USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 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 29 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= 0.138 X(o=0.14,f=0) USER MOD Single : A 7 THR OG1 : rot 149:sc= 1.16 USER MOD Single : A 8 SER OG : rot 180:sc= 0.004 USER MOD Single : A 12 MET CE :methyl 146:sc= -1.22 (180deg=-2.43!) USER MOD Single : A 13 ASN : amide:sc= -0.352 X(o=-0.35,f=-0.078) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.107 (180deg=-0.57) USER MOD Single : A 23 GLN : amide:sc= -0.162 K(o=-0.16,f=-1.5) USER MOD Single : A 28 SER OG : rot -90:sc= 1.26 USER MOD Single : A 31 LYS NZ :NH3+ 167:sc= -0.0161 (180deg=-0.204) USER MOD Single : A 34 ASN : amide:sc= -0.126 K(o=-0.13,f=-1.1) USER MOD Single : A 35 CYS SG : rot 160:sc= -0.285 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 39 HIS : no HD1:sc= 0.995 K(o=1,f=-5.5!) USER MOD Single : A 48 THR OG1 : rot 63:sc= 0.511 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.367 2.652 -6.969 1.00 0.00 N ATOM 83 CA THR A 7 2.537 1.946 -5.730 1.00 0.00 C ATOM 84 C THR A 7 1.276 2.073 -4.890 1.00 0.00 C ATOM 85 O THR A 7 0.600 3.109 -4.921 1.00 0.00 O ATOM 86 CB THR A 7 3.742 2.484 -4.937 1.00 0.00 C ATOM 87 OG1 THR A 7 3.778 3.915 -5.011 1.00 0.00 O ATOM 88 CG2 THR A 7 5.048 1.905 -5.462 1.00 0.00 C ATOM 0 HA THR A 7 2.724 0.898 -5.962 1.00 0.00 H new ATOM 0 HB THR A 7 3.627 2.178 -3.897 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.173 4.275 -4.190 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.881 2.303 -4.883 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.028 0.819 -5.370 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.172 2.178 -6.510 1.00 0.00 H new ATOM 96 N SER A 8 0.961 1.033 -4.141 1.00 0.00 N ATOM 97 CA SER A 8 -0.226 1.016 -3.302 1.00 0.00 C ATOM 98 C SER A 8 -0.179 2.125 -2.246 1.00 0.00 C ATOM 99 O SER A 8 -1.210 2.563 -1.748 1.00 0.00 O ATOM 100 CB SER A 8 -0.345 -0.343 -2.621 1.00 0.00 C ATOM 101 OG SER A 8 -0.089 -1.390 -3.546 1.00 0.00 O ATOM 0 H SER A 8 1.517 0.179 -4.096 1.00 0.00 H new ATOM 0 HA SER A 8 -1.096 1.192 -3.934 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.360 -0.403 -1.791 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.344 -0.459 -2.200 1.00 0.00 H new ATOM 0 HG SER A 8 -0.168 -2.255 -3.091 1.00 0.00 H new ATOM 107 N CYS A 9 1.022 2.579 -1.918 1.00 0.00 N ATOM 108 CA CYS A 9 1.195 3.611 -0.913 1.00 0.00 C ATOM 109 C CYS A 9 1.473 4.987 -1.513 1.00 0.00 C ATOM 110 O CYS A 9 1.870 5.899 -0.802 1.00 0.00 O ATOM 111 CB CYS A 9 2.298 3.226 0.053 1.00 0.00 C ATOM 112 SG CYS A 9 1.833 1.891 1.187 1.00 0.00 S ATOM 0 H CYS A 9 1.891 2.246 -2.336 1.00 0.00 H new ATOM 0 HA CYS A 9 0.249 3.688 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.177 2.920 -0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.583 4.103 0.634 1.00 0.00 H new ATOM 117 N ALA A 10 1.245 5.143 -2.809 1.00 0.00 N ATOM 118 CA ALA A 10 1.463 6.433 -3.473 1.00 0.00 C ATOM 119 C ALA A 10 0.545 7.510 -2.889 1.00 0.00 C ATOM 120 O ALA A 10 0.906 8.693 -2.817 1.00 0.00 O ATOM 121 CB ALA A 10 1.246 6.301 -4.972 1.00 0.00 C ATOM 0 H ALA A 10 0.911 4.401 -3.424 1.00 0.00 H new ATOM 0 HA ALA A 10 2.495 6.737 -3.297 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.411 7.267 -5.450 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.946 5.570 -5.378 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.225 5.971 -5.164 1.00 0.00 H new ATOM 127 N ARG A 11 -0.624 7.083 -2.433 1.00 0.00 N ATOM 128 CA ARG A 11 -1.604 7.986 -1.845 1.00 0.00 C ATOM 129 C ARG A 11 -1.110 8.604 -0.539 1.00 0.00 C ATOM 130 O ARG A 11 -1.746 9.503 -0.005 1.00 0.00 O ATOM 131 CB ARG A 11 -2.973 7.312 -1.649 1.00 0.00 C ATOM 132 CG ARG A 11 -2.917 5.904 -1.099 1.00 0.00 C ATOM 133 CD ARG A 11 -2.983 4.868 -2.208 1.00 0.00 C ATOM 134 NE ARG A 11 -4.253 4.906 -2.925 1.00 0.00 N ATOM 135 CZ ARG A 11 -4.720 3.905 -3.671 1.00 0.00 C ATOM 136 NH1 ARG A 11 -4.017 2.783 -3.797 1.00 0.00 N ATOM 137 NH2 ARG A 11 -5.890 4.027 -4.285 1.00 0.00 N ATOM 0 H ARG A 11 -0.919 6.107 -2.460 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.736 8.796 -2.563 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.571 7.926 -0.975 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.492 7.292 -2.607 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.997 5.771 -0.530 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.745 5.750 -0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.167 5.038 -2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.837 3.875 -1.784 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.819 5.751 -2.851 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.119 2.688 -3.322 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.376 2.018 -4.368 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.431 4.886 -4.186 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.248 3.262 -4.856 1.00 0.00 H new ATOM 151 N MET A 12 0.018 8.108 -0.006 1.00 0.00 N ATOM 152 CA MET A 12 0.600 8.681 1.216 1.00 0.00 C ATOM 153 C MET A 12 0.876 10.185 1.039 1.00 0.00 C ATOM 154 O MET A 12 1.046 10.907 2.017 1.00 0.00 O ATOM 155 CB MET A 12 1.915 7.975 1.612 1.00 0.00 C ATOM 156 CG MET A 12 3.096 8.334 0.714 1.00 0.00 C ATOM 157 SD MET A 12 4.701 8.005 1.476 1.00 0.00 S ATOM 158 CE MET A 12 4.628 6.236 1.697 1.00 0.00 C ATOM 0 H MET A 12 0.538 7.322 -0.396 1.00 0.00 H new ATOM 0 HA MET A 12 -0.131 8.531 2.010 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.161 8.234 2.642 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.762 6.896 1.582 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.021 7.770 -0.216 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.036 9.390 0.452 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.624 5.812 1.567 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.265 6.009 2.699 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.951 5.805 0.960 1.00 0.00 H new ATOM 168 N ASN A 13 0.907 10.652 -0.217 1.00 0.00 N ATOM 169 CA ASN A 13 1.175 12.059 -0.497 1.00 0.00 C ATOM 170 C ASN A 13 -0.093 12.740 -0.988 1.00 0.00 C ATOM 171 O ASN A 13 -0.041 13.770 -1.654 1.00 0.00 O ATOM 172 CB ASN A 13 2.281 12.222 -1.559 1.00 0.00 C ATOM 173 CG ASN A 13 3.602 11.591 -1.160 1.00 0.00 C ATOM 174 OD1 ASN A 13 4.374 12.168 -0.393 1.00 0.00 O ATOM 175 ND2 ASN A 13 3.891 10.428 -1.711 1.00 0.00 N ATOM 0 H ASN A 13 0.751 10.077 -1.045 1.00 0.00 H new ATOM 0 HA ASN A 13 1.514 12.523 0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.943 11.777 -2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.437 13.284 -1.749 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.781 9.974 -1.507 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.224 9.983 -2.341 1.00 0.00 H new ATOM 182 N ASP A 14 -1.237 12.179 -0.629 1.00 0.00 N ATOM 183 CA ASP A 14 -2.521 12.708 -1.085 1.00 0.00 C ATOM 184 C ASP A 14 -3.244 13.385 0.074 1.00 0.00 C ATOM 185 O ASP A 14 -4.431 13.687 -0.004 1.00 0.00 O ATOM 186 CB ASP A 14 -3.392 11.578 -1.662 1.00 0.00 C ATOM 187 CG ASP A 14 -4.510 12.088 -2.558 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.252 12.325 -3.757 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.650 12.235 -2.077 1.00 0.00 O ATOM 0 H ASP A 14 -1.307 11.360 -0.025 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.339 13.442 -1.870 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.761 10.895 -2.231 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.824 11.005 -0.842 1.00 0.00 H new ATOM 194 N GLY A 15 -2.513 13.648 1.142 1.00 0.00 N ATOM 195 CA GLY A 15 -3.106 14.263 2.303 1.00 0.00 C ATOM 196 C GLY A 15 -3.426 13.260 3.389 1.00 0.00 C ATOM 197 O GLY A 15 -3.161 12.062 3.234 1.00 0.00 O ATOM 0 H GLY A 15 -1.517 13.445 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.426 15.017 2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.020 14.780 2.010 1.00 0.00 H new ATOM 201 N ALA A 16 -3.979 13.753 4.496 1.00 0.00 N ATOM 202 CA ALA A 16 -4.353 12.920 5.642 1.00 0.00 C ATOM 203 C ALA A 16 -5.190 11.704 5.243 1.00 0.00 C ATOM 204 O ALA A 16 -4.944 10.595 5.722 1.00 0.00 O ATOM 205 CB ALA A 16 -5.102 13.753 6.673 1.00 0.00 C ATOM 0 H ALA A 16 -4.182 14.744 4.626 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.427 12.541 6.074 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.375 13.124 7.520 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.464 14.567 7.016 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.004 14.165 6.222 1.00 0.00 H new ATOM 211 N LEU A 17 -6.156 11.905 4.351 1.00 0.00 N ATOM 212 CA LEU A 17 -7.034 10.823 3.925 1.00 0.00 C ATOM 213 C LEU A 17 -6.229 9.812 3.118 1.00 0.00 C ATOM 214 O LEU A 17 -6.393 8.601 3.272 1.00 0.00 O ATOM 215 CB LEU A 17 -8.202 11.384 3.086 1.00 0.00 C ATOM 216 CG LEU A 17 -9.539 10.614 3.138 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.429 9.254 2.473 1.00 0.00 C ATOM 218 CD2 LEU A 17 -10.015 10.469 4.575 1.00 0.00 C ATOM 0 H LEU A 17 -6.349 12.805 3.911 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.454 10.327 4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.389 12.408 3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.879 11.431 2.046 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.275 11.194 2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.390 8.742 2.530 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.147 9.382 1.428 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.671 8.660 2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.959 9.924 4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.269 9.922 5.152 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.159 11.457 5.012 1.00 0.00 H new ATOM 230 N GLY A 18 -5.324 10.328 2.293 1.00 0.00 N ATOM 231 CA GLY A 18 -4.487 9.485 1.470 1.00 0.00 C ATOM 232 C GLY A 18 -3.627 8.560 2.297 1.00 0.00 C ATOM 233 O GLY A 18 -3.452 7.393 1.948 1.00 0.00 O ATOM 0 H GLY A 18 -5.157 11.328 2.182 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.113 8.895 0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.850 10.109 0.843 1.00 0.00 H new ATOM 237 N ALA A 19 -3.081 9.083 3.394 1.00 0.00 N ATOM 238 CA ALA A 19 -2.248 8.299 4.298 1.00 0.00 C ATOM 239 C ALA A 19 -2.989 7.067 4.814 1.00 0.00 C ATOM 240 O ALA A 19 -2.413 5.983 4.912 1.00 0.00 O ATOM 241 CB ALA A 19 -1.772 9.160 5.456 1.00 0.00 C ATOM 0 H ALA A 19 -3.204 10.055 3.678 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.380 7.951 3.738 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.151 8.562 6.123 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.189 9.997 5.071 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.634 9.540 6.005 1.00 0.00 H new ATOM 247 N LYS A 20 -4.274 7.236 5.126 1.00 0.00 N ATOM 248 CA LYS A 20 -5.077 6.122 5.614 1.00 0.00 C ATOM 249 C LYS A 20 -5.343 5.125 4.507 1.00 0.00 C ATOM 250 O LYS A 20 -5.284 3.916 4.726 1.00 0.00 O ATOM 251 CB LYS A 20 -6.401 6.597 6.218 1.00 0.00 C ATOM 252 CG LYS A 20 -6.410 6.625 7.743 1.00 0.00 C ATOM 253 CD LYS A 20 -5.564 7.757 8.304 1.00 0.00 C ATOM 254 CE LYS A 20 -6.197 9.112 8.030 1.00 0.00 C ATOM 255 NZ LYS A 20 -7.563 9.211 8.593 1.00 0.00 N ATOM 0 H LYS A 20 -4.773 8.122 5.050 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.503 5.634 6.402 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.621 7.597 5.845 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.202 5.944 5.872 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.436 6.731 8.096 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.039 5.674 8.124 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.440 7.622 9.379 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.568 7.723 7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.572 9.897 8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.235 9.283 6.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.826 10.212 8.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.236 8.737 7.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.588 8.753 9.526 1.00 0.00 H new ATOM 269 N VAL A 21 -5.625 5.632 3.315 1.00 0.00 N ATOM 270 CA VAL A 21 -5.861 4.769 2.169 1.00 0.00 C ATOM 271 C VAL A 21 -4.608 3.956 1.873 1.00 0.00 C ATOM 272 O VAL A 21 -4.677 2.754 1.592 1.00 0.00 O ATOM 273 CB VAL A 21 -6.252 5.581 0.909 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.554 4.649 -0.251 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.446 6.476 1.195 1.00 0.00 C ATOM 0 H VAL A 21 -5.695 6.630 3.118 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.691 4.108 2.418 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.408 6.214 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.827 5.236 -1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.672 4.050 -0.476 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.381 3.991 0.017 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.704 7.037 0.297 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.296 5.864 1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.196 7.170 1.997 1.00 0.00 H new ATOM 285 N ALA A 22 -3.467 4.629 1.943 1.00 0.00 N ATOM 286 CA ALA A 22 -2.176 4.007 1.722 1.00 0.00 C ATOM 287 C ALA A 22 -1.932 2.862 2.694 1.00 0.00 C ATOM 288 O ALA A 22 -1.687 1.727 2.278 1.00 0.00 O ATOM 289 CB ALA A 22 -1.069 5.047 1.850 1.00 0.00 C ATOM 0 H ALA A 22 -3.415 5.625 2.156 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.172 3.594 0.713 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.102 4.572 1.683 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.220 5.832 1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.092 5.481 2.849 1.00 0.00 H new ATOM 295 N GLN A 23 -2.017 3.158 3.988 1.00 0.00 N ATOM 296 CA GLN A 23 -1.747 2.162 5.014 1.00 0.00 C ATOM 297 C GLN A 23 -2.724 0.996 4.911 1.00 0.00 C ATOM 298 O GLN A 23 -2.337 -0.158 5.065 1.00 0.00 O ATOM 299 CB GLN A 23 -1.780 2.781 6.415 1.00 0.00 C ATOM 300 CG GLN A 23 -3.169 3.053 6.951 1.00 0.00 C ATOM 301 CD GLN A 23 -3.149 3.786 8.272 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.126 5.016 8.314 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.168 3.041 9.357 1.00 0.00 N ATOM 0 H GLN A 23 -2.270 4.078 4.348 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.741 1.778 4.846 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.263 2.114 7.105 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.222 3.717 6.398 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.727 3.641 6.222 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.699 2.108 7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.187 2.024 9.277 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.164 3.480 10.277 1.00 0.00 H new ATOM 312 N ALA A 24 -3.982 1.301 4.613 1.00 0.00 N ATOM 313 CA ALA A 24 -5.010 0.281 4.489 1.00 0.00 C ATOM 314 C ALA A 24 -4.695 -0.653 3.335 1.00 0.00 C ATOM 315 O ALA A 24 -4.746 -1.877 3.481 1.00 0.00 O ATOM 316 CB ALA A 24 -6.377 0.924 4.294 1.00 0.00 C ATOM 0 H ALA A 24 -4.313 2.252 4.453 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.030 -0.302 5.410 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.135 0.146 4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.607 1.557 5.151 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.368 1.530 3.388 1.00 0.00 H new ATOM 322 N ALA A 25 -4.356 -0.065 2.194 1.00 0.00 N ATOM 323 CA ALA A 25 -4.004 -0.829 1.007 1.00 0.00 C ATOM 324 C ALA A 25 -2.744 -1.646 1.244 1.00 0.00 C ATOM 325 O ALA A 25 -2.601 -2.753 0.731 1.00 0.00 O ATOM 326 CB ALA A 25 -3.816 0.097 -0.187 1.00 0.00 C ATOM 0 H ALA A 25 -4.318 0.946 2.067 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.822 -1.516 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.553 -0.491 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.743 0.639 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.017 0.808 0.026 1.00 0.00 H new ATOM 332 N CYS A 26 -1.840 -1.097 2.038 1.00 0.00 N ATOM 333 CA CYS A 26 -0.580 -1.751 2.329 1.00 0.00 C ATOM 334 C CYS A 26 -0.783 -2.946 3.253 1.00 0.00 C ATOM 335 O CYS A 26 -0.359 -4.057 2.946 1.00 0.00 O ATOM 336 CB CYS A 26 0.397 -0.760 2.957 1.00 0.00 C ATOM 337 SG CYS A 26 2.070 -1.423 3.180 1.00 0.00 S ATOM 0 H CYS A 26 -1.959 -0.193 2.495 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.163 -2.115 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.450 0.130 2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.009 -0.446 3.926 1.00 0.00 H new ATOM 342 N ILE A 27 -1.464 -2.715 4.373 1.00 0.00 N ATOM 343 CA ILE A 27 -1.711 -3.762 5.357 1.00 0.00 C ATOM 344 C ILE A 27 -2.406 -4.957 4.715 1.00 0.00 C ATOM 345 O ILE A 27 -1.953 -6.093 4.857 1.00 0.00 O ATOM 346 CB ILE A 27 -2.569 -3.235 6.529 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.818 -2.136 7.286 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.957 -4.371 7.474 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.667 -1.385 8.279 1.00 0.00 C ATOM 0 H ILE A 27 -1.856 -1.806 4.621 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.743 -4.078 5.745 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.485 -2.810 6.119 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.973 -2.583 7.810 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.408 -1.428 6.566 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.560 -3.975 8.291 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.532 -5.119 6.927 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -2.056 -4.831 7.879 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.062 -0.625 8.773 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.498 -0.907 7.760 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.056 -2.079 9.024 1.00 0.00 H new ATOM 361 N SER A 28 -3.483 -4.691 3.984 1.00 0.00 N ATOM 362 CA SER A 28 -4.228 -5.743 3.314 1.00 0.00 C ATOM 363 C SER A 28 -3.331 -6.513 2.347 1.00 0.00 C ATOM 364 O SER A 28 -3.303 -7.745 2.363 1.00 0.00 O ATOM 365 CB SER A 28 -5.434 -5.153 2.584 1.00 0.00 C ATOM 366 OG SER A 28 -5.066 -3.995 1.852 1.00 0.00 O ATOM 0 H SER A 28 -3.858 -3.753 3.842 1.00 0.00 H new ATOM 0 HA SER A 28 -4.588 -6.445 4.066 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.855 -5.897 1.908 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.212 -4.901 3.304 1.00 0.00 H new ATOM 0 HG SER A 28 -5.174 -3.202 2.418 1.00 0.00 H new ATOM 372 N SER A 29 -2.569 -5.777 1.542 1.00 0.00 N ATOM 373 CA SER A 29 -1.671 -6.371 0.563 1.00 0.00 C ATOM 374 C SER A 29 -0.642 -7.262 1.248 1.00 0.00 C ATOM 375 O SER A 29 -0.310 -8.343 0.752 1.00 0.00 O ATOM 376 CB SER A 29 -0.966 -5.274 -0.249 1.00 0.00 C ATOM 377 OG SER A 29 -0.087 -5.826 -1.219 1.00 0.00 O ATOM 0 H SER A 29 -2.558 -4.757 1.552 1.00 0.00 H new ATOM 0 HA SER A 29 -2.262 -6.986 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.711 -4.651 -0.744 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.405 -4.626 0.424 1.00 0.00 H new ATOM 0 HG SER A 29 0.344 -5.102 -1.719 1.00 0.00 H new ATOM 383 N CYS A 30 -0.151 -6.815 2.396 1.00 0.00 N ATOM 384 CA CYS A 30 0.827 -7.558 3.137 1.00 0.00 C ATOM 385 C CYS A 30 0.239 -8.854 3.651 1.00 0.00 C ATOM 386 O CYS A 30 0.825 -9.920 3.494 1.00 0.00 O ATOM 387 CB CYS A 30 1.372 -6.708 4.271 1.00 0.00 C ATOM 388 SG CYS A 30 2.372 -5.309 3.693 1.00 0.00 S ATOM 0 H CYS A 30 -0.425 -5.932 2.827 1.00 0.00 H new ATOM 0 HA CYS A 30 1.654 -7.815 2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.541 -6.331 4.867 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.977 -7.333 4.927 1.00 0.00 H new ATOM 393 N LYS A 31 -0.932 -8.765 4.236 1.00 0.00 N ATOM 394 CA LYS A 31 -1.617 -9.932 4.756 1.00 0.00 C ATOM 395 C LYS A 31 -1.880 -10.950 3.645 1.00 0.00 C ATOM 396 O LYS A 31 -1.721 -12.155 3.849 1.00 0.00 O ATOM 397 CB LYS A 31 -2.915 -9.501 5.426 1.00 0.00 C ATOM 398 CG LYS A 31 -2.692 -8.505 6.554 1.00 0.00 C ATOM 399 CD LYS A 31 -3.941 -7.697 6.850 1.00 0.00 C ATOM 400 CE LYS A 31 -5.048 -8.542 7.451 1.00 0.00 C ATOM 401 NZ LYS A 31 -4.677 -9.077 8.789 1.00 0.00 N ATOM 0 H LYS A 31 -1.437 -7.888 4.366 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.983 -10.418 5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.574 -9.057 4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.425 -10.380 5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.383 -9.038 7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.878 -7.831 6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.692 -6.887 7.536 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.299 -7.236 5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.954 -7.943 7.539 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.277 -9.370 6.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.524 -9.457 9.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.973 -9.835 8.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.274 -8.313 9.369 1.00 0.00 H new ATOM 415 N PHE A 32 -2.259 -10.459 2.466 1.00 0.00 N ATOM 416 CA PHE A 32 -2.496 -11.314 1.312 1.00 0.00 C ATOM 417 C PHE A 32 -1.239 -12.086 0.894 1.00 0.00 C ATOM 418 O PHE A 32 -1.330 -13.221 0.425 1.00 0.00 O ATOM 419 CB PHE A 32 -3.017 -10.488 0.137 1.00 0.00 C ATOM 420 CG PHE A 32 -4.435 -10.006 0.306 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.411 -10.840 0.830 1.00 0.00 C ATOM 422 CD2 PHE A 32 -4.787 -8.716 -0.052 1.00 0.00 C ATOM 423 CE1 PHE A 32 -6.707 -10.395 0.992 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.085 -8.267 0.109 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.044 -9.107 0.632 1.00 0.00 C ATOM 0 H PHE A 32 -2.408 -9.466 2.288 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.249 -12.046 1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.366 -9.626 -0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.954 -11.087 -0.771 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.154 -11.850 1.115 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.040 -8.053 -0.462 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.458 -11.055 1.401 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.347 -7.258 -0.175 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.058 -8.757 0.760 1.00 0.00 H new ATOM 435 N GLN A 33 -0.076 -11.478 1.069 1.00 0.00 N ATOM 436 CA GLN A 33 1.180 -12.121 0.686 1.00 0.00 C ATOM 437 C GLN A 33 1.827 -12.832 1.869 1.00 0.00 C ATOM 438 O GLN A 33 3.014 -13.166 1.834 1.00 0.00 O ATOM 439 CB GLN A 33 2.142 -11.102 0.068 1.00 0.00 C ATOM 440 CG GLN A 33 2.416 -9.906 0.946 1.00 0.00 C ATOM 441 CD GLN A 33 3.223 -8.841 0.246 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.453 -8.848 0.286 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.538 -7.917 -0.392 1.00 0.00 N ATOM 0 H GLN A 33 0.029 -10.546 1.471 1.00 0.00 H new ATOM 0 HA GLN A 33 0.951 -12.877 -0.065 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.086 -11.599 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.730 -10.757 -0.880 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.469 -9.479 1.277 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.949 -10.231 1.839 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.519 -7.951 -0.398 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.026 -7.166 -0.880 1.00 0.00 H new ATOM 452 N ASN A 34 1.024 -13.056 2.909 1.00 0.00 N ATOM 453 CA ASN A 34 1.442 -13.789 4.117 1.00 0.00 C ATOM 454 C ASN A 34 2.430 -12.972 4.947 1.00 0.00 C ATOM 455 O ASN A 34 3.492 -13.462 5.356 1.00 0.00 O ATOM 456 CB ASN A 34 2.033 -15.170 3.768 1.00 0.00 C ATOM 457 CG ASN A 34 2.140 -16.086 4.982 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.331 -16.006 5.909 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.135 -16.956 4.983 1.00 0.00 N ATOM 0 H ASN A 34 0.057 -12.734 2.943 1.00 0.00 H new ATOM 0 HA ASN A 34 0.548 -13.953 4.719 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.410 -15.647 3.011 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.022 -15.037 3.329 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.255 -17.593 5.771 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.783 -16.990 4.196 1.00 0.00 H new ATOM 466 N CYS A 35 2.082 -11.726 5.184 1.00 0.00 N ATOM 467 CA CYS A 35 2.873 -10.859 6.019 1.00 0.00 C ATOM 468 C CYS A 35 2.047 -10.372 7.197 1.00 0.00 C ATOM 469 O CYS A 35 0.877 -10.001 7.042 1.00 0.00 O ATOM 470 CB CYS A 35 3.428 -9.687 5.215 1.00 0.00 C ATOM 471 SG CYS A 35 4.718 -10.155 4.009 1.00 0.00 S ATOM 0 H CYS A 35 1.243 -11.289 4.802 1.00 0.00 H new ATOM 0 HA CYS A 35 3.721 -11.425 6.404 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.608 -9.203 4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.840 -8.950 5.904 1.00 0.00 H new ATOM 0 HG CYS A 35 4.824 -9.227 3.105 1.00 0.00 H new ATOM 476 N GLY A 36 2.652 -10.406 8.370 1.00 0.00 N ATOM 477 CA GLY A 36 1.971 -10.027 9.601 1.00 0.00 C ATOM 478 C GLY A 36 1.464 -8.599 9.612 1.00 0.00 C ATOM 479 O GLY A 36 0.378 -8.323 10.136 1.00 0.00 O ATOM 0 H GLY A 36 3.622 -10.694 8.500 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.130 -10.701 9.761 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.654 -10.165 10.439 1.00 0.00 H new ATOM 483 N THR A 37 2.225 -7.698 9.033 1.00 0.00 N ATOM 484 CA THR A 37 1.843 -6.307 9.025 1.00 0.00 C ATOM 485 C THR A 37 2.403 -5.584 7.809 1.00 0.00 C ATOM 486 O THR A 37 3.325 -6.074 7.144 1.00 0.00 O ATOM 487 CB THR A 37 2.322 -5.600 10.328 1.00 0.00 C ATOM 488 OG1 THR A 37 1.895 -4.229 10.351 1.00 0.00 O ATOM 489 CG2 THR A 37 3.836 -5.661 10.452 1.00 0.00 C ATOM 0 H THR A 37 3.107 -7.903 8.564 1.00 0.00 H new ATOM 0 HA THR A 37 0.755 -6.266 8.976 1.00 0.00 H new ATOM 0 HB THR A 37 1.875 -6.126 11.172 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.204 -3.804 11.178 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.146 -5.161 11.369 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.157 -6.702 10.480 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.292 -5.164 9.596 1.00 0.00 H new ATOM 497 N GLY A 38 1.834 -4.429 7.531 1.00 0.00 N ATOM 498 CA GLY A 38 2.265 -3.630 6.423 1.00 0.00 C ATOM 499 C GLY A 38 2.185 -2.163 6.738 1.00 0.00 C ATOM 500 O GLY A 38 1.286 -1.731 7.464 1.00 0.00 O ATOM 0 H GLY A 38 1.065 -4.027 8.068 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.290 -3.892 6.161 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.648 -3.850 5.552 1.00 0.00 H new ATOM 504 N HIS A 39 3.119 -1.396 6.225 1.00 0.00 N ATOM 505 CA HIS A 39 3.106 0.036 6.424 1.00 0.00 C ATOM 506 C HIS A 39 3.752 0.719 5.241 1.00 0.00 C ATOM 507 O HIS A 39 4.607 0.143 4.564 1.00 0.00 O ATOM 508 CB HIS A 39 3.789 0.447 7.750 1.00 0.00 C ATOM 509 CG HIS A 39 5.291 0.414 7.742 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.027 -0.662 8.176 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.192 1.353 7.365 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.315 -0.384 8.067 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.438 0.831 7.579 1.00 0.00 N ATOM 0 H HIS A 39 3.899 -1.740 5.665 1.00 0.00 H new ATOM 0 HA HIS A 39 2.068 0.359 6.499 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.467 1.456 8.007 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.433 -0.212 8.541 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.968 2.332 6.969 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.128 -1.043 8.334 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.320 1.307 7.391 1.00 0.00 H new ATOM 522 N CYS A 40 3.362 1.931 4.997 1.00 0.00 N ATOM 523 CA CYS A 40 3.886 2.662 3.881 1.00 0.00 C ATOM 524 C CYS A 40 5.173 3.345 4.253 1.00 0.00 C ATOM 525 O CYS A 40 5.241 4.072 5.243 1.00 0.00 O ATOM 526 CB CYS A 40 2.869 3.659 3.388 1.00 0.00 C ATOM 527 SG CYS A 40 1.317 2.885 2.876 1.00 0.00 S ATOM 0 H CYS A 40 2.679 2.439 5.558 1.00 0.00 H new ATOM 0 HA CYS A 40 4.099 1.962 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.665 4.383 4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.288 4.213 2.548 1.00 0.00 H new ATOM 532 N GLU A 41 6.192 3.104 3.470 1.00 0.00 N ATOM 533 CA GLU A 41 7.476 3.689 3.721 1.00 0.00 C ATOM 534 C GLU A 41 8.090 4.131 2.410 1.00 0.00 C ATOM 535 O GLU A 41 7.898 3.490 1.374 1.00 0.00 O ATOM 536 CB GLU A 41 8.379 2.682 4.440 1.00 0.00 C ATOM 537 CG GLU A 41 9.559 3.302 5.159 1.00 0.00 C ATOM 538 CD GLU A 41 10.175 2.365 6.168 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.640 2.268 7.295 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.185 1.718 5.853 1.00 0.00 O ATOM 0 H GLU A 41 6.153 2.501 2.648 1.00 0.00 H new ATOM 0 HA GLU A 41 7.364 4.561 4.366 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.780 2.126 5.162 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.751 1.961 3.712 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.314 3.592 4.429 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.236 4.213 5.663 1.00 0.00 H new ATOM 547 N ARG A 42 8.812 5.216 2.442 1.00 0.00 N ATOM 548 CA ARG A 42 9.420 5.734 1.245 1.00 0.00 C ATOM 549 C ARG A 42 10.741 5.068 0.990 1.00 0.00 C ATOM 550 O ARG A 42 11.657 5.148 1.801 1.00 0.00 O ATOM 551 CB ARG A 42 9.616 7.235 1.334 1.00 0.00 C ATOM 552 CG ARG A 42 8.476 8.048 0.760 1.00 0.00 C ATOM 553 CD ARG A 42 8.833 9.521 0.733 1.00 0.00 C ATOM 554 NE ARG A 42 10.141 9.759 0.097 1.00 0.00 N ATOM 555 CZ ARG A 42 10.592 10.966 -0.264 1.00 0.00 C ATOM 556 NH1 ARG A 42 9.794 12.021 -0.192 1.00 0.00 N ATOM 557 NH2 ARG A 42 11.834 11.108 -0.720 1.00 0.00 N ATOM 0 H ARG A 42 8.995 5.761 3.285 1.00 0.00 H new ATOM 0 HA ARG A 42 8.745 5.520 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.752 7.510 2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.535 7.501 0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.249 7.705 -0.249 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.577 7.897 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.062 10.071 0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.849 9.909 1.751 1.00 0.00 H new ATOM 0 HE ARG A 42 10.740 8.953 -0.079 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.835 11.914 0.139 1.00 0.00 H new ATOM 0 HH12 ARG A 42 10.138 12.941 -0.467 1.00 0.00 H new ATOM 0 HH21 ARG A 42 12.446 10.295 -0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.174 12.030 -0.994 1.00 0.00 H new ATOM 571 N ARG A 43 10.823 4.388 -0.122 1.00 0.00 N ATOM 572 CA ARG A 43 12.032 3.715 -0.521 1.00 0.00 C ATOM 573 C ARG A 43 12.632 4.435 -1.716 1.00 0.00 C ATOM 574 O ARG A 43 12.110 4.344 -2.830 1.00 0.00 O ATOM 575 CB ARG A 43 11.738 2.249 -0.872 1.00 0.00 C ATOM 576 CG ARG A 43 11.110 1.429 0.263 1.00 0.00 C ATOM 577 CD ARG A 43 12.078 1.196 1.426 1.00 0.00 C ATOM 578 NE ARG A 43 12.315 2.408 2.223 1.00 0.00 N ATOM 579 CZ ARG A 43 13.340 2.570 3.069 1.00 0.00 C ATOM 580 NH1 ARG A 43 14.223 1.598 3.246 1.00 0.00 N ATOM 581 NH2 ARG A 43 13.475 3.710 3.741 1.00 0.00 N ATOM 0 H ARG A 43 10.051 4.284 -0.780 1.00 0.00 H new ATOM 0 HA ARG A 43 12.743 3.730 0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.070 2.223 -1.733 1.00 0.00 H new ATOM 0 HB3 ARG A 43 12.668 1.769 -1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.223 1.945 0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.780 0.467 -0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.680 0.414 2.073 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.028 0.833 1.034 1.00 0.00 H new ATOM 0 HE ARG A 43 11.653 3.178 2.125 1.00 0.00 H new ATOM 0 HH11 ARG A 43 14.124 0.720 2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 43 15.002 1.728 3.892 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.797 4.461 3.612 1.00 0.00 H new ATOM 0 HH22 ARG A 43 14.256 3.833 4.385 1.00 0.00 H new ATOM 595 N GLY A 44 13.707 5.165 -1.472 1.00 0.00 N ATOM 596 CA GLY A 44 14.357 5.935 -2.522 1.00 0.00 C ATOM 597 C GLY A 44 13.406 6.894 -3.225 1.00 0.00 C ATOM 598 O GLY A 44 13.300 6.882 -4.450 1.00 0.00 O ATOM 0 H GLY A 44 14.149 5.242 -0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.184 6.500 -2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.785 5.252 -3.256 1.00 0.00 H new ATOM 602 N GLY A 45 12.705 7.711 -2.445 1.00 0.00 N ATOM 603 CA GLY A 45 11.763 8.674 -3.010 1.00 0.00 C ATOM 604 C GLY A 45 10.425 8.062 -3.373 1.00 0.00 C ATOM 605 O GLY A 45 9.420 8.764 -3.483 1.00 0.00 O ATOM 0 H GLY A 45 12.770 7.727 -1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.604 9.479 -2.293 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.203 9.123 -3.901 1.00 0.00 H new ATOM 609 N ARG A 46 10.415 6.761 -3.527 1.00 0.00 N ATOM 610 CA ARG A 46 9.232 6.046 -3.943 1.00 0.00 C ATOM 611 C ARG A 46 8.392 5.598 -2.755 1.00 0.00 C ATOM 612 O ARG A 46 8.834 4.776 -1.949 1.00 0.00 O ATOM 613 CB ARG A 46 9.630 4.843 -4.771 1.00 0.00 C ATOM 614 CG ARG A 46 10.331 5.197 -6.068 1.00 0.00 C ATOM 615 CD ARG A 46 9.406 5.948 -7.013 1.00 0.00 C ATOM 616 NE ARG A 46 9.930 6.002 -8.381 1.00 0.00 N ATOM 617 CZ ARG A 46 9.319 6.622 -9.396 1.00 0.00 C ATOM 618 NH1 ARG A 46 8.193 7.294 -9.187 1.00 0.00 N ATOM 619 NH2 ARG A 46 9.843 6.579 -10.612 1.00 0.00 N ATOM 0 H ARG A 46 11.228 6.166 -3.367 1.00 0.00 H new ATOM 0 HA ARG A 46 8.624 6.726 -4.540 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.285 4.206 -4.177 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.738 4.259 -4.999 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.208 5.807 -5.854 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.686 4.287 -6.551 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.428 5.466 -7.020 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.258 6.963 -6.643 1.00 0.00 H new ATOM 0 HE ARG A 46 10.818 5.537 -8.571 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.792 7.338 -8.250 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.729 7.766 -9.963 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.713 6.073 -10.775 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.376 7.052 -11.386 1.00 0.00 H new ATOM 633 N PRO A 47 7.172 6.130 -2.621 1.00 0.00 N ATOM 634 CA PRO A 47 6.253 5.721 -1.566 1.00 0.00 C ATOM 635 C PRO A 47 5.786 4.287 -1.789 1.00 0.00 C ATOM 636 O PRO A 47 4.863 4.036 -2.560 1.00 0.00 O ATOM 637 CB PRO A 47 5.088 6.698 -1.704 1.00 0.00 C ATOM 638 CG PRO A 47 5.146 7.174 -3.112 1.00 0.00 C ATOM 639 CD PRO A 47 6.596 7.176 -3.485 1.00 0.00 C ATOM 0 HA PRO A 47 6.706 5.742 -0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.137 6.210 -1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.184 7.527 -1.003 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.574 6.519 -3.770 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.717 8.172 -3.205 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.740 6.949 -4.541 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.057 8.147 -3.302 1.00 0.00 H new ATOM 647 N THR A 48 6.428 3.359 -1.121 1.00 0.00 N ATOM 648 CA THR A 48 6.172 1.956 -1.343 1.00 0.00 C ATOM 649 C THR A 48 5.561 1.299 -0.104 1.00 0.00 C ATOM 650 O THR A 48 5.698 1.804 1.014 1.00 0.00 O ATOM 651 CB THR A 48 7.487 1.233 -1.724 1.00 0.00 C ATOM 652 OG1 THR A 48 8.239 2.058 -2.634 1.00 0.00 O ATOM 653 CG2 THR A 48 7.202 -0.106 -2.394 1.00 0.00 C ATOM 0 H THR A 48 7.137 3.552 -0.414 1.00 0.00 H new ATOM 0 HA THR A 48 5.457 1.870 -2.161 1.00 0.00 H new ATOM 0 HB THR A 48 8.056 1.055 -0.811 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.488 2.894 -2.188 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.143 -0.592 -2.651 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.640 -0.742 -1.711 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.619 0.057 -3.300 1.00 0.00 H new ATOM 661 N CYS A 49 4.870 0.204 -0.312 1.00 0.00 N ATOM 662 CA CYS A 49 4.292 -0.552 0.775 1.00 0.00 C ATOM 663 C CYS A 49 5.291 -1.586 1.238 1.00 0.00 C ATOM 664 O CYS A 49 5.645 -2.495 0.484 1.00 0.00 O ATOM 665 CB CYS A 49 3.013 -1.255 0.312 1.00 0.00 C ATOM 666 SG CYS A 49 2.372 -2.486 1.486 1.00 0.00 S ATOM 0 H CYS A 49 4.692 -0.188 -1.237 1.00 0.00 H new ATOM 0 HA CYS A 49 4.045 0.126 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.243 -0.504 0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.206 -1.746 -0.642 1.00 0.00 H new ATOM 671 N VAL A 50 5.782 -1.439 2.453 1.00 0.00 N ATOM 672 CA VAL A 50 6.741 -2.376 2.968 1.00 0.00 C ATOM 673 C VAL A 50 6.120 -3.227 4.067 1.00 0.00 C ATOM 674 O VAL A 50 5.540 -2.713 5.036 1.00 0.00 O ATOM 675 CB VAL A 50 8.041 -1.686 3.467 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.688 -0.890 2.343 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.767 -0.791 4.654 1.00 0.00 C ATOM 0 H VAL A 50 5.531 -0.684 3.092 1.00 0.00 H new ATOM 0 HA VAL A 50 7.030 -3.025 2.141 1.00 0.00 H new ATOM 0 HB VAL A 50 8.731 -2.467 3.787 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.597 -0.414 2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.937 -1.559 1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.994 -0.126 1.992 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.696 -0.323 4.979 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.052 -0.019 4.370 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.355 -1.385 5.470 1.00 0.00 H new ATOM 687 N CYS A 51 6.206 -4.517 3.898 1.00 0.00 N ATOM 688 CA CYS A 51 5.628 -5.438 4.845 1.00 0.00 C ATOM 689 C CYS A 51 6.648 -5.905 5.853 1.00 0.00 C ATOM 690 O CYS A 51 7.852 -5.941 5.575 1.00 0.00 O ATOM 691 CB CYS A 51 5.033 -6.637 4.125 1.00 0.00 C ATOM 692 SG CYS A 51 3.928 -6.199 2.755 1.00 0.00 S ATOM 0 H CYS A 51 6.674 -4.960 3.108 1.00 0.00 H new ATOM 0 HA CYS A 51 4.838 -4.908 5.377 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.843 -7.257 3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.482 -7.243 4.844 1.00 0.00 H new ATOM 697 N SER A 52 6.169 -6.250 7.021 1.00 0.00 N ATOM 698 CA SER A 52 7.004 -6.764 8.070 1.00 0.00 C ATOM 699 C SER A 52 6.344 -7.990 8.674 1.00 0.00 C ATOM 700 O SER A 52 5.134 -8.209 8.487 1.00 0.00 O ATOM 701 CB SER A 52 7.239 -5.688 9.143 1.00 0.00 C ATOM 702 OG SER A 52 8.107 -6.154 10.165 1.00 0.00 O ATOM 0 H SER A 52 5.182 -6.181 7.270 1.00 0.00 H new ATOM 0 HA SER A 52 7.974 -7.045 7.660 1.00 0.00 H new ATOM 0 HB2 SER A 52 7.665 -4.798 8.680 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.285 -5.394 9.580 1.00 0.00 H new ATOM 0 HG SER A 52 8.238 -5.447 10.831 1.00 0.00 H new