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 8 SER OG : rot -162:sc= 0.0957 USER MOD Set 1.2: A 29 SER OG : rot 97:sc= 1.3 USER MOD Single : A 7 THR OG1 : rot 150:sc= 1.19 USER MOD Single : A 12 MET CE :methyl 134:sc= -1.98 (180deg=-3.03!) USER MOD Single : A 13 ASN : amide:sc= -0.58 K(o=-0.58,f=-0.048) USER MOD Single : A 20 LYS NZ :NH3+ -114:sc= 0.566 (180deg=-0.0794) USER MOD Single : A 23 GLN : amide:sc= -0.0038 K(o=-0.0038,f=-1.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.343 X(o=0.34,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.151 K(o=-0.15,f=-0.98) USER MOD Single : A 35 CYS SG : rot 170:sc= -1.31 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0912 USER MOD Single : A 39 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.14) USER MOD Single : A 48 THR OG1 : rot 68:sc= 0.00877 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.014 2.143 -6.604 1.00 0.00 N ATOM 83 CA THR A 7 2.130 1.395 -5.389 1.00 0.00 C ATOM 84 C THR A 7 0.838 1.485 -4.599 1.00 0.00 C ATOM 85 O THR A 7 0.030 2.398 -4.816 1.00 0.00 O ATOM 86 CB THR A 7 3.281 1.927 -4.532 1.00 0.00 C ATOM 87 OG1 THR A 7 3.242 3.359 -4.519 1.00 0.00 O ATOM 88 CG2 THR A 7 4.617 1.453 -5.070 1.00 0.00 C ATOM 0 HA THR A 7 2.332 0.356 -5.648 1.00 0.00 H new ATOM 0 HB THR A 7 3.167 1.547 -3.517 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.605 3.688 -3.670 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.420 1.843 -4.445 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.647 0.363 -5.061 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.746 1.811 -6.092 1.00 0.00 H new ATOM 96 N SER A 8 0.639 0.560 -3.686 1.00 0.00 N ATOM 97 CA SER A 8 -0.526 0.577 -2.830 1.00 0.00 C ATOM 98 C SER A 8 -0.450 1.770 -1.873 1.00 0.00 C ATOM 99 O SER A 8 -1.458 2.223 -1.343 1.00 0.00 O ATOM 100 CB SER A 8 -0.610 -0.731 -2.036 1.00 0.00 C ATOM 101 OG SER A 8 -0.519 -1.860 -2.897 1.00 0.00 O ATOM 0 H SER A 8 1.275 -0.219 -3.517 1.00 0.00 H new ATOM 0 HA SER A 8 -1.420 0.673 -3.446 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.193 -0.765 -1.300 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.549 -0.765 -1.484 1.00 0.00 H new ATOM 0 HG SER A 8 -0.855 -2.654 -2.432 1.00 0.00 H new ATOM 107 N CYS A 9 0.760 2.282 -1.675 1.00 0.00 N ATOM 108 CA CYS A 9 0.979 3.387 -0.762 1.00 0.00 C ATOM 109 C CYS A 9 1.197 4.716 -1.466 1.00 0.00 C ATOM 110 O CYS A 9 1.571 5.692 -0.831 1.00 0.00 O ATOM 111 CB CYS A 9 2.147 3.085 0.152 1.00 0.00 C ATOM 112 SG CYS A 9 1.781 1.823 1.392 1.00 0.00 S ATOM 0 H CYS A 9 1.604 1.945 -2.138 1.00 0.00 H new ATOM 0 HA CYS A 9 0.065 3.491 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.994 2.757 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.450 4.002 0.657 1.00 0.00 H new ATOM 117 N ALA A 10 0.959 4.764 -2.765 1.00 0.00 N ATOM 118 CA ALA A 10 1.121 6.014 -3.515 1.00 0.00 C ATOM 119 C ALA A 10 0.195 7.104 -2.964 1.00 0.00 C ATOM 120 O ALA A 10 0.544 8.284 -2.931 1.00 0.00 O ATOM 121 CB ALA A 10 0.859 5.782 -4.992 1.00 0.00 C ATOM 0 H ALA A 10 0.656 3.966 -3.324 1.00 0.00 H new ATOM 0 HA ALA A 10 2.150 6.355 -3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.983 6.719 -5.535 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.564 5.044 -5.375 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.159 5.416 -5.128 1.00 0.00 H new ATOM 127 N ARG A 11 -0.965 6.686 -2.479 1.00 0.00 N ATOM 128 CA ARG A 11 -1.938 7.606 -1.915 1.00 0.00 C ATOM 129 C ARG A 11 -1.411 8.312 -0.661 1.00 0.00 C ATOM 130 O ARG A 11 -2.031 9.245 -0.180 1.00 0.00 O ATOM 131 CB ARG A 11 -3.301 6.929 -1.643 1.00 0.00 C ATOM 132 CG ARG A 11 -3.226 5.500 -1.130 1.00 0.00 C ATOM 133 CD ARG A 11 -3.325 4.488 -2.266 1.00 0.00 C ATOM 134 NE ARG A 11 -4.607 4.564 -2.967 1.00 0.00 N ATOM 135 CZ ARG A 11 -4.902 3.894 -4.086 1.00 0.00 C ATOM 136 NH1 ARG A 11 -3.994 3.105 -4.661 1.00 0.00 N ATOM 137 NH2 ARG A 11 -6.101 4.021 -4.635 1.00 0.00 N ATOM 0 H ARG A 11 -1.255 5.708 -2.466 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.103 8.371 -2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.848 7.530 -0.917 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.882 6.936 -2.565 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.288 5.355 -0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.032 5.327 -0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.515 4.660 -2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.191 3.483 -1.867 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.327 5.171 -2.574 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.067 3.009 -4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.227 2.597 -5.514 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.797 4.629 -4.204 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.328 3.511 -5.489 1.00 0.00 H new ATOM 151 N MET A 12 -0.259 7.862 -0.129 1.00 0.00 N ATOM 152 CA MET A 12 0.340 8.502 1.052 1.00 0.00 C ATOM 153 C MET A 12 0.571 10.003 0.819 1.00 0.00 C ATOM 154 O MET A 12 0.732 10.761 1.771 1.00 0.00 O ATOM 155 CB MET A 12 1.678 7.849 1.446 1.00 0.00 C ATOM 156 CG MET A 12 2.828 8.189 0.506 1.00 0.00 C ATOM 157 SD MET A 12 4.456 7.953 1.264 1.00 0.00 S ATOM 158 CE MET A 12 4.435 6.199 1.592 1.00 0.00 C ATOM 0 H MET A 12 0.268 7.068 -0.494 1.00 0.00 H new ATOM 0 HA MET A 12 -0.372 8.365 1.866 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.941 8.163 2.456 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.550 6.767 1.472 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.756 7.568 -0.387 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.731 9.225 0.182 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.378 5.757 1.271 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.301 6.030 2.660 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.613 5.736 1.046 1.00 0.00 H new ATOM 168 N ASN A 13 0.581 10.434 -0.449 1.00 0.00 N ATOM 169 CA ASN A 13 0.803 11.843 -0.751 1.00 0.00 C ATOM 170 C ASN A 13 -0.454 12.462 -1.358 1.00 0.00 C ATOM 171 O ASN A 13 -0.393 13.458 -2.074 1.00 0.00 O ATOM 172 CB ASN A 13 2.030 12.054 -1.670 1.00 0.00 C ATOM 173 CG ASN A 13 1.909 11.397 -3.038 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.370 11.982 -3.978 1.00 0.00 O ATOM 175 ND2 ASN A 13 2.448 10.202 -3.168 1.00 0.00 N ATOM 0 H ASN A 13 0.440 9.837 -1.264 1.00 0.00 H new ATOM 0 HA ASN A 13 1.022 12.351 0.188 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.187 13.124 -1.806 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.916 11.663 -1.169 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.428 9.729 -4.071 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.886 9.750 -2.365 1.00 0.00 H new ATOM 182 N ASP A 14 -1.601 11.873 -1.032 1.00 0.00 N ATOM 183 CA ASP A 14 -2.901 12.353 -1.516 1.00 0.00 C ATOM 184 C ASP A 14 -3.578 13.152 -0.408 1.00 0.00 C ATOM 185 O ASP A 14 -4.797 13.324 -0.387 1.00 0.00 O ATOM 186 CB ASP A 14 -3.790 11.156 -1.916 1.00 0.00 C ATOM 187 CG ASP A 14 -5.022 11.559 -2.717 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.864 12.006 -3.871 1.00 0.00 O ATOM 189 OD2 ASP A 14 -6.153 11.415 -2.200 1.00 0.00 O ATOM 0 H ASP A 14 -1.661 11.053 -0.428 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.754 12.987 -2.390 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.198 10.453 -2.503 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.107 10.631 -1.015 1.00 0.00 H new ATOM 194 N GLY A 15 -2.771 13.665 0.498 1.00 0.00 N ATOM 195 CA GLY A 15 -3.291 14.362 1.641 1.00 0.00 C ATOM 196 C GLY A 15 -3.262 13.477 2.862 1.00 0.00 C ATOM 197 O GLY A 15 -2.944 12.287 2.754 1.00 0.00 O ATOM 0 H GLY A 15 -1.753 13.609 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.703 15.262 1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.313 14.684 1.443 1.00 0.00 H new ATOM 201 N ALA A 16 -3.553 14.047 4.021 1.00 0.00 N ATOM 202 CA ALA A 16 -3.589 13.296 5.275 1.00 0.00 C ATOM 203 C ALA A 16 -4.470 12.048 5.179 1.00 0.00 C ATOM 204 O ALA A 16 -4.131 10.997 5.724 1.00 0.00 O ATOM 205 CB ALA A 16 -4.058 14.195 6.409 1.00 0.00 C ATOM 0 H ALA A 16 -3.771 15.038 4.123 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.575 12.955 5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.081 13.626 7.338 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.372 15.035 6.515 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.058 14.569 6.187 1.00 0.00 H new ATOM 211 N LEU A 17 -5.583 12.161 4.473 1.00 0.00 N ATOM 212 CA LEU A 17 -6.504 11.045 4.319 1.00 0.00 C ATOM 213 C LEU A 17 -5.840 9.939 3.497 1.00 0.00 C ATOM 214 O LEU A 17 -6.023 8.746 3.769 1.00 0.00 O ATOM 215 CB LEU A 17 -7.799 11.521 3.643 1.00 0.00 C ATOM 216 CG LEU A 17 -9.092 10.771 4.018 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.069 9.334 3.527 1.00 0.00 C ATOM 218 CD2 LEU A 17 -9.317 10.818 5.520 1.00 0.00 C ATOM 0 H LEU A 17 -5.872 13.015 3.996 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.757 10.646 5.301 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.937 12.576 3.878 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.665 11.450 2.564 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.922 11.275 3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -9.997 8.838 3.810 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.968 9.322 2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.226 8.810 3.976 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.234 10.284 5.767 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.475 10.349 6.029 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.403 11.856 5.843 1.00 0.00 H new ATOM 230 N GLY A 18 -5.035 10.350 2.520 1.00 0.00 N ATOM 231 CA GLY A 18 -4.335 9.411 1.669 1.00 0.00 C ATOM 232 C GLY A 18 -3.450 8.479 2.462 1.00 0.00 C ATOM 233 O GLY A 18 -3.343 7.299 2.139 1.00 0.00 O ATOM 0 H GLY A 18 -4.856 11.331 2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.059 8.827 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.730 9.958 0.946 1.00 0.00 H new ATOM 237 N ALA A 19 -2.815 9.013 3.502 1.00 0.00 N ATOM 238 CA ALA A 19 -1.944 8.229 4.374 1.00 0.00 C ATOM 239 C ALA A 19 -2.689 7.044 4.985 1.00 0.00 C ATOM 240 O ALA A 19 -2.143 5.940 5.089 1.00 0.00 O ATOM 241 CB ALA A 19 -1.358 9.107 5.467 1.00 0.00 C ATOM 0 H ALA A 19 -2.889 9.996 3.763 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.130 7.834 3.765 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.712 8.507 6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.777 9.911 5.015 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.165 9.533 6.063 1.00 0.00 H new ATOM 247 N LYS A 20 -3.941 7.273 5.375 1.00 0.00 N ATOM 248 CA LYS A 20 -4.758 6.219 5.966 1.00 0.00 C ATOM 249 C LYS A 20 -5.156 5.193 4.924 1.00 0.00 C ATOM 250 O LYS A 20 -5.146 3.990 5.194 1.00 0.00 O ATOM 251 CB LYS A 20 -6.006 6.793 6.651 1.00 0.00 C ATOM 252 CG LYS A 20 -5.867 6.956 8.164 1.00 0.00 C ATOM 253 CD LYS A 20 -4.765 7.939 8.541 1.00 0.00 C ATOM 254 CE LYS A 20 -5.114 9.356 8.125 1.00 0.00 C ATOM 255 NZ LYS A 20 -4.059 10.326 8.510 1.00 0.00 N ATOM 0 H LYS A 20 -4.409 8.175 5.292 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.152 5.726 6.726 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.235 7.764 6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.854 6.141 6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.815 7.299 8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.655 5.986 8.614 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.600 7.906 9.618 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.831 7.639 8.066 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.261 9.391 7.046 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.058 9.646 8.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.433 10.980 9.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.243 9.814 8.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.761 10.865 7.672 1.00 0.00 H new ATOM 269 N VAL A 21 -5.512 5.662 3.734 1.00 0.00 N ATOM 270 CA VAL A 21 -5.859 4.763 2.641 1.00 0.00 C ATOM 271 C VAL A 21 -4.649 3.917 2.274 1.00 0.00 C ATOM 272 O VAL A 21 -4.746 2.703 2.094 1.00 0.00 O ATOM 273 CB VAL A 21 -6.322 5.541 1.383 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.789 4.581 0.299 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.420 6.532 1.730 1.00 0.00 C ATOM 0 H VAL A 21 -5.568 6.654 3.502 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.681 4.133 2.980 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.469 6.102 1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.110 5.148 -0.575 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.969 3.919 0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.623 3.988 0.673 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.727 7.065 0.830 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.275 5.998 2.145 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.047 7.246 2.465 1.00 0.00 H new ATOM 285 N ALA A 22 -3.511 4.583 2.177 1.00 0.00 N ATOM 286 CA ALA A 22 -2.252 3.946 1.850 1.00 0.00 C ATOM 287 C ALA A 22 -1.915 2.836 2.829 1.00 0.00 C ATOM 288 O ALA A 22 -1.654 1.708 2.420 1.00 0.00 O ATOM 289 CB ALA A 22 -1.136 4.981 1.829 1.00 0.00 C ATOM 0 H ALA A 22 -3.437 5.590 2.325 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.351 3.498 0.861 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.193 4.494 1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.359 5.741 1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.056 5.450 2.810 1.00 0.00 H new ATOM 295 N GLN A 23 -1.940 3.155 4.118 1.00 0.00 N ATOM 296 CA GLN A 23 -1.578 2.184 5.138 1.00 0.00 C ATOM 297 C GLN A 23 -2.538 1.003 5.122 1.00 0.00 C ATOM 298 O GLN A 23 -2.120 -0.137 5.250 1.00 0.00 O ATOM 299 CB GLN A 23 -1.494 2.823 6.531 1.00 0.00 C ATOM 300 CG GLN A 23 -2.823 3.053 7.215 1.00 0.00 C ATOM 301 CD GLN A 23 -2.669 3.726 8.564 1.00 0.00 C ATOM 302 OE1 GLN A 23 -2.681 4.956 8.666 1.00 0.00 O ATOM 303 NE2 GLN A 23 -2.507 2.935 9.604 1.00 0.00 N ATOM 0 H GLN A 23 -2.205 4.072 4.478 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.581 1.812 4.902 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.881 2.187 7.169 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.978 3.779 6.444 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.456 3.668 6.575 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.332 2.098 7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.503 1.923 9.479 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.386 3.335 10.535 1.00 0.00 H new ATOM 312 N ALA A 24 -3.824 1.283 4.917 1.00 0.00 N ATOM 313 CA ALA A 24 -4.840 0.238 4.876 1.00 0.00 C ATOM 314 C ALA A 24 -4.599 -0.683 3.693 1.00 0.00 C ATOM 315 O ALA A 24 -4.596 -1.910 3.834 1.00 0.00 O ATOM 316 CB ALA A 24 -6.230 0.852 4.792 1.00 0.00 C ATOM 0 H ALA A 24 -4.185 2.227 4.777 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.774 -0.347 5.794 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.977 0.059 4.762 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.403 1.481 5.665 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.307 1.457 3.888 1.00 0.00 H new ATOM 322 N ALA A 25 -4.382 -0.077 2.528 1.00 0.00 N ATOM 323 CA ALA A 25 -4.105 -0.819 1.310 1.00 0.00 C ATOM 324 C ALA A 25 -2.807 -1.595 1.446 1.00 0.00 C ATOM 325 O ALA A 25 -2.654 -2.677 0.886 1.00 0.00 O ATOM 326 CB ALA A 25 -4.036 0.122 0.117 1.00 0.00 C ATOM 0 H ALA A 25 -4.394 0.936 2.406 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.917 -1.527 1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.828 -0.451 -0.787 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.989 0.640 0.007 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.242 0.852 0.275 1.00 0.00 H new ATOM 332 N CYS A 26 -1.871 -1.029 2.185 1.00 0.00 N ATOM 333 CA CYS A 26 -0.592 -1.664 2.418 1.00 0.00 C ATOM 334 C CYS A 26 -0.767 -2.905 3.279 1.00 0.00 C ATOM 335 O CYS A 26 -0.287 -3.983 2.936 1.00 0.00 O ATOM 336 CB CYS A 26 0.375 -0.691 3.093 1.00 0.00 C ATOM 337 SG CYS A 26 2.070 -1.326 3.256 1.00 0.00 S ATOM 0 H CYS A 26 -1.977 -0.121 2.637 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.175 -1.959 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.399 0.237 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.006 -0.445 4.084 1.00 0.00 H new ATOM 342 N ILE A 27 -1.503 -2.754 4.375 1.00 0.00 N ATOM 343 CA ILE A 27 -1.742 -3.851 5.296 1.00 0.00 C ATOM 344 C ILE A 27 -2.379 -5.031 4.571 1.00 0.00 C ATOM 345 O ILE A 27 -1.903 -6.159 4.684 1.00 0.00 O ATOM 346 CB ILE A 27 -2.647 -3.407 6.472 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.957 -2.291 7.263 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.974 -4.592 7.385 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.872 -1.535 8.198 1.00 0.00 C ATOM 0 H ILE A 27 -1.945 -1.875 4.645 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.778 -4.160 5.700 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.586 -3.027 6.068 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.141 -2.723 7.842 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.511 -1.586 6.561 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.611 -4.256 8.204 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.494 -5.360 6.812 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.050 -5.005 7.790 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.304 -0.764 8.718 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.674 -1.070 7.625 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.299 -2.225 8.926 1.00 0.00 H new ATOM 361 N SER A 28 -3.428 -4.765 3.797 1.00 0.00 N ATOM 362 CA SER A 28 -4.099 -5.819 3.053 1.00 0.00 C ATOM 363 C SER A 28 -3.134 -6.489 2.068 1.00 0.00 C ATOM 364 O SER A 28 -3.060 -7.718 2.007 1.00 0.00 O ATOM 365 CB SER A 28 -5.329 -5.266 2.326 1.00 0.00 C ATOM 366 OG SER A 28 -5.001 -4.118 1.570 1.00 0.00 O ATOM 0 H SER A 28 -3.827 -3.835 3.671 1.00 0.00 H new ATOM 0 HA SER A 28 -4.436 -6.577 3.760 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.742 -6.032 1.669 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.103 -5.018 3.052 1.00 0.00 H new ATOM 0 HG SER A 28 -5.803 -3.786 1.115 1.00 0.00 H new ATOM 372 N SER A 29 -2.378 -5.673 1.327 1.00 0.00 N ATOM 373 CA SER A 29 -1.407 -6.179 0.357 1.00 0.00 C ATOM 374 C SER A 29 -0.374 -7.071 1.041 1.00 0.00 C ATOM 375 O SER A 29 0.075 -8.074 0.476 1.00 0.00 O ATOM 376 CB SER A 29 -0.705 -5.015 -0.356 1.00 0.00 C ATOM 377 OG SER A 29 -1.648 -4.156 -0.987 1.00 0.00 O ATOM 0 H SER A 29 -2.422 -4.655 1.382 1.00 0.00 H new ATOM 0 HA SER A 29 -1.944 -6.773 -0.382 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.115 -4.447 0.363 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.010 -5.406 -1.099 1.00 0.00 H new ATOM 0 HG SER A 29 -1.834 -3.390 -0.405 1.00 0.00 H new ATOM 383 N CYS A 30 0.000 -6.697 2.252 1.00 0.00 N ATOM 384 CA CYS A 30 0.947 -7.452 3.016 1.00 0.00 C ATOM 385 C CYS A 30 0.356 -8.777 3.443 1.00 0.00 C ATOM 386 O CYS A 30 0.956 -9.831 3.259 1.00 0.00 O ATOM 387 CB CYS A 30 1.405 -6.638 4.207 1.00 0.00 C ATOM 388 SG CYS A 30 2.389 -5.198 3.727 1.00 0.00 S ATOM 0 H CYS A 30 -0.350 -5.862 2.722 1.00 0.00 H new ATOM 0 HA CYS A 30 1.816 -7.671 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.534 -6.306 4.773 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.994 -7.271 4.871 1.00 0.00 H new ATOM 393 N LYS A 31 -0.830 -8.721 3.987 1.00 0.00 N ATOM 394 CA LYS A 31 -1.516 -9.906 4.451 1.00 0.00 C ATOM 395 C LYS A 31 -1.774 -10.888 3.302 1.00 0.00 C ATOM 396 O LYS A 31 -1.708 -12.102 3.493 1.00 0.00 O ATOM 397 CB LYS A 31 -2.797 -9.496 5.156 1.00 0.00 C ATOM 398 CG LYS A 31 -2.527 -8.573 6.344 1.00 0.00 C ATOM 399 CD LYS A 31 -3.764 -7.815 6.774 1.00 0.00 C ATOM 400 CE LYS A 31 -4.889 -8.747 7.139 1.00 0.00 C ATOM 401 NZ LYS A 31 -5.991 -8.050 7.839 1.00 0.00 N ATOM 0 H LYS A 31 -1.351 -7.855 4.123 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.884 -10.435 5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.455 -8.992 4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.322 -10.387 5.501 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.155 -9.162 7.182 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.742 -7.864 6.080 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.524 -7.182 7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.085 -7.155 5.968 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.276 -9.218 6.235 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.505 -9.545 7.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.742 -8.732 8.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.630 -7.622 8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.377 -7.305 7.224 1.00 0.00 H new ATOM 415 N PHE A 32 -2.068 -10.362 2.110 1.00 0.00 N ATOM 416 CA PHE A 32 -2.232 -11.192 0.917 1.00 0.00 C ATOM 417 C PHE A 32 -0.967 -12.003 0.606 1.00 0.00 C ATOM 418 O PHE A 32 -1.047 -13.162 0.199 1.00 0.00 O ATOM 419 CB PHE A 32 -2.586 -10.322 -0.294 1.00 0.00 C ATOM 420 CG PHE A 32 -4.015 -9.841 -0.337 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.065 -10.699 -0.050 1.00 0.00 C ATOM 422 CD2 PHE A 32 -4.305 -8.527 -0.671 1.00 0.00 C ATOM 423 CE1 PHE A 32 -6.372 -10.255 -0.095 1.00 0.00 C ATOM 424 CE2 PHE A 32 -5.610 -8.079 -0.718 1.00 0.00 C ATOM 425 CZ PHE A 32 -6.644 -8.943 -0.429 1.00 0.00 C ATOM 0 H PHE A 32 -2.197 -9.363 1.947 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.044 -11.890 1.121 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.926 -9.455 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.382 -10.889 -1.202 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.859 -11.726 0.212 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.499 -7.845 -0.897 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.181 -10.934 0.131 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.820 -7.053 -0.981 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.666 -8.594 -0.464 1.00 0.00 H new ATOM 435 N GLN A 33 0.195 -11.398 0.819 1.00 0.00 N ATOM 436 CA GLN A 33 1.467 -12.049 0.510 1.00 0.00 C ATOM 437 C GLN A 33 2.037 -12.762 1.733 1.00 0.00 C ATOM 438 O GLN A 33 3.229 -13.083 1.779 1.00 0.00 O ATOM 439 CB GLN A 33 2.473 -11.026 -0.038 1.00 0.00 C ATOM 440 CG GLN A 33 2.789 -9.896 0.921 1.00 0.00 C ATOM 441 CD GLN A 33 3.650 -8.816 0.304 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.880 -8.877 0.349 1.00 0.00 O ATOM 443 NE2 GLN A 33 3.011 -7.815 -0.265 1.00 0.00 N ATOM 0 H GLN A 33 0.285 -10.458 1.204 1.00 0.00 H new ATOM 0 HA GLN A 33 1.282 -12.802 -0.256 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.399 -11.543 -0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.079 -10.604 -0.963 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.856 -9.453 1.271 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.297 -10.302 1.796 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.991 -7.804 -0.280 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.536 -7.051 -0.691 1.00 0.00 H new ATOM 452 N ASN A 34 1.172 -13.000 2.719 1.00 0.00 N ATOM 453 CA ASN A 34 1.533 -13.717 3.948 1.00 0.00 C ATOM 454 C ASN A 34 2.481 -12.887 4.808 1.00 0.00 C ATOM 455 O ASN A 34 3.546 -13.354 5.237 1.00 0.00 O ATOM 456 CB ASN A 34 2.143 -15.096 3.638 1.00 0.00 C ATOM 457 CG ASN A 34 2.265 -15.976 4.875 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.458 -15.888 5.797 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.276 -16.827 4.901 1.00 0.00 N ATOM 0 H ASN A 34 0.197 -12.701 2.690 1.00 0.00 H new ATOM 0 HA ASN A 34 0.615 -13.880 4.513 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.526 -15.603 2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.129 -14.961 3.194 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.406 -17.440 5.706 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.926 -16.871 4.116 1.00 0.00 H new ATOM 466 N CYS A 35 2.107 -11.649 5.021 1.00 0.00 N ATOM 467 CA CYS A 35 2.844 -10.765 5.886 1.00 0.00 C ATOM 468 C CYS A 35 1.922 -10.243 6.968 1.00 0.00 C ATOM 469 O CYS A 35 0.819 -9.776 6.686 1.00 0.00 O ATOM 470 CB CYS A 35 3.486 -9.627 5.093 1.00 0.00 C ATOM 471 SG CYS A 35 4.789 -10.170 3.920 1.00 0.00 S ATOM 0 H CYS A 35 1.281 -11.227 4.598 1.00 0.00 H new ATOM 0 HA CYS A 35 3.658 -11.317 6.356 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.709 -9.102 4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.918 -8.910 5.792 1.00 0.00 H new ATOM 0 HG CYS A 35 5.120 -9.177 3.149 1.00 0.00 H new ATOM 476 N GLY A 36 2.383 -10.335 8.197 1.00 0.00 N ATOM 477 CA GLY A 36 1.572 -9.994 9.351 1.00 0.00 C ATOM 478 C GLY A 36 1.136 -8.552 9.399 1.00 0.00 C ATOM 479 O GLY A 36 0.079 -8.235 9.960 1.00 0.00 O ATOM 0 H GLY A 36 3.327 -10.647 8.426 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.686 -10.629 9.359 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.135 -10.221 10.256 1.00 0.00 H new ATOM 483 N THR A 37 1.928 -7.669 8.838 1.00 0.00 N ATOM 484 CA THR A 37 1.577 -6.283 8.848 1.00 0.00 C ATOM 485 C THR A 37 2.240 -5.535 7.703 1.00 0.00 C ATOM 486 O THR A 37 3.158 -6.046 7.049 1.00 0.00 O ATOM 487 CB THR A 37 1.940 -5.627 10.206 1.00 0.00 C ATOM 488 OG1 THR A 37 1.365 -4.320 10.298 1.00 0.00 O ATOM 489 CG2 THR A 37 3.448 -5.537 10.389 1.00 0.00 C ATOM 0 H THR A 37 2.810 -7.890 8.375 1.00 0.00 H new ATOM 0 HA THR A 37 0.497 -6.219 8.712 1.00 0.00 H new ATOM 0 HB THR A 37 1.533 -6.257 10.997 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.601 -3.919 11.160 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.671 -5.073 11.350 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.878 -6.538 10.361 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.877 -4.935 9.587 1.00 0.00 H new ATOM 497 N GLY A 38 1.766 -4.335 7.476 1.00 0.00 N ATOM 498 CA GLY A 38 2.282 -3.513 6.427 1.00 0.00 C ATOM 499 C GLY A 38 2.240 -2.055 6.787 1.00 0.00 C ATOM 500 O GLY A 38 1.366 -1.624 7.541 1.00 0.00 O ATOM 0 H GLY A 38 1.013 -3.908 8.016 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.310 -3.804 6.210 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.704 -3.679 5.518 1.00 0.00 H new ATOM 504 N HIS A 39 3.187 -1.297 6.275 1.00 0.00 N ATOM 505 CA HIS A 39 3.212 0.131 6.496 1.00 0.00 C ATOM 506 C HIS A 39 3.845 0.812 5.311 1.00 0.00 C ATOM 507 O HIS A 39 4.716 0.246 4.644 1.00 0.00 O ATOM 508 CB HIS A 39 3.931 0.510 7.810 1.00 0.00 C ATOM 509 CG HIS A 39 5.434 0.417 7.781 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.127 -0.672 8.251 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.374 1.312 7.377 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.420 -0.451 8.145 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.601 0.745 7.619 1.00 0.00 N ATOM 0 H HIS A 39 3.952 -1.650 5.700 1.00 0.00 H new ATOM 0 HA HIS A 39 2.183 0.475 6.602 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.653 1.531 8.074 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.560 -0.137 8.605 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.190 2.285 6.947 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.202 -1.135 8.440 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.504 1.178 7.424 1.00 0.00 H new ATOM 522 N CYS A 40 3.429 2.007 5.051 1.00 0.00 N ATOM 523 CA CYS A 40 3.931 2.732 3.922 1.00 0.00 C ATOM 524 C CYS A 40 5.217 3.434 4.263 1.00 0.00 C ATOM 525 O CYS A 40 5.290 4.188 5.230 1.00 0.00 O ATOM 526 CB CYS A 40 2.893 3.711 3.435 1.00 0.00 C ATOM 527 SG CYS A 40 1.323 2.918 3.029 1.00 0.00 S ATOM 0 H CYS A 40 2.737 2.509 5.608 1.00 0.00 H new ATOM 0 HA CYS A 40 4.144 2.025 3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.726 4.468 4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.273 4.228 2.554 1.00 0.00 H new ATOM 532 N GLU A 41 6.238 3.174 3.479 1.00 0.00 N ATOM 533 CA GLU A 41 7.524 3.771 3.703 1.00 0.00 C ATOM 534 C GLU A 41 8.128 4.189 2.379 1.00 0.00 C ATOM 535 O GLU A 41 7.942 3.519 1.364 1.00 0.00 O ATOM 536 CB GLU A 41 8.439 2.781 4.422 1.00 0.00 C ATOM 537 CG GLU A 41 9.746 3.380 4.893 1.00 0.00 C ATOM 538 CD GLU A 41 9.539 4.604 5.745 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.279 4.454 6.956 1.00 0.00 O ATOM 540 OE2 GLU A 41 9.634 5.725 5.209 1.00 0.00 O ATOM 0 H GLU A 41 6.196 2.547 2.675 1.00 0.00 H new ATOM 0 HA GLU A 41 7.410 4.655 4.331 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.909 2.371 5.281 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.653 1.948 3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.301 2.634 5.462 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.356 3.641 4.028 1.00 0.00 H new ATOM 547 N ARG A 42 8.828 5.295 2.376 1.00 0.00 N ATOM 548 CA ARG A 42 9.435 5.772 1.165 1.00 0.00 C ATOM 549 C ARG A 42 10.835 5.254 1.024 1.00 0.00 C ATOM 550 O ARG A 42 11.659 5.392 1.923 1.00 0.00 O ATOM 551 CB ARG A 42 9.416 7.288 1.094 1.00 0.00 C ATOM 552 CG ARG A 42 8.029 7.853 0.936 1.00 0.00 C ATOM 553 CD ARG A 42 8.047 9.351 0.745 1.00 0.00 C ATOM 554 NE ARG A 42 8.360 9.724 -0.631 1.00 0.00 N ATOM 555 CZ ARG A 42 7.942 10.852 -1.204 1.00 0.00 C ATOM 556 NH1 ARG A 42 7.213 11.720 -0.509 1.00 0.00 N ATOM 557 NH2 ARG A 42 8.242 11.110 -2.469 1.00 0.00 N ATOM 0 H ARG A 42 8.990 5.879 3.197 1.00 0.00 H new ATOM 0 HA ARG A 42 8.844 5.391 0.332 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.867 7.694 2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.033 7.615 0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.542 7.384 0.081 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.435 7.607 1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.076 9.763 1.020 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.783 9.793 1.417 1.00 0.00 H new ATOM 0 HE ARG A 42 8.931 9.085 -1.185 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.974 11.522 0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.893 12.584 -0.947 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.795 10.444 -3.008 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.920 11.975 -2.903 1.00 0.00 H new ATOM 571 N ARG A 43 11.088 4.644 -0.099 1.00 0.00 N ATOM 572 CA ARG A 43 12.392 4.104 -0.397 1.00 0.00 C ATOM 573 C ARG A 43 12.947 4.790 -1.626 1.00 0.00 C ATOM 574 O ARG A 43 12.436 4.611 -2.729 1.00 0.00 O ATOM 575 CB ARG A 43 12.328 2.581 -0.597 1.00 0.00 C ATOM 576 CG ARG A 43 11.847 1.809 0.635 1.00 0.00 C ATOM 577 CD ARG A 43 12.639 2.200 1.879 1.00 0.00 C ATOM 578 NE ARG A 43 12.315 1.370 3.040 1.00 0.00 N ATOM 579 CZ ARG A 43 12.617 1.695 4.304 1.00 0.00 C ATOM 580 NH1 ARG A 43 13.181 2.871 4.579 1.00 0.00 N ATOM 581 NH2 ARG A 43 12.338 0.855 5.295 1.00 0.00 N ATOM 0 H ARG A 43 10.398 4.505 -0.837 1.00 0.00 H new ATOM 0 HA ARG A 43 13.056 4.291 0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.663 2.363 -1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.318 2.220 -0.875 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.788 2.006 0.799 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.949 0.738 0.458 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.705 2.119 1.666 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.440 3.245 2.118 1.00 0.00 H new ATOM 0 HE ARG A 43 11.829 0.489 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.384 3.528 3.825 1.00 0.00 H new ATOM 0 HH12 ARG A 43 13.409 3.114 5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.893 -0.040 5.094 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.569 1.106 6.256 1.00 0.00 H new ATOM 595 N GLY A 44 13.992 5.571 -1.431 1.00 0.00 N ATOM 596 CA GLY A 44 14.549 6.354 -2.518 1.00 0.00 C ATOM 597 C GLY A 44 13.521 7.300 -3.120 1.00 0.00 C ATOM 598 O GLY A 44 13.413 7.416 -4.342 1.00 0.00 O ATOM 0 H GLY A 44 14.470 5.680 -0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.401 6.928 -2.153 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.924 5.685 -3.292 1.00 0.00 H new ATOM 602 N GLY A 45 12.762 7.977 -2.262 1.00 0.00 N ATOM 603 CA GLY A 45 11.725 8.883 -2.730 1.00 0.00 C ATOM 604 C GLY A 45 10.467 8.175 -3.203 1.00 0.00 C ATOM 605 O GLY A 45 9.452 8.818 -3.467 1.00 0.00 O ATOM 0 H GLY A 45 12.847 7.914 -1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.464 9.570 -1.925 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.122 9.485 -3.547 1.00 0.00 H new ATOM 609 N ARG A 46 10.524 6.862 -3.290 1.00 0.00 N ATOM 610 CA ARG A 46 9.405 6.071 -3.779 1.00 0.00 C ATOM 611 C ARG A 46 8.511 5.611 -2.638 1.00 0.00 C ATOM 612 O ARG A 46 8.938 4.835 -1.788 1.00 0.00 O ATOM 613 CB ARG A 46 9.915 4.854 -4.544 1.00 0.00 C ATOM 614 CG ARG A 46 10.711 5.194 -5.787 1.00 0.00 C ATOM 615 CD ARG A 46 9.814 5.720 -6.896 1.00 0.00 C ATOM 616 NE ARG A 46 10.506 5.765 -8.186 1.00 0.00 N ATOM 617 CZ ARG A 46 9.931 6.122 -9.337 1.00 0.00 C ATOM 618 NH1 ARG A 46 8.664 6.534 -9.355 1.00 0.00 N ATOM 619 NH2 ARG A 46 10.628 6.078 -10.469 1.00 0.00 N ATOM 0 H ARG A 46 11.341 6.312 -3.026 1.00 0.00 H new ATOM 0 HA ARG A 46 8.818 6.704 -4.444 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.538 4.255 -3.879 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.065 4.234 -4.828 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.467 5.941 -5.544 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.240 4.307 -6.135 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.931 5.086 -6.980 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.465 6.720 -6.637 1.00 0.00 H new ATOM 0 HE ARG A 46 11.492 5.507 -8.207 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.130 6.578 -8.487 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.229 6.806 -10.236 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.601 5.772 -10.457 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.190 6.350 -11.349 1.00 0.00 H new ATOM 633 N PRO A 47 7.270 6.105 -2.582 1.00 0.00 N ATOM 634 CA PRO A 47 6.305 5.666 -1.586 1.00 0.00 C ATOM 635 C PRO A 47 5.864 4.234 -1.846 1.00 0.00 C ATOM 636 O PRO A 47 5.023 3.976 -2.703 1.00 0.00 O ATOM 637 CB PRO A 47 5.141 6.632 -1.766 1.00 0.00 C ATOM 638 CG PRO A 47 5.251 7.104 -3.171 1.00 0.00 C ATOM 639 CD PRO A 47 6.717 7.145 -3.469 1.00 0.00 C ATOM 0 HA PRO A 47 6.711 5.672 -0.574 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.186 6.137 -1.589 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.205 7.463 -1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.731 6.430 -3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.799 8.089 -3.290 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.921 6.930 -4.518 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.144 8.125 -3.256 1.00 0.00 H new ATOM 647 N THR A 48 6.433 3.318 -1.112 1.00 0.00 N ATOM 648 CA THR A 48 6.188 1.917 -1.318 1.00 0.00 C ATOM 649 C THR A 48 5.592 1.273 -0.061 1.00 0.00 C ATOM 650 O THR A 48 5.736 1.792 1.050 1.00 0.00 O ATOM 651 CB THR A 48 7.508 1.204 -1.732 1.00 0.00 C ATOM 652 OG1 THR A 48 8.045 1.841 -2.902 1.00 0.00 O ATOM 653 CG2 THR A 48 7.286 -0.269 -2.034 1.00 0.00 C ATOM 0 H THR A 48 7.082 3.523 -0.352 1.00 0.00 H new ATOM 0 HA THR A 48 5.461 1.805 -2.123 1.00 0.00 H new ATOM 0 HB THR A 48 8.203 1.280 -0.895 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.340 2.747 -2.675 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.232 -0.729 -2.319 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.893 -0.767 -1.148 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.573 -0.369 -2.852 1.00 0.00 H new ATOM 661 N CYS A 49 4.906 0.170 -0.250 1.00 0.00 N ATOM 662 CA CYS A 49 4.320 -0.563 0.842 1.00 0.00 C ATOM 663 C CYS A 49 5.310 -1.608 1.321 1.00 0.00 C ATOM 664 O CYS A 49 5.573 -2.596 0.626 1.00 0.00 O ATOM 665 CB CYS A 49 3.023 -1.239 0.384 1.00 0.00 C ATOM 666 SG CYS A 49 2.328 -2.423 1.574 1.00 0.00 S ATOM 0 H CYS A 49 4.740 -0.243 -1.168 1.00 0.00 H new ATOM 0 HA CYS A 49 4.085 0.120 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.279 -0.469 0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.211 -1.757 -0.557 1.00 0.00 H new ATOM 671 N VAL A 50 5.895 -1.378 2.481 1.00 0.00 N ATOM 672 CA VAL A 50 6.862 -2.300 3.013 1.00 0.00 C ATOM 673 C VAL A 50 6.239 -3.116 4.142 1.00 0.00 C ATOM 674 O VAL A 50 5.700 -2.569 5.116 1.00 0.00 O ATOM 675 CB VAL A 50 8.168 -1.589 3.477 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.773 -0.788 2.331 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.919 -0.692 4.669 1.00 0.00 C ATOM 0 H VAL A 50 5.714 -0.562 3.066 1.00 0.00 H new ATOM 0 HA VAL A 50 7.153 -2.977 2.210 1.00 0.00 H new ATOM 0 HB VAL A 50 8.874 -2.361 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.685 -0.297 2.672 1.00 0.00 H new ATOM 0 HG12 VAL A 50 9.008 -1.457 1.504 1.00 0.00 H new ATOM 0 HG13 VAL A 50 8.059 -0.035 1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.852 -0.213 4.965 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.187 0.071 4.404 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.538 -1.287 5.499 1.00 0.00 H new ATOM 687 N CYS A 51 6.282 -4.412 3.991 1.00 0.00 N ATOM 688 CA CYS A 51 5.649 -5.299 4.936 1.00 0.00 C ATOM 689 C CYS A 51 6.604 -5.786 5.995 1.00 0.00 C ATOM 690 O CYS A 51 7.824 -5.753 5.824 1.00 0.00 O ATOM 691 CB CYS A 51 5.043 -6.489 4.212 1.00 0.00 C ATOM 692 SG CYS A 51 3.988 -6.026 2.814 1.00 0.00 S ATOM 0 H CYS A 51 6.752 -4.882 3.217 1.00 0.00 H new ATOM 0 HA CYS A 51 4.866 -4.728 5.435 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.846 -7.133 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.457 -7.075 4.920 1.00 0.00 H new ATOM 697 N SER A 52 6.035 -6.227 7.087 1.00 0.00 N ATOM 698 CA SER A 52 6.776 -6.798 8.170 1.00 0.00 C ATOM 699 C SER A 52 6.024 -8.021 8.663 1.00 0.00 C ATOM 700 O SER A 52 4.835 -8.187 8.342 1.00 0.00 O ATOM 701 CB SER A 52 6.956 -5.773 9.298 1.00 0.00 C ATOM 702 OG SER A 52 7.807 -6.271 10.318 1.00 0.00 O ATOM 0 H SER A 52 5.028 -6.197 7.246 1.00 0.00 H new ATOM 0 HA SER A 52 7.771 -7.088 7.833 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.373 -4.852 8.891 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.984 -5.523 9.723 1.00 0.00 H new ATOM 0 HG SER A 52 7.904 -5.596 11.022 1.00 0.00 H new