USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=15 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= -0.479 X(o=-0.13,f=-0.0096) USER MOD Set 1.2: A 26 TYR OH : rot -169:sc= 0.348 USER MOD Single : A 9 ASN : amide:sc= 0.0209 K(o=0.021,f=-10!) USER MOD Single : A 13 GLN : amide:sc= -0.0399 X(o=-0.04,f=-0.04) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.141 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0546 USER MOD Single : A 30 THR OG1 : rot 130:sc= -0.0429 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 133:sc= 1.2 USER MOD Single : A 43 THR OG1 : rot 51:sc= 0.768 USER MOD Single : A 44 THR OG1 : rot 141:sc= 1.34 USER MOD Single : A 47 TYR OH : rot -47:sc= 0.861 USER MOD Single : A 51 LYS NZ :NH3+ 165:sc= 2.02 (180deg=1.79) USER MOD Single : A 52 LYS NZ :NH3+ 140:sc= 1.26 (180deg=-3.11!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0.662 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.701 -0.233 -8.545 1.00 0.00 N ATOM 105 CA GLY A 8 6.266 -0.064 -8.746 1.00 0.00 C ATOM 106 C GLY A 8 6.003 1.315 -9.385 1.00 0.00 C ATOM 107 O GLY A 8 6.878 1.842 -10.058 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.881 -0.856 -9.389 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.741 -0.143 -7.794 1.00 0.00 H new ATOM 111 N ASN A 9 4.800 1.898 -9.161 1.00 0.00 N ATOM 112 CA ASN A 9 4.550 3.231 -9.709 1.00 0.00 C ATOM 113 C ASN A 9 4.306 4.162 -8.514 1.00 0.00 C ATOM 114 O ASN A 9 5.119 4.187 -7.598 1.00 0.00 O ATOM 115 CB ASN A 9 3.545 3.203 -10.899 1.00 0.00 C ATOM 116 CG ASN A 9 2.069 2.768 -10.643 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.394 3.311 -9.779 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.534 1.857 -11.482 1.00 0.00 N ATOM 0 H ASN A 9 4.032 1.485 -8.632 1.00 0.00 H new ATOM 0 HA ASN A 9 5.402 3.665 -10.233 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.521 4.203 -11.331 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.955 2.538 -11.659 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.548 1.608 -11.403 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.116 1.417 -12.195 1.00 0.00 H new ATOM 125 N ALA A 10 3.190 4.907 -8.582 1.00 0.00 N ATOM 126 CA ALA A 10 2.725 5.863 -7.564 1.00 0.00 C ATOM 127 C ALA A 10 2.752 7.262 -8.171 1.00 0.00 C ATOM 128 O ALA A 10 1.790 8.016 -8.058 1.00 0.00 O ATOM 129 CB ALA A 10 3.494 5.857 -6.237 1.00 0.00 C ATOM 0 H ALA A 10 2.560 4.857 -9.383 1.00 0.00 H new ATOM 0 HA ALA A 10 1.718 5.545 -7.293 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.065 6.600 -5.564 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.424 4.870 -5.780 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.541 6.097 -6.422 1.00 0.00 H new ATOM 135 N GLU A 11 3.891 7.544 -8.845 1.00 0.00 N ATOM 136 CA GLU A 11 4.114 8.837 -9.500 1.00 0.00 C ATOM 137 C GLU A 11 4.504 9.920 -8.455 1.00 0.00 C ATOM 138 O GLU A 11 3.900 10.980 -8.379 1.00 0.00 O ATOM 139 CB GLU A 11 2.872 9.209 -10.332 1.00 0.00 C ATOM 140 CG GLU A 11 3.067 10.160 -11.516 1.00 0.00 C ATOM 141 CD GLU A 11 1.748 10.309 -12.310 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.739 9.704 -11.926 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.744 11.023 -13.307 1.00 0.00 O ATOM 0 H GLU A 11 4.665 6.888 -8.945 1.00 0.00 H new ATOM 0 HA GLU A 11 4.956 8.770 -10.189 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.434 8.286 -10.712 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.140 9.656 -9.660 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.395 11.135 -11.157 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.852 9.781 -12.170 1.00 0.00 H new ATOM 150 N GLY A 12 5.549 9.597 -7.653 1.00 0.00 N ATOM 151 CA GLY A 12 6.060 10.554 -6.654 1.00 0.00 C ATOM 152 C GLY A 12 5.369 10.395 -5.282 1.00 0.00 C ATOM 153 O GLY A 12 5.975 10.703 -4.264 1.00 0.00 O ATOM 0 H GLY A 12 6.040 8.704 -7.680 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.134 10.413 -6.536 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.910 11.570 -7.018 1.00 0.00 H new ATOM 157 N GLN A 13 4.099 9.923 -5.259 1.00 0.00 N ATOM 158 CA GLN A 13 3.459 9.777 -3.950 1.00 0.00 C ATOM 159 C GLN A 13 4.041 8.551 -3.207 1.00 0.00 C ATOM 160 O GLN A 13 4.098 7.467 -3.765 1.00 0.00 O ATOM 161 CB GLN A 13 1.938 9.589 -4.082 1.00 0.00 C ATOM 162 CG GLN A 13 1.185 10.809 -4.647 1.00 0.00 C ATOM 163 CD GLN A 13 1.222 11.980 -3.659 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.007 12.907 -3.783 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.329 11.879 -2.667 1.00 0.00 N ATOM 0 H GLN A 13 3.541 9.657 -6.070 1.00 0.00 H new ATOM 0 HA GLN A 13 3.656 10.691 -3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.746 8.731 -4.726 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.529 9.349 -3.101 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.633 11.112 -5.593 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.150 10.538 -4.857 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.298 11.075 -2.625 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.275 12.606 -1.953 1.00 0.00 H new ATOM 174 N PRO A 14 4.431 8.720 -1.919 1.00 0.00 N ATOM 175 CA PRO A 14 4.719 7.572 -1.072 1.00 0.00 C ATOM 176 C PRO A 14 3.381 6.896 -0.717 1.00 0.00 C ATOM 177 O PRO A 14 2.318 7.496 -0.819 1.00 0.00 O ATOM 178 CB PRO A 14 5.440 8.159 0.144 1.00 0.00 C ATOM 179 CG PRO A 14 4.987 9.629 0.207 1.00 0.00 C ATOM 180 CD PRO A 14 4.524 9.991 -1.212 1.00 0.00 C ATOM 0 HA PRO A 14 5.341 6.806 -1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.174 7.625 1.056 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.522 8.084 0.035 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.178 9.757 0.926 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.804 10.276 0.528 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.562 10.503 -1.194 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.233 10.661 -1.698 1.00 0.00 H new ATOM 188 N CYS A 15 3.508 5.611 -0.340 1.00 0.00 N ATOM 189 CA CYS A 15 2.346 4.780 -0.026 1.00 0.00 C ATOM 190 C CYS A 15 1.356 5.411 0.957 1.00 0.00 C ATOM 191 O CYS A 15 1.702 6.235 1.796 1.00 0.00 O ATOM 192 CB CYS A 15 2.851 3.519 0.646 1.00 0.00 C ATOM 193 SG CYS A 15 3.763 2.484 -0.535 1.00 0.00 S ATOM 0 H CYS A 15 4.404 5.132 -0.247 1.00 0.00 H new ATOM 0 HA CYS A 15 1.825 4.619 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.498 3.781 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.011 2.958 1.056 1.00 0.00 H new ATOM 198 N LYS A 16 0.103 4.925 0.800 1.00 0.00 N ATOM 199 CA LYS A 16 -0.989 5.381 1.637 1.00 0.00 C ATOM 200 C LYS A 16 -1.528 4.205 2.462 1.00 0.00 C ATOM 201 O LYS A 16 -1.690 3.093 1.977 1.00 0.00 O ATOM 202 CB LYS A 16 -2.089 5.919 0.708 1.00 0.00 C ATOM 203 CG LYS A 16 -3.163 6.798 1.402 1.00 0.00 C ATOM 204 CD LYS A 16 -2.553 8.059 2.039 1.00 0.00 C ATOM 205 CE LYS A 16 -2.320 7.972 3.557 1.00 0.00 C ATOM 206 NZ LYS A 16 -2.009 9.269 4.158 1.00 0.00 N ATOM 0 H LYS A 16 -0.158 4.226 0.105 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.655 6.159 2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.621 6.503 -0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.586 5.074 0.231 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.919 7.090 0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.669 6.213 2.170 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.601 8.270 1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.210 8.905 1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.209 7.560 4.033 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.502 7.279 3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.862 9.151 5.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.145 9.654 3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.799 9.925 3.995 1.00 0.00 H new ATOM 220 N PHE A 17 -1.797 4.542 3.732 1.00 0.00 N ATOM 221 CA PHE A 17 -2.401 3.621 4.680 1.00 0.00 C ATOM 222 C PHE A 17 -3.540 4.407 5.338 1.00 0.00 C ATOM 223 O PHE A 17 -3.412 5.618 5.498 1.00 0.00 O ATOM 224 CB PHE A 17 -1.418 3.229 5.797 1.00 0.00 C ATOM 225 CG PHE A 17 -0.238 2.424 5.335 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.394 1.302 4.522 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.044 2.762 5.751 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.680 0.488 4.229 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.097 1.943 5.428 1.00 0.00 C ATOM 230 CZ PHE A 17 1.911 0.784 4.760 1.00 0.00 C ATOM 0 H PHE A 17 -1.598 5.463 4.122 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.718 2.713 4.168 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.056 4.137 6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.957 2.659 6.554 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.367 1.068 4.117 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.211 3.662 6.324 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.554 -0.373 3.589 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.097 2.232 5.715 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.730 0.090 4.644 1.00 0.00 H new ATOM 240 N PRO A 18 -4.632 3.699 5.733 1.00 0.00 N ATOM 241 CA PRO A 18 -4.976 2.345 5.290 1.00 0.00 C ATOM 242 C PRO A 18 -5.483 2.448 3.840 1.00 0.00 C ATOM 243 O PRO A 18 -6.314 3.299 3.549 1.00 0.00 O ATOM 244 CB PRO A 18 -6.126 1.933 6.218 1.00 0.00 C ATOM 245 CG PRO A 18 -6.764 3.248 6.672 1.00 0.00 C ATOM 246 CD PRO A 18 -5.636 4.285 6.618 1.00 0.00 C ATOM 0 HA PRO A 18 -4.148 1.637 5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.848 1.304 5.696 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.759 1.359 7.069 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.590 3.531 6.019 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.170 3.161 7.680 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.994 5.239 6.232 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.226 4.476 7.610 1.00 0.00 H new ATOM 254 N PHE A 19 -4.956 1.580 2.951 1.00 0.00 N ATOM 255 CA PHE A 19 -5.449 1.626 1.570 1.00 0.00 C ATOM 256 C PHE A 19 -6.455 0.477 1.444 1.00 0.00 C ATOM 257 O PHE A 19 -6.242 -0.616 1.955 1.00 0.00 O ATOM 258 CB PHE A 19 -4.367 1.556 0.470 1.00 0.00 C ATOM 259 CG PHE A 19 -3.609 0.225 0.386 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.527 -0.140 1.214 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.013 -0.682 -0.604 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.846 -1.332 1.002 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.325 -1.899 -0.806 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.235 -2.201 -0.007 1.00 0.00 C ATOM 0 H PHE A 19 -4.237 0.884 3.149 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.899 2.604 1.396 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.838 1.749 -0.494 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.647 2.356 0.639 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.225 0.513 2.020 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.866 -0.446 -1.223 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.004 -1.585 1.630 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.645 -2.586 -1.575 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.686 -3.116 -0.170 1.00 0.00 H new ATOM 274 N ARG A 20 -7.578 0.798 0.781 1.00 0.00 N ATOM 275 CA ARG A 20 -8.669 -0.153 0.635 1.00 0.00 C ATOM 276 C ARG A 20 -8.595 -0.759 -0.777 1.00 0.00 C ATOM 277 O ARG A 20 -8.605 -0.042 -1.770 1.00 0.00 O ATOM 278 CB ARG A 20 -9.981 0.614 0.879 1.00 0.00 C ATOM 279 CG ARG A 20 -11.157 -0.242 1.369 1.00 0.00 C ATOM 280 CD ARG A 20 -11.708 -1.297 0.360 1.00 0.00 C ATOM 281 NE ARG A 20 -11.664 -0.906 -1.074 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.204 0.225 -1.568 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.785 1.138 -0.803 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.117 0.439 -2.865 1.00 0.00 N ATOM 0 H ARG A 20 -7.745 1.704 0.344 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.610 -0.974 1.349 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.793 1.399 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.273 1.107 -0.048 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.847 -0.763 2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.973 0.424 1.648 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.141 -2.220 0.483 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.742 -1.520 0.625 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.195 -1.535 -1.726 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.837 1.000 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.180 1.979 -1.223 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.651 -0.242 -3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.516 1.286 -3.270 1.00 0.00 H new ATOM 298 N PHE A 21 -8.509 -2.098 -0.808 1.00 0.00 N ATOM 299 CA PHE A 21 -8.396 -2.848 -2.054 1.00 0.00 C ATOM 300 C PHE A 21 -9.274 -4.101 -1.895 1.00 0.00 C ATOM 301 O PHE A 21 -9.349 -4.682 -0.824 1.00 0.00 O ATOM 302 CB PHE A 21 -6.910 -3.186 -2.240 1.00 0.00 C ATOM 303 CG PHE A 21 -6.649 -4.258 -3.260 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.045 -4.098 -4.576 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.987 -5.420 -2.899 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.721 -5.041 -5.544 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.668 -6.377 -3.852 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.019 -6.183 -5.182 1.00 0.00 C ATOM 0 H PHE A 21 -8.516 -2.682 0.028 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.732 -2.300 -2.934 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.377 -2.282 -2.534 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.497 -3.502 -1.282 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.616 -3.225 -4.856 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.717 -5.583 -1.866 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.014 -4.886 -6.572 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.145 -7.275 -3.559 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.748 -6.915 -5.929 1.00 0.00 H new ATOM 318 N GLN A 22 -9.967 -4.472 -2.980 1.00 0.00 N ATOM 319 CA GLN A 22 -10.864 -5.633 -2.984 1.00 0.00 C ATOM 320 C GLN A 22 -11.968 -5.590 -1.888 1.00 0.00 C ATOM 321 O GLN A 22 -12.587 -6.605 -1.598 1.00 0.00 O ATOM 322 CB GLN A 22 -10.128 -6.998 -2.828 1.00 0.00 C ATOM 323 CG GLN A 22 -9.040 -7.337 -3.869 1.00 0.00 C ATOM 324 CD GLN A 22 -8.126 -8.500 -3.424 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.840 -9.393 -4.209 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.677 -8.470 -2.162 1.00 0.00 N ATOM 0 H GLN A 22 -9.922 -3.980 -3.872 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.322 -5.564 -3.971 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.669 -7.023 -1.840 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.877 -7.790 -2.852 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.517 -7.597 -4.814 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.431 -6.452 -4.052 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.943 -7.703 -1.544 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.069 -9.214 -1.819 1.00 0.00 H new ATOM 335 N GLY A 23 -12.182 -4.405 -1.285 1.00 0.00 N ATOM 336 CA GLY A 23 -13.184 -4.308 -0.219 1.00 0.00 C ATOM 337 C GLY A 23 -12.595 -4.512 1.196 1.00 0.00 C ATOM 338 O GLY A 23 -13.324 -4.513 2.179 1.00 0.00 O ATOM 0 H GLY A 23 -11.695 -3.537 -1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.663 -3.330 -0.268 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.961 -5.052 -0.392 1.00 0.00 H new ATOM 342 N THR A 24 -11.259 -4.668 1.261 1.00 0.00 N ATOM 343 CA THR A 24 -10.538 -4.865 2.517 1.00 0.00 C ATOM 344 C THR A 24 -9.500 -3.740 2.693 1.00 0.00 C ATOM 345 O THR A 24 -8.980 -3.208 1.723 1.00 0.00 O ATOM 346 CB THR A 24 -9.861 -6.249 2.440 1.00 0.00 C ATOM 347 OG1 THR A 24 -10.778 -7.222 1.976 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.241 -6.705 3.769 1.00 0.00 C ATOM 0 H THR A 24 -10.655 -4.660 0.439 1.00 0.00 H new ATOM 0 HA THR A 24 -11.207 -4.830 3.376 1.00 0.00 H new ATOM 0 HB THR A 24 -9.038 -6.144 1.733 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.334 -8.095 1.931 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.783 -7.686 3.639 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.481 -5.988 4.081 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.018 -6.765 4.531 1.00 0.00 H new ATOM 356 N SER A 25 -9.233 -3.402 3.970 1.00 0.00 N ATOM 357 CA SER A 25 -8.263 -2.377 4.336 1.00 0.00 C ATOM 358 C SER A 25 -6.893 -3.041 4.584 1.00 0.00 C ATOM 359 O SER A 25 -6.800 -4.121 5.154 1.00 0.00 O ATOM 360 CB SER A 25 -8.789 -1.691 5.605 1.00 0.00 C ATOM 361 OG SER A 25 -9.572 -2.627 6.343 1.00 0.00 O ATOM 0 H SER A 25 -9.690 -3.839 4.770 1.00 0.00 H new ATOM 0 HA SER A 25 -8.134 -1.639 3.545 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.958 -1.333 6.212 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.390 -0.821 5.342 1.00 0.00 H new ATOM 0 HG SER A 25 -9.912 -2.200 7.157 1.00 0.00 H new ATOM 367 N TYR A 26 -5.850 -2.338 4.101 1.00 0.00 N ATOM 368 CA TYR A 26 -4.472 -2.807 4.198 1.00 0.00 C ATOM 369 C TYR A 26 -3.571 -1.701 4.771 1.00 0.00 C ATOM 370 O TYR A 26 -3.625 -0.552 4.342 1.00 0.00 O ATOM 371 CB TYR A 26 -3.964 -3.118 2.792 1.00 0.00 C ATOM 372 CG TYR A 26 -4.703 -4.237 2.119 1.00 0.00 C ATOM 373 CD1 TYR A 26 -5.876 -3.992 1.417 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.210 -5.533 2.165 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.527 -5.027 0.771 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.868 -6.564 1.513 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.036 -6.314 0.811 1.00 0.00 C ATOM 378 OH TYR A 26 -6.718 -7.306 0.135 1.00 0.00 O ATOM 0 H TYR A 26 -5.948 -1.435 3.637 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.445 -3.685 4.843 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.045 -2.220 2.179 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -2.906 -3.373 2.846 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.280 -2.991 1.376 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.304 -5.741 2.715 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.436 -4.823 0.225 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.469 -7.567 1.552 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.361 -8.182 0.392 1.00 0.00 H new ATOM 388 N ASP A 27 -2.719 -2.141 5.723 1.00 0.00 N ATOM 389 CA ASP A 27 -1.770 -1.250 6.393 1.00 0.00 C ATOM 390 C ASP A 27 -0.314 -1.772 6.283 1.00 0.00 C ATOM 391 O ASP A 27 0.521 -1.514 7.144 1.00 0.00 O ATOM 392 CB ASP A 27 -2.213 -1.052 7.852 1.00 0.00 C ATOM 393 CG ASP A 27 -3.512 -0.232 7.897 1.00 0.00 C ATOM 394 OD1 ASP A 27 -4.589 -0.822 7.814 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.427 0.991 8.002 1.00 0.00 O ATOM 0 H ASP A 27 -2.676 -3.110 6.039 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.773 -0.281 5.894 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.367 -2.020 8.329 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.430 -0.541 8.413 1.00 0.00 H new ATOM 400 N SER A 28 -0.042 -2.519 5.183 1.00 0.00 N ATOM 401 CA SER A 28 1.304 -3.053 4.945 1.00 0.00 C ATOM 402 C SER A 28 1.371 -3.599 3.498 1.00 0.00 C ATOM 403 O SER A 28 0.336 -3.762 2.860 1.00 0.00 O ATOM 404 CB SER A 28 1.617 -4.151 5.990 1.00 0.00 C ATOM 405 OG SER A 28 0.609 -5.147 5.985 1.00 0.00 O ATOM 0 H SER A 28 -0.728 -2.756 4.466 1.00 0.00 H new ATOM 0 HA SER A 28 2.056 -2.271 5.054 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.584 -4.604 5.771 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.691 -3.706 6.982 1.00 0.00 H new ATOM 0 HG SER A 28 0.824 -5.834 6.650 1.00 0.00 H new ATOM 411 N CYS A 29 2.621 -3.857 3.022 1.00 0.00 N ATOM 412 CA CYS A 29 2.811 -4.393 1.655 1.00 0.00 C ATOM 413 C CYS A 29 2.053 -5.743 1.478 1.00 0.00 C ATOM 414 O CYS A 29 2.142 -6.607 2.339 1.00 0.00 O ATOM 415 CB CYS A 29 4.320 -4.625 1.304 1.00 0.00 C ATOM 416 SG CYS A 29 5.647 -3.644 2.078 1.00 0.00 S ATOM 0 H CYS A 29 3.482 -3.707 3.548 1.00 0.00 H new ATOM 0 HA CYS A 29 2.408 -3.639 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.536 -5.672 1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.417 -4.493 0.226 1.00 0.00 H new ATOM 0 HG CYS A 29 6.799 -4.034 1.619 1.00 0.00 H new ATOM 421 N THR A 30 1.344 -5.895 0.336 1.00 0.00 N ATOM 422 CA THR A 30 0.643 -7.142 0.009 1.00 0.00 C ATOM 423 C THR A 30 1.261 -7.702 -1.283 1.00 0.00 C ATOM 424 O THR A 30 2.106 -7.072 -1.907 1.00 0.00 O ATOM 425 CB THR A 30 -0.879 -6.907 -0.144 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.500 -8.160 -0.407 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.224 -5.913 -1.278 1.00 0.00 C ATOM 0 H THR A 30 1.247 -5.165 -0.370 1.00 0.00 H new ATOM 0 HA THR A 30 0.760 -7.862 0.818 1.00 0.00 H new ATOM 0 HB THR A 30 -1.246 -6.466 0.783 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.257 -8.284 0.203 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.305 -5.789 -1.337 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.759 -4.949 -1.071 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.851 -6.300 -2.227 1.00 0.00 H new ATOM 435 N THR A 31 0.778 -8.902 -1.647 1.00 0.00 N ATOM 436 CA THR A 31 1.212 -9.583 -2.863 1.00 0.00 C ATOM 437 C THR A 31 0.008 -10.006 -3.747 1.00 0.00 C ATOM 438 O THR A 31 0.165 -10.676 -4.759 1.00 0.00 O ATOM 439 CB THR A 31 2.073 -10.814 -2.489 1.00 0.00 C ATOM 440 OG1 THR A 31 1.578 -11.325 -1.260 1.00 0.00 O ATOM 441 CG2 THR A 31 3.582 -10.485 -2.397 1.00 0.00 C ATOM 0 H THR A 31 0.082 -9.417 -1.107 1.00 0.00 H new ATOM 0 HA THR A 31 1.811 -8.886 -3.449 1.00 0.00 H new ATOM 0 HB THR A 31 1.992 -11.562 -3.278 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.103 -12.109 -0.996 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.135 -11.386 -2.132 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.933 -10.114 -3.360 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.742 -9.723 -1.634 1.00 0.00 H new ATOM 449 N GLU A 32 -1.203 -9.609 -3.340 1.00 0.00 N ATOM 450 CA GLU A 32 -2.363 -10.020 -4.128 1.00 0.00 C ATOM 451 C GLU A 32 -2.374 -9.414 -5.556 1.00 0.00 C ATOM 452 O GLU A 32 -1.926 -8.300 -5.788 1.00 0.00 O ATOM 453 CB GLU A 32 -3.596 -9.539 -3.368 1.00 0.00 C ATOM 454 CG GLU A 32 -3.793 -10.261 -2.023 1.00 0.00 C ATOM 455 CD GLU A 32 -4.632 -9.387 -1.091 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.248 -8.246 -0.857 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.670 -9.827 -0.610 1.00 0.00 O ATOM 0 H GLU A 32 -1.398 -9.037 -2.518 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.340 -11.102 -4.256 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.511 -8.467 -3.190 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.480 -9.690 -3.988 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.287 -11.220 -2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.826 -10.473 -1.567 1.00 0.00 H new ATOM 464 N GLY A 33 -2.976 -10.206 -6.468 1.00 0.00 N ATOM 465 CA GLY A 33 -3.279 -9.748 -7.828 1.00 0.00 C ATOM 466 C GLY A 33 -2.136 -9.693 -8.860 1.00 0.00 C ATOM 467 O GLY A 33 -2.384 -9.313 -9.997 1.00 0.00 O ATOM 0 H GLY A 33 -3.260 -11.167 -6.280 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.057 -10.397 -8.230 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.706 -8.748 -7.753 1.00 0.00 H new ATOM 471 N ARG A 34 -0.903 -10.060 -8.463 1.00 0.00 N ATOM 472 CA ARG A 34 0.201 -9.972 -9.457 1.00 0.00 C ATOM 473 C ARG A 34 0.942 -11.323 -9.593 1.00 0.00 C ATOM 474 O ARG A 34 0.761 -12.221 -8.779 1.00 0.00 O ATOM 475 CB ARG A 34 1.168 -8.889 -8.981 1.00 0.00 C ATOM 476 CG ARG A 34 0.600 -7.465 -9.088 1.00 0.00 C ATOM 477 CD ARG A 34 1.686 -6.412 -8.789 1.00 0.00 C ATOM 478 NE ARG A 34 2.710 -6.351 -9.849 1.00 0.00 N ATOM 479 CZ ARG A 34 2.905 -5.309 -10.677 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.080 -4.272 -10.659 1.00 0.00 N ATOM 481 NH2 ARG A 34 3.947 -5.332 -11.498 1.00 0.00 N ATOM 0 H ARG A 34 -0.648 -10.397 -7.535 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.206 -9.726 -10.438 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.439 -9.086 -7.944 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.085 -8.950 -9.567 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.198 -7.304 -10.089 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.228 -7.347 -8.389 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.220 -5.433 -8.680 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.164 -6.645 -7.838 1.00 0.00 H new ATOM 0 HE ARG A 34 3.318 -7.162 -9.963 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.290 -4.260 -10.014 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.235 -3.486 -11.290 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.582 -6.130 -11.493 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.113 -4.552 -12.134 1.00 0.00 H new ATOM 495 N THR A 35 1.799 -11.408 -10.650 1.00 0.00 N ATOM 496 CA THR A 35 2.565 -12.629 -10.947 1.00 0.00 C ATOM 497 C THR A 35 4.109 -12.424 -11.102 1.00 0.00 C ATOM 498 O THR A 35 4.829 -13.367 -11.394 1.00 0.00 O ATOM 499 CB THR A 35 1.946 -13.242 -12.220 1.00 0.00 C ATOM 500 OG1 THR A 35 0.555 -12.986 -12.256 1.00 0.00 O ATOM 501 CG2 THR A 35 2.199 -14.749 -12.363 1.00 0.00 C ATOM 0 H THR A 35 1.968 -10.642 -11.302 1.00 0.00 H new ATOM 0 HA THR A 35 2.488 -13.298 -10.090 1.00 0.00 H new ATOM 0 HB THR A 35 2.443 -12.761 -13.062 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.171 -13.377 -13.068 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.735 -15.110 -13.281 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.272 -14.936 -12.401 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.770 -15.273 -11.509 1.00 0.00 H new ATOM 509 N ASP A 36 4.590 -11.184 -10.870 1.00 0.00 N ATOM 510 CA ASP A 36 6.008 -10.811 -11.006 1.00 0.00 C ATOM 511 C ASP A 36 6.764 -10.642 -9.643 1.00 0.00 C ATOM 512 O ASP A 36 7.665 -9.829 -9.507 1.00 0.00 O ATOM 513 CB ASP A 36 6.065 -9.514 -11.854 1.00 0.00 C ATOM 514 CG ASP A 36 5.187 -8.361 -11.312 1.00 0.00 C ATOM 515 OD1 ASP A 36 3.964 -8.487 -11.306 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.704 -7.330 -10.893 1.00 0.00 O ATOM 0 H ASP A 36 3.995 -10.408 -10.580 1.00 0.00 H new ATOM 0 HA ASP A 36 6.534 -11.629 -11.497 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.099 -9.174 -11.907 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.753 -9.745 -12.872 1.00 0.00 H new ATOM 521 N GLY A 37 6.346 -11.453 -8.644 1.00 0.00 N ATOM 522 CA GLY A 37 6.868 -11.555 -7.261 1.00 0.00 C ATOM 523 C GLY A 37 7.261 -10.276 -6.463 1.00 0.00 C ATOM 524 O GLY A 37 7.908 -10.344 -5.427 1.00 0.00 O ATOM 0 H GLY A 37 5.575 -12.104 -8.795 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.117 -12.082 -6.673 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.750 -12.194 -7.297 1.00 0.00 H new ATOM 528 N TYR A 38 6.685 -9.175 -6.947 1.00 0.00 N ATOM 529 CA TYR A 38 6.490 -7.855 -6.355 1.00 0.00 C ATOM 530 C TYR A 38 6.109 -7.944 -4.847 1.00 0.00 C ATOM 531 O TYR A 38 5.832 -8.990 -4.278 1.00 0.00 O ATOM 532 CB TYR A 38 5.186 -7.354 -7.074 1.00 0.00 C ATOM 533 CG TYR A 38 4.194 -8.508 -7.046 1.00 0.00 C ATOM 534 CD1 TYR A 38 3.477 -8.835 -5.910 1.00 0.00 C ATOM 535 CD2 TYR A 38 4.132 -9.418 -8.087 1.00 0.00 C ATOM 536 CE1 TYR A 38 2.891 -10.072 -5.790 1.00 0.00 C ATOM 537 CE2 TYR A 38 3.551 -10.657 -7.936 1.00 0.00 C ATOM 538 CZ TYR A 38 2.927 -11.010 -6.778 1.00 0.00 C ATOM 539 OH TYR A 38 2.371 -12.260 -6.612 1.00 0.00 O ATOM 0 H TYR A 38 6.293 -9.194 -7.889 1.00 0.00 H new ATOM 0 HA TYR A 38 7.386 -7.243 -6.455 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.777 -6.481 -6.566 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.401 -7.055 -8.100 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.377 -8.114 -5.112 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.551 -9.148 -9.045 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.378 -10.312 -4.870 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.591 -11.363 -8.752 1.00 0.00 H new ATOM 0 HH TYR A 38 1.831 -12.485 -7.398 1.00 0.00 H new ATOM 549 N ARG A 39 5.946 -6.731 -4.322 1.00 0.00 N ATOM 550 CA ARG A 39 5.292 -6.472 -3.024 1.00 0.00 C ATOM 551 C ARG A 39 4.617 -5.144 -3.363 1.00 0.00 C ATOM 552 O ARG A 39 5.213 -4.418 -4.143 1.00 0.00 O ATOM 553 CB ARG A 39 6.393 -6.286 -1.974 1.00 0.00 C ATOM 554 CG ARG A 39 7.077 -7.619 -1.615 1.00 0.00 C ATOM 555 CD ARG A 39 8.218 -7.476 -0.581 1.00 0.00 C ATOM 556 NE ARG A 39 8.604 -6.088 -0.311 1.00 0.00 N ATOM 557 CZ ARG A 39 9.442 -5.390 -1.108 1.00 0.00 C ATOM 558 NH1 ARG A 39 9.972 -5.959 -2.187 1.00 0.00 N ATOM 559 NH2 ARG A 39 9.719 -4.129 -0.802 1.00 0.00 N ATOM 0 H ARG A 39 6.267 -5.882 -4.787 1.00 0.00 H new ATOM 0 HA ARG A 39 4.618 -7.235 -2.634 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.139 -5.585 -2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.965 -5.844 -1.074 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.328 -8.307 -1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.477 -8.068 -2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.910 -7.945 0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.090 -8.022 -0.939 1.00 0.00 H new ATOM 0 HE ARG A 39 8.223 -5.628 0.516 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.746 -6.927 -2.416 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.604 -5.427 -2.785 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.301 -3.701 0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.350 -3.588 -1.393 1.00 0.00 H new ATOM 573 N TRP A 40 3.395 -4.830 -2.871 1.00 0.00 N ATOM 574 CA TRP A 40 2.844 -3.525 -3.257 1.00 0.00 C ATOM 575 C TRP A 40 1.898 -2.921 -2.205 1.00 0.00 C ATOM 576 O TRP A 40 1.399 -3.613 -1.326 1.00 0.00 O ATOM 577 CB TRP A 40 2.261 -3.568 -4.684 1.00 0.00 C ATOM 578 CG TRP A 40 1.016 -4.424 -4.752 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.987 -5.808 -4.937 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.358 -3.985 -4.693 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.300 -6.219 -5.013 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.155 -5.139 -4.865 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.953 -2.763 -4.511 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.516 -5.038 -4.858 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.349 -2.653 -4.499 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.128 -3.799 -4.676 1.00 0.00 C ATOM 0 H TRP A 40 2.820 -5.409 -2.260 1.00 0.00 H new ATOM 0 HA TRP A 40 3.675 -2.820 -3.286 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.025 -2.556 -5.012 1.00 0.00 H new ATOM 0 HB3 TRP A 40 3.010 -3.960 -5.372 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.854 -6.448 -5.008 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.597 -7.184 -5.158 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.343 -1.882 -4.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.121 -5.922 -4.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.819 -1.691 -4.354 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.205 -3.725 -4.672 1.00 0.00 H new ATOM 597 N CYS A 41 1.684 -1.593 -2.355 1.00 0.00 N ATOM 598 CA CYS A 41 0.781 -0.807 -1.528 1.00 0.00 C ATOM 599 C CYS A 41 -0.074 0.083 -2.439 1.00 0.00 C ATOM 600 O CYS A 41 0.382 0.492 -3.500 1.00 0.00 O ATOM 601 CB CYS A 41 1.603 0.136 -0.649 1.00 0.00 C ATOM 602 SG CYS A 41 2.319 1.523 -1.617 1.00 0.00 S ATOM 0 H CYS A 41 2.151 -1.040 -3.074 1.00 0.00 H new ATOM 0 HA CYS A 41 0.167 -1.478 -0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.972 0.535 0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.405 -0.423 -0.168 1.00 0.00 H new ATOM 607 N GLY A 42 -1.287 0.422 -1.969 1.00 0.00 N ATOM 608 CA GLY A 42 -2.067 1.415 -2.695 1.00 0.00 C ATOM 609 C GLY A 42 -1.549 2.805 -2.289 1.00 0.00 C ATOM 610 O GLY A 42 -0.951 2.968 -1.229 1.00 0.00 O ATOM 0 H GLY A 42 -1.725 0.040 -1.131 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.966 1.269 -3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.126 1.317 -2.458 1.00 0.00 H new ATOM 614 N THR A 43 -1.809 3.792 -3.170 1.00 0.00 N ATOM 615 CA THR A 43 -1.339 5.153 -2.881 1.00 0.00 C ATOM 616 C THR A 43 -2.499 6.131 -2.643 1.00 0.00 C ATOM 617 O THR A 43 -2.337 7.341 -2.729 1.00 0.00 O ATOM 618 CB THR A 43 -0.378 5.650 -3.988 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.240 4.734 -5.056 1.00 0.00 O ATOM 620 CG2 THR A 43 1.032 5.848 -3.437 1.00 0.00 C ATOM 0 H THR A 43 -2.318 3.679 -4.047 1.00 0.00 H new ATOM 0 HA THR A 43 -0.778 5.115 -1.947 1.00 0.00 H new ATOM 0 HB THR A 43 -0.822 6.580 -4.343 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.127 4.473 -5.380 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.688 6.197 -4.234 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.009 6.587 -2.636 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.407 4.901 -3.047 1.00 0.00 H new ATOM 628 N THR A 44 -3.654 5.541 -2.306 1.00 0.00 N ATOM 629 CA THR A 44 -4.836 6.316 -1.975 1.00 0.00 C ATOM 630 C THR A 44 -5.596 5.494 -0.935 1.00 0.00 C ATOM 631 O THR A 44 -5.290 4.329 -0.705 1.00 0.00 O ATOM 632 CB THR A 44 -5.681 6.579 -3.232 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.917 5.333 -3.871 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.959 7.540 -4.189 1.00 0.00 C ATOM 0 H THR A 44 -3.785 4.531 -2.258 1.00 0.00 H new ATOM 0 HA THR A 44 -4.582 7.298 -1.577 1.00 0.00 H new ATOM 0 HB THR A 44 -6.624 7.047 -2.950 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.835 5.310 -4.213 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.578 7.709 -5.070 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.779 8.489 -3.684 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.007 7.104 -4.493 1.00 0.00 H new ATOM 642 N GLU A 45 -6.585 6.164 -0.314 1.00 0.00 N ATOM 643 CA GLU A 45 -7.410 5.498 0.688 1.00 0.00 C ATOM 644 C GLU A 45 -8.270 4.394 0.032 1.00 0.00 C ATOM 645 O GLU A 45 -8.611 3.389 0.643 1.00 0.00 O ATOM 646 CB GLU A 45 -8.214 6.539 1.502 1.00 0.00 C ATOM 647 CG GLU A 45 -9.499 7.107 0.855 1.00 0.00 C ATOM 648 CD GLU A 45 -9.372 7.644 -0.585 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.367 8.270 -0.936 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.296 7.429 -1.366 1.00 0.00 O ATOM 0 H GLU A 45 -6.822 7.141 -0.488 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.778 4.984 1.412 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.488 6.084 2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.552 7.375 1.728 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.257 6.324 0.860 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.870 7.914 1.487 1.00 0.00 H new ATOM 657 N ASP A 46 -8.568 4.645 -1.258 1.00 0.00 N ATOM 658 CA ASP A 46 -9.339 3.726 -2.092 1.00 0.00 C ATOM 659 C ASP A 46 -8.461 3.398 -3.312 1.00 0.00 C ATOM 660 O ASP A 46 -8.300 4.192 -4.230 1.00 0.00 O ATOM 661 CB ASP A 46 -10.717 4.337 -2.448 1.00 0.00 C ATOM 662 CG ASP A 46 -11.645 3.315 -3.104 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.249 2.670 -4.070 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.762 3.115 -2.627 1.00 0.00 O ATOM 0 H ASP A 46 -8.277 5.493 -1.744 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.578 2.797 -1.574 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.186 4.724 -1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.576 5.183 -3.121 1.00 0.00 H new ATOM 669 N TYR A 47 -7.865 2.191 -3.246 1.00 0.00 N ATOM 670 CA TYR A 47 -6.965 1.784 -4.329 1.00 0.00 C ATOM 671 C TYR A 47 -7.763 1.382 -5.571 1.00 0.00 C ATOM 672 O TYR A 47 -7.356 1.654 -6.695 1.00 0.00 O ATOM 673 CB TYR A 47 -6.080 0.596 -3.896 1.00 0.00 C ATOM 674 CG TYR A 47 -5.281 0.084 -5.066 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.148 0.749 -5.500 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.689 -1.046 -5.763 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.440 0.282 -6.590 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.979 -1.514 -6.855 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.858 -0.834 -7.291 1.00 0.00 C ATOM 680 OH TYR A 47 -3.183 -1.233 -8.426 1.00 0.00 O ATOM 0 H TYR A 47 -7.984 1.514 -2.492 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.329 2.638 -4.564 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.408 0.907 -3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.703 -0.203 -3.495 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.816 1.638 -4.984 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.579 -1.570 -5.446 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.543 0.798 -6.900 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.301 -2.410 -7.366 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.035 -0.458 -9.008 1.00 0.00 H new ATOM 690 N ASP A 48 -8.894 0.694 -5.317 1.00 0.00 N ATOM 691 CA ASP A 48 -9.681 0.174 -6.432 1.00 0.00 C ATOM 692 C ASP A 48 -10.039 1.309 -7.424 1.00 0.00 C ATOM 693 O ASP A 48 -10.019 1.152 -8.641 1.00 0.00 O ATOM 694 CB ASP A 48 -10.934 -0.566 -5.911 1.00 0.00 C ATOM 695 CG ASP A 48 -10.578 -1.756 -4.988 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.887 -2.669 -5.426 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.993 -1.771 -3.828 1.00 0.00 O ATOM 0 H ASP A 48 -9.264 0.496 -4.388 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.082 -0.553 -6.980 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.566 0.135 -5.367 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.516 -0.929 -6.758 1.00 0.00 H new ATOM 702 N ARG A 49 -10.329 2.468 -6.806 1.00 0.00 N ATOM 703 CA ARG A 49 -10.611 3.725 -7.492 1.00 0.00 C ATOM 704 C ARG A 49 -9.452 4.128 -8.451 1.00 0.00 C ATOM 705 O ARG A 49 -9.620 4.094 -9.668 1.00 0.00 O ATOM 706 CB ARG A 49 -10.932 4.768 -6.388 1.00 0.00 C ATOM 707 CG ARG A 49 -10.880 6.269 -6.748 1.00 0.00 C ATOM 708 CD ARG A 49 -10.748 7.178 -5.472 1.00 0.00 C ATOM 709 NE ARG A 49 -9.729 8.194 -5.712 1.00 0.00 N ATOM 710 CZ ARG A 49 -9.008 8.778 -4.726 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.350 8.657 -3.451 1.00 0.00 N ATOM 712 NH2 ARG A 49 -7.904 9.433 -5.057 1.00 0.00 N ATOM 0 H ARG A 49 -10.373 2.550 -5.790 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.471 3.643 -8.157 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -11.932 4.553 -6.011 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.238 4.601 -5.564 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.036 6.453 -7.413 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -11.782 6.542 -7.295 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.704 7.650 -5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.479 6.573 -4.606 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.550 8.480 -6.675 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.174 8.114 -3.193 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.789 9.107 -2.728 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.617 9.488 -6.034 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.342 9.882 -4.334 1.00 0.00 H new ATOM 726 N ASP A 50 -8.304 4.530 -7.865 1.00 0.00 N ATOM 727 CA ASP A 50 -7.202 5.102 -8.654 1.00 0.00 C ATOM 728 C ASP A 50 -6.358 4.076 -9.433 1.00 0.00 C ATOM 729 O ASP A 50 -5.989 4.296 -10.579 1.00 0.00 O ATOM 730 CB ASP A 50 -6.279 5.921 -7.737 1.00 0.00 C ATOM 731 CG ASP A 50 -7.090 6.895 -6.888 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.490 6.497 -5.802 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.320 8.035 -7.299 1.00 0.00 O ATOM 0 H ASP A 50 -8.121 4.469 -6.863 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.681 5.729 -9.406 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.713 5.251 -7.090 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.555 6.471 -8.338 1.00 0.00 H new ATOM 738 N LYS A 51 -6.039 2.978 -8.724 1.00 0.00 N ATOM 739 CA LYS A 51 -5.257 1.842 -9.227 1.00 0.00 C ATOM 740 C LYS A 51 -3.739 2.081 -9.227 1.00 0.00 C ATOM 741 O LYS A 51 -2.985 1.272 -9.763 1.00 0.00 O ATOM 742 CB LYS A 51 -5.707 1.330 -10.600 1.00 0.00 C ATOM 743 CG LYS A 51 -7.260 1.140 -10.620 1.00 0.00 C ATOM 744 CD LYS A 51 -7.833 1.887 -11.818 1.00 0.00 C ATOM 745 CE LYS A 51 -9.299 1.576 -12.124 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.173 2.031 -11.050 1.00 0.00 N ATOM 0 H LYS A 51 -6.330 2.856 -7.754 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.470 1.059 -8.499 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.409 2.036 -11.376 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.214 0.384 -10.823 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.509 0.081 -10.682 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.698 1.517 -9.696 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.732 2.958 -11.643 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.234 1.650 -12.697 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.587 2.057 -13.059 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.423 0.502 -12.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.158 2.042 -11.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.091 1.386 -10.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.895 2.990 -10.759 1.00 0.00 H new ATOM 760 N LYS A 52 -3.324 3.198 -8.600 1.00 0.00 N ATOM 761 CA LYS A 52 -1.903 3.543 -8.595 1.00 0.00 C ATOM 762 C LYS A 52 -1.306 3.011 -7.286 1.00 0.00 C ATOM 763 O LYS A 52 -1.933 3.107 -6.231 1.00 0.00 O ATOM 764 CB LYS A 52 -1.701 5.072 -8.636 1.00 0.00 C ATOM 765 CG LYS A 52 -2.055 5.738 -9.985 1.00 0.00 C ATOM 766 CD LYS A 52 -0.908 5.810 -11.011 1.00 0.00 C ATOM 767 CE LYS A 52 0.315 6.599 -10.516 1.00 0.00 C ATOM 768 NZ LYS A 52 0.043 7.958 -10.040 1.00 0.00 N ATOM 0 H LYS A 52 -3.933 3.852 -8.108 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.422 3.108 -9.471 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.309 5.525 -7.853 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.660 5.293 -8.400 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.886 5.192 -10.433 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.408 6.751 -9.789 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.597 4.797 -11.267 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.280 6.270 -11.927 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.784 6.038 -9.708 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.041 6.656 -11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.616 8.151 -9.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.285 8.642 -10.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.966 8.047 -9.803 1.00 0.00 H new ATOM 782 N TYR A 53 -0.107 2.400 -7.425 1.00 0.00 N ATOM 783 CA TYR A 53 0.526 1.720 -6.301 1.00 0.00 C ATOM 784 C TYR A 53 2.050 1.921 -6.293 1.00 0.00 C ATOM 785 O TYR A 53 2.672 2.243 -7.297 1.00 0.00 O ATOM 786 CB TYR A 53 0.306 0.187 -6.456 1.00 0.00 C ATOM 787 CG TYR A 53 0.983 -0.375 -7.686 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.326 -0.383 -8.905 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.283 -0.872 -7.630 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.944 -0.868 -10.048 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.911 -1.341 -8.773 1.00 0.00 C ATOM 792 CZ TYR A 53 2.242 -1.342 -9.985 1.00 0.00 C ATOM 793 OH TYR A 53 2.855 -1.831 -11.125 1.00 0.00 O ATOM 0 H TYR A 53 0.425 2.370 -8.295 1.00 0.00 H new ATOM 0 HA TYR A 53 0.088 2.128 -5.390 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.687 -0.323 -5.571 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.763 -0.020 -6.507 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.684 -0.005 -8.967 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.807 -0.892 -6.686 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.412 -0.876 -10.988 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.926 -1.707 -8.718 1.00 0.00 H new ATOM 0 HH TYR A 53 3.765 -2.123 -10.908 1.00 0.00 H new ATOM 803 N GLY A 54 2.594 1.595 -5.109 1.00 0.00 N ATOM 804 CA GLY A 54 4.046 1.535 -4.879 1.00 0.00 C ATOM 805 C GLY A 54 4.434 0.068 -4.616 1.00 0.00 C ATOM 806 O GLY A 54 3.545 -0.766 -4.494 1.00 0.00 O ATOM 0 H GLY A 54 2.039 1.366 -4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.584 1.921 -5.745 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.322 2.159 -4.029 1.00 0.00 H new ATOM 810 N PHE A 55 5.763 -0.237 -4.508 1.00 0.00 N ATOM 811 CA PHE A 55 6.151 -1.646 -4.284 1.00 0.00 C ATOM 812 C PHE A 55 6.383 -1.984 -2.788 1.00 0.00 C ATOM 813 O PHE A 55 6.803 -3.082 -2.443 1.00 0.00 O ATOM 814 CB PHE A 55 7.338 -2.176 -5.133 1.00 0.00 C ATOM 815 CG PHE A 55 7.021 -2.803 -6.480 1.00 0.00 C ATOM 816 CD1 PHE A 55 5.739 -3.151 -6.916 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.087 -3.095 -7.324 1.00 0.00 C ATOM 818 CE1 PHE A 55 5.540 -3.753 -8.151 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.892 -3.688 -8.564 1.00 0.00 C ATOM 820 CZ PHE A 55 6.615 -4.023 -8.980 1.00 0.00 C ATOM 0 H PHE A 55 6.531 0.431 -4.569 1.00 0.00 H new ATOM 0 HA PHE A 55 5.270 -2.178 -4.644 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.025 -1.347 -5.303 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.872 -2.916 -4.537 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.889 -2.948 -6.281 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.091 -2.855 -7.007 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.540 -4.012 -8.467 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.738 -3.888 -9.205 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.459 -4.490 -9.941 1.00 0.00 H new