USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 39 HIS : no HD1:sc= 0.613 K(o=0.61,f=-5.4!) USER MOD Set 1.2: A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 159:sc= 1.17 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 146:sc= -0.833 (180deg=-2.36!) USER MOD Single : A 13 ASN : amide:sc= -0.196 X(o=-0.2,f=0.041) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.0832 (180deg=-0.506) USER MOD Single : A 23 GLN : amide:sc= -0.609 K(o=-0.61,f=-2.1!) USER MOD Single : A 28 SER OG : rot -81:sc= 1.11 USER MOD Single : A 29 SER OG : rot 103:sc= 1.23 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.0199 X(o=0.02,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.24 K(o=-0.24,f=-1.2) USER MOD Single : A 35 CYS SG : rot 160:sc= -1.11 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 48 THR OG1 : rot 70:sc= 0.313 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.234 2.819 -7.169 1.00 0.00 N ATOM 83 CA THR A 7 2.231 2.091 -5.909 1.00 0.00 C ATOM 84 C THR A 7 0.949 2.316 -5.127 1.00 0.00 C ATOM 85 O THR A 7 0.374 3.402 -5.155 1.00 0.00 O ATOM 86 CB THR A 7 3.437 2.459 -5.031 1.00 0.00 C ATOM 87 OG1 THR A 7 3.679 3.866 -5.096 1.00 0.00 O ATOM 88 CG2 THR A 7 4.679 1.696 -5.463 1.00 0.00 C ATOM 0 HA THR A 7 2.299 1.035 -6.171 1.00 0.00 H new ATOM 0 HB THR A 7 3.207 2.181 -4.002 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.200 4.145 -4.314 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.518 1.975 -4.825 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.497 0.625 -5.375 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.914 1.940 -6.499 1.00 0.00 H new ATOM 96 N SER A 8 0.512 1.286 -4.425 1.00 0.00 N ATOM 97 CA SER A 8 -0.674 1.365 -3.596 1.00 0.00 C ATOM 98 C SER A 8 -0.460 2.322 -2.423 1.00 0.00 C ATOM 99 O SER A 8 -1.411 2.864 -1.870 1.00 0.00 O ATOM 100 CB SER A 8 -1.039 -0.027 -3.092 1.00 0.00 C ATOM 101 OG SER A 8 -1.158 -0.931 -4.179 1.00 0.00 O ATOM 0 H SER A 8 0.969 0.374 -4.414 1.00 0.00 H new ATOM 0 HA SER A 8 -1.496 1.755 -4.197 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.277 -0.381 -2.398 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.978 0.014 -2.540 1.00 0.00 H new ATOM 0 HG SER A 8 -1.391 -1.821 -3.841 1.00 0.00 H new ATOM 107 N CYS A 9 0.797 2.538 -2.055 1.00 0.00 N ATOM 108 CA CYS A 9 1.107 3.441 -0.970 1.00 0.00 C ATOM 109 C CYS A 9 1.412 4.835 -1.461 1.00 0.00 C ATOM 110 O CYS A 9 1.812 5.697 -0.682 1.00 0.00 O ATOM 111 CB CYS A 9 2.250 2.921 -0.126 1.00 0.00 C ATOM 112 SG CYS A 9 1.759 1.663 1.080 1.00 0.00 S ATOM 0 H CYS A 9 1.608 2.101 -2.492 1.00 0.00 H new ATOM 0 HA CYS A 9 0.214 3.495 -0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.012 2.502 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.708 3.757 0.402 1.00 0.00 H new ATOM 117 N ALA A 10 1.219 5.067 -2.747 1.00 0.00 N ATOM 118 CA ALA A 10 1.415 6.392 -3.312 1.00 0.00 C ATOM 119 C ALA A 10 0.437 7.385 -2.685 1.00 0.00 C ATOM 120 O ALA A 10 0.675 8.588 -2.678 1.00 0.00 O ATOM 121 CB ALA A 10 1.250 6.361 -4.820 1.00 0.00 C ATOM 0 H ALA A 10 0.927 4.358 -3.419 1.00 0.00 H new ATOM 0 HA ALA A 10 2.431 6.717 -3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.401 7.362 -5.223 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.984 5.681 -5.252 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.246 6.017 -5.069 1.00 0.00 H new ATOM 127 N ARG A 11 -0.659 6.862 -2.126 1.00 0.00 N ATOM 128 CA ARG A 11 -1.664 7.702 -1.484 1.00 0.00 C ATOM 129 C ARG A 11 -1.082 8.431 -0.280 1.00 0.00 C ATOM 130 O ARG A 11 -1.670 9.388 0.202 1.00 0.00 O ATOM 131 CB ARG A 11 -2.904 6.906 -1.021 1.00 0.00 C ATOM 132 CG ARG A 11 -3.055 5.501 -1.585 1.00 0.00 C ATOM 133 CD ARG A 11 -3.165 5.488 -3.096 1.00 0.00 C ATOM 134 NE ARG A 11 -4.027 6.563 -3.602 1.00 0.00 N ATOM 135 CZ ARG A 11 -3.888 7.122 -4.805 1.00 0.00 C ATOM 136 NH1 ARG A 11 -3.018 6.629 -5.663 1.00 0.00 N ATOM 137 NH2 ARG A 11 -4.650 8.149 -5.154 1.00 0.00 N ATOM 0 H ARG A 11 -0.869 5.864 -2.107 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.978 8.418 -2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.879 6.837 0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.794 7.477 -1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.199 4.898 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.942 5.035 -1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.171 5.588 -3.531 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.560 4.525 -3.421 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.776 6.902 -2.998 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.451 5.820 -5.407 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.911 7.056 -6.583 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.345 8.514 -4.502 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.542 8.575 -6.075 1.00 0.00 H new ATOM 151 N MET A 12 0.074 7.972 0.213 1.00 0.00 N ATOM 152 CA MET A 12 0.716 8.599 1.370 1.00 0.00 C ATOM 153 C MET A 12 0.968 10.095 1.128 1.00 0.00 C ATOM 154 O MET A 12 1.170 10.854 2.068 1.00 0.00 O ATOM 155 CB MET A 12 2.049 7.918 1.707 1.00 0.00 C ATOM 156 CG MET A 12 3.168 8.243 0.722 1.00 0.00 C ATOM 157 SD MET A 12 4.818 7.873 1.357 1.00 0.00 S ATOM 158 CE MET A 12 4.746 6.094 1.503 1.00 0.00 C ATOM 0 H MET A 12 0.580 7.173 -0.170 1.00 0.00 H new ATOM 0 HA MET A 12 0.031 8.482 2.209 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.358 8.219 2.708 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.900 6.839 1.731 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.007 7.680 -0.197 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.116 9.300 0.462 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.727 5.671 1.286 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.450 5.824 2.517 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.017 5.700 0.795 1.00 0.00 H new ATOM 168 N ASN A 13 0.949 10.511 -0.136 1.00 0.00 N ATOM 169 CA ASN A 13 1.186 11.907 -0.472 1.00 0.00 C ATOM 170 C ASN A 13 -0.043 12.491 -1.143 1.00 0.00 C ATOM 171 O ASN A 13 0.031 13.487 -1.852 1.00 0.00 O ATOM 172 CB ASN A 13 2.436 12.087 -1.368 1.00 0.00 C ATOM 173 CG ASN A 13 2.353 11.349 -2.695 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.761 11.836 -3.654 1.00 0.00 O ATOM 175 ND2 ASN A 13 2.986 10.195 -2.769 1.00 0.00 N ATOM 0 H ASN A 13 0.773 9.904 -0.937 1.00 0.00 H new ATOM 0 HA ASN A 13 1.381 12.445 0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.582 13.150 -1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.314 11.739 -0.824 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.995 9.674 -3.646 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.466 9.823 -1.950 1.00 0.00 H new ATOM 182 N ASP A 14 -1.184 11.881 -0.868 1.00 0.00 N ATOM 183 CA ASP A 14 -2.460 12.310 -1.432 1.00 0.00 C ATOM 184 C ASP A 14 -3.213 13.107 -0.380 1.00 0.00 C ATOM 185 O ASP A 14 -4.404 13.377 -0.506 1.00 0.00 O ATOM 186 CB ASP A 14 -3.281 11.075 -1.843 1.00 0.00 C ATOM 187 CG ASP A 14 -4.488 11.405 -2.691 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.318 12.001 -3.768 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.615 11.038 -2.295 1.00 0.00 O ATOM 0 H ASP A 14 -1.255 11.074 -0.248 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.292 12.930 -2.312 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.638 10.388 -2.393 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.610 10.553 -0.945 1.00 0.00 H new ATOM 194 N GLY A 15 -2.492 13.505 0.650 1.00 0.00 N ATOM 195 CA GLY A 15 -3.096 14.184 1.764 1.00 0.00 C ATOM 196 C GLY A 15 -3.193 13.268 2.958 1.00 0.00 C ATOM 197 O GLY A 15 -2.926 12.067 2.840 1.00 0.00 O ATOM 0 H GLY A 15 -1.485 13.366 0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.508 15.065 2.022 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.090 14.535 1.487 1.00 0.00 H new ATOM 201 N ALA A 16 -3.550 13.822 4.106 1.00 0.00 N ATOM 202 CA ALA A 16 -3.704 13.043 5.333 1.00 0.00 C ATOM 203 C ALA A 16 -4.673 11.872 5.151 1.00 0.00 C ATOM 204 O ALA A 16 -4.486 10.807 5.740 1.00 0.00 O ATOM 205 CB ALA A 16 -4.168 13.943 6.461 1.00 0.00 C ATOM 0 H ALA A 16 -3.741 14.818 4.218 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.731 12.621 5.583 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.281 13.356 7.372 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.432 14.730 6.625 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.126 14.392 6.198 1.00 0.00 H new ATOM 211 N LEU A 17 -5.695 12.066 4.328 1.00 0.00 N ATOM 212 CA LEU A 17 -6.667 11.017 4.060 1.00 0.00 C ATOM 213 C LEU A 17 -5.988 9.899 3.276 1.00 0.00 C ATOM 214 O LEU A 17 -6.201 8.710 3.538 1.00 0.00 O ATOM 215 CB LEU A 17 -7.850 11.589 3.256 1.00 0.00 C ATOM 216 CG LEU A 17 -9.224 10.922 3.468 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.241 9.495 2.945 1.00 0.00 C ATOM 218 CD2 LEU A 17 -9.615 10.961 4.939 1.00 0.00 C ATOM 0 H LEU A 17 -5.872 12.941 3.835 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.048 10.620 5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.945 12.647 3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.602 11.526 2.196 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.959 11.489 2.897 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.225 9.058 3.112 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.021 9.496 1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.489 8.906 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.587 10.486 5.070 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.869 10.428 5.528 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.669 11.997 5.274 1.00 0.00 H new ATOM 230 N GLY A 18 -5.145 10.303 2.331 1.00 0.00 N ATOM 231 CA GLY A 18 -4.412 9.366 1.514 1.00 0.00 C ATOM 232 C GLY A 18 -3.554 8.438 2.338 1.00 0.00 C ATOM 233 O GLY A 18 -3.456 7.253 2.038 1.00 0.00 O ATOM 0 H GLY A 18 -4.958 11.283 2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.113 8.779 0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.782 9.914 0.813 1.00 0.00 H new ATOM 237 N ALA A 19 -2.930 8.982 3.381 1.00 0.00 N ATOM 238 CA ALA A 19 -2.082 8.198 4.277 1.00 0.00 C ATOM 239 C ALA A 19 -2.832 6.991 4.828 1.00 0.00 C ATOM 240 O ALA A 19 -2.300 5.879 4.866 1.00 0.00 O ATOM 241 CB ALA A 19 -1.566 9.069 5.412 1.00 0.00 C ATOM 0 H ALA A 19 -2.997 9.970 3.628 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.232 7.830 3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.936 8.472 6.071 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.983 9.894 5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.409 9.467 5.978 1.00 0.00 H new ATOM 247 N LYS A 20 -4.079 7.213 5.233 1.00 0.00 N ATOM 248 CA LYS A 20 -4.906 6.142 5.768 1.00 0.00 C ATOM 249 C LYS A 20 -5.273 5.136 4.690 1.00 0.00 C ATOM 250 O LYS A 20 -5.299 3.929 4.943 1.00 0.00 O ATOM 251 CB LYS A 20 -6.167 6.698 6.440 1.00 0.00 C ATOM 252 CG LYS A 20 -6.058 6.803 7.960 1.00 0.00 C ATOM 253 CD LYS A 20 -4.951 7.756 8.394 1.00 0.00 C ATOM 254 CE LYS A 20 -5.340 9.207 8.165 1.00 0.00 C ATOM 255 NZ LYS A 20 -6.522 9.595 8.969 1.00 0.00 N ATOM 0 H LYS A 20 -4.536 8.124 5.200 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.318 5.624 6.526 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.380 7.686 6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.014 6.059 6.189 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.009 7.144 8.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.868 5.814 8.378 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.729 7.600 9.450 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.039 7.532 7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.500 9.853 8.420 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.553 9.363 7.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.547 10.630 9.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.388 9.274 8.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.462 9.154 9.909 1.00 0.00 H new ATOM 269 N VAL A 21 -5.565 5.623 3.490 1.00 0.00 N ATOM 270 CA VAL A 21 -5.866 4.735 2.374 1.00 0.00 C ATOM 271 C VAL A 21 -4.654 3.869 2.050 1.00 0.00 C ATOM 272 O VAL A 21 -4.765 2.647 1.915 1.00 0.00 O ATOM 273 CB VAL A 21 -6.269 5.514 1.097 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.735 4.553 0.014 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.348 6.542 1.400 1.00 0.00 C ATOM 0 H VAL A 21 -5.600 6.617 3.266 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.709 4.117 2.682 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.390 6.047 0.735 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.015 5.116 -0.876 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.928 3.863 -0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.597 3.991 0.373 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.611 7.074 0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.231 6.038 1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.977 7.252 2.139 1.00 0.00 H new ATOM 285 N ALA A 22 -3.499 4.520 1.936 1.00 0.00 N ATOM 286 CA ALA A 22 -2.252 3.849 1.626 1.00 0.00 C ATOM 287 C ALA A 22 -1.949 2.738 2.621 1.00 0.00 C ATOM 288 O ALA A 22 -1.707 1.596 2.227 1.00 0.00 O ATOM 289 CB ALA A 22 -1.116 4.861 1.605 1.00 0.00 C ATOM 0 H ALA A 22 -3.408 5.529 2.057 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.350 3.390 0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.180 4.353 1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.317 5.618 0.847 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.036 5.338 2.582 1.00 0.00 H new ATOM 295 N GLN A 23 -1.985 3.068 3.908 1.00 0.00 N ATOM 296 CA GLN A 23 -1.660 2.100 4.943 1.00 0.00 C ATOM 297 C GLN A 23 -2.632 0.925 4.916 1.00 0.00 C ATOM 298 O GLN A 23 -2.228 -0.220 5.037 1.00 0.00 O ATOM 299 CB GLN A 23 -1.624 2.755 6.331 1.00 0.00 C ATOM 300 CG GLN A 23 -2.983 3.091 6.906 1.00 0.00 C ATOM 301 CD GLN A 23 -2.892 3.860 8.205 1.00 0.00 C ATOM 302 OE1 GLN A 23 -2.832 5.087 8.209 1.00 0.00 O ATOM 303 NE2 GLN A 23 -2.894 3.151 9.315 1.00 0.00 N ATOM 0 H GLN A 23 -2.235 3.994 4.255 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.661 1.716 4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.108 2.087 7.020 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.033 3.669 6.271 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.546 3.678 6.180 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.541 2.169 7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.945 2.133 9.270 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.845 3.620 10.220 1.00 0.00 H new ATOM 312 N ALA A 24 -3.910 1.224 4.712 1.00 0.00 N ATOM 313 CA ALA A 24 -4.947 0.202 4.680 1.00 0.00 C ATOM 314 C ALA A 24 -4.728 -0.750 3.517 1.00 0.00 C ATOM 315 O ALA A 24 -4.791 -1.978 3.676 1.00 0.00 O ATOM 316 CB ALA A 24 -6.318 0.849 4.581 1.00 0.00 C ATOM 0 H ALA A 24 -4.253 2.173 4.565 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.894 -0.371 5.606 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.085 0.075 4.558 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.479 1.494 5.445 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.375 1.443 3.669 1.00 0.00 H new ATOM 322 N ALA A 25 -4.473 -0.179 2.349 1.00 0.00 N ATOM 323 CA ALA A 25 -4.202 -0.956 1.156 1.00 0.00 C ATOM 324 C ALA A 25 -2.946 -1.792 1.341 1.00 0.00 C ATOM 325 O ALA A 25 -2.870 -2.932 0.885 1.00 0.00 O ATOM 326 CB ALA A 25 -4.059 -0.043 -0.054 1.00 0.00 C ATOM 0 H ALA A 25 -4.449 0.831 2.205 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.043 -1.628 0.984 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.856 -0.643 -0.941 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.983 0.517 -0.199 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.236 0.652 0.110 1.00 0.00 H new ATOM 332 N CYS A 26 -1.969 -1.222 2.027 1.00 0.00 N ATOM 333 CA CYS A 26 -0.709 -1.895 2.272 1.00 0.00 C ATOM 334 C CYS A 26 -0.896 -3.072 3.230 1.00 0.00 C ATOM 335 O CYS A 26 -0.495 -4.194 2.924 1.00 0.00 O ATOM 336 CB CYS A 26 0.319 -0.910 2.834 1.00 0.00 C ATOM 337 SG CYS A 26 2.021 -1.555 2.885 1.00 0.00 S ATOM 0 H CYS A 26 -2.028 -0.285 2.427 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.341 -2.284 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.304 -0.003 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.020 -0.626 3.843 1.00 0.00 H new ATOM 342 N ILE A 27 -1.553 -2.820 4.369 1.00 0.00 N ATOM 343 CA ILE A 27 -1.771 -3.856 5.382 1.00 0.00 C ATOM 344 C ILE A 27 -2.471 -5.067 4.780 1.00 0.00 C ATOM 345 O ILE A 27 -1.979 -6.190 4.881 1.00 0.00 O ATOM 346 CB ILE A 27 -2.628 -3.324 6.563 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.920 -2.152 7.255 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.924 -4.446 7.564 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.791 -1.403 8.239 1.00 0.00 C ATOM 0 H ILE A 27 -1.942 -1.908 4.611 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.788 -4.146 5.754 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.577 -2.964 6.165 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.041 -2.529 7.777 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.565 -1.455 6.495 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.525 -4.053 8.384 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.471 -5.245 7.064 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.987 -4.839 7.958 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.219 -0.590 8.686 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.658 -0.994 7.720 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.125 -2.084 9.021 1.00 0.00 H new ATOM 361 N SER A 28 -3.600 -4.827 4.134 1.00 0.00 N ATOM 362 CA SER A 28 -4.378 -5.898 3.534 1.00 0.00 C ATOM 363 C SER A 28 -3.555 -6.689 2.508 1.00 0.00 C ATOM 364 O SER A 28 -3.535 -7.923 2.538 1.00 0.00 O ATOM 365 CB SER A 28 -5.652 -5.338 2.908 1.00 0.00 C ATOM 366 OG SER A 28 -5.372 -4.192 2.115 1.00 0.00 O ATOM 0 H SER A 28 -3.999 -3.896 4.011 1.00 0.00 H new ATOM 0 HA SER A 28 -4.658 -6.596 4.323 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.125 -6.103 2.292 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.362 -5.076 3.693 1.00 0.00 H new ATOM 0 HG SER A 28 -5.299 -3.404 2.693 1.00 0.00 H new ATOM 372 N SER A 29 -2.854 -5.978 1.627 1.00 0.00 N ATOM 373 CA SER A 29 -2.025 -6.618 0.612 1.00 0.00 C ATOM 374 C SER A 29 -0.913 -7.447 1.261 1.00 0.00 C ATOM 375 O SER A 29 -0.557 -8.523 0.770 1.00 0.00 O ATOM 376 CB SER A 29 -1.431 -5.570 -0.335 1.00 0.00 C ATOM 377 OG SER A 29 -2.461 -4.800 -0.953 1.00 0.00 O ATOM 0 H SER A 29 -2.845 -4.958 1.597 1.00 0.00 H new ATOM 0 HA SER A 29 -2.656 -7.291 0.031 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.762 -4.912 0.219 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.832 -6.064 -1.100 1.00 0.00 H new ATOM 0 HG SER A 29 -2.515 -3.921 -0.523 1.00 0.00 H new ATOM 383 N CYS A 30 -0.375 -6.945 2.369 1.00 0.00 N ATOM 384 CA CYS A 30 0.663 -7.645 3.085 1.00 0.00 C ATOM 385 C CYS A 30 0.123 -8.932 3.681 1.00 0.00 C ATOM 386 O CYS A 30 0.721 -9.991 3.552 1.00 0.00 O ATOM 387 CB CYS A 30 1.260 -6.747 4.160 1.00 0.00 C ATOM 388 SG CYS A 30 2.268 -5.391 3.492 1.00 0.00 S ATOM 0 H CYS A 30 -0.648 -6.054 2.783 1.00 0.00 H new ATOM 0 HA CYS A 30 1.456 -7.909 2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.453 -6.328 4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.874 -7.351 4.827 1.00 0.00 H new ATOM 393 N LYS A 31 -1.018 -8.835 4.315 1.00 0.00 N ATOM 394 CA LYS A 31 -1.662 -9.985 4.915 1.00 0.00 C ATOM 395 C LYS A 31 -1.964 -11.067 3.873 1.00 0.00 C ATOM 396 O LYS A 31 -1.821 -12.261 4.150 1.00 0.00 O ATOM 397 CB LYS A 31 -2.923 -9.530 5.629 1.00 0.00 C ATOM 398 CG LYS A 31 -2.628 -8.531 6.737 1.00 0.00 C ATOM 399 CD LYS A 31 -3.846 -7.717 7.110 1.00 0.00 C ATOM 400 CE LYS A 31 -4.933 -8.581 7.690 1.00 0.00 C ATOM 401 NZ LYS A 31 -6.054 -7.783 8.234 1.00 0.00 N ATOM 0 H LYS A 31 -1.529 -7.960 4.432 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.985 -10.435 5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.604 -9.079 4.907 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.433 -10.397 6.050 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.265 -9.063 7.616 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.829 -7.862 6.417 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.565 -6.951 7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.223 -7.200 6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.309 -9.254 6.919 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.516 -9.204 8.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.778 -8.421 8.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.702 -7.159 8.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.471 -7.208 7.475 1.00 0.00 H new ATOM 415 N PHE A 32 -2.358 -10.649 2.668 1.00 0.00 N ATOM 416 CA PHE A 32 -2.620 -11.584 1.579 1.00 0.00 C ATOM 417 C PHE A 32 -1.371 -12.383 1.202 1.00 0.00 C ATOM 418 O PHE A 32 -1.464 -13.550 0.812 1.00 0.00 O ATOM 419 CB PHE A 32 -3.162 -10.855 0.353 1.00 0.00 C ATOM 420 CG PHE A 32 -4.623 -10.525 0.439 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.549 -11.507 0.755 1.00 0.00 C ATOM 422 CD2 PHE A 32 -5.072 -9.239 0.205 1.00 0.00 C ATOM 423 CE1 PHE A 32 -6.892 -11.211 0.835 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.415 -8.937 0.283 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.327 -9.924 0.599 1.00 0.00 C ATOM 0 H PHE A 32 -2.502 -9.669 2.425 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.374 -12.286 1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.599 -9.932 0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.990 -11.471 -0.530 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.213 -12.517 0.941 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.363 -8.462 -0.042 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.603 -11.986 1.082 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.753 -7.928 0.097 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.379 -9.689 0.661 1.00 0.00 H new ATOM 435 N GLN A 33 -0.204 -11.765 1.335 1.00 0.00 N ATOM 436 CA GLN A 33 1.051 -12.432 1.003 1.00 0.00 C ATOM 437 C GLN A 33 1.679 -13.057 2.247 1.00 0.00 C ATOM 438 O GLN A 33 2.876 -13.356 2.275 1.00 0.00 O ATOM 439 CB GLN A 33 2.024 -11.465 0.309 1.00 0.00 C ATOM 440 CG GLN A 33 2.309 -10.199 1.086 1.00 0.00 C ATOM 441 CD GLN A 33 3.121 -9.200 0.297 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.346 -9.210 0.335 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.443 -8.330 -0.423 1.00 0.00 N ATOM 0 H GLN A 33 -0.099 -10.807 1.669 1.00 0.00 H new ATOM 0 HA GLN A 33 0.832 -13.237 0.301 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.965 -11.984 0.127 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.615 -11.195 -0.665 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.366 -9.740 1.383 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.843 -10.452 2.002 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.423 -8.356 -0.427 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.938 -7.630 -0.977 1.00 0.00 H new ATOM 452 N ASN A 34 0.839 -13.255 3.268 1.00 0.00 N ATOM 453 CA ASN A 34 1.221 -13.917 4.521 1.00 0.00 C ATOM 454 C ASN A 34 2.167 -13.046 5.353 1.00 0.00 C ATOM 455 O ASN A 34 3.081 -13.542 6.015 1.00 0.00 O ATOM 456 CB ASN A 34 1.843 -15.301 4.247 1.00 0.00 C ATOM 457 CG ASN A 34 1.942 -16.159 5.498 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.097 -16.071 6.395 1.00 0.00 O ATOM 459 ND2 ASN A 34 2.971 -16.987 5.570 1.00 0.00 N ATOM 0 H ASN A 34 -0.136 -12.957 3.248 1.00 0.00 H new ATOM 0 HA ASN A 34 0.312 -14.063 5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.244 -15.822 3.501 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.838 -15.170 3.822 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.089 -17.584 6.389 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.646 -17.029 4.807 1.00 0.00 H new ATOM 466 N CYS A 35 1.937 -11.754 5.326 1.00 0.00 N ATOM 467 CA CYS A 35 2.717 -10.835 6.119 1.00 0.00 C ATOM 468 C CYS A 35 1.895 -10.327 7.291 1.00 0.00 C ATOM 469 O CYS A 35 0.722 -9.984 7.136 1.00 0.00 O ATOM 470 CB CYS A 35 3.227 -9.679 5.266 1.00 0.00 C ATOM 471 SG CYS A 35 4.489 -10.161 4.040 1.00 0.00 S ATOM 0 H CYS A 35 1.211 -11.314 4.760 1.00 0.00 H new ATOM 0 HA CYS A 35 3.585 -11.365 6.511 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.384 -9.226 4.745 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.645 -8.915 5.921 1.00 0.00 H new ATOM 0 HG CYS A 35 4.553 -9.260 3.105 1.00 0.00 H new ATOM 476 N GLY A 36 2.519 -10.297 8.458 1.00 0.00 N ATOM 477 CA GLY A 36 1.839 -9.895 9.684 1.00 0.00 C ATOM 478 C GLY A 36 1.274 -8.497 9.620 1.00 0.00 C ATOM 479 O GLY A 36 0.170 -8.241 10.103 1.00 0.00 O ATOM 0 H GLY A 36 3.500 -10.547 8.584 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.031 -10.597 9.891 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.538 -9.959 10.518 1.00 0.00 H new ATOM 483 N THR A 37 2.018 -7.599 9.033 1.00 0.00 N ATOM 484 CA THR A 37 1.569 -6.241 8.914 1.00 0.00 C ATOM 485 C THR A 37 2.204 -5.559 7.716 1.00 0.00 C ATOM 486 O THR A 37 3.132 -6.091 7.093 1.00 0.00 O ATOM 487 CB THR A 37 1.864 -5.437 10.213 1.00 0.00 C ATOM 488 OG1 THR A 37 1.265 -4.133 10.146 1.00 0.00 O ATOM 489 CG2 THR A 37 3.363 -5.296 10.439 1.00 0.00 C ATOM 0 H THR A 37 2.937 -7.784 8.630 1.00 0.00 H new ATOM 0 HA THR A 37 0.490 -6.264 8.763 1.00 0.00 H new ATOM 0 HB THR A 37 1.433 -5.988 11.049 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.459 -3.641 10.971 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.541 -4.730 11.353 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.812 -6.285 10.531 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.811 -4.772 9.595 1.00 0.00 H new ATOM 497 N GLY A 38 1.697 -4.397 7.405 1.00 0.00 N ATOM 498 CA GLY A 38 2.184 -3.639 6.301 1.00 0.00 C ATOM 499 C GLY A 38 2.143 -2.176 6.597 1.00 0.00 C ATOM 500 O GLY A 38 1.256 -1.710 7.312 1.00 0.00 O ATOM 0 H GLY A 38 0.933 -3.954 7.916 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.207 -3.939 6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.584 -3.852 5.416 1.00 0.00 H new ATOM 504 N HIS A 39 3.097 -1.445 6.086 1.00 0.00 N ATOM 505 CA HIS A 39 3.132 -0.022 6.297 1.00 0.00 C ATOM 506 C HIS A 39 3.761 0.660 5.109 1.00 0.00 C ATOM 507 O HIS A 39 4.644 0.106 4.457 1.00 0.00 O ATOM 508 CB HIS A 39 3.871 0.341 7.613 1.00 0.00 C ATOM 509 CG HIS A 39 5.378 0.243 7.568 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.088 -0.850 8.028 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.307 1.136 7.148 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.382 -0.617 7.893 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.540 0.576 7.362 1.00 0.00 N ATOM 0 H HIS A 39 3.862 -1.812 5.520 1.00 0.00 H new ATOM 0 HA HIS A 39 2.107 0.335 6.400 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.600 1.359 7.891 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.506 -0.313 8.405 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.112 2.110 6.723 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.177 -1.293 8.172 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.435 1.014 7.145 1.00 0.00 H new ATOM 522 N CYS A 40 3.318 1.845 4.828 1.00 0.00 N ATOM 523 CA CYS A 40 3.833 2.577 3.712 1.00 0.00 C ATOM 524 C CYS A 40 5.087 3.295 4.110 1.00 0.00 C ATOM 525 O CYS A 40 5.110 4.026 5.098 1.00 0.00 O ATOM 526 CB CYS A 40 2.798 3.550 3.201 1.00 0.00 C ATOM 527 SG CYS A 40 1.250 2.751 2.714 1.00 0.00 S ATOM 0 H CYS A 40 2.595 2.330 5.360 1.00 0.00 H new ATOM 0 HA CYS A 40 4.071 1.881 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.590 4.289 3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.206 4.089 2.346 1.00 0.00 H new ATOM 532 N GLU A 41 6.131 3.076 3.363 1.00 0.00 N ATOM 533 CA GLU A 41 7.392 3.675 3.672 1.00 0.00 C ATOM 534 C GLU A 41 8.018 4.231 2.408 1.00 0.00 C ATOM 535 O GLU A 41 7.906 3.632 1.334 1.00 0.00 O ATOM 536 CB GLU A 41 8.294 2.624 4.318 1.00 0.00 C ATOM 537 CG GLU A 41 9.500 3.178 5.039 1.00 0.00 C ATOM 538 CD GLU A 41 10.217 2.114 5.830 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.847 1.889 7.005 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.142 1.488 5.281 1.00 0.00 O ATOM 0 H GLU A 41 6.131 2.484 2.532 1.00 0.00 H new ATOM 0 HA GLU A 41 7.257 4.500 4.371 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.702 2.043 5.025 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.635 1.935 3.546 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.186 3.617 4.315 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.187 3.979 5.708 1.00 0.00 H new ATOM 547 N ARG A 42 8.651 5.379 2.519 1.00 0.00 N ATOM 548 CA ARG A 42 9.288 5.981 1.378 1.00 0.00 C ATOM 549 C ARG A 42 10.724 5.556 1.313 1.00 0.00 C ATOM 550 O ARG A 42 11.480 5.719 2.273 1.00 0.00 O ATOM 551 CB ARG A 42 9.182 7.507 1.396 1.00 0.00 C ATOM 552 CG ARG A 42 8.159 8.057 0.416 1.00 0.00 C ATOM 553 CD ARG A 42 8.247 9.572 0.296 1.00 0.00 C ATOM 554 NE ARG A 42 9.567 10.018 -0.166 1.00 0.00 N ATOM 555 CZ ARG A 42 9.828 11.247 -0.643 1.00 0.00 C ATOM 556 NH1 ARG A 42 8.854 12.138 -0.774 1.00 0.00 N ATOM 557 NH2 ARG A 42 11.062 11.583 -0.983 1.00 0.00 N ATOM 0 H ARG A 42 8.736 5.909 3.386 1.00 0.00 H new ATOM 0 HA ARG A 42 8.766 5.635 0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.920 7.833 2.403 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.159 7.934 1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.315 7.605 -0.564 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.157 7.776 0.741 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.484 9.924 -0.398 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.031 10.024 1.264 1.00 0.00 H new ATOM 0 HE ARG A 42 10.337 9.351 -0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.899 11.892 -0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.060 13.069 -1.137 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.820 10.908 -0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.255 12.517 -1.345 1.00 0.00 H new ATOM 571 N ARG A 43 11.096 5.006 0.192 1.00 0.00 N ATOM 572 CA ARG A 43 12.443 4.522 -0.006 1.00 0.00 C ATOM 573 C ARG A 43 12.998 5.068 -1.298 1.00 0.00 C ATOM 574 O ARG A 43 12.448 4.823 -2.365 1.00 0.00 O ATOM 575 CB ARG A 43 12.481 2.990 0.021 1.00 0.00 C ATOM 576 CG ARG A 43 11.973 2.412 1.336 1.00 0.00 C ATOM 577 CD ARG A 43 12.307 0.942 1.490 1.00 0.00 C ATOM 578 NE ARG A 43 11.988 0.465 2.840 1.00 0.00 N ATOM 579 CZ ARG A 43 12.170 -0.780 3.282 1.00 0.00 C ATOM 580 NH1 ARG A 43 12.656 -1.722 2.478 1.00 0.00 N ATOM 581 NH2 ARG A 43 11.864 -1.078 4.535 1.00 0.00 N ATOM 0 H ARG A 43 10.480 4.878 -0.611 1.00 0.00 H new ATOM 0 HA ARG A 43 13.072 4.875 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.877 2.601 -0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.504 2.653 -0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 43 12.407 2.969 2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.893 2.544 1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.750 0.361 0.755 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.366 0.783 1.286 1.00 0.00 H new ATOM 0 HE ARG A 43 11.595 1.141 3.495 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.894 -1.495 1.512 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.791 -2.671 2.827 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.492 -0.358 5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.000 -2.028 4.881 1.00 0.00 H new ATOM 595 N GLY A 44 14.088 5.818 -1.192 1.00 0.00 N ATOM 596 CA GLY A 44 14.666 6.471 -2.353 1.00 0.00 C ATOM 597 C GLY A 44 13.661 7.361 -3.064 1.00 0.00 C ATOM 598 O GLY A 44 13.579 7.359 -4.292 1.00 0.00 O ATOM 0 H GLY A 44 14.585 5.987 -0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.524 7.068 -2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.036 5.716 -3.047 1.00 0.00 H new ATOM 602 N GLY A 45 12.888 8.116 -2.282 1.00 0.00 N ATOM 603 CA GLY A 45 11.858 8.985 -2.841 1.00 0.00 C ATOM 604 C GLY A 45 10.617 8.240 -3.297 1.00 0.00 C ATOM 605 O GLY A 45 9.596 8.848 -3.604 1.00 0.00 O ATOM 0 H GLY A 45 12.957 8.142 -1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.573 9.725 -2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.275 9.531 -3.687 1.00 0.00 H new ATOM 609 N ARG A 46 10.703 6.933 -3.336 1.00 0.00 N ATOM 610 CA ARG A 46 9.610 6.112 -3.808 1.00 0.00 C ATOM 611 C ARG A 46 8.696 5.677 -2.669 1.00 0.00 C ATOM 612 O ARG A 46 9.115 4.932 -1.776 1.00 0.00 O ATOM 613 CB ARG A 46 10.159 4.888 -4.520 1.00 0.00 C ATOM 614 CG ARG A 46 11.109 5.205 -5.672 1.00 0.00 C ATOM 615 CD ARG A 46 10.396 5.878 -6.841 1.00 0.00 C ATOM 616 NE ARG A 46 9.991 7.251 -6.536 1.00 0.00 N ATOM 617 CZ ARG A 46 8.969 7.883 -7.107 1.00 0.00 C ATOM 618 NH1 ARG A 46 8.263 7.288 -8.067 1.00 0.00 N ATOM 619 NH2 ARG A 46 8.668 9.119 -6.727 1.00 0.00 N ATOM 0 H ARG A 46 11.527 6.408 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 46 9.018 6.711 -4.500 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.681 4.264 -3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.325 4.301 -4.904 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.907 5.855 -5.313 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.578 4.284 -6.017 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.054 5.881 -7.710 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.516 5.294 -7.110 1.00 0.00 H new ATOM 0 HE ARG A 46 10.531 7.760 -5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.505 6.344 -8.367 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.480 7.777 -8.502 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.219 9.578 -6.002 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.886 9.610 -7.160 1.00 0.00 H new ATOM 633 N PRO A 47 7.437 6.143 -2.666 1.00 0.00 N ATOM 634 CA PRO A 47 6.453 5.718 -1.685 1.00 0.00 C ATOM 635 C PRO A 47 6.031 4.285 -1.965 1.00 0.00 C ATOM 636 O PRO A 47 5.292 4.018 -2.913 1.00 0.00 O ATOM 637 CB PRO A 47 5.276 6.676 -1.896 1.00 0.00 C ATOM 638 CG PRO A 47 5.775 7.736 -2.822 1.00 0.00 C ATOM 639 CD PRO A 47 6.882 7.115 -3.608 1.00 0.00 C ATOM 0 HA PRO A 47 6.831 5.744 -0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.419 6.155 -2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.948 7.106 -0.950 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.979 8.085 -3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 47 6.131 8.603 -2.265 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.515 6.636 -4.516 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.624 7.852 -3.914 1.00 0.00 H new ATOM 647 N THR A 48 6.502 3.376 -1.150 1.00 0.00 N ATOM 648 CA THR A 48 6.302 1.968 -1.390 1.00 0.00 C ATOM 649 C THR A 48 5.587 1.300 -0.210 1.00 0.00 C ATOM 650 O THR A 48 5.631 1.799 0.919 1.00 0.00 O ATOM 651 CB THR A 48 7.684 1.300 -1.602 1.00 0.00 C ATOM 652 OG1 THR A 48 8.466 2.097 -2.506 1.00 0.00 O ATOM 653 CG2 THR A 48 7.552 -0.105 -2.163 1.00 0.00 C ATOM 0 H THR A 48 7.033 3.588 -0.305 1.00 0.00 H new ATOM 0 HA THR A 48 5.677 1.847 -2.275 1.00 0.00 H new ATOM 0 HB THR A 48 8.174 1.232 -0.631 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.725 2.933 -2.065 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.543 -0.538 -2.297 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.978 -0.721 -1.471 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.040 -0.066 -3.125 1.00 0.00 H new ATOM 661 N CYS A 49 4.911 0.199 -0.482 1.00 0.00 N ATOM 662 CA CYS A 49 4.260 -0.576 0.554 1.00 0.00 C ATOM 663 C CYS A 49 5.212 -1.649 1.038 1.00 0.00 C ATOM 664 O CYS A 49 5.528 -2.585 0.303 1.00 0.00 O ATOM 665 CB CYS A 49 2.974 -1.221 0.008 1.00 0.00 C ATOM 666 SG CYS A 49 2.229 -2.487 1.094 1.00 0.00 S ATOM 0 H CYS A 49 4.799 -0.180 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 49 3.992 0.079 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.238 -0.437 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.194 -1.676 -0.958 1.00 0.00 H new ATOM 671 N VAL A 50 5.704 -1.500 2.253 1.00 0.00 N ATOM 672 CA VAL A 50 6.636 -2.461 2.790 1.00 0.00 C ATOM 673 C VAL A 50 5.992 -3.283 3.903 1.00 0.00 C ATOM 674 O VAL A 50 5.403 -2.739 4.852 1.00 0.00 O ATOM 675 CB VAL A 50 7.958 -1.801 3.276 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.633 -1.050 2.136 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.711 -0.873 4.440 1.00 0.00 C ATOM 0 H VAL A 50 5.474 -0.728 2.879 1.00 0.00 H new ATOM 0 HA VAL A 50 6.902 -3.133 1.974 1.00 0.00 H new ATOM 0 HB VAL A 50 8.622 -2.597 3.613 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.556 -0.595 2.496 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.862 -1.745 1.328 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.965 -0.272 1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.654 -0.427 4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.021 -0.085 4.137 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.279 -1.435 5.268 1.00 0.00 H new ATOM 687 N CYS A 51 6.083 -4.581 3.776 1.00 0.00 N ATOM 688 CA CYS A 51 5.475 -5.475 4.734 1.00 0.00 C ATOM 689 C CYS A 51 6.453 -5.878 5.816 1.00 0.00 C ATOM 690 O CYS A 51 7.662 -5.970 5.586 1.00 0.00 O ATOM 691 CB CYS A 51 4.931 -6.711 4.038 1.00 0.00 C ATOM 692 SG CYS A 51 3.837 -6.344 2.629 1.00 0.00 S ATOM 0 H CYS A 51 6.575 -5.048 3.014 1.00 0.00 H new ATOM 0 HA CYS A 51 4.651 -4.939 5.206 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.767 -7.316 3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.383 -7.313 4.763 1.00 0.00 H new ATOM 697 N SER A 52 5.929 -6.111 6.994 1.00 0.00 N ATOM 698 CA SER A 52 6.728 -6.518 8.117 1.00 0.00 C ATOM 699 C SER A 52 6.151 -7.793 8.717 1.00 0.00 C ATOM 700 O SER A 52 4.942 -8.045 8.610 1.00 0.00 O ATOM 701 CB SER A 52 6.767 -5.398 9.159 1.00 0.00 C ATOM 702 OG SER A 52 7.125 -4.157 8.559 1.00 0.00 O ATOM 0 H SER A 52 4.934 -6.023 7.199 1.00 0.00 H new ATOM 0 HA SER A 52 7.748 -6.717 7.788 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.792 -5.307 9.638 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.484 -5.648 9.941 1.00 0.00 H new ATOM 0 HG SER A 52 7.142 -3.456 9.243 1.00 0.00 H new