 O ATOM 0 H GLY A 46 7.013 -8.774 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.647 -10.625 0.436 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.888 -11.532 1.277 1.00 0.00 H new ATOM 677 N THR A 47 4.998 -9.265 2.741 1.00 0.00 N ATOM 678 CA THR A 47 4.207 -8.894 3.921 1.00 0.00 C ATOM 679 C THR A 47 3.179 -7.821 3.520 1.00 0.00 C ATOM 680 O THR A 47 3.434 -6.976 2.683 1.00 0.00 O ATOM 681 CB THR A 47 5.226 -8.413 4.940 1.00 0.00 C ATOM 682 OG1 THR A 47 4.585 -8.476 6.206 1.00 0.00 O ATOM 683 CG2 THR A 47 5.651 -6.939 4.777 1.00 0.00 C ATOM 0 H THR A 47 5.072 -8.521 2.047 1.00 0.00 H new ATOM 0 HA THR A 47 3.625 -9.712 4.344 1.00 0.00 H new ATOM 0 HB THR A 47 6.113 -9.036 4.820 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.206 -8.175 6.902 1.00 0.00 H new ATOM 0 HG21 THR A 47 6.380 -6.683 5.546 1.00 0.00 H new ATOM 0 HG22 THR A 47 6.097 -6.796 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.777 -6.295 4.877 1.00 0.00 H new ATOM 691 N PHE A 48 2.041 -7.916 4.153 1.00 0.00 N ATOM 692 CA PHE A 48 0.909 -6.977 3.905 1.00 0.00 C ATOM 693 C PHE A 48 1.035 -5.608 4.594 1.00 0.00 C ATOM 694 O PHE A 48 1.458 -5.521 5.730 1.00 0.00 O ATOM 695 CB PHE A 48 -0.362 -7.706 4.361 1.00 0.00 C ATOM 696 CG PHE A 48 -1.597 -6.831 4.140 1.00 0.00 C ATOM 697 CD1 PHE A 48 -1.987 -6.477 2.863 1.00 0.00 C ATOM 698 CD2 PHE A 48 -2.334 -6.391 5.223 1.00 0.00 C ATOM 699 CE1 PHE A 48 -3.098 -5.694 2.671 1.00 0.00 C ATOM 700 CE2 PHE A 48 -3.447 -5.607 5.031 1.00 0.00 C ATOM 701 CZ PHE A 48 -3.825 -5.262 3.756 1.00 0.00 C ATOM 0 H PHE A 48 1.844 -8.629 4.855 1.00 0.00 H new ATOM 0 HA PHE A 48 0.894 -6.727 2.844 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.469 -8.640 3.810 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -0.279 -7.966 5.416 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.416 -6.818 2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -2.035 -6.664 6.224 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.400 -5.418 1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -4.022 -5.264 5.879 1.00 0.00 H new ATOM 0 HZ PHE A 48 -4.700 -4.647 3.604 1.00 0.00 H new ATOM 711 N VAL A 49 0.656 -4.587 3.859 1.00 0.00 N ATOM 712 CA VAL A 49 0.709 -3.180 4.380 1.00 0.00 C ATOM 713 C VAL A 49 -0.692 -2.656 4.759 1.00 0.00 C ATOM 714 O VAL A 49 -0.932 -2.429 5.929 1.00 0.00 O ATOM 715 CB VAL A 49 1.342 -2.266 3.297 1.00 0.00 C ATOM 716 CG1 VAL A 49 1.498 -0.822 3.836 1.00 0.00 C ATOM 717 CG2 VAL A 49 2.724 -2.819 2.945 1.00 0.00 C ATOM 0 H VAL A 49 0.306 -4.671 2.904 1.00 0.00 H new ATOM 0 HA VAL A 49 1.316 -3.170 5.286 1.00 0.00 H new ATOM 0 HB VAL A 49 0.699 -2.246 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.943 -0.192 3.066 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.519 -0.427 4.107 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.142 -0.829 4.715 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.185 -2.189 2.184 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.350 -2.828 3.837 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.623 -3.835 2.562 1.00 0.00 H new ATOM 727 N CYS A 50 -1.578 -2.474 3.803 1.00 0.00 N ATOM 728 CA CYS A 50 -2.948 -1.960 4.163 1.00 0.00 C ATOM 729 C CYS A 50 -3.964 -2.363 3.095 1.00 0.00 C ATOM 730 O CYS A 50 -3.576 -2.790 2.030 1.00 0.00 O ATOM 731 CB CYS A 50 -2.946 -0.420 4.263 1.00 0.00 C ATOM 732 SG CYS A 50 -3.466 0.508 2.796 1.00 0.00 S ATOM 0 H CYS A 50 -1.420 -2.653 2.811 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.219 -2.393 5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.596 -0.135 5.091 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.937 -0.100 4.525 1.00 0.00 H new ATOM 737 N GLU A 51 -5.232 -2.212 3.397 1.00 0.00 N ATOM 738 CA GLU A 51 -6.306 -2.576 2.431 1.00 0.00 C ATOM 739 C GLU A 51 -6.729 -1.338 1.609 1.00 0.00 C ATOM 740 O GLU A 51 -7.833 -0.838 1.724 1.00 0.00 O ATOM 741 CB GLU A 51 -7.527 -3.145 3.221 1.00 0.00 C ATOM 742 CG GLU A 51 -7.155 -3.792 4.579 1.00 0.00 C ATOM 743 CD GLU A 51 -8.445 -4.276 5.264 1.00 0.00 C ATOM 744 OE1 GLU A 51 -8.824 -5.401 4.977 1.00 0.00 O ATOM 745 OE2 GLU A 51 -8.981 -3.495 6.033 1.00 0.00 O ATOM 0 H GLU A 51 -5.569 -1.846 4.287 1.00 0.00 H new ATOM 0 HA GLU A 51 -5.934 -3.333 1.740 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.239 -2.339 3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.032 -3.887 2.603 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.472 -4.628 4.425 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -6.638 -3.071 5.212 1.00 0.00 H new ATOM 752 N GLY A 52 -5.818 -0.878 0.788 1.00 0.00 N ATOM 753 CA GLY A 52 -6.092 0.316 -0.068 1.00 0.00 C ATOM 754 C GLY A 52 -6.385 1.554 0.781 1.00 0.00 C ATOM 755 O GLY A 52 -5.649 1.850 1.702 1.00 0.00 O ATOM 0 H GLY A 52 -4.889 -1.282 0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.234 0.509 -0.712 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -6.941 0.111 -0.721 1.00 0.00 H new ATOM 759 N GLU A 53 -7.449 2.247 0.454 1.00 0.00 N ATOM 760 CA GLU A 53 -7.799 3.472 1.240 1.00 0.00 C ATOM 761 C GLU A 53 -9.301 3.764 1.295 1.00 0.00 C ATOM 762 O GLU A 53 -9.767 4.255 2.307 1.00 0.00 O ATOM 763 CB GLU A 53 -7.062 4.685 0.625 1.00 0.00 C ATOM 764 CG GLU A 53 -7.252 5.963 1.484 1.00 0.00 C ATOM 765 CD GLU A 53 -6.755 5.713 2.921 1.00 0.00 C ATOM 766 OE1 GLU A 53 -5.547 5.612 3.073 1.00 0.00 O ATOM 767 OE2 GLU A 53 -7.611 5.635 3.786 1.00 0.00 O ATOM 0 H GLU A 53 -8.083 2.022 -0.313 1.00 0.00 H new ATOM 0 HA GLU A 53 -7.485 3.291 2.268 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.999 4.460 0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.434 4.865 -0.384 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.703 6.794 1.040 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.304 6.248 1.499 1.00 0.00 H new ATOM 774 N SER A 54 -10.027 3.468 0.244 1.00 0.00 N ATOM 775 CA SER A 54 -11.501 3.755 0.283 1.00 0.00 C ATOM 776 C SER A 54 -12.294 2.584 0.901 1.00 0.00 C ATOM 777 O SER A 54 -11.644 1.647 1.336 1.00 0.00 O ATOM 778 CB SER A 54 -11.968 4.037 -1.157 1.00 0.00 C ATOM 779 OG SER A 54 -11.178 5.143 -1.570 1.00 0.00 O ATOM 0 H SER A 54 -9.678 3.051 -0.619 1.00 0.00 H new ATOM 0 HA SER A 54 -11.687 4.622 0.917 1.00 0.00 H new ATOM 0 HB2 SER A 54 -11.812 3.173 -1.803 1.00 0.00 H new ATOM 0 HB3 SER A 54 -13.032 4.272 -1.192 1.00 0.00 H new ATOM 0 HG SER A 54 -11.414 5.389 -2.489 1.00 0.00 H new