USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 325 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 750 HIS : no HE2:sc= 0.0316 X(o=-1.5,f=-1.7) USER MOD Set 1.2: A 751 THR OG1 : rot -79:sc= -1.53! USER MOD Single : A 731 GLN : amide:sc= -6.47! C(o=-6.5!,f=-12!) USER MOD Single : A 735 LYS NZ :NH3+ -166:sc= -0.297 (180deg=-0.584) USER MOD Single : A 737 ASN :FLIP amide:sc= -3.07! C(o=-7.8!,f=-3.1!) USER MOD Single : A 743 GLN :FLIP amide:sc= -2.89 F(o=-4.5!,f=-2.9) USER MOD Single : A 746 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 748 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 760 THR OG1 : rot 70:sc= 1.22 USER MOD Single : A 761 LYS NZ :NH3+ 138:sc= -0.705 (180deg=-2.72!) USER MOD Single : A 762 TYR OH : rot 180:sc= 0 USER MOD Single : A 764 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 768 GLN :FLIP amide:sc= -3.19! F(o=-3.7,f=-3.2!) USER MOD Single : A 771 THR OG1 : rot 180:sc= -0.533 USER MOD ----------------------------------------------------------------- ATOM 68 N LEU A 729 -9.432 10.912 2.498 1.00 0.00 N ATOM 69 CA LEU A 729 -9.314 11.497 3.838 1.00 0.00 C ATOM 70 C LEU A 729 -7.895 11.280 4.357 1.00 0.00 C ATOM 71 O LEU A 729 -6.941 11.625 3.685 1.00 0.00 O ATOM 72 CB LEU A 729 -10.356 10.875 4.795 1.00 0.00 C ATOM 73 CG LEU A 729 -11.825 11.076 4.411 1.00 0.00 C ATOM 74 CD1 LEU A 729 -12.730 10.352 5.379 1.00 0.00 C ATOM 75 CD2 LEU A 729 -12.174 12.552 4.395 1.00 0.00 C ATOM 0 HA LEU A 729 -9.513 12.568 3.786 1.00 0.00 H new ATOM 0 HB2 LEU A 729 -10.163 9.805 4.865 1.00 0.00 H new ATOM 0 HB3 LEU A 729 -10.201 11.292 5.790 1.00 0.00 H new ATOM 0 HG LEU A 729 -11.972 10.665 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 729 -13.770 10.506 5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 729 -12.503 9.286 5.362 1.00 0.00 H new ATOM 0 HD13 LEU A 729 -12.572 10.740 6.385 1.00 0.00 H new ATOM 0 HD21 LEU A 729 -13.222 12.675 4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 729 -12.006 12.976 5.385 1.00 0.00 H new ATOM 0 HD23 LEU A 729 -11.545 13.067 3.668 1.00 0.00 H new ATOM 87 N ARG A 730 -7.768 10.567 5.478 1.00 0.00 N ATOM 88 CA ARG A 730 -6.502 10.166 6.037 1.00 0.00 C ATOM 89 C ARG A 730 -5.760 9.217 5.083 1.00 0.00 C ATOM 90 O ARG A 730 -4.536 9.139 5.072 1.00 0.00 O ATOM 91 CB ARG A 730 -6.744 9.486 7.385 1.00 0.00 C ATOM 92 CG ARG A 730 -7.762 8.345 7.354 1.00 0.00 C ATOM 93 CD ARG A 730 -7.792 7.561 8.660 1.00 0.00 C ATOM 94 NE ARG A 730 -8.125 8.374 9.827 1.00 0.00 N ATOM 95 CZ ARG A 730 -8.162 7.887 11.082 1.00 0.00 C ATOM 96 NH1 ARG A 730 -7.851 6.608 11.306 1.00 0.00 N ATOM 97 NH2 ARG A 730 -8.520 8.668 12.087 1.00 0.00 N ATOM 0 H ARG A 730 -8.569 10.252 6.025 1.00 0.00 H new ATOM 0 HA ARG A 730 -5.878 11.048 6.180 1.00 0.00 H new ATOM 0 HB2 ARG A 730 -5.795 9.098 7.756 1.00 0.00 H new ATOM 0 HB3 ARG A 730 -7.082 10.237 8.099 1.00 0.00 H new ATOM 0 HG2 ARG A 730 -8.754 8.751 7.154 1.00 0.00 H new ATOM 0 HG3 ARG A 730 -7.522 7.670 6.533 1.00 0.00 H new ATOM 0 HD2 ARG A 730 -8.519 6.753 8.572 1.00 0.00 H new ATOM 0 HD3 ARG A 730 -6.818 7.098 8.817 1.00 0.00 H new ATOM 0 HE ARG A 730 -8.340 9.361 9.684 1.00 0.00 H new ATOM 0 HH11 ARG A 730 -7.587 6.004 10.528 1.00 0.00 H new ATOM 0 HH12 ARG A 730 -7.878 6.235 12.255 1.00 0.00 H new ATOM 0 HH21 ARG A 730 -8.769 9.642 11.913 1.00 0.00 H new ATOM 0 HH22 ARG A 730 -8.547 8.297 13.037 1.00 0.00 H new ATOM 111 N GLN A 731 -6.550 8.482 4.329 1.00 0.00 N ATOM 112 CA GLN A 731 -6.094 7.498 3.368 1.00 0.00 C ATOM 113 C GLN A 731 -5.756 8.203 2.075 1.00 0.00 C ATOM 114 O GLN A 731 -4.878 7.791 1.332 1.00 0.00 O ATOM 115 CB GLN A 731 -7.234 6.488 3.144 1.00 0.00 C ATOM 116 CG GLN A 731 -6.876 5.268 2.297 1.00 0.00 C ATOM 117 CD GLN A 731 -5.673 4.504 2.816 1.00 0.00 C ATOM 118 OE1 GLN A 731 -4.913 3.922 2.062 1.00 0.00 O ATOM 119 NE2 GLN A 731 -5.556 4.426 4.104 1.00 0.00 N ATOM 0 H GLN A 731 -7.567 8.556 4.370 1.00 0.00 H new ATOM 0 HA GLN A 731 -5.208 6.976 3.728 1.00 0.00 H new ATOM 0 HB2 GLN A 731 -7.586 6.143 4.116 1.00 0.00 H new ATOM 0 HB3 GLN A 731 -8.067 7.006 2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 731 -7.734 4.597 2.259 1.00 0.00 H new ATOM 0 HG3 GLN A 731 -6.678 5.590 1.275 1.00 0.00 H new ATOM 0 HE21 GLN A 731 -6.210 4.926 4.707 1.00 0.00 H new ATOM 0 HE22 GLN A 731 -4.810 3.865 4.515 1.00 0.00 H new ATOM 128 N GLY A 732 -6.440 9.304 1.857 1.00 0.00 N ATOM 129 CA GLY A 732 -6.205 10.116 0.695 1.00 0.00 C ATOM 130 C GLY A 732 -4.949 10.918 0.828 1.00 0.00 C ATOM 131 O GLY A 732 -4.334 11.299 -0.163 1.00 0.00 O ATOM 0 H GLY A 732 -7.169 9.656 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 732 -6.139 9.479 -0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 732 -7.051 10.786 0.542 1.00 0.00 H new ATOM 135 N GLY A 733 -4.574 11.189 2.052 1.00 0.00 N ATOM 136 CA GLY A 733 -3.382 11.962 2.281 1.00 0.00 C ATOM 137 C GLY A 733 -2.835 11.731 3.645 1.00 0.00 C ATOM 138 O GLY A 733 -3.240 12.395 4.600 1.00 0.00 O ATOM 0 H GLY A 733 -5.068 10.891 2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 733 -2.629 11.701 1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 733 -3.604 13.021 2.152 1.00 0.00 H new ATOM 142 N GLY A 734 -1.945 10.779 3.770 1.00 0.00 N ATOM 143 CA GLY A 734 -1.391 10.495 5.064 1.00 0.00 C ATOM 144 C GLY A 734 -0.774 9.133 5.156 1.00 0.00 C ATOM 145 O GLY A 734 0.445 9.011 5.276 1.00 0.00 O ATOM 0 H GLY A 734 -1.596 10.199 3.007 1.00 0.00 H new ATOM 0 HA2 GLY A 734 -0.637 11.245 5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 734 -2.176 10.583 5.815 1.00 0.00 H new ATOM 149 N LYS A 735 -1.588 8.091 5.109 1.00 0.00 N ATOM 150 CA LYS A 735 -1.066 6.749 5.221 1.00 0.00 C ATOM 151 C LYS A 735 -1.821 5.837 4.296 1.00 0.00 C ATOM 152 O LYS A 735 -2.930 6.172 3.889 1.00 0.00 O ATOM 153 CB LYS A 735 -1.071 6.232 6.685 1.00 0.00 C ATOM 154 CG LYS A 735 -2.448 6.000 7.358 1.00 0.00 C ATOM 155 CD LYS A 735 -3.304 7.264 7.504 1.00 0.00 C ATOM 156 CE LYS A 735 -2.678 8.231 8.509 1.00 0.00 C ATOM 157 NZ LYS A 735 -3.468 9.461 8.712 1.00 0.00 N ATOM 0 H LYS A 735 -2.600 8.152 4.995 1.00 0.00 H new ATOM 0 HA LYS A 735 -0.019 6.762 4.919 1.00 0.00 H new ATOM 0 HB2 LYS A 735 -0.521 5.291 6.711 1.00 0.00 H new ATOM 0 HB3 LYS A 735 -0.514 6.944 7.295 1.00 0.00 H new ATOM 0 HG2 LYS A 735 -3.004 5.265 6.776 1.00 0.00 H new ATOM 0 HG3 LYS A 735 -2.288 5.569 8.346 1.00 0.00 H new ATOM 0 HD2 LYS A 735 -3.405 7.754 6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 735 -4.308 6.993 7.830 1.00 0.00 H new ATOM 0 HE2 LYS A 735 -2.560 7.722 9.466 1.00 0.00 H new ATOM 0 HE3 LYS A 735 -1.679 8.502 8.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 735 -2.889 10.168 9.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 735 -3.762 9.841 7.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 735 -4.311 9.242 9.281 1.00 0.00 H new ATOM 171 N LEU A 736 -1.260 4.684 3.980 1.00 0.00 N ATOM 172 CA LEU A 736 -1.946 3.771 3.077 1.00 0.00 C ATOM 173 C LEU A 736 -2.114 2.465 3.746 1.00 0.00 C ATOM 174 O LEU A 736 -1.168 1.887 4.252 1.00 0.00 O ATOM 175 CB LEU A 736 -1.135 3.549 1.818 1.00 0.00 C ATOM 176 CG LEU A 736 -0.781 4.793 0.983 1.00 0.00 C ATOM 177 CD1 LEU A 736 0.085 4.410 -0.200 1.00 0.00 C ATOM 178 CD2 LEU A 736 -2.040 5.489 0.493 1.00 0.00 C ATOM 0 H LEU A 736 -0.355 4.361 4.323 1.00 0.00 H new ATOM 0 HA LEU A 736 -2.910 4.207 2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 736 -0.205 3.054 2.098 1.00 0.00 H new ATOM 0 HB3 LEU A 736 -1.685 2.858 1.179 1.00 0.00 H new ATOM 0 HG LEU A 736 -0.226 5.480 1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 736 0.325 5.302 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 736 1.006 3.950 0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 736 -0.453 3.702 -0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 736 -1.766 6.365 -0.095 1.00 0.00 H new ATOM 0 HD22 LEU A 736 -2.618 4.803 -0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 736 -2.641 5.799 1.348 1.00 0.00 H new ATOM 190 N ASN A 737 -3.290 1.959 3.728 1.00 0.00 N ATOM 191 CA ASN A 737 -3.550 0.686 4.367 1.00 0.00 C ATOM 192 C ASN A 737 -4.319 -0.127 3.436 1.00 0.00 C ATOM 193 O ASN A 737 -4.803 0.404 2.591 1.00 0.00 O ATOM 194 CB ASN A 737 -4.384 0.790 5.650 1.00 0.00 C ATOM 195 CG ASN A 737 -3.867 1.630 6.760 1.00 0.00 C ATOM 196 OD1 ASN A 737 -3.288 2.683 6.476 1.00 0.00 O flip ATOM 197 ND2 ASN A 737 -4.049 1.295 7.913 1.00 0.00 N flip ATOM 0 H ASN A 737 -4.100 2.391 3.283 1.00 0.00 H new ATOM 0 HA ASN A 737 -2.581 0.264 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 737 -5.368 1.170 5.377 1.00 0.00 H new ATOM 0 HB3 ASN A 737 -4.527 -0.219 6.036 1.00 0.00 H new ATOM 0 HD21 ASN A 737 -4.530 0.420 8.120 1.00 0.00 H new ATOM 0 HD22 ASN A 737 -3.721 1.889 8.675 1.00 0.00 H new ATOM 204 N PHE A 738 -4.449 -1.438 3.603 1.00 0.00 N ATOM 205 CA PHE A 738 -5.358 -2.159 2.704 1.00 0.00 C ATOM 206 C PHE A 738 -6.765 -1.985 3.233 1.00 0.00 C ATOM 207 O PHE A 738 -7.644 -1.484 2.550 1.00 0.00 O ATOM 208 CB PHE A 738 -5.038 -3.661 2.558 1.00 0.00 C ATOM 209 CG PHE A 738 -6.002 -4.366 1.636 1.00 0.00 C ATOM 210 CD1 PHE A 738 -6.385 -3.779 0.445 1.00 0.00 C ATOM 211 CD2 PHE A 738 -6.529 -5.604 1.954 1.00 0.00 C ATOM 212 CE1 PHE A 738 -7.253 -4.391 -0.396 1.00 0.00 C ATOM 213 CE2 PHE A 738 -7.409 -6.225 1.098 1.00 0.00 C ATOM 214 CZ PHE A 738 -7.766 -5.606 -0.079 1.00 0.00 C ATOM 0 H PHE A 738 -3.971 -2.001 4.306 1.00 0.00 H new ATOM 0 HA PHE A 738 -5.239 -1.736 1.706 1.00 0.00 H new ATOM 0 HB2 PHE A 738 -4.023 -3.778 2.178 1.00 0.00 H new ATOM 0 HB3 PHE A 738 -5.067 -4.133 3.540 1.00 0.00 H new ATOM 0 HD1 PHE A 738 -5.984 -2.812 0.179 1.00 0.00 H new ATOM 0 HD2 PHE A 738 -6.248 -6.086 2.879 1.00 0.00 H new ATOM 0 HE1 PHE A 738 -7.537 -3.911 -1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 738 -7.818 -7.193 1.348 1.00 0.00 H new ATOM 0 HZ PHE A 738 -8.458 -6.090 -0.753 1.00 0.00 H new ATOM 224 N ASP A 739 -6.924 -2.342 4.488 1.00 0.00 N ATOM 225 CA ASP A 739 -8.182 -2.209 5.211 1.00 0.00 C ATOM 226 C ASP A 739 -8.586 -0.741 5.351 1.00 0.00 C ATOM 227 O ASP A 739 -9.749 -0.393 5.217 1.00 0.00 O ATOM 228 CB ASP A 739 -8.038 -2.847 6.595 1.00 0.00 C ATOM 229 CG ASP A 739 -9.313 -2.874 7.364 1.00 0.00 C ATOM 230 OD1 ASP A 739 -10.157 -3.724 7.070 1.00 0.00 O ATOM 231 OD2 ASP A 739 -9.476 -2.068 8.281 1.00 0.00 O ATOM 0 H ASP A 739 -6.172 -2.741 5.050 1.00 0.00 H new ATOM 0 HA ASP A 739 -8.964 -2.719 4.648 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -7.668 -3.866 6.482 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -7.289 -2.298 7.165 1.00 0.00 H new ATOM 236 N GLU A 740 -7.603 0.126 5.552 1.00 0.00 N ATOM 237 CA GLU A 740 -7.876 1.547 5.608 1.00 0.00 C ATOM 238 C GLU A 740 -7.907 2.147 4.211 1.00 0.00 C ATOM 239 O GLU A 740 -8.520 3.163 4.010 1.00 0.00 O ATOM 240 CB GLU A 740 -7.047 2.332 6.680 1.00 0.00 C ATOM 241 CG GLU A 740 -7.501 3.742 6.960 1.00 0.00 C ATOM 242 CD GLU A 740 -6.735 4.363 8.078 1.00 0.00 C ATOM 243 OE1 GLU A 740 -5.682 4.935 7.829 1.00 0.00 O ATOM 244 OE2 GLU A 740 -7.198 4.281 9.226 1.00 0.00 O ATOM 0 H GLU A 740 -6.623 -0.129 5.677 1.00 0.00 H new ATOM 0 HA GLU A 740 -8.885 1.671 6.002 1.00 0.00 H new ATOM 0 HB2 GLU A 740 -7.073 1.770 7.614 1.00 0.00 H new ATOM 0 HB3 GLU A 740 -6.007 2.363 6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 740 -7.384 4.346 6.060 1.00 0.00 H new ATOM 0 HG3 GLU A 740 -8.563 3.739 7.206 1.00 0.00 H new ATOM 251 N LEU A 741 -7.248 1.474 3.206 1.00 0.00 N ATOM 252 CA LEU A 741 -7.301 1.984 1.758 1.00 0.00 C ATOM 253 C LEU A 741 -8.710 2.133 1.281 1.00 0.00 C ATOM 254 O LEU A 741 -9.011 2.982 0.440 1.00 0.00 O ATOM 255 CB LEU A 741 -6.742 0.934 0.816 1.00 0.00 C ATOM 256 CG LEU A 741 -6.918 1.170 -0.685 1.00 0.00 C ATOM 257 CD1 LEU A 741 -5.958 2.230 -1.197 1.00 0.00 C ATOM 258 CD2 LEU A 741 -6.807 -0.112 -1.470 1.00 0.00 C ATOM 0 H LEU A 741 -6.700 0.625 3.343 1.00 0.00 H new ATOM 0 HA LEU A 741 -6.752 2.925 1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.676 0.833 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.205 -0.021 1.063 1.00 0.00 H new ATOM 0 HG LEU A 741 -7.929 1.548 -0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -6.110 2.372 -2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -6.142 3.170 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -4.932 1.910 -1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -6.938 0.099 -2.531 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -5.825 -0.555 -1.306 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.578 -0.808 -1.141 1.00 0.00 H new ATOM 270 N ARG A 742 -9.560 1.296 1.808 1.00 0.00 N ATOM 271 CA ARG A 742 -10.920 1.234 1.452 1.00 0.00 C ATOM 272 C ARG A 742 -11.530 2.487 1.722 1.00 0.00 C ATOM 273 O ARG A 742 -12.276 2.898 0.977 1.00 0.00 O ATOM 274 CB ARG A 742 -11.631 0.170 2.262 1.00 0.00 C ATOM 275 CG ARG A 742 -10.830 -1.075 2.346 1.00 0.00 C ATOM 276 CD ARG A 742 -10.613 -1.693 0.963 1.00 0.00 C ATOM 277 NE ARG A 742 -11.571 -2.772 0.705 1.00 0.00 N ATOM 278 CZ ARG A 742 -12.772 -2.617 0.117 1.00 0.00 C ATOM 279 NH1 ARG A 742 -13.072 -1.480 -0.530 1.00 0.00 N ATOM 280 NH2 ARG A 742 -13.629 -3.625 0.102 1.00 0.00 N ATOM 0 H ARG A 742 -9.298 0.619 2.524 1.00 0.00 H new ATOM 0 HA ARG A 742 -10.993 0.991 0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 742 -11.827 0.546 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 742 -12.598 -0.048 1.809 1.00 0.00 H new ATOM 0 HG2 ARG A 742 -9.865 -0.859 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 742 -11.336 -1.793 2.992 1.00 0.00 H new ATOM 0 HD2 ARG A 742 -10.715 -0.923 0.198 1.00 0.00 H new ATOM 0 HD3 ARG A 742 -9.597 -2.081 0.891 1.00 0.00 H new ATOM 0 HE ARG A 742 -11.307 -3.714 0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 742 -12.388 -0.725 -0.579 1.00 0.00 H new ATOM 0 HH12 ARG A 742 -13.984 -1.371 -0.973 1.00 0.00 H new ATOM 0 HH21 ARG A 742 -13.378 -4.514 0.535 1.00 0.00 H new ATOM 0 HH22 ARG A 742 -14.540 -3.513 -0.342 1.00 0.00 H new ATOM 294 N GLN A 743 -11.099 3.137 2.773 1.00 0.00 N ATOM 295 CA GLN A 743 -11.685 4.397 3.203 1.00 0.00 C ATOM 296 C GLN A 743 -11.720 5.419 2.131 1.00 0.00 C ATOM 297 O GLN A 743 -12.651 6.234 2.054 1.00 0.00 O ATOM 298 CB GLN A 743 -10.865 4.948 4.260 1.00 0.00 C ATOM 299 CG GLN A 743 -11.535 6.091 4.991 1.00 0.00 C ATOM 300 CD GLN A 743 -10.808 6.407 6.210 1.00 0.00 C ATOM 301 OE1 GLN A 743 -10.247 5.391 6.781 1.00 0.00 O flip ATOM 302 NE2 GLN A 743 -10.779 7.547 6.657 1.00 0.00 N flip ATOM 0 H GLN A 743 -10.331 2.813 3.361 1.00 0.00 H new ATOM 0 HA GLN A 743 -12.706 4.176 3.514 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -10.623 4.160 4.973 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -9.923 5.296 3.837 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -11.576 6.969 4.346 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -12.564 5.824 5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -11.243 8.304 6.155 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -10.290 7.740 7.531 1.00 0.00 H new ATOM 311 N ASP A 744 -10.749 5.359 1.277 1.00 0.00 N ATOM 312 CA ASP A 744 -10.718 6.295 0.169 1.00 0.00 C ATOM 313 C ASP A 744 -11.682 5.876 -0.888 1.00 0.00 C ATOM 314 O ASP A 744 -12.514 6.649 -1.341 1.00 0.00 O ATOM 315 CB ASP A 744 -9.367 6.349 -0.454 1.00 0.00 C ATOM 316 CG ASP A 744 -9.118 7.665 -1.125 1.00 0.00 C ATOM 317 OD1 ASP A 744 -9.751 7.964 -2.148 1.00 0.00 O ATOM 318 OD2 ASP A 744 -8.315 8.420 -0.614 1.00 0.00 O ATOM 0 H ASP A 744 -9.977 4.693 1.311 1.00 0.00 H new ATOM 0 HA ASP A 744 -10.981 7.274 0.569 1.00 0.00 H new ATOM 0 HB2 ASP A 744 -8.607 6.180 0.309 1.00 0.00 H new ATOM 0 HB3 ASP A 744 -9.270 5.545 -1.183 1.00 0.00 H new ATOM 323 N LEU A 745 -11.493 4.669 -1.328 1.00 0.00 N ATOM 324 CA LEU A 745 -12.224 4.116 -2.432 1.00 0.00 C ATOM 325 C LEU A 745 -13.260 3.066 -2.035 1.00 0.00 C ATOM 326 O LEU A 745 -13.365 2.019 -2.684 1.00 0.00 O ATOM 327 CB LEU A 745 -11.216 3.597 -3.486 1.00 0.00 C ATOM 328 CG LEU A 745 -9.924 2.900 -2.944 1.00 0.00 C ATOM 329 CD1 LEU A 745 -10.200 1.580 -2.235 1.00 0.00 C ATOM 330 CD2 LEU A 745 -8.902 2.712 -4.047 1.00 0.00 C ATOM 0 H LEU A 745 -10.813 4.026 -0.922 1.00 0.00 H new ATOM 0 HA LEU A 745 -12.827 4.913 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.736 2.892 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -10.912 4.438 -4.109 1.00 0.00 H new ATOM 0 HG LEU A 745 -9.513 3.573 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.261 1.152 -1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -10.859 1.755 -1.384 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.678 0.888 -2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -8.015 2.226 -3.642 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -9.328 2.092 -4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -8.627 3.683 -4.458 1.00 0.00 H new ATOM 342 N LYS A 746 -13.974 3.292 -0.927 1.00 0.00 N ATOM 343 CA LYS A 746 -14.970 2.271 -0.431 1.00 0.00 C ATOM 344 C LYS A 746 -16.064 1.918 -1.475 1.00 0.00 C ATOM 345 O LYS A 746 -16.789 0.943 -1.304 1.00 0.00 O ATOM 346 CB LYS A 746 -15.670 2.657 0.914 1.00 0.00 C ATOM 347 CG LYS A 746 -14.741 2.947 2.120 1.00 0.00 C ATOM 348 CD LYS A 746 -15.453 2.840 3.467 1.00 0.00 C ATOM 349 CE LYS A 746 -15.793 1.381 3.795 1.00 0.00 C ATOM 350 NZ LYS A 746 -16.391 1.214 5.139 1.00 0.00 N ATOM 0 H LYS A 746 -13.903 4.135 -0.357 1.00 0.00 H new ATOM 0 HA LYS A 746 -14.349 1.393 -0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 746 -16.285 3.540 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 746 -16.346 1.848 1.191 1.00 0.00 H new ATOM 0 HG2 LYS A 746 -13.904 2.249 2.102 1.00 0.00 H new ATOM 0 HG3 LYS A 746 -14.323 3.948 2.016 1.00 0.00 H new ATOM 0 HD2 LYS A 746 -14.819 3.255 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 746 -16.366 3.434 3.448 1.00 0.00 H new ATOM 0 HE2 LYS A 746 -16.485 0.998 3.045 1.00 0.00 H new ATOM 0 HE3 LYS A 746 -14.887 0.779 3.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 746 -16.599 0.208 5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 746 -15.723 1.552 5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 746 -17.272 1.764 5.198 1.00 0.00 H new ATOM 364 N GLY A 747 -16.206 2.718 -2.520 1.00 0.00 N ATOM 365 CA GLY A 747 -17.240 2.463 -3.510 1.00 0.00 C ATOM 366 C GLY A 747 -16.797 1.602 -4.683 1.00 0.00 C ATOM 367 O GLY A 747 -17.609 1.285 -5.548 1.00 0.00 O ATOM 0 H GLY A 747 -15.628 3.538 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 747 -18.083 1.978 -3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 747 -17.601 3.418 -3.893 1.00 0.00 H new ATOM 371 N LYS A 748 -15.525 1.213 -4.738 1.00 0.00 N ATOM 372 CA LYS A 748 -15.048 0.373 -5.863 1.00 0.00 C ATOM 373 C LYS A 748 -15.135 -1.109 -5.509 1.00 0.00 C ATOM 374 O LYS A 748 -14.515 -1.941 -6.173 1.00 0.00 O ATOM 375 CB LYS A 748 -13.584 0.681 -6.215 1.00 0.00 C ATOM 376 CG LYS A 748 -12.610 0.320 -5.088 1.00 0.00 C ATOM 377 CD LYS A 748 -11.155 0.443 -5.489 1.00 0.00 C ATOM 378 CE LYS A 748 -10.761 -0.555 -6.581 1.00 0.00 C ATOM 379 NZ LYS A 748 -9.350 -0.402 -7.008 1.00 0.00 N ATOM 0 H LYS A 748 -14.815 1.451 -4.045 1.00 0.00 H new ATOM 0 HA LYS A 748 -15.689 0.601 -6.714 1.00 0.00 H new ATOM 0 HB2 LYS A 748 -13.309 0.132 -7.116 1.00 0.00 H new ATOM 0 HB3 LYS A 748 -13.487 1.742 -6.446 1.00 0.00 H new ATOM 0 HG2 LYS A 748 -12.800 0.968 -4.232 1.00 0.00 H new ATOM 0 HG3 LYS A 748 -12.805 -0.702 -4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 748 -10.963 1.456 -5.841 1.00 0.00 H new ATOM 0 HD3 LYS A 748 -10.526 0.285 -4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 748 -10.918 -1.570 -6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 748 -11.415 -0.422 -7.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 748 -9.134 -1.100 -7.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 748 -9.203 0.557 -7.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 748 -8.722 -0.555 -6.193 1.00 0.00 H new ATOM 393 N GLY A 749 -15.744 -1.404 -4.380 1.00 0.00 N ATOM 394 CA GLY A 749 -15.745 -2.751 -3.852 1.00 0.00 C ATOM 395 C GLY A 749 -16.438 -3.793 -4.702 1.00 0.00 C ATOM 396 O GLY A 749 -17.633 -4.047 -4.524 1.00 0.00 O ATOM 0 H GLY A 749 -16.247 -0.725 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 749 -14.711 -3.062 -3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 749 -16.220 -2.736 -2.871 1.00 0.00 H new ATOM 400 N HIS A 750 -15.660 -4.495 -5.516 1.00 0.00 N ATOM 401 CA HIS A 750 -16.160 -5.640 -6.245 1.00 0.00 C ATOM 402 C HIS A 750 -16.089 -6.801 -5.271 1.00 0.00 C ATOM 403 O HIS A 750 -17.073 -7.137 -4.610 1.00 0.00 O ATOM 404 CB HIS A 750 -15.287 -5.916 -7.503 1.00 0.00 C ATOM 405 CG HIS A 750 -15.724 -7.109 -8.309 1.00 0.00 C ATOM 406 ND1 HIS A 750 -14.876 -8.144 -8.660 1.00 0.00 N ATOM 407 CD2 HIS A 750 -16.930 -7.427 -8.821 1.00 0.00 C ATOM 408 CE1 HIS A 750 -15.550 -9.047 -9.355 1.00 0.00 C ATOM 409 NE2 HIS A 750 -16.802 -8.633 -9.465 1.00 0.00 N ATOM 0 H HIS A 750 -14.676 -4.285 -5.684 1.00 0.00 H new ATOM 0 HA HIS A 750 -17.176 -5.479 -6.605 1.00 0.00 H new ATOM 0 HB2 HIS A 750 -15.303 -5.034 -8.143 1.00 0.00 H new ATOM 0 HB3 HIS A 750 -14.254 -6.063 -7.189 1.00 0.00 H new ATOM 0 HD1 HIS A 750 -13.886 -8.202 -8.421 1.00 0.00 H new ATOM 0 HD2 HIS A 750 -17.833 -6.840 -8.739 1.00 0.00 H new ATOM 0 HE1 HIS A 750 -15.148 -9.963 -9.762 1.00 0.00 H new ATOM 418 N THR A 751 -14.886 -7.281 -5.075 1.00 0.00 N ATOM 419 CA THR A 751 -14.562 -8.238 -4.082 1.00 0.00 C ATOM 420 C THR A 751 -13.272 -7.761 -3.412 1.00 0.00 C ATOM 421 O THR A 751 -12.453 -7.107 -4.067 1.00 0.00 O ATOM 422 CB THR A 751 -14.375 -9.620 -4.730 1.00 0.00 C ATOM 423 OG1 THR A 751 -13.482 -9.556 -5.833 1.00 0.00 O ATOM 424 CG2 THR A 751 -15.655 -10.264 -5.202 1.00 0.00 C ATOM 0 H THR A 751 -14.082 -6.995 -5.634 1.00 0.00 H new ATOM 0 HA THR A 751 -15.357 -8.334 -3.343 1.00 0.00 H new ATOM 0 HB THR A 751 -13.966 -10.238 -3.931 1.00 0.00 H new ATOM 0 HG1 THR A 751 -13.955 -9.208 -6.617 1.00 0.00 H new ATOM 0 HG21 THR A 751 -15.432 -11.234 -5.646 1.00 0.00 H new ATOM 0 HG22 THR A 751 -16.328 -10.398 -4.356 1.00 0.00 H new ATOM 0 HG23 THR A 751 -16.131 -9.625 -5.946 1.00 0.00 H new ATOM 432 N ASP A 752 -13.064 -8.079 -2.144 1.00 0.00 N ATOM 433 CA ASP A 752 -11.800 -7.708 -1.482 1.00 0.00 C ATOM 434 C ASP A 752 -10.634 -8.428 -2.096 1.00 0.00 C ATOM 435 O ASP A 752 -9.554 -7.876 -2.190 1.00 0.00 O ATOM 436 CB ASP A 752 -11.830 -7.886 0.035 1.00 0.00 C ATOM 437 CG ASP A 752 -12.705 -6.889 0.707 1.00 0.00 C ATOM 438 OD1 ASP A 752 -12.232 -5.788 0.994 1.00 0.00 O ATOM 439 OD2 ASP A 752 -13.872 -7.187 0.955 1.00 0.00 O ATOM 0 H ASP A 752 -13.729 -8.581 -1.555 1.00 0.00 H new ATOM 0 HA ASP A 752 -11.673 -6.639 -1.652 1.00 0.00 H new ATOM 0 HB2 ASP A 752 -12.180 -8.891 0.273 1.00 0.00 H new ATOM 0 HB3 ASP A 752 -10.817 -7.799 0.428 1.00 0.00 H new ATOM 444 N ALA A 753 -10.877 -9.654 -2.562 1.00 0.00 N ATOM 445 CA ALA A 753 -9.850 -10.455 -3.233 1.00 0.00 C ATOM 446 C ALA A 753 -9.392 -9.795 -4.533 1.00 0.00 C ATOM 447 O ALA A 753 -8.238 -9.943 -4.923 1.00 0.00 O ATOM 448 CB ALA A 753 -10.348 -11.867 -3.513 1.00 0.00 C ATOM 0 H ALA A 753 -11.783 -10.117 -2.486 1.00 0.00 H new ATOM 0 HA ALA A 753 -8.997 -10.515 -2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 753 -9.564 -12.437 -4.011 1.00 0.00 H new ATOM 0 HB2 ALA A 753 -10.609 -12.354 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 753 -11.228 -11.822 -4.155 1.00 0.00 H new ATOM 454 N GLU A 754 -10.295 -9.052 -5.179 1.00 0.00 N ATOM 455 CA GLU A 754 -9.995 -8.322 -6.420 1.00 0.00 C ATOM 456 C GLU A 754 -8.976 -7.218 -6.142 1.00 0.00 C ATOM 457 O GLU A 754 -7.993 -7.045 -6.873 1.00 0.00 O ATOM 458 CB GLU A 754 -11.287 -7.673 -6.953 1.00 0.00 C ATOM 459 CG GLU A 754 -11.188 -7.031 -8.327 1.00 0.00 C ATOM 460 CD GLU A 754 -11.030 -8.038 -9.399 1.00 0.00 C ATOM 461 OE1 GLU A 754 -12.042 -8.620 -9.793 1.00 0.00 O ATOM 462 OE2 GLU A 754 -9.908 -8.257 -9.861 1.00 0.00 O ATOM 0 H GLU A 754 -11.256 -8.938 -4.858 1.00 0.00 H new ATOM 0 HA GLU A 754 -9.590 -9.020 -7.153 1.00 0.00 H new ATOM 0 HB2 GLU A 754 -12.067 -8.434 -6.984 1.00 0.00 H new ATOM 0 HB3 GLU A 754 -11.610 -6.914 -6.241 1.00 0.00 H new ATOM 0 HG2 GLU A 754 -12.083 -6.438 -8.516 1.00 0.00 H new ATOM 0 HG3 GLU A 754 -10.341 -6.345 -8.346 1.00 0.00 H new ATOM 469 N ILE A 755 -9.225 -6.476 -5.075 1.00 0.00 N ATOM 470 CA ILE A 755 -8.370 -5.372 -4.679 1.00 0.00 C ATOM 471 C ILE A 755 -7.063 -5.932 -4.119 1.00 0.00 C ATOM 472 O ILE A 755 -5.975 -5.401 -4.367 1.00 0.00 O ATOM 473 CB ILE A 755 -9.075 -4.456 -3.639 1.00 0.00 C ATOM 474 CG1 ILE A 755 -10.508 -4.154 -4.094 1.00 0.00 C ATOM 475 CG2 ILE A 755 -8.315 -3.139 -3.499 1.00 0.00 C ATOM 476 CD1 ILE A 755 -11.275 -3.263 -3.148 1.00 0.00 C ATOM 0 H ILE A 755 -10.025 -6.623 -4.460 1.00 0.00 H new ATOM 0 HA ILE A 755 -8.156 -4.756 -5.552 1.00 0.00 H new ATOM 0 HB ILE A 755 -9.093 -4.972 -2.679 1.00 0.00 H new ATOM 0 HG12 ILE A 755 -10.475 -3.682 -5.076 1.00 0.00 H new ATOM 0 HG13 ILE A 755 -11.048 -5.094 -4.210 1.00 0.00 H new ATOM 0 HG21 ILE A 755 -8.817 -2.505 -2.768 1.00 0.00 H new ATOM 0 HG22 ILE A 755 -7.297 -3.340 -3.166 1.00 0.00 H new ATOM 0 HG23 ILE A 755 -8.288 -2.630 -4.463 1.00 0.00 H new ATOM 0 HD11 ILE A 755 -12.279 -3.096 -3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 755 -11.341 -3.741 -2.171 1.00 0.00 H new ATOM 0 HD13 ILE A 755 -10.760 -2.307 -3.050 1.00 0.00 H new ATOM 488 N GLU A 756 -7.191 -7.025 -3.397 1.00 0.00 N ATOM 489 CA GLU A 756 -6.073 -7.743 -2.828 1.00 0.00 C ATOM 490 C GLU A 756 -5.105 -8.183 -3.926 1.00 0.00 C ATOM 491 O GLU A 756 -3.883 -8.028 -3.804 1.00 0.00 O ATOM 492 CB GLU A 756 -6.604 -8.958 -2.090 1.00 0.00 C ATOM 493 CG GLU A 756 -5.557 -9.805 -1.418 1.00 0.00 C ATOM 494 CD GLU A 756 -6.136 -11.031 -0.848 1.00 0.00 C ATOM 495 OE1 GLU A 756 -6.259 -12.018 -1.573 1.00 0.00 O ATOM 496 OE2 GLU A 756 -6.476 -11.022 0.328 1.00 0.00 O ATOM 0 H GLU A 756 -8.095 -7.447 -3.185 1.00 0.00 H new ATOM 0 HA GLU A 756 -5.534 -7.092 -2.140 1.00 0.00 H new ATOM 0 HB2 GLU A 756 -7.317 -8.623 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU A 756 -7.155 -9.580 -2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 756 -4.783 -10.069 -2.139 1.00 0.00 H new ATOM 0 HG3 GLU A 756 -5.074 -9.229 -0.629 1.00 0.00 H new ATOM 503 N ALA A 757 -5.667 -8.737 -4.987 1.00 0.00 N ATOM 504 CA ALA A 757 -4.881 -9.238 -6.113 1.00 0.00 C ATOM 505 C ALA A 757 -4.035 -8.152 -6.748 1.00 0.00 C ATOM 506 O ALA A 757 -2.867 -8.382 -7.083 1.00 0.00 O ATOM 507 CB ALA A 757 -5.786 -9.857 -7.161 1.00 0.00 C ATOM 0 H ALA A 757 -6.674 -8.854 -5.097 1.00 0.00 H new ATOM 0 HA ALA A 757 -4.208 -9.998 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 757 -5.183 -10.224 -7.991 1.00 0.00 H new ATOM 0 HB2 ALA A 757 -6.339 -10.686 -6.720 1.00 0.00 H new ATOM 0 HB3 ALA A 757 -6.487 -9.106 -7.526 1.00 0.00 H new ATOM 513 N ILE A 758 -4.628 -6.991 -6.952 1.00 0.00 N ATOM 514 CA ILE A 758 -3.926 -5.910 -7.596 1.00 0.00 C ATOM 515 C ILE A 758 -2.840 -5.294 -6.680 1.00 0.00 C ATOM 516 O ILE A 758 -1.726 -5.027 -7.155 1.00 0.00 O ATOM 517 CB ILE A 758 -4.936 -4.852 -8.245 1.00 0.00 C ATOM 518 CG1 ILE A 758 -4.252 -3.734 -9.073 1.00 0.00 C ATOM 519 CG2 ILE A 758 -5.858 -4.227 -7.219 1.00 0.00 C ATOM 520 CD1 ILE A 758 -3.592 -2.631 -8.268 1.00 0.00 C ATOM 0 H ILE A 758 -5.588 -6.778 -6.681 1.00 0.00 H new ATOM 0 HA ILE A 758 -3.371 -6.321 -8.439 1.00 0.00 H new ATOM 0 HB ILE A 758 -5.523 -5.451 -8.941 1.00 0.00 H new ATOM 0 HG12 ILE A 758 -3.499 -4.191 -9.714 1.00 0.00 H new ATOM 0 HG13 ILE A 758 -4.998 -3.284 -9.728 1.00 0.00 H new ATOM 0 HG21 ILE A 758 -6.522 -3.517 -7.712 1.00 0.00 H new ATOM 0 HG22 ILE A 758 -6.451 -5.006 -6.740 1.00 0.00 H new ATOM 0 HG23 ILE A 758 -5.265 -3.707 -6.466 1.00 0.00 H new ATOM 0 HD11 ILE A 758 -3.145 -1.903 -8.946 1.00 0.00 H new ATOM 0 HD12 ILE A 758 -4.339 -2.137 -7.646 1.00 0.00 H new ATOM 0 HD13 ILE A 758 -2.816 -3.059 -7.633 1.00 0.00 H new ATOM 532 N PHE A 759 -3.144 -5.065 -5.382 1.00 0.00 N ATOM 533 CA PHE A 759 -2.154 -4.422 -4.495 1.00 0.00 C ATOM 534 C PHE A 759 -0.926 -5.272 -4.275 1.00 0.00 C ATOM 535 O PHE A 759 0.171 -4.742 -4.119 1.00 0.00 O ATOM 536 CB PHE A 759 -2.732 -3.947 -3.128 1.00 0.00 C ATOM 537 CG PHE A 759 -2.793 -4.954 -1.980 1.00 0.00 C ATOM 538 CD1 PHE A 759 -1.652 -5.279 -1.252 1.00 0.00 C ATOM 539 CD2 PHE A 759 -3.977 -5.529 -1.611 1.00 0.00 C ATOM 540 CE1 PHE A 759 -1.705 -6.162 -0.200 1.00 0.00 C ATOM 541 CE2 PHE A 759 -4.034 -6.416 -0.543 1.00 0.00 C ATOM 542 CZ PHE A 759 -2.897 -6.730 0.156 1.00 0.00 C ATOM 0 H PHE A 759 -4.031 -5.306 -4.940 1.00 0.00 H new ATOM 0 HA PHE A 759 -1.859 -3.526 -5.041 1.00 0.00 H new ATOM 0 HB2 PHE A 759 -2.138 -3.096 -2.793 1.00 0.00 H new ATOM 0 HB3 PHE A 759 -3.743 -3.581 -3.304 1.00 0.00 H new ATOM 0 HD1 PHE A 759 -0.707 -4.829 -1.519 1.00 0.00 H new ATOM 0 HD2 PHE A 759 -4.879 -5.291 -2.156 1.00 0.00 H new ATOM 0 HE1 PHE A 759 -0.806 -6.407 0.345 1.00 0.00 H new ATOM 0 HE2 PHE A 759 -4.978 -6.860 -0.262 1.00 0.00 H new ATOM 0 HZ PHE A 759 -2.943 -7.422 0.984 1.00 0.00 H new ATOM 552 N THR A 760 -1.114 -6.586 -4.198 1.00 0.00 N ATOM 553 CA THR A 760 -0.015 -7.498 -3.914 1.00 0.00 C ATOM 554 C THR A 760 1.092 -7.370 -4.978 1.00 0.00 C ATOM 555 O THR A 760 2.284 -7.427 -4.665 1.00 0.00 O ATOM 556 CB THR A 760 -0.548 -8.952 -3.809 1.00 0.00 C ATOM 557 OG1 THR A 760 -1.553 -9.053 -2.802 1.00 0.00 O ATOM 558 CG2 THR A 760 0.512 -9.982 -3.467 1.00 0.00 C ATOM 0 H THR A 760 -2.017 -7.041 -4.329 1.00 0.00 H new ATOM 0 HA THR A 760 0.430 -7.232 -2.955 1.00 0.00 H new ATOM 0 HB THR A 760 -0.937 -9.167 -4.804 1.00 0.00 H new ATOM 0 HG1 THR A 760 -2.363 -8.589 -3.101 1.00 0.00 H new ATOM 0 HG21 THR A 760 0.055 -10.970 -3.413 1.00 0.00 H new ATOM 0 HG22 THR A 760 1.283 -9.980 -4.237 1.00 0.00 H new ATOM 0 HG23 THR A 760 0.960 -9.737 -2.504 1.00 0.00 H new ATOM 566 N LYS A 761 0.702 -7.171 -6.216 1.00 0.00 N ATOM 567 CA LYS A 761 1.669 -7.029 -7.277 1.00 0.00 C ATOM 568 C LYS A 761 2.055 -5.546 -7.542 1.00 0.00 C ATOM 569 O LYS A 761 3.215 -5.251 -7.846 1.00 0.00 O ATOM 570 CB LYS A 761 1.115 -7.673 -8.564 1.00 0.00 C ATOM 571 CG LYS A 761 2.086 -7.653 -9.734 1.00 0.00 C ATOM 572 CD LYS A 761 1.509 -8.200 -11.050 1.00 0.00 C ATOM 573 CE LYS A 761 1.283 -9.720 -11.069 1.00 0.00 C ATOM 574 NZ LYS A 761 0.181 -10.184 -10.198 1.00 0.00 N ATOM 0 H LYS A 761 -0.272 -7.104 -6.511 1.00 0.00 H new ATOM 0 HA LYS A 761 2.580 -7.539 -6.963 1.00 0.00 H new ATOM 0 HB2 LYS A 761 0.840 -8.706 -8.351 1.00 0.00 H new ATOM 0 HB3 LYS A 761 0.202 -7.153 -8.854 1.00 0.00 H new ATOM 0 HG2 LYS A 761 2.419 -6.628 -9.896 1.00 0.00 H new ATOM 0 HG3 LYS A 761 2.968 -8.236 -9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 761 0.560 -7.703 -11.249 1.00 0.00 H new ATOM 0 HD3 LYS A 761 2.184 -7.936 -11.864 1.00 0.00 H new ATOM 0 HE2 LYS A 761 1.077 -10.032 -12.093 1.00 0.00 H new ATOM 0 HE3 LYS A 761 2.204 -10.216 -10.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 761 -0.372 -10.911 -10.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 761 0.575 -10.586 -9.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 761 -0.437 -9.381 -9.962 1.00 0.00 H new ATOM 588 N TYR A 762 1.050 -4.678 -7.624 1.00 0.00 N ATOM 589 CA TYR A 762 1.251 -3.291 -8.086 1.00 0.00 C ATOM 590 C TYR A 762 1.431 -2.201 -7.014 1.00 0.00 C ATOM 591 O TYR A 762 1.730 -1.057 -7.375 1.00 0.00 O ATOM 592 CB TYR A 762 0.138 -2.878 -9.054 1.00 0.00 C ATOM 593 CG TYR A 762 0.093 -3.687 -10.329 1.00 0.00 C ATOM 594 CD1 TYR A 762 0.957 -3.406 -11.363 1.00 0.00 C ATOM 595 CD2 TYR A 762 -0.813 -4.725 -10.498 1.00 0.00 C ATOM 596 CE1 TYR A 762 0.936 -4.119 -12.532 1.00 0.00 C ATOM 597 CE2 TYR A 762 -0.843 -5.451 -11.671 1.00 0.00 C ATOM 598 CZ TYR A 762 0.039 -5.140 -12.684 1.00 0.00 C ATOM 599 OH TYR A 762 0.023 -5.854 -13.847 1.00 0.00 O ATOM 0 H TYR A 762 0.086 -4.902 -7.379 1.00 0.00 H new ATOM 0 HA TYR A 762 2.223 -3.340 -8.578 1.00 0.00 H new ATOM 0 HB2 TYR A 762 -0.822 -2.968 -8.546 1.00 0.00 H new ATOM 0 HB3 TYR A 762 0.266 -1.826 -9.309 1.00 0.00 H new ATOM 0 HD1 TYR A 762 1.670 -2.603 -11.249 1.00 0.00 H new ATOM 0 HD2 TYR A 762 -1.502 -4.967 -9.702 1.00 0.00 H new ATOM 0 HE1 TYR A 762 1.623 -3.877 -13.329 1.00 0.00 H new ATOM 0 HE2 TYR A 762 -1.552 -6.256 -11.795 1.00 0.00 H new ATOM 0 HH TYR A 762 -0.670 -6.545 -13.797 1.00 0.00 H new ATOM 609 N ASP A 763 1.121 -2.464 -5.750 1.00 0.00 N ATOM 610 CA ASP A 763 1.160 -1.365 -4.761 1.00 0.00 C ATOM 611 C ASP A 763 2.495 -0.879 -4.282 1.00 0.00 C ATOM 612 O ASP A 763 3.522 -1.534 -4.452 1.00 0.00 O ATOM 613 CB ASP A 763 0.076 -1.368 -3.697 1.00 0.00 C ATOM 614 CG ASP A 763 -1.139 -0.666 -4.205 1.00 0.00 C ATOM 615 OD1 ASP A 763 -1.993 -1.310 -4.818 1.00 0.00 O ATOM 616 OD2 ASP A 763 -1.214 0.555 -4.059 1.00 0.00 O ATOM 0 H ASP A 763 0.851 -3.378 -5.386 1.00 0.00 H new ATOM 0 HA ASP A 763 0.872 -0.558 -5.435 1.00 0.00 H new ATOM 0 HB2 ASP A 763 -0.174 -2.393 -3.423 1.00 0.00 H new ATOM 0 HB3 ASP A 763 0.439 -0.877 -2.794 1.00 0.00 H new ATOM 621 N GLN A 764 2.471 0.383 -3.870 1.00 0.00 N ATOM 622 CA GLN A 764 3.657 1.175 -3.554 1.00 0.00 C ATOM 623 C GLN A 764 4.458 0.689 -2.335 1.00 0.00 C ATOM 624 O GLN A 764 5.694 0.692 -2.382 1.00 0.00 O ATOM 625 CB GLN A 764 3.243 2.651 -3.384 1.00 0.00 C ATOM 626 CG GLN A 764 4.385 3.629 -3.148 1.00 0.00 C ATOM 627 CD GLN A 764 3.896 5.053 -3.050 1.00 0.00 C ATOM 628 OE1 GLN A 764 3.575 5.542 -1.961 1.00 0.00 O ATOM 629 NE2 GLN A 764 3.787 5.714 -4.178 1.00 0.00 N ATOM 0 H GLN A 764 1.601 0.900 -3.742 1.00 0.00 H new ATOM 0 HA GLN A 764 4.341 1.054 -4.394 1.00 0.00 H new ATOM 0 HB2 GLN A 764 2.699 2.963 -4.276 1.00 0.00 H new ATOM 0 HB3 GLN A 764 2.549 2.721 -2.547 1.00 0.00 H new ATOM 0 HG2 GLN A 764 4.908 3.361 -2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 764 5.106 3.548 -3.961 1.00 0.00 H new ATOM 0 HE21 GLN A 764 4.063 5.274 -5.056 1.00 0.00 H new ATOM 0 HE22 GLN A 764 3.426 6.668 -4.177 1.00 0.00 H new ATOM 638 N ASP A 765 3.802 0.340 -1.232 1.00 0.00 N ATOM 639 CA ASP A 765 4.562 -0.039 -0.038 1.00 0.00 C ATOM 640 C ASP A 765 4.697 -1.542 0.083 1.00 0.00 C ATOM 641 O ASP A 765 5.409 -2.046 0.958 1.00 0.00 O ATOM 642 CB ASP A 765 3.918 0.542 1.228 1.00 0.00 C ATOM 643 CG ASP A 765 2.574 -0.040 1.516 1.00 0.00 C ATOM 644 OD1 ASP A 765 1.621 0.268 0.784 1.00 0.00 O ATOM 645 OD2 ASP A 765 2.472 -0.810 2.469 1.00 0.00 O ATOM 0 H ASP A 765 2.787 0.310 -1.136 1.00 0.00 H new ATOM 0 HA ASP A 765 5.563 0.380 -0.144 1.00 0.00 H new ATOM 0 HB2 ASP A 765 4.576 0.363 2.079 1.00 0.00 H new ATOM 0 HB3 ASP A 765 3.825 1.622 1.119 1.00 0.00 H new ATOM 650 N GLY A 766 4.065 -2.259 -0.830 1.00 0.00 N ATOM 651 CA GLY A 766 4.171 -3.709 -0.857 1.00 0.00 C ATOM 652 C GLY A 766 3.310 -4.418 0.174 1.00 0.00 C ATOM 653 O GLY A 766 3.127 -5.639 0.092 1.00 0.00 O ATOM 0 H GLY A 766 3.474 -1.863 -1.561 1.00 0.00 H new ATOM 0 HA2 GLY A 766 3.894 -4.063 -1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 766 5.212 -3.989 -0.698 1.00 0.00 H new ATOM 657 N ASP A 767 2.796 -3.697 1.157 1.00 0.00 N ATOM 658 CA ASP A 767 1.991 -4.334 2.177 1.00 0.00 C ATOM 659 C ASP A 767 0.567 -3.857 2.122 1.00 0.00 C ATOM 660 O ASP A 767 -0.343 -4.681 2.107 1.00 0.00 O ATOM 661 CB ASP A 767 2.559 -4.102 3.582 1.00 0.00 C ATOM 662 CG ASP A 767 1.882 -4.961 4.607 1.00 0.00 C ATOM 663 OD1 ASP A 767 2.297 -6.118 4.756 1.00 0.00 O ATOM 664 OD2 ASP A 767 0.943 -4.503 5.262 1.00 0.00 O ATOM 0 H ASP A 767 2.920 -2.691 1.267 1.00 0.00 H new ATOM 0 HA ASP A 767 2.016 -5.404 1.971 1.00 0.00 H new ATOM 0 HB2 ASP A 767 3.628 -4.313 3.581 1.00 0.00 H new ATOM 0 HB3 ASP A 767 2.441 -3.053 3.853 1.00 0.00 H new ATOM 669 N GLN A 768 0.387 -2.518 2.172 1.00 0.00 N ATOM 670 CA GLN A 768 -0.900 -1.853 2.241 1.00 0.00 C ATOM 671 C GLN A 768 -1.552 -2.267 3.548 1.00 0.00 C ATOM 672 O GLN A 768 -2.156 -3.318 3.638 1.00 0.00 O ATOM 673 CB GLN A 768 -1.786 -2.133 1.008 1.00 0.00 C ATOM 674 CG GLN A 768 -2.553 -0.899 0.546 1.00 0.00 C ATOM 675 CD GLN A 768 -3.438 -1.122 -0.658 1.00 0.00 C ATOM 676 OE1 GLN A 768 -4.058 -2.278 -0.772 1.00 0.00 O flip ATOM 677 NE2 GLN A 768 -3.620 -0.222 -1.461 1.00 0.00 N flip ATOM 0 H GLN A 768 1.170 -1.864 2.164 1.00 0.00 H new ATOM 0 HA GLN A 768 -0.763 -0.772 2.224 1.00 0.00 H new ATOM 0 HB2 GLN A 768 -1.162 -2.495 0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 768 -2.493 -2.928 1.246 1.00 0.00 H new ATOM 0 HG2 GLN A 768 -3.168 -0.540 1.371 1.00 0.00 H new ATOM 0 HG3 GLN A 768 -1.839 -0.109 0.314 1.00 0.00 H new ATOM 0 HE21 GLN A 768 -3.129 0.665 -1.353 1.00 0.00 H new ATOM 0 HE22 GLN A 768 -4.264 -0.357 -2.241 1.00 0.00 H new ATOM 686 N GLU A 769 -1.483 -1.348 4.510 1.00 0.00 N ATOM 687 CA GLU A 769 -1.980 -1.423 5.927 1.00 0.00 C ATOM 688 C GLU A 769 -1.040 -0.679 6.861 1.00 0.00 C ATOM 689 O GLU A 769 -1.010 -0.949 8.058 1.00 0.00 O ATOM 690 CB GLU A 769 -2.214 -2.831 6.508 1.00 0.00 C ATOM 691 CG GLU A 769 -3.577 -3.443 6.219 1.00 0.00 C ATOM 692 CD GLU A 769 -3.714 -4.752 6.880 1.00 0.00 C ATOM 693 OE1 GLU A 769 -3.152 -5.714 6.377 1.00 0.00 O ATOM 694 OE2 GLU A 769 -4.345 -4.817 7.934 1.00 0.00 O ATOM 0 H GLU A 769 -1.044 -0.446 4.326 1.00 0.00 H new ATOM 0 HA GLU A 769 -2.965 -0.961 5.866 1.00 0.00 H new ATOM 0 HB2 GLU A 769 -1.446 -3.498 6.117 1.00 0.00 H new ATOM 0 HB3 GLU A 769 -2.077 -2.786 7.588 1.00 0.00 H new ATOM 0 HG2 GLU A 769 -4.363 -2.772 6.565 1.00 0.00 H new ATOM 0 HG3 GLU A 769 -3.708 -3.559 5.143 1.00 0.00 H new ATOM 701 N LEU A 770 -0.315 0.301 6.352 1.00 0.00 N ATOM 702 CA LEU A 770 0.550 1.051 7.219 1.00 0.00 C ATOM 703 C LEU A 770 -0.019 2.413 7.500 1.00 0.00 C ATOM 704 O LEU A 770 -0.328 3.215 6.583 1.00 0.00 O ATOM 705 CB LEU A 770 1.958 1.168 6.628 1.00 0.00 C ATOM 706 CG LEU A 770 2.767 -0.134 6.560 1.00 0.00 C ATOM 707 CD1 LEU A 770 4.073 0.086 5.825 1.00 0.00 C ATOM 708 CD2 LEU A 770 3.049 -0.665 7.958 1.00 0.00 C ATOM 0 H LEU A 770 -0.311 0.584 5.372 1.00 0.00 H new ATOM 0 HA LEU A 770 0.622 0.510 8.162 1.00 0.00 H new ATOM 0 HB2 LEU A 770 1.875 1.575 5.620 1.00 0.00 H new ATOM 0 HB3 LEU A 770 2.520 1.892 7.219 1.00 0.00 H new ATOM 0 HG LEU A 770 2.174 -0.869 6.016 1.00 0.00 H new ATOM 0 HD11 LEU A 770 4.632 -0.849 5.788 1.00 0.00 H new ATOM 0 HD12 LEU A 770 3.867 0.426 4.810 1.00 0.00 H new ATOM 0 HD13 LEU A 770 4.662 0.840 6.347 1.00 0.00 H new ATOM 0 HD21 LEU A 770 3.624 -1.589 7.887 1.00 0.00 H new ATOM 0 HD22 LEU A 770 3.619 0.075 8.520 1.00 0.00 H new ATOM 0 HD23 LEU A 770 2.107 -0.862 8.469 1.00 0.00 H new ATOM 720 N THR A 771 -0.101 2.684 8.766 1.00 0.00 N ATOM 721 CA THR A 771 -0.599 3.895 9.293 1.00 0.00 C ATOM 722 C THR A 771 0.358 4.405 10.348 1.00 0.00 C ATOM 723 O THR A 771 1.040 3.598 10.965 1.00 0.00 O ATOM 724 CB THR A 771 -2.009 3.665 9.871 1.00 0.00 C ATOM 725 OG1 THR A 771 -2.509 4.829 10.472 1.00 0.00 O ATOM 726 CG2 THR A 771 -2.095 2.538 10.887 1.00 0.00 C ATOM 0 H THR A 771 0.195 2.026 9.487 1.00 0.00 H new ATOM 0 HA THR A 771 -0.678 4.647 8.508 1.00 0.00 H new ATOM 0 HB THR A 771 -2.609 3.380 9.007 1.00 0.00 H new ATOM 0 HG1 THR A 771 -3.405 4.654 10.828 1.00 0.00 H new ATOM 0 HG21 THR A 771 -3.121 2.446 11.242 1.00 0.00 H new ATOM 0 HG22 THR A 771 -1.787 1.603 10.420 1.00 0.00 H new ATOM 0 HG23 THR A 771 -1.438 2.756 11.729 1.00 0.00 H new