USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 477 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 10 SER OG : rot -1:sc= 0.7 USER MOD Single : A 18 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.36) USER MOD Single : A 19 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 107:sc= 0.504 USER MOD Single : A 41 GLN : amide:sc= -0.233 K(o=-0.23,f=-2.9!) USER MOD Single : A 42 ASN : amide:sc= -0.263 K(o=-0.26,f=-2.8!) USER MOD Single : A 43 ASN : amide:sc= -3.95! C(o=-3.9!,f=-3!) USER MOD Single : A 46 ASN : amide:sc= 0.00256 X(o=0.0026,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0969 K(o=-0.097,f=-0.65) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 70:sc= -0.965 USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -0.219 K(o=-0.22,f=-2.7!) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -67:sc= 1.26 USER MOD Single : A 63 TYR OH : rot 30:sc= 0 USER MOD Single : A 65 GLN : amide:sc= -0.0155 X(o=-0.015,f=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 12.239 -6.626 0.441 1.00 0.00 N ATOM 105 CA SER A 10 12.192 -7.452 -0.753 1.00 0.00 C ATOM 106 C SER A 10 10.745 -7.613 -1.222 1.00 0.00 C ATOM 107 O SER A 10 9.811 -7.325 -0.475 1.00 0.00 O ATOM 108 CB SER A 10 12.823 -8.822 -0.499 1.00 0.00 C ATOM 109 OG SER A 10 13.039 -9.062 0.889 1.00 0.00 O ATOM 0 HA SER A 10 12.767 -6.956 -1.535 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.176 -9.600 -0.905 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.773 -8.888 -1.030 1.00 0.00 H new ATOM 0 HG SER A 10 12.749 -8.281 1.405 1.00 0.00 H new ATOM 115 N PRO A 11 10.601 -8.084 -2.490 1.00 0.00 N ATOM 116 CA PRO A 11 9.283 -8.287 -3.067 1.00 0.00 C ATOM 117 C PRO A 11 8.617 -9.537 -2.490 1.00 0.00 C ATOM 118 O PRO A 11 9.299 -10.455 -2.036 1.00 0.00 O ATOM 119 CB PRO A 11 9.520 -8.378 -4.566 1.00 0.00 C ATOM 120 CG PRO A 11 10.998 -8.689 -4.736 1.00 0.00 C ATOM 121 CD PRO A 11 11.684 -8.435 -3.403 1.00 0.00 C ATOM 0 HA PRO A 11 8.593 -7.476 -2.834 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.903 -9.158 -5.012 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.258 -7.442 -5.060 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.137 -9.725 -5.046 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.433 -8.062 -5.515 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.221 -9.319 -3.059 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.414 -7.629 -3.480 1.00 0.00 H new ATOM 129 N PRO A 12 7.258 -9.534 -2.526 1.00 0.00 N ATOM 130 CA PRO A 12 6.492 -10.657 -2.012 1.00 0.00 C ATOM 131 C PRO A 12 6.549 -11.846 -2.973 1.00 0.00 C ATOM 132 O PRO A 12 7.046 -11.721 -4.092 1.00 0.00 O ATOM 133 CB PRO A 12 5.085 -10.117 -1.817 1.00 0.00 C ATOM 134 CG PRO A 12 5.001 -8.856 -2.661 1.00 0.00 C ATOM 135 CD PRO A 12 6.416 -8.465 -3.056 1.00 0.00 C ATOM 0 HA PRO A 12 6.890 -11.043 -1.073 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.339 -10.847 -2.131 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.893 -9.897 -0.767 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.391 -9.030 -3.548 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.525 -8.052 -2.100 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.516 -8.382 -4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.692 -7.498 -2.635 1.00 0.00 H new ATOM 143 N GLU A 13 6.034 -12.972 -2.503 1.00 0.00 N ATOM 144 CA GLU A 13 6.020 -14.182 -3.307 1.00 0.00 C ATOM 145 C GLU A 13 4.773 -14.216 -4.193 1.00 0.00 C ATOM 146 O GLU A 13 4.879 -14.302 -5.416 1.00 0.00 O ATOM 147 CB GLU A 13 6.098 -15.428 -2.423 1.00 0.00 C ATOM 148 CG GLU A 13 6.985 -16.499 -3.062 1.00 0.00 C ATOM 149 CD GLU A 13 6.655 -17.886 -2.508 1.00 0.00 C ATOM 150 OE1 GLU A 13 5.721 -18.509 -3.057 1.00 0.00 O ATOM 151 OE2 GLU A 13 7.344 -18.293 -1.548 1.00 0.00 O ATOM 0 H GLU A 13 5.623 -13.072 -1.575 1.00 0.00 H new ATOM 0 HA GLU A 13 6.900 -14.177 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.494 -15.159 -1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.097 -15.828 -2.263 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.847 -16.493 -4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.033 -16.268 -2.873 1.00 0.00 H new ATOM 158 N ASP A 14 3.621 -14.146 -3.543 1.00 0.00 N ATOM 159 CA ASP A 14 2.356 -14.167 -4.257 1.00 0.00 C ATOM 160 C ASP A 14 2.362 -13.075 -5.329 1.00 0.00 C ATOM 161 O ASP A 14 2.284 -11.889 -5.012 1.00 0.00 O ATOM 162 CB ASP A 14 1.185 -13.895 -3.311 1.00 0.00 C ATOM 163 CG ASP A 14 0.262 -15.090 -3.063 1.00 0.00 C ATOM 164 OD1 ASP A 14 0.773 -16.228 -3.149 1.00 0.00 O ATOM 165 OD2 ASP A 14 -0.932 -14.839 -2.794 1.00 0.00 O ATOM 0 H ASP A 14 3.537 -14.075 -2.529 1.00 0.00 H new ATOM 0 HA ASP A 14 2.237 -15.154 -4.703 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.582 -13.557 -2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.592 -13.076 -3.717 1.00 0.00 H new ATOM 170 N GLU A 15 2.454 -13.515 -6.575 1.00 0.00 N ATOM 171 CA GLU A 15 2.470 -12.590 -7.696 1.00 0.00 C ATOM 172 C GLU A 15 1.213 -11.719 -7.684 1.00 0.00 C ATOM 173 O GLU A 15 1.299 -10.497 -7.798 1.00 0.00 O ATOM 174 CB GLU A 15 2.606 -13.339 -9.023 1.00 0.00 C ATOM 175 CG GLU A 15 3.562 -12.609 -9.969 1.00 0.00 C ATOM 176 CD GLU A 15 3.655 -13.329 -11.316 1.00 0.00 C ATOM 177 OE1 GLU A 15 2.614 -13.874 -11.742 1.00 0.00 O ATOM 178 OE2 GLU A 15 4.766 -13.317 -11.890 1.00 0.00 O ATOM 0 H GLU A 15 2.518 -14.500 -6.833 1.00 0.00 H new ATOM 0 HA GLU A 15 3.339 -11.940 -7.593 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.972 -14.349 -8.839 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.627 -13.435 -9.492 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.218 -11.586 -10.122 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.552 -12.548 -9.516 1.00 0.00 H new ATOM 185 N GLU A 16 0.074 -12.381 -7.544 1.00 0.00 N ATOM 186 CA GLU A 16 -1.200 -11.683 -7.516 1.00 0.00 C ATOM 187 C GLU A 16 -1.118 -10.467 -6.590 1.00 0.00 C ATOM 188 O GLU A 16 -1.821 -9.479 -6.793 1.00 0.00 O ATOM 189 CB GLU A 16 -2.331 -12.621 -7.090 1.00 0.00 C ATOM 190 CG GLU A 16 -2.661 -13.620 -8.201 1.00 0.00 C ATOM 191 CD GLU A 16 -4.068 -13.382 -8.752 1.00 0.00 C ATOM 192 OE1 GLU A 16 -4.299 -12.260 -9.252 1.00 0.00 O ATOM 193 OE2 GLU A 16 -4.881 -14.327 -8.660 1.00 0.00 O ATOM 0 H GLU A 16 0.007 -13.394 -7.449 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.423 -11.334 -8.524 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.042 -13.158 -6.187 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.219 -12.038 -6.844 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.931 -13.529 -9.006 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.585 -14.637 -7.815 1.00 0.00 H new ATOM 200 N ALA A 17 -0.253 -10.581 -5.592 1.00 0.00 N ATOM 201 CA ALA A 17 -0.070 -9.504 -4.634 1.00 0.00 C ATOM 202 C ALA A 17 0.756 -8.388 -5.279 1.00 0.00 C ATOM 203 O ALA A 17 0.309 -7.245 -5.355 1.00 0.00 O ATOM 204 CB ALA A 17 0.584 -10.054 -3.365 1.00 0.00 C ATOM 0 H ALA A 17 0.328 -11.403 -5.426 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.032 -9.079 -4.347 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.721 -9.246 -2.647 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.055 -10.822 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.553 -10.487 -3.613 1.00 0.00 H new ATOM 210 N LYS A 18 1.946 -8.760 -5.726 1.00 0.00 N ATOM 211 CA LYS A 18 2.838 -7.806 -6.362 1.00 0.00 C ATOM 212 C LYS A 18 2.026 -6.880 -7.269 1.00 0.00 C ATOM 213 O LYS A 18 2.386 -5.720 -7.460 1.00 0.00 O ATOM 214 CB LYS A 18 3.974 -8.533 -7.084 1.00 0.00 C ATOM 215 CG LYS A 18 5.332 -7.931 -6.718 1.00 0.00 C ATOM 216 CD LYS A 18 6.474 -8.868 -7.117 1.00 0.00 C ATOM 217 CE LYS A 18 6.998 -8.529 -8.514 1.00 0.00 C ATOM 218 NZ LYS A 18 6.191 -9.210 -9.550 1.00 0.00 N ATOM 0 H LYS A 18 2.313 -9.709 -5.660 1.00 0.00 H new ATOM 0 HA LYS A 18 3.319 -7.177 -5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.959 -9.591 -6.821 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.823 -8.470 -8.162 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.454 -6.970 -7.218 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.372 -7.740 -5.646 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.284 -8.789 -6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.126 -9.901 -7.096 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.965 -7.451 -8.669 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.042 -8.831 -8.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.817 -9.759 -10.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.509 -9.849 -9.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.679 -8.501 -10.113 1.00 0.00 H new ATOM 232 N ASN A 19 0.944 -7.428 -7.803 1.00 0.00 N ATOM 233 CA ASN A 19 0.077 -6.666 -8.685 1.00 0.00 C ATOM 234 C ASN A 19 -0.950 -5.901 -7.848 1.00 0.00 C ATOM 235 O ASN A 19 -1.108 -4.691 -8.007 1.00 0.00 O ATOM 236 CB ASN A 19 -0.684 -7.587 -9.641 1.00 0.00 C ATOM 237 CG ASN A 19 -0.664 -7.035 -11.068 1.00 0.00 C ATOM 238 OD1 ASN A 19 -0.398 -5.868 -11.306 1.00 0.00 O ATOM 239 ND2 ASN A 19 -0.960 -7.935 -12.000 1.00 0.00 N ATOM 0 H ASN A 19 0.648 -8.391 -7.642 1.00 0.00 H new ATOM 0 HA ASN A 19 0.700 -5.983 -9.262 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.238 -8.581 -9.626 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.715 -7.695 -9.304 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.974 -7.665 -12.984 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.173 -8.896 -11.732 1.00 0.00 H new ATOM 246 N LEU A 20 -1.622 -6.637 -6.975 1.00 0.00 N ATOM 247 CA LEU A 20 -2.629 -6.043 -6.113 1.00 0.00 C ATOM 248 C LEU A 20 -2.014 -4.867 -5.352 1.00 0.00 C ATOM 249 O LEU A 20 -2.566 -3.768 -5.349 1.00 0.00 O ATOM 250 CB LEU A 20 -3.250 -7.106 -5.205 1.00 0.00 C ATOM 251 CG LEU A 20 -4.402 -7.913 -5.807 1.00 0.00 C ATOM 252 CD1 LEU A 20 -5.080 -8.778 -4.743 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.398 -6.998 -6.522 1.00 0.00 C ATOM 0 H LEU A 20 -1.489 -7.640 -6.846 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.451 -5.643 -6.707 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.466 -7.800 -4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.610 -6.617 -4.300 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.990 -8.589 -6.557 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.895 -9.341 -5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.353 -9.470 -4.319 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.476 -8.140 -3.953 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.207 -7.597 -6.941 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.808 -6.281 -5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.890 -6.463 -7.324 1.00 0.00 H new ATOM 265 N ALA A 21 -0.878 -5.138 -4.726 1.00 0.00 N ATOM 266 CA ALA A 21 -0.181 -4.116 -3.963 1.00 0.00 C ATOM 267 C ALA A 21 0.023 -2.880 -4.842 1.00 0.00 C ATOM 268 O ALA A 21 -0.578 -1.835 -4.599 1.00 0.00 O ATOM 269 CB ALA A 21 1.139 -4.682 -3.438 1.00 0.00 C ATOM 0 H ALA A 21 -0.423 -6.051 -4.732 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.772 -3.812 -3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.662 -3.915 -2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.937 -5.540 -2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.760 -4.995 -4.277 1.00 0.00 H new ATOM 275 N GLU A 22 0.873 -3.041 -5.846 1.00 0.00 N ATOM 276 CA GLU A 22 1.163 -1.952 -6.762 1.00 0.00 C ATOM 277 C GLU A 22 -0.119 -1.190 -7.105 1.00 0.00 C ATOM 278 O GLU A 22 -0.263 -0.020 -6.754 1.00 0.00 O ATOM 279 CB GLU A 22 1.850 -2.468 -8.028 1.00 0.00 C ATOM 280 CG GLU A 22 3.107 -1.655 -8.340 1.00 0.00 C ATOM 281 CD GLU A 22 2.945 -0.873 -9.645 1.00 0.00 C ATOM 282 OE1 GLU A 22 1.832 -0.344 -9.855 1.00 0.00 O ATOM 283 OE2 GLU A 22 3.937 -0.822 -10.404 1.00 0.00 O ATOM 0 H GLU A 22 1.370 -3.909 -6.045 1.00 0.00 H new ATOM 0 HA GLU A 22 1.850 -1.264 -6.270 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.114 -3.518 -7.901 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.159 -2.413 -8.869 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.310 -0.965 -7.521 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.966 -2.322 -8.416 1.00 0.00 H new ATOM 290 N LYS A 23 -1.017 -1.885 -7.787 1.00 0.00 N ATOM 291 CA LYS A 23 -2.282 -1.290 -8.182 1.00 0.00 C ATOM 292 C LYS A 23 -2.818 -0.434 -7.033 1.00 0.00 C ATOM 293 O LYS A 23 -3.013 0.771 -7.189 1.00 0.00 O ATOM 294 CB LYS A 23 -3.259 -2.369 -8.652 1.00 0.00 C ATOM 295 CG LYS A 23 -3.260 -2.480 -10.178 1.00 0.00 C ATOM 296 CD LYS A 23 -4.577 -3.072 -10.685 1.00 0.00 C ATOM 297 CE LYS A 23 -4.325 -4.290 -11.576 1.00 0.00 C ATOM 298 NZ LYS A 23 -5.481 -4.527 -12.468 1.00 0.00 N ATOM 0 H LYS A 23 -0.893 -2.855 -8.076 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.141 -0.627 -9.036 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.985 -3.329 -8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.263 -2.133 -8.300 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.107 -1.494 -10.618 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.428 -3.106 -10.501 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.200 -3.359 -9.838 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.128 -2.316 -11.244 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.425 -4.133 -12.171 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.149 -5.170 -10.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.294 -5.357 -13.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.332 -4.698 -11.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.631 -3.693 -13.071 1.00 0.00 H new ATOM 312 N LEU A 24 -3.042 -1.089 -5.903 1.00 0.00 N ATOM 313 CA LEU A 24 -3.552 -0.403 -4.728 1.00 0.00 C ATOM 314 C LEU A 24 -2.835 0.939 -4.575 1.00 0.00 C ATOM 315 O LEU A 24 -3.428 1.993 -4.798 1.00 0.00 O ATOM 316 CB LEU A 24 -3.445 -1.302 -3.495 1.00 0.00 C ATOM 317 CG LEU A 24 -4.695 -1.390 -2.618 1.00 0.00 C ATOM 318 CD1 LEU A 24 -5.026 -0.031 -1.997 1.00 0.00 C ATOM 319 CD2 LEU A 24 -5.876 -1.965 -3.402 1.00 0.00 C ATOM 0 H LEU A 24 -2.880 -2.088 -5.776 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.614 -0.186 -4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.185 -2.308 -3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.619 -0.945 -2.880 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.489 -2.077 -1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.919 -0.121 -1.378 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.190 0.301 -1.381 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.205 0.697 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.752 -2.017 -2.755 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.093 -1.323 -4.256 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.626 -2.966 -3.755 1.00 0.00 H new ATOM 331 N ALA A 25 -1.568 0.857 -4.196 1.00 0.00 N ATOM 332 CA ALA A 25 -0.763 2.053 -4.011 1.00 0.00 C ATOM 333 C ALA A 25 -0.960 2.985 -5.208 1.00 0.00 C ATOM 334 O ALA A 25 -1.195 4.181 -5.035 1.00 0.00 O ATOM 335 CB ALA A 25 0.702 1.657 -3.815 1.00 0.00 C ATOM 0 H ALA A 25 -1.079 -0.019 -4.012 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.077 2.593 -3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.306 2.554 -3.676 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.792 1.019 -2.936 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.053 1.115 -4.693 1.00 0.00 H new ATOM 341 N ARG A 26 -0.858 2.404 -6.394 1.00 0.00 N ATOM 342 CA ARG A 26 -1.022 3.168 -7.618 1.00 0.00 C ATOM 343 C ARG A 26 -2.326 3.968 -7.574 1.00 0.00 C ATOM 344 O ARG A 26 -2.339 5.158 -7.883 1.00 0.00 O ATOM 345 CB ARG A 26 -1.035 2.251 -8.843 1.00 0.00 C ATOM 346 CG ARG A 26 -0.019 2.716 -9.887 1.00 0.00 C ATOM 347 CD ARG A 26 -0.208 4.198 -10.214 1.00 0.00 C ATOM 348 NE ARG A 26 0.015 4.431 -11.659 1.00 0.00 N ATOM 349 CZ ARG A 26 -0.192 5.604 -12.272 1.00 0.00 C ATOM 350 NH1 ARG A 26 -0.629 6.658 -11.570 1.00 0.00 N ATOM 351 NH2 ARG A 26 0.036 5.722 -13.587 1.00 0.00 N ATOM 0 H ARG A 26 -0.664 1.412 -6.533 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.176 3.850 -7.699 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.808 1.229 -8.539 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.033 2.239 -9.282 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.992 2.548 -9.516 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.128 2.123 -10.795 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.214 4.514 -9.937 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.488 4.799 -9.629 1.00 0.00 H new ATOM 0 HE ARG A 26 0.347 3.649 -12.223 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.804 6.567 -10.569 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.787 7.551 -12.036 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.367 4.919 -14.121 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.122 6.615 -14.054 1.00 0.00 H new ATOM 365 N PHE A 27 -3.391 3.281 -7.188 1.00 0.00 N ATOM 366 CA PHE A 27 -4.697 3.912 -7.100 1.00 0.00 C ATOM 367 C PHE A 27 -4.748 4.906 -5.937 1.00 0.00 C ATOM 368 O PHE A 27 -5.011 6.090 -6.139 1.00 0.00 O ATOM 369 CB PHE A 27 -5.716 2.799 -6.849 1.00 0.00 C ATOM 370 CG PHE A 27 -7.024 3.282 -6.219 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.828 4.143 -6.899 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.382 2.852 -4.980 1.00 0.00 C ATOM 373 CE1 PHE A 27 -9.042 4.592 -6.315 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.596 3.301 -4.396 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.400 4.161 -5.076 1.00 0.00 C ATOM 0 H PHE A 27 -3.376 2.294 -6.933 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.909 4.458 -8.019 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.941 2.306 -7.795 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.266 2.049 -6.198 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.543 4.485 -7.883 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.743 2.169 -4.440 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.681 5.276 -6.855 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.881 2.959 -3.412 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.324 4.502 -4.632 1.00 0.00 H new ATOM 385 N ILE A 28 -4.493 4.386 -4.745 1.00 0.00 N ATOM 386 CA ILE A 28 -4.506 5.213 -3.550 1.00 0.00 C ATOM 387 C ILE A 28 -3.593 6.422 -3.761 1.00 0.00 C ATOM 388 O ILE A 28 -3.839 7.494 -3.211 1.00 0.00 O ATOM 389 CB ILE A 28 -4.149 4.380 -2.318 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.317 3.481 -1.906 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.680 5.274 -1.168 1.00 0.00 C ATOM 392 CD1 ILE A 28 -4.958 2.645 -0.676 1.00 0.00 C ATOM 0 H ILE A 28 -4.276 3.403 -4.581 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.508 5.599 -3.365 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.316 3.727 -2.578 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.193 4.093 -1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.583 2.822 -2.733 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.433 4.656 -0.305 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.798 5.834 -1.479 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.475 5.970 -0.900 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.805 2.015 -0.404 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.096 2.017 -0.902 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.716 3.307 0.156 1.00 0.00 H new ATOM 404 N ALA A 29 -2.557 6.208 -4.559 1.00 0.00 N ATOM 405 CA ALA A 29 -1.605 7.267 -4.850 1.00 0.00 C ATOM 406 C ALA A 29 -2.274 8.319 -5.737 1.00 0.00 C ATOM 407 O ALA A 29 -1.860 9.477 -5.753 1.00 0.00 O ATOM 408 CB ALA A 29 -0.355 6.667 -5.497 1.00 0.00 C ATOM 0 H ALA A 29 -2.356 5.317 -5.013 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.290 7.763 -3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.359 7.461 -5.715 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.099 5.949 -4.814 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.631 6.163 -6.423 1.00 0.00 H new ATOM 414 N ASP A 30 -3.297 7.878 -6.454 1.00 0.00 N ATOM 415 CA ASP A 30 -4.027 8.767 -7.342 1.00 0.00 C ATOM 416 C ASP A 30 -5.001 9.614 -6.521 1.00 0.00 C ATOM 417 O ASP A 30 -5.542 10.600 -7.018 1.00 0.00 O ATOM 418 CB ASP A 30 -4.839 7.975 -8.369 1.00 0.00 C ATOM 419 CG ASP A 30 -4.811 8.539 -9.790 1.00 0.00 C ATOM 420 OD1 ASP A 30 -4.505 9.744 -9.916 1.00 0.00 O ATOM 421 OD2 ASP A 30 -5.096 7.753 -10.719 1.00 0.00 O ATOM 0 H ASP A 30 -3.638 6.917 -6.438 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.302 9.394 -7.861 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.466 6.951 -8.393 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.875 7.929 -8.033 1.00 0.00 H new ATOM 426 N GLY A 31 -5.193 9.199 -5.277 1.00 0.00 N ATOM 427 CA GLY A 31 -6.092 9.907 -4.383 1.00 0.00 C ATOM 428 C GLY A 31 -5.312 10.644 -3.292 1.00 0.00 C ATOM 429 O GLY A 31 -4.485 11.505 -3.590 1.00 0.00 O ATOM 0 H GLY A 31 -4.741 8.381 -4.868 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.690 10.619 -4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.786 9.202 -3.926 1.00 0.00 H new ATOM 433 N GLY A 32 -5.603 10.280 -2.052 1.00 0.00 N ATOM 434 CA GLY A 32 -4.939 10.895 -0.916 1.00 0.00 C ATOM 435 C GLY A 32 -5.425 10.285 0.400 1.00 0.00 C ATOM 436 O GLY A 32 -5.565 9.068 0.510 1.00 0.00 O ATOM 0 H GLY A 32 -6.290 9.566 -1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.861 10.763 -1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.130 11.968 -0.916 1.00 0.00 H new ATOM 440 N PRO A 33 -5.676 11.182 1.392 1.00 0.00 N ATOM 441 CA PRO A 33 -6.144 10.744 2.696 1.00 0.00 C ATOM 442 C PRO A 33 -7.618 10.338 2.642 1.00 0.00 C ATOM 443 O PRO A 33 -8.182 9.899 3.643 1.00 0.00 O ATOM 444 CB PRO A 33 -5.885 11.921 3.622 1.00 0.00 C ATOM 445 CG PRO A 33 -5.715 13.132 2.719 1.00 0.00 C ATOM 446 CD PRO A 33 -5.522 12.630 1.297 1.00 0.00 C ATOM 0 HA PRO A 33 -5.626 9.853 3.052 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.715 12.063 4.314 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.992 11.755 4.225 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.590 13.779 2.780 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.857 13.726 3.034 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.259 13.063 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.539 12.899 0.912 1.00 0.00 H new ATOM 454 N GLU A 34 -8.201 10.500 1.463 1.00 0.00 N ATOM 455 CA GLU A 34 -9.598 10.156 1.265 1.00 0.00 C ATOM 456 C GLU A 34 -9.722 8.741 0.696 1.00 0.00 C ATOM 457 O GLU A 34 -10.563 7.961 1.139 1.00 0.00 O ATOM 458 CB GLU A 34 -10.291 11.175 0.357 1.00 0.00 C ATOM 459 CG GLU A 34 -11.106 12.176 1.178 1.00 0.00 C ATOM 460 CD GLU A 34 -12.016 13.012 0.276 1.00 0.00 C ATOM 461 OE1 GLU A 34 -12.788 12.390 -0.485 1.00 0.00 O ATOM 462 OE2 GLU A 34 -11.919 14.255 0.368 1.00 0.00 O ATOM 0 H GLU A 34 -7.730 10.865 0.635 1.00 0.00 H new ATOM 0 HA GLU A 34 -10.098 10.182 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.546 11.706 -0.235 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -10.945 10.657 -0.345 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -11.708 11.643 1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -10.433 12.832 1.730 1.00 0.00 H new ATOM 469 N VAL A 35 -8.870 8.453 -0.278 1.00 0.00 N ATOM 470 CA VAL A 35 -8.874 7.146 -0.912 1.00 0.00 C ATOM 471 C VAL A 35 -8.372 6.099 0.084 1.00 0.00 C ATOM 472 O VAL A 35 -8.928 5.006 0.175 1.00 0.00 O ATOM 473 CB VAL A 35 -8.050 7.188 -2.201 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.553 7.107 -1.898 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.476 6.075 -3.160 1.00 0.00 C ATOM 0 H VAL A 35 -8.173 9.102 -0.643 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.887 6.863 -1.198 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.241 8.143 -2.690 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.991 7.139 -2.831 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.263 7.950 -1.270 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.337 6.175 -1.376 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.875 6.127 -4.068 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.328 5.107 -2.682 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.529 6.197 -3.414 1.00 0.00 H new ATOM 485 N GLU A 36 -7.325 6.471 0.807 1.00 0.00 N ATOM 486 CA GLU A 36 -6.741 5.577 1.793 1.00 0.00 C ATOM 487 C GLU A 36 -7.776 5.219 2.862 1.00 0.00 C ATOM 488 O GLU A 36 -7.570 4.291 3.643 1.00 0.00 O ATOM 489 CB GLU A 36 -5.493 6.197 2.424 1.00 0.00 C ATOM 490 CG GLU A 36 -5.860 7.050 3.641 1.00 0.00 C ATOM 491 CD GLU A 36 -4.623 7.740 4.219 1.00 0.00 C ATOM 492 OE1 GLU A 36 -3.513 7.227 3.959 1.00 0.00 O ATOM 493 OE2 GLU A 36 -4.815 8.764 4.909 1.00 0.00 O ATOM 0 H GLU A 36 -6.866 7.379 0.730 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.435 4.660 1.289 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.802 5.409 2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.976 6.812 1.687 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.599 7.799 3.355 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.321 6.423 4.404 1.00 0.00 H new ATOM 500 N THR A 37 -8.865 5.973 2.862 1.00 0.00 N ATOM 501 CA THR A 37 -9.932 5.746 3.822 1.00 0.00 C ATOM 502 C THR A 37 -10.961 4.766 3.254 1.00 0.00 C ATOM 503 O THR A 37 -11.172 3.690 3.811 1.00 0.00 O ATOM 504 CB THR A 37 -10.528 7.104 4.196 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.567 7.673 5.082 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.791 6.975 5.050 1.00 0.00 C ATOM 0 H THR A 37 -9.032 6.742 2.213 1.00 0.00 H new ATOM 0 HA THR A 37 -9.553 5.280 4.731 1.00 0.00 H new ATOM 0 HB THR A 37 -10.759 7.661 3.288 1.00 0.00 H new ATOM 0 HG1 THR A 37 -9.087 8.395 4.625 1.00 0.00 H new ATOM 0 HG21 THR A 37 -12.173 7.968 5.287 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.548 6.417 4.498 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.553 6.448 5.974 1.00 0.00 H new ATOM 514 N ILE A 38 -11.575 5.175 2.153 1.00 0.00 N ATOM 515 CA ILE A 38 -12.577 4.347 1.504 1.00 0.00 C ATOM 516 C ILE A 38 -11.912 3.079 0.964 1.00 0.00 C ATOM 517 O ILE A 38 -12.441 1.980 1.125 1.00 0.00 O ATOM 518 CB ILE A 38 -13.326 5.149 0.438 1.00 0.00 C ATOM 519 CG1 ILE A 38 -14.239 6.196 1.081 1.00 0.00 C ATOM 520 CG2 ILE A 38 -14.094 4.223 -0.507 1.00 0.00 C ATOM 521 CD1 ILE A 38 -13.533 7.549 1.185 1.00 0.00 C ATOM 0 H ILE A 38 -11.398 6.069 1.694 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.333 4.031 2.222 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.592 5.686 -0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -15.149 6.301 0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.539 5.861 2.074 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.617 4.819 -1.255 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.396 3.549 -1.004 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.817 3.640 0.063 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -14.203 8.275 1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.636 7.445 1.796 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -13.256 7.892 0.188 1.00 0.00 H new ATOM 533 N ALA A 39 -10.763 3.273 0.334 1.00 0.00 N ATOM 534 CA ALA A 39 -10.021 2.159 -0.230 1.00 0.00 C ATOM 535 C ALA A 39 -9.743 1.129 0.866 1.00 0.00 C ATOM 536 O ALA A 39 -9.861 -0.074 0.638 1.00 0.00 O ATOM 537 CB ALA A 39 -8.737 2.678 -0.882 1.00 0.00 C ATOM 0 H ALA A 39 -10.328 4.186 0.202 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.604 1.664 -1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.180 1.842 -1.305 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.990 3.383 -1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.125 3.179 -0.132 1.00 0.00 H new ATOM 543 N LEU A 40 -9.378 1.639 2.034 1.00 0.00 N ATOM 544 CA LEU A 40 -9.082 0.779 3.167 1.00 0.00 C ATOM 545 C LEU A 40 -10.386 0.190 3.709 1.00 0.00 C ATOM 546 O LEU A 40 -10.535 -1.028 3.791 1.00 0.00 O ATOM 547 CB LEU A 40 -8.266 1.536 4.216 1.00 0.00 C ATOM 548 CG LEU A 40 -6.782 1.731 3.899 1.00 0.00 C ATOM 549 CD1 LEU A 40 -6.053 2.390 5.072 1.00 0.00 C ATOM 550 CD2 LEU A 40 -6.131 0.410 3.488 1.00 0.00 C ATOM 0 H LEU A 40 -9.281 2.637 2.220 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.458 -0.059 2.856 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.718 2.517 4.361 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.348 1.004 5.164 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.700 2.408 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.000 2.517 4.821 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.498 3.364 5.276 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.141 1.759 5.956 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.077 0.577 3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.223 -0.309 4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.629 0.019 2.601 1.00 0.00 H new ATOM 562 N GLN A 41 -11.298 1.083 4.065 1.00 0.00 N ATOM 563 CA GLN A 41 -12.585 0.668 4.597 1.00 0.00 C ATOM 564 C GLN A 41 -13.183 -0.443 3.732 1.00 0.00 C ATOM 565 O GLN A 41 -13.914 -1.298 4.231 1.00 0.00 O ATOM 566 CB GLN A 41 -13.543 1.855 4.705 1.00 0.00 C ATOM 567 CG GLN A 41 -14.004 2.059 6.149 1.00 0.00 C ATOM 568 CD GLN A 41 -14.132 3.547 6.480 1.00 0.00 C ATOM 569 OE1 GLN A 41 -13.656 4.412 5.762 1.00 0.00 O ATOM 570 NE2 GLN A 41 -14.798 3.797 7.604 1.00 0.00 N ATOM 0 H GLN A 41 -11.171 2.093 3.995 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.431 0.276 5.602 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -13.050 2.758 4.346 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.408 1.688 4.064 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -14.964 1.565 6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -13.294 1.591 6.831 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -15.171 3.026 8.158 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -14.936 4.760 7.912 1.00 0.00 H new ATOM 579 N ASN A 42 -12.851 -0.395 2.451 1.00 0.00 N ATOM 580 CA ASN A 42 -13.346 -1.387 1.511 1.00 0.00 C ATOM 581 C ASN A 42 -12.419 -2.604 1.524 1.00 0.00 C ATOM 582 O ASN A 42 -12.853 -3.717 1.814 1.00 0.00 O ATOM 583 CB ASN A 42 -13.376 -0.830 0.087 1.00 0.00 C ATOM 584 CG ASN A 42 -14.621 -1.308 -0.663 1.00 0.00 C ATOM 585 OD1 ASN A 42 -15.527 -1.901 -0.101 1.00 0.00 O ATOM 586 ND2 ASN A 42 -14.615 -1.019 -1.961 1.00 0.00 N ATOM 0 H ASN A 42 -12.245 0.316 2.041 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.357 -1.661 1.812 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.362 0.259 0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -12.481 -1.145 -0.449 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -15.401 -1.297 -2.549 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -13.824 -0.520 -2.369 1.00 0.00 H new ATOM 593 N ASN A 43 -11.158 -2.350 1.207 1.00 0.00 N ATOM 594 CA ASN A 43 -10.165 -3.411 1.178 1.00 0.00 C ATOM 595 C ASN A 43 -10.350 -4.310 2.402 1.00 0.00 C ATOM 596 O ASN A 43 -10.071 -5.506 2.345 1.00 0.00 O ATOM 597 CB ASN A 43 -8.747 -2.839 1.222 1.00 0.00 C ATOM 598 CG ASN A 43 -8.295 -2.384 -0.167 1.00 0.00 C ATOM 599 OD1 ASN A 43 -8.494 -3.058 -1.165 1.00 0.00 O ATOM 600 ND2 ASN A 43 -7.678 -1.206 -0.177 1.00 0.00 N ATOM 0 H ASN A 43 -10.801 -1.425 0.968 1.00 0.00 H new ATOM 0 HA ASN A 43 -10.299 -3.973 0.254 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -8.712 -1.997 1.913 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.059 -3.593 1.603 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -7.339 -0.815 -1.056 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.544 -0.693 0.694 1.00 0.00 H new ATOM 607 N ARG A 44 -10.820 -3.699 3.480 1.00 0.00 N ATOM 608 CA ARG A 44 -11.046 -4.429 4.715 1.00 0.00 C ATOM 609 C ARG A 44 -11.978 -5.617 4.467 1.00 0.00 C ATOM 610 O ARG A 44 -11.665 -6.746 4.843 1.00 0.00 O ATOM 611 CB ARG A 44 -11.659 -3.524 5.786 1.00 0.00 C ATOM 612 CG ARG A 44 -10.572 -2.767 6.552 1.00 0.00 C ATOM 613 CD ARG A 44 -11.176 -1.939 7.687 1.00 0.00 C ATOM 614 NE ARG A 44 -11.356 -2.782 8.889 1.00 0.00 N ATOM 615 CZ ARG A 44 -12.459 -3.497 9.148 1.00 0.00 C ATOM 616 NH1 ARG A 44 -13.488 -3.475 8.290 1.00 0.00 N ATOM 617 NH2 ARG A 44 -12.534 -4.235 10.264 1.00 0.00 N ATOM 0 H ARG A 44 -11.050 -2.706 3.523 1.00 0.00 H new ATOM 0 HA ARG A 44 -10.080 -4.788 5.069 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -12.342 -2.814 5.320 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -12.248 -4.123 6.480 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -9.849 -3.474 6.958 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -10.029 -2.113 5.869 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -10.526 -1.096 7.919 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -12.135 -1.526 7.376 1.00 0.00 H new ATOM 0 HE ARG A 44 -10.592 -2.821 9.564 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -13.431 -2.914 7.440 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -14.328 -4.019 8.487 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -11.751 -4.253 10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -13.374 -4.779 10.460 1.00 0.00 H new ATOM 631 N GLU A 45 -13.105 -5.322 3.836 1.00 0.00 N ATOM 632 CA GLU A 45 -14.085 -6.351 3.533 1.00 0.00 C ATOM 633 C GLU A 45 -13.448 -7.458 2.690 1.00 0.00 C ATOM 634 O GLU A 45 -13.784 -8.631 2.843 1.00 0.00 O ATOM 635 CB GLU A 45 -15.304 -5.757 2.826 1.00 0.00 C ATOM 636 CG GLU A 45 -16.363 -5.315 3.839 1.00 0.00 C ATOM 637 CD GLU A 45 -17.601 -4.760 3.131 1.00 0.00 C ATOM 638 OE1 GLU A 45 -17.479 -3.657 2.555 1.00 0.00 O ATOM 639 OE2 GLU A 45 -18.641 -5.451 3.182 1.00 0.00 O ATOM 0 H GLU A 45 -13.361 -4.385 3.526 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.428 -6.786 4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -14.998 -4.905 2.219 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.731 -6.495 2.147 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -16.647 -6.160 4.466 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -15.945 -4.554 4.499 1.00 0.00 H new ATOM 646 N ASN A 46 -12.540 -7.045 1.817 1.00 0.00 N ATOM 647 CA ASN A 46 -11.854 -7.987 0.949 1.00 0.00 C ATOM 648 C ASN A 46 -10.809 -8.755 1.762 1.00 0.00 C ATOM 649 O ASN A 46 -10.184 -8.196 2.662 1.00 0.00 O ATOM 650 CB ASN A 46 -11.130 -7.262 -0.187 1.00 0.00 C ATOM 651 CG ASN A 46 -12.125 -6.735 -1.223 1.00 0.00 C ATOM 652 OD1 ASN A 46 -12.411 -7.369 -2.226 1.00 0.00 O ATOM 653 ND2 ASN A 46 -12.634 -5.543 -0.926 1.00 0.00 N ATOM 0 H ASN A 46 -12.264 -6.071 1.692 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.599 -8.663 0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.548 -6.434 0.218 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.426 -7.942 -0.667 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -13.307 -5.105 -1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -12.351 -5.067 -0.069 1.00 0.00 H new ATOM 660 N GLN A 47 -10.652 -10.024 1.415 1.00 0.00 N ATOM 661 CA GLN A 47 -9.694 -10.874 2.101 1.00 0.00 C ATOM 662 C GLN A 47 -8.357 -10.876 1.357 1.00 0.00 C ATOM 663 O GLN A 47 -7.303 -10.707 1.966 1.00 0.00 O ATOM 664 CB GLN A 47 -10.236 -12.296 2.258 1.00 0.00 C ATOM 665 CG GLN A 47 -10.850 -12.499 3.645 1.00 0.00 C ATOM 666 CD GLN A 47 -10.707 -13.952 4.101 1.00 0.00 C ATOM 667 OE1 GLN A 47 -9.685 -14.591 3.913 1.00 0.00 O ATOM 668 NE2 GLN A 47 -11.786 -14.437 4.709 1.00 0.00 N ATOM 0 H GLN A 47 -11.172 -10.484 0.668 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.531 -10.470 3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -10.987 -12.489 1.492 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.431 -13.015 2.104 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.362 -11.839 4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -11.904 -12.223 3.624 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.609 -13.848 4.834 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.790 -15.398 5.050 1.00 0.00 H new ATOM 677 N ALA A 48 -8.446 -11.068 0.049 1.00 0.00 N ATOM 678 CA ALA A 48 -7.256 -11.094 -0.786 1.00 0.00 C ATOM 679 C ALA A 48 -6.330 -9.945 -0.382 1.00 0.00 C ATOM 680 O ALA A 48 -5.161 -10.166 -0.072 1.00 0.00 O ATOM 681 CB ALA A 48 -7.664 -11.024 -2.259 1.00 0.00 C ATOM 0 H ALA A 48 -9.323 -11.207 -0.453 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.707 -12.025 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.772 -11.043 -2.885 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.297 -11.878 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.215 -10.101 -2.441 1.00 0.00 H new ATOM 687 N PHE A 49 -6.888 -8.744 -0.400 1.00 0.00 N ATOM 688 CA PHE A 49 -6.127 -7.560 -0.039 1.00 0.00 C ATOM 689 C PHE A 49 -5.810 -7.546 1.458 1.00 0.00 C ATOM 690 O PHE A 49 -6.189 -6.615 2.167 1.00 0.00 O ATOM 691 CB PHE A 49 -6.998 -6.348 -0.376 1.00 0.00 C ATOM 692 CG PHE A 49 -7.152 -6.089 -1.876 1.00 0.00 C ATOM 693 CD1 PHE A 49 -6.244 -5.315 -2.529 1.00 0.00 C ATOM 694 CD2 PHE A 49 -8.196 -6.633 -2.556 1.00 0.00 C ATOM 695 CE1 PHE A 49 -6.387 -5.075 -3.921 1.00 0.00 C ATOM 696 CE2 PHE A 49 -8.339 -6.393 -3.948 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.432 -5.619 -4.601 1.00 0.00 C ATOM 0 H PHE A 49 -7.858 -8.565 -0.659 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.182 -7.546 -0.582 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.986 -6.491 0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.568 -5.463 0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -5.415 -4.883 -1.989 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.917 -7.248 -2.037 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.666 -4.461 -4.440 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.168 -6.825 -4.488 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.541 -5.436 -5.660 1.00 0.00 H new ATOM 707 N SER A 50 -5.120 -8.589 1.894 1.00 0.00 N ATOM 708 CA SER A 50 -4.749 -8.709 3.293 1.00 0.00 C ATOM 709 C SER A 50 -3.333 -8.168 3.507 1.00 0.00 C ATOM 710 O SER A 50 -2.884 -8.026 4.643 1.00 0.00 O ATOM 711 CB SER A 50 -4.839 -10.161 3.765 1.00 0.00 C ATOM 712 OG SER A 50 -4.174 -11.054 2.876 1.00 0.00 O ATOM 0 H SER A 50 -4.808 -9.359 1.303 1.00 0.00 H new ATOM 0 HA SER A 50 -5.450 -8.120 3.884 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.401 -10.247 4.759 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.887 -10.450 3.852 1.00 0.00 H new ATOM 0 HG SER A 50 -4.253 -11.971 3.213 1.00 0.00 H new ATOM 718 N PHE A 51 -2.669 -7.882 2.397 1.00 0.00 N ATOM 719 CA PHE A 51 -1.314 -7.361 2.448 1.00 0.00 C ATOM 720 C PHE A 51 -1.308 -5.889 2.867 1.00 0.00 C ATOM 721 O PHE A 51 -0.248 -5.276 2.976 1.00 0.00 O ATOM 722 CB PHE A 51 -0.735 -7.480 1.037 1.00 0.00 C ATOM 723 CG PHE A 51 -1.519 -6.705 -0.024 1.00 0.00 C ATOM 724 CD1 PHE A 51 -1.293 -5.375 -0.201 1.00 0.00 C ATOM 725 CD2 PHE A 51 -2.442 -7.345 -0.791 1.00 0.00 C ATOM 726 CE1 PHE A 51 -2.020 -4.656 -1.186 1.00 0.00 C ATOM 727 CE2 PHE A 51 -3.169 -6.626 -1.776 1.00 0.00 C ATOM 728 CZ PHE A 51 -2.943 -5.296 -1.952 1.00 0.00 C ATOM 0 H PHE A 51 -3.045 -8.001 1.456 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.727 -7.921 3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.295 -7.123 1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.705 -8.533 0.755 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -0.560 -4.866 0.408 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.622 -8.401 -0.651 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -1.840 -3.600 -1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.901 -7.135 -2.385 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.497 -4.749 -2.700 1.00 0.00 H new ATOM 738 N LEU A 52 -2.505 -5.366 3.090 1.00 0.00 N ATOM 739 CA LEU A 52 -2.651 -3.978 3.494 1.00 0.00 C ATOM 740 C LEU A 52 -2.864 -3.912 5.008 1.00 0.00 C ATOM 741 O LEU A 52 -3.427 -2.944 5.518 1.00 0.00 O ATOM 742 CB LEU A 52 -3.760 -3.299 2.687 1.00 0.00 C ATOM 743 CG LEU A 52 -3.449 -3.031 1.213 1.00 0.00 C ATOM 744 CD1 LEU A 52 -4.657 -3.351 0.331 1.00 0.00 C ATOM 745 CD2 LEU A 52 -2.954 -1.598 1.009 1.00 0.00 C ATOM 0 H LEU A 52 -3.382 -5.878 2.999 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.741 -3.419 3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.654 -3.920 2.742 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.001 -2.350 3.165 1.00 0.00 H new ATOM 0 HG LEU A 52 -2.642 -3.697 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.409 -3.152 -0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.924 -4.402 0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -5.500 -2.728 0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.740 -1.434 -0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.722 -0.898 1.337 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.046 -1.440 1.592 1.00 0.00 H new ATOM 757 N TYR A 53 -2.402 -4.953 5.684 1.00 0.00 N ATOM 758 CA TYR A 53 -2.534 -5.026 7.129 1.00 0.00 C ATOM 759 C TYR A 53 -1.408 -5.860 7.742 1.00 0.00 C ATOM 760 O TYR A 53 -0.715 -5.404 8.650 1.00 0.00 O ATOM 761 CB TYR A 53 -3.871 -5.721 7.396 1.00 0.00 C ATOM 762 CG TYR A 53 -5.045 -5.133 6.611 1.00 0.00 C ATOM 763 CD1 TYR A 53 -5.431 -3.825 6.823 1.00 0.00 C ATOM 764 CD2 TYR A 53 -5.719 -5.911 5.692 1.00 0.00 C ATOM 765 CE1 TYR A 53 -6.536 -3.272 6.084 1.00 0.00 C ATOM 766 CE2 TYR A 53 -6.825 -5.358 4.954 1.00 0.00 C ATOM 767 CZ TYR A 53 -7.179 -4.065 5.186 1.00 0.00 C ATOM 768 OH TYR A 53 -8.223 -3.543 4.489 1.00 0.00 O ATOM 0 H TYR A 53 -1.935 -5.754 5.258 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.485 -4.030 7.569 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.775 -6.778 7.149 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -4.093 -5.662 8.461 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -4.904 -3.216 7.543 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.417 -6.935 5.526 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -6.847 -2.250 6.240 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.361 -5.956 4.232 1.00 0.00 H new ATOM 0 HH TYR A 53 -7.890 -2.879 3.849 1.00 0.00 H new ATOM 778 N ASP A 54 -1.259 -7.069 7.220 1.00 0.00 N ATOM 779 CA ASP A 54 -0.228 -7.972 7.704 1.00 0.00 C ATOM 780 C ASP A 54 1.148 -7.372 7.410 1.00 0.00 C ATOM 781 O ASP A 54 1.543 -7.255 6.251 1.00 0.00 O ATOM 782 CB ASP A 54 -0.312 -9.330 7.004 1.00 0.00 C ATOM 783 CG ASP A 54 0.627 -10.402 7.559 1.00 0.00 C ATOM 784 OD1 ASP A 54 1.013 -10.263 8.740 1.00 0.00 O ATOM 785 OD2 ASP A 54 0.939 -11.337 6.790 1.00 0.00 O ATOM 0 H ASP A 54 -1.835 -7.444 6.467 1.00 0.00 H new ATOM 0 HA ASP A 54 -0.376 -8.109 8.775 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.337 -9.695 7.073 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.094 -9.190 5.945 1.00 0.00 H new ATOM 790 N PRO A 55 1.858 -6.998 8.508 1.00 0.00 N ATOM 791 CA PRO A 55 3.182 -6.413 8.379 1.00 0.00 C ATOM 792 C PRO A 55 4.221 -7.480 8.028 1.00 0.00 C ATOM 793 O PRO A 55 5.077 -7.260 7.172 1.00 0.00 O ATOM 794 CB PRO A 55 3.448 -5.743 9.718 1.00 0.00 C ATOM 795 CG PRO A 55 2.471 -6.369 10.699 1.00 0.00 C ATOM 796 CD PRO A 55 1.422 -7.122 9.896 1.00 0.00 C ATOM 0 HA PRO A 55 3.245 -5.689 7.567 1.00 0.00 H new ATOM 0 HB2 PRO A 55 4.478 -5.903 10.037 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.298 -4.665 9.652 1.00 0.00 H new ATOM 0 HG2 PRO A 55 2.991 -7.046 11.377 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.002 -5.601 11.314 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.364 -8.167 10.201 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.430 -6.693 10.039 1.00 0.00 H new ATOM 804 N ASN A 56 4.112 -8.613 8.706 1.00 0.00 N ATOM 805 CA ASN A 56 5.031 -9.714 8.476 1.00 0.00 C ATOM 806 C ASN A 56 5.177 -9.945 6.971 1.00 0.00 C ATOM 807 O ASN A 56 6.291 -10.062 6.462 1.00 0.00 O ATOM 808 CB ASN A 56 4.509 -11.008 9.104 1.00 0.00 C ATOM 809 CG ASN A 56 4.479 -10.903 10.631 1.00 0.00 C ATOM 810 OD1 ASN A 56 3.452 -10.655 11.241 1.00 0.00 O ATOM 811 ND2 ASN A 56 5.658 -11.105 11.210 1.00 0.00 N ATOM 0 H ASN A 56 3.401 -8.792 9.415 1.00 0.00 H new ATOM 0 HA ASN A 56 5.988 -9.454 8.928 1.00 0.00 H new ATOM 0 HB2 ASN A 56 3.507 -11.219 8.731 1.00 0.00 H new ATOM 0 HB3 ASN A 56 5.143 -11.843 8.806 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.743 -11.057 12.225 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.478 -11.309 10.639 1.00 0.00 H new ATOM 818 N SER A 57 4.036 -10.004 6.300 1.00 0.00 N ATOM 819 CA SER A 57 4.023 -10.219 4.863 1.00 0.00 C ATOM 820 C SER A 57 4.837 -9.128 4.163 1.00 0.00 C ATOM 821 O SER A 57 5.057 -8.056 4.725 1.00 0.00 O ATOM 822 CB SER A 57 2.592 -10.242 4.323 1.00 0.00 C ATOM 823 OG SER A 57 2.307 -11.448 3.619 1.00 0.00 O ATOM 0 H SER A 57 3.114 -9.907 6.725 1.00 0.00 H new ATOM 0 HA SER A 57 4.476 -11.189 4.658 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.891 -10.130 5.150 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.441 -9.390 3.660 1.00 0.00 H new ATOM 0 HG SER A 57 1.384 -11.425 3.291 1.00 0.00 H new ATOM 829 N GLN A 58 5.261 -9.439 2.947 1.00 0.00 N ATOM 830 CA GLN A 58 6.046 -8.499 2.165 1.00 0.00 C ATOM 831 C GLN A 58 5.125 -7.531 1.420 1.00 0.00 C ATOM 832 O GLN A 58 5.457 -6.359 1.250 1.00 0.00 O ATOM 833 CB GLN A 58 6.972 -9.233 1.194 1.00 0.00 C ATOM 834 CG GLN A 58 8.344 -9.478 1.824 1.00 0.00 C ATOM 835 CD GLN A 58 8.608 -10.975 1.998 1.00 0.00 C ATOM 836 OE1 GLN A 58 8.122 -11.808 1.250 1.00 0.00 O ATOM 837 NE2 GLN A 58 9.403 -11.269 3.023 1.00 0.00 N ATOM 0 H GLN A 58 5.076 -10.329 2.484 1.00 0.00 H new ATOM 0 HA GLN A 58 6.672 -7.923 2.846 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.524 -10.185 0.908 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.086 -8.647 0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.120 -9.039 1.197 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.397 -8.981 2.792 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.776 -10.523 3.610 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.640 -12.241 3.222 1.00 0.00 H new ATOM 846 N GLY A 59 3.986 -8.057 0.994 1.00 0.00 N ATOM 847 CA GLY A 59 3.015 -7.254 0.270 1.00 0.00 C ATOM 848 C GLY A 59 2.903 -5.853 0.874 1.00 0.00 C ATOM 849 O GLY A 59 3.125 -4.857 0.187 1.00 0.00 O ATOM 0 H GLY A 59 3.714 -9.030 1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.308 -7.180 -0.777 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.042 -7.744 0.295 1.00 0.00 H new ATOM 853 N TYR A 60 2.559 -5.820 2.153 1.00 0.00 N ATOM 854 CA TYR A 60 2.416 -4.557 2.858 1.00 0.00 C ATOM 855 C TYR A 60 3.640 -3.666 2.640 1.00 0.00 C ATOM 856 O TYR A 60 3.513 -2.533 2.176 1.00 0.00 O ATOM 857 CB TYR A 60 2.315 -4.912 4.343 1.00 0.00 C ATOM 858 CG TYR A 60 2.182 -3.698 5.264 1.00 0.00 C ATOM 859 CD1 TYR A 60 0.995 -2.996 5.314 1.00 0.00 C ATOM 860 CD2 TYR A 60 3.249 -3.305 6.047 1.00 0.00 C ATOM 861 CE1 TYR A 60 0.869 -1.853 6.181 1.00 0.00 C ATOM 862 CE2 TYR A 60 3.124 -2.162 6.914 1.00 0.00 C ATOM 863 CZ TYR A 60 1.940 -1.493 6.938 1.00 0.00 C ATOM 864 OH TYR A 60 1.821 -0.414 7.758 1.00 0.00 O ATOM 0 H TYR A 60 2.375 -6.648 2.720 1.00 0.00 H new ATOM 0 HA TYR A 60 1.543 -4.013 2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.455 -5.565 4.493 1.00 0.00 H new ATOM 0 HB3 TYR A 60 3.200 -5.479 4.632 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.160 -3.304 4.702 1.00 0.00 H new ATOM 0 HD2 TYR A 60 4.178 -3.855 6.009 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.054 -1.295 6.229 1.00 0.00 H new ATOM 0 HE2 TYR A 60 3.951 -1.843 7.531 1.00 0.00 H new ATOM 0 HH TYR A 60 2.663 -0.274 8.239 1.00 0.00 H new ATOM 874 N ARG A 61 4.798 -4.210 2.985 1.00 0.00 N ATOM 875 CA ARG A 61 6.043 -3.478 2.833 1.00 0.00 C ATOM 876 C ARG A 61 6.211 -3.010 1.386 1.00 0.00 C ATOM 877 O ARG A 61 6.367 -1.817 1.130 1.00 0.00 O ATOM 878 CB ARG A 61 7.243 -4.344 3.223 1.00 0.00 C ATOM 879 CG ARG A 61 7.233 -4.650 4.723 1.00 0.00 C ATOM 880 CD ARG A 61 8.151 -5.830 5.048 1.00 0.00 C ATOM 881 NE ARG A 61 8.874 -5.576 6.314 1.00 0.00 N ATOM 882 CZ ARG A 61 9.750 -6.428 6.863 1.00 0.00 C ATOM 883 NH1 ARG A 61 10.017 -7.595 6.261 1.00 0.00 N ATOM 884 NH2 ARG A 61 10.358 -6.113 8.015 1.00 0.00 N ATOM 0 H ARG A 61 4.900 -5.149 3.369 1.00 0.00 H new ATOM 0 HA ARG A 61 6.002 -2.614 3.496 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.223 -5.276 2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.168 -3.831 2.959 1.00 0.00 H new ATOM 0 HG2 ARG A 61 7.555 -3.770 5.279 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.216 -4.876 5.045 1.00 0.00 H new ATOM 0 HD2 ARG A 61 7.565 -6.745 5.132 1.00 0.00 H new ATOM 0 HD3 ARG A 61 8.863 -5.981 4.237 1.00 0.00 H new ATOM 0 HE ARG A 61 8.694 -4.697 6.799 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.553 -7.835 5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.684 -8.244 6.679 1.00 0.00 H new ATOM 0 HH21 ARG A 61 10.154 -5.225 8.473 1.00 0.00 H new ATOM 0 HH22 ARG A 61 11.025 -6.761 8.433 1.00 0.00 H new ATOM 898 N TYR A 62 6.173 -3.974 0.478 1.00 0.00 N ATOM 899 CA TYR A 62 6.318 -3.675 -0.937 1.00 0.00 C ATOM 900 C TYR A 62 5.272 -2.656 -1.393 1.00 0.00 C ATOM 901 O TYR A 62 5.551 -1.813 -2.243 1.00 0.00 O ATOM 902 CB TYR A 62 6.082 -4.995 -1.673 1.00 0.00 C ATOM 903 CG TYR A 62 5.705 -4.828 -3.146 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.455 -4.356 -3.489 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.616 -5.148 -4.133 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.100 -4.198 -4.876 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.262 -4.990 -5.519 1.00 0.00 C ATOM 908 CZ TYR A 62 5.021 -4.523 -5.822 1.00 0.00 C ATOM 909 OH TYR A 62 4.686 -4.374 -7.132 1.00 0.00 O ATOM 0 H TYR A 62 6.044 -4.962 0.694 1.00 0.00 H new ATOM 0 HA TYR A 62 7.302 -3.253 -1.141 1.00 0.00 H new ATOM 0 HB2 TYR A 62 6.985 -5.603 -1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.289 -5.545 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.742 -4.105 -2.717 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.595 -5.517 -3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.125 -3.830 -5.158 1.00 0.00 H new ATOM 0 HE2 TYR A 62 6.966 -5.237 -6.300 1.00 0.00 H new ATOM 0 HH TYR A 62 3.986 -5.018 -7.366 1.00 0.00 H new ATOM 919 N TYR A 63 4.089 -2.769 -0.807 1.00 0.00 N ATOM 920 CA TYR A 63 2.999 -1.868 -1.143 1.00 0.00 C ATOM 921 C TYR A 63 3.299 -0.445 -0.668 1.00 0.00 C ATOM 922 O TYR A 63 3.193 0.506 -1.441 1.00 0.00 O ATOM 923 CB TYR A 63 1.772 -2.394 -0.396 1.00 0.00 C ATOM 924 CG TYR A 63 0.738 -1.317 -0.060 1.00 0.00 C ATOM 925 CD1 TYR A 63 0.852 -0.592 1.109 1.00 0.00 C ATOM 926 CD2 TYR A 63 -0.307 -1.070 -0.927 1.00 0.00 C ATOM 927 CE1 TYR A 63 -0.121 0.422 1.424 1.00 0.00 C ATOM 928 CE2 TYR A 63 -1.280 -0.056 -0.611 1.00 0.00 C ATOM 929 CZ TYR A 63 -1.139 0.640 0.549 1.00 0.00 C ATOM 930 OH TYR A 63 -2.057 1.597 0.847 1.00 0.00 O ATOM 0 H TYR A 63 3.861 -3.470 -0.102 1.00 0.00 H new ATOM 0 HA TYR A 63 2.848 -1.833 -2.222 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.295 -3.165 -1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.099 -2.870 0.528 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.670 -0.785 1.787 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.395 -1.637 -1.842 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.044 0.997 2.335 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.103 0.147 -1.280 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.634 2.302 1.381 1.00 0.00 H new ATOM 940 N ARG A 64 3.666 -0.343 0.601 1.00 0.00 N ATOM 941 CA ARG A 64 3.982 0.948 1.187 1.00 0.00 C ATOM 942 C ARG A 64 4.923 1.732 0.270 1.00 0.00 C ATOM 943 O ARG A 64 4.621 2.860 -0.118 1.00 0.00 O ATOM 944 CB ARG A 64 4.638 0.784 2.560 1.00 0.00 C ATOM 945 CG ARG A 64 3.591 0.818 3.675 1.00 0.00 C ATOM 946 CD ARG A 64 3.444 2.229 4.247 1.00 0.00 C ATOM 947 NE ARG A 64 4.730 2.675 4.830 1.00 0.00 N ATOM 948 CZ ARG A 64 5.622 3.438 4.184 1.00 0.00 C ATOM 949 NH1 ARG A 64 5.375 3.845 2.932 1.00 0.00 N ATOM 950 NH2 ARG A 64 6.763 3.795 4.791 1.00 0.00 N ATOM 0 H ARG A 64 3.752 -1.134 1.240 1.00 0.00 H new ATOM 0 HA ARG A 64 3.047 1.495 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.183 -0.159 2.596 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.367 1.579 2.716 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.631 0.477 3.288 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.877 0.128 4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.133 2.918 3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.665 2.242 5.010 1.00 0.00 H new ATOM 0 HE ARG A 64 4.950 2.383 5.782 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.507 3.574 2.470 1.00 0.00 H new ATOM 0 HH12 ARG A 64 6.055 4.426 2.441 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.952 3.486 5.744 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.442 4.376 4.299 1.00 0.00 H new ATOM 964 N GLN A 65 6.045 1.104 -0.050 1.00 0.00 N ATOM 965 CA GLN A 65 7.032 1.728 -0.914 1.00 0.00 C ATOM 966 C GLN A 65 6.351 2.355 -2.132 1.00 0.00 C ATOM 967 O GLN A 65 6.412 3.568 -2.327 1.00 0.00 O ATOM 968 CB GLN A 65 8.102 0.722 -1.341 1.00 0.00 C ATOM 969 CG GLN A 65 9.402 1.432 -1.724 1.00 0.00 C ATOM 970 CD GLN A 65 10.475 0.425 -2.142 1.00 0.00 C ATOM 971 OE1 GLN A 65 10.337 -0.300 -3.114 1.00 0.00 O ATOM 972 NE2 GLN A 65 11.548 0.420 -1.356 1.00 0.00 N ATOM 0 H GLN A 65 6.292 0.169 0.274 1.00 0.00 H new ATOM 0 HA GLN A 65 7.529 2.519 -0.353 1.00 0.00 H new ATOM 0 HB2 GLN A 65 8.292 0.021 -0.528 1.00 0.00 H new ATOM 0 HB3 GLN A 65 7.740 0.138 -2.187 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.213 2.128 -2.542 1.00 0.00 H new ATOM 0 HG3 GLN A 65 9.761 2.022 -0.880 1.00 0.00 H new ATOM 0 HE21 GLN A 65 11.599 1.054 -0.558 1.00 0.00 H new ATOM 0 HE22 GLN A 65 12.320 -0.217 -1.551 1.00 0.00 H new ATOM 981 N LYS A 66 5.716 1.499 -2.920 1.00 0.00 N ATOM 982 CA LYS A 66 5.024 1.954 -4.114 1.00 0.00 C ATOM 983 C LYS A 66 4.175 3.179 -3.771 1.00 0.00 C ATOM 984 O LYS A 66 4.042 4.094 -4.583 1.00 0.00 O ATOM 985 CB LYS A 66 4.226 0.808 -4.740 1.00 0.00 C ATOM 986 CG LYS A 66 5.154 -0.198 -5.423 1.00 0.00 C ATOM 987 CD LYS A 66 5.648 0.337 -6.768 1.00 0.00 C ATOM 988 CE LYS A 66 6.548 -0.683 -7.468 1.00 0.00 C ATOM 989 NZ LYS A 66 7.941 -0.565 -6.981 1.00 0.00 N ATOM 0 H LYS A 66 5.666 0.494 -2.755 1.00 0.00 H new ATOM 0 HA LYS A 66 5.740 2.265 -4.874 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.642 0.304 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.519 1.207 -5.467 1.00 0.00 H new ATOM 0 HG2 LYS A 66 6.006 -0.409 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.627 -1.140 -5.574 1.00 0.00 H new ATOM 0 HD2 LYS A 66 4.795 0.572 -7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 66 6.197 1.266 -6.614 1.00 0.00 H new ATOM 0 HE2 LYS A 66 6.176 -1.691 -7.284 1.00 0.00 H new ATOM 0 HE3 LYS A 66 6.519 -0.524 -8.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.539 -1.264 -7.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 8.298 0.392 -7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 7.966 -0.740 -5.956 1.00 0.00 H new ATOM 1003 N LEU A 67 3.622 3.158 -2.567 1.00 0.00 N ATOM 1004 CA LEU A 67 2.790 4.256 -2.107 1.00 0.00 C ATOM 1005 C LEU A 67 3.586 5.560 -2.180 1.00 0.00 C ATOM 1006 O LEU A 67 3.125 6.542 -2.759 1.00 0.00 O ATOM 1007 CB LEU A 67 2.228 3.956 -0.715 1.00 0.00 C ATOM 1008 CG LEU A 67 0.835 4.515 -0.419 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.204 3.936 -1.382 1.00 0.00 C ATOM 1010 CD2 LEU A 67 0.451 4.284 1.044 1.00 0.00 C ATOM 0 H LEU A 67 3.734 2.398 -1.896 1.00 0.00 H new ATOM 0 HA LEU A 67 1.923 4.375 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.200 2.875 -0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 67 2.921 4.351 0.028 1.00 0.00 H new ATOM 0 HG LEU A 67 0.858 5.593 -0.580 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.185 4.350 -1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.066 4.194 -2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.233 2.851 -1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.543 4.691 1.228 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.450 3.215 1.256 1.00 0.00 H new ATOM 0 HD23 LEU A 67 1.172 4.782 1.692 1.00 0.00 H new ATOM 1022 N ASP A 68 4.770 5.528 -1.585 1.00 0.00 N ATOM 1023 CA ASP A 68 5.635 6.695 -1.575 1.00 0.00 C ATOM 1024 C ASP A 68 6.147 6.956 -2.993 1.00 0.00 C ATOM 1025 O ASP A 68 6.176 8.100 -3.446 1.00 0.00 O ATOM 1026 CB ASP A 68 6.847 6.475 -0.668 1.00 0.00 C ATOM 1027 CG ASP A 68 7.506 7.754 -0.148 1.00 0.00 C ATOM 1028 OD1 ASP A 68 7.063 8.227 0.920 1.00 0.00 O ATOM 1029 OD2 ASP A 68 8.439 8.229 -0.831 1.00 0.00 O ATOM 0 H ASP A 68 5.150 4.712 -1.106 1.00 0.00 H new ATOM 0 HA ASP A 68 5.056 7.541 -1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.539 5.870 0.185 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.592 5.897 -1.216 1.00 0.00 H new ATOM 1034 N GLU A 69 6.538 5.877 -3.655 1.00 0.00 N ATOM 1035 CA GLU A 69 7.047 5.975 -5.012 1.00 0.00 C ATOM 1036 C GLU A 69 6.113 6.832 -5.869 1.00 0.00 C ATOM 1037 O GLU A 69 6.572 7.655 -6.660 1.00 0.00 O ATOM 1038 CB GLU A 69 7.237 4.588 -5.628 1.00 0.00 C ATOM 1039 CG GLU A 69 8.667 4.408 -6.143 1.00 0.00 C ATOM 1040 CD GLU A 69 9.560 3.777 -5.073 1.00 0.00 C ATOM 1041 OE1 GLU A 69 9.252 2.632 -4.679 1.00 0.00 O ATOM 1042 OE2 GLU A 69 10.530 4.456 -4.672 1.00 0.00 O ATOM 0 H GLU A 69 6.512 4.930 -3.276 1.00 0.00 H new ATOM 0 HA GLU A 69 8.023 6.458 -4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.015 3.822 -4.884 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.531 4.450 -6.447 1.00 0.00 H new ATOM 0 HG2 GLU A 69 8.660 3.779 -7.033 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.075 5.374 -6.439 1.00 0.00 H new ATOM 1049 N PHE A 70 4.821 6.610 -5.682 1.00 0.00 N ATOM 1050 CA PHE A 70 3.818 7.352 -6.428 1.00 0.00 C ATOM 1051 C PHE A 70 3.523 8.697 -5.762 1.00 0.00 C ATOM 1052 O PHE A 70 3.683 9.748 -6.380 1.00 0.00 O ATOM 1053 CB PHE A 70 2.544 6.505 -6.428 1.00 0.00 C ATOM 1054 CG PHE A 70 2.742 5.082 -6.952 1.00 0.00 C ATOM 1055 CD1 PHE A 70 3.758 4.810 -7.814 1.00 0.00 C ATOM 1056 CD2 PHE A 70 1.902 4.088 -6.556 1.00 0.00 C ATOM 1057 CE1 PHE A 70 3.942 3.489 -8.301 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.086 2.767 -7.043 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.102 2.495 -7.905 1.00 0.00 C ATOM 0 H PHE A 70 4.445 5.927 -5.025 1.00 0.00 H new ATOM 0 HA PHE A 70 4.176 7.549 -7.439 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.153 6.456 -5.412 1.00 0.00 H new ATOM 0 HB3 PHE A 70 1.789 7.003 -7.036 1.00 0.00 H new ATOM 0 HD1 PHE A 70 4.425 5.599 -8.128 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.095 4.304 -5.871 1.00 0.00 H new ATOM 0 HE1 PHE A 70 4.749 3.273 -8.986 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.419 1.978 -6.729 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.242 1.490 -8.275 1.00 0.00 H new ATOM 1069 N ARG A 71 3.097 8.620 -4.510 1.00 0.00 N ATOM 1070 CA ARG A 71 2.778 9.819 -3.753 1.00 0.00 C ATOM 1071 C ARG A 71 3.785 10.928 -4.065 1.00 0.00 C ATOM 1072 O ARG A 71 3.399 12.038 -4.427 1.00 0.00 O ATOM 1073 CB ARG A 71 2.788 9.539 -2.249 1.00 0.00 C ATOM 1074 CG ARG A 71 1.390 9.166 -1.751 1.00 0.00 C ATOM 1075 CD ARG A 71 1.446 8.608 -0.327 1.00 0.00 C ATOM 1076 NE ARG A 71 0.505 9.348 0.543 1.00 0.00 N ATOM 1077 CZ ARG A 71 0.279 9.050 1.830 1.00 0.00 C ATOM 1078 NH1 ARG A 71 0.924 8.025 2.403 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -0.592 9.776 2.543 1.00 0.00 N ATOM 0 H ARG A 71 2.965 7.746 -4.001 1.00 0.00 H new ATOM 0 HA ARG A 71 1.778 10.139 -4.045 1.00 0.00 H new ATOM 0 HB2 ARG A 71 3.484 8.729 -2.031 1.00 0.00 H new ATOM 0 HB3 ARG A 71 3.146 10.419 -1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.745 10.044 -1.776 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.948 8.426 -2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 71 1.192 7.548 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 71 2.459 8.691 0.066 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.003 10.134 0.138 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.587 7.472 1.860 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.752 7.798 3.382 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.084 10.556 2.106 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.764 9.549 3.522 1.00 0.00 H new