USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= -0.607 K(o=0.4,f=-0.53!) USER MOD Set 1.2: A 26 TYR OH : rot -38:sc= 1.01 USER MOD Single : A 9 ASN : amide:sc= 0.231 K(o=0.23,f=-9.9!) USER MOD Single : A 13 GLN : amide:sc= -0.0602 X(o=-0.06,f=-0.067) USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 1.05 (180deg=0.959) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.705 USER MOD Single : A 25 SER OG : rot 42:sc= 0.676 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 71:sc= 0.0915 USER MOD Single : A 30 THR OG1 : rot 141:sc= 1.54 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.209 USER MOD Single : A 35 THR OG1 : rot -49:sc= 0.915 USER MOD Single : A 38 TYR OH : rot 88:sc= 0.603 USER MOD Single : A 43 THR OG1 : rot 55:sc= -0.123 USER MOD Single : A 44 THR OG1 : rot 164:sc= 1.12 USER MOD Single : A 47 TYR OH : rot 20:sc= 0.099 USER MOD Single : A 51 LYS NZ :NH3+ 142:sc= 0.51 (180deg=-6.67!) USER MOD Single : A 52 LYS NZ :NH3+ 161:sc= -0.992! (180deg=-1.86!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.421 1.643 -7.128 1.00 0.00 N ATOM 105 CA GLY A 8 6.065 2.188 -7.143 1.00 0.00 C ATOM 106 C GLY A 8 5.724 3.094 -8.340 1.00 0.00 C ATOM 107 O GLY A 8 6.592 3.680 -8.972 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.359 1.358 -7.126 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.911 2.756 -6.225 1.00 0.00 H new ATOM 111 N ASN A 9 4.398 3.174 -8.601 1.00 0.00 N ATOM 112 CA ASN A 9 3.902 3.952 -9.743 1.00 0.00 C ATOM 113 C ASN A 9 3.045 5.150 -9.301 1.00 0.00 C ATOM 114 O ASN A 9 2.512 5.875 -10.131 1.00 0.00 O ATOM 115 CB ASN A 9 3.094 3.039 -10.699 1.00 0.00 C ATOM 116 CG ASN A 9 1.713 2.606 -10.159 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.272 3.019 -9.098 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.013 1.798 -10.963 1.00 0.00 N ATOM 0 H ASN A 9 3.673 2.718 -8.046 1.00 0.00 H new ATOM 0 HA ASN A 9 4.770 4.351 -10.268 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.952 3.561 -11.645 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.682 2.147 -10.912 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.073 1.504 -10.698 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.419 1.476 -11.841 1.00 0.00 H new ATOM 125 N ALA A 10 2.924 5.322 -7.971 1.00 0.00 N ATOM 126 CA ALA A 10 2.046 6.354 -7.424 1.00 0.00 C ATOM 127 C ALA A 10 2.574 7.799 -7.507 1.00 0.00 C ATOM 128 O ALA A 10 2.391 8.576 -6.581 1.00 0.00 O ATOM 129 CB ALA A 10 1.765 6.001 -5.964 1.00 0.00 C ATOM 0 H ALA A 10 3.417 4.766 -7.272 1.00 0.00 H new ATOM 0 HA ALA A 10 1.151 6.353 -8.045 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.110 6.755 -5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.281 5.026 -5.912 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.703 5.970 -5.410 1.00 0.00 H new ATOM 135 N GLU A 11 3.228 8.134 -8.633 1.00 0.00 N ATOM 136 CA GLU A 11 3.692 9.501 -8.872 1.00 0.00 C ATOM 137 C GLU A 11 4.572 10.080 -7.731 1.00 0.00 C ATOM 138 O GLU A 11 4.615 11.282 -7.506 1.00 0.00 O ATOM 139 CB GLU A 11 2.469 10.391 -9.168 1.00 0.00 C ATOM 140 CG GLU A 11 1.602 9.838 -10.317 1.00 0.00 C ATOM 141 CD GLU A 11 0.309 10.651 -10.481 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.391 11.808 -10.890 1.00 0.00 O ATOM 143 OE2 GLU A 11 -0.763 10.116 -10.199 1.00 0.00 O ATOM 0 H GLU A 11 3.443 7.478 -9.384 1.00 0.00 H new ATOM 0 HA GLU A 11 4.357 9.481 -9.735 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.861 10.479 -8.268 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.807 11.395 -9.423 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.169 9.861 -11.247 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.356 8.795 -10.120 1.00 0.00 H new ATOM 150 N GLY A 12 5.278 9.160 -7.038 1.00 0.00 N ATOM 151 CA GLY A 12 6.182 9.568 -5.951 1.00 0.00 C ATOM 152 C GLY A 12 5.464 9.692 -4.590 1.00 0.00 C ATOM 153 O GLY A 12 6.105 9.930 -3.575 1.00 0.00 O ATOM 0 H GLY A 12 5.239 8.155 -7.209 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.990 8.842 -5.865 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.639 10.525 -6.204 1.00 0.00 H new ATOM 157 N GLN A 13 4.125 9.520 -4.595 1.00 0.00 N ATOM 158 CA GLN A 13 3.380 9.598 -3.340 1.00 0.00 C ATOM 159 C GLN A 13 3.800 8.421 -2.426 1.00 0.00 C ATOM 160 O GLN A 13 3.850 7.285 -2.875 1.00 0.00 O ATOM 161 CB GLN A 13 1.860 9.514 -3.585 1.00 0.00 C ATOM 162 CG GLN A 13 1.255 10.749 -4.282 1.00 0.00 C ATOM 163 CD GLN A 13 1.266 11.957 -3.339 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.168 12.781 -3.350 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.218 12.005 -2.509 1.00 0.00 N ATOM 0 H GLN A 13 3.563 9.333 -5.425 1.00 0.00 H new ATOM 0 HA GLN A 13 3.606 10.555 -2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.651 8.632 -4.190 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.358 9.370 -2.628 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.822 10.979 -5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.233 10.533 -4.594 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.501 11.283 -2.553 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.138 12.764 -1.832 1.00 0.00 H new ATOM 174 N PRO A 14 4.097 8.717 -1.131 1.00 0.00 N ATOM 175 CA PRO A 14 4.506 7.686 -0.179 1.00 0.00 C ATOM 176 C PRO A 14 3.322 6.773 0.185 1.00 0.00 C ATOM 177 O PRO A 14 2.178 7.208 0.126 1.00 0.00 O ATOM 178 CB PRO A 14 4.974 8.488 1.043 1.00 0.00 C ATOM 179 CG PRO A 14 4.215 9.816 0.969 1.00 0.00 C ATOM 180 CD PRO A 14 4.022 10.050 -0.531 1.00 0.00 C ATOM 0 HA PRO A 14 5.279 7.027 -0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.752 7.959 1.970 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.052 8.649 1.019 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.259 9.759 1.490 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.781 10.625 1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.062 10.523 -0.737 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.794 10.708 -0.931 1.00 0.00 H new ATOM 188 N CYS A 15 3.642 5.507 0.557 1.00 0.00 N ATOM 189 CA CYS A 15 2.586 4.539 0.913 1.00 0.00 C ATOM 190 C CYS A 15 1.515 5.156 1.831 1.00 0.00 C ATOM 191 O CYS A 15 1.807 5.932 2.736 1.00 0.00 O ATOM 192 CB CYS A 15 3.129 3.371 1.747 1.00 0.00 C ATOM 193 SG CYS A 15 4.052 2.118 0.841 1.00 0.00 S ATOM 0 H CYS A 15 4.594 5.145 0.616 1.00 0.00 H new ATOM 0 HA CYS A 15 2.186 4.222 -0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.774 3.776 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.290 2.886 2.247 1.00 0.00 H new ATOM 198 N LYS A 16 0.268 4.733 1.537 1.00 0.00 N ATOM 199 CA LYS A 16 -0.885 5.215 2.268 1.00 0.00 C ATOM 200 C LYS A 16 -1.471 4.057 3.082 1.00 0.00 C ATOM 201 O LYS A 16 -1.981 3.076 2.561 1.00 0.00 O ATOM 202 CB LYS A 16 -1.902 5.774 1.259 1.00 0.00 C ATOM 203 CG LYS A 16 -3.129 6.521 1.840 1.00 0.00 C ATOM 204 CD LYS A 16 -2.774 7.587 2.892 1.00 0.00 C ATOM 205 CE LYS A 16 -2.608 6.993 4.294 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.194 7.664 5.448 1.00 0.00 N ATOM 0 H LYS A 16 0.051 4.062 0.800 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.613 6.012 2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.376 6.455 0.590 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.266 4.946 0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.671 6.998 1.023 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.805 5.793 2.289 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.850 8.087 2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.555 8.347 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.014 5.982 4.267 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.538 6.902 4.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.146 7.037 6.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.667 8.539 5.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.188 7.896 5.247 1.00 0.00 H new ATOM 220 N PHE A 17 -1.373 4.273 4.403 1.00 0.00 N ATOM 221 CA PHE A 17 -1.938 3.378 5.398 1.00 0.00 C ATOM 222 C PHE A 17 -2.933 4.246 6.208 1.00 0.00 C ATOM 223 O PHE A 17 -2.605 5.381 6.567 1.00 0.00 O ATOM 224 CB PHE A 17 -0.829 2.844 6.333 1.00 0.00 C ATOM 225 CG PHE A 17 0.265 2.074 5.631 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.014 1.097 4.681 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.595 2.319 5.949 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.009 0.388 4.066 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.618 1.608 5.344 1.00 0.00 C ATOM 230 CZ PHE A 17 2.333 0.639 4.399 1.00 0.00 C ATOM 0 H PHE A 17 -0.895 5.081 4.802 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.420 2.515 4.938 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.382 3.685 6.863 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.284 2.200 7.085 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.040 0.887 4.418 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.835 3.077 6.680 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.774 -0.362 3.325 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.644 1.811 5.612 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.130 0.085 3.926 1.00 0.00 H new ATOM 240 N PRO A 18 -4.168 3.740 6.449 1.00 0.00 N ATOM 241 CA PRO A 18 -4.760 2.562 5.818 1.00 0.00 C ATOM 242 C PRO A 18 -5.263 2.878 4.391 1.00 0.00 C ATOM 243 O PRO A 18 -5.781 3.961 4.141 1.00 0.00 O ATOM 244 CB PRO A 18 -5.951 2.228 6.725 1.00 0.00 C ATOM 245 CG PRO A 18 -6.368 3.576 7.321 1.00 0.00 C ATOM 246 CD PRO A 18 -5.066 4.378 7.411 1.00 0.00 C ATOM 0 HA PRO A 18 -4.043 1.747 5.715 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.765 1.775 6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.670 1.519 7.504 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.101 4.079 6.690 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.825 3.451 8.303 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.230 5.427 7.164 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.652 4.348 8.419 1.00 0.00 H new ATOM 254 N PHE A 19 -5.094 1.887 3.492 1.00 0.00 N ATOM 255 CA PHE A 19 -5.630 1.980 2.132 1.00 0.00 C ATOM 256 C PHE A 19 -6.697 0.881 1.999 1.00 0.00 C ATOM 257 O PHE A 19 -6.542 -0.223 2.510 1.00 0.00 O ATOM 258 CB PHE A 19 -4.576 1.839 1.012 1.00 0.00 C ATOM 259 CG PHE A 19 -3.854 0.486 0.978 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.870 0.087 1.904 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.184 -0.406 -0.051 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.204 -1.122 1.756 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.514 -1.642 -0.189 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.516 -1.978 0.712 1.00 0.00 C ATOM 0 H PHE A 19 -4.593 1.021 3.688 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.038 2.982 1.997 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.064 1.999 0.051 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.834 2.629 1.129 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.631 0.729 2.739 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.964 -0.144 -0.751 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.435 -1.398 2.462 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.777 -2.318 -0.989 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.980 -2.909 0.600 1.00 0.00 H new ATOM 274 N ARG A 20 -7.791 1.243 1.303 1.00 0.00 N ATOM 275 CA ARG A 20 -8.899 0.313 1.104 1.00 0.00 C ATOM 276 C ARG A 20 -8.792 -0.268 -0.317 1.00 0.00 C ATOM 277 O ARG A 20 -8.764 0.470 -1.295 1.00 0.00 O ATOM 278 CB ARG A 20 -10.210 1.100 1.282 1.00 0.00 C ATOM 279 CG ARG A 20 -11.437 0.267 1.685 1.00 0.00 C ATOM 280 CD ARG A 20 -11.915 -0.819 0.667 1.00 0.00 C ATOM 281 NE ARG A 20 -11.739 -0.487 -0.773 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.226 0.628 -1.350 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.884 1.551 -0.664 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.018 0.806 -2.640 1.00 0.00 N ATOM 0 H ARG A 20 -7.923 2.161 0.878 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.874 -0.509 1.820 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.051 1.869 2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.434 1.614 0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.216 -0.227 2.631 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.266 0.950 1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.377 -1.744 0.874 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.972 -1.017 0.847 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.219 -1.142 -1.357 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.037 1.430 0.337 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.238 2.383 -1.137 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.500 0.108 -3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.375 1.641 -3.104 1.00 0.00 H new ATOM 298 N PHE A 21 -8.740 -1.609 -0.382 1.00 0.00 N ATOM 299 CA PHE A 21 -8.613 -2.329 -1.648 1.00 0.00 C ATOM 300 C PHE A 21 -9.471 -3.597 -1.524 1.00 0.00 C ATOM 301 O PHE A 21 -9.564 -4.173 -0.453 1.00 0.00 O ATOM 302 CB PHE A 21 -7.125 -2.662 -1.829 1.00 0.00 C ATOM 303 CG PHE A 21 -6.845 -3.710 -2.870 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.332 -3.579 -4.160 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.060 -4.810 -2.559 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.962 -4.467 -5.161 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.687 -5.705 -3.550 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.122 -5.529 -4.856 1.00 0.00 C ATOM 0 H PHE A 21 -8.785 -2.215 0.437 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.950 -1.756 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.591 -1.750 -2.096 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.722 -2.999 -0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.011 -2.772 -4.391 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.738 -4.970 -1.541 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.325 -4.332 -6.169 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.054 -6.545 -3.304 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.809 -6.214 -5.630 1.00 0.00 H new ATOM 318 N GLN A 22 -10.112 -4.008 -2.632 1.00 0.00 N ATOM 319 CA GLN A 22 -10.962 -5.204 -2.611 1.00 0.00 C ATOM 320 C GLN A 22 -12.013 -5.132 -1.462 1.00 0.00 C ATOM 321 O GLN A 22 -12.321 -6.135 -0.828 1.00 0.00 O ATOM 322 CB GLN A 22 -10.165 -6.544 -2.468 1.00 0.00 C ATOM 323 CG GLN A 22 -9.160 -6.876 -3.600 1.00 0.00 C ATOM 324 CD GLN A 22 -8.124 -7.971 -3.261 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.807 -8.802 -4.100 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.586 -7.949 -2.038 1.00 0.00 N ATOM 0 H GLN A 22 -10.058 -3.538 -3.536 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.456 -5.210 -3.583 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.619 -6.517 -1.525 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.882 -7.362 -2.398 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.720 -7.189 -4.481 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.626 -5.964 -3.869 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.877 -7.239 -1.366 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.885 -8.642 -1.777 1.00 0.00 H new ATOM 335 N GLY A 23 -12.526 -3.907 -1.185 1.00 0.00 N ATOM 336 CA GLY A 23 -13.529 -3.782 -0.120 1.00 0.00 C ATOM 337 C GLY A 23 -12.989 -4.103 1.296 1.00 0.00 C ATOM 338 O GLY A 23 -13.748 -4.235 2.246 1.00 0.00 O ATOM 0 H GLY A 23 -12.274 -3.040 -1.660 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.924 -2.766 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.362 -4.450 -0.340 1.00 0.00 H new ATOM 342 N THR A 24 -11.652 -4.238 1.371 1.00 0.00 N ATOM 343 CA THR A 24 -10.928 -4.610 2.572 1.00 0.00 C ATOM 344 C THR A 24 -9.961 -3.469 2.951 1.00 0.00 C ATOM 345 O THR A 24 -9.390 -2.806 2.095 1.00 0.00 O ATOM 346 CB THR A 24 -10.179 -5.908 2.216 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.084 -6.846 1.651 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.526 -6.565 3.436 1.00 0.00 C ATOM 0 H THR A 24 -11.041 -4.084 0.569 1.00 0.00 H new ATOM 0 HA THR A 24 -11.577 -4.772 3.432 1.00 0.00 H new ATOM 0 HB THR A 24 -9.397 -5.631 1.509 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.318 -6.568 0.741 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.012 -7.475 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.808 -5.876 3.880 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.293 -6.812 4.170 1.00 0.00 H new ATOM 356 N SER A 25 -9.824 -3.267 4.273 1.00 0.00 N ATOM 357 CA SER A 25 -8.962 -2.229 4.822 1.00 0.00 C ATOM 358 C SER A 25 -7.578 -2.823 5.133 1.00 0.00 C ATOM 359 O SER A 25 -7.487 -3.786 5.886 1.00 0.00 O ATOM 360 CB SER A 25 -9.612 -1.828 6.150 1.00 0.00 C ATOM 361 OG SER A 25 -9.929 -2.997 6.889 1.00 0.00 O ATOM 0 H SER A 25 -10.309 -3.820 4.980 1.00 0.00 H new ATOM 0 HA SER A 25 -8.846 -1.394 4.131 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.935 -1.194 6.723 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.514 -1.245 5.965 1.00 0.00 H new ATOM 0 HG SER A 25 -9.192 -3.639 6.818 1.00 0.00 H new ATOM 367 N TYR A 26 -6.536 -2.204 4.548 1.00 0.00 N ATOM 368 CA TYR A 26 -5.161 -2.655 4.739 1.00 0.00 C ATOM 369 C TYR A 26 -4.324 -1.545 5.384 1.00 0.00 C ATOM 370 O TYR A 26 -4.358 -0.402 4.951 1.00 0.00 O ATOM 371 CB TYR A 26 -4.530 -2.919 3.373 1.00 0.00 C ATOM 372 CG TYR A 26 -5.211 -4.018 2.618 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.812 -5.334 2.792 1.00 0.00 C ATOM 374 CD2 TYR A 26 -6.224 -3.735 1.712 1.00 0.00 C ATOM 375 CE1 TYR A 26 -5.401 -6.351 2.060 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.794 -4.760 0.978 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.396 -6.065 1.147 1.00 0.00 C ATOM 378 OH TYR A 26 -6.989 -7.052 0.393 1.00 0.00 O ATOM 0 H TYR A 26 -6.629 -1.390 3.940 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.179 -3.547 5.365 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.562 -2.004 2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.479 -3.175 3.507 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.035 -5.568 3.505 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.566 -2.719 1.581 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.081 -7.372 2.204 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.566 -4.531 0.259 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.315 -7.715 0.134 1.00 0.00 H new ATOM 388 N ASP A 27 -3.549 -1.964 6.404 1.00 0.00 N ATOM 389 CA ASP A 27 -2.643 -1.056 7.112 1.00 0.00 C ATOM 390 C ASP A 27 -1.200 -1.605 7.051 1.00 0.00 C ATOM 391 O ASP A 27 -0.382 -1.405 7.937 1.00 0.00 O ATOM 392 CB ASP A 27 -3.168 -0.867 8.548 1.00 0.00 C ATOM 393 CG ASP A 27 -2.775 0.504 9.124 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.139 1.515 8.523 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.127 0.550 10.167 1.00 0.00 O ATOM 0 H ASP A 27 -3.537 -2.923 6.750 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.614 -0.074 6.640 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.253 -0.966 8.554 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.772 -1.657 9.187 1.00 0.00 H new ATOM 400 N SER A 28 -0.936 -2.338 5.949 1.00 0.00 N ATOM 401 CA SER A 28 0.383 -2.920 5.742 1.00 0.00 C ATOM 402 C SER A 28 0.423 -3.385 4.280 1.00 0.00 C ATOM 403 O SER A 28 -0.608 -3.427 3.617 1.00 0.00 O ATOM 404 CB SER A 28 0.601 -4.088 6.733 1.00 0.00 C ATOM 405 OG SER A 28 -0.424 -5.058 6.603 1.00 0.00 O ATOM 0 H SER A 28 -1.611 -2.532 5.209 1.00 0.00 H new ATOM 0 HA SER A 28 1.185 -2.205 5.927 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.571 -4.551 6.549 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.619 -3.706 7.754 1.00 0.00 H new ATOM 0 HG SER A 28 -0.266 -5.788 7.237 1.00 0.00 H new ATOM 411 N CYS A 29 1.646 -3.708 3.811 1.00 0.00 N ATOM 412 CA CYS A 29 1.795 -4.152 2.426 1.00 0.00 C ATOM 413 C CYS A 29 0.992 -5.454 2.157 1.00 0.00 C ATOM 414 O CYS A 29 1.056 -6.393 2.949 1.00 0.00 O ATOM 415 CB CYS A 29 3.262 -4.466 2.165 1.00 0.00 C ATOM 416 SG CYS A 29 4.427 -3.268 2.840 1.00 0.00 S ATOM 0 H CYS A 29 2.509 -3.670 4.353 1.00 0.00 H new ATOM 0 HA CYS A 29 1.425 -3.357 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.488 -5.447 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.418 -4.535 1.088 1.00 0.00 H new ATOM 0 HG CYS A 29 4.449 -3.367 4.136 1.00 0.00 H new ATOM 421 N THR A 30 0.270 -5.485 1.020 1.00 0.00 N ATOM 422 CA THR A 30 -0.525 -6.641 0.621 1.00 0.00 C ATOM 423 C THR A 30 0.016 -7.142 -0.732 1.00 0.00 C ATOM 424 O THR A 30 0.849 -6.486 -1.337 1.00 0.00 O ATOM 425 CB THR A 30 -2.011 -6.244 0.682 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.745 -7.308 1.245 1.00 0.00 O ATOM 427 CG2 THR A 30 -2.589 -5.687 -0.643 1.00 0.00 C ATOM 0 H THR A 30 0.228 -4.708 0.361 1.00 0.00 H new ATOM 0 HA THR A 30 -0.443 -7.499 1.289 1.00 0.00 H new ATOM 0 HB THR A 30 -2.106 -5.379 1.338 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.432 -6.950 1.845 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.640 -5.435 -0.504 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.037 -4.793 -0.934 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.497 -6.441 -1.425 1.00 0.00 H new ATOM 435 N THR A 31 -0.435 -8.342 -1.151 1.00 0.00 N ATOM 436 CA THR A 31 0.092 -8.949 -2.388 1.00 0.00 C ATOM 437 C THR A 31 -0.958 -9.087 -3.517 1.00 0.00 C ATOM 438 O THR A 31 -0.655 -8.942 -4.698 1.00 0.00 O ATOM 439 CB THR A 31 0.689 -10.334 -2.033 1.00 0.00 C ATOM 440 OG1 THR A 31 0.727 -10.536 -0.632 1.00 0.00 O ATOM 441 CG2 THR A 31 2.098 -10.523 -2.607 1.00 0.00 C ATOM 0 H THR A 31 -1.142 -8.896 -0.667 1.00 0.00 H new ATOM 0 HA THR A 31 0.855 -8.279 -2.785 1.00 0.00 H new ATOM 0 HB THR A 31 0.029 -11.073 -2.487 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.107 -11.419 -0.439 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.474 -11.508 -2.332 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.063 -10.439 -3.693 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.761 -9.756 -2.205 1.00 0.00 H new ATOM 449 N GLU A 32 -2.189 -9.405 -3.077 1.00 0.00 N ATOM 450 CA GLU A 32 -3.327 -9.745 -3.922 1.00 0.00 C ATOM 451 C GLU A 32 -3.410 -8.874 -5.192 1.00 0.00 C ATOM 452 O GLU A 32 -3.454 -7.652 -5.144 1.00 0.00 O ATOM 453 CB GLU A 32 -4.627 -9.621 -3.104 1.00 0.00 C ATOM 454 CG GLU A 32 -4.601 -10.370 -1.758 1.00 0.00 C ATOM 455 CD GLU A 32 -4.047 -9.468 -0.649 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.760 -8.572 -0.214 1.00 0.00 O ATOM 457 OE2 GLU A 32 -2.894 -9.629 -0.251 1.00 0.00 O ATOM 0 H GLU A 32 -2.417 -9.430 -2.083 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.190 -10.773 -4.258 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.825 -8.566 -2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.456 -10.000 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.608 -10.698 -1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.987 -11.266 -1.846 1.00 0.00 H new ATOM 464 N GLY A 33 -3.395 -9.610 -6.324 1.00 0.00 N ATOM 465 CA GLY A 33 -3.410 -9.009 -7.651 1.00 0.00 C ATOM 466 C GLY A 33 -2.120 -9.352 -8.410 1.00 0.00 C ATOM 467 O GLY A 33 -2.093 -9.402 -9.632 1.00 0.00 O ATOM 0 H GLY A 33 -3.372 -10.630 -6.331 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.274 -9.368 -8.210 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.512 -7.927 -7.566 1.00 0.00 H new ATOM 471 N ARG A 34 -1.059 -9.582 -7.613 1.00 0.00 N ATOM 472 CA ARG A 34 0.258 -9.902 -8.195 1.00 0.00 C ATOM 473 C ARG A 34 0.734 -11.240 -7.614 1.00 0.00 C ATOM 474 O ARG A 34 0.547 -11.533 -6.441 1.00 0.00 O ATOM 475 CB ARG A 34 1.235 -8.769 -7.840 1.00 0.00 C ATOM 476 CG ARG A 34 0.817 -7.472 -8.574 1.00 0.00 C ATOM 477 CD ARG A 34 1.738 -6.258 -8.268 1.00 0.00 C ATOM 478 NE ARG A 34 3.158 -6.615 -8.251 1.00 0.00 N ATOM 479 CZ ARG A 34 3.927 -6.340 -7.177 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.596 -5.432 -6.272 1.00 0.00 N ATOM 481 NH2 ARG A 34 5.024 -7.027 -6.983 1.00 0.00 N ATOM 0 H ARG A 34 -1.084 -9.554 -6.594 1.00 0.00 H new ATOM 0 HA ARG A 34 0.201 -9.990 -9.280 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.239 -8.604 -6.763 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.250 -9.048 -8.124 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.818 -7.656 -9.648 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.206 -7.220 -8.295 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.571 -5.483 -9.016 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.463 -5.833 -7.303 1.00 0.00 H new ATOM 0 HE ARG A 34 3.571 -7.077 -9.061 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.727 -4.906 -6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.209 -5.258 -5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.289 -7.761 -7.640 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.614 -6.829 -6.175 1.00 0.00 H new ATOM 495 N THR A 35 1.352 -12.025 -8.520 1.00 0.00 N ATOM 496 CA THR A 35 1.887 -13.342 -8.174 1.00 0.00 C ATOM 497 C THR A 35 3.395 -13.400 -8.481 1.00 0.00 C ATOM 498 O THR A 35 3.950 -14.467 -8.719 1.00 0.00 O ATOM 499 CB THR A 35 1.120 -14.455 -8.924 1.00 0.00 C ATOM 500 OG1 THR A 35 1.605 -15.735 -8.573 1.00 0.00 O ATOM 501 CG2 THR A 35 1.126 -14.309 -10.456 1.00 0.00 C ATOM 0 H THR A 35 1.489 -11.762 -9.496 1.00 0.00 H new ATOM 0 HA THR A 35 1.751 -13.507 -7.105 1.00 0.00 H new ATOM 0 HB THR A 35 0.085 -14.343 -8.602 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.583 -15.743 -8.635 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.566 -15.131 -10.902 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.663 -13.362 -10.733 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.153 -14.331 -10.820 1.00 0.00 H new ATOM 509 N ASP A 36 4.011 -12.204 -8.443 1.00 0.00 N ATOM 510 CA ASP A 36 5.438 -12.050 -8.729 1.00 0.00 C ATOM 511 C ASP A 36 6.292 -12.066 -7.433 1.00 0.00 C ATOM 512 O ASP A 36 7.464 -12.431 -7.459 1.00 0.00 O ATOM 513 CB ASP A 36 5.623 -10.747 -9.531 1.00 0.00 C ATOM 514 CG ASP A 36 5.149 -9.481 -8.796 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.632 -9.564 -7.684 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.295 -8.384 -9.326 1.00 0.00 O ATOM 0 H ASP A 36 3.535 -11.331 -8.216 1.00 0.00 H new ATOM 0 HA ASP A 36 5.791 -12.895 -9.320 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.678 -10.635 -9.782 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.079 -10.832 -10.472 1.00 0.00 H new ATOM 521 N GLY A 37 5.619 -11.725 -6.309 1.00 0.00 N ATOM 522 CA GLY A 37 6.188 -11.815 -4.973 1.00 0.00 C ATOM 523 C GLY A 37 6.676 -10.499 -4.351 1.00 0.00 C ATOM 524 O GLY A 37 7.481 -10.570 -3.431 1.00 0.00 O ATOM 0 H GLY A 37 4.660 -11.379 -6.320 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.439 -12.249 -4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.027 -12.510 -5.005 1.00 0.00 H new ATOM 528 N TYR A 38 6.211 -9.305 -4.823 1.00 0.00 N ATOM 529 CA TYR A 38 6.742 -8.080 -4.180 1.00 0.00 C ATOM 530 C TYR A 38 5.547 -7.310 -3.607 1.00 0.00 C ATOM 531 O TYR A 38 4.867 -6.579 -4.320 1.00 0.00 O ATOM 532 CB TYR A 38 7.662 -7.270 -5.132 1.00 0.00 C ATOM 533 CG TYR A 38 8.401 -8.214 -6.042 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.304 -9.133 -5.527 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.135 -8.265 -7.401 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.826 -10.133 -6.313 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.661 -9.262 -8.188 1.00 0.00 C ATOM 538 CZ TYR A 38 9.472 -10.235 -7.642 1.00 0.00 C ATOM 539 OH TYR A 38 9.864 -11.319 -8.390 1.00 0.00 O ATOM 0 H TYR A 38 5.534 -9.172 -5.574 1.00 0.00 H new ATOM 0 HA TYR A 38 7.411 -8.322 -3.354 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.068 -6.571 -5.721 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.370 -6.677 -4.553 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.602 -9.062 -4.491 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.505 -7.510 -7.849 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.518 -10.844 -5.887 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.437 -9.284 -9.244 1.00 0.00 H new ATOM 0 HH TYR A 38 9.200 -12.034 -8.302 1.00 0.00 H new ATOM 549 N ARG A 39 5.323 -7.581 -2.298 1.00 0.00 N ATOM 550 CA ARG A 39 4.167 -6.989 -1.551 1.00 0.00 C ATOM 551 C ARG A 39 4.188 -5.456 -1.773 1.00 0.00 C ATOM 552 O ARG A 39 5.247 -4.843 -1.754 1.00 0.00 O ATOM 553 CB ARG A 39 4.303 -7.333 -0.041 1.00 0.00 C ATOM 554 CG ARG A 39 4.230 -8.831 0.321 1.00 0.00 C ATOM 555 CD ARG A 39 4.129 -9.055 1.851 1.00 0.00 C ATOM 556 NE ARG A 39 2.828 -8.633 2.383 1.00 0.00 N ATOM 557 CZ ARG A 39 1.747 -9.442 2.453 1.00 0.00 C ATOM 558 NH1 ARG A 39 1.791 -10.676 1.961 1.00 0.00 N ATOM 559 NH2 ARG A 39 0.634 -8.977 3.009 1.00 0.00 N ATOM 0 H ARG A 39 5.913 -8.195 -1.737 1.00 0.00 H new ATOM 0 HA ARG A 39 3.220 -7.394 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.254 -6.939 0.317 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.517 -6.809 0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.366 -9.281 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.114 -9.340 -0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.287 -10.110 2.074 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.923 -8.501 2.352 1.00 0.00 H new ATOM 0 HE ARG A 39 2.734 -7.675 2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.646 -11.021 1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.970 -11.278 2.019 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.605 -8.025 3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.192 -9.572 3.071 1.00 0.00 H new ATOM 573 N TRP A 40 2.990 -4.894 -2.040 1.00 0.00 N ATOM 574 CA TRP A 40 2.824 -3.485 -2.354 1.00 0.00 C ATOM 575 C TRP A 40 1.829 -2.826 -1.383 1.00 0.00 C ATOM 576 O TRP A 40 1.089 -3.499 -0.680 1.00 0.00 O ATOM 577 CB TRP A 40 2.308 -3.394 -3.802 1.00 0.00 C ATOM 578 CG TRP A 40 1.011 -4.168 -3.998 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.891 -5.528 -4.319 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.337 -3.651 -3.937 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.419 -5.842 -4.477 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.201 -4.724 -4.246 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.858 -2.420 -3.641 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.552 -4.531 -4.261 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.243 -2.218 -3.645 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.089 -3.282 -3.961 1.00 0.00 C ATOM 0 H TRP A 40 2.116 -5.419 -2.040 1.00 0.00 H new ATOM 0 HA TRP A 40 3.773 -2.958 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.149 -2.348 -4.064 1.00 0.00 H new ATOM 0 HB3 TRP A 40 3.067 -3.781 -4.482 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.715 -6.219 -4.424 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.775 -6.764 -4.728 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.197 -1.600 -3.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.209 -5.352 -4.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.653 -1.248 -3.406 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.159 -3.137 -3.973 1.00 0.00 H new ATOM 597 N CYS A 41 1.832 -1.481 -1.397 1.00 0.00 N ATOM 598 CA CYS A 41 0.907 -0.690 -0.597 1.00 0.00 C ATOM 599 C CYS A 41 0.122 0.237 -1.538 1.00 0.00 C ATOM 600 O CYS A 41 0.650 0.698 -2.544 1.00 0.00 O ATOM 601 CB CYS A 41 1.706 0.175 0.380 1.00 0.00 C ATOM 602 SG CYS A 41 2.729 1.384 -0.517 1.00 0.00 S ATOM 0 H CYS A 41 2.474 -0.925 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 41 0.230 -1.345 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.025 0.696 1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.342 -0.459 0.998 1.00 0.00 H new ATOM 607 N GLY A 42 -1.145 0.504 -1.168 1.00 0.00 N ATOM 608 CA GLY A 42 -1.915 1.467 -1.945 1.00 0.00 C ATOM 609 C GLY A 42 -1.446 2.871 -1.547 1.00 0.00 C ATOM 610 O GLY A 42 -0.776 3.037 -0.533 1.00 0.00 O ATOM 0 H GLY A 42 -1.630 0.085 -0.374 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.767 1.303 -3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.981 1.351 -1.750 1.00 0.00 H new ATOM 614 N THR A 43 -1.825 3.861 -2.381 1.00 0.00 N ATOM 615 CA THR A 43 -1.396 5.235 -2.094 1.00 0.00 C ATOM 616 C THR A 43 -2.565 6.218 -1.964 1.00 0.00 C ATOM 617 O THR A 43 -2.384 7.424 -2.068 1.00 0.00 O ATOM 618 CB THR A 43 -0.347 5.691 -3.128 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.153 4.712 -4.123 1.00 0.00 O ATOM 620 CG2 THR A 43 1.018 5.884 -2.477 1.00 0.00 C ATOM 0 H THR A 43 -2.398 3.742 -3.216 1.00 0.00 H new ATOM 0 HA THR A 43 -0.925 5.234 -1.111 1.00 0.00 H new ATOM 0 HB THR A 43 -0.727 6.622 -3.550 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.013 4.492 -4.538 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.738 6.206 -3.230 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.945 6.642 -1.697 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.348 4.942 -2.038 1.00 0.00 H new ATOM 628 N THR A 44 -3.755 5.651 -1.710 1.00 0.00 N ATOM 629 CA THR A 44 -4.935 6.474 -1.503 1.00 0.00 C ATOM 630 C THR A 44 -5.810 5.735 -0.488 1.00 0.00 C ATOM 631 O THR A 44 -5.589 4.566 -0.187 1.00 0.00 O ATOM 632 CB THR A 44 -5.685 6.730 -2.826 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.109 5.487 -3.363 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.810 7.474 -3.848 1.00 0.00 C ATOM 0 H THR A 44 -3.915 4.646 -1.646 1.00 0.00 H new ATOM 0 HA THR A 44 -4.660 7.459 -1.127 1.00 0.00 H new ATOM 0 HB THR A 44 -6.546 7.365 -2.615 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.797 5.642 -4.043 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.377 7.634 -4.765 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.508 8.437 -3.436 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.923 6.880 -4.069 1.00 0.00 H new ATOM 642 N GLU A 45 -6.801 6.490 0.018 1.00 0.00 N ATOM 643 CA GLU A 45 -7.771 5.948 0.963 1.00 0.00 C ATOM 644 C GLU A 45 -8.620 4.862 0.273 1.00 0.00 C ATOM 645 O GLU A 45 -8.973 3.848 0.864 1.00 0.00 O ATOM 646 CB GLU A 45 -8.593 7.081 1.639 1.00 0.00 C ATOM 647 CG GLU A 45 -9.849 7.633 0.913 1.00 0.00 C ATOM 648 CD GLU A 45 -9.677 8.140 -0.537 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.566 8.215 -1.057 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.677 8.447 -1.178 1.00 0.00 O ATOM 0 H GLU A 45 -6.944 7.473 -0.216 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.254 5.455 1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.910 6.719 2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.918 7.919 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.604 6.847 0.906 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.248 8.453 1.510 1.00 0.00 H new ATOM 657 N ASP A 46 -8.890 5.137 -1.022 1.00 0.00 N ATOM 658 CA ASP A 46 -9.645 4.223 -1.875 1.00 0.00 C ATOM 659 C ASP A 46 -8.708 3.837 -3.018 1.00 0.00 C ATOM 660 O ASP A 46 -8.569 4.531 -4.018 1.00 0.00 O ATOM 661 CB ASP A 46 -10.962 4.840 -2.399 1.00 0.00 C ATOM 662 CG ASP A 46 -11.844 3.754 -3.025 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.430 3.114 -3.989 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.931 3.491 -2.517 1.00 0.00 O ATOM 0 H ASP A 46 -8.590 5.991 -1.491 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.960 3.349 -1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.495 5.325 -1.581 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.742 5.611 -3.138 1.00 0.00 H new ATOM 669 N TYR A 47 -8.054 2.689 -2.788 1.00 0.00 N ATOM 670 CA TYR A 47 -7.112 2.220 -3.801 1.00 0.00 C ATOM 671 C TYR A 47 -7.865 1.787 -5.055 1.00 0.00 C ATOM 672 O TYR A 47 -7.370 1.920 -6.164 1.00 0.00 O ATOM 673 CB TYR A 47 -6.319 1.019 -3.262 1.00 0.00 C ATOM 674 CG TYR A 47 -5.406 0.449 -4.314 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.186 1.042 -4.581 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.777 -0.669 -5.052 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.350 0.511 -5.543 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.933 -1.206 -6.010 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.708 -0.615 -6.257 1.00 0.00 C ATOM 680 OH TYR A 47 -2.844 -1.122 -7.203 1.00 0.00 O ATOM 0 H TYR A 47 -8.152 2.102 -1.960 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.430 3.035 -4.044 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.732 1.327 -2.397 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.010 0.248 -2.921 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.886 1.924 -4.035 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.739 -1.126 -4.875 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.400 0.985 -5.740 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.231 -2.085 -6.563 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.938 -0.791 -7.029 1.00 0.00 H new ATOM 690 N ASP A 48 -9.063 1.218 -4.834 1.00 0.00 N ATOM 691 CA ASP A 48 -9.752 0.652 -5.982 1.00 0.00 C ATOM 692 C ASP A 48 -10.046 1.633 -7.115 1.00 0.00 C ATOM 693 O ASP A 48 -10.028 1.239 -8.276 1.00 0.00 O ATOM 694 CB ASP A 48 -11.057 -0.073 -5.628 1.00 0.00 C ATOM 695 CG ASP A 48 -10.719 -1.372 -4.906 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.116 -2.226 -5.561 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.039 -1.506 -3.723 1.00 0.00 O ATOM 0 H ASP A 48 -9.539 1.144 -3.935 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.018 -0.069 -6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.680 0.559 -4.995 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.629 -0.282 -6.532 1.00 0.00 H new ATOM 702 N ARG A 49 -10.349 2.869 -6.714 1.00 0.00 N ATOM 703 CA ARG A 49 -10.653 3.917 -7.676 1.00 0.00 C ATOM 704 C ARG A 49 -9.400 4.315 -8.499 1.00 0.00 C ATOM 705 O ARG A 49 -9.450 4.461 -9.713 1.00 0.00 O ATOM 706 CB ARG A 49 -11.248 5.085 -6.848 1.00 0.00 C ATOM 707 CG ARG A 49 -11.451 6.438 -7.554 1.00 0.00 C ATOM 708 CD ARG A 49 -11.648 7.613 -6.515 1.00 0.00 C ATOM 709 NE ARG A 49 -10.435 7.747 -5.683 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.447 8.021 -4.358 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.569 8.294 -3.705 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.310 8.002 -3.684 1.00 0.00 N ATOM 0 H ARG A 49 -10.389 3.162 -5.738 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.370 3.589 -8.429 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.214 4.762 -6.460 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.599 5.250 -5.988 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.590 6.652 -8.187 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.321 6.381 -8.208 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.846 8.547 -7.040 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.514 7.413 -5.884 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.530 7.625 -6.137 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.460 8.302 -4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.541 8.496 -2.706 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.437 7.783 -4.163 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.306 8.207 -2.685 1.00 0.00 H new ATOM 726 N ASP A 50 -8.307 4.540 -7.752 1.00 0.00 N ATOM 727 CA ASP A 50 -7.088 5.121 -8.325 1.00 0.00 C ATOM 728 C ASP A 50 -6.062 4.131 -8.945 1.00 0.00 C ATOM 729 O ASP A 50 -5.305 4.471 -9.859 1.00 0.00 O ATOM 730 CB ASP A 50 -6.404 5.888 -7.178 1.00 0.00 C ATOM 731 CG ASP A 50 -7.357 6.897 -6.520 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.929 7.732 -7.212 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.541 6.838 -5.311 1.00 0.00 O ATOM 0 H ASP A 50 -8.245 4.329 -6.756 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.401 5.734 -9.170 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.049 5.181 -6.428 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.528 6.412 -7.562 1.00 0.00 H new ATOM 738 N LYS A 51 -5.988 2.932 -8.326 1.00 0.00 N ATOM 739 CA LYS A 51 -4.983 1.920 -8.652 1.00 0.00 C ATOM 740 C LYS A 51 -3.591 2.560 -8.855 1.00 0.00 C ATOM 741 O LYS A 51 -3.018 2.507 -9.935 1.00 0.00 O ATOM 742 CB LYS A 51 -5.367 1.027 -9.861 1.00 0.00 C ATOM 743 CG LYS A 51 -6.181 -0.261 -9.500 1.00 0.00 C ATOM 744 CD LYS A 51 -7.590 -0.088 -8.916 1.00 0.00 C ATOM 745 CE LYS A 51 -8.311 -1.448 -8.751 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.677 -1.380 -8.218 1.00 0.00 N ATOM 0 H LYS A 51 -6.629 2.647 -7.586 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.941 1.255 -7.789 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.951 1.623 -10.563 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.455 0.729 -10.378 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.267 -0.865 -10.403 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.593 -0.837 -8.786 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.525 0.409 -7.948 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.177 0.559 -9.568 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.343 -1.942 -9.722 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.714 -2.078 -8.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.272 -2.087 -8.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.661 -1.575 -7.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.067 -0.430 -8.383 1.00 0.00 H new ATOM 760 N LYS A 52 -3.088 3.172 -7.771 1.00 0.00 N ATOM 761 CA LYS A 52 -1.735 3.717 -7.739 1.00 0.00 C ATOM 762 C LYS A 52 -1.136 3.134 -6.464 1.00 0.00 C ATOM 763 O LYS A 52 -1.786 3.179 -5.420 1.00 0.00 O ATOM 764 CB LYS A 52 -1.701 5.249 -7.643 1.00 0.00 C ATOM 765 CG LYS A 52 -1.980 5.992 -8.961 1.00 0.00 C ATOM 766 CD LYS A 52 -1.046 5.627 -10.135 1.00 0.00 C ATOM 767 CE LYS A 52 -1.627 4.639 -11.164 1.00 0.00 C ATOM 768 NZ LYS A 52 -3.091 4.629 -11.300 1.00 0.00 N ATOM 0 H LYS A 52 -3.608 3.299 -6.903 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.200 3.464 -8.655 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.434 5.567 -6.902 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.722 5.553 -7.273 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.009 5.792 -9.261 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.904 7.064 -8.778 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.769 6.544 -10.655 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.129 5.202 -9.728 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.194 4.865 -12.138 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.301 3.634 -10.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.352 4.191 -12.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.508 4.084 -10.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.449 5.605 -11.271 1.00 0.00 H new ATOM 782 N TYR A 53 0.075 2.562 -6.595 1.00 0.00 N ATOM 783 CA TYR A 53 0.709 1.885 -5.473 1.00 0.00 C ATOM 784 C TYR A 53 2.221 2.144 -5.438 1.00 0.00 C ATOM 785 O TYR A 53 2.832 2.728 -6.330 1.00 0.00 O ATOM 786 CB TYR A 53 0.452 0.361 -5.593 1.00 0.00 C ATOM 787 CG TYR A 53 1.088 -0.273 -6.801 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.409 -0.320 -8.009 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.354 -0.841 -6.721 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.971 -0.942 -9.113 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.921 -1.465 -7.822 1.00 0.00 C ATOM 792 CZ TYR A 53 2.229 -1.516 -9.025 1.00 0.00 C ATOM 793 OH TYR A 53 2.769 -2.130 -10.137 1.00 0.00 O ATOM 0 H TYR A 53 0.619 2.560 -7.458 1.00 0.00 H new ATOM 0 HA TYR A 53 0.280 2.275 -4.550 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.827 -0.132 -4.696 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.623 0.186 -5.627 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.568 0.133 -8.091 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.902 -0.796 -5.791 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.426 -0.979 -10.045 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.901 -1.912 -7.744 1.00 0.00 H new ATOM 0 HH TYR A 53 3.656 -2.483 -9.917 1.00 0.00 H new ATOM 803 N GLY A 54 2.759 1.588 -4.341 1.00 0.00 N ATOM 804 CA GLY A 54 4.187 1.560 -4.046 1.00 0.00 C ATOM 805 C GLY A 54 4.587 0.135 -3.610 1.00 0.00 C ATOM 806 O GLY A 54 3.716 -0.713 -3.453 1.00 0.00 O ATOM 0 H GLY A 54 2.194 1.137 -3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.758 1.858 -4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.422 2.274 -3.257 1.00 0.00 H new ATOM 810 N PHE A 55 5.911 -0.112 -3.431 1.00 0.00 N ATOM 811 CA PHE A 55 6.364 -1.462 -3.041 1.00 0.00 C ATOM 812 C PHE A 55 6.633 -1.421 -1.538 1.00 0.00 C ATOM 813 O PHE A 55 6.850 -0.351 -0.993 1.00 0.00 O ATOM 814 CB PHE A 55 7.625 -1.932 -3.793 1.00 0.00 C ATOM 815 CG PHE A 55 7.312 -2.285 -5.222 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.885 -1.310 -6.108 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.435 -3.592 -5.682 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.578 -1.619 -7.422 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.125 -3.908 -6.999 1.00 0.00 C ATOM 820 CZ PHE A 55 6.696 -2.923 -7.874 1.00 0.00 C ATOM 0 H PHE A 55 6.653 0.579 -3.546 1.00 0.00 H new ATOM 0 HA PHE A 55 5.588 -2.181 -3.303 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.380 -1.146 -3.768 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.050 -2.799 -3.287 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.790 -0.290 -5.767 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.774 -4.367 -5.010 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.246 -0.843 -8.095 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.219 -4.928 -7.343 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.456 -3.169 -8.898 1.00 0.00 H new