USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 351 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.878 K(o=-0.88,f=-1.8!) USER MOD Single : A 21 THR OG1 : rot 128:sc= 0.094 USER MOD Single : A 26 SER OG : rot 23:sc= 0.642 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 SER OG : rot 176:sc= 0.246 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 1.904 -9.245 0.713 1.00 0.00 N ATOM 83 CA CYS A 9 2.849 -8.339 0.070 1.00 0.00 C ATOM 84 C CYS A 9 3.099 -7.109 0.936 1.00 0.00 C ATOM 85 O CYS A 9 2.349 -6.833 1.873 1.00 0.00 O ATOM 86 CB CYS A 9 2.325 -7.913 -1.302 1.00 0.00 C ATOM 87 SG CYS A 9 2.832 -8.999 -2.656 1.00 0.00 S ATOM 0 HA CYS A 9 3.793 -8.869 -0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.236 -7.877 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.671 -6.901 -1.513 1.00 0.00 H new ATOM 0 HG CYS A 9 2.338 -8.558 -3.775 1.00 0.00 H new ATOM 93 N PHE A 10 4.159 -6.373 0.618 1.00 0.00 N ATOM 94 CA PHE A 10 4.510 -5.173 1.369 1.00 0.00 C ATOM 95 C PHE A 10 5.146 -4.128 0.458 1.00 0.00 C ATOM 96 O PHE A 10 5.878 -4.463 -0.474 1.00 0.00 O ATOM 97 CB PHE A 10 5.467 -5.522 2.511 1.00 0.00 C ATOM 98 CG PHE A 10 4.808 -6.257 3.643 1.00 0.00 C ATOM 99 CD1 PHE A 10 4.211 -5.561 4.682 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.785 -7.642 3.669 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.602 -6.234 5.726 1.00 0.00 C ATOM 102 CE2 PHE A 10 4.178 -8.319 4.709 1.00 0.00 C ATOM 103 CZ PHE A 10 3.587 -7.615 5.739 1.00 0.00 C ATOM 0 H PHE A 10 4.790 -6.586 -0.155 1.00 0.00 H new ATOM 0 HA PHE A 10 3.594 -4.755 1.787 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.281 -6.131 2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.912 -4.604 2.895 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.221 -4.481 4.677 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.247 -8.199 2.867 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.139 -5.680 6.530 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.166 -9.399 4.716 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.114 -8.143 6.554 1.00 0.00 H new ATOM 113 N VAL A 11 4.862 -2.859 0.734 1.00 0.00 N ATOM 114 CA VAL A 11 5.407 -1.764 -0.059 1.00 0.00 C ATOM 115 C VAL A 11 5.693 -0.544 0.811 1.00 0.00 C ATOM 116 O VAL A 11 4.925 -0.220 1.717 1.00 0.00 O ATOM 117 CB VAL A 11 4.444 -1.358 -1.191 1.00 0.00 C ATOM 118 CG1 VAL A 11 4.162 -2.543 -2.102 1.00 0.00 C ATOM 119 CG2 VAL A 11 3.152 -0.798 -0.617 1.00 0.00 C ATOM 0 H VAL A 11 4.258 -2.564 1.501 1.00 0.00 H new ATOM 0 HA VAL A 11 6.339 -2.123 -0.495 1.00 0.00 H new ATOM 0 HB VAL A 11 4.919 -0.577 -1.785 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.480 -2.238 -2.896 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.096 -2.895 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.708 -3.347 -1.523 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.484 -0.517 -1.431 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.671 -1.555 0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.374 0.080 -0.010 1.00 0.00 H new ATOM 129 N LYS A 12 6.803 0.129 0.529 1.00 0.00 N ATOM 130 CA LYS A 12 7.192 1.314 1.283 1.00 0.00 C ATOM 131 C LYS A 12 6.831 2.586 0.522 1.00 0.00 C ATOM 132 O LYS A 12 7.146 2.724 -0.659 1.00 0.00 O ATOM 133 CB LYS A 12 8.694 1.290 1.573 1.00 0.00 C ATOM 134 CG LYS A 12 9.222 2.589 2.156 1.00 0.00 C ATOM 135 CD LYS A 12 10.699 2.778 1.850 1.00 0.00 C ATOM 136 CE LYS A 12 10.907 3.482 0.518 1.00 0.00 C ATOM 137 NZ LYS A 12 12.346 3.763 0.259 1.00 0.00 N ATOM 0 H LYS A 12 7.450 -0.127 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 12 6.646 1.308 2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.909 0.477 2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.230 1.072 0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.655 3.427 1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.070 2.593 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.165 3.359 2.646 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.195 1.807 1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.507 2.864 -0.286 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.347 4.417 0.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.446 4.243 -0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.722 4.374 1.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.877 2.869 0.241 1.00 0.00 H new ATOM 151 N ALA A 13 6.169 3.513 1.208 1.00 0.00 N ATOM 152 CA ALA A 13 5.769 4.775 0.597 1.00 0.00 C ATOM 153 C ALA A 13 6.983 5.646 0.293 1.00 0.00 C ATOM 154 O ALA A 13 7.597 6.211 1.198 1.00 0.00 O ATOM 155 CB ALA A 13 4.799 5.516 1.505 1.00 0.00 C ATOM 0 H ALA A 13 5.899 3.414 2.186 1.00 0.00 H new ATOM 0 HA ALA A 13 5.269 4.552 -0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.508 6.456 1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.913 4.903 1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.280 5.720 2.462 1.00 0.00 H new ATOM 161 N LEU A 14 7.323 5.751 -0.987 1.00 0.00 N ATOM 162 CA LEU A 14 8.465 6.555 -1.411 1.00 0.00 C ATOM 163 C LEU A 14 8.270 8.020 -1.034 1.00 0.00 C ATOM 164 O LEU A 14 9.227 8.715 -0.692 1.00 0.00 O ATOM 165 CB LEU A 14 8.669 6.428 -2.922 1.00 0.00 C ATOM 166 CG LEU A 14 8.869 5.009 -3.456 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.595 4.957 -4.951 1.00 0.00 C ATOM 168 CD2 LEU A 14 10.277 4.518 -3.152 1.00 0.00 C ATOM 0 H LEU A 14 6.825 5.290 -1.749 1.00 0.00 H new ATOM 0 HA LEU A 14 9.351 6.182 -0.898 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.805 6.865 -3.423 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.536 7.026 -3.203 1.00 0.00 H new ATOM 0 HG LEU A 14 8.160 4.350 -2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.742 3.939 -5.313 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.567 5.265 -5.143 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.279 5.629 -5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.401 3.507 -3.539 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.003 5.179 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.437 4.516 -2.074 1.00 0.00 H new ATOM 180 N TYR A 15 7.026 8.481 -1.097 1.00 0.00 N ATOM 181 CA TYR A 15 6.706 9.864 -0.763 1.00 0.00 C ATOM 182 C TYR A 15 5.482 9.935 0.145 1.00 0.00 C ATOM 183 O TYR A 15 4.452 9.320 -0.134 1.00 0.00 O ATOM 184 CB TYR A 15 6.459 10.674 -2.036 1.00 0.00 C ATOM 185 CG TYR A 15 7.485 10.430 -3.119 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.373 9.343 -3.977 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.568 11.285 -3.283 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.309 9.115 -4.967 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.508 11.065 -4.271 1.00 0.00 C ATOM 190 CZ TYR A 15 9.374 9.979 -5.111 1.00 0.00 C ATOM 191 OH TYR A 15 10.309 9.756 -6.096 1.00 0.00 O ATOM 0 H TYR A 15 6.223 7.918 -1.376 1.00 0.00 H new ATOM 0 HA TYR A 15 7.556 10.289 -0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.469 10.432 -2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.453 11.735 -1.786 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.540 8.665 -3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.677 12.136 -2.627 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.207 8.264 -5.625 1.00 0.00 H new ATOM 0 HE2 TYR A 15 10.344 11.740 -4.385 1.00 0.00 H new ATOM 0 HH TYR A 15 10.993 10.457 -6.062 1.00 0.00 H new ATOM 201 N ASP A 16 5.602 10.690 1.231 1.00 0.00 N ATOM 202 CA ASP A 16 4.505 10.844 2.180 1.00 0.00 C ATOM 203 C ASP A 16 3.180 11.042 1.451 1.00 0.00 C ATOM 204 O ASP A 16 3.106 11.772 0.462 1.00 0.00 O ATOM 205 CB ASP A 16 4.771 12.028 3.111 1.00 0.00 C ATOM 206 CG ASP A 16 5.364 13.217 2.381 1.00 0.00 C ATOM 207 OD1 ASP A 16 4.598 13.953 1.725 1.00 0.00 O ATOM 208 OD2 ASP A 16 6.595 13.411 2.464 1.00 0.00 O ATOM 0 H ASP A 16 6.448 11.205 1.476 1.00 0.00 H new ATOM 0 HA ASP A 16 4.440 9.932 2.774 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.838 12.327 3.589 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.450 11.717 3.905 1.00 0.00 H new ATOM 213 N TYR A 17 2.136 10.387 1.946 1.00 0.00 N ATOM 214 CA TYR A 17 0.813 10.488 1.340 1.00 0.00 C ATOM 215 C TYR A 17 -0.177 11.142 2.298 1.00 0.00 C ATOM 216 O TYR A 17 -0.363 10.682 3.424 1.00 0.00 O ATOM 217 CB TYR A 17 0.308 9.102 0.935 1.00 0.00 C ATOM 218 CG TYR A 17 -1.128 9.096 0.460 1.00 0.00 C ATOM 219 CD1 TYR A 17 -2.172 9.351 1.341 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.441 8.834 -0.868 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.485 9.346 0.913 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.751 8.828 -1.305 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.770 9.084 -0.412 1.00 0.00 C ATOM 224 OH TYR A 17 -5.076 9.078 -0.843 1.00 0.00 O ATOM 0 H TYR A 17 2.180 9.781 2.765 1.00 0.00 H new ATOM 0 HA TYR A 17 0.896 11.112 0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.946 8.709 0.143 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.404 8.427 1.785 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.953 9.557 2.378 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.646 8.632 -1.571 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.284 9.546 1.611 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.976 8.624 -2.341 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.103 8.878 -1.802 1.00 0.00 H new ATOM 234 N GLU A 18 -0.810 12.218 1.841 1.00 0.00 N ATOM 235 CA GLU A 18 -1.781 12.937 2.658 1.00 0.00 C ATOM 236 C GLU A 18 -3.206 12.603 2.228 1.00 0.00 C ATOM 237 O GLU A 18 -3.653 13.006 1.154 1.00 0.00 O ATOM 238 CB GLU A 18 -1.547 14.446 2.559 1.00 0.00 C ATOM 239 CG GLU A 18 -1.947 15.207 3.812 1.00 0.00 C ATOM 240 CD GLU A 18 -3.399 15.645 3.789 1.00 0.00 C ATOM 241 OE1 GLU A 18 -4.235 14.899 3.238 1.00 0.00 O ATOM 242 OE2 GLU A 18 -3.698 16.734 4.322 1.00 0.00 O ATOM 0 H GLU A 18 -0.668 12.611 0.910 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.649 12.624 3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.492 14.629 2.354 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.109 14.838 1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.775 14.578 4.685 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.308 16.084 3.920 1.00 0.00 H new ATOM 249 N GLY A 19 -3.916 11.863 3.074 1.00 0.00 N ATOM 250 CA GLY A 19 -5.283 11.486 2.765 1.00 0.00 C ATOM 251 C GLY A 19 -6.281 12.561 3.147 1.00 0.00 C ATOM 252 O GLY A 19 -6.170 13.169 4.211 1.00 0.00 O ATOM 0 H GLY A 19 -3.569 11.518 3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.367 11.279 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.529 10.563 3.289 1.00 0.00 H new ATOM 256 N GLN A 20 -7.258 12.796 2.277 1.00 0.00 N ATOM 257 CA GLN A 20 -8.278 13.807 2.529 1.00 0.00 C ATOM 258 C GLN A 20 -9.409 13.238 3.380 1.00 0.00 C ATOM 259 O GLN A 20 -10.021 13.951 4.176 1.00 0.00 O ATOM 260 CB GLN A 20 -8.836 14.340 1.208 1.00 0.00 C ATOM 261 CG GLN A 20 -7.778 14.948 0.303 1.00 0.00 C ATOM 262 CD GLN A 20 -6.992 16.052 0.983 1.00 0.00 C ATOM 263 OE1 GLN A 20 -6.027 15.790 1.702 1.00 0.00 O ATOM 264 NE2 GLN A 20 -7.402 17.295 0.760 1.00 0.00 N ATOM 0 H GLN A 20 -7.365 12.300 1.392 1.00 0.00 H new ATOM 0 HA GLN A 20 -7.813 14.628 3.076 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.332 13.527 0.678 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.596 15.092 1.421 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -7.092 14.167 -0.023 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.256 15.346 -0.592 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.207 17.466 0.157 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.912 18.079 1.192 1.00 0.00 H new ATOM 273 N THR A 21 -9.683 11.949 3.206 1.00 0.00 N ATOM 274 CA THR A 21 -10.742 11.285 3.956 1.00 0.00 C ATOM 275 C THR A 21 -10.220 10.034 4.653 1.00 0.00 C ATOM 276 O THR A 21 -9.160 9.514 4.305 1.00 0.00 O ATOM 277 CB THR A 21 -11.919 10.895 3.042 1.00 0.00 C ATOM 278 OG1 THR A 21 -11.474 9.982 2.032 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.526 12.127 2.387 1.00 0.00 C ATOM 0 H THR A 21 -9.186 11.344 2.552 1.00 0.00 H new ATOM 0 HA THR A 21 -11.093 11.996 4.704 1.00 0.00 H new ATOM 0 HB THR A 21 -12.682 10.415 3.654 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.054 9.192 2.027 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.355 11.827 1.746 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.890 12.807 3.157 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.768 12.631 1.787 1.00 0.00 H new ATOM 287 N ASP A 22 -10.970 9.555 5.640 1.00 0.00 N ATOM 288 CA ASP A 22 -10.583 8.363 6.386 1.00 0.00 C ATOM 289 C ASP A 22 -10.330 7.191 5.443 1.00 0.00 C ATOM 290 O ASP A 22 -9.351 6.460 5.594 1.00 0.00 O ATOM 291 CB ASP A 22 -11.669 7.995 7.398 1.00 0.00 C ATOM 292 CG ASP A 22 -12.980 7.626 6.732 1.00 0.00 C ATOM 293 OD1 ASP A 22 -13.762 8.545 6.413 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.224 6.417 6.532 1.00 0.00 O ATOM 0 H ASP A 22 -11.850 9.974 5.942 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.659 8.582 6.920 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.326 7.158 8.007 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.832 8.835 8.073 1.00 0.00 H new ATOM 299 N ASP A 23 -11.219 7.017 4.472 1.00 0.00 N ATOM 300 CA ASP A 23 -11.092 5.933 3.504 1.00 0.00 C ATOM 301 C ASP A 23 -9.647 5.789 3.036 1.00 0.00 C ATOM 302 O ASP A 23 -9.140 4.678 2.890 1.00 0.00 O ATOM 303 CB ASP A 23 -12.008 6.182 2.305 1.00 0.00 C ATOM 304 CG ASP A 23 -13.403 6.607 2.720 1.00 0.00 C ATOM 305 OD1 ASP A 23 -14.178 5.739 3.171 1.00 0.00 O ATOM 306 OD2 ASP A 23 -13.718 7.809 2.593 1.00 0.00 O ATOM 0 H ASP A 23 -12.036 7.612 4.334 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.390 5.005 3.992 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.570 6.953 1.671 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.071 5.274 1.705 1.00 0.00 H new ATOM 311 N GLU A 24 -8.991 6.921 2.800 1.00 0.00 N ATOM 312 CA GLU A 24 -7.606 6.920 2.346 1.00 0.00 C ATOM 313 C GLU A 24 -6.654 6.636 3.504 1.00 0.00 C ATOM 314 O GLU A 24 -7.069 6.568 4.662 1.00 0.00 O ATOM 315 CB GLU A 24 -7.256 8.263 1.701 1.00 0.00 C ATOM 316 CG GLU A 24 -7.961 8.505 0.378 1.00 0.00 C ATOM 317 CD GLU A 24 -7.991 9.971 -0.008 1.00 0.00 C ATOM 318 OE1 GLU A 24 -7.141 10.734 0.497 1.00 0.00 O ATOM 319 OE2 GLU A 24 -8.864 10.356 -0.813 1.00 0.00 O ATOM 0 H GLU A 24 -9.397 7.850 2.916 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.494 6.129 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.513 9.066 2.392 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.179 8.311 1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.460 7.937 -0.406 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.982 8.129 0.441 1.00 0.00 H new ATOM 326 N LEU A 25 -5.375 6.470 3.184 1.00 0.00 N ATOM 327 CA LEU A 25 -4.363 6.193 4.197 1.00 0.00 C ATOM 328 C LEU A 25 -3.272 7.259 4.184 1.00 0.00 C ATOM 329 O LEU A 25 -2.764 7.627 3.125 1.00 0.00 O ATOM 330 CB LEU A 25 -3.746 4.813 3.965 1.00 0.00 C ATOM 331 CG LEU A 25 -3.239 4.086 5.212 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.405 3.574 6.042 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.315 2.941 4.822 1.00 0.00 C ATOM 0 H LEU A 25 -5.015 6.522 2.231 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.848 6.209 5.173 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.489 4.182 3.478 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.914 4.921 3.269 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.673 4.794 5.817 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.025 3.060 6.925 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.028 4.413 6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.999 2.881 5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.964 2.435 5.721 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.857 2.233 4.195 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.461 3.334 4.270 1.00 0.00 H new ATOM 345 N SER A 26 -2.916 7.750 5.366 1.00 0.00 N ATOM 346 CA SER A 26 -1.887 8.775 5.490 1.00 0.00 C ATOM 347 C SER A 26 -0.643 8.216 6.175 1.00 0.00 C ATOM 348 O SER A 26 -0.685 7.828 7.343 1.00 0.00 O ATOM 349 CB SER A 26 -2.422 9.972 6.278 1.00 0.00 C ATOM 350 OG SER A 26 -2.726 9.609 7.613 1.00 0.00 O ATOM 0 H SER A 26 -3.325 7.454 6.252 1.00 0.00 H new ATOM 0 HA SER A 26 -1.613 9.102 4.487 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.683 10.773 6.275 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.316 10.362 5.791 1.00 0.00 H new ATOM 0 HG SER A 26 -2.209 8.815 7.862 1.00 0.00 H new ATOM 356 N PHE A 27 0.463 8.178 5.440 1.00 0.00 N ATOM 357 CA PHE A 27 1.719 7.666 5.975 1.00 0.00 C ATOM 358 C PHE A 27 2.877 8.599 5.632 1.00 0.00 C ATOM 359 O PHE A 27 2.831 9.357 4.663 1.00 0.00 O ATOM 360 CB PHE A 27 1.999 6.265 5.426 1.00 0.00 C ATOM 361 CG PHE A 27 1.429 6.034 4.055 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.037 6.582 2.937 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.287 5.269 3.885 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.514 6.371 1.675 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.240 5.054 2.625 1.00 0.00 C ATOM 366 CZ PHE A 27 0.375 5.605 1.519 1.00 0.00 C ATOM 0 H PHE A 27 0.515 8.496 4.472 1.00 0.00 H new ATOM 0 HA PHE A 27 1.627 7.612 7.060 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.077 6.104 5.395 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.586 5.525 6.112 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.929 7.180 3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.198 4.835 4.747 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.996 6.805 0.811 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.131 4.456 2.506 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.034 5.438 0.533 1.00 0.00 H new ATOM 376 N PRO A 28 3.942 8.544 6.445 1.00 0.00 N ATOM 377 CA PRO A 28 5.132 9.377 6.249 1.00 0.00 C ATOM 378 C PRO A 28 5.930 8.966 5.017 1.00 0.00 C ATOM 379 O PRO A 28 5.490 8.125 4.234 1.00 0.00 O ATOM 380 CB PRO A 28 5.949 9.133 7.521 1.00 0.00 C ATOM 381 CG PRO A 28 5.516 7.790 7.998 1.00 0.00 C ATOM 382 CD PRO A 28 4.066 7.664 7.620 1.00 0.00 C ATOM 0 HA PRO A 28 4.875 10.423 6.085 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.019 9.154 7.314 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.754 9.901 8.270 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.110 7.002 7.536 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.648 7.698 9.076 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.801 6.634 7.380 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.410 7.981 8.431 1.00 0.00 H new ATOM 390 N GLU A 29 7.106 9.565 4.852 1.00 0.00 N ATOM 391 CA GLU A 29 7.964 9.260 3.713 1.00 0.00 C ATOM 392 C GLU A 29 8.806 8.017 3.984 1.00 0.00 C ATOM 393 O GLU A 29 9.839 8.086 4.650 1.00 0.00 O ATOM 394 CB GLU A 29 8.876 10.449 3.401 1.00 0.00 C ATOM 395 CG GLU A 29 9.900 10.162 2.316 1.00 0.00 C ATOM 396 CD GLU A 29 10.553 11.422 1.782 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.567 11.859 2.366 1.00 0.00 O ATOM 398 OE2 GLU A 29 10.049 11.972 0.780 1.00 0.00 O ATOM 0 H GLU A 29 7.485 10.263 5.492 1.00 0.00 H new ATOM 0 HA GLU A 29 7.326 9.065 2.851 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.262 11.296 3.095 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.397 10.745 4.311 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.669 9.499 2.713 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.416 9.633 1.496 1.00 0.00 H new ATOM 405 N GLY A 30 8.356 6.879 3.463 1.00 0.00 N ATOM 406 CA GLY A 30 9.079 5.636 3.659 1.00 0.00 C ATOM 407 C GLY A 30 8.409 4.730 4.674 1.00 0.00 C ATOM 408 O GLY A 30 9.066 4.190 5.562 1.00 0.00 O ATOM 0 H GLY A 30 7.504 6.796 2.909 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.160 5.112 2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.094 5.858 3.988 1.00 0.00 H new ATOM 412 N ALA A 31 7.097 4.566 4.542 1.00 0.00 N ATOM 413 CA ALA A 31 6.338 3.719 5.454 1.00 0.00 C ATOM 414 C ALA A 31 5.844 2.459 4.751 1.00 0.00 C ATOM 415 O ALA A 31 5.160 2.535 3.729 1.00 0.00 O ATOM 416 CB ALA A 31 5.167 4.493 6.041 1.00 0.00 C ATOM 0 H ALA A 31 6.538 5.008 3.813 1.00 0.00 H new ATOM 0 HA ALA A 31 7.000 3.414 6.264 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.609 3.849 6.720 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.541 5.359 6.587 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.512 4.827 5.237 1.00 0.00 H new ATOM 422 N ILE A 32 6.194 1.303 5.303 1.00 0.00 N ATOM 423 CA ILE A 32 5.785 0.027 4.728 1.00 0.00 C ATOM 424 C ILE A 32 4.318 -0.264 5.024 1.00 0.00 C ATOM 425 O ILE A 32 3.819 0.049 6.105 1.00 0.00 O ATOM 426 CB ILE A 32 6.645 -1.133 5.263 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.052 -1.071 4.665 1.00 0.00 C ATOM 428 CG2 ILE A 32 5.988 -2.468 4.948 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.882 0.079 5.191 1.00 0.00 C ATOM 0 H ILE A 32 6.760 1.223 6.148 1.00 0.00 H new ATOM 0 HA ILE A 32 5.927 0.107 3.650 1.00 0.00 H new ATOM 0 HB ILE A 32 6.726 -1.037 6.346 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.569 -2.007 4.875 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.974 -0.986 3.581 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.608 -3.278 5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.005 -2.509 5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.880 -2.575 3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.867 0.061 4.724 1.00 0.00 H new ATOM 0 HD12 ILE A 32 8.387 1.022 4.957 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.991 -0.015 6.271 1.00 0.00 H new ATOM 441 N ILE A 33 3.633 -0.865 4.057 1.00 0.00 N ATOM 442 CA ILE A 33 2.224 -1.202 4.216 1.00 0.00 C ATOM 443 C ILE A 33 1.958 -2.652 3.829 1.00 0.00 C ATOM 444 O ILE A 33 2.544 -3.169 2.877 1.00 0.00 O ATOM 445 CB ILE A 33 1.327 -0.282 3.365 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.624 1.186 3.676 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.141 -0.595 3.616 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.390 2.111 2.502 1.00 0.00 C ATOM 0 H ILE A 33 4.031 -1.128 3.155 1.00 0.00 H new ATOM 0 HA ILE A 33 1.982 -1.060 5.269 1.00 0.00 H new ATOM 0 HB ILE A 33 1.543 -0.462 2.312 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.000 1.506 4.510 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.661 1.278 4.000 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.762 0.063 3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.342 -1.633 3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.371 -0.439 4.670 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.620 3.135 2.794 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.034 1.817 1.673 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.347 2.048 2.192 1.00 0.00 H new ATOM 460 N ARG A 34 1.069 -3.304 4.571 1.00 0.00 N ATOM 461 CA ARG A 34 0.724 -4.695 4.306 1.00 0.00 C ATOM 462 C ARG A 34 -0.428 -4.789 3.310 1.00 0.00 C ATOM 463 O ARG A 34 -1.579 -4.511 3.649 1.00 0.00 O ATOM 464 CB ARG A 34 0.348 -5.407 5.606 1.00 0.00 C ATOM 465 CG ARG A 34 0.240 -6.916 5.465 1.00 0.00 C ATOM 466 CD ARG A 34 0.205 -7.602 6.823 1.00 0.00 C ATOM 467 NE ARG A 34 0.270 -9.056 6.703 1.00 0.00 N ATOM 468 CZ ARG A 34 0.595 -9.862 7.708 1.00 0.00 C ATOM 469 NH1 ARG A 34 0.883 -9.358 8.900 1.00 0.00 N ATOM 470 NH2 ARG A 34 0.632 -11.175 7.521 1.00 0.00 N ATOM 0 H ARG A 34 0.574 -2.890 5.361 1.00 0.00 H new ATOM 0 HA ARG A 34 1.597 -5.183 3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.093 -5.174 6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -0.604 -5.015 5.963 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.662 -7.167 4.906 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.086 -7.290 4.889 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.040 -7.250 7.428 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.709 -7.322 7.347 1.00 0.00 H new ATOM 0 HE ARG A 34 0.054 -9.475 5.799 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.855 -8.349 9.047 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.132 -9.979 9.670 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.411 -11.566 6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.882 -11.793 8.293 1.00 0.00 H new ATOM 484 N ILE A 35 -0.111 -5.182 2.081 1.00 0.00 N ATOM 485 CA ILE A 35 -1.119 -5.314 1.037 1.00 0.00 C ATOM 486 C ILE A 35 -2.146 -6.383 1.396 1.00 0.00 C ATOM 487 O ILE A 35 -1.794 -7.531 1.668 1.00 0.00 O ATOM 488 CB ILE A 35 -0.482 -5.664 -0.320 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.597 -4.642 -0.681 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.547 -5.724 -1.406 1.00 0.00 C ATOM 491 CD1 ILE A 35 0.041 -3.321 -1.164 1.00 0.00 C ATOM 0 H ILE A 35 0.837 -5.415 1.784 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.617 -4.348 0.956 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.014 -6.646 -0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.225 -4.465 0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.239 -5.062 -1.456 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.081 -5.972 -2.359 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.283 -6.487 -1.152 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.041 -4.756 -1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.863 -2.645 -1.402 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.564 -3.485 -2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.578 -2.879 -0.383 1.00 0.00 H new ATOM 503 N LEU A 36 -3.418 -5.998 1.392 1.00 0.00 N ATOM 504 CA LEU A 36 -4.498 -6.924 1.715 1.00 0.00 C ATOM 505 C LEU A 36 -5.250 -7.344 0.457 1.00 0.00 C ATOM 506 O LEU A 36 -5.498 -8.528 0.235 1.00 0.00 O ATOM 507 CB LEU A 36 -5.465 -6.283 2.712 1.00 0.00 C ATOM 508 CG LEU A 36 -4.869 -5.881 4.061 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.824 -4.969 4.816 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.540 -7.115 4.889 1.00 0.00 C ATOM 0 H LEU A 36 -3.726 -5.052 1.169 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.058 -7.813 2.166 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.897 -5.396 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.284 -6.979 2.892 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.944 -5.334 3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.383 -4.693 5.774 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.008 -4.069 4.229 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.766 -5.490 4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.117 -6.809 5.846 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.450 -7.690 5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.818 -7.731 4.353 1.00 0.00 H new ATOM 522 N ASN A 37 -5.609 -6.363 -0.366 1.00 0.00 N ATOM 523 CA ASN A 37 -6.333 -6.631 -1.604 1.00 0.00 C ATOM 524 C ASN A 37 -5.752 -5.820 -2.759 1.00 0.00 C ATOM 525 O ASN A 37 -5.407 -4.649 -2.598 1.00 0.00 O ATOM 526 CB ASN A 37 -7.817 -6.304 -1.432 1.00 0.00 C ATOM 527 CG ASN A 37 -8.602 -7.467 -0.855 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.848 -8.463 -1.535 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.999 -7.344 0.407 1.00 0.00 N ATOM 0 H ASN A 37 -5.411 -5.377 -0.198 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.226 -7.690 -1.837 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.922 -5.438 -0.778 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.240 -6.027 -2.398 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.530 -8.094 0.850 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.772 -6.500 0.933 1.00 0.00 H new ATOM 647 N PHE A 46 -7.003 0.802 -6.781 1.00 0.00 N ATOM 648 CA PHE A 46 -6.304 1.124 -5.542 1.00 0.00 C ATOM 649 C PHE A 46 -6.153 -0.116 -4.665 1.00 0.00 C ATOM 650 O PHE A 46 -7.020 -0.989 -4.652 1.00 0.00 O ATOM 651 CB PHE A 46 -7.054 2.216 -4.777 1.00 0.00 C ATOM 652 CG PHE A 46 -6.891 3.585 -5.372 1.00 0.00 C ATOM 653 CD1 PHE A 46 -7.249 3.830 -6.688 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.381 4.628 -4.615 1.00 0.00 C ATOM 655 CE1 PHE A 46 -7.100 5.089 -7.238 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.230 5.889 -5.160 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.591 6.120 -6.473 1.00 0.00 C ATOM 0 HA PHE A 46 -5.310 1.489 -5.799 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.114 1.965 -4.748 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.702 2.233 -3.745 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.649 3.028 -7.291 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.098 4.453 -3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.381 5.267 -8.265 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.830 6.693 -4.560 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.475 7.105 -6.901 1.00 0.00 H new ATOM 667 N TRP A 47 -5.045 -0.185 -3.935 1.00 0.00 N ATOM 668 CA TRP A 47 -4.779 -1.317 -3.056 1.00 0.00 C ATOM 669 C TRP A 47 -5.071 -0.958 -1.603 1.00 0.00 C ATOM 670 O TRP A 47 -4.734 0.133 -1.145 1.00 0.00 O ATOM 671 CB TRP A 47 -3.326 -1.771 -3.200 1.00 0.00 C ATOM 672 CG TRP A 47 -2.993 -2.269 -4.574 1.00 0.00 C ATOM 673 CD1 TRP A 47 -3.875 -2.654 -5.543 1.00 0.00 C ATOM 674 CD2 TRP A 47 -1.684 -2.436 -5.131 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.194 -3.051 -6.668 1.00 0.00 N ATOM 676 CE2 TRP A 47 -1.849 -2.925 -6.442 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.390 -2.218 -4.651 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -0.768 -3.201 -7.274 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.682 -2.491 -5.479 1.00 0.00 C ATOM 680 CH2 TRP A 47 0.488 -2.978 -6.779 1.00 0.00 C ATOM 0 H TRP A 47 -4.317 0.530 -3.935 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.438 -2.135 -3.348 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -2.667 -0.939 -2.953 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.126 -2.561 -2.476 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -4.950 -2.647 -5.440 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -3.621 -3.385 -7.532 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.231 -1.843 -3.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.915 -3.578 -8.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.687 -2.326 -5.118 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.346 -3.181 -7.402 1.00 0.00 H new ATOM 691 N GLU A 48 -5.698 -1.884 -0.883 1.00 0.00 N ATOM 692 CA GLU A 48 -6.034 -1.662 0.518 1.00 0.00 C ATOM 693 C GLU A 48 -5.033 -2.360 1.435 1.00 0.00 C ATOM 694 O GLU A 48 -4.801 -3.562 1.318 1.00 0.00 O ATOM 695 CB GLU A 48 -7.449 -2.167 0.812 1.00 0.00 C ATOM 696 CG GLU A 48 -7.965 -1.766 2.183 1.00 0.00 C ATOM 697 CD GLU A 48 -9.104 -2.648 2.659 1.00 0.00 C ATOM 698 OE1 GLU A 48 -8.976 -3.886 2.557 1.00 0.00 O ATOM 699 OE2 GLU A 48 -10.121 -2.100 3.132 1.00 0.00 O ATOM 0 H GLU A 48 -5.983 -2.793 -1.247 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.991 -0.590 0.710 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.128 -1.783 0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.462 -3.254 0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.148 -1.814 2.903 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.302 -0.730 2.152 1.00 0.00 H new ATOM 706 N GLY A 49 -4.442 -1.594 2.347 1.00 0.00 N ATOM 707 CA GLY A 49 -3.472 -2.155 3.270 1.00 0.00 C ATOM 708 C GLY A 49 -3.593 -1.570 4.663 1.00 0.00 C ATOM 709 O GLY A 49 -4.216 -0.526 4.853 1.00 0.00 O ATOM 0 H GLY A 49 -4.617 -0.596 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.605 -3.236 3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.467 -1.975 2.890 1.00 0.00 H new ATOM 713 N GLU A 50 -2.995 -2.245 5.640 1.00 0.00 N ATOM 714 CA GLU A 50 -3.041 -1.786 7.024 1.00 0.00 C ATOM 715 C GLU A 50 -1.697 -1.201 7.448 1.00 0.00 C ATOM 716 O GLU A 50 -0.644 -1.779 7.180 1.00 0.00 O ATOM 717 CB GLU A 50 -3.425 -2.939 7.954 1.00 0.00 C ATOM 718 CG GLU A 50 -3.414 -2.563 9.426 1.00 0.00 C ATOM 719 CD GLU A 50 -3.187 -3.757 10.332 1.00 0.00 C ATOM 720 OE1 GLU A 50 -4.005 -4.699 10.290 1.00 0.00 O ATOM 721 OE2 GLU A 50 -2.189 -3.749 11.083 1.00 0.00 O ATOM 0 H GLU A 50 -2.474 -3.110 5.499 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.797 -1.004 7.096 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.420 -3.295 7.686 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.736 -3.768 7.794 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.632 -1.824 9.602 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.362 -2.091 9.684 1.00 0.00 H new ATOM 793 N ILE A 55 -6.629 1.525 8.306 1.00 0.00 N ATOM 794 CA ILE A 55 -7.103 0.795 7.137 1.00 0.00 C ATOM 795 C ILE A 55 -7.695 1.743 6.100 1.00 0.00 C ATOM 796 O ILE A 55 -8.774 2.300 6.297 1.00 0.00 O ATOM 797 CB ILE A 55 -8.163 -0.255 7.520 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.584 -1.252 8.526 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.665 -0.979 6.279 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.629 -2.131 9.177 1.00 0.00 C ATOM 0 HA ILE A 55 -6.238 0.287 6.710 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.006 0.255 7.985 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.854 -1.884 8.020 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.048 -0.704 9.301 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.413 -1.718 6.566 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -9.111 -0.259 5.593 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.831 -1.480 5.788 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.146 -2.812 9.878 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.346 -1.508 9.712 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.149 -2.707 8.411 1.00 0.00 H new ATOM 812 N GLY A 56 -6.981 1.920 4.992 1.00 0.00 N ATOM 813 CA GLY A 56 -7.453 2.800 3.938 1.00 0.00 C ATOM 814 C GLY A 56 -7.082 2.300 2.556 1.00 0.00 C ATOM 815 O GLY A 56 -6.814 1.113 2.369 1.00 0.00 O ATOM 0 H GLY A 56 -6.085 1.470 4.806 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.537 2.896 4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.034 3.796 4.085 1.00 0.00 H new ATOM 819 N VAL A 57 -7.068 3.207 1.584 1.00 0.00 N ATOM 820 CA VAL A 57 -6.729 2.851 0.212 1.00 0.00 C ATOM 821 C VAL A 57 -5.725 3.835 -0.378 1.00 0.00 C ATOM 822 O VAL A 57 -5.847 5.047 -0.198 1.00 0.00 O ATOM 823 CB VAL A 57 -7.981 2.812 -0.684 1.00 0.00 C ATOM 824 CG1 VAL A 57 -8.952 1.747 -0.199 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.650 4.178 -0.723 1.00 0.00 C ATOM 0 H VAL A 57 -7.288 4.194 1.722 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.284 1.857 0.244 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.674 2.554 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.830 1.734 -0.844 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.466 0.772 -0.228 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.256 1.971 0.824 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.533 4.133 -1.361 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -8.945 4.468 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.952 4.914 -1.122 1.00 0.00 H new ATOM 835 N PHE A 58 -4.732 3.306 -1.085 1.00 0.00 N ATOM 836 CA PHE A 58 -3.705 4.138 -1.703 1.00 0.00 C ATOM 837 C PHE A 58 -3.623 3.877 -3.204 1.00 0.00 C ATOM 838 O PHE A 58 -4.036 2.828 -3.700 1.00 0.00 O ATOM 839 CB PHE A 58 -2.346 3.874 -1.052 1.00 0.00 C ATOM 840 CG PHE A 58 -2.112 2.429 -0.717 1.00 0.00 C ATOM 841 CD1 PHE A 58 -2.810 1.822 0.314 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.194 1.678 -1.434 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.596 0.492 0.624 1.00 0.00 C ATOM 844 CE2 PHE A 58 -0.977 0.347 -1.128 1.00 0.00 C ATOM 845 CZ PHE A 58 -1.679 -0.246 -0.098 1.00 0.00 C ATOM 0 H PHE A 58 -4.616 2.305 -1.244 1.00 0.00 H new ATOM 0 HA PHE A 58 -3.977 5.182 -1.549 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.558 4.215 -1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.267 4.467 -0.141 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.529 2.394 0.882 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.642 2.137 -2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.146 0.030 1.431 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.259 -0.228 -1.694 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.511 -1.285 0.143 1.00 0.00 H new ATOM 855 N PRO A 59 -3.078 4.852 -3.945 1.00 0.00 N ATOM 856 CA PRO A 59 -2.928 4.752 -5.400 1.00 0.00 C ATOM 857 C PRO A 59 -1.878 3.723 -5.805 1.00 0.00 C ATOM 858 O PRO A 59 -1.591 3.548 -6.989 1.00 0.00 O ATOM 859 CB PRO A 59 -2.484 6.159 -5.809 1.00 0.00 C ATOM 860 CG PRO A 59 -1.831 6.718 -4.593 1.00 0.00 C ATOM 861 CD PRO A 59 -2.564 6.129 -3.420 1.00 0.00 C ATOM 0 HA PRO A 59 -3.848 4.424 -5.883 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.792 6.127 -6.651 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.333 6.768 -6.118 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.773 6.456 -4.563 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.891 7.806 -4.584 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.902 5.976 -2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.371 6.779 -3.083 1.00 0.00 H new ATOM 869 N SER A 60 -1.309 3.044 -4.814 1.00 0.00 N ATOM 870 CA SER A 60 -0.288 2.034 -5.068 1.00 0.00 C ATOM 871 C SER A 60 0.731 2.536 -6.087 1.00 0.00 C ATOM 872 O SER A 60 1.245 1.766 -6.899 1.00 0.00 O ATOM 873 CB SER A 60 -0.933 0.741 -5.569 1.00 0.00 C ATOM 874 OG SER A 60 -1.979 0.326 -4.708 1.00 0.00 O ATOM 0 H SER A 60 -1.537 3.175 -3.829 1.00 0.00 H new ATOM 0 HA SER A 60 0.230 1.833 -4.130 1.00 0.00 H new ATOM 0 HB2 SER A 60 -1.324 0.892 -6.575 1.00 0.00 H new ATOM 0 HB3 SER A 60 -0.179 -0.043 -5.635 1.00 0.00 H new ATOM 0 HG SER A 60 -2.414 -0.468 -5.082 1.00 0.00 H new ATOM 880 N VAL A 61 1.018 3.833 -6.039 1.00 0.00 N ATOM 881 CA VAL A 61 1.975 4.439 -6.956 1.00 0.00 C ATOM 882 C VAL A 61 3.080 5.165 -6.197 1.00 0.00 C ATOM 883 O VAL A 61 4.209 5.275 -6.675 1.00 0.00 O ATOM 884 CB VAL A 61 1.286 5.431 -7.912 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.126 4.760 -8.632 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.814 6.661 -7.152 1.00 0.00 C ATOM 0 H VAL A 61 0.601 4.484 -5.374 1.00 0.00 H new ATOM 0 HA VAL A 61 2.411 3.628 -7.539 1.00 0.00 H new ATOM 0 HB VAL A 61 2.010 5.751 -8.661 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.349 5.476 -9.303 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.497 3.913 -9.209 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.603 4.410 -7.901 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.330 7.352 -7.842 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.105 6.362 -6.380 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.669 7.152 -6.688 1.00 0.00 H new ATOM 896 N LEU A 62 2.747 5.661 -5.010 1.00 0.00 N ATOM 897 CA LEU A 62 3.711 6.377 -4.182 1.00 0.00 C ATOM 898 C LEU A 62 4.496 5.411 -3.301 1.00 0.00 C ATOM 899 O LEU A 62 5.233 5.829 -2.407 1.00 0.00 O ATOM 900 CB LEU A 62 2.996 7.413 -3.312 1.00 0.00 C ATOM 901 CG LEU A 62 2.295 8.548 -4.059 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.464 9.385 -3.099 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.312 9.417 -4.784 1.00 0.00 C ATOM 0 H LEU A 62 1.817 5.580 -4.600 1.00 0.00 H new ATOM 0 HA LEU A 62 4.411 6.888 -4.843 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.256 6.896 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.725 7.850 -2.629 1.00 0.00 H new ATOM 0 HG LEU A 62 1.626 8.111 -4.800 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.972 10.188 -3.648 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.711 8.755 -2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.112 9.813 -2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.795 10.220 -5.310 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.006 9.845 -4.061 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.864 8.810 -5.501 1.00 0.00 H new ATOM 915 N VAL A 63 4.336 4.118 -3.561 1.00 0.00 N ATOM 916 CA VAL A 63 5.032 3.092 -2.794 1.00 0.00 C ATOM 917 C VAL A 63 5.946 2.262 -3.688 1.00 0.00 C ATOM 918 O VAL A 63 5.876 2.349 -4.914 1.00 0.00 O ATOM 919 CB VAL A 63 4.040 2.153 -2.081 1.00 0.00 C ATOM 920 CG1 VAL A 63 3.131 2.944 -1.152 1.00 0.00 C ATOM 921 CG2 VAL A 63 3.226 1.368 -3.098 1.00 0.00 C ATOM 0 H VAL A 63 3.730 3.756 -4.297 1.00 0.00 H new ATOM 0 HA VAL A 63 5.632 3.610 -2.046 1.00 0.00 H new ATOM 0 HB VAL A 63 4.606 1.443 -1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.437 2.265 -0.657 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.734 3.457 -0.402 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.570 3.678 -1.730 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.530 0.710 -2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.668 2.060 -3.729 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.896 0.771 -3.717 1.00 0.00 H new ATOM 931 N GLU A 64 6.803 1.458 -3.067 1.00 0.00 N ATOM 932 CA GLU A 64 7.731 0.613 -3.808 1.00 0.00 C ATOM 933 C GLU A 64 7.682 -0.826 -3.301 1.00 0.00 C ATOM 934 O GLU A 64 7.433 -1.069 -2.121 1.00 0.00 O ATOM 935 CB GLU A 64 9.157 1.157 -3.691 1.00 0.00 C ATOM 936 CG GLU A 64 9.775 0.954 -2.318 1.00 0.00 C ATOM 937 CD GLU A 64 11.288 0.862 -2.368 1.00 0.00 C ATOM 938 OE1 GLU A 64 11.927 1.845 -2.798 1.00 0.00 O ATOM 939 OE2 GLU A 64 11.832 -0.192 -1.977 1.00 0.00 O ATOM 0 H GLU A 64 6.874 1.374 -2.053 1.00 0.00 H new ATOM 0 HA GLU A 64 7.431 0.622 -4.856 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.785 0.671 -4.438 1.00 0.00 H new ATOM 0 HB3 GLU A 64 9.151 2.222 -3.924 1.00 0.00 H new ATOM 0 HG2 GLU A 64 9.486 1.780 -1.668 1.00 0.00 H new ATOM 0 HG3 GLU A 64 9.374 0.043 -1.874 1.00 0.00 H new ATOM 946 N GLU A 65 7.919 -1.774 -4.202 1.00 0.00 N ATOM 947 CA GLU A 65 7.900 -3.188 -3.846 1.00 0.00 C ATOM 948 C GLU A 65 9.203 -3.594 -3.163 1.00 0.00 C ATOM 949 O GLU A 65 10.290 -3.204 -3.592 1.00 0.00 O ATOM 950 CB GLU A 65 7.673 -4.047 -5.091 1.00 0.00 C ATOM 951 CG GLU A 65 6.304 -3.856 -5.721 1.00 0.00 C ATOM 952 CD GLU A 65 6.285 -4.213 -7.195 1.00 0.00 C ATOM 953 OE1 GLU A 65 6.938 -5.208 -7.572 1.00 0.00 O ATOM 954 OE2 GLU A 65 5.619 -3.496 -7.971 1.00 0.00 O ATOM 0 H GLU A 65 8.126 -1.589 -5.183 1.00 0.00 H new ATOM 0 HA GLU A 65 7.079 -3.350 -3.148 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.439 -3.811 -5.829 1.00 0.00 H new ATOM 0 HB3 GLU A 65 7.798 -5.097 -4.826 1.00 0.00 H new ATOM 0 HG2 GLU A 65 5.576 -4.471 -5.193 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.993 -2.818 -5.598 1.00 0.00 H new ATOM 961 N LEU A 66 9.086 -4.380 -2.099 1.00 0.00 N ATOM 962 CA LEU A 66 10.254 -4.841 -1.356 1.00 0.00 C ATOM 963 C LEU A 66 10.682 -6.229 -1.821 1.00 0.00 C ATOM 964 O LEU A 66 9.891 -6.972 -2.400 1.00 0.00 O ATOM 965 CB LEU A 66 9.952 -4.863 0.144 1.00 0.00 C ATOM 966 CG LEU A 66 9.755 -3.501 0.809 1.00 0.00 C ATOM 967 CD1 LEU A 66 9.060 -3.658 2.153 1.00 0.00 C ATOM 968 CD2 LEU A 66 11.091 -2.791 0.978 1.00 0.00 C ATOM 0 H LEU A 66 8.194 -4.712 -1.731 1.00 0.00 H new ATOM 0 HA LEU A 66 11.073 -4.147 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 66 9.052 -5.457 0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.768 -5.378 0.651 1.00 0.00 H new ATOM 0 HG LEU A 66 9.121 -2.892 0.164 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.928 -2.678 2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.085 -4.124 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.667 -4.285 2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.931 -1.823 1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.749 -3.397 1.601 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.551 -2.644 0.001 1.00 0.00 H new