USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 297 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 29:sc= 0.719 USER MOD Single : A 16 THR OG1 : rot -97:sc= 0.522! USER MOD Single : A 18 GLN : amide:sc= 0.729 K(o=0.73,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= -0.246 USER MOD Single : A 58 THR OG1 : rot -16:sc= 0.643 USER MOD Single : A 59 TYR OH : rot 174:sc= 0.354 USER MOD ----------------------------------------------------------------- ATOM 83 N GLU A 6 10.609 -6.872 2.733 1.00 0.00 N ATOM 84 CA GLU A 6 11.029 -7.233 1.347 1.00 0.00 C ATOM 85 C GLU A 6 10.738 -6.046 0.403 1.00 0.00 C ATOM 86 O GLU A 6 10.413 -4.964 0.852 1.00 0.00 O ATOM 87 CB GLU A 6 10.234 -8.524 0.895 1.00 0.00 C ATOM 88 CG GLU A 6 8.998 -8.818 1.813 1.00 0.00 C ATOM 89 CD GLU A 6 8.147 -7.550 2.013 1.00 0.00 C ATOM 90 OE1 GLU A 6 7.686 -7.003 1.032 1.00 0.00 O ATOM 91 OE2 GLU A 6 8.016 -7.189 3.169 1.00 0.00 O ATOM 0 HA GLU A 6 12.097 -7.447 1.312 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.897 -8.398 -0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 6 10.905 -9.383 0.908 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.388 -9.604 1.367 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.338 -9.189 2.780 1.00 0.00 H new ATOM 98 N THR A 7 10.882 -6.305 -0.868 1.00 0.00 N ATOM 99 CA THR A 7 10.651 -5.311 -1.959 1.00 0.00 C ATOM 100 C THR A 7 10.062 -6.168 -3.073 1.00 0.00 C ATOM 101 O THR A 7 10.660 -7.191 -3.356 1.00 0.00 O ATOM 102 CB THR A 7 12.000 -4.684 -2.413 1.00 0.00 C ATOM 103 OG1 THR A 7 12.888 -5.756 -2.730 1.00 0.00 O ATOM 104 CG2 THR A 7 12.696 -3.991 -1.255 1.00 0.00 C ATOM 0 H THR A 7 11.168 -7.221 -1.213 1.00 0.00 H new ATOM 0 HA THR A 7 10.010 -4.480 -1.664 1.00 0.00 H new ATOM 0 HB THR A 7 11.790 -3.997 -3.233 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.370 -6.533 -3.027 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.636 -3.562 -1.600 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.056 -3.199 -0.867 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.896 -4.715 -0.465 1.00 0.00 H new ATOM 112 N LEU A 8 8.971 -5.768 -3.660 1.00 0.00 N ATOM 113 CA LEU A 8 8.352 -6.579 -4.760 1.00 0.00 C ATOM 114 C LEU A 8 7.944 -5.549 -5.792 1.00 0.00 C ATOM 115 O LEU A 8 7.679 -4.426 -5.413 1.00 0.00 O ATOM 116 CB LEU A 8 7.060 -7.311 -4.348 1.00 0.00 C ATOM 117 CG LEU A 8 7.217 -8.163 -3.078 1.00 0.00 C ATOM 118 CD1 LEU A 8 6.999 -7.266 -1.878 1.00 0.00 C ATOM 119 CD2 LEU A 8 6.164 -9.280 -3.025 1.00 0.00 C ATOM 0 H LEU A 8 8.473 -4.909 -3.428 1.00 0.00 H new ATOM 0 HA LEU A 8 9.061 -7.340 -5.085 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.271 -6.576 -4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.737 -7.952 -5.169 1.00 0.00 H new ATOM 0 HG LEU A 8 8.211 -8.610 -3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.106 -7.849 -0.963 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.737 -6.464 -1.885 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.997 -6.838 -1.921 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.300 -9.866 -2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.167 -8.840 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.277 -9.928 -3.894 1.00 0.00 H new ATOM 131 N CYS A 9 7.874 -5.910 -7.046 1.00 0.00 N ATOM 132 CA CYS A 9 7.476 -4.873 -8.054 1.00 0.00 C ATOM 133 C CYS A 9 6.247 -5.178 -8.916 1.00 0.00 C ATOM 134 O CYS A 9 5.800 -6.299 -9.031 1.00 0.00 O ATOM 135 CB CYS A 9 8.657 -4.616 -8.987 1.00 0.00 C ATOM 136 SG CYS A 9 8.400 -3.268 -10.165 1.00 0.00 S ATOM 0 H CYS A 9 8.067 -6.843 -7.411 1.00 0.00 H new ATOM 0 HA CYS A 9 7.193 -4.009 -7.453 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.538 -4.393 -8.385 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.872 -5.530 -9.541 1.00 0.00 H new ATOM 141 N GLY A 10 5.730 -4.102 -9.459 1.00 0.00 N ATOM 142 CA GLY A 10 4.531 -4.067 -10.369 1.00 0.00 C ATOM 143 C GLY A 10 3.936 -5.429 -10.697 1.00 0.00 C ATOM 144 O GLY A 10 4.528 -6.192 -11.433 1.00 0.00 O ATOM 0 H GLY A 10 6.122 -3.175 -9.295 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.760 -3.452 -9.906 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.814 -3.576 -11.300 1.00 0.00 H new ATOM 148 N GLY A 11 2.784 -5.712 -10.155 1.00 0.00 N ATOM 149 CA GLY A 11 2.142 -7.030 -10.430 1.00 0.00 C ATOM 150 C GLY A 11 2.549 -7.914 -9.271 1.00 0.00 C ATOM 151 O GLY A 11 1.710 -8.405 -8.543 1.00 0.00 O ATOM 0 H GLY A 11 2.261 -5.092 -9.537 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.058 -6.935 -10.492 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.481 -7.444 -11.380 1.00 0.00 H new ATOM 155 N GLU A 12 3.833 -8.084 -9.108 1.00 0.00 N ATOM 156 CA GLU A 12 4.312 -8.937 -7.988 1.00 0.00 C ATOM 157 C GLU A 12 3.864 -8.292 -6.678 1.00 0.00 C ATOM 158 O GLU A 12 3.193 -8.932 -5.893 1.00 0.00 O ATOM 159 CB GLU A 12 5.841 -9.030 -8.022 1.00 0.00 C ATOM 160 CG GLU A 12 6.349 -9.934 -6.873 1.00 0.00 C ATOM 161 CD GLU A 12 7.874 -9.837 -6.756 1.00 0.00 C ATOM 162 OE1 GLU A 12 8.378 -8.732 -6.903 1.00 0.00 O ATOM 163 OE2 GLU A 12 8.439 -10.887 -6.520 1.00 0.00 O ATOM 0 H GLU A 12 4.561 -7.675 -9.694 1.00 0.00 H new ATOM 0 HA GLU A 12 3.901 -9.943 -8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.167 -9.432 -8.981 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.275 -8.034 -7.930 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.885 -9.634 -5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.056 -10.968 -7.058 1.00 0.00 H new ATOM 170 N LEU A 13 4.210 -7.047 -6.443 1.00 0.00 N ATOM 171 CA LEU A 13 3.761 -6.438 -5.145 1.00 0.00 C ATOM 172 C LEU A 13 2.240 -6.449 -5.004 1.00 0.00 C ATOM 173 O LEU A 13 1.755 -6.156 -3.932 1.00 0.00 O ATOM 174 CB LEU A 13 4.262 -4.948 -4.981 1.00 0.00 C ATOM 175 CG LEU A 13 3.549 -3.919 -5.878 1.00 0.00 C ATOM 176 CD1 LEU A 13 4.164 -2.541 -5.696 1.00 0.00 C ATOM 177 CD2 LEU A 13 3.736 -4.295 -7.287 1.00 0.00 C ATOM 0 H LEU A 13 4.758 -6.448 -7.060 1.00 0.00 H new ATOM 0 HA LEU A 13 4.205 -7.057 -4.365 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.135 -4.650 -3.940 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.331 -4.914 -5.194 1.00 0.00 H new ATOM 0 HG LEU A 13 2.494 -3.901 -5.606 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.649 -1.825 -6.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.065 -2.233 -4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.220 -2.575 -5.965 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.233 -3.570 -7.927 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.800 -4.309 -7.522 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.313 -5.285 -7.459 1.00 0.00 H new ATOM 189 N VAL A 14 1.500 -6.780 -6.035 1.00 0.00 N ATOM 190 CA VAL A 14 0.015 -6.787 -5.851 1.00 0.00 C ATOM 191 C VAL A 14 -0.220 -7.837 -4.745 1.00 0.00 C ATOM 192 O VAL A 14 -1.159 -7.747 -3.977 1.00 0.00 O ATOM 193 CB VAL A 14 -0.673 -7.198 -7.186 1.00 0.00 C ATOM 194 CG1 VAL A 14 -2.201 -7.318 -7.001 1.00 0.00 C ATOM 195 CG2 VAL A 14 -0.405 -6.103 -8.250 1.00 0.00 C ATOM 0 H VAL A 14 1.842 -7.036 -6.961 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.397 -5.815 -5.578 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.269 -8.160 -7.500 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.660 -7.606 -7.947 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.418 -8.074 -6.247 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -2.605 -6.358 -6.679 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.883 -6.383 -9.189 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.812 -5.153 -7.905 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.669 -6.003 -8.406 1.00 0.00 H new ATOM 205 N ASP A 15 0.662 -8.802 -4.693 1.00 0.00 N ATOM 206 CA ASP A 15 0.534 -9.870 -3.663 1.00 0.00 C ATOM 207 C ASP A 15 0.635 -9.302 -2.243 1.00 0.00 C ATOM 208 O ASP A 15 0.019 -9.828 -1.337 1.00 0.00 O ATOM 209 CB ASP A 15 1.646 -10.930 -3.837 1.00 0.00 C ATOM 210 CG ASP A 15 1.397 -12.083 -2.845 1.00 0.00 C ATOM 211 OD1 ASP A 15 0.273 -12.563 -2.841 1.00 0.00 O ATOM 212 OD2 ASP A 15 2.333 -12.427 -2.142 1.00 0.00 O ATOM 0 H ASP A 15 1.462 -8.895 -5.318 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.448 -10.323 -3.801 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.650 -11.307 -4.860 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.624 -10.483 -3.658 1.00 0.00 H new ATOM 217 N THR A 16 1.383 -8.240 -2.066 1.00 0.00 N ATOM 218 CA THR A 16 1.505 -7.677 -0.688 1.00 0.00 C ATOM 219 C THR A 16 0.127 -7.261 -0.198 1.00 0.00 C ATOM 220 O THR A 16 -0.401 -7.758 0.777 1.00 0.00 O ATOM 221 CB THR A 16 2.450 -6.472 -0.702 1.00 0.00 C ATOM 222 OG1 THR A 16 1.871 -5.499 -1.559 1.00 0.00 O ATOM 223 CG2 THR A 16 3.768 -6.798 -1.353 1.00 0.00 C ATOM 0 H THR A 16 1.901 -7.750 -2.795 1.00 0.00 H new ATOM 0 HA THR A 16 1.914 -8.431 -0.016 1.00 0.00 H new ATOM 0 HB THR A 16 2.600 -6.152 0.329 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.275 -5.565 -2.449 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.408 -5.915 -1.341 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.254 -7.606 -0.806 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.598 -7.109 -2.384 1.00 0.00 H new ATOM 231 N LEU A 17 -0.427 -6.334 -0.918 1.00 0.00 N ATOM 232 CA LEU A 17 -1.770 -5.808 -0.600 1.00 0.00 C ATOM 233 C LEU A 17 -2.711 -7.006 -0.587 1.00 0.00 C ATOM 234 O LEU A 17 -3.559 -7.118 0.272 1.00 0.00 O ATOM 235 CB LEU A 17 -2.239 -4.916 -1.657 1.00 0.00 C ATOM 236 CG LEU A 17 -1.230 -3.837 -2.077 1.00 0.00 C ATOM 237 CD1 LEU A 17 -1.805 -3.123 -3.241 1.00 0.00 C ATOM 238 CD2 LEU A 17 -1.161 -2.769 -1.055 1.00 0.00 C ATOM 0 H LEU A 17 0.010 -5.909 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.740 -5.267 0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.497 -5.514 -2.531 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.155 -4.428 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.268 -4.320 -2.249 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.114 -2.346 -3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.971 -3.829 -4.055 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.754 -2.668 -2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.442 -2.012 -1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.143 -2.311 -0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.847 -3.196 -0.103 1.00 0.00 H new ATOM 250 N GLN A 18 -2.530 -7.871 -1.555 1.00 0.00 N ATOM 251 CA GLN A 18 -3.407 -9.067 -1.619 1.00 0.00 C ATOM 252 C GLN A 18 -3.363 -9.775 -0.268 1.00 0.00 C ATOM 253 O GLN A 18 -4.368 -10.322 0.141 1.00 0.00 O ATOM 254 CB GLN A 18 -2.904 -10.011 -2.764 1.00 0.00 C ATOM 255 CG GLN A 18 -3.876 -11.193 -3.023 1.00 0.00 C ATOM 256 CD GLN A 18 -3.382 -12.052 -4.206 1.00 0.00 C ATOM 257 OE1 GLN A 18 -4.094 -12.269 -5.165 1.00 0.00 O ATOM 258 NE2 GLN A 18 -2.187 -12.565 -4.196 1.00 0.00 N ATOM 0 H GLN A 18 -1.825 -7.799 -2.288 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.436 -8.782 -1.835 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.785 -9.434 -3.681 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.921 -10.403 -2.503 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.955 -11.809 -2.127 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.874 -10.810 -3.236 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.567 -12.399 -3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.869 -13.133 -4.981 1.00 0.00 H new ATOM 267 N PHE A 19 -2.237 -9.764 0.400 1.00 0.00 N ATOM 268 CA PHE A 19 -2.240 -10.457 1.715 1.00 0.00 C ATOM 269 C PHE A 19 -2.607 -9.467 2.829 1.00 0.00 C ATOM 270 O PHE A 19 -3.317 -9.880 3.729 1.00 0.00 O ATOM 271 CB PHE A 19 -0.831 -11.114 1.995 1.00 0.00 C ATOM 272 CG PHE A 19 0.285 -10.162 2.480 1.00 0.00 C ATOM 273 CD1 PHE A 19 0.183 -9.492 3.691 1.00 0.00 C ATOM 274 CD2 PHE A 19 1.416 -9.964 1.713 1.00 0.00 C ATOM 275 CE1 PHE A 19 1.174 -8.646 4.127 1.00 0.00 C ATOM 276 CE2 PHE A 19 2.411 -9.113 2.156 1.00 0.00 C ATOM 277 CZ PHE A 19 2.293 -8.461 3.352 1.00 0.00 C ATOM 0 H PHE A 19 -1.361 -9.329 0.110 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.987 -11.250 1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.961 -11.897 2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.492 -11.600 1.080 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.694 -9.639 4.304 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.523 -10.474 0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.074 -8.131 5.071 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.292 -8.961 1.550 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.079 -7.801 3.687 1.00 0.00 H new ATOM 287 N VAL A 20 -2.152 -8.223 2.809 1.00 0.00 N ATOM 288 CA VAL A 20 -2.556 -7.349 3.916 1.00 0.00 C ATOM 289 C VAL A 20 -3.887 -6.640 3.672 1.00 0.00 C ATOM 290 O VAL A 20 -4.683 -6.612 4.593 1.00 0.00 O ATOM 291 CB VAL A 20 -1.381 -6.409 4.110 1.00 0.00 C ATOM 292 CG1 VAL A 20 -1.437 -5.137 3.272 1.00 0.00 C ATOM 293 CG2 VAL A 20 -1.227 -6.164 5.561 1.00 0.00 C ATOM 0 H VAL A 20 -1.547 -7.811 2.098 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.762 -7.913 4.825 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.483 -6.892 3.725 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.557 -4.527 3.477 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.459 -5.399 2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.335 -4.574 3.525 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.387 -5.490 5.729 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.139 -5.713 5.953 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.041 -7.109 6.072 1.00 0.00 H new ATOM 303 N CYS A 21 -4.142 -6.075 2.503 1.00 0.00 N ATOM 304 CA CYS A 21 -5.468 -5.410 2.334 1.00 0.00 C ATOM 305 C CYS A 21 -6.573 -6.420 2.720 1.00 0.00 C ATOM 306 O CYS A 21 -7.315 -6.257 3.674 1.00 0.00 O ATOM 307 CB CYS A 21 -5.626 -4.979 0.901 1.00 0.00 C ATOM 308 SG CYS A 21 -7.290 -4.416 0.473 1.00 0.00 S ATOM 0 H CYS A 21 -3.516 -6.049 1.698 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.542 -4.530 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.919 -4.175 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.359 -5.813 0.251 1.00 0.00 H new ATOM 313 N GLY A 22 -6.656 -7.461 1.937 1.00 0.00 N ATOM 314 CA GLY A 22 -7.661 -8.527 2.196 1.00 0.00 C ATOM 315 C GLY A 22 -8.993 -8.374 1.475 1.00 0.00 C ATOM 316 O GLY A 22 -9.137 -7.683 0.482 1.00 0.00 O ATOM 0 H GLY A 22 -6.064 -7.618 1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.226 -9.486 1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.853 -8.566 3.268 1.00 0.00 H new ATOM 320 N ASP A 23 -9.944 -9.062 2.051 1.00 0.00 N ATOM 321 CA ASP A 23 -11.343 -9.100 1.551 1.00 0.00 C ATOM 322 C ASP A 23 -12.050 -7.731 1.418 1.00 0.00 C ATOM 323 O ASP A 23 -12.860 -7.320 2.240 1.00 0.00 O ATOM 324 CB ASP A 23 -12.111 -10.047 2.504 1.00 0.00 C ATOM 325 CG ASP A 23 -13.509 -10.402 1.971 1.00 0.00 C ATOM 326 OD1 ASP A 23 -13.904 -9.880 0.940 1.00 0.00 O ATOM 327 OD2 ASP A 23 -14.101 -11.207 2.672 1.00 0.00 O ATOM 0 H ASP A 23 -9.795 -9.625 2.888 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.329 -9.455 0.521 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.535 -10.962 2.646 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.206 -9.576 3.482 1.00 0.00 H new ATOM 332 N ARG A 24 -11.655 -7.059 0.365 1.00 0.00 N ATOM 333 CA ARG A 24 -12.192 -5.723 -0.006 1.00 0.00 C ATOM 334 C ARG A 24 -11.465 -5.201 -1.243 1.00 0.00 C ATOM 335 O ARG A 24 -12.036 -4.519 -2.072 1.00 0.00 O ATOM 336 CB ARG A 24 -11.982 -4.746 1.125 1.00 0.00 C ATOM 337 CG ARG A 24 -10.494 -4.784 1.581 1.00 0.00 C ATOM 338 CD ARG A 24 -10.358 -5.349 2.986 1.00 0.00 C ATOM 339 NE ARG A 24 -11.421 -4.687 3.784 1.00 0.00 N ATOM 340 CZ ARG A 24 -11.842 -5.290 4.850 1.00 0.00 C ATOM 341 NH1 ARG A 24 -12.838 -6.120 4.709 1.00 0.00 N ATOM 342 NH2 ARG A 24 -11.223 -5.012 5.960 1.00 0.00 N ATOM 0 H ARG A 24 -10.946 -7.406 -0.281 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.258 -5.822 -0.212 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.248 -3.739 0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.635 -4.996 1.961 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.914 -5.391 0.886 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.077 -3.778 1.550 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.483 -6.432 2.987 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.371 -5.142 3.399 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.807 -3.786 3.502 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.250 -6.270 3.788 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.205 -6.619 5.520 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.448 -4.348 5.960 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.512 -5.458 6.831 1.00 0.00 H new ATOM 356 N GLY A 25 -10.205 -5.542 -1.331 1.00 0.00 N ATOM 357 CA GLY A 25 -9.395 -5.084 -2.490 1.00 0.00 C ATOM 358 C GLY A 25 -8.761 -3.724 -2.144 1.00 0.00 C ATOM 359 O GLY A 25 -9.268 -2.979 -1.329 1.00 0.00 O ATOM 0 H GLY A 25 -9.707 -6.116 -0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.620 -5.814 -2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.022 -4.994 -3.377 1.00 0.00 H new ATOM 363 N PHE A 26 -7.653 -3.438 -2.772 1.00 0.00 N ATOM 364 CA PHE A 26 -6.898 -2.153 -2.550 1.00 0.00 C ATOM 365 C PHE A 26 -7.109 -1.267 -3.755 1.00 0.00 C ATOM 366 O PHE A 26 -7.621 -1.731 -4.757 1.00 0.00 O ATOM 367 CB PHE A 26 -5.399 -2.445 -2.380 1.00 0.00 C ATOM 368 CG PHE A 26 -5.093 -3.759 -3.067 1.00 0.00 C ATOM 369 CD1 PHE A 26 -5.387 -4.917 -2.396 1.00 0.00 C ATOM 370 CD2 PHE A 26 -4.546 -3.819 -4.316 1.00 0.00 C ATOM 371 CE1 PHE A 26 -5.142 -6.137 -2.946 1.00 0.00 C ATOM 372 CE2 PHE A 26 -4.298 -5.038 -4.882 1.00 0.00 C ATOM 373 CZ PHE A 26 -4.590 -6.208 -4.206 1.00 0.00 C ATOM 0 H PHE A 26 -7.219 -4.059 -3.455 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.260 -1.660 -1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -4.804 -1.642 -2.814 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -5.140 -2.499 -1.323 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.823 -4.860 -1.409 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.311 -2.911 -4.852 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.378 -7.039 -2.401 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.868 -5.088 -5.871 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.388 -7.167 -4.661 1.00 0.00 H new ATOM 383 N TYR A 27 -6.711 -0.030 -3.648 1.00 0.00 N ATOM 384 CA TYR A 27 -6.917 0.869 -4.832 1.00 0.00 C ATOM 385 C TYR A 27 -5.665 1.256 -5.605 1.00 0.00 C ATOM 386 O TYR A 27 -5.817 1.623 -6.752 1.00 0.00 O ATOM 387 CB TYR A 27 -7.668 2.157 -4.358 1.00 0.00 C ATOM 388 CG TYR A 27 -9.203 1.957 -4.195 1.00 0.00 C ATOM 389 CD1 TYR A 27 -9.867 0.757 -4.445 1.00 0.00 C ATOM 390 CD2 TYR A 27 -9.962 3.042 -3.788 1.00 0.00 C ATOM 391 CE1 TYR A 27 -11.239 0.661 -4.290 1.00 0.00 C ATOM 392 CE2 TYR A 27 -11.330 2.939 -3.636 1.00 0.00 C ATOM 393 CZ TYR A 27 -11.973 1.750 -3.886 1.00 0.00 C ATOM 394 OH TYR A 27 -13.338 1.647 -3.744 1.00 0.00 O ATOM 0 H TYR A 27 -6.269 0.391 -2.831 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.502 0.286 -5.543 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.249 2.482 -3.406 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.488 2.958 -5.076 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.304 -0.108 -4.763 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.475 3.985 -3.586 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.736 -0.277 -4.488 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.900 3.800 -3.318 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.702 2.508 -3.451 1.00 0.00 H new ATOM 635 N ILE A 42 1.468 2.970 -4.945 1.00 0.00 N ATOM 636 CA ILE A 42 2.125 1.638 -5.086 1.00 0.00 C ATOM 637 C ILE A 42 3.376 1.701 -6.008 1.00 0.00 C ATOM 638 O ILE A 42 3.736 2.752 -6.492 1.00 0.00 O ATOM 639 CB ILE A 42 0.969 0.740 -5.600 1.00 0.00 C ATOM 640 CG1 ILE A 42 -0.062 0.482 -4.484 1.00 0.00 C ATOM 641 CG2 ILE A 42 1.403 -0.573 -6.177 1.00 0.00 C ATOM 642 CD1 ILE A 42 0.586 -0.217 -3.269 1.00 0.00 C ATOM 0 HA ILE A 42 2.549 1.243 -4.163 1.00 0.00 H new ATOM 0 HB ILE A 42 0.523 1.307 -6.417 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.504 1.427 -4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.873 -0.135 -4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.528 -1.131 -6.509 1.00 0.00 H new ATOM 0 HG22 ILE A 42 2.065 -0.397 -7.025 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.933 -1.147 -5.417 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.169 -0.384 -2.500 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.005 -1.174 -3.580 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.380 0.413 -2.867 1.00 0.00 H new ATOM 654 N VAL A 43 3.984 0.562 -6.223 1.00 0.00 N ATOM 655 CA VAL A 43 5.213 0.384 -7.069 1.00 0.00 C ATOM 656 C VAL A 43 6.323 1.399 -6.816 1.00 0.00 C ATOM 657 O VAL A 43 7.382 0.956 -6.420 1.00 0.00 O ATOM 658 CB VAL A 43 4.865 0.406 -8.598 1.00 0.00 C ATOM 659 CG1 VAL A 43 4.314 -0.966 -9.024 1.00 0.00 C ATOM 660 CG2 VAL A 43 3.847 1.473 -8.982 1.00 0.00 C ATOM 0 H VAL A 43 3.654 -0.314 -5.817 1.00 0.00 H new ATOM 0 HA VAL A 43 5.595 -0.592 -6.768 1.00 0.00 H new ATOM 0 HB VAL A 43 5.795 0.644 -9.114 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.073 -0.947 -10.087 1.00 0.00 H new ATOM 0 HG12 VAL A 43 5.064 -1.734 -8.835 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.414 -1.190 -8.452 1.00 0.00 H new ATOM 0 HG21 VAL A 43 3.658 1.426 -10.054 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.917 1.300 -8.441 1.00 0.00 H new ATOM 0 HG23 VAL A 43 4.238 2.458 -8.725 1.00 0.00 H new ATOM 670 N GLU A 44 6.174 2.686 -7.006 1.00 0.00 N ATOM 671 CA GLU A 44 7.324 3.581 -6.719 1.00 0.00 C ATOM 672 C GLU A 44 7.893 3.245 -5.339 1.00 0.00 C ATOM 673 O GLU A 44 9.058 3.424 -5.058 1.00 0.00 O ATOM 674 CB GLU A 44 6.861 5.049 -6.751 1.00 0.00 C ATOM 675 CG GLU A 44 7.718 5.676 -7.825 1.00 0.00 C ATOM 676 CD GLU A 44 7.595 7.205 -7.853 1.00 0.00 C ATOM 677 OE1 GLU A 44 8.324 7.775 -7.056 1.00 0.00 O ATOM 678 OE2 GLU A 44 6.813 7.711 -8.636 1.00 0.00 O ATOM 0 H GLU A 44 5.325 3.143 -7.340 1.00 0.00 H new ATOM 0 HA GLU A 44 8.096 3.437 -7.475 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.800 5.128 -6.989 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.009 5.536 -5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.760 5.401 -7.661 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.431 5.273 -8.796 1.00 0.00 H new ATOM 685 N GLU A 45 7.028 2.753 -4.510 1.00 0.00 N ATOM 686 CA GLU A 45 7.442 2.379 -3.144 1.00 0.00 C ATOM 687 C GLU A 45 7.838 0.914 -2.958 1.00 0.00 C ATOM 688 O GLU A 45 8.922 0.708 -2.472 1.00 0.00 O ATOM 689 CB GLU A 45 6.306 2.758 -2.223 1.00 0.00 C ATOM 690 CG GLU A 45 5.049 2.095 -2.688 1.00 0.00 C ATOM 691 CD GLU A 45 3.859 2.603 -1.881 1.00 0.00 C ATOM 692 OE1 GLU A 45 3.887 3.738 -1.405 1.00 0.00 O ATOM 693 OE2 GLU A 45 2.954 1.802 -1.791 1.00 0.00 O ATOM 0 H GLU A 45 6.044 2.593 -4.724 1.00 0.00 H new ATOM 0 HA GLU A 45 8.361 2.918 -2.913 1.00 0.00 H new ATOM 0 HB2 GLU A 45 6.534 2.454 -1.201 1.00 0.00 H new ATOM 0 HB3 GLU A 45 6.177 3.840 -2.212 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.893 2.297 -3.748 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.137 1.014 -2.579 1.00 0.00 H new ATOM 700 N CYS A 46 7.056 -0.076 -3.316 1.00 0.00 N ATOM 701 CA CYS A 46 7.568 -1.475 -3.061 1.00 0.00 C ATOM 702 C CYS A 46 8.534 -1.908 -4.178 1.00 0.00 C ATOM 703 O CYS A 46 9.370 -2.775 -3.983 1.00 0.00 O ATOM 704 CB CYS A 46 6.373 -2.432 -2.980 1.00 0.00 C ATOM 705 SG CYS A 46 6.652 -4.088 -2.302 1.00 0.00 S ATOM 0 H CYS A 46 6.136 0.004 -3.750 1.00 0.00 H new ATOM 0 HA CYS A 46 8.117 -1.497 -2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.601 -1.951 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.969 -2.547 -3.986 1.00 0.00 H new ATOM 710 N CYS A 47 8.361 -1.255 -5.306 1.00 0.00 N ATOM 711 CA CYS A 47 9.208 -1.534 -6.504 1.00 0.00 C ATOM 712 C CYS A 47 10.408 -0.589 -6.429 1.00 0.00 C ATOM 713 O CYS A 47 11.520 -1.074 -6.461 1.00 0.00 O ATOM 714 CB CYS A 47 8.502 -1.241 -7.865 1.00 0.00 C ATOM 715 SG CYS A 47 9.426 -1.740 -9.342 1.00 0.00 S ATOM 0 H CYS A 47 7.657 -0.530 -5.445 1.00 0.00 H new ATOM 0 HA CYS A 47 9.459 -2.595 -6.482 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.538 -1.749 -7.872 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.300 -0.172 -7.927 1.00 0.00 H new ATOM 720 N PHE A 48 10.209 0.715 -6.333 1.00 0.00 N ATOM 721 CA PHE A 48 11.373 1.606 -6.264 1.00 0.00 C ATOM 722 C PHE A 48 11.800 1.878 -4.797 1.00 0.00 C ATOM 723 O PHE A 48 12.990 1.861 -4.548 1.00 0.00 O ATOM 724 CB PHE A 48 10.926 2.834 -7.034 1.00 0.00 C ATOM 725 CG PHE A 48 11.017 2.757 -8.568 1.00 0.00 C ATOM 726 CD1 PHE A 48 11.025 1.551 -9.248 1.00 0.00 C ATOM 727 CD2 PHE A 48 11.063 3.930 -9.296 1.00 0.00 C ATOM 728 CE1 PHE A 48 11.074 1.522 -10.624 1.00 0.00 C ATOM 729 CE2 PHE A 48 11.113 3.903 -10.673 1.00 0.00 C ATOM 730 CZ PHE A 48 11.118 2.698 -11.341 1.00 0.00 C ATOM 0 H PHE A 48 9.298 1.173 -6.301 1.00 0.00 H new ATOM 0 HA PHE A 48 12.279 1.185 -6.700 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.892 3.047 -6.764 1.00 0.00 H new ATOM 0 HB3 PHE A 48 11.524 3.682 -6.700 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.993 0.624 -8.694 1.00 0.00 H new ATOM 0 HD2 PHE A 48 11.060 4.879 -8.780 1.00 0.00 H new ATOM 0 HE1 PHE A 48 11.078 0.575 -11.143 1.00 0.00 H new ATOM 0 HE2 PHE A 48 11.148 4.828 -11.229 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.156 2.675 -12.420 1.00 0.00 H new ATOM 740 N ARG A 49 10.905 2.135 -3.860 1.00 0.00 N ATOM 741 CA ARG A 49 11.422 2.377 -2.467 1.00 0.00 C ATOM 742 C ARG A 49 11.417 0.989 -1.771 1.00 0.00 C ATOM 743 O ARG A 49 11.919 0.011 -2.292 1.00 0.00 O ATOM 744 CB ARG A 49 10.498 3.441 -1.714 1.00 0.00 C ATOM 745 CG ARG A 49 10.141 4.751 -2.545 1.00 0.00 C ATOM 746 CD ARG A 49 11.312 5.353 -3.374 1.00 0.00 C ATOM 747 NE ARG A 49 10.779 6.570 -4.096 1.00 0.00 N ATOM 748 CZ ARG A 49 11.386 7.056 -5.146 1.00 0.00 C ATOM 749 NH1 ARG A 49 12.614 7.462 -5.005 1.00 0.00 N ATOM 750 NH2 ARG A 49 10.713 7.099 -6.258 1.00 0.00 N ATOM 0 H ARG A 49 9.894 2.186 -3.987 1.00 0.00 H new ATOM 0 HA ARG A 49 12.427 2.799 -2.461 1.00 0.00 H new ATOM 0 HB2 ARG A 49 9.568 2.950 -1.427 1.00 0.00 H new ATOM 0 HB3 ARG A 49 10.997 3.741 -0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 49 9.320 4.519 -3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.778 5.512 -1.854 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.142 5.627 -2.723 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.694 4.621 -4.086 1.00 0.00 H new ATOM 0 HE ARG A 49 9.929 7.020 -3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.072 7.395 -4.096 1.00 0.00 H new ATOM 0 HH12 ARG A 49 13.119 7.847 -5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 49 9.751 6.761 -6.285 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.147 7.471 -7.103 1.00 0.00 H new ATOM 764 N SER A 50 10.856 0.945 -0.601 1.00 0.00 N ATOM 765 CA SER A 50 10.775 -0.329 0.167 1.00 0.00 C ATOM 766 C SER A 50 9.301 -0.629 0.445 1.00 0.00 C ATOM 767 O SER A 50 8.449 0.228 0.283 1.00 0.00 O ATOM 768 CB SER A 50 11.499 -0.197 1.487 1.00 0.00 C ATOM 769 OG SER A 50 11.535 -1.552 1.910 1.00 0.00 O ATOM 0 H SER A 50 10.442 1.751 -0.133 1.00 0.00 H new ATOM 0 HA SER A 50 11.236 -1.129 -0.412 1.00 0.00 H new ATOM 0 HB2 SER A 50 12.497 0.226 1.370 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.963 0.441 2.190 1.00 0.00 H new ATOM 0 HG SER A 50 11.991 -1.613 2.775 1.00 0.00 H new ATOM 775 N CYS A 51 9.067 -1.840 0.869 1.00 0.00 N ATOM 776 CA CYS A 51 7.684 -2.283 1.179 1.00 0.00 C ATOM 777 C CYS A 51 7.560 -2.205 2.711 1.00 0.00 C ATOM 778 O CYS A 51 7.675 -3.168 3.436 1.00 0.00 O ATOM 779 CB CYS A 51 7.491 -3.734 0.635 1.00 0.00 C ATOM 780 SG CYS A 51 6.023 -4.042 -0.381 1.00 0.00 S ATOM 0 H CYS A 51 9.786 -2.548 1.015 1.00 0.00 H new ATOM 0 HA CYS A 51 6.913 -1.668 0.714 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.371 -3.995 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.463 -4.414 1.486 1.00 0.00 H new ATOM 785 N ASP A 52 7.329 -0.996 3.138 1.00 0.00 N ATOM 786 CA ASP A 52 7.156 -0.614 4.577 1.00 0.00 C ATOM 787 C ASP A 52 6.005 -1.397 5.290 1.00 0.00 C ATOM 788 O ASP A 52 5.768 -1.243 6.477 1.00 0.00 O ATOM 789 CB ASP A 52 6.894 0.936 4.593 1.00 0.00 C ATOM 790 CG ASP A 52 7.859 1.736 3.672 1.00 0.00 C ATOM 791 OD1 ASP A 52 8.962 1.279 3.438 1.00 0.00 O ATOM 792 OD2 ASP A 52 7.443 2.794 3.221 1.00 0.00 O ATOM 0 H ASP A 52 7.247 -0.201 2.504 1.00 0.00 H new ATOM 0 HA ASP A 52 8.052 -0.876 5.139 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.867 1.126 4.283 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.992 1.303 5.615 1.00 0.00 H new ATOM 797 N LEU A 53 5.320 -2.207 4.520 1.00 0.00 N ATOM 798 CA LEU A 53 4.166 -3.068 4.965 1.00 0.00 C ATOM 799 C LEU A 53 2.978 -2.178 5.342 1.00 0.00 C ATOM 800 O LEU A 53 1.985 -2.167 4.636 1.00 0.00 O ATOM 801 CB LEU A 53 4.565 -3.946 6.188 1.00 0.00 C ATOM 802 CG LEU A 53 3.567 -5.144 6.422 1.00 0.00 C ATOM 803 CD1 LEU A 53 2.073 -4.768 6.419 1.00 0.00 C ATOM 804 CD2 LEU A 53 3.714 -6.214 5.332 1.00 0.00 C ATOM 0 H LEU A 53 5.529 -2.315 3.527 1.00 0.00 H new ATOM 0 HA LEU A 53 3.890 -3.727 4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.570 -4.339 6.037 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.597 -3.324 7.083 1.00 0.00 H new ATOM 0 HG LEU A 53 3.845 -5.498 7.415 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.473 -5.662 6.588 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.878 -4.045 7.211 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.810 -4.331 5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 53 3.012 -7.026 5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.503 -5.773 4.358 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.732 -6.604 5.340 1.00 0.00 H new ATOM 816 N ALA A 54 3.102 -1.453 6.428 1.00 0.00 N ATOM 817 CA ALA A 54 2.010 -0.532 6.919 1.00 0.00 C ATOM 818 C ALA A 54 1.320 0.174 5.739 1.00 0.00 C ATOM 819 O ALA A 54 0.145 0.486 5.763 1.00 0.00 O ATOM 820 CB ALA A 54 2.624 0.509 7.877 1.00 0.00 C ATOM 0 H ALA A 54 3.936 -1.457 7.015 1.00 0.00 H new ATOM 0 HA ALA A 54 1.257 -1.119 7.446 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.842 1.178 8.236 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.082 -0.002 8.724 1.00 0.00 H new ATOM 0 HB3 ALA A 54 3.382 1.087 7.349 1.00 0.00 H new ATOM 826 N LEU A 55 2.117 0.405 4.729 1.00 0.00 N ATOM 827 CA LEU A 55 1.728 1.052 3.471 1.00 0.00 C ATOM 828 C LEU A 55 0.573 0.245 2.853 1.00 0.00 C ATOM 829 O LEU A 55 -0.562 0.657 2.695 1.00 0.00 O ATOM 830 CB LEU A 55 2.950 0.995 2.600 1.00 0.00 C ATOM 831 CG LEU A 55 3.893 2.183 2.617 1.00 0.00 C ATOM 832 CD1 LEU A 55 5.016 1.737 1.646 1.00 0.00 C ATOM 833 CD2 LEU A 55 3.201 3.436 2.035 1.00 0.00 C ATOM 0 H LEU A 55 3.102 0.141 4.746 1.00 0.00 H new ATOM 0 HA LEU A 55 1.392 2.081 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 55 3.521 0.111 2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.620 0.845 1.572 1.00 0.00 H new ATOM 0 HG LEU A 55 4.234 2.440 3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.768 2.523 1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.480 0.825 2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.591 1.549 0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.894 4.277 2.056 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.899 3.240 1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.321 3.676 2.632 1.00 0.00 H new ATOM 845 N LEU A 56 0.982 -0.945 2.522 1.00 0.00 N ATOM 846 CA LEU A 56 0.084 -1.938 1.895 1.00 0.00 C ATOM 847 C LEU A 56 -1.118 -2.082 2.799 1.00 0.00 C ATOM 848 O LEU A 56 -2.222 -2.213 2.300 1.00 0.00 O ATOM 849 CB LEU A 56 0.862 -3.265 1.738 1.00 0.00 C ATOM 850 CG LEU A 56 2.176 -3.156 0.855 1.00 0.00 C ATOM 851 CD1 LEU A 56 2.190 -2.033 -0.207 1.00 0.00 C ATOM 852 CD2 LEU A 56 3.449 -3.121 1.704 1.00 0.00 C ATOM 0 H LEU A 56 1.936 -1.277 2.667 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.255 -1.635 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.134 -3.632 2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 56 0.201 -4.009 1.293 1.00 0.00 H new ATOM 0 HG LEU A 56 2.159 -4.081 0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.136 -2.056 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 56 1.368 -2.184 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.076 -1.067 0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.319 -3.046 1.052 1.00 0.00 H new ATOM 0 HD22 LEU A 56 3.419 -2.258 2.370 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.517 -4.034 2.296 1.00 0.00 H new ATOM 864 N GLU A 57 -0.868 -2.046 4.087 1.00 0.00 N ATOM 865 CA GLU A 57 -2.020 -2.179 5.028 1.00 0.00 C ATOM 866 C GLU A 57 -3.007 -1.043 4.685 1.00 0.00 C ATOM 867 O GLU A 57 -4.193 -1.254 4.520 1.00 0.00 O ATOM 868 CB GLU A 57 -1.608 -1.997 6.510 1.00 0.00 C ATOM 869 CG GLU A 57 -0.484 -2.966 6.847 1.00 0.00 C ATOM 870 CD GLU A 57 -0.275 -3.122 8.364 1.00 0.00 C ATOM 871 OE1 GLU A 57 -0.259 -2.113 9.047 1.00 0.00 O ATOM 872 OE2 GLU A 57 -0.138 -4.268 8.763 1.00 0.00 O ATOM 0 H GLU A 57 0.051 -1.934 4.514 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.442 -3.178 4.917 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.283 -0.971 6.685 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.464 -2.176 7.161 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.706 -3.940 6.412 1.00 0.00 H new ATOM 0 HG3 GLU A 57 0.442 -2.617 6.390 1.00 0.00 H new ATOM 879 N THR A 58 -2.474 0.152 4.582 1.00 0.00 N ATOM 880 CA THR A 58 -3.346 1.322 4.253 1.00 0.00 C ATOM 881 C THR A 58 -3.726 1.414 2.751 1.00 0.00 C ATOM 882 O THR A 58 -4.560 2.244 2.440 1.00 0.00 O ATOM 883 CB THR A 58 -2.603 2.649 4.774 1.00 0.00 C ATOM 884 OG1 THR A 58 -3.340 3.801 4.375 1.00 0.00 O ATOM 885 CG2 THR A 58 -1.233 2.907 4.173 1.00 0.00 C ATOM 0 H THR A 58 -1.485 0.365 4.710 1.00 0.00 H new ATOM 0 HA THR A 58 -4.303 1.199 4.760 1.00 0.00 H new ATOM 0 HB THR A 58 -2.520 2.484 5.848 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.976 3.555 3.671 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.819 3.825 4.591 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.571 2.072 4.404 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.323 3.009 3.092 1.00 0.00 H new ATOM 893 N TYR A 59 -3.152 0.622 1.867 1.00 0.00 N ATOM 894 CA TYR A 59 -3.558 0.730 0.403 1.00 0.00 C ATOM 895 C TYR A 59 -4.920 0.088 0.141 1.00 0.00 C ATOM 896 O TYR A 59 -5.567 0.321 -0.868 1.00 0.00 O ATOM 897 CB TYR A 59 -2.515 0.054 -0.479 1.00 0.00 C ATOM 898 CG TYR A 59 -1.534 1.141 -0.906 1.00 0.00 C ATOM 899 CD1 TYR A 59 -1.825 1.997 -1.948 1.00 0.00 C ATOM 900 CD2 TYR A 59 -0.355 1.291 -0.235 1.00 0.00 C ATOM 901 CE1 TYR A 59 -0.934 2.991 -2.302 1.00 0.00 C ATOM 902 CE2 TYR A 59 0.523 2.276 -0.584 1.00 0.00 C ATOM 903 CZ TYR A 59 0.248 3.134 -1.615 1.00 0.00 C ATOM 904 OH TYR A 59 1.138 4.129 -1.947 1.00 0.00 O ATOM 0 H TYR A 59 -2.440 -0.078 2.077 1.00 0.00 H new ATOM 0 HA TYR A 59 -3.626 1.791 0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -2.002 -0.738 0.066 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -2.983 -0.408 -1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -2.753 1.889 -2.489 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -0.115 0.624 0.580 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -1.166 3.657 -3.120 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.449 2.380 -0.038 1.00 0.00 H new ATOM 0 HH TYR A 59 1.872 4.142 -1.297 1.00 0.00 H new ATOM 914 N CYS A 60 -5.284 -0.746 1.074 1.00 0.00 N ATOM 915 CA CYS A 60 -6.582 -1.456 1.013 1.00 0.00 C ATOM 916 C CYS A 60 -7.771 -0.493 0.809 1.00 0.00 C ATOM 917 O CYS A 60 -7.662 0.696 1.038 1.00 0.00 O ATOM 918 CB CYS A 60 -6.735 -2.205 2.304 1.00 0.00 C ATOM 919 SG CYS A 60 -7.878 -3.591 2.219 1.00 0.00 S ATOM 0 H CYS A 60 -4.719 -0.967 1.894 1.00 0.00 H new ATOM 0 HA CYS A 60 -6.587 -2.129 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -5.758 -2.573 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.076 -1.513 3.074 1.00 0.00 H new ATOM 924 N ALA A 61 -8.886 -1.041 0.390 1.00 0.00 N ATOM 925 CA ALA A 61 -10.124 -0.225 0.146 1.00 0.00 C ATOM 926 C ALA A 61 -11.436 -0.807 0.732 1.00 0.00 C ATOM 927 O ALA A 61 -12.130 -1.569 0.089 1.00 0.00 O ATOM 928 CB ALA A 61 -10.318 -0.056 -1.364 1.00 0.00 C ATOM 0 H ALA A 61 -8.995 -2.038 0.203 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.950 0.717 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -11.214 0.535 -1.552 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.452 0.453 -1.787 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.426 -1.036 -1.829 1.00 0.00 H new