USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 373 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 TYR OH : rot 74:sc= 1.22 USER MOD Set 1.2: A 46 HIS : no HD1:sc= -0.358! C(o=0.86!,f=-13!) USER MOD Set 2.1: A 20 THR OG1 : rot -64:sc= 0.525 USER MOD Set 2.2: A 27 CYS SG : rot 95:sc= -0.192 USER MOD Single : A 10 LYS NZ :NH3+ -161:sc= -0.0549 (180deg=-0.241) USER MOD Single : A 14 MET CE :methyl -155:sc= -0.117 (180deg=-0.591) USER MOD Single : A 15 LYS NZ :NH3+ 160:sc= -0.0357 (180deg=-0.308) USER MOD Single : A 19 LYS NZ :NH3+ -158:sc= -0.0643 (180deg=-0.374) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.223 K(o=-0.22,f=-3.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 90:sc= -2.08 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.066) USER MOD Single : A 47 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.699) USER MOD Single : A 50 GLN : amide:sc= -0.0049 K(o=-0.0049,f=-0.85) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 8.025 10.390 2.933 1.00 0.00 N ATOM 89 CA LYS A 10 6.618 10.473 3.310 1.00 0.00 C ATOM 90 C LYS A 10 5.779 11.026 2.162 1.00 0.00 C ATOM 91 O LYS A 10 4.593 10.722 2.047 1.00 0.00 O ATOM 92 CB LYS A 10 6.452 11.355 4.549 1.00 0.00 C ATOM 93 CG LYS A 10 6.719 12.827 4.288 1.00 0.00 C ATOM 94 CD LYS A 10 5.895 13.715 5.205 1.00 0.00 C ATOM 95 CE LYS A 10 4.551 14.062 4.584 1.00 0.00 C ATOM 96 NZ LYS A 10 4.694 15.018 3.451 1.00 0.00 N ATOM 0 HA LYS A 10 6.269 9.466 3.539 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.438 11.241 4.933 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.129 11.004 5.328 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.779 13.037 4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.487 13.061 3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.737 13.209 6.158 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.446 14.631 5.418 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.068 13.151 4.232 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.900 14.494 5.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.778 15.475 3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.399 15.742 3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.004 14.505 2.601 1.00 0.00 H new ATOM 110 N GLU A 11 6.404 11.838 1.316 1.00 0.00 N ATOM 111 CA GLU A 11 5.714 12.432 0.177 1.00 0.00 C ATOM 112 C GLU A 11 4.978 11.366 -0.630 1.00 0.00 C ATOM 113 O GLU A 11 3.838 11.567 -1.051 1.00 0.00 O ATOM 114 CB GLU A 11 6.707 13.172 -0.721 1.00 0.00 C ATOM 115 CG GLU A 11 6.047 13.950 -1.847 1.00 0.00 C ATOM 116 CD GLU A 11 5.210 15.109 -1.343 1.00 0.00 C ATOM 117 OE1 GLU A 11 5.799 16.128 -0.925 1.00 0.00 O ATOM 118 OE2 GLU A 11 3.966 14.997 -1.366 1.00 0.00 O ATOM 0 H GLU A 11 7.386 12.100 1.398 1.00 0.00 H new ATOM 0 HA GLU A 11 4.982 13.143 0.560 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.293 13.859 -0.111 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.404 12.451 -1.149 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.815 14.328 -2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.416 13.277 -2.428 1.00 0.00 H new ATOM 125 N LEU A 12 5.638 10.233 -0.841 1.00 0.00 N ATOM 126 CA LEU A 12 5.048 9.134 -1.598 1.00 0.00 C ATOM 127 C LEU A 12 3.911 8.482 -0.816 1.00 0.00 C ATOM 128 O LEU A 12 2.903 8.072 -1.391 1.00 0.00 O ATOM 129 CB LEU A 12 6.114 8.090 -1.935 1.00 0.00 C ATOM 130 CG LEU A 12 7.406 8.626 -2.553 1.00 0.00 C ATOM 131 CD1 LEU A 12 8.419 7.506 -2.727 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.119 9.300 -3.887 1.00 0.00 C ATOM 0 H LEU A 12 6.582 10.051 -0.499 1.00 0.00 H new ATOM 0 HA LEU A 12 4.641 9.541 -2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.368 7.551 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.679 7.365 -2.623 1.00 0.00 H new ATOM 0 HG LEU A 12 7.829 9.369 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.332 7.906 -3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.647 7.068 -1.755 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.005 6.740 -3.382 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.050 9.676 -4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.673 8.578 -4.571 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.429 10.130 -3.734 1.00 0.00 H new ATOM 144 N LEU A 13 4.081 8.393 0.499 1.00 0.00 N ATOM 145 CA LEU A 13 3.068 7.793 1.361 1.00 0.00 C ATOM 146 C LEU A 13 1.789 8.623 1.358 1.00 0.00 C ATOM 147 O LEU A 13 0.687 8.082 1.277 1.00 0.00 O ATOM 148 CB LEU A 13 3.600 7.661 2.789 1.00 0.00 C ATOM 149 CG LEU A 13 2.558 7.371 3.870 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.257 5.881 3.935 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.035 7.880 5.222 1.00 0.00 C ATOM 0 H LEU A 13 4.909 8.728 0.991 1.00 0.00 H new ATOM 0 HA LEU A 13 2.836 6.801 0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.343 6.864 2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.117 8.585 3.049 1.00 0.00 H new ATOM 0 HG LEU A 13 1.639 7.896 3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.514 5.693 4.710 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.871 5.546 2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.171 5.335 4.169 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.281 7.665 5.979 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.968 7.384 5.489 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.198 8.956 5.169 1.00 0.00 H new ATOM 163 N MET A 14 1.944 9.940 1.444 1.00 0.00 N ATOM 164 CA MET A 14 0.801 10.846 1.447 1.00 0.00 C ATOM 165 C MET A 14 -0.005 10.708 0.159 1.00 0.00 C ATOM 166 O MET A 14 -1.234 10.783 0.172 1.00 0.00 O ATOM 167 CB MET A 14 1.269 12.292 1.618 1.00 0.00 C ATOM 168 CG MET A 14 2.053 12.530 2.898 1.00 0.00 C ATOM 169 SD MET A 14 0.997 12.992 4.284 1.00 0.00 S ATOM 170 CE MET A 14 0.479 14.632 3.783 1.00 0.00 C ATOM 0 H MET A 14 2.850 10.404 1.513 1.00 0.00 H new ATOM 0 HA MET A 14 0.159 10.579 2.287 1.00 0.00 H new ATOM 0 HB2 MET A 14 1.889 12.568 0.765 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.400 12.950 1.606 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.607 11.627 3.154 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.788 13.317 2.728 1.00 0.00 H new ATOM 0 HE1 MET A 14 0.213 15.215 4.665 1.00 0.00 H new ATOM 0 HE2 MET A 14 1.294 15.125 3.254 1.00 0.00 H new ATOM 0 HE3 MET A 14 -0.386 14.555 3.125 1.00 0.00 H new ATOM 180 N LYS A 15 0.695 10.507 -0.953 1.00 0.00 N ATOM 181 CA LYS A 15 0.045 10.359 -2.250 1.00 0.00 C ATOM 182 C LYS A 15 -0.653 9.007 -2.356 1.00 0.00 C ATOM 183 O LYS A 15 -1.819 8.928 -2.746 1.00 0.00 O ATOM 184 CB LYS A 15 1.071 10.505 -3.376 1.00 0.00 C ATOM 185 CG LYS A 15 1.340 11.947 -3.769 1.00 0.00 C ATOM 186 CD LYS A 15 2.365 12.038 -4.888 1.00 0.00 C ATOM 187 CE LYS A 15 1.744 11.719 -6.239 1.00 0.00 C ATOM 188 NZ LYS A 15 0.783 12.772 -6.671 1.00 0.00 N ATOM 0 H LYS A 15 1.713 10.443 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.705 11.144 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.007 10.041 -3.066 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.719 9.958 -4.251 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.410 12.418 -4.087 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.697 12.501 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.793 13.040 -4.910 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.184 11.346 -4.690 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.532 11.618 -6.986 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.231 10.759 -6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.641 12.712 -7.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.127 12.631 -6.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.163 13.709 -6.428 1.00 0.00 H new ATOM 202 N LEU A 16 0.065 7.946 -2.007 1.00 0.00 N ATOM 203 CA LEU A 16 -0.486 6.596 -2.062 1.00 0.00 C ATOM 204 C LEU A 16 -1.710 6.471 -1.160 1.00 0.00 C ATOM 205 O LEU A 16 -2.506 5.543 -1.302 1.00 0.00 O ATOM 206 CB LEU A 16 0.573 5.573 -1.648 1.00 0.00 C ATOM 207 CG LEU A 16 0.133 4.109 -1.657 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.018 3.606 -3.084 1.00 0.00 C ATOM 209 CD2 LEU A 16 1.125 3.249 -0.888 1.00 0.00 C ATOM 0 H LEU A 16 1.031 7.994 -1.683 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.792 6.397 -3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.430 5.678 -2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.917 5.822 -0.644 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.837 4.038 -1.164 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.332 2.562 -3.071 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.767 4.204 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.937 3.691 -3.603 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.796 2.210 -0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.109 3.325 -1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.182 3.595 0.144 1.00 0.00 H new ATOM 221 N ARG A 17 -1.853 7.412 -0.232 1.00 0.00 N ATOM 222 CA ARG A 17 -2.981 7.407 0.693 1.00 0.00 C ATOM 223 C ARG A 17 -4.293 7.643 -0.049 1.00 0.00 C ATOM 224 O ARG A 17 -5.291 6.967 0.204 1.00 0.00 O ATOM 225 CB ARG A 17 -2.790 8.478 1.768 1.00 0.00 C ATOM 226 CG ARG A 17 -3.487 8.156 3.080 1.00 0.00 C ATOM 227 CD ARG A 17 -3.319 9.279 4.091 1.00 0.00 C ATOM 228 NE ARG A 17 -4.356 10.298 3.954 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.649 10.062 4.148 1.00 0.00 C ATOM 230 NH1 ARG A 17 -6.061 8.848 4.486 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.532 11.042 4.005 1.00 0.00 N ATOM 0 H ARG A 17 -1.203 8.187 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.025 6.428 1.169 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.724 8.607 1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.165 9.430 1.391 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.548 7.985 2.897 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.082 7.231 3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.347 8.866 5.099 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.339 9.739 3.962 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.072 11.243 3.695 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.385 8.093 4.598 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.054 8.669 4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.218 11.977 3.746 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.524 10.860 4.154 1.00 0.00 H new ATOM 245 N ARG A 18 -4.285 8.607 -0.964 1.00 0.00 N ATOM 246 CA ARG A 18 -5.475 8.934 -1.740 1.00 0.00 C ATOM 247 C ARG A 18 -5.584 8.037 -2.970 1.00 0.00 C ATOM 248 O ARG A 18 -6.455 8.231 -3.818 1.00 0.00 O ATOM 249 CB ARG A 18 -5.443 10.402 -2.168 1.00 0.00 C ATOM 250 CG ARG A 18 -4.312 10.733 -3.128 1.00 0.00 C ATOM 251 CD ARG A 18 -4.304 12.210 -3.492 1.00 0.00 C ATOM 252 NE ARG A 18 -5.451 12.575 -4.319 1.00 0.00 N ATOM 253 CZ ARG A 18 -6.642 12.894 -3.825 1.00 0.00 C ATOM 254 NH1 ARG A 18 -6.841 12.893 -2.514 1.00 0.00 N ATOM 255 NH2 ARG A 18 -7.636 13.216 -4.642 1.00 0.00 N ATOM 0 H ARG A 18 -3.467 9.175 -1.186 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.348 8.766 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.393 10.655 -2.638 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.350 11.028 -1.281 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.358 10.464 -2.675 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.415 10.135 -4.033 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.309 12.808 -2.581 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.383 12.447 -4.024 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.331 12.586 -5.332 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.079 12.647 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.756 13.138 -2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.486 13.219 -5.651 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.550 13.461 -4.261 1.00 0.00 H new ATOM 269 N LYS A 19 -4.695 7.054 -3.060 1.00 0.00 N ATOM 270 CA LYS A 19 -4.691 6.126 -4.185 1.00 0.00 C ATOM 271 C LYS A 19 -5.261 4.772 -3.775 1.00 0.00 C ATOM 272 O LYS A 19 -6.090 4.196 -4.480 1.00 0.00 O ATOM 273 CB LYS A 19 -3.269 5.951 -4.723 1.00 0.00 C ATOM 274 CG LYS A 19 -2.891 6.969 -5.785 1.00 0.00 C ATOM 275 CD LYS A 19 -3.450 6.590 -7.146 1.00 0.00 C ATOM 276 CE LYS A 19 -3.544 7.797 -8.067 1.00 0.00 C ATOM 277 NZ LYS A 19 -4.574 8.768 -7.604 1.00 0.00 N ATOM 0 H LYS A 19 -3.967 6.879 -2.367 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.321 6.543 -4.970 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.565 6.024 -3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.168 4.949 -5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.265 7.952 -5.498 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.805 7.047 -5.846 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.815 5.831 -7.603 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.438 6.147 -7.024 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.574 8.292 -8.117 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.785 7.465 -9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.877 9.361 -8.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.394 8.251 -7.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.172 9.371 -6.858 1.00 0.00 H new ATOM 291 N THR A 20 -4.811 4.268 -2.630 1.00 0.00 N ATOM 292 CA THR A 20 -5.277 2.982 -2.126 1.00 0.00 C ATOM 293 C THR A 20 -6.351 3.165 -1.060 1.00 0.00 C ATOM 294 O THR A 20 -7.312 2.400 -0.995 1.00 0.00 O ATOM 295 CB THR A 20 -4.118 2.158 -1.535 1.00 0.00 C ATOM 296 OG1 THR A 20 -3.457 2.907 -0.509 1.00 0.00 O ATOM 297 CG2 THR A 20 -3.118 1.776 -2.616 1.00 0.00 C ATOM 0 H THR A 20 -4.124 4.731 -2.034 1.00 0.00 H new ATOM 0 HA THR A 20 -5.700 2.444 -2.975 1.00 0.00 H new ATOM 0 HB THR A 20 -4.532 1.245 -1.108 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.048 3.707 -0.900 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.309 1.195 -2.174 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.618 1.180 -3.380 1.00 0.00 H new ATOM 0 HG23 THR A 20 -2.710 2.679 -3.070 1.00 0.00 H new ATOM 305 N GLY A 21 -6.181 4.186 -0.224 1.00 0.00 N ATOM 306 CA GLY A 21 -7.144 4.451 0.828 1.00 0.00 C ATOM 307 C GLY A 21 -6.996 3.504 2.002 1.00 0.00 C ATOM 308 O GLY A 21 -7.973 3.191 2.684 1.00 0.00 O ATOM 0 H GLY A 21 -5.394 4.834 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.024 5.477 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.152 4.367 0.423 1.00 0.00 H new ATOM 312 N TYR A 22 -5.773 3.044 2.238 1.00 0.00 N ATOM 313 CA TYR A 22 -5.501 2.123 3.336 1.00 0.00 C ATOM 314 C TYR A 22 -4.827 2.845 4.498 1.00 0.00 C ATOM 315 O TYR A 22 -4.325 3.959 4.345 1.00 0.00 O ATOM 316 CB TYR A 22 -4.618 0.971 2.855 1.00 0.00 C ATOM 317 CG TYR A 22 -5.336 -0.008 1.954 1.00 0.00 C ATOM 318 CD1 TYR A 22 -5.878 0.402 0.742 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.475 -1.343 2.315 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.536 -0.488 -0.084 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.130 -2.240 1.495 1.00 0.00 C ATOM 322 CZ TYR A 22 -6.659 -1.808 0.296 1.00 0.00 C ATOM 323 OH TYR A 22 -7.313 -2.699 -0.523 1.00 0.00 O ATOM 0 H TYR A 22 -4.954 3.293 1.684 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.452 1.722 3.685 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.760 1.380 2.322 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.229 0.436 3.722 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.783 1.435 0.441 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.063 -1.685 3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.952 -0.152 -1.022 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.228 -3.274 1.790 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.747 -2.910 -1.295 1.00 0.00 H new ATOM 333 N SER A 23 -4.819 2.202 5.661 1.00 0.00 N ATOM 334 CA SER A 23 -4.209 2.782 6.852 1.00 0.00 C ATOM 335 C SER A 23 -2.794 3.270 6.555 1.00 0.00 C ATOM 336 O SER A 23 -2.045 2.627 5.820 1.00 0.00 O ATOM 337 CB SER A 23 -4.180 1.757 7.987 1.00 0.00 C ATOM 338 OG SER A 23 -5.358 1.830 8.771 1.00 0.00 O ATOM 0 H SER A 23 -5.228 1.279 5.804 1.00 0.00 H new ATOM 0 HA SER A 23 -4.812 3.636 7.160 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.077 0.754 7.573 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.308 1.933 8.618 1.00 0.00 H new ATOM 0 HG SER A 23 -5.315 1.164 9.488 1.00 0.00 H new ATOM 344 N PHE A 24 -2.435 4.411 7.133 1.00 0.00 N ATOM 345 CA PHE A 24 -1.111 4.987 6.931 1.00 0.00 C ATOM 346 C PHE A 24 -0.033 3.909 6.997 1.00 0.00 C ATOM 347 O PHE A 24 0.680 3.668 6.023 1.00 0.00 O ATOM 348 CB PHE A 24 -0.835 6.065 7.981 1.00 0.00 C ATOM 349 CG PHE A 24 -1.311 7.432 7.578 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.641 8.153 6.602 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.427 7.995 8.174 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.077 9.410 6.228 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.868 9.251 7.803 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.191 9.960 6.830 1.00 0.00 C ATOM 0 H PHE A 24 -3.043 4.955 7.745 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.087 5.440 5.940 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.318 5.782 8.916 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.237 6.105 8.176 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.232 7.728 6.128 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.959 7.446 8.937 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.547 9.961 5.466 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.741 9.678 8.274 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.533 10.943 6.541 1.00 0.00 H new ATOM 364 N VAL A 25 0.080 3.263 8.153 1.00 0.00 N ATOM 365 CA VAL A 25 1.069 2.210 8.347 1.00 0.00 C ATOM 366 C VAL A 25 1.052 1.220 7.189 1.00 0.00 C ATOM 367 O VAL A 25 2.099 0.856 6.654 1.00 0.00 O ATOM 368 CB VAL A 25 0.827 1.448 9.663 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.869 0.355 9.847 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.836 2.408 10.844 1.00 0.00 C ATOM 0 H VAL A 25 -0.502 3.451 8.970 1.00 0.00 H new ATOM 0 HA VAL A 25 2.044 2.696 8.391 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.155 0.977 9.614 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.682 -0.172 10.782 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.810 -0.348 9.016 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.863 0.801 9.875 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.663 1.852 11.766 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.802 2.909 10.898 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.049 3.151 10.715 1.00 0.00 H new ATOM 380 N ASN A 26 -0.145 0.786 6.805 1.00 0.00 N ATOM 381 CA ASN A 26 -0.299 -0.163 5.709 1.00 0.00 C ATOM 382 C ASN A 26 0.345 0.370 4.433 1.00 0.00 C ATOM 383 O ASN A 26 1.310 -0.204 3.926 1.00 0.00 O ATOM 384 CB ASN A 26 -1.781 -0.454 5.463 1.00 0.00 C ATOM 385 CG ASN A 26 -2.285 -1.625 6.284 1.00 0.00 C ATOM 386 OD1 ASN A 26 -3.208 -1.484 7.085 1.00 0.00 O ATOM 387 ND2 ASN A 26 -1.677 -2.790 6.087 1.00 0.00 N ATOM 0 H ASN A 26 -1.022 1.077 7.237 1.00 0.00 H new ATOM 0 HA ASN A 26 0.204 -1.088 5.989 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.367 0.433 5.703 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.937 -0.662 4.404 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.972 -3.614 6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.916 -2.860 5.412 1.00 0.00 H new ATOM 394 N CYS A 27 -0.194 1.470 3.920 1.00 0.00 N ATOM 395 CA CYS A 27 0.328 2.081 2.703 1.00 0.00 C ATOM 396 C CYS A 27 1.851 2.159 2.743 1.00 0.00 C ATOM 397 O CYS A 27 2.527 1.813 1.773 1.00 0.00 O ATOM 398 CB CYS A 27 -0.261 3.480 2.516 1.00 0.00 C ATOM 399 SG CYS A 27 -2.069 3.524 2.505 1.00 0.00 S ATOM 0 H CYS A 27 -0.992 1.957 4.328 1.00 0.00 H new ATOM 0 HA CYS A 27 0.036 1.456 1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.103 4.126 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.108 3.895 1.578 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.504 3.800 3.699 1.00 0.00 H new ATOM 405 N LYS A 28 2.385 2.616 3.870 1.00 0.00 N ATOM 406 CA LYS A 28 3.828 2.740 4.038 1.00 0.00 C ATOM 407 C LYS A 28 4.519 1.399 3.816 1.00 0.00 C ATOM 408 O LYS A 28 5.530 1.318 3.118 1.00 0.00 O ATOM 409 CB LYS A 28 4.156 3.270 5.436 1.00 0.00 C ATOM 410 CG LYS A 28 5.433 4.089 5.492 1.00 0.00 C ATOM 411 CD LYS A 28 6.664 3.200 5.555 1.00 0.00 C ATOM 412 CE LYS A 28 7.916 4.003 5.872 1.00 0.00 C ATOM 413 NZ LYS A 28 9.051 3.126 6.273 1.00 0.00 N ATOM 0 H LYS A 28 1.840 2.907 4.681 1.00 0.00 H new ATOM 0 HA LYS A 28 4.196 3.446 3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.326 3.883 5.787 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.244 2.428 6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.492 4.732 4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.410 4.742 6.365 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.521 2.432 6.315 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.792 2.686 4.602 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.202 4.590 4.999 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.701 4.709 6.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.885 3.711 6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.788 2.584 7.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.273 2.469 5.498 1.00 0.00 H new ATOM 427 N LYS A 29 3.966 0.348 4.412 1.00 0.00 N ATOM 428 CA LYS A 29 4.527 -0.991 4.277 1.00 0.00 C ATOM 429 C LYS A 29 4.528 -1.437 2.818 1.00 0.00 C ATOM 430 O LYS A 29 5.453 -2.110 2.366 1.00 0.00 O ATOM 431 CB LYS A 29 3.732 -1.987 5.125 1.00 0.00 C ATOM 432 CG LYS A 29 4.564 -3.150 5.637 1.00 0.00 C ATOM 433 CD LYS A 29 3.829 -3.931 6.713 1.00 0.00 C ATOM 434 CE LYS A 29 2.762 -4.835 6.114 1.00 0.00 C ATOM 435 NZ LYS A 29 1.866 -5.403 7.159 1.00 0.00 N ATOM 0 H LYS A 29 3.129 0.398 4.993 1.00 0.00 H new ATOM 0 HA LYS A 29 5.558 -0.963 4.630 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.296 -1.461 5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.904 -2.376 4.532 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.811 -3.814 4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.506 -2.776 6.037 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.541 -4.532 7.279 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.367 -3.238 7.416 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.169 -4.270 5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.240 -5.646 5.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.153 -6.013 6.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.428 -5.963 7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.390 -4.630 7.666 1.00 0.00 H new ATOM 449 N ALA A 30 3.485 -1.056 2.087 1.00 0.00 N ATOM 450 CA ALA A 30 3.368 -1.413 0.679 1.00 0.00 C ATOM 451 C ALA A 30 4.454 -0.737 -0.151 1.00 0.00 C ATOM 452 O ALA A 30 4.995 -1.330 -1.085 1.00 0.00 O ATOM 453 CB ALA A 30 1.990 -1.041 0.153 1.00 0.00 C ATOM 0 H ALA A 30 2.709 -0.500 2.447 1.00 0.00 H new ATOM 0 HA ALA A 30 3.499 -2.492 0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.917 -1.313 -0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.228 -1.575 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.837 0.033 0.262 1.00 0.00 H new ATOM 459 N LEU A 31 4.767 0.507 0.194 1.00 0.00 N ATOM 460 CA LEU A 31 5.788 1.265 -0.521 1.00 0.00 C ATOM 461 C LEU A 31 7.162 0.627 -0.345 1.00 0.00 C ATOM 462 O LEU A 31 7.983 0.637 -1.262 1.00 0.00 O ATOM 463 CB LEU A 31 5.818 2.712 -0.024 1.00 0.00 C ATOM 464 CG LEU A 31 4.736 3.636 -0.583 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.619 4.894 0.263 1.00 0.00 C ATOM 466 CD2 LEU A 31 5.036 3.992 -2.032 1.00 0.00 C ATOM 0 H LEU A 31 4.329 1.012 0.964 1.00 0.00 H new ATOM 0 HA LEU A 31 5.536 1.256 -1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.735 2.704 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.792 3.138 -0.266 1.00 0.00 H new ATOM 0 HG LEU A 31 3.782 3.110 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.844 5.540 -0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.357 4.622 1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.572 5.424 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.256 4.650 -2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.999 4.499 -2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.068 3.082 -2.631 1.00 0.00 H new ATOM 478 N GLU A 32 7.404 0.069 0.837 1.00 0.00 N ATOM 479 CA GLU A 32 8.678 -0.576 1.131 1.00 0.00 C ATOM 480 C GLU A 32 8.786 -1.920 0.416 1.00 0.00 C ATOM 481 O GLU A 32 9.736 -2.168 -0.327 1.00 0.00 O ATOM 482 CB GLU A 32 8.839 -0.773 2.639 1.00 0.00 C ATOM 483 CG GLU A 32 9.211 0.498 3.384 1.00 0.00 C ATOM 484 CD GLU A 32 10.567 1.040 2.973 1.00 0.00 C ATOM 485 OE1 GLU A 32 11.582 0.597 3.551 1.00 0.00 O ATOM 486 OE2 GLU A 32 10.613 1.905 2.074 1.00 0.00 O ATOM 0 H GLU A 32 6.735 0.051 1.606 1.00 0.00 H new ATOM 0 HA GLU A 32 9.476 0.073 0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.907 -1.163 3.047 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.606 -1.527 2.818 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.450 1.257 3.202 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.213 0.299 4.456 1.00 0.00 H new ATOM 493 N THR A 33 7.804 -2.786 0.647 1.00 0.00 N ATOM 494 CA THR A 33 7.787 -4.105 0.028 1.00 0.00 C ATOM 495 C THR A 33 7.862 -4.001 -1.491 1.00 0.00 C ATOM 496 O THR A 33 8.574 -4.768 -2.141 1.00 0.00 O ATOM 497 CB THR A 33 6.521 -4.892 0.416 1.00 0.00 C ATOM 498 OG1 THR A 33 6.775 -6.299 0.335 1.00 0.00 O ATOM 499 CG2 THR A 33 5.358 -4.528 -0.494 1.00 0.00 C ATOM 0 H THR A 33 7.010 -2.597 1.259 1.00 0.00 H new ATOM 0 HA THR A 33 8.664 -4.638 0.396 1.00 0.00 H new ATOM 0 HB THR A 33 6.256 -4.630 1.440 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.966 -6.792 0.585 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.475 -5.096 -0.201 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.149 -3.462 -0.408 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.616 -4.765 -1.526 1.00 0.00 H new ATOM 507 N CYS A 34 7.124 -3.049 -2.050 1.00 0.00 N ATOM 508 CA CYS A 34 7.106 -2.845 -3.494 1.00 0.00 C ATOM 509 C CYS A 34 8.391 -2.169 -3.964 1.00 0.00 C ATOM 510 O CYS A 34 9.085 -2.677 -4.843 1.00 0.00 O ATOM 511 CB CYS A 34 5.896 -2.001 -3.896 1.00 0.00 C ATOM 512 SG CYS A 34 4.311 -2.855 -3.726 1.00 0.00 S ATOM 0 H CYS A 34 6.530 -2.406 -1.526 1.00 0.00 H new ATOM 0 HA CYS A 34 7.034 -3.822 -3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.877 -1.098 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.016 -1.683 -4.932 1.00 0.00 H new ATOM 0 HG CYS A 34 3.836 -2.654 -2.533 1.00 0.00 H new ATOM 518 N GLY A 35 8.700 -1.020 -3.371 1.00 0.00 N ATOM 519 CA GLY A 35 9.899 -0.293 -3.742 1.00 0.00 C ATOM 520 C GLY A 35 9.592 1.071 -4.327 1.00 0.00 C ATOM 521 O GLY A 35 10.101 1.428 -5.389 1.00 0.00 O ATOM 0 H GLY A 35 8.141 -0.580 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.534 -0.174 -2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.465 -0.877 -4.468 1.00 0.00 H new ATOM 525 N GLY A 36 8.756 1.837 -3.633 1.00 0.00 N ATOM 526 CA GLY A 36 8.394 3.160 -4.106 1.00 0.00 C ATOM 527 C GLY A 36 7.725 3.127 -5.466 1.00 0.00 C ATOM 528 O GLY A 36 8.074 3.902 -6.356 1.00 0.00 O ATOM 0 H GLY A 36 8.323 1.564 -2.751 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.723 3.629 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.288 3.781 -4.160 1.00 0.00 H new ATOM 532 N ASP A 37 6.763 2.225 -5.628 1.00 0.00 N ATOM 533 CA ASP A 37 6.044 2.093 -6.890 1.00 0.00 C ATOM 534 C ASP A 37 4.544 2.278 -6.682 1.00 0.00 C ATOM 535 O ASP A 37 3.790 1.305 -6.624 1.00 0.00 O ATOM 536 CB ASP A 37 6.320 0.726 -7.518 1.00 0.00 C ATOM 537 CG ASP A 37 7.552 0.733 -8.402 1.00 0.00 C ATOM 538 OD1 ASP A 37 7.472 1.270 -9.527 1.00 0.00 O ATOM 539 OD2 ASP A 37 8.596 0.204 -7.967 1.00 0.00 O ATOM 0 H ASP A 37 6.463 1.575 -4.902 1.00 0.00 H new ATOM 0 HA ASP A 37 6.398 2.872 -7.565 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.447 -0.014 -6.728 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.456 0.419 -8.107 1.00 0.00 H new ATOM 544 N LEU A 38 4.117 3.530 -6.569 1.00 0.00 N ATOM 545 CA LEU A 38 2.707 3.843 -6.366 1.00 0.00 C ATOM 546 C LEU A 38 1.817 2.845 -7.101 1.00 0.00 C ATOM 547 O LEU A 38 0.769 2.442 -6.595 1.00 0.00 O ATOM 548 CB LEU A 38 2.405 5.263 -6.847 1.00 0.00 C ATOM 549 CG LEU A 38 2.558 6.372 -5.805 1.00 0.00 C ATOM 550 CD1 LEU A 38 1.383 6.363 -4.840 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.871 6.217 -5.052 1.00 0.00 C ATOM 0 H LEU A 38 4.727 4.346 -6.615 1.00 0.00 H new ATOM 0 HA LEU A 38 2.495 3.775 -5.299 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.062 5.488 -7.687 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.383 5.287 -7.226 1.00 0.00 H new ATOM 0 HG LEU A 38 2.569 7.332 -6.322 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.509 7.159 -4.106 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.457 6.522 -5.393 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.339 5.401 -4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.964 7.014 -4.315 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.889 5.251 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.702 6.274 -5.755 1.00 0.00 H new ATOM 563 N LYS A 39 2.242 2.449 -8.296 1.00 0.00 N ATOM 564 CA LYS A 39 1.486 1.496 -9.100 1.00 0.00 C ATOM 565 C LYS A 39 1.360 0.157 -8.380 1.00 0.00 C ATOM 566 O LYS A 39 0.260 -0.261 -8.018 1.00 0.00 O ATOM 567 CB LYS A 39 2.162 1.294 -10.458 1.00 0.00 C ATOM 568 CG LYS A 39 1.470 0.266 -11.335 1.00 0.00 C ATOM 569 CD LYS A 39 1.814 0.461 -12.802 1.00 0.00 C ATOM 570 CE LYS A 39 0.794 -0.211 -13.708 1.00 0.00 C ATOM 571 NZ LYS A 39 1.117 -0.014 -15.149 1.00 0.00 N ATOM 0 H LYS A 39 3.106 2.774 -8.729 1.00 0.00 H new ATOM 0 HA LYS A 39 0.486 1.902 -9.255 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.192 2.248 -10.985 1.00 0.00 H new ATOM 0 HB3 LYS A 39 3.195 0.986 -10.298 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.763 -0.736 -11.022 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.391 0.340 -11.201 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.857 1.526 -13.028 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.805 0.053 -13.002 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.758 -1.278 -13.486 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.197 0.191 -13.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.399 -0.487 -15.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.126 1.003 -15.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 2.052 -0.420 -15.354 1.00 0.00 H new ATOM 585 N GLN A 40 2.492 -0.508 -8.174 1.00 0.00 N ATOM 586 CA GLN A 40 2.506 -1.799 -7.496 1.00 0.00 C ATOM 587 C GLN A 40 1.921 -1.683 -6.092 1.00 0.00 C ATOM 588 O GLN A 40 1.087 -2.493 -5.688 1.00 0.00 O ATOM 589 CB GLN A 40 3.933 -2.345 -7.423 1.00 0.00 C ATOM 590 CG GLN A 40 4.325 -3.186 -8.627 1.00 0.00 C ATOM 591 CD GLN A 40 3.814 -4.611 -8.535 1.00 0.00 C ATOM 592 OE1 GLN A 40 4.065 -5.310 -7.552 1.00 0.00 O ATOM 593 NE2 GLN A 40 3.093 -5.049 -9.560 1.00 0.00 N ATOM 0 H GLN A 40 3.411 -0.175 -8.466 1.00 0.00 H new ATOM 0 HA GLN A 40 1.889 -2.490 -8.071 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.628 -1.510 -7.331 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.037 -2.947 -6.520 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.934 -2.722 -9.532 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.411 -3.199 -8.718 1.00 0.00 H new ATOM 0 HE21 GLN A 40 2.910 -4.435 -10.354 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.722 -5.999 -9.554 1.00 0.00 H new ATOM 602 N ALA A 41 2.364 -0.671 -5.353 1.00 0.00 N ATOM 603 CA ALA A 41 1.883 -0.449 -3.995 1.00 0.00 C ATOM 604 C ALA A 41 0.418 -0.849 -3.859 1.00 0.00 C ATOM 605 O ALA A 41 0.027 -1.477 -2.876 1.00 0.00 O ATOM 606 CB ALA A 41 2.073 1.008 -3.601 1.00 0.00 C ATOM 0 H ALA A 41 3.055 0.008 -5.672 1.00 0.00 H new ATOM 0 HA ALA A 41 2.467 -1.076 -3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.710 1.160 -2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.132 1.263 -3.650 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.514 1.646 -4.286 1.00 0.00 H new ATOM 612 N GLU A 42 -0.386 -0.481 -4.852 1.00 0.00 N ATOM 613 CA GLU A 42 -1.808 -0.801 -4.840 1.00 0.00 C ATOM 614 C GLU A 42 -2.029 -2.303 -4.996 1.00 0.00 C ATOM 615 O GLU A 42 -2.751 -2.919 -4.211 1.00 0.00 O ATOM 616 CB GLU A 42 -2.532 -0.050 -5.959 1.00 0.00 C ATOM 617 CG GLU A 42 -3.855 -0.681 -6.359 1.00 0.00 C ATOM 618 CD GLU A 42 -4.840 0.330 -6.913 1.00 0.00 C ATOM 619 OE1 GLU A 42 -4.473 1.061 -7.857 1.00 0.00 O ATOM 620 OE2 GLU A 42 -5.978 0.391 -6.403 1.00 0.00 O ATOM 0 H GLU A 42 -0.077 0.038 -5.674 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.216 -0.489 -3.879 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.711 0.977 -5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.882 -0.003 -6.833 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.674 -1.453 -7.107 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.295 -1.174 -5.492 1.00 0.00 H new ATOM 627 N ILE A 43 -1.403 -2.885 -6.013 1.00 0.00 N ATOM 628 CA ILE A 43 -1.530 -4.314 -6.271 1.00 0.00 C ATOM 629 C ILE A 43 -1.193 -5.129 -5.028 1.00 0.00 C ATOM 630 O ILE A 43 -1.776 -6.187 -4.790 1.00 0.00 O ATOM 631 CB ILE A 43 -0.616 -4.760 -7.428 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.011 -4.048 -8.723 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.685 -6.270 -7.604 1.00 0.00 C ATOM 634 CD1 ILE A 43 0.121 -3.933 -9.719 1.00 0.00 C ATOM 0 H ILE A 43 -0.803 -2.389 -6.672 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.568 -4.494 -6.549 1.00 0.00 H new ATOM 0 HB ILE A 43 0.411 -4.488 -7.186 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.838 -4.586 -9.186 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.375 -3.049 -8.482 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.034 -6.571 -8.425 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.360 -6.759 -6.686 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.711 -6.564 -7.828 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.231 -3.418 -10.612 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.941 -3.369 -9.274 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.471 -4.929 -9.989 1.00 0.00 H new ATOM 646 N TRP A 44 -0.250 -4.630 -4.237 1.00 0.00 N ATOM 647 CA TRP A 44 0.164 -5.311 -3.016 1.00 0.00 C ATOM 648 C TRP A 44 -0.957 -5.307 -1.983 1.00 0.00 C ATOM 649 O TRP A 44 -1.554 -6.346 -1.696 1.00 0.00 O ATOM 650 CB TRP A 44 1.413 -4.646 -2.434 1.00 0.00 C ATOM 651 CG TRP A 44 2.035 -5.426 -1.316 1.00 0.00 C ATOM 652 CD1 TRP A 44 2.951 -6.433 -1.429 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.785 -5.265 0.085 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.285 -6.907 -0.184 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.584 -6.206 0.762 1.00 0.00 C ATOM 656 CE3 TRP A 44 0.965 -4.415 0.832 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.585 -6.320 2.150 1.00 0.00 C ATOM 658 CZ3 TRP A 44 0.967 -4.530 2.209 1.00 0.00 C ATOM 659 CH2 TRP A 44 1.773 -5.476 2.857 1.00 0.00 C ATOM 0 H TRP A 44 0.243 -3.756 -4.420 1.00 0.00 H new ATOM 0 HA TRP A 44 0.396 -6.346 -3.268 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.148 -4.513 -3.228 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.151 -3.652 -2.072 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.354 -6.802 -2.361 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.948 -7.659 0.006 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.341 -3.682 0.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.205 -7.049 2.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.336 -3.879 2.796 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.753 -5.540 3.935 1.00 0.00 H new ATOM 670 N LEU A 45 -1.240 -4.134 -1.428 1.00 0.00 N ATOM 671 CA LEU A 45 -2.292 -3.995 -0.427 1.00 0.00 C ATOM 672 C LEU A 45 -3.479 -4.893 -0.756 1.00 0.00 C ATOM 673 O LEU A 45 -3.895 -5.715 0.061 1.00 0.00 O ATOM 674 CB LEU A 45 -2.749 -2.537 -0.338 1.00 0.00 C ATOM 675 CG LEU A 45 -1.742 -1.554 0.261 1.00 0.00 C ATOM 676 CD1 LEU A 45 -2.142 -0.121 -0.058 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.628 -1.756 1.764 1.00 0.00 C ATOM 0 H LEU A 45 -0.756 -3.265 -1.654 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.885 -4.301 0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.007 -2.196 -1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.662 -2.499 0.257 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.766 -1.746 -0.185 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.414 0.565 0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.171 0.017 -1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.128 0.083 0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.907 -1.048 2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.601 -1.592 2.228 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.294 -2.773 1.970 1.00 0.00 H new ATOM 689 N HIS A 46 -4.021 -4.732 -1.959 1.00 0.00 N ATOM 690 CA HIS A 46 -5.160 -5.530 -2.398 1.00 0.00 C ATOM 691 C HIS A 46 -4.866 -7.021 -2.254 1.00 0.00 C ATOM 692 O HIS A 46 -5.709 -7.789 -1.791 1.00 0.00 O ATOM 693 CB HIS A 46 -5.509 -5.205 -3.851 1.00 0.00 C ATOM 694 CG HIS A 46 -5.983 -3.799 -4.052 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.718 -3.110 -3.110 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.823 -2.951 -5.095 1.00 0.00 C ATOM 697 CE1 HIS A 46 -6.991 -1.901 -3.566 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.458 -1.778 -4.768 1.00 0.00 N ATOM 0 H HIS A 46 -3.690 -4.056 -2.647 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.011 -5.282 -1.764 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.631 -5.377 -4.474 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.282 -5.893 -4.193 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.294 -3.158 -6.014 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.555 -1.142 -3.044 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.510 -0.947 -5.357 1.00 0.00 H new ATOM 707 N LYS A 47 -3.665 -7.423 -2.656 1.00 0.00 N ATOM 708 CA LYS A 47 -3.259 -8.821 -2.572 1.00 0.00 C ATOM 709 C LYS A 47 -3.272 -9.306 -1.126 1.00 0.00 C ATOM 710 O LYS A 47 -3.954 -10.275 -0.794 1.00 0.00 O ATOM 711 CB LYS A 47 -1.862 -9.004 -3.170 1.00 0.00 C ATOM 712 CG LYS A 47 -1.872 -9.307 -4.658 1.00 0.00 C ATOM 713 CD LYS A 47 -0.464 -9.345 -5.229 1.00 0.00 C ATOM 714 CE LYS A 47 -0.394 -10.200 -6.485 1.00 0.00 C ATOM 715 NZ LYS A 47 -1.223 -9.636 -7.586 1.00 0.00 N ATOM 0 H LYS A 47 -2.956 -6.800 -3.043 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.973 -9.416 -3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.280 -8.099 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.355 -9.814 -2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.362 -10.265 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.457 -8.550 -5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.136 -8.331 -5.459 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.223 -9.740 -4.480 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.642 -10.278 -6.814 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.733 -11.210 -6.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.927 -10.340 -7.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.710 -8.781 -7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.612 -9.393 -8.391 1.00 0.00 H new ATOM 729 N GLU A 48 -2.515 -8.624 -0.271 1.00 0.00 N ATOM 730 CA GLU A 48 -2.442 -8.987 1.139 1.00 0.00 C ATOM 731 C GLU A 48 -3.835 -9.043 1.760 1.00 0.00 C ATOM 732 O GLU A 48 -4.154 -9.964 2.512 1.00 0.00 O ATOM 733 CB GLU A 48 -1.573 -7.984 1.902 1.00 0.00 C ATOM 734 CG GLU A 48 -0.082 -8.198 1.705 1.00 0.00 C ATOM 735 CD GLU A 48 0.275 -8.537 0.270 1.00 0.00 C ATOM 736 OE1 GLU A 48 0.148 -9.720 -0.109 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.681 -7.619 -0.473 1.00 0.00 O ATOM 0 H GLU A 48 -1.945 -7.819 -0.530 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.991 -9.977 1.210 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.832 -6.975 1.582 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.804 -8.051 2.965 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.453 -7.297 2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.255 -9.002 2.359 1.00 0.00 H new ATOM 744 N ALA A 49 -4.660 -8.052 1.439 1.00 0.00 N ATOM 745 CA ALA A 49 -6.019 -7.990 1.962 1.00 0.00 C ATOM 746 C ALA A 49 -6.804 -9.247 1.604 1.00 0.00 C ATOM 747 O ALA A 49 -7.452 -9.849 2.459 1.00 0.00 O ATOM 748 CB ALA A 49 -6.731 -6.752 1.436 1.00 0.00 C ATOM 0 H ALA A 49 -4.411 -7.281 0.819 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.961 -7.928 3.049 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.745 -6.718 1.835 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.188 -5.860 1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.770 -6.790 0.347 1.00 0.00 H new ATOM 754 N GLN A 50 -6.742 -9.636 0.334 1.00 0.00 N ATOM 755 CA GLN A 50 -7.449 -10.821 -0.136 1.00 0.00 C ATOM 756 C GLN A 50 -7.123 -12.031 0.733 1.00 0.00 C ATOM 757 O GLN A 50 -7.996 -12.843 1.039 1.00 0.00 O ATOM 758 CB GLN A 50 -7.086 -11.112 -1.593 1.00 0.00 C ATOM 759 CG GLN A 50 -8.201 -11.788 -2.375 1.00 0.00 C ATOM 760 CD GLN A 50 -7.678 -12.685 -3.480 1.00 0.00 C ATOM 761 OE1 GLN A 50 -6.532 -12.555 -3.911 1.00 0.00 O ATOM 762 NE2 GLN A 50 -8.518 -13.603 -3.945 1.00 0.00 N ATOM 0 H GLN A 50 -6.210 -9.148 -0.387 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.519 -10.626 -0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.823 -10.177 -2.087 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.200 -11.746 -1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.812 -12.378 -1.692 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.850 -11.026 -2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.459 -13.676 -3.559 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.222 -14.235 -4.688 1.00 0.00 H new ATOM 771 N LYS A 51 -5.859 -12.146 1.128 1.00 0.00 N ATOM 772 CA LYS A 51 -5.416 -13.256 1.963 1.00 0.00 C ATOM 773 C LYS A 51 -5.777 -13.015 3.425 1.00 0.00 C ATOM 774 O LYS A 51 -6.577 -13.747 4.005 1.00 0.00 O ATOM 775 CB LYS A 51 -3.905 -13.453 1.825 1.00 0.00 C ATOM 776 CG LYS A 51 -3.478 -13.950 0.455 1.00 0.00 C ATOM 777 CD LYS A 51 -2.085 -13.462 0.093 1.00 0.00 C ATOM 778 CE LYS A 51 -1.017 -14.169 0.912 1.00 0.00 C ATOM 779 NZ LYS A 51 0.340 -13.990 0.327 1.00 0.00 N ATOM 0 H LYS A 51 -5.123 -11.483 0.883 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.926 -14.158 1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.404 -12.507 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.569 -14.163 2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.498 -15.040 0.440 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.191 -13.608 -0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.903 -13.632 -0.968 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.020 -12.387 0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.027 -13.783 1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.249 -15.232 0.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.040 -14.487 0.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.357 -14.381 -0.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.573 -12.977 0.294 1.00 0.00 H new ATOM 793 N GLU A 52 -5.181 -11.982 4.014 1.00 0.00 N ATOM 794 CA GLU A 52 -5.442 -11.645 5.409 1.00 0.00 C ATOM 795 C GLU A 52 -6.936 -11.455 5.653 1.00 0.00 C ATOM 796 O GLU A 52 -7.541 -12.164 6.455 1.00 0.00 O ATOM 797 CB GLU A 52 -4.684 -10.375 5.800 1.00 0.00 C ATOM 798 CG GLU A 52 -3.204 -10.420 5.460 1.00 0.00 C ATOM 799 CD GLU A 52 -2.363 -9.576 6.398 1.00 0.00 C ATOM 800 OE1 GLU A 52 -2.865 -9.221 7.485 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.206 -9.269 6.045 1.00 0.00 O ATOM 0 H GLU A 52 -4.516 -11.365 3.548 1.00 0.00 H new ATOM 0 HA GLU A 52 -5.094 -12.472 6.027 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -5.138 -9.522 5.296 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.797 -10.210 6.871 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.858 -11.453 5.498 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.060 -10.073 4.437 1.00 0.00 H new ATOM 808 N GLY A 53 -7.525 -10.489 4.953 1.00 0.00 N ATOM 809 CA GLY A 53 -8.943 -10.221 5.108 1.00 0.00 C ATOM 810 C GLY A 53 -9.211 -8.947 5.885 1.00 0.00 C ATOM 811 O GLY A 53 -9.865 -8.974 6.927 1.00 0.00 O ATOM 0 H GLY A 53 -7.046 -9.888 4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.405 -10.147 4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.415 -11.060 5.619 1.00 0.00 H new