USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ -143:sc= -0.0251 (180deg=-0.275) USER MOD Single : A 11 SER OG : rot -92:sc= 1.25 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.177 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.77 X(o=-0.77,f=-0.31) USER MOD Single : A 40 CYS SG : rot 180:sc= -3.39! USER MOD Single : A 41 HIS : no HD1:sc= -1.45 X(o=-1.4,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 6.133 -16.719 -22.973 1.00 0.00 N ATOM 61 CA GLY A 4 5.028 -17.651 -23.118 1.00 0.00 C ATOM 62 C GLY A 4 5.161 -18.855 -22.204 1.00 0.00 C ATOM 63 O GLY A 4 4.216 -19.217 -21.496 1.00 0.00 O ATOM 0 HA2 GLY A 4 4.092 -17.136 -22.902 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.975 -17.988 -24.153 1.00 0.00 H new ATOM 67 N ARG A 5 6.345 -19.459 -22.209 1.00 0.00 N ATOM 68 CA ARG A 5 6.641 -20.615 -21.367 1.00 0.00 C ATOM 69 C ARG A 5 6.465 -20.264 -19.891 1.00 0.00 C ATOM 70 O ARG A 5 6.020 -21.088 -19.088 1.00 0.00 O ATOM 71 CB ARG A 5 8.074 -21.106 -21.647 1.00 0.00 C ATOM 72 CG ARG A 5 8.485 -22.362 -20.882 1.00 0.00 C ATOM 73 CD ARG A 5 9.077 -22.040 -19.514 1.00 0.00 C ATOM 74 NE ARG A 5 10.309 -21.253 -19.615 1.00 0.00 N ATOM 75 CZ ARG A 5 11.098 -20.963 -18.580 1.00 0.00 C ATOM 76 NH1 ARG A 5 10.782 -21.375 -17.360 1.00 0.00 N ATOM 77 NH2 ARG A 5 12.209 -20.260 -18.765 1.00 0.00 N ATOM 0 H ARG A 5 7.125 -19.162 -22.795 1.00 0.00 H new ATOM 0 HA ARG A 5 5.942 -21.417 -21.605 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.174 -21.300 -22.715 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.771 -20.305 -21.402 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.616 -23.008 -20.756 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.215 -22.919 -21.469 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.344 -21.490 -18.923 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.284 -22.969 -18.982 1.00 0.00 H new ATOM 0 HE ARG A 5 10.580 -20.905 -20.535 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.931 -21.917 -17.209 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.390 -21.150 -16.572 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.461 -19.941 -19.700 1.00 0.00 H new ATOM 0 HH22 ARG A 5 12.811 -20.039 -17.972 1.00 0.00 H new ATOM 91 N TRP A 6 6.800 -19.030 -19.547 1.00 0.00 N ATOM 92 CA TRP A 6 6.729 -18.574 -18.168 1.00 0.00 C ATOM 93 C TRP A 6 5.298 -18.201 -17.797 1.00 0.00 C ATOM 94 O TRP A 6 4.901 -18.304 -16.638 1.00 0.00 O ATOM 95 CB TRP A 6 7.658 -17.373 -17.965 1.00 0.00 C ATOM 96 CG TRP A 6 7.707 -16.878 -16.550 1.00 0.00 C ATOM 97 CD1 TRP A 6 6.896 -15.937 -15.981 1.00 0.00 C ATOM 98 CD2 TRP A 6 8.616 -17.295 -15.527 1.00 0.00 C ATOM 99 NE1 TRP A 6 7.241 -15.751 -14.666 1.00 0.00 N ATOM 100 CE2 TRP A 6 8.294 -16.570 -14.363 1.00 0.00 C ATOM 101 CE3 TRP A 6 9.669 -18.213 -15.479 1.00 0.00 C ATOM 102 CZ2 TRP A 6 8.988 -16.735 -13.168 1.00 0.00 C ATOM 103 CZ3 TRP A 6 10.357 -18.373 -14.291 1.00 0.00 C ATOM 104 CH2 TRP A 6 10.014 -17.637 -13.151 1.00 0.00 C ATOM 0 H TRP A 6 7.125 -18.324 -20.207 1.00 0.00 H new ATOM 0 HA TRP A 6 7.051 -19.387 -17.517 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.665 -17.647 -18.279 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.332 -16.560 -18.614 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.100 -15.416 -16.492 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.786 -15.107 -14.019 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.940 -18.786 -16.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 8.725 -16.170 -12.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.173 -19.078 -14.241 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.572 -17.785 -12.238 1.00 0.00 H new ATOM 115 N LYS A 7 4.518 -17.792 -18.794 1.00 0.00 N ATOM 116 CA LYS A 7 3.163 -17.316 -18.554 1.00 0.00 C ATOM 117 C LYS A 7 2.280 -18.435 -18.013 1.00 0.00 C ATOM 118 O LYS A 7 1.242 -18.175 -17.413 1.00 0.00 O ATOM 119 CB LYS A 7 2.551 -16.732 -19.829 1.00 0.00 C ATOM 120 CG LYS A 7 1.331 -15.866 -19.557 1.00 0.00 C ATOM 121 CD LYS A 7 0.718 -15.331 -20.839 1.00 0.00 C ATOM 122 CE LYS A 7 -0.439 -14.387 -20.548 1.00 0.00 C ATOM 123 NZ LYS A 7 -1.461 -15.005 -19.660 1.00 0.00 N ATOM 0 H LYS A 7 4.802 -17.781 -19.774 1.00 0.00 H new ATOM 0 HA LYS A 7 3.219 -16.526 -17.805 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.303 -16.138 -20.348 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.271 -17.546 -20.497 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.586 -16.448 -19.014 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.614 -15.032 -18.915 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.479 -14.808 -21.418 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.367 -16.162 -21.451 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.056 -13.479 -20.081 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.908 -14.090 -21.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.409 -14.697 -19.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.397 -16.041 -19.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.291 -14.710 -18.677 1.00 0.00 H new ATOM 137 N VAL A 8 2.701 -19.675 -18.219 1.00 0.00 N ATOM 138 CA VAL A 8 2.008 -20.820 -17.643 1.00 0.00 C ATOM 139 C VAL A 8 2.072 -20.741 -16.118 1.00 0.00 C ATOM 140 O VAL A 8 1.103 -21.031 -15.418 1.00 0.00 O ATOM 141 CB VAL A 8 2.624 -22.154 -18.116 1.00 0.00 C ATOM 142 CG1 VAL A 8 1.816 -23.336 -17.602 1.00 0.00 C ATOM 143 CG2 VAL A 8 2.724 -22.192 -19.636 1.00 0.00 C ATOM 0 H VAL A 8 3.518 -19.914 -18.780 1.00 0.00 H new ATOM 0 HA VAL A 8 0.971 -20.790 -17.978 1.00 0.00 H new ATOM 0 HB VAL A 8 3.631 -22.227 -17.705 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.269 -24.265 -17.948 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.804 -23.322 -16.512 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.795 -23.269 -17.977 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.161 -23.141 -19.948 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.729 -22.091 -20.069 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.354 -21.372 -19.980 1.00 0.00 H new ATOM 153 N ARG A 9 3.215 -20.300 -15.614 1.00 0.00 N ATOM 154 CA ARG A 9 3.409 -20.146 -14.180 1.00 0.00 C ATOM 155 C ARG A 9 2.792 -18.832 -13.718 1.00 0.00 C ATOM 156 O ARG A 9 2.416 -18.682 -12.560 1.00 0.00 O ATOM 157 CB ARG A 9 4.901 -20.174 -13.834 1.00 0.00 C ATOM 158 CG ARG A 9 5.646 -21.361 -14.429 1.00 0.00 C ATOM 159 CD ARG A 9 5.043 -22.687 -13.989 1.00 0.00 C ATOM 160 NE ARG A 9 5.123 -22.876 -12.545 1.00 0.00 N ATOM 161 CZ ARG A 9 4.515 -23.858 -11.885 1.00 0.00 C ATOM 162 NH1 ARG A 9 3.762 -24.737 -12.532 1.00 0.00 N ATOM 163 NH2 ARG A 9 4.663 -23.959 -10.573 1.00 0.00 N ATOM 0 H ARG A 9 4.024 -20.042 -16.179 1.00 0.00 H new ATOM 0 HA ARG A 9 2.920 -20.975 -13.668 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.364 -19.252 -14.187 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.013 -20.193 -12.750 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.624 -21.295 -15.517 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.693 -21.321 -14.128 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.000 -22.732 -14.302 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.562 -23.504 -14.490 1.00 0.00 H new ATOM 0 HE ARG A 9 5.681 -22.213 -12.007 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.646 -24.663 -13.543 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.299 -25.487 -12.019 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.242 -23.285 -10.072 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.198 -24.711 -10.064 1.00 0.00 H new ATOM 177 N ALA A 10 2.679 -17.891 -14.650 1.00 0.00 N ATOM 178 CA ALA A 10 2.107 -16.581 -14.365 1.00 0.00 C ATOM 179 C ALA A 10 0.586 -16.594 -14.507 1.00 0.00 C ATOM 180 O ALA A 10 -0.073 -15.570 -14.337 1.00 0.00 O ATOM 181 CB ALA A 10 2.715 -15.524 -15.277 1.00 0.00 C ATOM 0 H ALA A 10 2.979 -18.014 -15.617 1.00 0.00 H new ATOM 0 HA ALA A 10 2.345 -16.333 -13.331 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.276 -14.552 -15.050 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.792 -15.482 -15.118 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.512 -15.780 -16.317 1.00 0.00 H new ATOM 187 N SER A 11 0.037 -17.750 -14.853 1.00 0.00 N ATOM 188 CA SER A 11 -1.407 -17.918 -14.923 1.00 0.00 C ATOM 189 C SER A 11 -1.875 -18.875 -13.834 1.00 0.00 C ATOM 190 O SER A 11 -2.902 -18.652 -13.193 1.00 0.00 O ATOM 191 CB SER A 11 -1.825 -18.416 -16.309 1.00 0.00 C ATOM 192 OG SER A 11 -0.970 -19.453 -16.756 1.00 0.00 O ATOM 0 H SER A 11 0.571 -18.586 -15.090 1.00 0.00 H new ATOM 0 HA SER A 11 -1.882 -16.951 -14.759 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.853 -18.777 -16.275 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.801 -17.589 -17.019 1.00 0.00 H new ATOM 0 HG SER A 11 -0.240 -19.070 -17.285 1.00 0.00 H new ATOM 198 N PHE A 12 -1.103 -19.933 -13.612 1.00 0.00 N ATOM 199 CA PHE A 12 -1.368 -20.858 -12.516 1.00 0.00 C ATOM 200 C PHE A 12 -0.702 -20.375 -11.232 1.00 0.00 C ATOM 201 O PHE A 12 -0.542 -21.134 -10.274 1.00 0.00 O ATOM 202 CB PHE A 12 -0.883 -22.270 -12.862 1.00 0.00 C ATOM 203 CG PHE A 12 -1.724 -22.960 -13.899 1.00 0.00 C ATOM 204 CD1 PHE A 12 -1.312 -23.027 -15.220 1.00 0.00 C ATOM 205 CD2 PHE A 12 -2.927 -23.549 -13.547 1.00 0.00 C ATOM 206 CE1 PHE A 12 -2.085 -23.665 -16.170 1.00 0.00 C ATOM 207 CE2 PHE A 12 -3.705 -24.188 -14.491 1.00 0.00 C ATOM 208 CZ PHE A 12 -3.283 -24.247 -15.806 1.00 0.00 C ATOM 0 H PHE A 12 -0.288 -20.172 -14.177 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.446 -20.892 -12.360 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.145 -22.214 -13.219 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.873 -22.874 -11.955 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.375 -22.575 -15.510 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.261 -23.508 -12.521 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.753 -23.709 -17.197 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.642 -24.641 -14.203 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.889 -24.747 -16.547 1.00 0.00 H new ATOM 218 N PHE A 13 -0.330 -19.097 -11.216 1.00 0.00 N ATOM 219 CA PHE A 13 0.321 -18.494 -10.057 1.00 0.00 C ATOM 220 C PHE A 13 -0.597 -18.555 -8.846 1.00 0.00 C ATOM 221 O PHE A 13 -0.135 -18.617 -7.714 1.00 0.00 O ATOM 222 CB PHE A 13 0.715 -17.038 -10.344 1.00 0.00 C ATOM 223 CG PHE A 13 -0.448 -16.082 -10.436 1.00 0.00 C ATOM 224 CD1 PHE A 13 -1.231 -16.025 -11.576 1.00 0.00 C ATOM 225 CD2 PHE A 13 -0.753 -15.237 -9.379 1.00 0.00 C ATOM 226 CE1 PHE A 13 -2.295 -15.148 -11.663 1.00 0.00 C ATOM 227 CE2 PHE A 13 -1.815 -14.358 -9.460 1.00 0.00 C ATOM 228 CZ PHE A 13 -2.587 -14.314 -10.602 1.00 0.00 C ATOM 0 H PHE A 13 -0.470 -18.457 -11.998 1.00 0.00 H new ATOM 0 HA PHE A 13 1.228 -19.060 -9.846 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.389 -16.696 -9.559 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.272 -17.003 -11.280 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.007 -16.675 -12.409 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.153 -15.267 -8.482 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.897 -15.115 -12.559 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.041 -13.705 -8.630 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.419 -13.628 -10.666 1.00 0.00 H new ATOM 238 N LYS A 14 -1.900 -18.563 -9.110 1.00 0.00 N ATOM 239 CA LYS A 14 -2.913 -18.637 -8.063 1.00 0.00 C ATOM 240 C LYS A 14 -2.726 -19.902 -7.234 1.00 0.00 C ATOM 241 O LYS A 14 -3.052 -19.946 -6.050 1.00 0.00 O ATOM 242 CB LYS A 14 -4.308 -18.644 -8.691 1.00 0.00 C ATOM 243 CG LYS A 14 -4.547 -17.501 -9.666 1.00 0.00 C ATOM 244 CD LYS A 14 -5.858 -17.667 -10.420 1.00 0.00 C ATOM 245 CE LYS A 14 -5.907 -18.992 -11.167 1.00 0.00 C ATOM 246 NZ LYS A 14 -7.107 -19.104 -12.036 1.00 0.00 N ATOM 0 H LYS A 14 -2.283 -18.518 -10.054 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.808 -17.767 -7.415 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.458 -19.590 -9.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.054 -18.595 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.557 -16.556 -9.123 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.722 -17.451 -10.377 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.691 -17.612 -9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.980 -16.845 -11.126 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.009 -19.097 -11.776 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.903 -19.812 -10.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.098 -20.022 -12.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.965 -19.030 -11.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.099 -18.338 -12.739 1.00 0.00 H new ATOM 260 N GLU A 15 -2.208 -20.930 -7.880 1.00 0.00 N ATOM 261 CA GLU A 15 -1.955 -22.195 -7.223 1.00 0.00 C ATOM 262 C GLU A 15 -0.536 -22.248 -6.666 1.00 0.00 C ATOM 263 O GLU A 15 -0.320 -22.657 -5.526 1.00 0.00 O ATOM 264 CB GLU A 15 -2.179 -23.339 -8.209 1.00 0.00 C ATOM 265 CG GLU A 15 -3.603 -23.413 -8.733 1.00 0.00 C ATOM 266 CD GLU A 15 -4.611 -23.637 -7.626 1.00 0.00 C ATOM 267 OE1 GLU A 15 -4.726 -24.787 -7.149 1.00 0.00 O ATOM 268 OE2 GLU A 15 -5.298 -22.671 -7.230 1.00 0.00 O ATOM 0 H GLU A 15 -1.953 -20.911 -8.867 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.648 -22.297 -6.388 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.496 -23.223 -9.050 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.929 -24.282 -7.723 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.843 -22.489 -9.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.679 -24.222 -9.460 1.00 0.00 H new ATOM 469 N VAL A 30 -11.374 -3.505 0.382 1.00 0.00 N ATOM 470 CA VAL A 30 -12.595 -3.220 -0.343 1.00 0.00 C ATOM 471 C VAL A 30 -13.132 -1.899 0.172 1.00 0.00 C ATOM 472 O VAL A 30 -13.737 -1.837 1.243 1.00 0.00 O ATOM 473 CB VAL A 30 -13.667 -4.310 -0.147 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.774 -4.162 -1.181 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.054 -5.700 -0.197 1.00 0.00 C ATOM 0 HA VAL A 30 -12.367 -3.184 -1.408 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.105 -4.180 0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.522 -4.940 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.242 -3.183 -1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.352 -4.257 -2.182 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.835 -6.447 -0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.577 -5.853 -1.165 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.310 -5.798 0.594 1.00 0.00 H new ATOM 485 N CYS A 31 -12.866 -0.846 -0.567 1.00 0.00 N ATOM 486 CA CYS A 31 -13.170 0.498 -0.113 1.00 0.00 C ATOM 487 C CYS A 31 -14.392 1.079 -0.809 1.00 0.00 C ATOM 488 O CYS A 31 -14.521 0.988 -2.031 1.00 0.00 O ATOM 489 CB CYS A 31 -11.952 1.386 -0.340 1.00 0.00 C ATOM 490 SG CYS A 31 -10.998 0.943 -1.809 1.00 0.00 S ATOM 0 H CYS A 31 -12.437 -0.892 -1.491 1.00 0.00 H new ATOM 0 HA CYS A 31 -13.408 0.454 0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -12.279 2.422 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -11.304 1.330 0.535 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.984 1.748 -1.927 1.00 0.00 H new ATOM 496 N VAL A 32 -15.296 1.666 -0.026 1.00 0.00 N ATOM 497 CA VAL A 32 -16.455 2.351 -0.579 1.00 0.00 C ATOM 498 C VAL A 32 -16.649 3.664 0.155 1.00 0.00 C ATOM 499 O VAL A 32 -16.116 3.852 1.250 1.00 0.00 O ATOM 500 CB VAL A 32 -17.756 1.511 -0.495 1.00 0.00 C ATOM 501 CG1 VAL A 32 -17.584 0.165 -1.182 1.00 0.00 C ATOM 502 CG2 VAL A 32 -18.197 1.323 0.946 1.00 0.00 C ATOM 0 H VAL A 32 -15.245 1.679 0.993 1.00 0.00 H new ATOM 0 HA VAL A 32 -16.258 2.520 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 32 -18.537 2.063 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -18.512 -0.403 -1.108 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -17.338 0.321 -2.232 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.779 -0.390 -0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -19.111 0.730 0.972 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -17.414 0.807 1.502 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -18.382 2.297 1.400 1.00 0.00 H new ATOM 512 N TYR A 33 -17.397 4.571 -0.436 1.00 0.00 N ATOM 513 CA TYR A 33 -17.550 5.893 0.135 1.00 0.00 C ATOM 514 C TYR A 33 -18.844 5.999 0.923 1.00 0.00 C ATOM 515 O TYR A 33 -19.944 5.981 0.366 1.00 0.00 O ATOM 516 CB TYR A 33 -17.480 6.964 -0.954 1.00 0.00 C ATOM 517 CG TYR A 33 -16.192 6.919 -1.746 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.965 7.098 -1.119 1.00 0.00 C ATOM 519 CD2 TYR A 33 -16.199 6.692 -3.116 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.784 7.046 -1.832 1.00 0.00 C ATOM 521 CE2 TYR A 33 -15.022 6.641 -3.835 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.818 6.820 -3.189 1.00 0.00 C ATOM 523 OH TYR A 33 -12.640 6.762 -3.900 1.00 0.00 O ATOM 0 H TYR A 33 -17.906 4.419 -1.307 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.725 6.061 0.827 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.323 6.838 -1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.584 7.948 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.935 7.281 -0.055 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -17.140 6.553 -3.627 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.839 7.182 -1.328 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -15.045 6.462 -4.900 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.836 6.595 -4.845 1.00 0.00 H new ATOM 533 N ARG A 34 -18.695 6.073 2.234 1.00 0.00 N ATOM 534 CA ARG A 34 -19.814 6.267 3.132 1.00 0.00 C ATOM 535 C ARG A 34 -19.700 7.637 3.777 1.00 0.00 C ATOM 536 O ARG A 34 -18.742 7.901 4.507 1.00 0.00 O ATOM 537 CB ARG A 34 -19.837 5.183 4.213 1.00 0.00 C ATOM 538 CG ARG A 34 -20.122 3.790 3.682 1.00 0.00 C ATOM 539 CD ARG A 34 -20.179 2.769 4.806 1.00 0.00 C ATOM 540 NE ARG A 34 -20.507 1.432 4.321 1.00 0.00 N ATOM 541 CZ ARG A 34 -20.631 0.365 5.107 1.00 0.00 C ATOM 542 NH1 ARG A 34 -20.424 0.469 6.414 1.00 0.00 N ATOM 543 NH2 ARG A 34 -20.956 -0.810 4.584 1.00 0.00 N ATOM 0 H ARG A 34 -17.793 6.000 2.704 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.742 6.200 2.563 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.876 5.176 4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -20.593 5.440 4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -21.069 3.792 3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -19.348 3.505 2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -19.218 2.742 5.319 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -20.923 3.080 5.540 1.00 0.00 H new ATOM 0 HE ARG A 34 -20.650 1.308 3.319 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.169 1.369 6.820 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -20.520 -0.351 7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -21.111 -0.896 3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -21.051 -1.628 5.186 1.00 0.00 H new ATOM 557 N ASN A 35 -20.657 8.510 3.483 1.00 0.00 N ATOM 558 CA ASN A 35 -20.651 9.877 4.003 1.00 0.00 C ATOM 559 C ASN A 35 -19.420 10.624 3.479 1.00 0.00 C ATOM 560 O ASN A 35 -18.851 11.484 4.147 1.00 0.00 O ATOM 561 CB ASN A 35 -20.676 9.857 5.543 1.00 0.00 C ATOM 562 CG ASN A 35 -21.016 11.200 6.165 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.184 11.525 6.373 1.00 0.00 O ATOM 564 ND2 ASN A 35 -19.998 11.980 6.485 1.00 0.00 N ATOM 0 H ASN A 35 -21.453 8.295 2.883 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.543 10.401 3.659 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.404 9.117 5.876 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -19.702 9.533 5.909 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -20.167 12.887 6.920 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.043 11.675 6.297 1.00 0.00 H new ATOM 571 N GLY A 36 -18.994 10.263 2.276 1.00 0.00 N ATOM 572 CA GLY A 36 -17.831 10.894 1.680 1.00 0.00 C ATOM 573 C GLY A 36 -16.526 10.289 2.164 1.00 0.00 C ATOM 574 O GLY A 36 -15.463 10.577 1.614 1.00 0.00 O ATOM 0 H GLY A 36 -19.433 9.544 1.701 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -17.889 10.803 0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -17.841 11.959 1.912 1.00 0.00 H new ATOM 578 N VAL A 37 -16.601 9.436 3.178 1.00 0.00 N ATOM 579 CA VAL A 37 -15.409 8.819 3.748 1.00 0.00 C ATOM 580 C VAL A 37 -15.203 7.425 3.169 1.00 0.00 C ATOM 581 O VAL A 37 -16.146 6.646 3.033 1.00 0.00 O ATOM 582 CB VAL A 37 -15.502 8.722 5.287 1.00 0.00 C ATOM 583 CG1 VAL A 37 -14.198 8.206 5.881 1.00 0.00 C ATOM 584 CG2 VAL A 37 -15.873 10.068 5.892 1.00 0.00 C ATOM 0 H VAL A 37 -17.475 9.155 3.623 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.561 9.453 3.491 1.00 0.00 H new ATOM 0 HB VAL A 37 -16.290 8.009 5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -14.290 8.147 6.965 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -13.983 7.215 5.481 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -13.386 8.886 5.622 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -15.933 9.975 6.976 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -15.114 10.805 5.632 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -16.839 10.389 5.502 1.00 0.00 H new ATOM 594 N ARG A 38 -13.959 7.128 2.833 1.00 0.00 N ATOM 595 CA ARG A 38 -13.608 5.873 2.193 1.00 0.00 C ATOM 596 C ARG A 38 -13.388 4.774 3.228 1.00 0.00 C ATOM 597 O ARG A 38 -12.333 4.699 3.858 1.00 0.00 O ATOM 598 CB ARG A 38 -12.348 6.062 1.353 1.00 0.00 C ATOM 599 CG ARG A 38 -11.923 4.813 0.598 1.00 0.00 C ATOM 600 CD ARG A 38 -10.623 5.028 -0.155 1.00 0.00 C ATOM 601 NE ARG A 38 -9.514 5.343 0.745 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.228 5.248 0.414 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.876 4.790 -0.781 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.292 5.596 1.287 1.00 0.00 N ATOM 0 H ARG A 38 -13.166 7.749 2.996 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.433 5.569 1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.516 6.868 0.639 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.532 6.378 2.004 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.805 3.986 1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.707 4.527 -0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.383 4.132 -0.727 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.749 5.839 -0.872 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.741 5.656 1.689 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.592 4.509 -1.451 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.889 4.719 -1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.558 5.936 2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.307 5.523 1.034 1.00 0.00 H new ATOM 618 N VAL A 39 -14.390 3.930 3.399 1.00 0.00 N ATOM 619 CA VAL A 39 -14.312 2.821 4.323 1.00 0.00 C ATOM 620 C VAL A 39 -13.712 1.616 3.626 1.00 0.00 C ATOM 621 O VAL A 39 -13.958 1.393 2.443 1.00 0.00 O ATOM 622 CB VAL A 39 -15.707 2.477 4.880 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.465 3.748 5.184 1.00 0.00 C ATOM 624 CG2 VAL A 39 -16.509 1.608 3.924 1.00 0.00 C ATOM 0 H VAL A 39 -15.277 3.997 2.901 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.673 3.106 5.159 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.563 1.904 5.796 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.450 3.499 5.577 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -15.916 4.331 5.923 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.576 4.333 4.271 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -17.484 1.392 4.360 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -16.643 2.134 2.979 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -15.976 0.674 3.747 1.00 0.00 H new ATOM 634 N CYS A 40 -12.904 0.859 4.340 1.00 0.00 N ATOM 635 CA CYS A 40 -12.208 -0.262 3.735 1.00 0.00 C ATOM 636 C CYS A 40 -12.318 -1.507 4.601 1.00 0.00 C ATOM 637 O CYS A 40 -11.965 -1.490 5.779 1.00 0.00 O ATOM 638 CB CYS A 40 -10.735 0.084 3.527 1.00 0.00 C ATOM 639 SG CYS A 40 -10.447 1.668 2.697 1.00 0.00 S ATOM 0 H CYS A 40 -12.713 0.996 5.332 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.676 -0.466 2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.238 0.101 4.497 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.267 -0.709 2.943 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.168 1.866 2.572 1.00 0.00 H new ATOM 645 N HIS A 41 -12.806 -2.587 4.013 1.00 0.00 N ATOM 646 CA HIS A 41 -12.863 -3.865 4.713 1.00 0.00 C ATOM 647 C HIS A 41 -12.000 -4.893 4.004 1.00 0.00 C ATOM 648 O HIS A 41 -11.653 -4.726 2.834 1.00 0.00 O ATOM 649 CB HIS A 41 -14.301 -4.381 4.876 1.00 0.00 C ATOM 650 CG HIS A 41 -15.093 -4.525 3.609 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.416 -5.749 3.063 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.668 -3.598 2.809 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.154 -5.567 1.985 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.321 -4.271 1.809 1.00 0.00 N ATOM 0 H HIS A 41 -13.167 -2.608 3.059 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.471 -3.702 5.717 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.264 -5.351 5.371 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.836 -3.704 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.621 -2.526 2.935 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.554 -6.347 1.354 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.850 -3.839 1.052 1.00 0.00 H new