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 Single : A 7 THR OG1 : rot -38:sc= 0.0131 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -103:sc= -0.79 (180deg=-2.15!) USER MOD Single : A 13 ASN : amide:sc= -0.317 X(o=-0.32,f=-0.015) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -1.72! C(o=-1.7!,f=-4.6!) USER MOD Single : A 28 SER OG : rot -97:sc= 1.23 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -145:sc= -0.751 (180deg=-2.64!) USER MOD Single : A 33 GLN : amide:sc= 0.0555 X(o=0.056,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.187 K(o=-0.19,f=-0.94) USER MOD Single : A 35 CYS SG : rot 160:sc=-0.00765 USER MOD Single : A 37 THR OG1 : rot 41:sc= -0.134 USER MOD Single : A 39 HIS : no HD1:sc= 0.938 K(o=0.94,f=-5.6!) USER MOD Single : A 48 THR OG1 : rot 66:sc= 0.517 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.029 2.423 -7.330 1.00 0.00 N ATOM 83 CA THR A 7 2.228 1.665 -6.125 1.00 0.00 C ATOM 84 C THR A 7 0.961 1.659 -5.283 1.00 0.00 C ATOM 85 O THR A 7 -0.024 2.292 -5.626 1.00 0.00 O ATOM 86 CB THR A 7 3.378 2.259 -5.293 1.00 0.00 C ATOM 87 OG1 THR A 7 3.289 3.695 -5.302 1.00 0.00 O ATOM 88 CG2 THR A 7 4.728 1.819 -5.833 1.00 0.00 C ATOM 0 HA THR A 7 2.479 0.644 -6.412 1.00 0.00 H new ATOM 0 HB THR A 7 3.288 1.894 -4.270 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.996 3.999 -6.186 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.522 2.254 -5.226 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.798 0.732 -5.797 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.835 2.155 -6.864 1.00 0.00 H new ATOM 96 N SER A 8 0.957 0.885 -4.243 1.00 0.00 N ATOM 97 CA SER A 8 -0.143 0.894 -3.312 1.00 0.00 C ATOM 98 C SER A 8 -0.051 2.058 -2.300 1.00 0.00 C ATOM 99 O SER A 8 -1.058 2.456 -1.729 1.00 0.00 O ATOM 100 CB SER A 8 -0.210 -0.441 -2.580 1.00 0.00 C ATOM 101 OG SER A 8 -0.243 -1.515 -3.508 1.00 0.00 O ATOM 0 H SER A 8 1.706 0.232 -4.011 1.00 0.00 H new ATOM 0 HA SER A 8 -1.057 1.045 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.654 -0.546 -1.923 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.097 -0.472 -1.947 1.00 0.00 H new ATOM 0 HG SER A 8 -0.284 -2.365 -3.023 1.00 0.00 H new ATOM 107 N CYS A 9 1.156 2.592 -2.063 1.00 0.00 N ATOM 108 CA CYS A 9 1.314 3.627 -1.030 1.00 0.00 C ATOM 109 C CYS A 9 1.699 5.029 -1.523 1.00 0.00 C ATOM 110 O CYS A 9 2.068 5.872 -0.705 1.00 0.00 O ATOM 111 CB CYS A 9 2.314 3.172 0.020 1.00 0.00 C ATOM 112 SG CYS A 9 1.673 1.924 1.174 1.00 0.00 S ATOM 0 H CYS A 9 2.012 2.335 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 9 0.313 3.739 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.192 2.767 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.645 4.040 0.590 1.00 0.00 H new ATOM 117 N ALA A 10 1.604 5.318 -2.808 1.00 0.00 N ATOM 118 CA ALA A 10 1.966 6.668 -3.263 1.00 0.00 C ATOM 119 C ALA A 10 0.904 7.693 -2.859 1.00 0.00 C ATOM 120 O ALA A 10 1.189 8.898 -2.756 1.00 0.00 O ATOM 121 CB ALA A 10 2.235 6.705 -4.747 1.00 0.00 C ATOM 0 H ALA A 10 1.294 4.674 -3.536 1.00 0.00 H new ATOM 0 HA ALA A 10 2.895 6.941 -2.763 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.499 7.720 -5.044 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.059 6.032 -4.984 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.342 6.390 -5.287 1.00 0.00 H new ATOM 127 N ARG A 11 -0.312 7.204 -2.576 1.00 0.00 N ATOM 128 CA ARG A 11 -1.403 8.054 -2.103 1.00 0.00 C ATOM 129 C ARG A 11 -1.061 8.671 -0.753 1.00 0.00 C ATOM 130 O ARG A 11 -1.772 9.534 -0.270 1.00 0.00 O ATOM 131 CB ARG A 11 -2.754 7.308 -2.032 1.00 0.00 C ATOM 132 CG ARG A 11 -2.677 5.924 -1.436 1.00 0.00 C ATOM 133 CD ARG A 11 -2.565 4.866 -2.510 1.00 0.00 C ATOM 134 NE ARG A 11 -3.822 4.649 -3.220 1.00 0.00 N ATOM 135 CZ ARG A 11 -3.930 3.910 -4.324 1.00 0.00 C ATOM 136 NH1 ARG A 11 -2.842 3.459 -4.933 1.00 0.00 N ATOM 137 NH2 ARG A 11 -5.121 3.661 -4.846 1.00 0.00 N ATOM 0 H ARG A 11 -0.561 6.219 -2.669 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.519 8.850 -2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.453 7.904 -1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.166 7.234 -3.038 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.817 5.861 -0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.564 5.737 -0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.795 5.159 -3.224 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.241 3.928 -2.058 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.665 5.088 -2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.919 3.677 -4.557 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.928 2.894 -5.778 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.960 4.035 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.199 3.095 -5.691 1.00 0.00 H new ATOM 151 N MET A 12 0.038 8.203 -0.137 1.00 0.00 N ATOM 152 CA MET A 12 0.511 8.764 1.136 1.00 0.00 C ATOM 153 C MET A 12 0.735 10.281 1.014 1.00 0.00 C ATOM 154 O MET A 12 0.867 10.972 2.015 1.00 0.00 O ATOM 155 CB MET A 12 1.831 8.104 1.590 1.00 0.00 C ATOM 156 CG MET A 12 3.042 8.514 0.751 1.00 0.00 C ATOM 157 SD MET A 12 4.626 8.177 1.560 1.00 0.00 S ATOM 158 CE MET A 12 4.578 6.399 1.698 1.00 0.00 C ATOM 0 H MET A 12 0.612 7.441 -0.499 1.00 0.00 H new ATOM 0 HA MET A 12 -0.262 8.563 1.878 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.017 8.363 2.632 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.719 7.021 1.546 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.010 7.986 -0.202 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.976 9.579 0.528 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.336 6.120 2.723 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.818 6.002 1.025 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.551 5.987 1.430 1.00 0.00 H new ATOM 168 N ASN A 13 0.768 10.789 -0.227 1.00 0.00 N ATOM 169 CA ASN A 13 0.991 12.209 -0.479 1.00 0.00 C ATOM 170 C ASN A 13 -0.306 12.884 -0.883 1.00 0.00 C ATOM 171 O ASN A 13 -0.297 13.946 -1.494 1.00 0.00 O ATOM 172 CB ASN A 13 2.029 12.414 -1.589 1.00 0.00 C ATOM 173 CG ASN A 13 3.404 11.921 -1.214 1.00 0.00 C ATOM 174 OD1 ASN A 13 4.183 12.639 -0.589 1.00 0.00 O ATOM 175 ND2 ASN A 13 3.722 10.703 -1.612 1.00 0.00 N ATOM 0 H ASN A 13 0.642 10.230 -1.071 1.00 0.00 H new ATOM 0 HA ASN A 13 1.364 12.654 0.443 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.697 11.896 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.085 13.475 -1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.645 10.323 -1.403 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.044 10.142 -2.128 1.00 0.00 H new ATOM 182 N ASP A 14 -1.416 12.275 -0.523 1.00 0.00 N ATOM 183 CA ASP A 14 -2.730 12.796 -0.879 1.00 0.00 C ATOM 184 C ASP A 14 -3.420 13.292 0.388 1.00 0.00 C ATOM 185 O ASP A 14 -4.647 13.353 0.476 1.00 0.00 O ATOM 186 CB ASP A 14 -3.567 11.695 -1.577 1.00 0.00 C ATOM 187 CG ASP A 14 -4.822 12.226 -2.262 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.698 12.851 -3.341 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.939 11.985 -1.750 1.00 0.00 O ATOM 0 H ASP A 14 -1.440 11.412 0.020 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.628 13.627 -1.577 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.945 11.191 -2.317 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.855 10.946 -0.839 1.00 0.00 H new ATOM 194 N GLY A 15 -2.610 13.673 1.366 1.00 0.00 N ATOM 195 CA GLY A 15 -3.129 14.142 2.627 1.00 0.00 C ATOM 196 C GLY A 15 -3.368 13.011 3.599 1.00 0.00 C ATOM 197 O GLY A 15 -3.008 11.860 3.324 1.00 0.00 O ATOM 0 H GLY A 15 -1.592 13.664 1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.429 14.854 3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.063 14.677 2.457 1.00 0.00 H new ATOM 201 N ALA A 16 -3.973 13.334 4.735 1.00 0.00 N ATOM 202 CA ALA A 16 -4.278 12.349 5.765 1.00 0.00 C ATOM 203 C ALA A 16 -5.176 11.243 5.226 1.00 0.00 C ATOM 204 O ALA A 16 -5.056 10.083 5.628 1.00 0.00 O ATOM 205 CB ALA A 16 -4.929 13.025 6.961 1.00 0.00 C ATOM 0 H ALA A 16 -4.265 14.283 4.968 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.341 11.892 6.082 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.152 12.279 7.724 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.249 13.772 7.372 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.853 13.510 6.646 1.00 0.00 H new ATOM 211 N LEU A 17 -6.074 11.600 4.311 1.00 0.00 N ATOM 212 CA LEU A 17 -6.960 10.622 3.706 1.00 0.00 C ATOM 213 C LEU A 17 -6.138 9.663 2.854 1.00 0.00 C ATOM 214 O LEU A 17 -6.316 8.451 2.920 1.00 0.00 O ATOM 215 CB LEU A 17 -8.024 11.318 2.845 1.00 0.00 C ATOM 216 CG LEU A 17 -9.415 10.660 2.813 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.343 9.228 2.313 1.00 0.00 C ATOM 218 CD2 LEU A 17 -10.059 10.717 4.188 1.00 0.00 C ATOM 0 H LEU A 17 -6.203 12.555 3.977 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.471 10.066 4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.138 12.341 3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.651 11.378 1.823 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.034 11.221 2.113 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.343 8.795 2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.933 9.215 1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.701 8.644 2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.042 10.248 4.149 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.432 10.187 4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.165 11.757 4.497 1.00 0.00 H new ATOM 230 N GLY A 18 -5.224 10.223 2.072 1.00 0.00 N ATOM 231 CA GLY A 18 -4.350 9.417 1.245 1.00 0.00 C ATOM 232 C GLY A 18 -3.527 8.462 2.066 1.00 0.00 C ATOM 233 O GLY A 18 -3.380 7.297 1.706 1.00 0.00 O ATOM 0 H GLY A 18 -5.073 11.229 1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.946 8.857 0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.689 10.068 0.673 1.00 0.00 H new ATOM 237 N ALA A 19 -2.973 8.961 3.167 1.00 0.00 N ATOM 238 CA ALA A 19 -2.194 8.140 4.081 1.00 0.00 C ATOM 239 C ALA A 19 -3.035 6.984 4.598 1.00 0.00 C ATOM 240 O ALA A 19 -2.541 5.869 4.777 1.00 0.00 O ATOM 241 CB ALA A 19 -1.675 8.982 5.238 1.00 0.00 C ATOM 0 H ALA A 19 -3.052 9.939 3.447 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.339 7.732 3.542 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.094 8.354 5.913 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.042 9.781 4.851 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.516 9.415 5.779 1.00 0.00 H new ATOM 247 N LYS A 20 -4.316 7.257 4.802 1.00 0.00 N ATOM 248 CA LYS A 20 -5.250 6.265 5.292 1.00 0.00 C ATOM 249 C LYS A 20 -5.499 5.214 4.222 1.00 0.00 C ATOM 250 O LYS A 20 -5.516 4.015 4.508 1.00 0.00 O ATOM 251 CB LYS A 20 -6.570 6.936 5.683 1.00 0.00 C ATOM 252 CG LYS A 20 -7.115 6.506 7.035 1.00 0.00 C ATOM 253 CD LYS A 20 -6.167 6.876 8.166 1.00 0.00 C ATOM 254 CE LYS A 20 -5.948 8.378 8.244 1.00 0.00 C ATOM 255 NZ LYS A 20 -4.998 8.734 9.320 1.00 0.00 N ATOM 0 H LYS A 20 -4.732 8.172 4.631 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.824 5.782 6.172 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.427 8.017 5.689 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.315 6.718 4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.084 6.976 7.203 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.279 5.428 7.035 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.571 6.517 9.112 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.210 6.375 8.018 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.569 8.741 7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.901 8.877 8.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.872 9.766 9.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.372 8.409 10.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.081 8.278 9.139 1.00 0.00 H new ATOM 269 N VAL A 21 -5.701 5.670 2.989 1.00 0.00 N ATOM 270 CA VAL A 21 -5.900 4.769 1.864 1.00 0.00 C ATOM 271 C VAL A 21 -4.661 3.912 1.662 1.00 0.00 C ATOM 272 O VAL A 21 -4.749 2.694 1.471 1.00 0.00 O ATOM 273 CB VAL A 21 -6.188 5.550 0.556 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.415 4.589 -0.599 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.386 6.467 0.730 1.00 0.00 C ATOM 0 H VAL A 21 -5.731 6.660 2.746 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.761 4.141 2.092 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.318 6.165 0.327 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.616 5.155 -1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.526 3.975 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.267 3.947 -0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.570 7.005 -0.200 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.264 5.874 0.986 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.185 7.181 1.529 1.00 0.00 H new ATOM 285 N ALA A 22 -3.513 4.562 1.716 1.00 0.00 N ATOM 286 CA ALA A 22 -2.237 3.905 1.548 1.00 0.00 C ATOM 287 C ALA A 22 -2.042 2.794 2.572 1.00 0.00 C ATOM 288 O ALA A 22 -1.815 1.642 2.208 1.00 0.00 O ATOM 289 CB ALA A 22 -1.114 4.928 1.658 1.00 0.00 C ATOM 0 H ALA A 22 -3.443 5.566 1.879 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.217 3.448 0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.153 4.429 1.531 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.235 5.685 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.149 5.403 2.639 1.00 0.00 H new ATOM 295 N GLN A 23 -2.150 3.143 3.851 1.00 0.00 N ATOM 296 CA GLN A 23 -1.930 2.182 4.921 1.00 0.00 C ATOM 297 C GLN A 23 -2.929 1.026 4.848 1.00 0.00 C ATOM 298 O GLN A 23 -2.559 -0.126 5.038 1.00 0.00 O ATOM 299 CB GLN A 23 -1.976 2.865 6.297 1.00 0.00 C ATOM 300 CG GLN A 23 -3.370 3.140 6.824 1.00 0.00 C ATOM 301 CD GLN A 23 -3.358 3.982 8.078 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.399 5.206 8.018 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.297 3.335 9.222 1.00 0.00 N ATOM 0 H GLN A 23 -2.388 4.083 4.169 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.932 1.764 4.787 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.448 2.238 7.016 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.433 3.808 6.237 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.952 3.648 6.055 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.870 2.194 7.030 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.264 2.316 9.230 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.282 3.853 10.101 1.00 0.00 H new ATOM 312 N ALA A 24 -4.185 1.340 4.534 1.00 0.00 N ATOM 313 CA ALA A 24 -5.231 0.328 4.446 1.00 0.00 C ATOM 314 C ALA A 24 -4.915 -0.674 3.354 1.00 0.00 C ATOM 315 O ALA A 24 -4.947 -1.894 3.578 1.00 0.00 O ATOM 316 CB ALA A 24 -6.575 0.990 4.177 1.00 0.00 C ATOM 0 H ALA A 24 -4.501 2.289 4.336 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.280 -0.203 5.397 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.350 0.227 4.113 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.810 1.679 4.988 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.528 1.539 3.237 1.00 0.00 H new ATOM 322 N ALA A 25 -4.595 -0.159 2.179 1.00 0.00 N ATOM 323 CA ALA A 25 -4.262 -0.991 1.041 1.00 0.00 C ATOM 324 C ALA A 25 -2.991 -1.780 1.309 1.00 0.00 C ATOM 325 O ALA A 25 -2.850 -2.913 0.864 1.00 0.00 O ATOM 326 CB ALA A 25 -4.107 -0.140 -0.211 1.00 0.00 C ATOM 0 H ALA A 25 -4.559 0.843 1.990 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.076 -1.698 0.881 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.857 -0.780 -1.057 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.042 0.382 -0.414 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.311 0.589 -0.059 1.00 0.00 H new ATOM 332 N CYS A 26 -2.086 -1.185 2.074 1.00 0.00 N ATOM 333 CA CYS A 26 -0.807 -1.794 2.362 1.00 0.00 C ATOM 334 C CYS A 26 -0.956 -2.949 3.349 1.00 0.00 C ATOM 335 O CYS A 26 -0.569 -4.078 3.058 1.00 0.00 O ATOM 336 CB CYS A 26 0.157 -0.744 2.921 1.00 0.00 C ATOM 337 SG CYS A 26 1.868 -1.322 3.087 1.00 0.00 S ATOM 0 H CYS A 26 -2.222 -0.272 2.507 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.403 -2.195 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.142 0.130 2.270 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.202 -0.420 3.898 1.00 0.00 H new ATOM 342 N ILE A 27 -1.559 -2.665 4.503 1.00 0.00 N ATOM 343 CA ILE A 27 -1.739 -3.664 5.550 1.00 0.00 C ATOM 344 C ILE A 27 -2.474 -4.893 5.022 1.00 0.00 C ATOM 345 O ILE A 27 -1.994 -6.021 5.172 1.00 0.00 O ATOM 346 CB ILE A 27 -2.528 -3.083 6.753 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.781 -1.894 7.367 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.769 -4.160 7.806 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.593 -1.114 8.374 1.00 0.00 C ATOM 0 H ILE A 27 -1.932 -1.745 4.735 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.743 -3.956 5.882 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.494 -2.732 6.389 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.874 -2.258 7.850 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.469 -1.222 6.568 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.324 -3.734 8.642 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.344 -4.976 7.367 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.812 -4.541 8.162 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.996 -0.289 8.763 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.487 -0.718 7.892 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.883 -1.770 9.194 1.00 0.00 H new ATOM 361 N SER A 28 -3.620 -4.674 4.386 1.00 0.00 N ATOM 362 CA SER A 28 -4.413 -5.775 3.862 1.00 0.00 C ATOM 363 C SER A 28 -3.633 -6.575 2.812 1.00 0.00 C ATOM 364 O SER A 28 -3.647 -7.811 2.821 1.00 0.00 O ATOM 365 CB SER A 28 -5.741 -5.262 3.297 1.00 0.00 C ATOM 366 OG SER A 28 -5.534 -4.205 2.367 1.00 0.00 O ATOM 0 H SER A 28 -4.017 -3.749 4.223 1.00 0.00 H new ATOM 0 HA SER A 28 -4.635 -6.453 4.686 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.271 -6.080 2.809 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.375 -4.913 4.112 1.00 0.00 H new ATOM 0 HG SER A 28 -5.657 -3.344 2.818 1.00 0.00 H new ATOM 372 N SER A 29 -2.936 -5.867 1.926 1.00 0.00 N ATOM 373 CA SER A 29 -2.149 -6.504 0.886 1.00 0.00 C ATOM 374 C SER A 29 -1.039 -7.357 1.502 1.00 0.00 C ATOM 375 O SER A 29 -0.729 -8.450 1.009 1.00 0.00 O ATOM 376 CB SER A 29 -1.548 -5.449 -0.050 1.00 0.00 C ATOM 377 OG SER A 29 -1.059 -6.036 -1.244 1.00 0.00 O ATOM 0 H SER A 29 -2.904 -4.848 1.912 1.00 0.00 H new ATOM 0 HA SER A 29 -2.805 -7.153 0.306 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.304 -4.703 -0.293 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.738 -4.928 0.459 1.00 0.00 H new ATOM 0 HG SER A 29 -0.683 -5.339 -1.821 1.00 0.00 H new ATOM 383 N CYS A 30 -0.450 -6.855 2.585 1.00 0.00 N ATOM 384 CA CYS A 30 0.620 -7.545 3.261 1.00 0.00 C ATOM 385 C CYS A 30 0.122 -8.834 3.891 1.00 0.00 C ATOM 386 O CYS A 30 0.692 -9.899 3.673 1.00 0.00 O ATOM 387 CB CYS A 30 1.261 -6.639 4.309 1.00 0.00 C ATOM 388 SG CYS A 30 2.178 -5.226 3.609 1.00 0.00 S ATOM 0 H CYS A 30 -0.707 -5.963 3.008 1.00 0.00 H new ATOM 0 HA CYS A 30 1.379 -7.806 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.483 -6.261 4.972 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.940 -7.233 4.921 1.00 0.00 H new ATOM 393 N LYS A 31 -0.957 -8.739 4.647 1.00 0.00 N ATOM 394 CA LYS A 31 -1.523 -9.896 5.329 1.00 0.00 C ATOM 395 C LYS A 31 -1.879 -10.984 4.339 1.00 0.00 C ATOM 396 O LYS A 31 -1.610 -12.166 4.570 1.00 0.00 O ATOM 397 CB LYS A 31 -2.759 -9.474 6.107 1.00 0.00 C ATOM 398 CG LYS A 31 -2.481 -8.425 7.171 1.00 0.00 C ATOM 399 CD LYS A 31 -3.712 -7.577 7.480 1.00 0.00 C ATOM 400 CE LYS A 31 -4.789 -8.328 8.268 1.00 0.00 C ATOM 401 NZ LYS A 31 -5.427 -9.426 7.492 1.00 0.00 N ATOM 0 H LYS A 31 -1.464 -7.868 4.807 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.778 -10.294 6.018 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.501 -9.084 5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.197 -10.352 6.581 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.142 -8.916 8.083 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.670 -7.777 6.837 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.405 -6.698 8.047 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.141 -7.219 6.544 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.345 -8.742 9.173 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.557 -7.622 8.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.432 -9.497 7.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.346 -9.225 6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.950 -10.325 7.706 1.00 0.00 H new ATOM 415 N PHE A 32 -2.458 -10.574 3.226 1.00 0.00 N ATOM 416 CA PHE A 32 -2.866 -11.490 2.179 1.00 0.00 C ATOM 417 C PHE A 32 -1.682 -12.275 1.623 1.00 0.00 C ATOM 418 O PHE A 32 -1.807 -13.457 1.312 1.00 0.00 O ATOM 419 CB PHE A 32 -3.534 -10.718 1.055 1.00 0.00 C ATOM 420 CG PHE A 32 -4.752 -11.391 0.516 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.990 -11.128 1.064 1.00 0.00 C ATOM 422 CD2 PHE A 32 -4.662 -12.286 -0.536 1.00 0.00 C ATOM 423 CE1 PHE A 32 -7.123 -11.744 0.576 1.00 0.00 C ATOM 424 CE2 PHE A 32 -5.790 -12.907 -1.031 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.025 -12.637 -0.474 1.00 0.00 C ATOM 0 H PHE A 32 -2.659 -9.595 3.023 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.568 -12.201 2.614 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -3.806 -9.726 1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.818 -10.577 0.246 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.073 -10.431 1.885 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.698 -12.500 -0.974 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.086 -11.529 1.014 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.708 -13.603 -1.853 1.00 0.00 H new ATOM 0 HZ PHE A 32 -7.910 -13.122 -0.858 1.00 0.00 H new ATOM 435 N GLN A 33 -0.530 -11.626 1.530 1.00 0.00 N ATOM 436 CA GLN A 33 0.654 -12.253 0.953 1.00 0.00 C ATOM 437 C GLN A 33 1.526 -12.880 2.032 1.00 0.00 C ATOM 438 O GLN A 33 2.728 -13.071 1.844 1.00 0.00 O ATOM 439 CB GLN A 33 1.458 -11.237 0.137 1.00 0.00 C ATOM 440 CG GLN A 33 1.984 -10.069 0.943 1.00 0.00 C ATOM 441 CD GLN A 33 2.776 -9.096 0.107 1.00 0.00 C ATOM 442 OE1 GLN A 33 3.990 -9.241 -0.054 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.106 -8.091 -0.420 1.00 0.00 N ATOM 0 H GLN A 33 -0.389 -10.667 1.846 1.00 0.00 H new ATOM 0 HA GLN A 33 0.320 -13.048 0.286 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.299 -11.748 -0.331 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.829 -10.855 -0.667 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.147 -9.546 1.407 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.613 -10.444 1.751 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.102 -8.009 -0.262 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.592 -7.395 -0.986 1.00 0.00 H new ATOM 452 N ASN A 34 0.896 -13.193 3.163 1.00 0.00 N ATOM 453 CA ASN A 34 1.555 -13.866 4.286 1.00 0.00 C ATOM 454 C ASN A 34 2.538 -12.934 5.001 1.00 0.00 C ATOM 455 O ASN A 34 3.683 -13.295 5.282 1.00 0.00 O ATOM 456 CB ASN A 34 2.255 -15.156 3.822 1.00 0.00 C ATOM 457 CG ASN A 34 2.746 -16.013 4.979 1.00 0.00 C ATOM 458 OD1 ASN A 34 2.144 -16.039 6.049 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.844 -16.713 4.770 1.00 0.00 N ATOM 0 H ASN A 34 -0.089 -12.987 3.329 1.00 0.00 H new ATOM 0 HA ASN A 34 0.782 -14.140 5.004 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.564 -15.739 3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.100 -14.896 3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.222 -17.303 5.512 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.315 -16.665 3.867 1.00 0.00 H new ATOM 466 N CYS A 35 2.093 -11.728 5.262 1.00 0.00 N ATOM 467 CA CYS A 35 2.866 -10.791 6.044 1.00 0.00 C ATOM 468 C CYS A 35 2.057 -10.346 7.249 1.00 0.00 C ATOM 469 O CYS A 35 0.855 -10.115 7.147 1.00 0.00 O ATOM 470 CB CYS A 35 3.297 -9.591 5.204 1.00 0.00 C ATOM 471 SG CYS A 35 4.552 -9.970 3.934 1.00 0.00 S ATOM 0 H CYS A 35 1.193 -11.370 4.942 1.00 0.00 H new ATOM 0 HA CYS A 35 3.773 -11.288 6.388 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.418 -9.171 4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.691 -8.821 5.868 1.00 0.00 H new ATOM 0 HG CYS A 35 4.542 -9.042 3.023 1.00 0.00 H new ATOM 476 N GLY A 36 2.712 -10.267 8.389 1.00 0.00 N ATOM 477 CA GLY A 36 2.037 -9.894 9.620 1.00 0.00 C ATOM 478 C GLY A 36 1.436 -8.504 9.581 1.00 0.00 C ATOM 479 O GLY A 36 0.334 -8.289 10.076 1.00 0.00 O ATOM 0 H GLY A 36 3.709 -10.455 8.491 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.248 -10.617 9.826 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.746 -9.952 10.446 1.00 0.00 H new ATOM 483 N THR A 37 2.146 -7.568 8.994 1.00 0.00 N ATOM 484 CA THR A 37 1.663 -6.209 8.931 1.00 0.00 C ATOM 485 C THR A 37 2.282 -5.464 7.755 1.00 0.00 C ATOM 486 O THR A 37 3.179 -5.987 7.078 1.00 0.00 O ATOM 487 CB THR A 37 1.962 -5.463 10.263 1.00 0.00 C ATOM 488 OG1 THR A 37 1.328 -4.175 10.280 1.00 0.00 O ATOM 489 CG2 THR A 37 3.461 -5.301 10.474 1.00 0.00 C ATOM 0 H THR A 37 3.054 -7.722 8.556 1.00 0.00 H new ATOM 0 HA THR A 37 0.584 -6.240 8.783 1.00 0.00 H new ATOM 0 HB THR A 37 1.558 -6.066 11.076 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.429 -4.248 9.896 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.642 -4.776 11.412 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.931 -6.284 10.511 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.884 -4.727 9.650 1.00 0.00 H new ATOM 497 N GLY A 38 1.800 -4.260 7.517 1.00 0.00 N ATOM 498 CA GLY A 38 2.289 -3.462 6.432 1.00 0.00 C ATOM 499 C GLY A 38 2.195 -1.993 6.737 1.00 0.00 C ATOM 500 O GLY A 38 1.299 -1.565 7.462 1.00 0.00 O ATOM 0 H GLY A 38 1.065 -3.819 8.070 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.326 -3.725 6.225 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.718 -3.684 5.531 1.00 0.00 H new ATOM 504 N HIS A 39 3.119 -1.224 6.213 1.00 0.00 N ATOM 505 CA HIS A 39 3.096 0.209 6.392 1.00 0.00 C ATOM 506 C HIS A 39 3.737 0.882 5.198 1.00 0.00 C ATOM 507 O HIS A 39 4.603 0.307 4.541 1.00 0.00 O ATOM 508 CB HIS A 39 3.773 0.643 7.719 1.00 0.00 C ATOM 509 CG HIS A 39 5.279 0.604 7.726 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.006 -0.442 8.248 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.188 1.513 7.306 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.291 -0.173 8.151 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.428 1.004 7.582 1.00 0.00 N ATOM 0 H HIS A 39 3.901 -1.569 5.656 1.00 0.00 H new ATOM 0 HA HIS A 39 2.056 0.527 6.461 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.453 1.658 7.954 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.407 0.000 8.520 1.00 0.00 H new ATOM 0 HD2 HIS A 39 5.975 2.464 6.840 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.096 -0.811 8.483 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.316 1.464 7.379 1.00 0.00 H new ATOM 522 N CYS A 40 3.327 2.080 4.924 1.00 0.00 N ATOM 523 CA CYS A 40 3.847 2.798 3.793 1.00 0.00 C ATOM 524 C CYS A 40 5.125 3.509 4.162 1.00 0.00 C ATOM 525 O CYS A 40 5.167 4.266 5.130 1.00 0.00 O ATOM 526 CB CYS A 40 2.817 3.777 3.284 1.00 0.00 C ATOM 527 SG CYS A 40 1.242 2.991 2.848 1.00 0.00 S ATOM 0 H CYS A 40 2.630 2.588 5.469 1.00 0.00 H new ATOM 0 HA CYS A 40 4.073 2.088 2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.639 4.536 4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.214 4.291 2.409 1.00 0.00 H new ATOM 532 N GLU A 41 6.162 3.266 3.400 1.00 0.00 N ATOM 533 CA GLU A 41 7.441 3.854 3.671 1.00 0.00 C ATOM 534 C GLU A 41 8.099 4.241 2.358 1.00 0.00 C ATOM 535 O GLU A 41 7.924 3.562 1.348 1.00 0.00 O ATOM 536 CB GLU A 41 8.298 2.850 4.440 1.00 0.00 C ATOM 537 CG GLU A 41 9.492 3.447 5.148 1.00 0.00 C ATOM 538 CD GLU A 41 10.174 2.445 6.042 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.721 2.264 7.193 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.154 1.822 5.602 1.00 0.00 O ATOM 0 H GLU A 41 6.140 2.659 2.581 1.00 0.00 H new ATOM 0 HA GLU A 41 7.328 4.752 4.279 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.671 2.347 5.176 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.649 2.087 3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.203 3.818 4.410 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.171 4.304 5.741 1.00 0.00 H new ATOM 547 N ARG A 42 8.833 5.326 2.356 1.00 0.00 N ATOM 548 CA ARG A 42 9.488 5.766 1.153 1.00 0.00 C ATOM 549 C ARG A 42 10.839 5.138 1.043 1.00 0.00 C ATOM 550 O ARG A 42 11.661 5.235 1.950 1.00 0.00 O ATOM 551 CB ARG A 42 9.606 7.283 1.091 1.00 0.00 C ATOM 552 CG ARG A 42 8.285 7.989 0.882 1.00 0.00 C ATOM 553 CD ARG A 42 8.467 9.490 0.728 1.00 0.00 C ATOM 554 NE ARG A 42 9.063 9.849 -0.566 1.00 0.00 N ATOM 555 CZ ARG A 42 9.280 11.116 -0.968 1.00 0.00 C ATOM 556 NH1 ARG A 42 8.982 12.134 -0.168 1.00 0.00 N ATOM 557 NH2 ARG A 42 9.791 11.357 -2.169 1.00 0.00 N ATOM 0 H ARG A 42 8.991 5.918 3.172 1.00 0.00 H new ATOM 0 HA ARG A 42 8.873 5.451 0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.057 7.641 2.017 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.284 7.553 0.281 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.795 7.589 -0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.627 7.787 1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.500 9.983 0.830 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.101 9.862 1.533 1.00 0.00 H new ATOM 0 HE ARG A 42 9.328 9.093 -1.198 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.587 11.958 0.756 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.148 13.092 -0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.021 10.582 -2.791 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.954 12.318 -2.470 1.00 0.00 H new ATOM 571 N ARG A 43 11.057 4.470 -0.050 1.00 0.00 N ATOM 572 CA ARG A 43 12.314 3.819 -0.308 1.00 0.00 C ATOM 573 C ARG A 43 12.954 4.438 -1.523 1.00 0.00 C ATOM 574 O ARG A 43 12.442 4.312 -2.637 1.00 0.00 O ATOM 575 CB ARG A 43 12.111 2.314 -0.500 1.00 0.00 C ATOM 576 CG ARG A 43 11.588 1.606 0.744 1.00 0.00 C ATOM 577 CD ARG A 43 12.508 1.849 1.934 1.00 0.00 C ATOM 578 NE ARG A 43 12.083 1.130 3.132 1.00 0.00 N ATOM 579 CZ ARG A 43 12.402 -0.131 3.409 1.00 0.00 C ATOM 580 NH1 ARG A 43 13.110 -0.851 2.544 1.00 0.00 N ATOM 581 NH2 ARG A 43 12.017 -0.662 4.558 1.00 0.00 N ATOM 0 H ARG A 43 10.367 4.359 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 43 12.975 3.955 0.548 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.413 2.152 -1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.059 1.862 -0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.585 1.963 0.976 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.509 0.536 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.521 1.544 1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 43 12.542 2.917 2.149 1.00 0.00 H new ATOM 0 HE ARG A 43 11.501 1.630 3.804 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.412 -0.437 1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 43 13.351 -1.818 2.762 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.480 -0.105 5.223 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.257 -1.628 4.779 1.00 0.00 H new ATOM 595 N GLY A 44 14.066 5.113 -1.307 1.00 0.00 N ATOM 596 CA GLY A 44 14.713 5.832 -2.379 1.00 0.00 C ATOM 597 C GLY A 44 13.799 6.895 -2.959 1.00 0.00 C ATOM 598 O GLY A 44 13.715 7.056 -4.175 1.00 0.00 O ATOM 0 H GLY A 44 14.535 5.177 -0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.626 6.297 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.006 5.134 -3.163 1.00 0.00 H new ATOM 602 N GLY A 45 13.106 7.618 -2.080 1.00 0.00 N ATOM 603 CA GLY A 45 12.164 8.638 -2.515 1.00 0.00 C ATOM 604 C GLY A 45 10.878 8.064 -3.082 1.00 0.00 C ATOM 605 O GLY A 45 9.951 8.803 -3.399 1.00 0.00 O ATOM 0 H GLY A 45 13.181 7.514 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.924 9.285 -1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.639 9.263 -3.271 1.00 0.00 H new ATOM 609 N ARG A 46 10.814 6.759 -3.184 1.00 0.00 N ATOM 610 CA ARG A 46 9.657 6.098 -3.768 1.00 0.00 C ATOM 611 C ARG A 46 8.730 5.550 -2.693 1.00 0.00 C ATOM 612 O ARG A 46 9.092 4.622 -1.972 1.00 0.00 O ATOM 613 CB ARG A 46 10.093 4.989 -4.720 1.00 0.00 C ATOM 614 CG ARG A 46 10.914 5.477 -5.914 1.00 0.00 C ATOM 615 CD ARG A 46 10.087 6.343 -6.870 1.00 0.00 C ATOM 616 NE ARG A 46 9.852 7.692 -6.346 1.00 0.00 N ATOM 617 CZ ARG A 46 8.800 8.457 -6.660 1.00 0.00 C ATOM 618 NH1 ARG A 46 7.878 8.015 -7.510 1.00 0.00 N ATOM 619 NH2 ARG A 46 8.678 9.665 -6.128 1.00 0.00 N ATOM 0 H ARG A 46 11.549 6.125 -2.871 1.00 0.00 H new ATOM 0 HA ARG A 46 9.101 6.843 -4.337 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.680 4.258 -4.164 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.207 4.473 -5.089 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.769 6.050 -5.555 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.311 4.618 -6.455 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.602 6.414 -7.828 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.129 5.858 -7.058 1.00 0.00 H new ATOM 0 HE ARG A 46 10.539 8.074 -5.696 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.971 7.088 -7.926 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.078 8.602 -7.746 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.386 10.011 -5.480 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.876 10.249 -6.367 1.00 0.00 H new ATOM 633 N PRO A 47 7.526 6.128 -2.554 1.00 0.00 N ATOM 634 CA PRO A 47 6.543 5.669 -1.573 1.00 0.00 C ATOM 635 C PRO A 47 6.091 4.243 -1.862 1.00 0.00 C ATOM 636 O PRO A 47 5.342 3.993 -2.797 1.00 0.00 O ATOM 637 CB PRO A 47 5.383 6.653 -1.727 1.00 0.00 C ATOM 638 CG PRO A 47 5.550 7.242 -3.084 1.00 0.00 C ATOM 639 CD PRO A 47 7.023 7.264 -3.348 1.00 0.00 C ATOM 0 HA PRO A 47 6.947 5.646 -0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.422 6.147 -1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.415 7.423 -0.956 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.028 6.647 -3.834 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.131 8.247 -3.127 1.00 0.00 H new ATOM 0 HD2 PRO A 47 7.244 7.143 -4.409 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.474 8.205 -3.034 1.00 0.00 H new ATOM 647 N THR A 48 6.561 3.324 -1.059 1.00 0.00 N ATOM 648 CA THR A 48 6.289 1.925 -1.262 1.00 0.00 C ATOM 649 C THR A 48 5.554 1.334 -0.057 1.00 0.00 C ATOM 650 O THR A 48 5.614 1.875 1.051 1.00 0.00 O ATOM 651 CB THR A 48 7.618 1.156 -1.489 1.00 0.00 C ATOM 652 OG1 THR A 48 8.377 1.800 -2.523 1.00 0.00 O ATOM 653 CG2 THR A 48 7.365 -0.292 -1.886 1.00 0.00 C ATOM 0 H THR A 48 7.143 3.525 -0.246 1.00 0.00 H new ATOM 0 HA THR A 48 5.654 1.824 -2.142 1.00 0.00 H new ATOM 0 HB THR A 48 8.173 1.164 -0.551 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.663 2.686 -2.216 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.318 -0.800 -2.037 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.807 -0.794 -1.095 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.789 -0.320 -2.811 1.00 0.00 H new ATOM 661 N CYS A 49 4.848 0.255 -0.288 1.00 0.00 N ATOM 662 CA CYS A 49 4.179 -0.462 0.765 1.00 0.00 C ATOM 663 C CYS A 49 5.117 -1.532 1.276 1.00 0.00 C ATOM 664 O CYS A 49 5.348 -2.536 0.603 1.00 0.00 O ATOM 665 CB CYS A 49 2.894 -1.106 0.242 1.00 0.00 C ATOM 666 SG CYS A 49 2.168 -2.341 1.367 1.00 0.00 S ATOM 0 H CYS A 49 4.722 -0.151 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 49 3.912 0.226 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.158 -0.324 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.103 -1.582 -0.716 1.00 0.00 H new ATOM 671 N VAL A 50 5.691 -1.313 2.440 1.00 0.00 N ATOM 672 CA VAL A 50 6.631 -2.259 2.973 1.00 0.00 C ATOM 673 C VAL A 50 5.980 -3.105 4.058 1.00 0.00 C ATOM 674 O VAL A 50 5.366 -2.584 5.000 1.00 0.00 O ATOM 675 CB VAL A 50 7.928 -1.579 3.497 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.577 -0.749 2.398 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.651 -0.714 4.709 1.00 0.00 C ATOM 0 H VAL A 50 5.522 -0.495 3.026 1.00 0.00 H new ATOM 0 HA VAL A 50 6.931 -2.912 2.153 1.00 0.00 H new ATOM 0 HB VAL A 50 8.615 -2.370 3.798 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.483 -0.281 2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.831 -1.394 1.557 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.882 0.023 2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.580 -0.255 5.048 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.936 0.065 4.444 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.238 -1.329 5.508 1.00 0.00 H new ATOM 687 N CYS A 51 6.083 -4.397 3.906 1.00 0.00 N ATOM 688 CA CYS A 51 5.474 -5.312 4.837 1.00 0.00 C ATOM 689 C CYS A 51 6.475 -5.789 5.873 1.00 0.00 C ATOM 690 O CYS A 51 7.691 -5.744 5.656 1.00 0.00 O ATOM 691 CB CYS A 51 4.887 -6.508 4.095 1.00 0.00 C ATOM 692 SG CYS A 51 3.786 -6.074 2.708 1.00 0.00 S ATOM 0 H CYS A 51 6.587 -4.844 3.140 1.00 0.00 H new ATOM 0 HA CYS A 51 4.674 -4.781 5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.705 -7.120 3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.332 -7.122 4.804 1.00 0.00 H new ATOM 697 N SER A 52 5.962 -6.233 6.995 1.00 0.00 N ATOM 698 CA SER A 52 6.775 -6.754 8.066 1.00 0.00 C ATOM 699 C SER A 52 6.169 -8.061 8.566 1.00 0.00 C ATOM 700 O SER A 52 4.977 -8.322 8.326 1.00 0.00 O ATOM 701 CB SER A 52 6.868 -5.729 9.196 1.00 0.00 C ATOM 702 OG SER A 52 7.338 -4.482 8.706 1.00 0.00 O ATOM 0 H SER A 52 4.961 -6.243 7.191 1.00 0.00 H new ATOM 0 HA SER A 52 7.784 -6.950 7.702 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.889 -5.598 9.657 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.539 -6.096 9.972 1.00 0.00 H new ATOM 0 HG SER A 52 7.389 -3.839 9.444 1.00 0.00 H new