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= 0.0548 X(o=-0.079,f=0.11) USER MOD Set 1.2: A 26 TYR OH : rot -99:sc= -0.134 USER MOD Single : A 9 ASN : amide:sc= -0.675 K(o=-0.68,f=-14!) USER MOD Single : A 13 GLN : amide:sc= -0.419 K(o=-0.42,f=-5.6!) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 1.15 (180deg=0.767) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.645 USER MOD Single : A 25 SER OG : rot 30:sc= 0.558 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0321 USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.273 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.185 USER MOD Single : A 44 THR OG1 : rot 156:sc= 1.03 USER MOD Single : A 47 TYR OH : rot 20:sc= 0.275 USER MOD Single : A 51 LYS NZ :NH3+ 156:sc= 2.08 (180deg=0.64) USER MOD Single : A 52 LYS NZ :NH3+ 170:sc= -0.594! (180deg=-0.699!) USER MOD Single : A 53 TYR OH : rot 151:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 6.832 1.320 -6.096 1.00 0.00 N ATOM 105 CA GLY A 8 5.371 1.367 -6.260 1.00 0.00 C ATOM 106 C GLY A 8 5.022 2.433 -7.314 1.00 0.00 C ATOM 107 O GLY A 8 5.863 2.741 -8.148 1.00 0.00 O ATOM 0 HA2 GLY A 8 4.995 0.392 -6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.892 1.605 -5.310 1.00 0.00 H new ATOM 111 N ASN A 9 3.769 2.955 -7.289 1.00 0.00 N ATOM 112 CA ASN A 9 3.346 3.896 -8.336 1.00 0.00 C ATOM 113 C ASN A 9 2.756 5.209 -7.764 1.00 0.00 C ATOM 114 O ASN A 9 2.169 5.993 -8.500 1.00 0.00 O ATOM 115 CB ASN A 9 2.339 3.167 -9.267 1.00 0.00 C ATOM 116 CG ASN A 9 1.019 2.832 -8.550 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.815 3.234 -7.420 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.083 2.195 -9.265 1.00 0.00 N ATOM 0 H ASN A 9 3.065 2.746 -6.582 1.00 0.00 H new ATOM 0 HA ASN A 9 4.222 4.205 -8.906 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.130 3.793 -10.134 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.791 2.248 -9.639 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.841 2.031 -8.865 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.294 1.873 -10.210 1.00 0.00 H new ATOM 125 N ALA A 10 2.914 5.402 -6.441 1.00 0.00 N ATOM 126 CA ALA A 10 2.317 6.514 -5.690 1.00 0.00 C ATOM 127 C ALA A 10 2.788 7.958 -6.003 1.00 0.00 C ATOM 128 O ALA A 10 2.499 8.850 -5.217 1.00 0.00 O ATOM 129 CB ALA A 10 2.630 6.271 -4.205 1.00 0.00 C ATOM 0 H ALA A 10 3.470 4.777 -5.857 1.00 0.00 H new ATOM 0 HA ALA A 10 1.267 6.496 -5.981 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.204 7.076 -3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.199 5.320 -3.893 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.710 6.244 -4.060 1.00 0.00 H new ATOM 135 N GLU A 11 3.545 8.182 -7.093 1.00 0.00 N ATOM 136 CA GLU A 11 4.033 9.538 -7.393 1.00 0.00 C ATOM 137 C GLU A 11 4.789 10.217 -6.211 1.00 0.00 C ATOM 138 O GLU A 11 4.790 11.434 -6.078 1.00 0.00 O ATOM 139 CB GLU A 11 2.905 10.473 -7.883 1.00 0.00 C ATOM 140 CG GLU A 11 2.241 10.067 -9.212 1.00 0.00 C ATOM 141 CD GLU A 11 0.968 9.221 -9.074 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.610 8.790 -7.975 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.326 8.957 -10.092 1.00 0.00 O ATOM 0 H GLU A 11 3.825 7.465 -7.762 1.00 0.00 H new ATOM 0 HA GLU A 11 4.753 9.389 -8.198 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.136 10.522 -7.112 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.311 11.479 -7.992 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.998 10.971 -9.770 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.965 9.510 -9.807 1.00 0.00 H new ATOM 150 N GLY A 12 5.436 9.383 -5.367 1.00 0.00 N ATOM 151 CA GLY A 12 6.201 9.932 -4.234 1.00 0.00 C ATOM 152 C GLY A 12 5.324 10.199 -2.988 1.00 0.00 C ATOM 153 O GLY A 12 5.832 10.614 -1.954 1.00 0.00 O ATOM 0 H GLY A 12 5.444 8.366 -5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.998 9.237 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.679 10.862 -4.542 1.00 0.00 H new ATOM 157 N GLN A 13 4.002 9.959 -3.117 1.00 0.00 N ATOM 158 CA GLN A 13 3.100 10.190 -1.987 1.00 0.00 C ATOM 159 C GLN A 13 3.399 9.167 -0.860 1.00 0.00 C ATOM 160 O GLN A 13 3.647 8.002 -1.139 1.00 0.00 O ATOM 161 CB GLN A 13 1.620 10.060 -2.412 1.00 0.00 C ATOM 162 CG GLN A 13 1.111 11.142 -3.391 1.00 0.00 C ATOM 163 CD GLN A 13 0.965 12.516 -2.710 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.468 12.757 -1.622 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.214 13.393 -3.389 1.00 0.00 N ATOM 0 H GLN A 13 3.554 9.616 -3.967 1.00 0.00 H new ATOM 0 HA GLN A 13 3.268 11.205 -1.626 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.477 9.082 -2.872 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.999 10.085 -1.516 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.802 11.225 -4.230 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.148 10.836 -3.800 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.180 13.134 -4.294 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.036 14.319 -3.001 1.00 0.00 H new ATOM 174 N PRO A 14 3.354 9.636 0.419 1.00 0.00 N ATOM 175 CA PRO A 14 3.624 8.785 1.578 1.00 0.00 C ATOM 176 C PRO A 14 2.514 7.744 1.788 1.00 0.00 C ATOM 177 O PRO A 14 1.350 8.025 1.523 1.00 0.00 O ATOM 178 CB PRO A 14 3.662 9.765 2.759 1.00 0.00 C ATOM 179 CG PRO A 14 2.807 10.956 2.315 1.00 0.00 C ATOM 180 CD PRO A 14 2.988 11.002 0.796 1.00 0.00 C ATOM 0 HA PRO A 14 4.547 8.218 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.262 9.308 3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.683 10.074 2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.761 10.819 2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.140 11.882 2.784 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.071 11.317 0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.765 11.712 0.512 1.00 0.00 H new ATOM 188 N CYS A 15 2.925 6.553 2.283 1.00 0.00 N ATOM 189 CA CYS A 15 1.972 5.473 2.568 1.00 0.00 C ATOM 190 C CYS A 15 0.753 5.990 3.351 1.00 0.00 C ATOM 191 O CYS A 15 0.852 6.868 4.201 1.00 0.00 O ATOM 192 CB CYS A 15 2.595 4.424 3.496 1.00 0.00 C ATOM 193 SG CYS A 15 3.708 3.245 2.691 1.00 0.00 S ATOM 0 H CYS A 15 3.898 6.325 2.488 1.00 0.00 H new ATOM 0 HA CYS A 15 1.694 5.064 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.146 4.940 4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.792 3.868 3.980 1.00 0.00 H new ATOM 198 N LYS A 16 -0.395 5.374 3.007 1.00 0.00 N ATOM 199 CA LYS A 16 -1.659 5.748 3.608 1.00 0.00 C ATOM 200 C LYS A 16 -2.208 4.570 4.416 1.00 0.00 C ATOM 201 O LYS A 16 -2.551 3.516 3.901 1.00 0.00 O ATOM 202 CB LYS A 16 -2.619 6.181 2.483 1.00 0.00 C ATOM 203 CG LYS A 16 -3.943 6.866 2.901 1.00 0.00 C ATOM 204 CD LYS A 16 -3.736 8.019 3.894 1.00 0.00 C ATOM 205 CE LYS A 16 -3.664 7.520 5.344 1.00 0.00 C ATOM 206 NZ LYS A 16 -4.487 8.142 6.374 1.00 0.00 N ATOM 0 H LYS A 16 -0.458 4.623 2.320 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.537 6.583 4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.081 6.862 1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.868 5.298 1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.445 7.246 2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.604 6.124 3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.817 8.550 3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.553 8.734 3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.908 6.458 5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.626 7.605 5.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.439 7.576 7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.137 9.103 6.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.473 8.191 6.048 1.00 0.00 H new ATOM 220 N PHE A 17 -2.284 4.861 5.724 1.00 0.00 N ATOM 221 CA PHE A 17 -2.865 3.963 6.707 1.00 0.00 C ATOM 222 C PHE A 17 -4.014 4.774 7.359 1.00 0.00 C ATOM 223 O PHE A 17 -3.837 5.959 7.656 1.00 0.00 O ATOM 224 CB PHE A 17 -1.813 3.582 7.770 1.00 0.00 C ATOM 225 CG PHE A 17 -0.567 2.959 7.192 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.607 1.730 6.544 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.662 3.595 7.322 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.555 1.143 6.063 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.824 3.010 6.850 1.00 0.00 C ATOM 230 CZ PHE A 17 1.780 1.773 6.227 1.00 0.00 C ATOM 0 H PHE A 17 -1.939 5.735 6.122 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.218 3.035 6.258 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.536 4.475 8.331 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.261 2.886 8.479 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.553 1.226 6.413 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.711 4.562 7.800 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.505 0.190 5.558 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.769 3.520 6.968 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.687 1.306 5.874 1.00 0.00 H new ATOM 240 N PRO A 18 -5.208 4.155 7.534 1.00 0.00 N ATOM 241 CA PRO A 18 -5.603 2.870 6.962 1.00 0.00 C ATOM 242 C PRO A 18 -5.952 3.011 5.467 1.00 0.00 C ATOM 243 O PRO A 18 -6.507 4.019 5.044 1.00 0.00 O ATOM 244 CB PRO A 18 -6.857 2.489 7.758 1.00 0.00 C ATOM 245 CG PRO A 18 -7.467 3.830 8.176 1.00 0.00 C ATOM 246 CD PRO A 18 -6.266 4.768 8.334 1.00 0.00 C ATOM 0 HA PRO A 18 -4.808 2.127 7.023 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.552 1.909 7.151 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.606 1.879 8.626 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.163 4.201 7.424 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.024 3.739 9.108 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.499 5.772 7.980 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.970 4.859 9.379 1.00 0.00 H new ATOM 254 N PHE A 19 -5.603 1.953 4.713 1.00 0.00 N ATOM 255 CA PHE A 19 -5.967 1.857 3.302 1.00 0.00 C ATOM 256 C PHE A 19 -6.936 0.664 3.194 1.00 0.00 C ATOM 257 O PHE A 19 -6.750 -0.369 3.825 1.00 0.00 O ATOM 258 CB PHE A 19 -4.780 1.701 2.328 1.00 0.00 C ATOM 259 CG PHE A 19 -3.860 0.509 2.607 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.048 0.391 3.751 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.799 -0.513 1.650 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.163 -0.668 3.889 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.902 -1.595 1.803 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.077 -1.646 2.913 1.00 0.00 C ATOM 0 H PHE A 19 -5.070 1.157 5.064 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.420 2.799 2.994 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.172 1.608 1.315 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.185 2.614 2.357 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.115 1.135 4.531 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.445 -0.474 0.785 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.535 -0.730 4.766 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.861 -2.376 1.059 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.364 -2.451 3.018 1.00 0.00 H new ATOM 274 N ARG A 20 -7.996 0.882 2.396 1.00 0.00 N ATOM 275 CA ARG A 20 -9.061 -0.100 2.229 1.00 0.00 C ATOM 276 C ARG A 20 -8.901 -0.758 0.842 1.00 0.00 C ATOM 277 O ARG A 20 -8.878 -0.077 -0.177 1.00 0.00 O ATOM 278 CB ARG A 20 -10.393 0.664 2.369 1.00 0.00 C ATOM 279 CG ARG A 20 -11.586 -0.158 2.872 1.00 0.00 C ATOM 280 CD ARG A 20 -12.073 -1.291 1.920 1.00 0.00 C ATOM 281 NE ARG A 20 -11.961 -1.001 0.466 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.516 0.071 -0.134 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.163 1.010 0.540 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.384 0.192 -1.439 1.00 0.00 N ATOM 0 H ARG A 20 -8.130 1.738 1.857 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.029 -0.896 2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.240 1.501 3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.651 1.087 1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.319 -0.603 3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.419 0.520 3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.502 -2.194 2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.116 -1.510 2.149 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.432 -1.653 -0.113 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.256 0.938 1.553 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.568 1.805 0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.873 -0.515 -1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.793 0.992 -1.921 1.00 0.00 H new ATOM 298 N PHE A 21 -8.776 -2.098 0.866 1.00 0.00 N ATOM 299 CA PHE A 21 -8.564 -2.908 -0.336 1.00 0.00 C ATOM 300 C PHE A 21 -9.399 -4.186 -0.169 1.00 0.00 C ATOM 301 O PHE A 21 -9.533 -4.706 0.925 1.00 0.00 O ATOM 302 CB PHE A 21 -7.061 -3.215 -0.418 1.00 0.00 C ATOM 303 CG PHE A 21 -6.702 -4.327 -1.369 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.053 -4.262 -2.705 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.986 -5.427 -0.922 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.628 -5.229 -3.607 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.562 -6.409 -1.809 1.00 0.00 C ATOM 308 CZ PHE A 21 -5.868 -6.303 -3.159 1.00 0.00 C ATOM 0 H PHE A 21 -8.820 -2.646 1.725 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.868 -2.406 -1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.534 -2.310 -0.721 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.701 -3.475 0.578 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.668 -3.445 -3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.755 -5.522 0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.887 -5.147 -4.652 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.995 -7.254 -1.448 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.518 -7.050 -3.856 1.00 0.00 H new ATOM 318 N GLN A 22 -9.986 -4.658 -1.276 1.00 0.00 N ATOM 319 CA GLN A 22 -10.853 -5.832 -1.260 1.00 0.00 C ATOM 320 C GLN A 22 -11.968 -5.680 -0.185 1.00 0.00 C ATOM 321 O GLN A 22 -12.332 -6.641 0.483 1.00 0.00 O ATOM 322 CB GLN A 22 -10.094 -7.165 -0.993 1.00 0.00 C ATOM 323 CG GLN A 22 -8.968 -7.535 -1.988 1.00 0.00 C ATOM 324 CD GLN A 22 -8.048 -8.651 -1.453 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.765 -9.610 -2.158 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.633 -8.531 -0.188 1.00 0.00 N ATOM 0 H GLN A 22 -9.872 -4.238 -2.198 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.282 -5.886 -2.261 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.662 -7.116 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.822 -7.976 -0.987 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.412 -7.856 -2.931 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.371 -6.648 -2.202 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.896 -7.711 0.359 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.053 -9.259 0.230 1.00 0.00 H new ATOM 335 N GLY A 23 -12.466 -4.432 -0.003 1.00 0.00 N ATOM 336 CA GLY A 23 -13.519 -4.239 1.003 1.00 0.00 C ATOM 337 C GLY A 23 -13.054 -4.500 2.459 1.00 0.00 C ATOM 338 O GLY A 23 -13.861 -4.576 3.374 1.00 0.00 O ATOM 0 H GLY A 23 -12.173 -3.596 -0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.895 -3.218 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.353 -4.903 0.774 1.00 0.00 H new ATOM 342 N THR A 24 -11.723 -4.643 2.612 1.00 0.00 N ATOM 343 CA THR A 24 -11.060 -4.952 3.867 1.00 0.00 C ATOM 344 C THR A 24 -10.120 -3.783 4.230 1.00 0.00 C ATOM 345 O THR A 24 -9.522 -3.157 3.366 1.00 0.00 O ATOM 346 CB THR A 24 -10.296 -6.266 3.616 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.176 -7.229 3.052 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.709 -6.862 4.899 1.00 0.00 C ATOM 0 H THR A 24 -11.071 -4.541 1.834 1.00 0.00 H new ATOM 0 HA THR A 24 -11.746 -5.076 4.705 1.00 0.00 H new ATOM 0 HB THR A 24 -9.476 -6.026 2.939 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.373 -6.988 2.123 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.182 -7.786 4.663 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.013 -6.151 5.345 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.514 -7.073 5.603 1.00 0.00 H new ATOM 356 N SER A 25 -10.044 -3.502 5.543 1.00 0.00 N ATOM 357 CA SER A 25 -9.237 -2.404 6.063 1.00 0.00 C ATOM 358 C SER A 25 -7.845 -2.907 6.482 1.00 0.00 C ATOM 359 O SER A 25 -7.750 -3.848 7.262 1.00 0.00 O ATOM 360 CB SER A 25 -9.965 -1.946 7.330 1.00 0.00 C ATOM 361 OG SER A 25 -10.277 -3.080 8.125 1.00 0.00 O ATOM 0 H SER A 25 -10.539 -4.030 6.262 1.00 0.00 H new ATOM 0 HA SER A 25 -9.113 -1.620 5.316 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.339 -1.253 7.893 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.877 -1.410 7.066 1.00 0.00 H new ATOM 0 HG SER A 25 -9.600 -3.775 7.984 1.00 0.00 H new ATOM 367 N TYR A 26 -6.805 -2.224 5.964 1.00 0.00 N ATOM 368 CA TYR A 26 -5.414 -2.545 6.275 1.00 0.00 C ATOM 369 C TYR A 26 -4.770 -1.303 6.909 1.00 0.00 C ATOM 370 O TYR A 26 -4.946 -0.193 6.421 1.00 0.00 O ATOM 371 CB TYR A 26 -4.632 -2.859 4.991 1.00 0.00 C ATOM 372 CG TYR A 26 -5.188 -4.011 4.201 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.332 -3.844 3.435 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.562 -5.254 4.201 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.847 -4.905 2.719 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.077 -6.312 3.461 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.244 -6.143 2.734 1.00 0.00 C ATOM 378 OH TYR A 26 -6.831 -7.158 2.008 1.00 0.00 O ATOM 0 H TYR A 26 -6.914 -1.439 5.322 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.389 -3.408 6.941 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.620 -1.971 4.359 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.597 -3.078 5.253 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.821 -2.882 3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.664 -5.398 4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.743 -4.761 2.134 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.568 -7.264 3.453 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.362 -7.723 2.607 1.00 0.00 H new ATOM 388 N ASP A 27 -4.019 -1.548 8.000 1.00 0.00 N ATOM 389 CA ASP A 27 -3.330 -0.463 8.705 1.00 0.00 C ATOM 390 C ASP A 27 -1.835 -0.798 8.854 1.00 0.00 C ATOM 391 O ASP A 27 -1.163 -0.393 9.793 1.00 0.00 O ATOM 392 CB ASP A 27 -4.046 -0.216 10.048 1.00 0.00 C ATOM 393 CG ASP A 27 -3.857 1.226 10.548 1.00 0.00 C ATOM 394 OD1 ASP A 27 -4.178 2.151 9.802 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.412 1.412 11.679 1.00 0.00 O ATOM 0 H ASP A 27 -3.878 -2.474 8.403 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.373 0.467 8.137 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.110 -0.423 9.934 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.664 -0.911 10.795 1.00 0.00 H new ATOM 400 N SER A 28 -1.343 -1.577 7.870 1.00 0.00 N ATOM 401 CA SER A 28 0.052 -1.979 7.916 1.00 0.00 C ATOM 402 C SER A 28 0.437 -2.515 6.530 1.00 0.00 C ATOM 403 O SER A 28 -0.413 -2.819 5.700 1.00 0.00 O ATOM 404 CB SER A 28 0.215 -3.066 9.005 1.00 0.00 C ATOM 405 OG SER A 28 -0.711 -4.113 8.732 1.00 0.00 O ATOM 0 H SER A 28 -1.875 -1.922 7.071 1.00 0.00 H new ATOM 0 HA SER A 28 0.705 -1.142 8.165 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.235 -3.452 9.007 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.031 -2.644 9.993 1.00 0.00 H new ATOM 0 HG SER A 28 -0.622 -4.814 9.411 1.00 0.00 H new ATOM 411 N CYS A 29 1.768 -2.612 6.349 1.00 0.00 N ATOM 412 CA CYS A 29 2.342 -3.158 5.118 1.00 0.00 C ATOM 413 C CYS A 29 1.849 -4.600 4.867 1.00 0.00 C ATOM 414 O CYS A 29 2.149 -5.481 5.673 1.00 0.00 O ATOM 415 CB CYS A 29 3.837 -3.288 5.359 1.00 0.00 C ATOM 416 SG CYS A 29 4.691 -1.734 5.687 1.00 0.00 S ATOM 0 H CYS A 29 2.458 -2.319 7.040 1.00 0.00 H new ATOM 0 HA CYS A 29 2.070 -2.513 4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.997 -3.959 6.203 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.291 -3.758 4.487 1.00 0.00 H new ATOM 0 HG CYS A 29 5.956 -1.966 5.879 1.00 0.00 H new ATOM 421 N THR A 30 1.116 -4.814 3.750 1.00 0.00 N ATOM 422 CA THR A 30 0.580 -6.147 3.482 1.00 0.00 C ATOM 423 C THR A 30 1.194 -6.706 2.200 1.00 0.00 C ATOM 424 O THR A 30 1.677 -5.980 1.346 1.00 0.00 O ATOM 425 CB THR A 30 -0.958 -6.067 3.341 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.504 -7.381 3.296 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.415 -5.361 2.042 1.00 0.00 C ATOM 0 H THR A 30 0.894 -4.105 3.051 1.00 0.00 H new ATOM 0 HA THR A 30 0.830 -6.810 4.310 1.00 0.00 H new ATOM 0 HB THR A 30 -1.306 -5.495 4.201 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.456 -7.348 3.528 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.504 -5.338 2.004 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.030 -4.341 2.027 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.033 -5.906 1.178 1.00 0.00 H new ATOM 435 N THR A 31 1.088 -8.038 2.119 1.00 0.00 N ATOM 436 CA THR A 31 1.499 -8.781 0.929 1.00 0.00 C ATOM 437 C THR A 31 0.242 -9.248 0.172 1.00 0.00 C ATOM 438 O THR A 31 0.321 -9.847 -0.892 1.00 0.00 O ATOM 439 CB THR A 31 2.412 -9.969 1.316 1.00 0.00 C ATOM 440 OG1 THR A 31 2.886 -9.749 2.640 1.00 0.00 O ATOM 441 CG2 THR A 31 3.587 -10.103 0.336 1.00 0.00 C ATOM 0 H THR A 31 0.719 -8.622 2.869 1.00 0.00 H new ATOM 0 HA THR A 31 2.081 -8.135 0.272 1.00 0.00 H new ATOM 0 HB THR A 31 1.846 -10.899 1.269 1.00 0.00 H new ATOM 0 HG1 THR A 31 3.466 -10.492 2.907 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.213 -10.945 0.631 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.204 -10.271 -0.671 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.179 -9.188 0.351 1.00 0.00 H new ATOM 449 N GLU A 32 -0.930 -8.962 0.782 1.00 0.00 N ATOM 450 CA GLU A 32 -2.184 -9.398 0.183 1.00 0.00 C ATOM 451 C GLU A 32 -2.357 -8.734 -1.195 1.00 0.00 C ATOM 452 O GLU A 32 -2.375 -7.515 -1.314 1.00 0.00 O ATOM 453 CB GLU A 32 -3.338 -9.069 1.148 1.00 0.00 C ATOM 454 CG GLU A 32 -4.462 -10.120 1.129 1.00 0.00 C ATOM 455 CD GLU A 32 -5.449 -9.895 2.283 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.017 -9.673 3.410 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.651 -9.911 2.045 1.00 0.00 O ATOM 0 H GLU A 32 -1.021 -8.448 1.658 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.183 -10.476 0.020 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.944 -8.986 2.161 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.755 -8.096 0.888 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.993 -10.072 0.178 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.032 -11.119 1.204 1.00 0.00 H new ATOM 464 N GLY A 33 -2.457 -9.602 -2.219 1.00 0.00 N ATOM 465 CA GLY A 33 -2.617 -9.128 -3.590 1.00 0.00 C ATOM 466 C GLY A 33 -1.342 -9.310 -4.425 1.00 0.00 C ATOM 467 O GLY A 33 -1.391 -9.232 -5.645 1.00 0.00 O ATOM 0 H GLY A 33 -2.430 -10.617 -2.118 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.438 -9.666 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.892 -8.073 -3.577 1.00 0.00 H new ATOM 471 N ARG A 34 -0.210 -9.562 -3.733 1.00 0.00 N ATOM 472 CA ARG A 34 1.046 -9.761 -4.486 1.00 0.00 C ATOM 473 C ARG A 34 1.560 -11.182 -4.229 1.00 0.00 C ATOM 474 O ARG A 34 1.428 -11.734 -3.147 1.00 0.00 O ATOM 475 CB ARG A 34 2.108 -8.760 -4.018 1.00 0.00 C ATOM 476 CG ARG A 34 1.705 -7.302 -4.291 1.00 0.00 C ATOM 477 CD ARG A 34 2.923 -6.356 -4.258 1.00 0.00 C ATOM 478 NE ARG A 34 3.657 -6.454 -5.533 1.00 0.00 N ATOM 479 CZ ARG A 34 3.572 -5.529 -6.519 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.788 -4.466 -6.388 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.277 -5.694 -7.629 1.00 0.00 N ATOM 0 H ARG A 34 -0.137 -9.630 -2.718 1.00 0.00 H new ATOM 0 HA ARG A 34 0.853 -9.610 -5.548 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.281 -8.892 -2.950 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.051 -8.973 -4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.219 -7.235 -5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.975 -6.981 -3.548 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.595 -5.330 -4.093 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.579 -6.619 -3.428 1.00 0.00 H new ATOM 0 HE ARG A 34 4.262 -7.262 -5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.240 -4.338 -5.537 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.733 -3.777 -7.138 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.877 -6.512 -7.735 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.220 -5.003 -8.377 1.00 0.00 H new ATOM 495 N THR A 35 2.157 -11.730 -5.303 1.00 0.00 N ATOM 496 CA THR A 35 2.739 -13.068 -5.259 1.00 0.00 C ATOM 497 C THR A 35 4.203 -13.026 -5.742 1.00 0.00 C ATOM 498 O THR A 35 4.777 -14.038 -6.120 1.00 0.00 O ATOM 499 CB THR A 35 1.863 -14.001 -6.116 1.00 0.00 C ATOM 500 OG1 THR A 35 1.380 -13.308 -7.251 1.00 0.00 O ATOM 501 CG2 THR A 35 0.697 -14.598 -5.310 1.00 0.00 C ATOM 0 H THR A 35 2.245 -11.262 -6.205 1.00 0.00 H new ATOM 0 HA THR A 35 2.760 -13.451 -4.239 1.00 0.00 H new ATOM 0 HB THR A 35 2.487 -14.833 -6.443 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.826 -13.910 -7.790 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.106 -15.249 -5.954 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.091 -15.175 -4.473 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.067 -13.793 -4.931 1.00 0.00 H new ATOM 509 N ASP A 36 4.769 -11.801 -5.697 1.00 0.00 N ATOM 510 CA ASP A 36 6.135 -11.556 -6.158 1.00 0.00 C ATOM 511 C ASP A 36 7.112 -11.301 -4.990 1.00 0.00 C ATOM 512 O ASP A 36 8.292 -11.049 -5.201 1.00 0.00 O ATOM 513 CB ASP A 36 6.117 -10.364 -7.134 1.00 0.00 C ATOM 514 CG ASP A 36 5.550 -9.063 -6.539 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.311 -8.982 -5.335 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.341 -8.119 -7.294 1.00 0.00 O ATOM 0 H ASP A 36 4.293 -10.971 -5.344 1.00 0.00 H new ATOM 0 HA ASP A 36 6.498 -12.450 -6.666 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.134 -10.178 -7.480 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.527 -10.636 -8.009 1.00 0.00 H new ATOM 521 N GLY A 37 6.573 -11.415 -3.756 1.00 0.00 N ATOM 522 CA GLY A 37 7.406 -11.284 -2.564 1.00 0.00 C ATOM 523 C GLY A 37 7.351 -9.907 -1.896 1.00 0.00 C ATOM 524 O GLY A 37 7.820 -9.752 -0.776 1.00 0.00 O ATOM 0 H GLY A 37 5.586 -11.594 -3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.100 -12.038 -1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.440 -11.502 -2.833 1.00 0.00 H new ATOM 528 N TYR A 38 6.808 -8.909 -2.619 1.00 0.00 N ATOM 529 CA TYR A 38 6.864 -7.548 -2.079 1.00 0.00 C ATOM 530 C TYR A 38 5.617 -7.195 -1.258 1.00 0.00 C ATOM 531 O TYR A 38 4.507 -7.651 -1.504 1.00 0.00 O ATOM 532 CB TYR A 38 7.162 -6.562 -3.221 1.00 0.00 C ATOM 533 CG TYR A 38 8.294 -7.104 -4.058 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.512 -7.455 -3.492 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.129 -7.339 -5.410 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.492 -8.072 -4.235 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.106 -7.958 -6.156 1.00 0.00 C ATOM 538 CZ TYR A 38 10.296 -8.345 -5.574 1.00 0.00 C ATOM 539 OH TYR A 38 11.264 -9.000 -6.302 1.00 0.00 O ATOM 0 H TYR A 38 6.352 -9.012 -3.526 1.00 0.00 H new ATOM 0 HA TYR A 38 7.682 -7.476 -1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.274 -6.420 -3.837 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.428 -5.586 -2.815 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.694 -7.240 -2.449 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.213 -7.030 -5.892 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.425 -8.346 -3.765 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.940 -8.143 -7.207 1.00 0.00 H new ATOM 0 HH TYR A 38 10.959 -9.110 -7.227 1.00 0.00 H new ATOM 549 N ARG A 39 5.913 -6.356 -0.251 1.00 0.00 N ATOM 550 CA ARG A 39 4.878 -5.855 0.676 1.00 0.00 C ATOM 551 C ARG A 39 4.616 -4.413 0.236 1.00 0.00 C ATOM 552 O ARG A 39 5.550 -3.693 -0.097 1.00 0.00 O ATOM 553 CB ARG A 39 5.456 -5.952 2.102 1.00 0.00 C ATOM 554 CG ARG A 39 5.500 -7.424 2.559 1.00 0.00 C ATOM 555 CD ARG A 39 6.556 -7.713 3.653 1.00 0.00 C ATOM 556 NE ARG A 39 6.734 -6.617 4.602 1.00 0.00 N ATOM 557 CZ ARG A 39 5.798 -6.176 5.462 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.563 -6.681 5.440 1.00 0.00 N ATOM 559 NH2 ARG A 39 6.156 -5.217 6.307 1.00 0.00 N ATOM 0 H ARG A 39 6.853 -6.011 -0.057 1.00 0.00 H new ATOM 0 HA ARG A 39 3.942 -6.414 0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.459 -5.526 2.126 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.845 -5.368 2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.516 -7.707 2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.705 -8.056 1.695 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.265 -8.610 4.199 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.512 -7.927 3.175 1.00 0.00 H new ATOM 0 HE ARG A 39 7.640 -6.149 4.614 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.321 -7.408 4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.861 -6.340 6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.106 -4.847 6.285 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.481 -4.850 6.978 1.00 0.00 H new ATOM 573 N TRP A 40 3.318 -4.053 0.193 1.00 0.00 N ATOM 574 CA TRP A 40 2.890 -2.748 -0.281 1.00 0.00 C ATOM 575 C TRP A 40 1.943 -2.079 0.734 1.00 0.00 C ATOM 576 O TRP A 40 1.374 -2.728 1.609 1.00 0.00 O ATOM 577 CB TRP A 40 2.205 -2.911 -1.658 1.00 0.00 C ATOM 578 CG TRP A 40 0.903 -3.699 -1.580 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.787 -5.094 -1.508 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.453 -3.187 -1.597 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.520 -5.441 -1.488 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.311 -4.308 -1.542 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.997 -1.928 -1.653 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.664 -4.144 -1.555 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.387 -1.752 -1.667 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.221 -2.870 -1.619 1.00 0.00 C ATOM 0 H TRP A 40 2.553 -4.661 0.486 1.00 0.00 H new ATOM 0 HA TRP A 40 3.759 -2.099 -0.389 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.003 -1.925 -2.077 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.889 -3.414 -2.342 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.615 -5.786 -1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.871 -6.398 -1.440 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.348 -1.065 -1.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.309 -5.009 -1.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.810 -0.759 -1.715 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.294 -2.747 -1.631 1.00 0.00 H new ATOM 597 N CYS A 41 1.790 -0.753 0.524 1.00 0.00 N ATOM 598 CA CYS A 41 0.844 0.065 1.261 1.00 0.00 C ATOM 599 C CYS A 41 0.037 0.856 0.223 1.00 0.00 C ATOM 600 O CYS A 41 0.580 1.291 -0.786 1.00 0.00 O ATOM 601 CB CYS A 41 1.566 1.040 2.196 1.00 0.00 C ATOM 602 SG CYS A 41 2.523 2.312 1.307 1.00 0.00 S ATOM 0 H CYS A 41 2.329 -0.232 -0.168 1.00 0.00 H new ATOM 0 HA CYS A 41 0.203 -0.566 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.833 1.529 2.838 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.236 0.479 2.848 1.00 0.00 H new ATOM 607 N GLY A 42 -1.265 1.031 0.503 1.00 0.00 N ATOM 608 CA GLY A 42 -2.076 1.854 -0.390 1.00 0.00 C ATOM 609 C GLY A 42 -1.730 3.320 -0.096 1.00 0.00 C ATOM 610 O GLY A 42 -1.234 3.609 0.987 1.00 0.00 O ATOM 0 H GLY A 42 -1.755 0.632 1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.868 1.611 -1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.138 1.669 -0.226 1.00 0.00 H new ATOM 614 N THR A 43 -2.019 4.230 -1.052 1.00 0.00 N ATOM 615 CA THR A 43 -1.767 5.652 -0.780 1.00 0.00 C ATOM 616 C THR A 43 -3.068 6.461 -0.775 1.00 0.00 C ATOM 617 O THR A 43 -3.057 7.683 -0.852 1.00 0.00 O ATOM 618 CB THR A 43 -0.703 6.253 -1.712 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.767 5.585 -2.960 1.00 0.00 O ATOM 620 CG2 THR A 43 0.689 6.144 -1.069 1.00 0.00 C ATOM 0 H THR A 43 -2.407 4.017 -1.971 1.00 0.00 H new ATOM 0 HA THR A 43 -1.349 5.714 0.225 1.00 0.00 H new ATOM 0 HB THR A 43 -0.894 7.314 -1.876 1.00 0.00 H new ATOM 0 HG1 THR A 43 -0.094 5.959 -3.566 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.434 6.573 -1.739 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.696 6.686 -0.123 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.925 5.095 -0.888 1.00 0.00 H new ATOM 628 N THR A 44 -4.183 5.726 -0.632 1.00 0.00 N ATOM 629 CA THR A 44 -5.476 6.373 -0.512 1.00 0.00 C ATOM 630 C THR A 44 -6.263 5.540 0.497 1.00 0.00 C ATOM 631 O THR A 44 -5.921 4.398 0.789 1.00 0.00 O ATOM 632 CB THR A 44 -6.209 6.485 -1.865 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.777 5.228 -2.202 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.279 6.974 -2.987 1.00 0.00 C ATOM 0 H THR A 44 -4.205 4.707 -0.598 1.00 0.00 H new ATOM 0 HA THR A 44 -5.365 7.404 -0.177 1.00 0.00 H new ATOM 0 HB THR A 44 -6.999 7.228 -1.760 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.526 5.362 -2.819 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.838 7.038 -3.921 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.886 7.958 -2.731 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.452 6.273 -3.106 1.00 0.00 H new ATOM 642 N GLU A 45 -7.331 6.178 1.006 1.00 0.00 N ATOM 643 CA GLU A 45 -8.208 5.496 1.941 1.00 0.00 C ATOM 644 C GLU A 45 -8.950 4.348 1.220 1.00 0.00 C ATOM 645 O GLU A 45 -9.216 3.301 1.793 1.00 0.00 O ATOM 646 CB GLU A 45 -9.160 6.541 2.546 1.00 0.00 C ATOM 647 CG GLU A 45 -10.100 5.936 3.590 1.00 0.00 C ATOM 648 CD GLU A 45 -10.921 7.041 4.270 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.367 7.748 5.111 1.00 0.00 O ATOM 650 OE2 GLU A 45 -12.099 7.186 3.946 1.00 0.00 O ATOM 0 H GLU A 45 -7.594 7.139 0.787 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.647 5.035 2.754 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.576 7.338 3.005 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.750 6.996 1.750 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.768 5.217 3.115 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.523 5.390 4.337 1.00 0.00 H new ATOM 657 N ASP A 46 -9.254 4.613 -0.070 1.00 0.00 N ATOM 658 CA ASP A 46 -9.963 3.644 -0.916 1.00 0.00 C ATOM 659 C ASP A 46 -9.035 3.235 -2.075 1.00 0.00 C ATOM 660 O ASP A 46 -8.947 3.882 -3.115 1.00 0.00 O ATOM 661 CB ASP A 46 -11.315 4.219 -1.401 1.00 0.00 C ATOM 662 CG ASP A 46 -12.207 3.097 -1.940 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.803 2.393 -2.860 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.288 2.869 -1.401 1.00 0.00 O ATOM 0 H ASP A 46 -9.018 5.487 -0.540 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.210 2.750 -0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.817 4.729 -0.579 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.144 4.962 -2.180 1.00 0.00 H new ATOM 669 N TYR A 47 -8.319 2.125 -1.809 1.00 0.00 N ATOM 670 CA TYR A 47 -7.348 1.656 -2.802 1.00 0.00 C ATOM 671 C TYR A 47 -8.053 1.074 -4.029 1.00 0.00 C ATOM 672 O TYR A 47 -7.599 1.230 -5.157 1.00 0.00 O ATOM 673 CB TYR A 47 -6.427 0.580 -2.193 1.00 0.00 C ATOM 674 CG TYR A 47 -5.476 0.052 -3.231 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.413 0.818 -3.675 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.663 -1.206 -3.783 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.546 0.322 -4.630 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.777 -1.719 -4.715 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.707 -0.950 -5.145 1.00 0.00 C ATOM 680 OH TYR A 47 -2.803 -1.418 -6.076 1.00 0.00 O ATOM 0 H TYR A 47 -8.390 1.565 -0.960 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.752 2.516 -3.109 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.866 1.002 -1.359 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.027 -0.237 -1.792 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.260 1.809 -3.273 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.515 -1.796 -3.480 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.730 0.938 -4.979 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.919 -2.716 -5.106 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.979 -0.889 -6.027 1.00 0.00 H new ATOM 690 N ASP A 48 -9.166 0.373 -3.746 1.00 0.00 N ATOM 691 CA ASP A 48 -9.867 -0.305 -4.830 1.00 0.00 C ATOM 692 C ASP A 48 -10.268 0.687 -5.940 1.00 0.00 C ATOM 693 O ASP A 48 -10.223 0.401 -7.131 1.00 0.00 O ATOM 694 CB ASP A 48 -11.123 -1.033 -4.304 1.00 0.00 C ATOM 695 CG ASP A 48 -10.761 -2.139 -3.299 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.985 -3.017 -3.656 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.250 -2.122 -2.165 1.00 0.00 O ATOM 0 H ASP A 48 -9.578 0.268 -2.819 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.182 -1.041 -5.251 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.788 -0.313 -3.828 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.669 -1.467 -5.141 1.00 0.00 H new ATOM 702 N ARG A 49 -10.671 1.877 -5.470 1.00 0.00 N ATOM 703 CA ARG A 49 -11.064 2.954 -6.359 1.00 0.00 C ATOM 704 C ARG A 49 -9.847 3.560 -7.105 1.00 0.00 C ATOM 705 O ARG A 49 -9.836 3.579 -8.333 1.00 0.00 O ATOM 706 CB ARG A 49 -11.852 3.975 -5.523 1.00 0.00 C ATOM 707 CG ARG A 49 -12.267 5.264 -6.253 1.00 0.00 C ATOM 708 CD ARG A 49 -11.384 6.471 -5.868 1.00 0.00 C ATOM 709 NE ARG A 49 -12.193 7.505 -5.229 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.662 8.494 -4.470 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.352 8.577 -4.258 1.00 0.00 N ATOM 712 NH2 ARG A 49 -12.472 9.400 -3.928 1.00 0.00 N ATOM 0 H ARG A 49 -10.730 2.107 -4.478 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.706 2.584 -7.158 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.751 3.489 -5.145 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.249 4.249 -4.657 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.208 5.103 -7.329 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.308 5.490 -6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.591 6.150 -5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.900 6.875 -6.757 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.204 7.482 -5.360 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.724 7.887 -4.670 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.975 9.331 -3.683 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.478 9.344 -4.086 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.087 10.150 -3.354 1.00 0.00 H new ATOM 726 N ASP A 50 -8.867 4.059 -6.324 1.00 0.00 N ATOM 727 CA ASP A 50 -7.728 4.802 -6.890 1.00 0.00 C ATOM 728 C ASP A 50 -6.604 3.991 -7.593 1.00 0.00 C ATOM 729 O ASP A 50 -6.071 4.426 -8.605 1.00 0.00 O ATOM 730 CB ASP A 50 -7.074 5.628 -5.775 1.00 0.00 C ATOM 731 CG ASP A 50 -8.046 6.659 -5.186 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.480 7.548 -5.912 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.380 6.591 -4.006 1.00 0.00 O ATOM 0 H ASP A 50 -8.843 3.961 -5.309 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.183 5.391 -7.686 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.727 4.962 -4.985 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.196 6.140 -6.169 1.00 0.00 H new ATOM 738 N LYS A 51 -6.212 2.855 -6.986 1.00 0.00 N ATOM 739 CA LYS A 51 -5.118 2.001 -7.466 1.00 0.00 C ATOM 740 C LYS A 51 -3.716 2.632 -7.362 1.00 0.00 C ATOM 741 O LYS A 51 -2.831 2.317 -8.158 1.00 0.00 O ATOM 742 CB LYS A 51 -5.295 1.461 -8.903 1.00 0.00 C ATOM 743 CG LYS A 51 -6.558 0.596 -9.091 1.00 0.00 C ATOM 744 CD LYS A 51 -7.871 1.379 -9.018 1.00 0.00 C ATOM 745 CE LYS A 51 -9.007 0.725 -9.810 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.278 1.368 -9.506 1.00 0.00 N ATOM 0 H LYS A 51 -6.655 2.503 -6.137 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.183 1.166 -6.769 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.336 2.302 -9.595 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.418 0.871 -9.170 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.501 0.094 -10.057 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.569 -0.182 -8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.172 1.475 -7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.707 2.388 -9.396 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.802 0.798 -10.878 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.063 -0.336 -9.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.938 1.223 -10.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.678 0.954 -8.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.126 2.387 -9.364 1.00 0.00 H new ATOM 760 N LYS A 52 -3.521 3.496 -6.344 1.00 0.00 N ATOM 761 CA LYS A 52 -2.176 4.040 -6.150 1.00 0.00 C ATOM 762 C LYS A 52 -1.625 3.449 -4.840 1.00 0.00 C ATOM 763 O LYS A 52 -2.341 3.312 -3.851 1.00 0.00 O ATOM 764 CB LYS A 52 -2.131 5.589 -6.148 1.00 0.00 C ATOM 765 CG LYS A 52 -2.691 6.348 -7.381 1.00 0.00 C ATOM 766 CD LYS A 52 -2.460 5.735 -8.775 1.00 0.00 C ATOM 767 CE LYS A 52 -0.984 5.484 -9.081 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.175 6.687 -9.170 1.00 0.00 N ATOM 0 H LYS A 52 -4.233 3.812 -5.685 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.551 3.753 -6.996 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.676 5.935 -5.270 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.092 5.890 -6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.766 6.464 -7.241 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.260 7.349 -7.381 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.005 4.794 -8.847 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.874 6.401 -9.532 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.570 4.839 -8.306 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.908 4.940 -10.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.831 6.427 -9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.431 7.214 -10.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.345 7.283 -8.335 1.00 0.00 H new ATOM 782 N TYR A 53 -0.335 3.057 -4.923 1.00 0.00 N ATOM 783 CA TYR A 53 0.337 2.402 -3.822 1.00 0.00 C ATOM 784 C TYR A 53 1.847 2.622 -3.904 1.00 0.00 C ATOM 785 O TYR A 53 2.397 3.130 -4.875 1.00 0.00 O ATOM 786 CB TYR A 53 0.033 0.891 -3.863 1.00 0.00 C ATOM 787 CG TYR A 53 0.753 0.125 -4.948 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.288 0.088 -6.256 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.902 -0.588 -4.638 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.934 -0.680 -7.219 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.547 -1.359 -5.585 1.00 0.00 C ATOM 792 CZ TYR A 53 2.061 -1.419 -6.880 1.00 0.00 C ATOM 793 OH TYR A 53 2.709 -2.233 -7.795 1.00 0.00 O ATOM 0 H TYR A 53 0.247 3.191 -5.750 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.026 2.828 -2.887 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.294 0.457 -2.898 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.041 0.755 -3.994 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.585 0.662 -6.529 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.300 -0.539 -3.635 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.559 -0.702 -8.232 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.432 -1.916 -5.315 1.00 0.00 H new ATOM 0 HH TYR A 53 3.660 -2.289 -7.567 1.00 0.00 H new ATOM 803 N GLY A 54 2.456 2.171 -2.804 1.00 0.00 N ATOM 804 CA GLY A 54 3.901 2.217 -2.611 1.00 0.00 C ATOM 805 C GLY A 54 4.365 0.850 -2.068 1.00 0.00 C ATOM 806 O GLY A 54 3.532 0.003 -1.757 1.00 0.00 O ATOM 0 H GLY A 54 1.952 1.761 -2.018 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.402 2.441 -3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.165 3.011 -1.913 1.00 0.00 H new ATOM 810 N PHE A 55 5.700 0.660 -1.962 1.00 0.00 N ATOM 811 CA PHE A 55 6.231 -0.596 -1.427 1.00 0.00 C ATOM 812 C PHE A 55 6.468 -0.343 0.075 1.00 0.00 C ATOM 813 O PHE A 55 6.322 0.765 0.572 1.00 0.00 O ATOM 814 CB PHE A 55 7.529 -1.087 -2.123 1.00 0.00 C ATOM 815 CG PHE A 55 7.322 -1.779 -3.457 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.318 -1.416 -4.354 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.167 -2.830 -3.810 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.167 -2.083 -5.566 1.00 0.00 C ATOM 819 CE2 PHE A 55 8.014 -3.500 -5.017 1.00 0.00 C ATOM 820 CZ PHE A 55 7.014 -3.127 -5.898 1.00 0.00 C ATOM 0 H PHE A 55 6.405 1.345 -2.234 1.00 0.00 H new ATOM 0 HA PHE A 55 5.517 -1.399 -1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.188 -0.232 -2.273 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.045 -1.773 -1.452 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.648 -0.606 -4.105 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.954 -3.128 -3.133 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.386 -1.785 -6.250 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.677 -4.314 -5.269 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.895 -3.646 -6.837 1.00 0.00 H new