USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 393 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 6 THR OG1 : rot 180:sc= 0.0508 USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= -0.201 (180deg=-0.837) USER MOD Single : A 9 ASN : amide:sc= -2.46 X(o=-2.5,f=-2.4!) USER MOD Single : A 11 GLN : amide:sc= -0.0595 K(o=-0.059,f=-2!) USER MOD Single : A 13 THR OG1 : rot 170:sc= 0.00514 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.886 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0345 F(o=-1.6!,f=-0.035) USER MOD Single : A 25 LYS NZ :NH3+ -127:sc= -2.04 (180deg=-4.9!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -172:sc= 0.258 (180deg=0.231) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.19) USER MOD Single : A 53 ASN :FLIP amide:sc= -1.63 F(o=-6!,f=-1.6) USER MOD Single : A 56 LYS NZ :NH3+ 161:sc= 1.38 (180deg=0.92!) USER MOD ----------------------------------------------------------------- ATOM 65 N CYS A 5 -8.576 10.014 -1.172 1.00 0.00 N ATOM 66 CA CYS A 5 -7.744 10.277 0.042 1.00 0.00 C ATOM 67 C CYS A 5 -6.748 11.409 -0.247 1.00 0.00 C ATOM 68 O CYS A 5 -6.576 11.807 -1.383 1.00 0.00 O ATOM 69 CB CYS A 5 -6.988 9.004 0.409 1.00 0.00 C ATOM 70 SG CYS A 5 -7.846 7.426 0.153 1.00 0.00 S ATOM 0 HA CYS A 5 -8.386 10.575 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.063 8.983 -0.167 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.707 9.069 1.460 1.00 0.00 H new ATOM 75 N THR A 6 -6.112 11.902 0.791 1.00 0.00 N ATOM 76 CA THR A 6 -5.138 13.023 0.602 1.00 0.00 C ATOM 77 C THR A 6 -3.693 12.555 0.837 1.00 0.00 C ATOM 78 O THR A 6 -2.892 12.532 -0.076 1.00 0.00 O ATOM 79 CB THR A 6 -5.473 14.132 1.600 1.00 0.00 C ATOM 80 OG1 THR A 6 -6.041 13.455 2.716 1.00 0.00 O ATOM 81 CG2 THR A 6 -6.579 15.045 1.076 1.00 0.00 C ATOM 0 H THR A 6 -6.224 11.579 1.752 1.00 0.00 H new ATOM 0 HA THR A 6 -5.216 13.384 -0.424 1.00 0.00 H new ATOM 0 HB THR A 6 -4.583 14.725 1.809 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.282 14.107 3.406 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.790 15.821 1.812 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.257 15.508 0.143 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.481 14.459 0.898 1.00 0.00 H new ATOM 89 N LYS A 7 -3.399 12.202 2.059 1.00 0.00 N ATOM 90 CA LYS A 7 -2.008 11.755 2.395 1.00 0.00 C ATOM 91 C LYS A 7 -1.420 10.851 1.263 1.00 0.00 C ATOM 92 O LYS A 7 -2.113 9.995 0.753 1.00 0.00 O ATOM 93 CB LYS A 7 -2.054 10.957 3.696 1.00 0.00 C ATOM 94 CG LYS A 7 -2.642 11.837 4.802 1.00 0.00 C ATOM 95 CD LYS A 7 -1.627 11.961 5.941 1.00 0.00 C ATOM 96 CE LYS A 7 -2.177 12.917 7.000 1.00 0.00 C ATOM 97 NZ LYS A 7 -3.625 12.658 7.239 1.00 0.00 N ATOM 0 H LYS A 7 -4.056 12.202 2.839 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.371 12.633 2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.660 10.061 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.052 10.627 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.886 12.823 4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.571 11.404 5.173 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.435 10.983 6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.676 12.331 5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.622 12.796 7.930 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.035 13.948 6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.909 13.082 8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.184 13.078 6.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.794 11.632 7.269 1.00 0.00 H new ATOM 111 N PRO A 8 -0.144 11.059 0.886 1.00 0.00 N ATOM 112 CA PRO A 8 0.483 10.236 -0.166 1.00 0.00 C ATOM 113 C PRO A 8 0.571 8.766 0.270 1.00 0.00 C ATOM 114 O PRO A 8 0.498 8.461 1.444 1.00 0.00 O ATOM 115 CB PRO A 8 1.893 10.813 -0.349 1.00 0.00 C ATOM 116 CG PRO A 8 2.095 11.901 0.744 1.00 0.00 C ATOM 117 CD PRO A 8 0.740 12.107 1.444 1.00 0.00 C ATOM 0 HA PRO A 8 -0.097 10.261 -1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.644 10.029 -0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.006 11.243 -1.344 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.854 11.588 1.461 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.442 12.833 0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.836 12.008 2.525 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.343 13.103 1.249 1.00 0.00 H new ATOM 125 N ASN A 9 0.740 7.891 -0.692 1.00 0.00 N ATOM 126 CA ASN A 9 0.835 6.422 -0.375 1.00 0.00 C ATOM 127 C ASN A 9 -0.497 5.887 0.173 1.00 0.00 C ATOM 128 O ASN A 9 -0.801 4.720 0.020 1.00 0.00 O ATOM 129 CB ASN A 9 1.947 6.188 0.652 1.00 0.00 C ATOM 130 CG ASN A 9 3.138 7.097 0.337 1.00 0.00 C ATOM 131 OD1 ASN A 9 3.896 6.855 -0.587 1.00 0.00 O ATOM 132 ND2 ASN A 9 3.344 8.149 1.081 1.00 0.00 N ATOM 0 H ASN A 9 0.817 8.125 -1.682 1.00 0.00 H new ATOM 0 HA ASN A 9 1.065 5.887 -1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.577 6.392 1.657 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.259 5.144 0.633 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.135 8.763 0.888 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.714 8.357 1.855 1.00 0.00 H new ATOM 139 N GLU A 10 -1.262 6.740 0.796 1.00 0.00 N ATOM 140 CA GLU A 10 -2.572 6.289 1.340 1.00 0.00 C ATOM 141 C GLU A 10 -3.679 6.664 0.358 1.00 0.00 C ATOM 142 O GLU A 10 -4.127 7.790 0.334 1.00 0.00 O ATOM 143 CB GLU A 10 -2.821 6.977 2.682 1.00 0.00 C ATOM 144 CG GLU A 10 -1.564 6.865 3.546 1.00 0.00 C ATOM 145 CD GLU A 10 -1.962 6.879 5.022 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.314 7.956 5.478 1.00 0.00 O ATOM 147 OE2 GLU A 10 -1.894 5.813 5.612 1.00 0.00 O ATOM 0 H GLU A 10 -1.038 7.723 0.951 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.563 5.208 1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.077 8.025 2.525 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.668 6.515 3.189 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.028 5.945 3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.887 7.692 3.332 1.00 0.00 H new ATOM 154 N GLN A 11 -4.090 5.707 -0.435 1.00 0.00 N ATOM 155 CA GLN A 11 -5.164 5.984 -1.436 1.00 0.00 C ATOM 156 C GLN A 11 -6.241 4.908 -1.349 1.00 0.00 C ATOM 157 O GLN A 11 -6.032 3.862 -0.772 1.00 0.00 O ATOM 158 CB GLN A 11 -4.560 5.995 -2.838 1.00 0.00 C ATOM 159 CG GLN A 11 -5.200 7.122 -3.648 1.00 0.00 C ATOM 160 CD GLN A 11 -4.853 6.943 -5.126 1.00 0.00 C ATOM 161 OE1 GLN A 11 -4.308 5.933 -5.528 1.00 0.00 O ATOM 162 NE2 GLN A 11 -5.149 7.893 -5.967 1.00 0.00 N ATOM 0 H GLN A 11 -3.731 4.752 -0.433 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.612 6.955 -1.226 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.481 6.138 -2.782 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.729 5.036 -3.328 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.282 7.113 -3.513 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.842 8.089 -3.293 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.606 8.743 -5.636 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.924 7.787 -6.956 1.00 0.00 H new ATOM 171 N TRP A 12 -7.367 5.179 -1.931 1.00 0.00 N ATOM 172 CA TRP A 12 -8.472 4.187 -1.873 1.00 0.00 C ATOM 173 C TRP A 12 -8.034 2.833 -2.411 1.00 0.00 C ATOM 174 O TRP A 12 -7.296 2.746 -3.373 1.00 0.00 O ATOM 175 CB TRP A 12 -9.635 4.673 -2.716 1.00 0.00 C ATOM 176 CG TRP A 12 -10.723 3.596 -2.706 1.00 0.00 C ATOM 177 CD1 TRP A 12 -10.945 2.730 -3.693 1.00 0.00 C ATOM 178 CD2 TRP A 12 -11.574 3.416 -1.727 1.00 0.00 C ATOM 179 NE1 TRP A 12 -11.998 2.015 -3.253 1.00 0.00 N ATOM 180 CE2 TRP A 12 -12.458 2.394 -2.012 1.00 0.00 C ATOM 181 CE3 TRP A 12 -11.652 4.085 -0.525 1.00 0.00 C ATOM 182 CZ2 TRP A 12 -13.426 2.051 -1.097 1.00 0.00 C ATOM 183 CZ3 TRP A 12 -12.617 3.740 0.395 1.00 0.00 C ATOM 184 CH2 TRP A 12 -13.507 2.722 0.111 1.00 0.00 C ATOM 0 H TRP A 12 -7.573 6.037 -2.442 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.763 4.079 -0.828 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -10.025 5.610 -2.319 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.307 4.871 -3.736 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.408 2.626 -4.624 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.418 1.258 -3.792 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.956 4.881 -0.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.123 1.257 -1.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.678 4.264 1.337 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.265 2.450 0.831 1.00 0.00 H new ATOM 195 N THR A 13 -8.500 1.800 -1.771 1.00 0.00 N ATOM 196 CA THR A 13 -8.164 0.438 -2.247 1.00 0.00 C ATOM 197 C THR A 13 -9.325 -0.511 -1.941 1.00 0.00 C ATOM 198 O THR A 13 -9.723 -0.667 -0.805 1.00 0.00 O ATOM 199 CB THR A 13 -6.889 -0.058 -1.556 1.00 0.00 C ATOM 200 OG1 THR A 13 -6.971 -1.478 -1.623 1.00 0.00 O ATOM 201 CG2 THR A 13 -6.884 0.274 -0.067 1.00 0.00 C ATOM 0 H THR A 13 -9.095 1.842 -0.944 1.00 0.00 H new ATOM 0 HA THR A 13 -7.994 0.465 -3.323 1.00 0.00 H new ATOM 0 HB THR A 13 -6.015 0.392 -2.027 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.116 -1.869 -1.345 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.963 -0.095 0.385 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.946 1.354 0.065 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.740 -0.200 0.414 1.00 0.00 H new ATOM 209 N LYS A 14 -9.851 -1.117 -2.964 1.00 0.00 N ATOM 210 CA LYS A 14 -10.987 -2.052 -2.744 1.00 0.00 C ATOM 211 C LYS A 14 -10.490 -3.301 -2.004 1.00 0.00 C ATOM 212 O LYS A 14 -11.270 -4.068 -1.479 1.00 0.00 O ATOM 213 CB LYS A 14 -11.588 -2.452 -4.098 1.00 0.00 C ATOM 214 CG LYS A 14 -12.304 -1.246 -4.742 1.00 0.00 C ATOM 215 CD LYS A 14 -11.318 -0.468 -5.623 1.00 0.00 C ATOM 216 CE LYS A 14 -12.066 0.666 -6.327 1.00 0.00 C ATOM 217 NZ LYS A 14 -11.155 1.394 -7.255 1.00 0.00 N ATOM 0 H LYS A 14 -9.549 -1.009 -3.932 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.752 -1.562 -2.142 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.801 -2.813 -4.761 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -12.293 -3.273 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -13.148 -1.589 -5.340 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -12.707 -0.594 -3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.508 -0.064 -5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.864 -1.133 -6.358 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -12.913 0.262 -6.882 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.470 1.357 -5.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.678 2.160 -7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.361 1.796 -6.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.790 0.734 -7.971 1.00 0.00 H new ATOM 231 N CYS A 15 -9.194 -3.474 -1.982 1.00 0.00 N ATOM 232 CA CYS A 15 -8.623 -4.657 -1.273 1.00 0.00 C ATOM 233 C CYS A 15 -7.286 -4.289 -0.621 1.00 0.00 C ATOM 234 O CYS A 15 -6.261 -4.261 -1.273 1.00 0.00 O ATOM 235 CB CYS A 15 -8.400 -5.785 -2.274 1.00 0.00 C ATOM 236 SG CYS A 15 -7.072 -6.960 -1.910 1.00 0.00 S ATOM 0 H CYS A 15 -8.512 -2.854 -2.420 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.320 -4.978 -0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.331 -6.345 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.199 -5.338 -3.248 1.00 0.00 H new ATOM 241 N GLY A 16 -7.323 -4.013 0.653 1.00 0.00 N ATOM 242 CA GLY A 16 -6.063 -3.651 1.360 1.00 0.00 C ATOM 243 C GLY A 16 -5.423 -4.897 1.977 1.00 0.00 C ATOM 244 O GLY A 16 -5.441 -5.962 1.393 1.00 0.00 O ATOM 0 H GLY A 16 -8.163 -4.022 1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.368 -3.184 0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.273 -2.918 2.139 1.00 0.00 H new ATOM 248 N GLY A 17 -4.875 -4.737 3.152 1.00 0.00 N ATOM 249 CA GLY A 17 -4.238 -5.903 3.827 1.00 0.00 C ATOM 250 C GLY A 17 -2.763 -6.013 3.444 1.00 0.00 C ATOM 251 O GLY A 17 -1.935 -5.260 3.920 1.00 0.00 O ATOM 0 H GLY A 17 -4.841 -3.858 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.331 -5.798 4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.760 -6.819 3.550 1.00 0.00 H new ATOM 255 N CYS A 18 -2.465 -6.954 2.591 1.00 0.00 N ATOM 256 CA CYS A 18 -1.050 -7.139 2.167 1.00 0.00 C ATOM 257 C CYS A 18 -0.712 -6.191 1.013 1.00 0.00 C ATOM 258 O CYS A 18 -1.590 -5.610 0.405 1.00 0.00 O ATOM 259 CB CYS A 18 -0.859 -8.582 1.716 1.00 0.00 C ATOM 260 SG CYS A 18 -0.759 -9.848 3.004 1.00 0.00 S ATOM 0 H CYS A 18 -3.135 -7.598 2.172 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.388 -6.916 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.685 -8.840 1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.054 -8.632 1.123 1.00 0.00 H new ATOM 265 N GLU A 19 0.556 -6.057 0.735 1.00 0.00 N ATOM 266 CA GLU A 19 0.968 -5.153 -0.379 1.00 0.00 C ATOM 267 C GLU A 19 2.353 -5.551 -0.899 1.00 0.00 C ATOM 268 O GLU A 19 2.868 -6.600 -0.565 1.00 0.00 O ATOM 269 CB GLU A 19 1.009 -3.714 0.135 1.00 0.00 C ATOM 270 CG GLU A 19 0.434 -2.783 -0.936 1.00 0.00 C ATOM 271 CD GLU A 19 -1.091 -2.900 -0.943 1.00 0.00 C ATOM 272 OE1 GLU A 19 -1.674 -2.445 0.029 1.00 0.00 O ATOM 273 OE2 GLU A 19 -1.589 -3.437 -1.919 1.00 0.00 O ATOM 0 H GLU A 19 1.318 -6.528 1.224 1.00 0.00 H new ATOM 0 HA GLU A 19 0.249 -5.236 -1.194 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.434 -3.627 1.057 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.034 -3.428 0.371 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.730 -1.753 -0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.835 -3.045 -1.915 1.00 0.00 H new ATOM 280 N GLY A 20 2.925 -4.706 -1.711 1.00 0.00 N ATOM 281 CA GLY A 20 4.270 -5.019 -2.263 1.00 0.00 C ATOM 282 C GLY A 20 5.371 -4.495 -1.343 1.00 0.00 C ATOM 283 O GLY A 20 5.105 -3.817 -0.370 1.00 0.00 O ATOM 0 H GLY A 20 2.522 -3.819 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.375 -6.097 -2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.374 -4.574 -3.252 1.00 0.00 H new ATOM 287 N THR A 21 6.588 -4.826 -1.677 1.00 0.00 N ATOM 288 CA THR A 21 7.739 -4.359 -0.855 1.00 0.00 C ATOM 289 C THR A 21 8.856 -3.876 -1.782 1.00 0.00 C ATOM 290 O THR A 21 8.742 -3.967 -2.987 1.00 0.00 O ATOM 291 CB THR A 21 8.251 -5.519 0.004 1.00 0.00 C ATOM 292 OG1 THR A 21 8.787 -6.453 -0.929 1.00 0.00 O ATOM 293 CG2 THR A 21 7.103 -6.254 0.694 1.00 0.00 C ATOM 0 H THR A 21 6.835 -5.400 -2.484 1.00 0.00 H new ATOM 0 HA THR A 21 7.423 -3.541 -0.208 1.00 0.00 H new ATOM 0 HB THR A 21 8.948 -5.146 0.755 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.139 -7.231 -0.448 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.503 -7.071 1.295 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.562 -5.561 1.338 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.424 -6.656 -0.058 1.00 0.00 H new ATOM 301 N CYS A 22 9.912 -3.375 -1.209 1.00 0.00 N ATOM 302 CA CYS A 22 11.031 -2.896 -2.064 1.00 0.00 C ATOM 303 C CYS A 22 11.766 -4.098 -2.650 1.00 0.00 C ATOM 304 O CYS A 22 12.800 -3.961 -3.272 1.00 0.00 O ATOM 305 CB CYS A 22 11.991 -2.060 -1.222 1.00 0.00 C ATOM 306 SG CYS A 22 13.009 -0.846 -2.084 1.00 0.00 S ATOM 0 H CYS A 22 10.049 -3.277 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 22 10.639 -2.282 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.407 -1.534 -0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 22 12.656 -2.742 -0.692 1.00 0.00 H new ATOM 311 N ALA A 23 11.206 -5.257 -2.429 1.00 0.00 N ATOM 312 CA ALA A 23 11.839 -6.498 -2.956 1.00 0.00 C ATOM 313 C ALA A 23 10.768 -7.467 -3.483 1.00 0.00 C ATOM 314 O ALA A 23 11.084 -8.518 -4.003 1.00 0.00 O ATOM 315 CB ALA A 23 12.618 -7.167 -1.828 1.00 0.00 C ATOM 0 H ALA A 23 10.340 -5.397 -1.908 1.00 0.00 H new ATOM 0 HA ALA A 23 12.508 -6.240 -3.777 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.087 -8.078 -2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.387 -6.486 -1.463 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.938 -7.416 -1.014 1.00 0.00 H new ATOM 321 N GLN A 24 9.523 -7.093 -3.334 1.00 0.00 N ATOM 322 CA GLN A 24 8.426 -7.984 -3.818 1.00 0.00 C ATOM 323 C GLN A 24 7.199 -7.147 -4.192 1.00 0.00 C ATOM 324 O GLN A 24 6.339 -6.904 -3.371 1.00 0.00 O ATOM 325 CB GLN A 24 8.049 -8.969 -2.709 1.00 0.00 C ATOM 326 CG GLN A 24 9.228 -9.911 -2.445 1.00 0.00 C ATOM 327 CD GLN A 24 8.744 -11.106 -1.620 1.00 0.00 C ATOM 328 OE1 GLN A 24 7.510 -11.122 -1.196 1.00 0.00 O flip ATOM 329 NE2 GLN A 24 9.483 -12.031 -1.354 1.00 0.00 N flip ATOM 0 H GLN A 24 9.221 -6.219 -2.903 1.00 0.00 H new ATOM 0 HA GLN A 24 8.768 -8.530 -4.697 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.790 -8.428 -1.799 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.169 -9.542 -3.000 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.653 -10.254 -3.388 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.019 -9.383 -1.912 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.448 -12.023 -1.683 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.139 -12.816 -0.801 1.00 0.00 H new ATOM 338 N LYS A 25 7.152 -6.723 -5.425 1.00 0.00 N ATOM 339 CA LYS A 25 5.992 -5.896 -5.881 1.00 0.00 C ATOM 340 C LYS A 25 4.677 -6.482 -5.337 1.00 0.00 C ATOM 341 O LYS A 25 3.725 -5.765 -5.108 1.00 0.00 O ATOM 342 CB LYS A 25 5.975 -5.885 -7.418 1.00 0.00 C ATOM 343 CG LYS A 25 5.380 -4.561 -7.935 1.00 0.00 C ATOM 344 CD LYS A 25 3.890 -4.476 -7.577 1.00 0.00 C ATOM 345 CE LYS A 25 3.131 -3.801 -8.723 1.00 0.00 C ATOM 346 NZ LYS A 25 1.678 -3.735 -8.413 1.00 0.00 N ATOM 0 H LYS A 25 7.860 -6.910 -6.135 1.00 0.00 H new ATOM 0 HA LYS A 25 6.091 -4.878 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.988 -6.011 -7.801 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.388 -6.725 -7.788 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.915 -3.718 -7.498 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.507 -4.494 -9.016 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.490 -5.474 -7.399 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.758 -3.910 -6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.521 -2.796 -8.884 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.287 -4.356 -9.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.136 -4.149 -9.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.485 -4.267 -7.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.396 -2.743 -8.283 1.00 0.00 H new ATOM 360 N ILE A 26 4.653 -7.778 -5.153 1.00 0.00 N ATOM 361 CA ILE A 26 3.423 -8.422 -4.603 1.00 0.00 C ATOM 362 C ILE A 26 3.812 -9.522 -3.607 1.00 0.00 C ATOM 363 O ILE A 26 4.471 -10.479 -3.960 1.00 0.00 O ATOM 364 CB ILE A 26 2.628 -9.026 -5.756 1.00 0.00 C ATOM 365 CG1 ILE A 26 2.437 -7.952 -6.829 1.00 0.00 C ATOM 366 CG2 ILE A 26 1.259 -9.496 -5.247 1.00 0.00 C ATOM 367 CD1 ILE A 26 1.375 -8.406 -7.826 1.00 0.00 C ATOM 0 H ILE A 26 5.425 -8.413 -5.358 1.00 0.00 H new ATOM 0 HA ILE A 26 2.817 -7.679 -4.085 1.00 0.00 H new ATOM 0 HB ILE A 26 3.163 -9.880 -6.173 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.138 -7.011 -6.367 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.379 -7.768 -7.345 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.692 -9.927 -6.072 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.398 -10.248 -4.470 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.712 -8.647 -4.836 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.241 -7.639 -8.589 1.00 0.00 H new ATOM 0 HD12 ILE A 26 1.693 -9.336 -8.298 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.432 -8.568 -7.304 1.00 0.00 H new ATOM 379 N VAL A 27 3.390 -9.359 -2.382 1.00 0.00 N ATOM 380 CA VAL A 27 3.724 -10.383 -1.352 1.00 0.00 C ATOM 381 C VAL A 27 2.548 -11.402 -1.219 1.00 0.00 C ATOM 382 O VAL A 27 1.428 -10.999 -0.976 1.00 0.00 O ATOM 383 CB VAL A 27 3.922 -9.674 -0.012 1.00 0.00 C ATOM 384 CG1 VAL A 27 2.583 -9.107 0.460 1.00 0.00 C ATOM 385 CG2 VAL A 27 4.436 -10.679 1.020 1.00 0.00 C ATOM 0 H VAL A 27 2.834 -8.570 -2.053 1.00 0.00 H new ATOM 0 HA VAL A 27 4.630 -10.916 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 27 4.644 -8.865 -0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.719 -8.600 1.415 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.208 -8.397 -0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.866 -9.919 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.578 -10.177 1.977 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.710 -11.484 1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.386 -11.093 0.683 1.00 0.00 H new ATOM 395 N PRO A 28 2.808 -12.710 -1.386 1.00 0.00 N ATOM 396 CA PRO A 28 1.731 -13.709 -1.268 1.00 0.00 C ATOM 397 C PRO A 28 1.113 -13.680 0.136 1.00 0.00 C ATOM 398 O PRO A 28 1.765 -13.320 1.096 1.00 0.00 O ATOM 399 CB PRO A 28 2.398 -15.064 -1.528 1.00 0.00 C ATOM 400 CG PRO A 28 3.913 -14.800 -1.774 1.00 0.00 C ATOM 401 CD PRO A 28 4.137 -13.279 -1.695 1.00 0.00 C ATOM 0 HA PRO A 28 0.923 -13.511 -1.972 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.258 -15.730 -0.676 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.949 -15.553 -2.392 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.518 -15.316 -1.028 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.215 -15.182 -2.749 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.863 -13.027 -0.922 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.524 -12.888 -2.636 1.00 0.00 H new ATOM 409 N CYS A 29 -0.133 -14.061 0.224 1.00 0.00 N ATOM 410 CA CYS A 29 -0.808 -14.062 1.557 1.00 0.00 C ATOM 411 C CYS A 29 -2.055 -14.950 1.519 1.00 0.00 C ATOM 412 O CYS A 29 -2.965 -14.717 0.747 1.00 0.00 O ATOM 413 CB CYS A 29 -1.209 -12.633 1.914 1.00 0.00 C ATOM 414 SG CYS A 29 0.120 -11.417 2.087 1.00 0.00 S ATOM 0 H CYS A 29 -0.709 -14.369 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.121 -14.454 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.897 -12.274 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.763 -12.663 2.852 1.00 0.00 H new ATOM 419 N THR A 30 -2.071 -15.951 2.355 1.00 0.00 N ATOM 420 CA THR A 30 -3.250 -16.865 2.382 1.00 0.00 C ATOM 421 C THR A 30 -4.521 -16.078 2.719 1.00 0.00 C ATOM 422 O THR A 30 -5.620 -16.527 2.458 1.00 0.00 O ATOM 423 CB THR A 30 -3.021 -17.945 3.443 1.00 0.00 C ATOM 424 OG1 THR A 30 -3.184 -17.273 4.689 1.00 0.00 O ATOM 425 CG2 THR A 30 -1.575 -18.438 3.437 1.00 0.00 C ATOM 0 H THR A 30 -1.327 -16.175 3.015 1.00 0.00 H new ATOM 0 HA THR A 30 -3.371 -17.326 1.402 1.00 0.00 H new ATOM 0 HB THR A 30 -3.693 -18.786 3.268 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.052 -17.909 5.423 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.448 -19.204 4.202 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.338 -18.859 2.460 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.905 -17.603 3.644 1.00 0.00 H new ATOM 433 N ARG A 31 -4.344 -14.919 3.291 1.00 0.00 N ATOM 434 CA ARG A 31 -5.533 -14.090 3.647 1.00 0.00 C ATOM 435 C ARG A 31 -6.346 -13.772 2.387 1.00 0.00 C ATOM 436 O ARG A 31 -6.159 -14.394 1.360 1.00 0.00 O ATOM 437 CB ARG A 31 -5.057 -12.789 4.297 1.00 0.00 C ATOM 438 CG ARG A 31 -4.514 -13.097 5.695 1.00 0.00 C ATOM 439 CD ARG A 31 -3.168 -12.394 5.880 1.00 0.00 C ATOM 440 NE ARG A 31 -2.640 -12.711 7.237 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.401 -12.422 7.528 1.00 0.00 C ATOM 442 NH1 ARG A 31 -1.037 -11.169 7.565 1.00 0.00 N ATOM 443 NH2 ARG A 31 -0.567 -13.396 7.771 1.00 0.00 N ATOM 0 H ARG A 31 -3.439 -14.512 3.526 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.166 -14.640 4.344 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.282 -12.325 3.686 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.880 -12.078 4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.220 -12.761 6.454 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.396 -14.173 5.823 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.464 -12.722 5.115 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.286 -11.317 5.764 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.242 -13.150 7.933 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.717 -10.434 7.368 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.073 -10.924 7.791 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.887 -14.364 7.732 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.405 -13.190 8.000 1.00 0.00 H new ATOM 457 N GLU A 32 -7.231 -12.808 2.497 1.00 0.00 N ATOM 458 CA GLU A 32 -8.071 -12.432 1.318 1.00 0.00 C ATOM 459 C GLU A 32 -7.840 -10.964 0.954 1.00 0.00 C ATOM 460 O GLU A 32 -7.067 -10.656 0.070 1.00 0.00 O ATOM 461 CB GLU A 32 -9.542 -12.642 1.671 1.00 0.00 C ATOM 462 CG GLU A 32 -9.822 -14.142 1.781 1.00 0.00 C ATOM 463 CD GLU A 32 -11.318 -14.362 2.010 1.00 0.00 C ATOM 464 OE1 GLU A 32 -11.754 -14.023 3.099 1.00 0.00 O ATOM 465 OE2 GLU A 32 -11.942 -14.856 1.085 1.00 0.00 O ATOM 0 H GLU A 32 -7.406 -12.270 3.346 1.00 0.00 H new ATOM 0 HA GLU A 32 -7.798 -13.054 0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -9.777 -12.146 2.613 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.179 -12.196 0.908 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -9.503 -14.651 0.871 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -9.250 -14.571 2.603 1.00 0.00 H new ATOM 472 N CYS A 33 -8.511 -10.093 1.655 1.00 0.00 N ATOM 473 CA CYS A 33 -8.359 -8.632 1.363 1.00 0.00 C ATOM 474 C CYS A 33 -9.068 -7.803 2.441 1.00 0.00 C ATOM 475 O CYS A 33 -10.224 -8.028 2.736 1.00 0.00 O ATOM 476 CB CYS A 33 -8.992 -8.321 0.004 1.00 0.00 C ATOM 477 SG CYS A 33 -8.027 -8.690 -1.485 1.00 0.00 S ATOM 0 H CYS A 33 -9.154 -10.323 2.413 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.299 -8.380 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -9.931 -8.871 -0.061 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.242 -7.260 -0.014 1.00 0.00 H new ATOM 482 N LYS A 34 -8.362 -6.862 3.010 1.00 0.00 N ATOM 483 CA LYS A 34 -9.001 -6.012 4.058 1.00 0.00 C ATOM 484 C LYS A 34 -10.182 -5.238 3.426 1.00 0.00 C ATOM 485 O LYS A 34 -10.221 -5.058 2.226 1.00 0.00 O ATOM 486 CB LYS A 34 -7.962 -5.027 4.597 1.00 0.00 C ATOM 487 CG LYS A 34 -7.400 -5.557 5.922 1.00 0.00 C ATOM 488 CD LYS A 34 -6.355 -4.575 6.457 1.00 0.00 C ATOM 489 CE LYS A 34 -6.977 -3.746 7.583 1.00 0.00 C ATOM 490 NZ LYS A 34 -5.998 -2.748 8.097 1.00 0.00 N ATOM 0 H LYS A 34 -7.387 -6.647 2.800 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.371 -6.631 4.875 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.157 -4.897 3.873 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.416 -4.048 4.747 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -8.204 -5.681 6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -6.951 -6.539 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.484 -5.117 6.826 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.008 -3.922 5.656 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.868 -3.235 7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -7.295 -4.402 8.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.385 -2.288 8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.107 -3.228 8.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.817 -2.031 7.366 1.00 0.00 H new ATOM 504 N PRO A 35 -11.127 -4.794 4.243 1.00 0.00 N ATOM 505 CA PRO A 35 -12.284 -4.054 3.723 1.00 0.00 C ATOM 506 C PRO A 35 -11.820 -2.798 2.935 1.00 0.00 C ATOM 507 O PRO A 35 -10.728 -2.310 3.143 1.00 0.00 O ATOM 508 CB PRO A 35 -13.089 -3.640 4.961 1.00 0.00 C ATOM 509 CG PRO A 35 -12.337 -4.189 6.210 1.00 0.00 C ATOM 510 CD PRO A 35 -11.119 -4.984 5.705 1.00 0.00 C ATOM 0 HA PRO A 35 -12.875 -4.658 3.035 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.181 -2.555 5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -14.100 -4.043 4.914 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -12.019 -3.371 6.857 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.993 -4.827 6.802 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -10.194 -4.614 6.147 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.198 -6.039 5.968 1.00 0.00 H new ATOM 518 N PRO A 36 -12.670 -2.301 2.038 1.00 0.00 N ATOM 519 CA PRO A 36 -12.339 -1.105 1.244 1.00 0.00 C ATOM 520 C PRO A 36 -12.034 0.094 2.147 1.00 0.00 C ATOM 521 O PRO A 36 -12.803 0.422 3.029 1.00 0.00 O ATOM 522 CB PRO A 36 -13.593 -0.815 0.415 1.00 0.00 C ATOM 523 CG PRO A 36 -14.641 -1.915 0.745 1.00 0.00 C ATOM 524 CD PRO A 36 -13.995 -2.883 1.748 1.00 0.00 C ATOM 0 HA PRO A 36 -11.455 -1.273 0.629 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.988 0.173 0.651 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.357 -0.818 -0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.543 -1.471 1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.940 -2.444 -0.160 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.595 -2.971 2.654 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.903 -3.884 1.328 1.00 0.00 H new ATOM 532 N ARG A 37 -10.916 0.727 1.903 1.00 0.00 N ATOM 533 CA ARG A 37 -10.542 1.916 2.734 1.00 0.00 C ATOM 534 C ARG A 37 -9.253 2.546 2.197 1.00 0.00 C ATOM 535 O ARG A 37 -8.570 1.963 1.382 1.00 0.00 O ATOM 536 CB ARG A 37 -10.312 1.478 4.188 1.00 0.00 C ATOM 537 CG ARG A 37 -10.669 2.635 5.128 1.00 0.00 C ATOM 538 CD ARG A 37 -10.438 2.199 6.577 1.00 0.00 C ATOM 539 NE ARG A 37 -9.833 3.331 7.334 1.00 0.00 N ATOM 540 CZ ARG A 37 -10.018 3.411 8.623 1.00 0.00 C ATOM 541 NH1 ARG A 37 -9.646 2.413 9.377 1.00 0.00 N ATOM 542 NH2 ARG A 37 -10.567 4.486 9.116 1.00 0.00 N ATOM 0 H ARG A 37 -10.250 0.477 1.172 1.00 0.00 H new ATOM 0 HA ARG A 37 -11.351 2.645 2.689 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.923 0.605 4.418 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.272 1.185 4.332 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -10.059 3.508 4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.709 2.927 4.985 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.381 1.901 7.035 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.780 1.331 6.608 1.00 0.00 H new ATOM 0 HE ARG A 37 -9.279 4.037 6.849 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.218 1.588 8.957 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.783 2.458 10.387 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -10.844 5.247 8.496 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -10.719 4.566 10.121 1.00 0.00 H new ATOM 556 N CYS A 38 -8.961 3.734 2.652 1.00 0.00 N ATOM 557 CA CYS A 38 -7.699 4.402 2.202 1.00 0.00 C ATOM 558 C CYS A 38 -6.491 3.635 2.758 1.00 0.00 C ATOM 559 O CYS A 38 -6.379 3.441 3.951 1.00 0.00 O ATOM 560 CB CYS A 38 -7.673 5.839 2.728 1.00 0.00 C ATOM 561 SG CYS A 38 -8.752 7.048 1.919 1.00 0.00 S ATOM 0 H CYS A 38 -9.531 4.268 3.308 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.657 4.409 1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.931 5.814 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.648 6.204 2.658 1.00 0.00 H new ATOM 566 N GLU A 39 -5.611 3.215 1.885 1.00 0.00 N ATOM 567 CA GLU A 39 -4.417 2.454 2.373 1.00 0.00 C ATOM 568 C GLU A 39 -3.355 2.330 1.271 1.00 0.00 C ATOM 569 O GLU A 39 -3.456 2.949 0.233 1.00 0.00 O ATOM 570 CB GLU A 39 -4.861 1.058 2.804 1.00 0.00 C ATOM 571 CG GLU A 39 -4.525 0.859 4.284 1.00 0.00 C ATOM 572 CD GLU A 39 -4.962 -0.542 4.718 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.725 -1.449 3.937 1.00 0.00 O ATOM 574 OE2 GLU A 39 -5.508 -0.627 5.806 1.00 0.00 O ATOM 0 H GLU A 39 -5.662 3.361 0.877 1.00 0.00 H new ATOM 0 HA GLU A 39 -3.979 2.992 3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.932 0.938 2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.361 0.301 2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.454 0.985 4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.030 1.613 4.888 1.00 0.00 H new ATOM 581 N CYS A 40 -2.354 1.526 1.532 1.00 0.00 N ATOM 582 CA CYS A 40 -1.263 1.340 0.524 1.00 0.00 C ATOM 583 C CYS A 40 -1.821 0.717 -0.762 1.00 0.00 C ATOM 584 O CYS A 40 -2.857 0.085 -0.749 1.00 0.00 O ATOM 585 CB CYS A 40 -0.195 0.419 1.114 1.00 0.00 C ATOM 586 SG CYS A 40 1.501 0.614 0.514 1.00 0.00 S ATOM 0 H CYS A 40 -2.245 0.993 2.395 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.831 2.311 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.188 0.561 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.500 -0.611 0.930 1.00 0.00 H new ATOM 591 N ILE A 41 -1.113 0.911 -1.851 1.00 0.00 N ATOM 592 CA ILE A 41 -1.584 0.346 -3.157 1.00 0.00 C ATOM 593 C ILE A 41 -0.409 -0.270 -3.930 1.00 0.00 C ATOM 594 O ILE A 41 0.454 0.436 -4.414 1.00 0.00 O ATOM 595 CB ILE A 41 -2.194 1.469 -4.003 1.00 0.00 C ATOM 596 CG1 ILE A 41 -3.247 2.224 -3.186 1.00 0.00 C ATOM 597 CG2 ILE A 41 -2.850 0.865 -5.244 1.00 0.00 C ATOM 598 CD1 ILE A 41 -2.605 3.481 -2.592 1.00 0.00 C ATOM 0 H ILE A 41 -0.237 1.432 -1.892 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.327 -0.426 -2.956 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.408 2.163 -4.302 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.092 2.495 -3.819 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.635 1.587 -2.391 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.285 1.660 -5.849 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.100 0.333 -5.829 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.633 0.170 -4.940 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.346 4.027 -2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.774 3.195 -1.947 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.238 4.117 -3.397 1.00 0.00 H new ATOM 610 N ALA A 42 -0.403 -1.569 -4.039 1.00 0.00 N ATOM 611 CA ALA A 42 0.706 -2.234 -4.786 1.00 0.00 C ATOM 612 C ALA A 42 0.503 -2.052 -6.294 1.00 0.00 C ATOM 613 O ALA A 42 1.436 -1.782 -7.021 1.00 0.00 O ATOM 614 CB ALA A 42 0.714 -3.728 -4.457 1.00 0.00 C ATOM 0 H ALA A 42 -1.108 -2.195 -3.649 1.00 0.00 H new ATOM 0 HA ALA A 42 1.655 -1.784 -4.493 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.523 -4.216 -5.001 1.00 0.00 H new ATOM 0 HB2 ALA A 42 0.863 -3.864 -3.386 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -0.238 -4.170 -4.749 1.00 0.00 H new ATOM 620 N SER A 43 -0.721 -2.194 -6.723 1.00 0.00 N ATOM 621 CA SER A 43 -1.018 -2.049 -8.178 1.00 0.00 C ATOM 622 C SER A 43 -0.516 -0.701 -8.700 1.00 0.00 C ATOM 623 O SER A 43 -0.537 -0.453 -9.890 1.00 0.00 O ATOM 624 CB SER A 43 -2.528 -2.145 -8.388 1.00 0.00 C ATOM 625 OG SER A 43 -2.966 -0.795 -8.381 1.00 0.00 O ATOM 0 H SER A 43 -1.526 -2.403 -6.133 1.00 0.00 H new ATOM 0 HA SER A 43 -0.510 -2.843 -8.725 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.769 -2.637 -9.330 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.005 -2.723 -7.596 1.00 0.00 H new ATOM 0 HG SER A 43 -3.937 -0.765 -8.513 1.00 0.00 H new ATOM 631 N ALA A 44 -0.072 0.138 -7.801 1.00 0.00 N ATOM 632 CA ALA A 44 0.433 1.479 -8.235 1.00 0.00 C ATOM 633 C ALA A 44 1.962 1.511 -8.200 1.00 0.00 C ATOM 634 O ALA A 44 2.594 2.000 -9.116 1.00 0.00 O ATOM 635 CB ALA A 44 -0.115 2.541 -7.293 1.00 0.00 C ATOM 0 H ALA A 44 -0.036 -0.041 -6.798 1.00 0.00 H new ATOM 0 HA ALA A 44 0.102 1.673 -9.255 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.247 3.522 -7.601 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.204 2.530 -7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.219 2.333 -6.277 1.00 0.00 H new ATOM 641 N GLY A 45 2.523 0.985 -7.141 1.00 0.00 N ATOM 642 CA GLY A 45 4.015 0.975 -7.024 1.00 0.00 C ATOM 643 C GLY A 45 4.458 1.394 -5.616 1.00 0.00 C ATOM 644 O GLY A 45 5.614 1.699 -5.395 1.00 0.00 O ATOM 0 H GLY A 45 2.020 0.566 -6.359 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.394 -0.022 -7.247 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.446 1.652 -7.761 1.00 0.00 H new ATOM 648 N PHE A 46 3.534 1.408 -4.695 1.00 0.00 N ATOM 649 CA PHE A 46 3.905 1.796 -3.301 1.00 0.00 C ATOM 650 C PHE A 46 4.422 0.562 -2.550 1.00 0.00 C ATOM 651 O PHE A 46 3.771 -0.463 -2.526 1.00 0.00 O ATOM 652 CB PHE A 46 2.676 2.353 -2.587 1.00 0.00 C ATOM 653 CG PHE A 46 2.265 3.678 -3.237 1.00 0.00 C ATOM 654 CD1 PHE A 46 2.871 4.866 -2.859 1.00 0.00 C ATOM 655 CD2 PHE A 46 1.282 3.708 -4.208 1.00 0.00 C ATOM 656 CE1 PHE A 46 2.493 6.059 -3.446 1.00 0.00 C ATOM 657 CE2 PHE A 46 0.909 4.904 -4.792 1.00 0.00 C ATOM 658 CZ PHE A 46 1.516 6.075 -4.411 1.00 0.00 C ATOM 0 H PHE A 46 2.553 1.172 -4.841 1.00 0.00 H new ATOM 0 HA PHE A 46 4.685 2.557 -3.327 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.855 1.638 -2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.894 2.506 -1.530 1.00 0.00 H new ATOM 0 HD1 PHE A 46 3.642 4.859 -2.103 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.802 2.790 -4.513 1.00 0.00 H new ATOM 0 HE1 PHE A 46 2.967 6.981 -3.145 1.00 0.00 H new ATOM 0 HE2 PHE A 46 0.139 4.917 -5.549 1.00 0.00 H new ATOM 0 HZ PHE A 46 1.225 7.008 -4.870 1.00 0.00 H new ATOM 668 N VAL A 47 5.582 0.692 -1.948 1.00 0.00 N ATOM 669 CA VAL A 47 6.166 -0.476 -1.206 1.00 0.00 C ATOM 670 C VAL A 47 6.140 -0.233 0.300 1.00 0.00 C ATOM 671 O VAL A 47 5.859 0.858 0.753 1.00 0.00 O ATOM 672 CB VAL A 47 7.609 -0.679 -1.653 1.00 0.00 C ATOM 673 CG1 VAL A 47 7.622 -1.050 -3.132 1.00 0.00 C ATOM 674 CG2 VAL A 47 8.385 0.622 -1.452 1.00 0.00 C ATOM 0 H VAL A 47 6.144 1.543 -1.937 1.00 0.00 H new ATOM 0 HA VAL A 47 5.570 -1.362 -1.426 1.00 0.00 H new ATOM 0 HB VAL A 47 8.071 -1.474 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.651 -1.197 -3.461 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.058 -1.971 -3.281 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.167 -0.248 -3.712 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.418 0.482 -1.770 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.927 1.414 -2.044 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.364 0.899 -0.398 1.00 0.00 H new ATOM 684 N ARG A 48 6.441 -1.266 1.042 1.00 0.00 N ATOM 685 CA ARG A 48 6.447 -1.133 2.525 1.00 0.00 C ATOM 686 C ARG A 48 7.884 -0.990 3.037 1.00 0.00 C ATOM 687 O ARG A 48 8.736 -1.804 2.740 1.00 0.00 O ATOM 688 CB ARG A 48 5.815 -2.383 3.143 1.00 0.00 C ATOM 689 CG ARG A 48 4.370 -2.526 2.644 1.00 0.00 C ATOM 690 CD ARG A 48 3.434 -1.717 3.547 1.00 0.00 C ATOM 691 NE ARG A 48 2.892 -2.612 4.609 1.00 0.00 N ATOM 692 CZ ARG A 48 3.703 -3.104 5.508 1.00 0.00 C ATOM 693 NH1 ARG A 48 4.085 -2.340 6.494 1.00 0.00 N ATOM 694 NH2 ARG A 48 4.102 -4.339 5.389 1.00 0.00 N ATOM 0 H ARG A 48 6.682 -2.191 0.686 1.00 0.00 H new ATOM 0 HA ARG A 48 5.879 -0.247 2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 48 6.393 -3.267 2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 48 5.830 -2.311 4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 48 4.293 -2.175 1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 48 4.076 -3.576 2.645 1.00 0.00 H new ATOM 0 HD2 ARG A 48 3.972 -0.883 3.996 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.619 -1.292 2.961 1.00 0.00 H new ATOM 0 HE ARG A 48 1.898 -2.838 4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.751 -1.378 6.553 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.718 -2.705 7.206 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.781 -4.905 4.603 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.735 -4.739 6.081 1.00 0.00 H new ATOM 708 N ASP A 49 8.122 0.045 3.793 1.00 0.00 N ATOM 709 CA ASP A 49 9.496 0.252 4.336 1.00 0.00 C ATOM 710 C ASP A 49 9.689 -0.581 5.601 1.00 0.00 C ATOM 711 O ASP A 49 8.753 -0.813 6.342 1.00 0.00 O ATOM 712 CB ASP A 49 9.687 1.725 4.673 1.00 0.00 C ATOM 713 CG ASP A 49 11.173 2.073 4.590 1.00 0.00 C ATOM 714 OD1 ASP A 49 11.821 1.924 5.615 1.00 0.00 O ATOM 715 OD2 ASP A 49 11.579 2.464 3.509 1.00 0.00 O ATOM 0 H ASP A 49 7.434 0.750 4.057 1.00 0.00 H new ATOM 0 HA ASP A 49 10.226 -0.057 3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.117 2.345 3.981 1.00 0.00 H new ATOM 0 HB3 ASP A 49 9.308 1.933 5.674 1.00 0.00 H new ATOM 720 N ALA A 50 10.905 -1.003 5.825 1.00 0.00 N ATOM 721 CA ALA A 50 11.187 -1.825 7.033 1.00 0.00 C ATOM 722 C ALA A 50 10.510 -1.202 8.250 1.00 0.00 C ATOM 723 O ALA A 50 10.176 -1.882 9.198 1.00 0.00 O ATOM 724 CB ALA A 50 12.697 -1.882 7.260 1.00 0.00 C ATOM 0 H ALA A 50 11.709 -0.815 5.227 1.00 0.00 H new ATOM 0 HA ALA A 50 10.799 -2.833 6.886 1.00 0.00 H new ATOM 0 HB1 ALA A 50 12.910 -2.483 8.144 1.00 0.00 H new ATOM 0 HB2 ALA A 50 13.179 -2.331 6.391 1.00 0.00 H new ATOM 0 HB3 ALA A 50 13.081 -0.873 7.407 1.00 0.00 H new ATOM 730 N GLN A 51 10.326 0.085 8.193 1.00 0.00 N ATOM 731 CA GLN A 51 9.665 0.779 9.333 1.00 0.00 C ATOM 732 C GLN A 51 8.148 0.614 9.228 1.00 0.00 C ATOM 733 O GLN A 51 7.394 1.393 9.776 1.00 0.00 O ATOM 734 CB GLN A 51 10.020 2.265 9.288 1.00 0.00 C ATOM 735 CG GLN A 51 11.490 2.441 9.669 1.00 0.00 C ATOM 736 CD GLN A 51 11.657 2.201 11.171 1.00 0.00 C ATOM 737 OE1 GLN A 51 12.091 1.152 11.599 1.00 0.00 O ATOM 738 NE2 GLN A 51 11.320 3.148 12.003 1.00 0.00 N ATOM 0 H GLN A 51 10.601 0.684 7.414 1.00 0.00 H new ATOM 0 HA GLN A 51 10.008 0.346 10.272 1.00 0.00 H new ATOM 0 HB2 GLN A 51 9.840 2.664 8.290 1.00 0.00 H new ATOM 0 HB3 GLN A 51 9.384 2.824 9.974 1.00 0.00 H new ATOM 0 HG2 GLN A 51 12.109 1.742 9.107 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.827 3.445 9.410 1.00 0.00 H new ATOM 0 HE21 GLN A 51 10.955 4.032 11.649 1.00 0.00 H new ATOM 0 HE22 GLN A 51 11.422 3.004 13.008 1.00 0.00 H new ATOM 747 N GLY A 52 7.734 -0.403 8.520 1.00 0.00 N ATOM 748 CA GLY A 52 6.274 -0.634 8.360 1.00 0.00 C ATOM 749 C GLY A 52 5.605 0.631 7.826 1.00 0.00 C ATOM 750 O GLY A 52 4.495 0.954 8.202 1.00 0.00 O ATOM 0 H GLY A 52 8.339 -1.077 8.051 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.101 -1.464 7.676 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.834 -0.913 9.317 1.00 0.00 H new ATOM 754 N ASN A 53 6.305 1.319 6.955 1.00 0.00 N ATOM 755 CA ASN A 53 5.739 2.586 6.377 1.00 0.00 C ATOM 756 C ASN A 53 5.558 2.457 4.862 1.00 0.00 C ATOM 757 O ASN A 53 6.505 2.225 4.138 1.00 0.00 O ATOM 758 CB ASN A 53 6.699 3.736 6.672 1.00 0.00 C ATOM 759 CG ASN A 53 6.529 4.178 8.126 1.00 0.00 C ATOM 760 OD1 ASN A 53 7.336 3.698 9.031 1.00 0.00 O flip ATOM 761 ND2 ASN A 53 5.660 4.963 8.451 1.00 0.00 N flip ATOM 0 H ASN A 53 7.234 1.064 6.620 1.00 0.00 H new ATOM 0 HA ASN A 53 4.766 2.777 6.829 1.00 0.00 H new ATOM 0 HB2 ASN A 53 7.727 3.421 6.494 1.00 0.00 H new ATOM 0 HB3 ASN A 53 6.501 4.571 6.001 1.00 0.00 H new ATOM 0 HD21 ASN A 53 5.026 5.342 7.748 1.00 0.00 H new ATOM 0 HD22 ASN A 53 5.565 5.243 9.427 1.00 0.00 H new ATOM 768 N CYS A 54 4.343 2.622 4.413 1.00 0.00 N ATOM 769 CA CYS A 54 4.081 2.516 2.946 1.00 0.00 C ATOM 770 C CYS A 54 4.614 3.760 2.227 1.00 0.00 C ATOM 771 O CYS A 54 4.182 4.864 2.495 1.00 0.00 O ATOM 772 CB CYS A 54 2.576 2.395 2.713 1.00 0.00 C ATOM 773 SG CYS A 54 1.987 2.512 1.006 1.00 0.00 S ATOM 0 H CYS A 54 3.527 2.824 4.991 1.00 0.00 H new ATOM 0 HA CYS A 54 4.587 1.635 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.248 1.438 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.081 3.173 3.294 1.00 0.00 H new ATOM 778 N ILE A 55 5.541 3.553 1.328 1.00 0.00 N ATOM 779 CA ILE A 55 6.116 4.717 0.586 1.00 0.00 C ATOM 780 C ILE A 55 6.383 4.347 -0.876 1.00 0.00 C ATOM 781 O ILE A 55 6.528 3.190 -1.213 1.00 0.00 O ATOM 782 CB ILE A 55 7.428 5.138 1.258 1.00 0.00 C ATOM 783 CG1 ILE A 55 8.418 3.966 1.228 1.00 0.00 C ATOM 784 CG2 ILE A 55 7.146 5.522 2.710 1.00 0.00 C ATOM 785 CD1 ILE A 55 9.702 4.373 1.954 1.00 0.00 C ATOM 0 H ILE A 55 5.922 2.641 1.077 1.00 0.00 H new ATOM 0 HA ILE A 55 5.403 5.541 0.608 1.00 0.00 H new ATOM 0 HB ILE A 55 7.855 5.988 0.726 1.00 0.00 H new ATOM 0 HG12 ILE A 55 7.978 3.090 1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 55 8.641 3.689 0.198 1.00 0.00 H new ATOM 0 HG21 ILE A 55 8.075 5.823 3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 55 6.439 6.351 2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 55 6.723 4.667 3.237 1.00 0.00 H new ATOM 0 HD11 ILE A 55 10.409 3.544 1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 55 10.143 5.237 1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 55 9.470 4.629 2.988 1.00 0.00 H new ATOM 797 N LYS A 56 6.437 5.347 -1.712 1.00 0.00 N ATOM 798 CA LYS A 56 6.697 5.088 -3.163 1.00 0.00 C ATOM 799 C LYS A 56 7.866 4.110 -3.336 1.00 0.00 C ATOM 800 O LYS A 56 8.678 3.944 -2.448 1.00 0.00 O ATOM 801 CB LYS A 56 7.050 6.409 -3.860 1.00 0.00 C ATOM 802 CG LYS A 56 5.983 7.462 -3.548 1.00 0.00 C ATOM 803 CD LYS A 56 5.291 7.873 -4.849 1.00 0.00 C ATOM 804 CE LYS A 56 4.255 8.958 -4.546 1.00 0.00 C ATOM 805 NZ LYS A 56 2.963 8.649 -5.220 1.00 0.00 N ATOM 0 H LYS A 56 6.314 6.327 -1.459 1.00 0.00 H new ATOM 0 HA LYS A 56 5.800 4.654 -3.604 1.00 0.00 H new ATOM 0 HB2 LYS A 56 8.027 6.758 -3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 56 7.118 6.255 -4.937 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.253 7.061 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.439 8.331 -3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 56 6.025 8.244 -5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.808 7.010 -5.307 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.102 9.032 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.625 9.926 -4.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 2.197 9.188 -4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.024 8.912 -6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.764 7.631 -5.140 1.00 0.00 H new ATOM 819 N PHE A 57 7.922 3.483 -4.484 1.00 0.00 N ATOM 820 CA PHE A 57 9.033 2.520 -4.745 1.00 0.00 C ATOM 821 C PHE A 57 10.365 3.271 -4.853 1.00 0.00 C ATOM 822 O PHE A 57 11.395 2.776 -4.443 1.00 0.00 O ATOM 823 CB PHE A 57 8.759 1.788 -6.058 1.00 0.00 C ATOM 824 CG PHE A 57 8.993 0.287 -5.870 1.00 0.00 C ATOM 825 CD1 PHE A 57 10.243 -0.191 -5.523 1.00 0.00 C ATOM 826 CD2 PHE A 57 7.954 -0.614 -6.047 1.00 0.00 C ATOM 827 CE1 PHE A 57 10.453 -1.545 -5.356 1.00 0.00 C ATOM 828 CE2 PHE A 57 8.168 -1.967 -5.878 1.00 0.00 C ATOM 829 CZ PHE A 57 9.415 -2.431 -5.533 1.00 0.00 C ATOM 0 H PHE A 57 7.252 3.595 -5.245 1.00 0.00 H new ATOM 0 HA PHE A 57 9.092 1.806 -3.923 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.733 1.969 -6.379 1.00 0.00 H new ATOM 0 HB3 PHE A 57 9.411 2.172 -6.843 1.00 0.00 H new ATOM 0 HD1 PHE A 57 11.061 0.500 -5.382 1.00 0.00 H new ATOM 0 HD2 PHE A 57 6.972 -0.255 -6.319 1.00 0.00 H new ATOM 0 HE1 PHE A 57 11.433 -1.910 -5.086 1.00 0.00 H new ATOM 0 HE2 PHE A 57 7.354 -2.663 -6.017 1.00 0.00 H new ATOM 0 HZ PHE A 57 9.580 -3.490 -5.401 1.00 0.00 H new ATOM 839 N GLU A 58 10.313 4.453 -5.407 1.00 0.00 N ATOM 840 CA GLU A 58 11.566 5.252 -5.555 1.00 0.00 C ATOM 841 C GLU A 58 11.995 5.827 -4.202 1.00 0.00 C ATOM 842 O GLU A 58 13.151 6.141 -3.997 1.00 0.00 O ATOM 843 CB GLU A 58 11.318 6.396 -6.538 1.00 0.00 C ATOM 844 CG GLU A 58 10.540 5.864 -7.742 1.00 0.00 C ATOM 845 CD GLU A 58 11.013 6.582 -9.007 1.00 0.00 C ATOM 846 OE1 GLU A 58 10.980 7.801 -8.980 1.00 0.00 O ATOM 847 OE2 GLU A 58 11.380 5.871 -9.927 1.00 0.00 O ATOM 0 H GLU A 58 9.466 4.897 -5.761 1.00 0.00 H new ATOM 0 HA GLU A 58 12.359 4.604 -5.928 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.758 7.194 -6.052 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.266 6.824 -6.863 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.692 4.789 -7.842 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.471 6.023 -7.598 1.00 0.00 H new ATOM 854 N ASP A 59 11.054 5.956 -3.307 1.00 0.00 N ATOM 855 CA ASP A 59 11.393 6.509 -1.964 1.00 0.00 C ATOM 856 C ASP A 59 12.249 5.505 -1.188 1.00 0.00 C ATOM 857 O ASP A 59 12.533 5.695 -0.021 1.00 0.00 O ATOM 858 CB ASP A 59 10.101 6.779 -1.194 1.00 0.00 C ATOM 859 CG ASP A 59 9.465 8.071 -1.711 1.00 0.00 C ATOM 860 OD1 ASP A 59 9.893 8.500 -2.771 1.00 0.00 O ATOM 861 OD2 ASP A 59 8.587 8.557 -1.018 1.00 0.00 O ATOM 0 H ASP A 59 10.075 5.706 -3.444 1.00 0.00 H new ATOM 0 HA ASP A 59 11.953 7.436 -2.084 1.00 0.00 H new ATOM 0 HB2 ASP A 59 9.410 5.945 -1.317 1.00 0.00 H new ATOM 0 HB3 ASP A 59 10.311 6.865 -0.128 1.00 0.00 H new ATOM 866 N CYS A 60 12.644 4.457 -1.856 1.00 0.00 N ATOM 867 CA CYS A 60 13.480 3.423 -1.179 1.00 0.00 C ATOM 868 C CYS A 60 14.943 3.917 -1.072 1.00 0.00 C ATOM 869 O CYS A 60 15.361 4.766 -1.835 1.00 0.00 O ATOM 870 CB CYS A 60 13.428 2.144 -2.013 1.00 0.00 C ATOM 871 SG CYS A 60 12.185 0.917 -1.559 1.00 0.00 S ATOM 0 H CYS A 60 12.427 4.271 -2.835 1.00 0.00 H new ATOM 0 HA CYS A 60 13.101 3.234 -0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 60 13.262 2.425 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.407 1.668 -1.964 1.00 0.00 H new