USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 503 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 622 MET CE :methyl -164:sc= -3.48! (180deg=-3.92!) USER MOD Set 1.2: A 663 GLN :FLIP amide:sc= -0.901 F(o=-6.1,f=-4.4) USER MOD Single : A 623 LYS NZ :NH3+ -169:sc= -0.0454 (180deg=-0.191) USER MOD Single : A 624 GLN : amide:sc= 0.996 K(o=1,f=-0.0033) USER MOD Single : A 626 LYS NZ :NH3+ 174:sc= -0.757 (180deg=-0.853) USER MOD Single : A 628 MET CE :methyl 174:sc= -1.35 (180deg=-1.55) USER MOD Single : A 635 SER OG : rot 145:sc= -1.63! USER MOD Single : A 638 SER OG : rot -139:sc= 0.457 USER MOD Single : A 639 THR OG1 : rot 180:sc= 0.0979 USER MOD Single : A 642 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 645 HIS : no HD1:sc= -2.84 K(o=-2.8,f=-5!) USER MOD Single : A 646 LYS NZ :NH3+ 139:sc= 1.07 (180deg=0.3) USER MOD Single : A 653 TYR OH : rot 180:sc= -1.39 USER MOD Single : A 657 ASN : amide:sc= -0.0149 X(o=-0.015,f=0) USER MOD Single : A 659 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 662 LYS NZ :NH3+ 159:sc= -0.207 (180deg=-1.38) USER MOD Single : A 667 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.056) USER MOD Single : A 668 TYR OH : rot 180:sc= -0.0225 USER MOD Single : A 670 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N LEU A 618 -15.225 7.847 0.127 1.00 0.47 N ATOM 56 CA LEU A 618 -14.231 7.304 -0.789 1.00 0.34 C ATOM 57 C LEU A 618 -12.822 7.628 -0.305 1.00 0.28 C ATOM 58 O LEU A 618 -11.925 6.787 -0.365 1.00 0.27 O ATOM 59 CB LEU A 618 -14.441 7.866 -2.195 1.00 0.37 C ATOM 60 CG LEU A 618 -13.450 7.365 -3.247 1.00 0.40 C ATOM 61 CD1 LEU A 618 -13.724 5.909 -3.592 1.00 0.47 C ATOM 62 CD2 LEU A 618 -13.515 8.233 -4.492 1.00 0.53 C ATOM 0 HA LEU A 618 -14.350 6.221 -0.819 1.00 0.34 H new ATOM 0 HB2 LEU A 618 -15.451 7.618 -2.522 1.00 0.37 H new ATOM 0 HB3 LEU A 618 -14.379 8.953 -2.148 1.00 0.37 H new ATOM 0 HG LEU A 618 -12.444 7.432 -2.833 1.00 0.40 H new ATOM 0 HD11 LEU A 618 -13.008 5.572 -4.342 1.00 0.47 H new ATOM 0 HD12 LEU A 618 -13.625 5.298 -2.695 1.00 0.47 H new ATOM 0 HD13 LEU A 618 -14.735 5.813 -3.987 1.00 0.47 H new ATOM 0 HD21 LEU A 618 -12.804 7.863 -5.231 1.00 0.53 H new ATOM 0 HD22 LEU A 618 -14.522 8.198 -4.908 1.00 0.53 H new ATOM 0 HD23 LEU A 618 -13.266 9.262 -4.232 1.00 0.53 H new ATOM 74 N GLU A 619 -12.637 8.855 0.172 1.00 0.30 N ATOM 75 CA GLU A 619 -11.341 9.292 0.674 1.00 0.29 C ATOM 76 C GLU A 619 -10.887 8.415 1.830 1.00 0.25 C ATOM 77 O GLU A 619 -9.785 7.867 1.811 1.00 0.24 O ATOM 78 CB GLU A 619 -11.412 10.749 1.131 1.00 0.37 C ATOM 79 CG GLU A 619 -11.130 11.745 0.024 1.00 1.10 C ATOM 80 CD GLU A 619 -12.100 11.621 -1.135 1.00 1.93 C ATOM 81 OE1 GLU A 619 -13.220 12.164 -1.033 1.00 2.55 O ATOM 82 OE2 GLU A 619 -11.740 10.981 -2.145 1.00 2.45 O ATOM 0 H GLU A 619 -13.369 9.564 0.221 1.00 0.30 H new ATOM 0 HA GLU A 619 -10.618 9.205 -0.137 1.00 0.29 H new ATOM 0 HB2 GLU A 619 -12.403 10.945 1.541 1.00 0.37 H new ATOM 0 HB3 GLU A 619 -10.696 10.903 1.939 1.00 0.37 H new ATOM 0 HG2 GLU A 619 -11.181 12.756 0.429 1.00 1.10 H new ATOM 0 HG3 GLU A 619 -10.113 11.598 -0.341 1.00 1.10 H new ATOM 89 N ALA A 620 -11.745 8.288 2.835 1.00 0.26 N ATOM 90 CA ALA A 620 -11.432 7.480 3.997 1.00 0.26 C ATOM 91 C ALA A 620 -11.088 6.057 3.580 1.00 0.22 C ATOM 92 O ALA A 620 -10.328 5.368 4.256 1.00 0.25 O ATOM 93 CB ALA A 620 -12.592 7.486 4.980 1.00 0.30 C ATOM 0 H ALA A 620 -12.661 8.736 2.865 1.00 0.26 H new ATOM 0 HA ALA A 620 -10.562 7.911 4.493 1.00 0.26 H new ATOM 0 HB1 ALA A 620 -12.338 6.874 5.846 1.00 0.30 H new ATOM 0 HB2 ALA A 620 -12.790 8.508 5.303 1.00 0.30 H new ATOM 0 HB3 ALA A 620 -13.481 7.080 4.497 1.00 0.30 H new ATOM 99 N ARG A 621 -11.649 5.625 2.452 1.00 0.21 N ATOM 100 CA ARG A 621 -11.392 4.287 1.942 1.00 0.21 C ATOM 101 C ARG A 621 -9.946 4.185 1.484 1.00 0.19 C ATOM 102 O ARG A 621 -9.219 3.270 1.872 1.00 0.20 O ATOM 103 CB ARG A 621 -12.331 3.970 0.779 1.00 0.24 C ATOM 104 CG ARG A 621 -12.663 2.497 0.649 1.00 0.31 C ATOM 105 CD ARG A 621 -13.492 2.218 -0.595 1.00 0.25 C ATOM 106 NE ARG A 621 -14.330 3.356 -0.964 1.00 0.33 N ATOM 107 CZ ARG A 621 -15.592 3.242 -1.369 1.00 0.39 C ATOM 108 NH1 ARG A 621 -16.160 2.046 -1.459 1.00 0.52 N ATOM 109 NH2 ARG A 621 -16.288 4.327 -1.685 1.00 0.58 N ATOM 0 H ARG A 621 -12.282 6.183 1.878 1.00 0.21 H new ATOM 0 HA ARG A 621 -11.571 3.565 2.739 1.00 0.21 H new ATOM 0 HB2 ARG A 621 -13.256 4.532 0.907 1.00 0.24 H new ATOM 0 HB3 ARG A 621 -11.875 4.314 -0.149 1.00 0.24 H new ATOM 0 HG2 ARG A 621 -11.741 1.918 0.610 1.00 0.31 H new ATOM 0 HG3 ARG A 621 -13.209 2.167 1.533 1.00 0.31 H new ATOM 0 HD2 ARG A 621 -12.829 1.973 -1.425 1.00 0.25 H new ATOM 0 HD3 ARG A 621 -14.122 1.346 -0.422 1.00 0.25 H new ATOM 0 HE ARG A 621 -13.925 4.290 -0.908 1.00 0.33 H new ATOM 0 HH11 ARG A 621 -15.629 1.210 -1.217 1.00 0.52 H new ATOM 0 HH12 ARG A 621 -17.128 1.963 -1.770 1.00 0.52 H new ATOM 0 HH21 ARG A 621 -15.855 5.248 -1.617 1.00 0.58 H new ATOM 0 HH22 ARG A 621 -17.256 4.240 -1.996 1.00 0.58 H new ATOM 123 N MET A 622 -9.533 5.143 0.658 1.00 0.19 N ATOM 124 CA MET A 622 -8.167 5.179 0.158 1.00 0.21 C ATOM 125 C MET A 622 -7.209 5.550 1.282 1.00 0.21 C ATOM 126 O MET A 622 -5.989 5.504 1.120 1.00 0.26 O ATOM 127 CB MET A 622 -8.034 6.186 -0.983 1.00 0.25 C ATOM 128 CG MET A 622 -8.722 5.755 -2.268 1.00 0.69 C ATOM 129 SD MET A 622 -8.353 6.856 -3.646 1.00 0.67 S ATOM 130 CE MET A 622 -6.578 6.647 -3.774 1.00 0.55 C ATOM 0 H MET A 622 -10.126 5.902 0.323 1.00 0.19 H new ATOM 0 HA MET A 622 -7.916 4.188 -0.220 1.00 0.21 H new ATOM 0 HB2 MET A 622 -8.450 7.141 -0.662 1.00 0.25 H new ATOM 0 HB3 MET A 622 -6.976 6.352 -1.187 1.00 0.25 H new ATOM 0 HG2 MET A 622 -8.410 4.742 -2.522 1.00 0.69 H new ATOM 0 HG3 MET A 622 -9.800 5.726 -2.108 1.00 0.69 H new ATOM 0 HE1 MET A 622 -6.159 7.455 -4.374 1.00 0.55 H new ATOM 0 HE2 MET A 622 -6.136 6.668 -2.778 1.00 0.55 H new ATOM 0 HE3 MET A 622 -6.358 5.691 -4.248 1.00 0.55 H new ATOM 140 N LYS A 623 -7.781 5.913 2.424 1.00 0.22 N ATOM 141 CA LYS A 623 -7.000 6.298 3.590 1.00 0.27 C ATOM 142 C LYS A 623 -6.655 5.058 4.397 1.00 0.28 C ATOM 143 O LYS A 623 -5.490 4.797 4.694 1.00 0.34 O ATOM 144 CB LYS A 623 -7.785 7.290 4.452 1.00 0.32 C ATOM 145 CG LYS A 623 -6.910 8.266 5.230 1.00 0.76 C ATOM 146 CD LYS A 623 -6.002 7.559 6.226 1.00 1.16 C ATOM 147 CE LYS A 623 -6.795 6.754 7.245 1.00 1.97 C ATOM 148 NZ LYS A 623 -7.792 7.594 7.966 1.00 2.65 N ATOM 0 H LYS A 623 -8.790 5.948 2.566 1.00 0.22 H new ATOM 0 HA LYS A 623 -6.080 6.782 3.262 1.00 0.27 H new ATOM 0 HB2 LYS A 623 -8.461 7.856 3.811 1.00 0.32 H new ATOM 0 HB3 LYS A 623 -8.404 6.733 5.156 1.00 0.32 H new ATOM 0 HG2 LYS A 623 -6.302 8.841 4.532 1.00 0.76 H new ATOM 0 HG3 LYS A 623 -7.544 8.976 5.760 1.00 0.76 H new ATOM 0 HD2 LYS A 623 -5.322 6.897 5.690 1.00 1.16 H new ATOM 0 HD3 LYS A 623 -5.388 8.296 6.744 1.00 1.16 H new ATOM 0 HE2 LYS A 623 -7.308 5.935 6.740 1.00 1.97 H new ATOM 0 HE3 LYS A 623 -6.110 6.306 7.965 1.00 1.97 H new ATOM 0 HZ1 LYS A 623 -8.177 7.061 8.772 1.00 2.65 H new ATOM 0 HZ2 LYS A 623 -7.331 8.460 8.312 1.00 2.65 H new ATOM 0 HZ3 LYS A 623 -8.565 7.849 7.318 1.00 2.65 H new ATOM 162 N GLN A 624 -7.685 4.296 4.744 1.00 0.27 N ATOM 163 CA GLN A 624 -7.499 3.067 5.496 1.00 0.31 C ATOM 164 C GLN A 624 -6.746 2.054 4.651 1.00 0.24 C ATOM 165 O GLN A 624 -6.185 1.091 5.173 1.00 0.25 O ATOM 166 CB GLN A 624 -8.849 2.490 5.924 1.00 0.40 C ATOM 167 CG GLN A 624 -9.516 3.271 7.043 1.00 0.97 C ATOM 168 CD GLN A 624 -11.025 3.140 7.023 1.00 1.17 C ATOM 169 OE1 GLN A 624 -11.593 2.252 7.659 1.00 2.07 O ATOM 170 NE2 GLN A 624 -11.682 4.029 6.289 1.00 0.75 N ATOM 0 H GLN A 624 -8.656 4.509 4.516 1.00 0.27 H new ATOM 0 HA GLN A 624 -6.918 3.290 6.391 1.00 0.31 H new ATOM 0 HB2 GLN A 624 -9.515 2.467 5.061 1.00 0.40 H new ATOM 0 HB3 GLN A 624 -8.708 1.458 6.246 1.00 0.40 H new ATOM 0 HG2 GLN A 624 -9.137 2.920 8.003 1.00 0.97 H new ATOM 0 HG3 GLN A 624 -9.245 4.323 6.959 1.00 0.97 H new ATOM 0 HE21 GLN A 624 -11.169 4.748 5.778 1.00 0.75 H new ATOM 0 HE22 GLN A 624 -12.700 3.994 6.235 1.00 0.75 H new ATOM 179 N PHE A 625 -6.730 2.279 3.337 1.00 0.19 N ATOM 180 CA PHE A 625 -6.042 1.381 2.432 1.00 0.16 C ATOM 181 C PHE A 625 -4.556 1.699 2.409 1.00 0.12 C ATOM 182 O PHE A 625 -3.731 0.854 2.747 1.00 0.16 O ATOM 183 CB PHE A 625 -6.626 1.468 1.023 1.00 0.18 C ATOM 184 CG PHE A 625 -6.568 0.159 0.293 1.00 0.19 C ATOM 185 CD1 PHE A 625 -7.584 -0.772 0.428 1.00 0.25 C ATOM 186 CD2 PHE A 625 -5.502 -0.131 -0.543 1.00 0.41 C ATOM 187 CE1 PHE A 625 -7.538 -1.970 -0.258 1.00 0.28 C ATOM 188 CE2 PHE A 625 -5.450 -1.326 -1.229 1.00 0.45 C ATOM 189 CZ PHE A 625 -6.453 -2.280 -1.027 1.00 0.28 C ATOM 0 H PHE A 625 -7.185 3.072 2.885 1.00 0.19 H new ATOM 0 HA PHE A 625 -6.181 0.362 2.792 1.00 0.16 H new ATOM 0 HB2 PHE A 625 -7.662 1.801 1.083 1.00 0.18 H new ATOM 0 HB3 PHE A 625 -6.082 2.222 0.454 1.00 0.18 H new ATOM 0 HD1 PHE A 625 -8.421 -0.559 1.076 1.00 0.25 H new ATOM 0 HD2 PHE A 625 -4.703 0.587 -0.659 1.00 0.41 H new ATOM 0 HE1 PHE A 625 -8.363 -2.664 -0.186 1.00 0.28 H new ATOM 0 HE2 PHE A 625 -4.641 -1.524 -1.917 1.00 0.45 H new ATOM 0 HZ PHE A 625 -6.370 -3.258 -1.478 1.00 0.28 H new ATOM 199 N LYS A 626 -4.225 2.927 2.014 1.00 0.16 N ATOM 200 CA LYS A 626 -2.834 3.361 1.966 1.00 0.23 C ATOM 201 C LYS A 626 -2.151 3.050 3.292 1.00 0.25 C ATOM 202 O LYS A 626 -1.081 2.436 3.337 1.00 0.30 O ATOM 203 CB LYS A 626 -2.756 4.863 1.680 1.00 0.32 C ATOM 204 CG LYS A 626 -1.336 5.410 1.684 1.00 0.39 C ATOM 205 CD LYS A 626 -1.003 6.123 0.383 1.00 1.16 C ATOM 206 CE LYS A 626 -1.119 5.185 -0.806 1.00 2.12 C ATOM 207 NZ LYS A 626 -0.208 5.577 -1.916 1.00 3.13 N ATOM 0 H LYS A 626 -4.899 3.635 1.724 1.00 0.16 H new ATOM 0 HA LYS A 626 -2.325 2.825 1.165 1.00 0.23 H new ATOM 0 HB2 LYS A 626 -3.211 5.064 0.710 1.00 0.32 H new ATOM 0 HB3 LYS A 626 -3.345 5.398 2.426 1.00 0.32 H new ATOM 0 HG2 LYS A 626 -1.215 6.101 2.519 1.00 0.39 H new ATOM 0 HG3 LYS A 626 -0.632 4.593 1.841 1.00 0.39 H new ATOM 0 HD2 LYS A 626 -1.676 6.970 0.248 1.00 1.16 H new ATOM 0 HD3 LYS A 626 0.009 6.525 0.435 1.00 1.16 H new ATOM 0 HE2 LYS A 626 -0.888 4.168 -0.489 1.00 2.12 H new ATOM 0 HE3 LYS A 626 -2.148 5.181 -1.166 1.00 2.12 H new ATOM 0 HZ1 LYS A 626 -0.243 4.856 -2.665 1.00 3.13 H new ATOM 0 HZ2 LYS A 626 -0.508 6.494 -2.304 1.00 3.13 H new ATOM 0 HZ3 LYS A 626 0.765 5.655 -1.556 1.00 3.13 H new ATOM 221 N ASP A 627 -2.787 3.487 4.372 1.00 0.33 N ATOM 222 CA ASP A 627 -2.276 3.246 5.713 1.00 0.40 C ATOM 223 C ASP A 627 -2.065 1.754 5.933 1.00 0.32 C ATOM 224 O ASP A 627 -1.016 1.333 6.417 1.00 0.29 O ATOM 225 CB ASP A 627 -3.246 3.800 6.760 1.00 0.55 C ATOM 226 CG ASP A 627 -2.787 3.523 8.178 1.00 0.90 C ATOM 227 OD1 ASP A 627 -1.991 4.324 8.711 1.00 0.97 O ATOM 228 OD2 ASP A 627 -3.225 2.506 8.756 1.00 1.36 O ATOM 0 H ASP A 627 -3.661 4.012 4.343 1.00 0.33 H new ATOM 0 HA ASP A 627 -1.319 3.757 5.818 1.00 0.40 H new ATOM 0 HB2 ASP A 627 -3.353 4.876 6.619 1.00 0.55 H new ATOM 0 HB3 ASP A 627 -4.231 3.359 6.607 1.00 0.55 H new ATOM 233 N MET A 628 -3.071 0.959 5.567 1.00 0.35 N ATOM 234 CA MET A 628 -2.995 -0.491 5.708 1.00 0.36 C ATOM 235 C MET A 628 -1.718 -1.022 5.072 1.00 0.28 C ATOM 236 O MET A 628 -1.083 -1.938 5.595 1.00 0.32 O ATOM 237 CB MET A 628 -4.209 -1.156 5.055 1.00 0.47 C ATOM 238 CG MET A 628 -4.101 -2.671 4.962 1.00 0.69 C ATOM 239 SD MET A 628 -5.376 -3.400 3.916 1.00 0.96 S ATOM 240 CE MET A 628 -4.997 -2.649 2.336 1.00 0.38 C ATOM 0 H MET A 628 -3.948 1.297 5.171 1.00 0.35 H new ATOM 0 HA MET A 628 -2.988 -0.729 6.772 1.00 0.36 H new ATOM 0 HB2 MET A 628 -5.103 -0.899 5.624 1.00 0.47 H new ATOM 0 HB3 MET A 628 -4.340 -0.748 4.053 1.00 0.47 H new ATOM 0 HG2 MET A 628 -3.120 -2.937 4.570 1.00 0.69 H new ATOM 0 HG3 MET A 628 -4.171 -3.098 5.963 1.00 0.69 H new ATOM 0 HE1 MET A 628 -5.633 -3.083 1.565 1.00 0.38 H new ATOM 0 HE2 MET A 628 -5.176 -1.575 2.391 1.00 0.38 H new ATOM 0 HE3 MET A 628 -3.951 -2.831 2.088 1.00 0.38 H new ATOM 250 N LEU A 629 -1.351 -0.443 3.933 1.00 0.22 N ATOM 251 CA LEU A 629 -0.155 -0.850 3.225 1.00 0.26 C ATOM 252 C LEU A 629 1.067 -0.655 4.110 1.00 0.31 C ATOM 253 O LEU A 629 1.947 -1.512 4.171 1.00 0.45 O ATOM 254 CB LEU A 629 0.001 -0.046 1.933 1.00 0.28 C ATOM 255 CG LEU A 629 -1.294 0.251 1.170 1.00 0.44 C ATOM 256 CD1 LEU A 629 -0.989 0.916 -0.159 1.00 1.01 C ATOM 257 CD2 LEU A 629 -2.107 -1.015 0.951 1.00 1.03 C ATOM 0 H LEU A 629 -1.870 0.311 3.484 1.00 0.22 H new ATOM 0 HA LEU A 629 -0.245 -1.906 2.970 1.00 0.26 H new ATOM 0 HB2 LEU A 629 0.484 0.901 2.173 1.00 0.28 H new ATOM 0 HB3 LEU A 629 0.675 -0.588 1.270 1.00 0.28 H new ATOM 0 HG LEU A 629 -1.888 0.934 1.777 1.00 0.44 H new ATOM 0 HD11 LEU A 629 -1.921 1.119 -0.687 1.00 1.01 H new ATOM 0 HD12 LEU A 629 -0.459 1.852 0.016 1.00 1.01 H new ATOM 0 HD13 LEU A 629 -0.367 0.255 -0.763 1.00 1.01 H new ATOM 0 HD21 LEU A 629 -3.020 -0.772 0.407 1.00 1.03 H new ATOM 0 HD22 LEU A 629 -1.520 -1.729 0.374 1.00 1.03 H new ATOM 0 HD23 LEU A 629 -2.365 -1.453 1.915 1.00 1.03 H new ATOM 269 N LEU A 630 1.109 0.481 4.796 1.00 0.29 N ATOM 270 CA LEU A 630 2.220 0.792 5.687 1.00 0.38 C ATOM 271 C LEU A 630 2.077 0.051 7.015 1.00 0.40 C ATOM 272 O LEU A 630 3.019 -0.015 7.804 1.00 0.58 O ATOM 273 CB LEU A 630 2.299 2.297 5.928 1.00 0.44 C ATOM 274 CG LEU A 630 3.719 2.849 6.039 1.00 0.53 C ATOM 275 CD1 LEU A 630 3.780 4.259 5.484 1.00 1.22 C ATOM 276 CD2 LEU A 630 4.196 2.817 7.482 1.00 1.40 C ATOM 0 H LEU A 630 0.388 1.201 4.752 1.00 0.29 H new ATOM 0 HA LEU A 630 3.143 0.462 5.210 1.00 0.38 H new ATOM 0 HB2 LEU A 630 1.787 2.810 5.114 1.00 0.44 H new ATOM 0 HB3 LEU A 630 1.758 2.534 6.844 1.00 0.44 H new ATOM 0 HG LEU A 630 4.383 2.217 5.450 1.00 0.53 H new ATOM 0 HD11 LEU A 630 4.798 4.640 5.569 1.00 1.22 H new ATOM 0 HD12 LEU A 630 3.483 4.250 4.435 1.00 1.22 H new ATOM 0 HD13 LEU A 630 3.104 4.901 6.048 1.00 1.22 H new ATOM 0 HD21 LEU A 630 5.209 3.214 7.539 1.00 1.40 H new ATOM 0 HD22 LEU A 630 3.533 3.424 8.098 1.00 1.40 H new ATOM 0 HD23 LEU A 630 4.188 1.789 7.845 1.00 1.40 H new ATOM 288 N GLU A 631 0.893 -0.509 7.256 1.00 0.31 N ATOM 289 CA GLU A 631 0.634 -1.243 8.491 1.00 0.37 C ATOM 290 C GLU A 631 1.354 -2.587 8.493 1.00 0.31 C ATOM 291 O GLU A 631 2.104 -2.895 9.420 1.00 0.38 O ATOM 292 CB GLU A 631 -0.868 -1.457 8.691 1.00 0.48 C ATOM 293 CG GLU A 631 -1.616 -0.195 9.089 1.00 0.84 C ATOM 294 CD GLU A 631 -1.122 0.384 10.401 1.00 1.13 C ATOM 295 OE1 GLU A 631 -1.623 -0.042 11.463 1.00 1.33 O ATOM 296 OE2 GLU A 631 -0.235 1.262 10.365 1.00 1.76 O ATOM 0 H GLU A 631 0.101 -0.468 6.614 1.00 0.31 H new ATOM 0 HA GLU A 631 1.018 -0.643 9.317 1.00 0.37 H new ATOM 0 HB2 GLU A 631 -1.297 -1.847 7.768 1.00 0.48 H new ATOM 0 HB3 GLU A 631 -1.019 -2.216 9.459 1.00 0.48 H new ATOM 0 HG2 GLU A 631 -1.507 0.551 8.302 1.00 0.84 H new ATOM 0 HG3 GLU A 631 -2.680 -0.418 9.172 1.00 0.84 H new ATOM 303 N ARG A 632 1.126 -3.386 7.453 1.00 0.27 N ATOM 304 CA ARG A 632 1.764 -4.692 7.353 1.00 0.32 C ATOM 305 C ARG A 632 3.047 -4.595 6.545 1.00 0.28 C ATOM 306 O ARG A 632 3.975 -5.384 6.727 1.00 0.59 O ATOM 307 CB ARG A 632 0.820 -5.707 6.707 1.00 0.47 C ATOM 308 CG ARG A 632 -0.509 -5.843 7.424 1.00 0.69 C ATOM 309 CD ARG A 632 -1.564 -4.943 6.806 1.00 0.63 C ATOM 310 NE ARG A 632 -2.715 -4.761 7.688 1.00 0.98 N ATOM 311 CZ ARG A 632 -3.966 -5.057 7.341 1.00 1.37 C ATOM 312 NH1 ARG A 632 -4.225 -5.547 6.136 1.00 2.11 N ATOM 313 NH2 ARG A 632 -4.957 -4.862 8.199 1.00 1.82 N ATOM 0 H ARG A 632 0.509 -3.153 6.675 1.00 0.27 H new ATOM 0 HA ARG A 632 2.004 -5.030 8.361 1.00 0.32 H new ATOM 0 HB2 ARG A 632 0.637 -5.414 5.673 1.00 0.47 H new ATOM 0 HB3 ARG A 632 1.310 -6.680 6.680 1.00 0.47 H new ATOM 0 HG2 ARG A 632 -0.843 -6.880 7.382 1.00 0.69 H new ATOM 0 HG3 ARG A 632 -0.384 -5.591 8.477 1.00 0.69 H new ATOM 0 HD2 ARG A 632 -1.124 -3.972 6.579 1.00 0.63 H new ATOM 0 HD3 ARG A 632 -1.896 -5.371 5.860 1.00 0.63 H new ATOM 0 HE ARG A 632 -2.551 -4.386 8.622 1.00 0.98 H new ATOM 0 HH11 ARG A 632 -3.465 -5.698 5.473 1.00 2.11 H new ATOM 0 HH12 ARG A 632 -5.184 -5.773 5.873 1.00 2.11 H new ATOM 0 HH21 ARG A 632 -4.762 -4.485 9.126 1.00 1.82 H new ATOM 0 HH22 ARG A 632 -5.915 -5.089 7.932 1.00 1.82 H new ATOM 327 N GLY A 633 3.090 -3.615 5.651 1.00 0.37 N ATOM 328 CA GLY A 633 4.256 -3.419 4.819 1.00 0.45 C ATOM 329 C GLY A 633 4.097 -4.034 3.448 1.00 0.39 C ATOM 330 O GLY A 633 4.555 -5.150 3.201 1.00 0.41 O ATOM 0 H GLY A 633 2.333 -2.951 5.489 1.00 0.37 H new ATOM 0 HA2 GLY A 633 4.449 -2.351 4.715 1.00 0.45 H new ATOM 0 HA3 GLY A 633 5.126 -3.854 5.310 1.00 0.45 H new ATOM 334 N VAL A 634 3.437 -3.303 2.560 1.00 0.32 N ATOM 335 CA VAL A 634 3.227 -3.756 1.198 1.00 0.27 C ATOM 336 C VAL A 634 4.472 -3.434 0.389 1.00 0.32 C ATOM 337 O VAL A 634 4.439 -2.633 -0.545 1.00 0.57 O ATOM 338 CB VAL A 634 1.973 -3.100 0.570 1.00 0.20 C ATOM 339 CG1 VAL A 634 1.842 -3.439 -0.909 1.00 0.27 C ATOM 340 CG2 VAL A 634 0.727 -3.541 1.320 1.00 0.23 C ATOM 0 H VAL A 634 3.036 -2.387 2.764 1.00 0.32 H new ATOM 0 HA VAL A 634 3.052 -4.832 1.197 1.00 0.27 H new ATOM 0 HB VAL A 634 2.084 -2.019 0.653 1.00 0.20 H new ATOM 0 HG11 VAL A 634 0.950 -2.961 -1.314 1.00 0.27 H new ATOM 0 HG12 VAL A 634 2.721 -3.080 -1.444 1.00 0.27 H new ATOM 0 HG13 VAL A 634 1.760 -4.519 -1.029 1.00 0.27 H new ATOM 0 HG21 VAL A 634 -0.151 -3.075 0.872 1.00 0.23 H new ATOM 0 HG22 VAL A 634 0.632 -4.625 1.262 1.00 0.23 H new ATOM 0 HG23 VAL A 634 0.805 -3.239 2.364 1.00 0.23 H new ATOM 350 N SER A 635 5.575 -4.054 0.816 1.00 0.20 N ATOM 351 CA SER A 635 6.888 -3.894 0.197 1.00 0.21 C ATOM 352 C SER A 635 6.849 -2.965 -1.005 1.00 0.21 C ATOM 353 O SER A 635 6.365 -3.331 -2.077 1.00 0.24 O ATOM 354 CB SER A 635 7.424 -5.257 -0.209 1.00 0.25 C ATOM 355 OG SER A 635 8.656 -5.137 -0.898 1.00 0.26 O ATOM 0 H SER A 635 5.578 -4.690 1.613 1.00 0.20 H new ATOM 0 HA SER A 635 7.551 -3.436 0.932 1.00 0.21 H new ATOM 0 HB2 SER A 635 7.559 -5.877 0.677 1.00 0.25 H new ATOM 0 HB3 SER A 635 6.697 -5.763 -0.844 1.00 0.25 H new ATOM 0 HG SER A 635 9.233 -5.895 -0.670 1.00 0.26 H new ATOM 361 N ALA A 636 7.374 -1.764 -0.813 1.00 0.22 N ATOM 362 CA ALA A 636 7.401 -0.753 -1.859 1.00 0.25 C ATOM 363 C ALA A 636 8.242 -1.192 -3.060 1.00 0.26 C ATOM 364 O ALA A 636 8.486 -0.404 -3.975 1.00 0.39 O ATOM 365 CB ALA A 636 7.916 0.555 -1.282 1.00 0.29 C ATOM 0 H ALA A 636 7.791 -1.464 0.068 1.00 0.22 H new ATOM 0 HA ALA A 636 6.384 -0.612 -2.226 1.00 0.25 H new ATOM 0 HB1 ALA A 636 7.937 1.314 -2.064 1.00 0.29 H new ATOM 0 HB2 ALA A 636 7.258 0.882 -0.477 1.00 0.29 H new ATOM 0 HB3 ALA A 636 8.923 0.409 -0.891 1.00 0.29 H new ATOM 371 N PHE A 637 8.683 -2.448 -3.054 1.00 0.25 N ATOM 372 CA PHE A 637 9.484 -2.984 -4.148 1.00 0.25 C ATOM 373 C PHE A 637 9.384 -4.510 -4.211 1.00 0.22 C ATOM 374 O PHE A 637 10.392 -5.213 -4.137 1.00 0.29 O ATOM 375 CB PHE A 637 10.947 -2.549 -4.004 1.00 0.29 C ATOM 376 CG PHE A 637 11.450 -2.563 -2.587 1.00 0.30 C ATOM 377 CD1 PHE A 637 11.987 -3.718 -2.038 1.00 0.40 C ATOM 378 CD2 PHE A 637 11.392 -1.420 -1.804 1.00 0.36 C ATOM 379 CE1 PHE A 637 12.455 -3.731 -0.738 1.00 0.47 C ATOM 380 CE2 PHE A 637 11.857 -1.428 -0.504 1.00 0.39 C ATOM 381 CZ PHE A 637 12.389 -2.585 0.029 1.00 0.41 C ATOM 0 H PHE A 637 8.498 -3.113 -2.303 1.00 0.25 H new ATOM 0 HA PHE A 637 9.089 -2.582 -5.081 1.00 0.25 H new ATOM 0 HB2 PHE A 637 11.572 -3.207 -4.608 1.00 0.29 H new ATOM 0 HB3 PHE A 637 11.058 -1.543 -4.409 1.00 0.29 H new ATOM 0 HD1 PHE A 637 12.040 -4.617 -2.633 1.00 0.40 H new ATOM 0 HD2 PHE A 637 10.978 -0.512 -2.216 1.00 0.36 H new ATOM 0 HE1 PHE A 637 12.872 -4.636 -0.322 1.00 0.47 H new ATOM 0 HE2 PHE A 637 11.805 -0.531 0.095 1.00 0.39 H new ATOM 0 HZ PHE A 637 12.753 -2.594 1.046 1.00 0.41 H new ATOM 391 N SER A 638 8.158 -5.015 -4.353 1.00 0.17 N ATOM 392 CA SER A 638 7.923 -6.457 -4.434 1.00 0.16 C ATOM 393 C SER A 638 6.739 -6.759 -5.353 1.00 0.16 C ATOM 394 O SER A 638 6.331 -5.910 -6.146 1.00 0.23 O ATOM 395 CB SER A 638 7.675 -7.037 -3.041 1.00 0.18 C ATOM 396 OG SER A 638 7.689 -8.455 -3.064 1.00 1.15 O ATOM 0 H SER A 638 7.313 -4.447 -4.414 1.00 0.17 H new ATOM 0 HA SER A 638 8.813 -6.926 -4.853 1.00 0.16 H new ATOM 0 HB2 SER A 638 8.438 -6.675 -2.353 1.00 0.18 H new ATOM 0 HB3 SER A 638 6.714 -6.687 -2.664 1.00 0.18 H new ATOM 0 HG SER A 638 6.972 -8.799 -2.491 1.00 1.15 H new ATOM 402 N THR A 639 6.187 -7.968 -5.242 1.00 0.16 N ATOM 403 CA THR A 639 5.056 -8.363 -6.072 1.00 0.18 C ATOM 404 C THR A 639 3.737 -8.188 -5.329 1.00 0.17 C ATOM 405 O THR A 639 3.555 -8.702 -4.227 1.00 0.19 O ATOM 406 CB THR A 639 5.184 -9.819 -6.559 1.00 0.22 C ATOM 407 OG1 THR A 639 3.885 -10.374 -6.802 1.00 0.29 O ATOM 408 CG2 THR A 639 5.929 -10.674 -5.546 1.00 0.22 C ATOM 0 H THR A 639 6.505 -8.684 -4.589 1.00 0.16 H new ATOM 0 HA THR A 639 5.064 -7.706 -6.942 1.00 0.18 H new ATOM 0 HB THR A 639 5.755 -9.814 -7.488 1.00 0.22 H new ATOM 0 HG1 THR A 639 3.977 -11.299 -7.113 1.00 0.29 H new ATOM 0 HG21 THR A 639 6.004 -11.696 -5.917 1.00 0.22 H new ATOM 0 HG22 THR A 639 6.930 -10.269 -5.394 1.00 0.22 H new ATOM 0 HG23 THR A 639 5.389 -10.670 -4.599 1.00 0.22 H new ATOM 416 N TRP A 640 2.826 -7.455 -5.962 1.00 0.16 N ATOM 417 CA TRP A 640 1.510 -7.163 -5.402 1.00 0.17 C ATOM 418 C TRP A 640 0.827 -8.401 -4.809 1.00 0.17 C ATOM 419 O TRP A 640 -0.035 -8.273 -3.940 1.00 0.18 O ATOM 420 CB TRP A 640 0.632 -6.535 -6.491 1.00 0.20 C ATOM 421 CG TRP A 640 -0.825 -6.463 -6.149 1.00 0.21 C ATOM 422 CD1 TRP A 640 -1.787 -7.355 -6.515 1.00 0.23 C ATOM 423 CD2 TRP A 640 -1.487 -5.448 -5.386 1.00 0.23 C ATOM 424 NE1 TRP A 640 -3.012 -6.952 -6.031 1.00 0.25 N ATOM 425 CE2 TRP A 640 -2.852 -5.786 -5.334 1.00 0.26 C ATOM 426 CE3 TRP A 640 -1.060 -4.288 -4.740 1.00 0.25 C ATOM 427 CZ2 TRP A 640 -3.790 -5.004 -4.665 1.00 0.30 C ATOM 428 CZ3 TRP A 640 -1.992 -3.511 -4.075 1.00 0.30 C ATOM 429 CH2 TRP A 640 -3.343 -3.872 -4.042 1.00 0.32 C ATOM 0 H TRP A 640 2.981 -7.045 -6.883 1.00 0.16 H new ATOM 0 HA TRP A 640 1.646 -6.465 -4.576 1.00 0.17 H new ATOM 0 HB2 TRP A 640 0.994 -5.528 -6.696 1.00 0.20 H new ATOM 0 HB3 TRP A 640 0.749 -7.109 -7.410 1.00 0.20 H new ATOM 0 HD1 TRP A 640 -1.615 -8.247 -7.099 1.00 0.23 H new ATOM 0 HE1 TRP A 640 -3.895 -7.443 -6.170 1.00 0.25 H new ATOM 0 HE3 TRP A 640 -0.019 -4.001 -4.759 1.00 0.25 H new ATOM 0 HZ2 TRP A 640 -4.833 -5.282 -4.639 1.00 0.30 H new ATOM 0 HZ3 TRP A 640 -1.671 -2.610 -3.573 1.00 0.30 H new ATOM 0 HH2 TRP A 640 -4.046 -3.245 -3.514 1.00 0.32 H new ATOM 440 N GLU A 641 1.203 -9.592 -5.271 1.00 0.18 N ATOM 441 CA GLU A 641 0.598 -10.825 -4.761 1.00 0.19 C ATOM 442 C GLU A 641 1.148 -11.177 -3.389 1.00 0.16 C ATOM 443 O GLU A 641 0.396 -11.533 -2.473 1.00 0.15 O ATOM 444 CB GLU A 641 0.820 -11.981 -5.738 1.00 0.24 C ATOM 445 CG GLU A 641 0.250 -11.723 -7.123 1.00 0.88 C ATOM 446 CD GLU A 641 0.585 -12.828 -8.104 1.00 1.77 C ATOM 447 OE1 GLU A 641 1.681 -12.783 -8.699 1.00 2.18 O ATOM 448 OE2 GLU A 641 -0.251 -13.741 -8.276 1.00 2.59 O ATOM 0 H GLU A 641 1.914 -9.731 -5.989 1.00 0.18 H new ATOM 0 HA GLU A 641 -0.474 -10.655 -4.663 1.00 0.19 H new ATOM 0 HB2 GLU A 641 1.889 -12.173 -5.824 1.00 0.24 H new ATOM 0 HB3 GLU A 641 0.366 -12.884 -5.329 1.00 0.24 H new ATOM 0 HG2 GLU A 641 -0.833 -11.620 -7.053 1.00 0.88 H new ATOM 0 HG3 GLU A 641 0.637 -10.777 -7.501 1.00 0.88 H new ATOM 455 N LYS A 642 2.458 -11.104 -3.245 1.00 0.16 N ATOM 456 CA LYS A 642 3.063 -11.372 -1.952 1.00 0.16 C ATOM 457 C LYS A 642 2.498 -10.353 -0.980 1.00 0.15 C ATOM 458 O LYS A 642 2.152 -10.653 0.172 1.00 0.18 O ATOM 459 CB LYS A 642 4.588 -11.275 -2.024 1.00 0.17 C ATOM 460 CG LYS A 642 5.270 -12.604 -2.322 1.00 0.26 C ATOM 461 CD LYS A 642 4.703 -13.271 -3.568 1.00 1.28 C ATOM 462 CE LYS A 642 5.479 -14.528 -3.930 1.00 1.89 C ATOM 463 NZ LYS A 642 4.942 -15.178 -5.158 1.00 2.61 N ATOM 0 H LYS A 642 3.113 -10.867 -3.990 1.00 0.16 H new ATOM 0 HA LYS A 642 2.834 -12.386 -1.625 1.00 0.16 H new ATOM 0 HB2 LYS A 642 4.862 -10.555 -2.795 1.00 0.17 H new ATOM 0 HB3 LYS A 642 4.964 -10.887 -1.077 1.00 0.17 H new ATOM 0 HG2 LYS A 642 6.340 -12.441 -2.453 1.00 0.26 H new ATOM 0 HG3 LYS A 642 5.152 -13.271 -1.468 1.00 0.26 H new ATOM 0 HD2 LYS A 642 3.656 -13.524 -3.402 1.00 1.28 H new ATOM 0 HD3 LYS A 642 4.733 -12.571 -4.403 1.00 1.28 H new ATOM 0 HE2 LYS A 642 6.528 -14.276 -4.082 1.00 1.89 H new ATOM 0 HE3 LYS A 642 5.438 -15.232 -3.099 1.00 1.89 H new ATOM 0 HZ1 LYS A 642 5.498 -16.031 -5.371 1.00 2.61 H new ATOM 0 HZ2 LYS A 642 3.948 -15.442 -5.005 1.00 2.61 H new ATOM 0 HZ3 LYS A 642 5.005 -14.515 -5.957 1.00 2.61 H new ATOM 477 N GLU A 643 2.361 -9.140 -1.491 1.00 0.16 N ATOM 478 CA GLU A 643 1.814 -8.057 -0.719 1.00 0.20 C ATOM 479 C GLU A 643 0.343 -8.317 -0.452 1.00 0.15 C ATOM 480 O GLU A 643 -0.223 -7.806 0.515 1.00 0.15 O ATOM 481 CB GLU A 643 2.020 -6.727 -1.440 1.00 0.31 C ATOM 482 CG GLU A 643 3.450 -6.518 -1.919 1.00 0.36 C ATOM 483 CD GLU A 643 4.478 -6.952 -0.892 1.00 1.19 C ATOM 484 OE1 GLU A 643 4.454 -6.416 0.236 1.00 1.68 O ATOM 485 OE2 GLU A 643 5.301 -7.834 -1.213 1.00 1.68 O ATOM 0 H GLU A 643 2.625 -8.889 -2.444 1.00 0.16 H new ATOM 0 HA GLU A 643 2.335 -7.996 0.237 1.00 0.20 H new ATOM 0 HB2 GLU A 643 1.346 -6.677 -2.296 1.00 0.31 H new ATOM 0 HB3 GLU A 643 1.746 -5.912 -0.770 1.00 0.31 H new ATOM 0 HG2 GLU A 643 3.605 -7.077 -2.842 1.00 0.36 H new ATOM 0 HG3 GLU A 643 3.600 -5.464 -2.155 1.00 0.36 H new ATOM 492 N LEU A 644 -0.278 -9.125 -1.315 1.00 0.16 N ATOM 493 CA LEU A 644 -1.675 -9.471 -1.130 1.00 0.21 C ATOM 494 C LEU A 644 -1.840 -10.131 0.214 1.00 0.24 C ATOM 495 O LEU A 644 -2.315 -9.511 1.151 1.00 0.33 O ATOM 496 CB LEU A 644 -2.193 -10.435 -2.200 1.00 0.24 C ATOM 497 CG LEU A 644 -3.391 -9.958 -3.003 1.00 0.23 C ATOM 498 CD1 LEU A 644 -2.984 -8.868 -3.963 1.00 0.47 C ATOM 499 CD2 LEU A 644 -4.023 -11.126 -3.740 1.00 0.40 C ATOM 0 H LEU A 644 0.163 -9.543 -2.135 1.00 0.16 H new ATOM 0 HA LEU A 644 -2.248 -8.547 -1.203 1.00 0.21 H new ATOM 0 HB2 LEU A 644 -1.379 -10.649 -2.892 1.00 0.24 H new ATOM 0 HB3 LEU A 644 -2.456 -11.376 -1.716 1.00 0.24 H new ATOM 0 HG LEU A 644 -4.131 -9.543 -2.319 1.00 0.23 H new ATOM 0 HD11 LEU A 644 -3.855 -8.539 -4.530 1.00 0.47 H new ATOM 0 HD12 LEU A 644 -2.574 -8.026 -3.405 1.00 0.47 H new ATOM 0 HD13 LEU A 644 -2.228 -9.251 -4.649 1.00 0.47 H new ATOM 0 HD21 LEU A 644 -4.881 -10.774 -4.313 1.00 0.40 H new ATOM 0 HD22 LEU A 644 -3.292 -11.568 -4.417 1.00 0.40 H new ATOM 0 HD23 LEU A 644 -4.351 -11.876 -3.020 1.00 0.40 H new ATOM 511 N HIS A 645 -1.396 -11.380 0.318 1.00 0.22 N ATOM 512 CA HIS A 645 -1.545 -12.116 1.566 1.00 0.27 C ATOM 513 C HIS A 645 -1.243 -11.228 2.767 1.00 0.24 C ATOM 514 O HIS A 645 -1.987 -11.243 3.758 1.00 0.25 O ATOM 515 CB HIS A 645 -0.689 -13.393 1.586 1.00 0.32 C ATOM 516 CG HIS A 645 0.792 -13.167 1.594 1.00 0.31 C ATOM 517 ND1 HIS A 645 1.432 -12.630 2.684 1.00 0.87 N ATOM 518 CD2 HIS A 645 1.708 -13.457 0.639 1.00 1.01 C ATOM 519 CE1 HIS A 645 2.715 -12.608 2.374 1.00 0.55 C ATOM 520 NE2 HIS A 645 2.932 -13.099 1.144 1.00 0.70 N ATOM 0 H HIS A 645 -0.938 -11.895 -0.434 1.00 0.22 H new ATOM 0 HA HIS A 645 -2.587 -12.429 1.634 1.00 0.27 H new ATOM 0 HB2 HIS A 645 -0.956 -13.977 2.467 1.00 0.32 H new ATOM 0 HB3 HIS A 645 -0.944 -13.996 0.715 1.00 0.32 H new ATOM 0 HD2 HIS A 645 1.512 -13.887 -0.332 1.00 1.01 H new ATOM 0 HE1 HIS A 645 3.492 -12.241 3.028 1.00 0.55 H new ATOM 0 HE2 HIS A 645 3.833 -13.189 0.675 1.00 0.70 H new ATOM 528 N LYS A 646 -0.192 -10.413 2.650 1.00 0.21 N ATOM 529 CA LYS A 646 0.196 -9.514 3.737 1.00 0.22 C ATOM 530 C LYS A 646 -0.991 -8.706 4.262 1.00 0.19 C ATOM 531 O LYS A 646 -1.181 -8.584 5.472 1.00 0.22 O ATOM 532 CB LYS A 646 1.300 -8.560 3.279 1.00 0.26 C ATOM 533 CG LYS A 646 2.636 -9.242 3.040 1.00 0.38 C ATOM 534 CD LYS A 646 3.803 -8.307 3.317 1.00 0.66 C ATOM 535 CE LYS A 646 3.860 -7.908 4.783 1.00 1.85 C ATOM 536 NZ LYS A 646 5.185 -7.337 5.153 1.00 2.51 N ATOM 0 H LYS A 646 0.400 -10.358 1.821 1.00 0.21 H new ATOM 0 HA LYS A 646 0.567 -10.139 4.549 1.00 0.22 H new ATOM 0 HB2 LYS A 646 0.984 -8.067 2.359 1.00 0.26 H new ATOM 0 HB3 LYS A 646 1.429 -7.781 4.030 1.00 0.26 H new ATOM 0 HG2 LYS A 646 2.715 -10.122 3.679 1.00 0.38 H new ATOM 0 HG3 LYS A 646 2.687 -9.592 2.009 1.00 0.38 H new ATOM 0 HD2 LYS A 646 4.736 -8.794 3.035 1.00 0.66 H new ATOM 0 HD3 LYS A 646 3.710 -7.414 2.699 1.00 0.66 H new ATOM 0 HE2 LYS A 646 3.079 -7.177 4.991 1.00 1.85 H new ATOM 0 HE3 LYS A 646 3.654 -8.779 5.405 1.00 1.85 H new ATOM 0 HZ1 LYS A 646 5.048 -6.521 5.782 1.00 2.51 H new ATOM 0 HZ2 LYS A 646 5.750 -8.060 5.642 1.00 2.51 H new ATOM 0 HZ3 LYS A 646 5.684 -7.031 4.293 1.00 2.51 H new ATOM 550 N ILE A 647 -1.776 -8.146 3.349 1.00 0.16 N ATOM 551 CA ILE A 647 -2.938 -7.329 3.714 1.00 0.14 C ATOM 552 C ILE A 647 -4.269 -8.083 3.613 1.00 0.16 C ATOM 553 O ILE A 647 -5.085 -8.018 4.527 1.00 0.39 O ATOM 554 CB ILE A 647 -3.016 -6.090 2.814 1.00 0.15 C ATOM 555 CG1 ILE A 647 -2.901 -6.526 1.351 1.00 0.19 C ATOM 556 CG2 ILE A 647 -1.926 -5.096 3.195 1.00 0.26 C ATOM 557 CD1 ILE A 647 -2.585 -5.410 0.389 1.00 0.21 C ATOM 0 H ILE A 647 -1.631 -8.241 2.344 1.00 0.16 H new ATOM 0 HA ILE A 647 -2.791 -7.050 4.757 1.00 0.14 H new ATOM 0 HB ILE A 647 -3.974 -5.588 2.949 1.00 0.15 H new ATOM 0 HG12 ILE A 647 -2.125 -7.287 1.272 1.00 0.19 H new ATOM 0 HG13 ILE A 647 -3.838 -6.994 1.050 1.00 0.19 H new ATOM 0 HG21 ILE A 647 -1.991 -4.220 2.550 1.00 0.26 H new ATOM 0 HG22 ILE A 647 -2.058 -4.792 4.233 1.00 0.26 H new ATOM 0 HG23 ILE A 647 -0.949 -5.564 3.075 1.00 0.26 H new ATOM 0 HD11 ILE A 647 -2.522 -5.809 -0.623 1.00 0.21 H new ATOM 0 HD12 ILE A 647 -3.372 -4.657 0.434 1.00 0.21 H new ATOM 0 HD13 ILE A 647 -1.632 -4.955 0.660 1.00 0.21 H new ATOM 569 N VAL A 648 -4.485 -8.764 2.485 1.00 0.22 N ATOM 570 CA VAL A 648 -5.717 -9.515 2.222 1.00 0.21 C ATOM 571 C VAL A 648 -6.192 -10.307 3.431 1.00 0.17 C ATOM 572 O VAL A 648 -7.387 -10.581 3.550 1.00 0.15 O ATOM 573 CB VAL A 648 -5.564 -10.468 1.021 1.00 0.30 C ATOM 574 CG1 VAL A 648 -4.871 -9.770 -0.120 1.00 1.28 C ATOM 575 CG2 VAL A 648 -4.835 -11.737 1.417 1.00 0.89 C ATOM 0 H VAL A 648 -3.807 -8.811 1.724 1.00 0.22 H new ATOM 0 HA VAL A 648 -6.470 -8.762 1.988 1.00 0.21 H new ATOM 0 HB VAL A 648 -6.560 -10.758 0.686 1.00 0.30 H new ATOM 0 HG11 VAL A 648 -4.771 -10.457 -0.960 1.00 1.28 H new ATOM 0 HG12 VAL A 648 -5.458 -8.904 -0.427 1.00 1.28 H new ATOM 0 HG13 VAL A 648 -3.882 -9.443 0.201 1.00 1.28 H new ATOM 0 HG21 VAL A 648 -4.742 -12.389 0.549 1.00 0.89 H new ATOM 0 HG22 VAL A 648 -3.842 -11.485 1.789 1.00 0.89 H new ATOM 0 HG23 VAL A 648 -5.396 -12.250 2.198 1.00 0.89 H new ATOM 585 N PHE A 649 -5.274 -10.697 4.322 1.00 0.20 N ATOM 586 CA PHE A 649 -5.685 -11.416 5.527 1.00 0.23 C ATOM 587 C PHE A 649 -6.754 -10.594 6.258 1.00 0.22 C ATOM 588 O PHE A 649 -7.380 -11.054 7.213 1.00 0.30 O ATOM 589 CB PHE A 649 -4.485 -11.679 6.445 1.00 0.29 C ATOM 590 CG PHE A 649 -4.163 -10.541 7.371 1.00 1.30 C ATOM 591 CD1 PHE A 649 -3.660 -9.349 6.873 1.00 2.32 C ATOM 592 CD2 PHE A 649 -4.363 -10.662 8.734 1.00 1.62 C ATOM 593 CE1 PHE A 649 -3.365 -8.298 7.719 1.00 3.53 C ATOM 594 CE2 PHE A 649 -4.069 -9.614 9.587 1.00 2.80 C ATOM 595 CZ PHE A 649 -3.565 -8.439 9.087 1.00 3.74 C ATOM 0 H PHE A 649 -4.271 -10.532 4.235 1.00 0.20 H new ATOM 0 HA PHE A 649 -6.099 -12.383 5.243 1.00 0.23 H new ATOM 0 HB2 PHE A 649 -4.683 -12.572 7.038 1.00 0.29 H new ATOM 0 HB3 PHE A 649 -3.610 -11.892 5.830 1.00 0.29 H new ATOM 0 HD1 PHE A 649 -3.497 -9.241 5.811 1.00 2.32 H new ATOM 0 HD2 PHE A 649 -4.753 -11.585 9.137 1.00 1.62 H new ATOM 0 HE1 PHE A 649 -2.981 -7.371 7.319 1.00 3.53 H new ATOM 0 HE2 PHE A 649 -4.236 -9.720 10.649 1.00 2.80 H new ATOM 0 HZ PHE A 649 -3.324 -7.626 9.756 1.00 3.74 H new ATOM 605 N ASP A 650 -6.934 -9.365 5.773 1.00 0.24 N ATOM 606 CA ASP A 650 -7.908 -8.422 6.301 1.00 0.32 C ATOM 607 C ASP A 650 -8.997 -8.168 5.257 1.00 0.31 C ATOM 608 O ASP A 650 -8.732 -8.231 4.056 1.00 0.25 O ATOM 609 CB ASP A 650 -7.213 -7.099 6.625 1.00 0.37 C ATOM 610 CG ASP A 650 -7.509 -6.613 8.031 1.00 0.55 C ATOM 611 OD1 ASP A 650 -6.863 -7.106 8.978 1.00 0.65 O ATOM 612 OD2 ASP A 650 -8.388 -5.738 8.183 1.00 0.68 O ATOM 0 H ASP A 650 -6.396 -8.995 4.989 1.00 0.24 H new ATOM 0 HA ASP A 650 -8.355 -8.837 7.204 1.00 0.32 H new ATOM 0 HB2 ASP A 650 -6.136 -7.220 6.506 1.00 0.37 H new ATOM 0 HB3 ASP A 650 -7.530 -6.341 5.908 1.00 0.37 H new ATOM 617 N PRO A 651 -10.237 -7.877 5.688 1.00 0.40 N ATOM 618 CA PRO A 651 -11.339 -7.608 4.765 1.00 0.44 C ATOM 619 C PRO A 651 -11.316 -6.180 4.245 1.00 0.45 C ATOM 620 O PRO A 651 -12.105 -5.818 3.372 1.00 0.51 O ATOM 621 CB PRO A 651 -12.572 -7.849 5.630 1.00 0.55 C ATOM 622 CG PRO A 651 -12.139 -7.473 7.007 1.00 0.67 C ATOM 623 CD PRO A 651 -10.669 -7.796 7.099 1.00 0.50 C ATOM 0 HA PRO A 651 -11.298 -8.231 3.872 1.00 0.44 H new ATOM 0 HB2 PRO A 651 -13.414 -7.242 5.299 1.00 0.55 H new ATOM 0 HB3 PRO A 651 -12.892 -8.890 5.584 1.00 0.55 H new ATOM 0 HG2 PRO A 651 -12.315 -6.414 7.193 1.00 0.67 H new ATOM 0 HG3 PRO A 651 -12.705 -8.027 7.756 1.00 0.67 H new ATOM 0 HD2 PRO A 651 -10.123 -7.024 7.641 1.00 0.50 H new ATOM 0 HD3 PRO A 651 -10.498 -8.736 7.624 1.00 0.50 H new ATOM 631 N ARG A 652 -10.412 -5.366 4.783 1.00 0.47 N ATOM 632 CA ARG A 652 -10.297 -3.987 4.340 1.00 0.52 C ATOM 633 C ARG A 652 -9.472 -3.917 3.060 1.00 0.38 C ATOM 634 O ARG A 652 -9.236 -2.837 2.519 1.00 0.34 O ATOM 635 CB ARG A 652 -9.695 -3.095 5.431 1.00 0.70 C ATOM 636 CG ARG A 652 -8.235 -3.370 5.738 1.00 0.61 C ATOM 637 CD ARG A 652 -7.569 -2.147 6.351 1.00 0.62 C ATOM 638 NE ARG A 652 -6.391 -2.498 7.137 1.00 1.22 N ATOM 639 CZ ARG A 652 -5.835 -1.688 8.033 1.00 1.42 C ATOM 640 NH1 ARG A 652 -6.361 -0.492 8.267 1.00 1.26 N ATOM 641 NH2 ARG A 652 -4.756 -2.072 8.701 1.00 2.28 N ATOM 0 H ARG A 652 -9.757 -5.636 5.517 1.00 0.47 H new ATOM 0 HA ARG A 652 -11.299 -3.611 4.132 1.00 0.52 H new ATOM 0 HB2 ARG A 652 -9.799 -2.053 5.128 1.00 0.70 H new ATOM 0 HB3 ARG A 652 -10.275 -3.221 6.345 1.00 0.70 H new ATOM 0 HG2 ARG A 652 -8.156 -4.214 6.423 1.00 0.61 H new ATOM 0 HG3 ARG A 652 -7.714 -3.653 4.823 1.00 0.61 H new ATOM 0 HD2 ARG A 652 -7.282 -1.456 5.558 1.00 0.62 H new ATOM 0 HD3 ARG A 652 -8.285 -1.625 6.986 1.00 0.62 H new ATOM 0 HE ARG A 652 -5.971 -3.416 6.991 1.00 1.22 H new ATOM 0 HH11 ARG A 652 -7.193 -0.193 7.759 1.00 1.26 H new ATOM 0 HH12 ARG A 652 -5.933 0.128 8.955 1.00 1.26 H new ATOM 0 HH21 ARG A 652 -4.350 -2.991 8.528 1.00 2.28 H new ATOM 0 HH22 ARG A 652 -4.332 -1.448 9.388 1.00 2.28 H new ATOM 655 N TYR A 653 -9.031 -5.082 2.583 1.00 0.34 N ATOM 656 CA TYR A 653 -8.266 -5.159 1.352 1.00 0.24 C ATOM 657 C TYR A 653 -9.224 -5.068 0.171 1.00 0.19 C ATOM 658 O TYR A 653 -8.846 -4.688 -0.938 1.00 0.20 O ATOM 659 CB TYR A 653 -7.471 -6.469 1.285 1.00 0.22 C ATOM 660 CG TYR A 653 -7.022 -6.839 -0.116 1.00 0.23 C ATOM 661 CD1 TYR A 653 -5.947 -6.200 -0.725 1.00 0.27 C ATOM 662 CD2 TYR A 653 -7.690 -7.819 -0.833 1.00 0.28 C ATOM 663 CE1 TYR A 653 -5.555 -6.534 -2.006 1.00 0.34 C ATOM 664 CE2 TYR A 653 -7.306 -8.155 -2.114 1.00 0.35 C ATOM 665 CZ TYR A 653 -6.239 -7.510 -2.698 1.00 0.37 C ATOM 666 OH TYR A 653 -5.854 -7.842 -3.976 1.00 0.48 O ATOM 0 H TYR A 653 -9.194 -5.982 3.035 1.00 0.34 H new ATOM 0 HA TYR A 653 -7.556 -4.333 1.319 1.00 0.24 H new ATOM 0 HB2 TYR A 653 -6.595 -6.385 1.928 1.00 0.22 H new ATOM 0 HB3 TYR A 653 -8.084 -7.276 1.686 1.00 0.22 H new ATOM 0 HD1 TYR A 653 -5.411 -5.431 -0.188 1.00 0.27 H new ATOM 0 HD2 TYR A 653 -8.527 -8.329 -0.380 1.00 0.28 H new ATOM 0 HE1 TYR A 653 -4.715 -6.032 -2.464 1.00 0.34 H new ATOM 0 HE2 TYR A 653 -7.840 -8.921 -2.657 1.00 0.35 H new ATOM 0 HH TYR A 653 -6.439 -8.548 -4.321 1.00 0.48 H new ATOM 676 N LEU A 654 -10.480 -5.419 0.439 1.00 0.23 N ATOM 677 CA LEU A 654 -11.523 -5.403 -0.575 1.00 0.26 C ATOM 678 C LEU A 654 -12.252 -4.062 -0.588 1.00 0.28 C ATOM 679 O LEU A 654 -13.418 -3.982 -0.974 1.00 0.38 O ATOM 680 CB LEU A 654 -12.517 -6.535 -0.311 1.00 0.34 C ATOM 681 CG LEU A 654 -11.881 -7.861 0.114 1.00 0.39 C ATOM 682 CD1 LEU A 654 -12.949 -8.878 0.480 1.00 0.46 C ATOM 683 CD2 LEU A 654 -10.985 -8.400 -0.990 1.00 0.40 C ATOM 0 H LEU A 654 -10.798 -5.720 1.360 1.00 0.23 H new ATOM 0 HA LEU A 654 -11.058 -5.547 -1.550 1.00 0.26 H new ATOM 0 HB2 LEU A 654 -13.212 -6.216 0.466 1.00 0.34 H new ATOM 0 HB3 LEU A 654 -13.104 -6.703 -1.214 1.00 0.34 H new ATOM 0 HG LEU A 654 -11.269 -7.679 0.997 1.00 0.39 H new ATOM 0 HD11 LEU A 654 -12.474 -9.813 0.779 1.00 0.46 H new ATOM 0 HD12 LEU A 654 -13.548 -8.495 1.306 1.00 0.46 H new ATOM 0 HD13 LEU A 654 -13.592 -9.057 -0.382 1.00 0.46 H new ATOM 0 HD21 LEU A 654 -10.541 -9.343 -0.671 1.00 0.40 H new ATOM 0 HD22 LEU A 654 -11.576 -8.564 -1.891 1.00 0.40 H new ATOM 0 HD23 LEU A 654 -10.194 -7.680 -1.201 1.00 0.40 H new ATOM 695 N LEU A 655 -11.556 -3.012 -0.164 1.00 0.24 N ATOM 696 CA LEU A 655 -12.140 -1.676 -0.119 1.00 0.27 C ATOM 697 C LEU A 655 -12.251 -1.061 -1.513 1.00 0.23 C ATOM 698 O LEU A 655 -13.330 -1.044 -2.105 1.00 0.27 O ATOM 699 CB LEU A 655 -11.315 -0.766 0.795 1.00 0.30 C ATOM 700 CG LEU A 655 -11.590 -0.919 2.295 1.00 0.39 C ATOM 701 CD1 LEU A 655 -10.650 -0.037 3.102 1.00 0.43 C ATOM 702 CD2 LEU A 655 -13.039 -0.577 2.612 1.00 0.43 C ATOM 0 H LEU A 655 -10.588 -3.060 0.153 1.00 0.24 H new ATOM 0 HA LEU A 655 -13.148 -1.770 0.284 1.00 0.27 H new ATOM 0 HB2 LEU A 655 -10.258 -0.960 0.615 1.00 0.30 H new ATOM 0 HB3 LEU A 655 -11.501 0.270 0.512 1.00 0.30 H new ATOM 0 HG LEU A 655 -11.413 -1.959 2.571 1.00 0.39 H new ATOM 0 HD11 LEU A 655 -10.860 -0.159 4.165 1.00 0.43 H new ATOM 0 HD12 LEU A 655 -9.618 -0.325 2.900 1.00 0.43 H new ATOM 0 HD13 LEU A 655 -10.797 1.006 2.820 1.00 0.43 H new ATOM 0 HD21 LEU A 655 -13.214 -0.692 3.682 1.00 0.43 H new ATOM 0 HD22 LEU A 655 -13.242 0.453 2.319 1.00 0.43 H new ATOM 0 HD23 LEU A 655 -13.700 -1.247 2.062 1.00 0.43 H new ATOM 714 N LEU A 656 -11.135 -0.555 -2.033 1.00 0.17 N ATOM 715 CA LEU A 656 -11.126 0.071 -3.353 1.00 0.16 C ATOM 716 C LEU A 656 -11.397 -0.943 -4.457 1.00 0.18 C ATOM 717 O LEU A 656 -11.469 -2.148 -4.214 1.00 0.31 O ATOM 718 CB LEU A 656 -9.785 0.759 -3.630 1.00 0.16 C ATOM 719 CG LEU A 656 -9.562 2.109 -2.936 1.00 0.19 C ATOM 720 CD1 LEU A 656 -10.739 3.035 -3.184 1.00 0.22 C ATOM 721 CD2 LEU A 656 -9.331 1.927 -1.443 1.00 0.19 C ATOM 0 H LEU A 656 -10.230 -0.566 -1.563 1.00 0.17 H new ATOM 0 HA LEU A 656 -11.923 0.815 -3.351 1.00 0.16 H new ATOM 0 HB2 LEU A 656 -8.984 0.083 -3.330 1.00 0.16 H new ATOM 0 HB3 LEU A 656 -9.691 0.907 -4.706 1.00 0.16 H new ATOM 0 HG LEU A 656 -8.667 2.562 -3.361 1.00 0.19 H new ATOM 0 HD11 LEU A 656 -10.564 3.988 -2.684 1.00 0.22 H new ATOM 0 HD12 LEU A 656 -10.851 3.202 -4.255 1.00 0.22 H new ATOM 0 HD13 LEU A 656 -11.648 2.581 -2.791 1.00 0.22 H new ATOM 0 HD21 LEU A 656 -9.176 2.900 -0.978 1.00 0.19 H new ATOM 0 HD22 LEU A 656 -10.201 1.446 -0.996 1.00 0.19 H new ATOM 0 HD23 LEU A 656 -8.450 1.305 -1.284 1.00 0.19 H new ATOM 733 N ASN A 657 -11.543 -0.430 -5.674 1.00 0.19 N ATOM 734 CA ASN A 657 -11.787 -1.263 -6.841 1.00 0.20 C ATOM 735 C ASN A 657 -10.456 -1.630 -7.494 1.00 0.19 C ATOM 736 O ASN A 657 -9.448 -0.975 -7.240 1.00 0.18 O ATOM 737 CB ASN A 657 -12.675 -0.515 -7.839 1.00 0.25 C ATOM 738 CG ASN A 657 -13.896 0.095 -7.181 1.00 0.67 C ATOM 739 OD1 ASN A 657 -14.941 -0.545 -7.070 1.00 1.76 O ATOM 740 ND2 ASN A 657 -13.769 1.343 -6.742 1.00 0.48 N ATOM 0 H ASN A 657 -11.496 0.569 -5.876 1.00 0.19 H new ATOM 0 HA ASN A 657 -12.297 -2.176 -6.533 1.00 0.20 H new ATOM 0 HB2 ASN A 657 -12.094 0.272 -8.320 1.00 0.25 H new ATOM 0 HB3 ASN A 657 -12.993 -1.201 -8.624 1.00 0.25 H new ATOM 0 HD21 ASN A 657 -14.557 1.808 -6.292 1.00 0.48 H new ATOM 0 HD22 ASN A 657 -12.883 1.836 -6.855 1.00 0.48 H new ATOM 747 N PRO A 658 -10.429 -2.662 -8.360 1.00 0.23 N ATOM 748 CA PRO A 658 -9.198 -3.105 -9.037 1.00 0.27 C ATOM 749 C PRO A 658 -8.452 -1.960 -9.721 1.00 0.26 C ATOM 750 O PRO A 658 -7.341 -2.143 -10.220 1.00 0.30 O ATOM 751 CB PRO A 658 -9.702 -4.115 -10.080 1.00 0.31 C ATOM 752 CG PRO A 658 -11.173 -3.887 -10.156 1.00 0.48 C ATOM 753 CD PRO A 658 -11.580 -3.474 -8.777 1.00 0.27 C ATOM 0 HA PRO A 658 -8.481 -3.522 -8.330 1.00 0.27 H new ATOM 0 HB2 PRO A 658 -9.227 -3.954 -11.048 1.00 0.31 H new ATOM 0 HB3 PRO A 658 -9.476 -5.138 -9.780 1.00 0.31 H new ATOM 0 HG2 PRO A 658 -11.414 -3.114 -10.885 1.00 0.48 H new ATOM 0 HG3 PRO A 658 -11.696 -4.792 -10.466 1.00 0.48 H new ATOM 0 HD2 PRO A 658 -12.507 -2.901 -8.778 1.00 0.27 H new ATOM 0 HD3 PRO A 658 -11.736 -4.331 -8.122 1.00 0.27 H new ATOM 761 N LYS A 659 -9.070 -0.782 -9.743 1.00 0.24 N ATOM 762 CA LYS A 659 -8.465 0.394 -10.357 1.00 0.26 C ATOM 763 C LYS A 659 -7.870 1.293 -9.282 1.00 0.24 C ATOM 764 O LYS A 659 -6.675 1.610 -9.299 1.00 0.25 O ATOM 765 CB LYS A 659 -9.509 1.168 -11.166 1.00 0.29 C ATOM 766 CG LYS A 659 -8.918 2.278 -12.023 1.00 1.19 C ATOM 767 CD LYS A 659 -8.049 1.722 -13.141 1.00 1.90 C ATOM 768 CE LYS A 659 -8.871 0.944 -14.159 1.00 2.45 C ATOM 769 NZ LYS A 659 -8.016 0.333 -15.212 1.00 2.98 N ATOM 0 H LYS A 659 -9.993 -0.617 -9.341 1.00 0.24 H new ATOM 0 HA LYS A 659 -7.672 0.069 -11.030 1.00 0.26 H new ATOM 0 HB2 LYS A 659 -10.047 0.472 -11.809 1.00 0.29 H new ATOM 0 HB3 LYS A 659 -10.240 1.599 -10.482 1.00 0.29 H new ATOM 0 HG2 LYS A 659 -9.723 2.876 -12.451 1.00 1.19 H new ATOM 0 HG3 LYS A 659 -8.324 2.944 -11.397 1.00 1.19 H new ATOM 0 HD2 LYS A 659 -7.531 2.541 -13.641 1.00 1.90 H new ATOM 0 HD3 LYS A 659 -7.284 1.072 -12.718 1.00 1.90 H new ATOM 0 HE2 LYS A 659 -9.434 0.162 -13.650 1.00 2.45 H new ATOM 0 HE3 LYS A 659 -9.599 1.610 -14.623 1.00 2.45 H new ATOM 0 HZ1 LYS A 659 -8.613 -0.188 -15.885 1.00 2.98 H new ATOM 0 HZ2 LYS A 659 -7.498 1.081 -15.716 1.00 2.98 H new ATOM 0 HZ3 LYS A 659 -7.338 -0.322 -14.772 1.00 2.98 H new ATOM 783 N GLU A 660 -8.717 1.697 -8.342 1.00 0.23 N ATOM 784 CA GLU A 660 -8.290 2.550 -7.247 1.00 0.21 C ATOM 785 C GLU A 660 -7.213 1.855 -6.425 1.00 0.21 C ATOM 786 O GLU A 660 -6.457 2.500 -5.706 1.00 0.21 O ATOM 787 CB GLU A 660 -9.481 2.915 -6.364 1.00 0.23 C ATOM 788 CG GLU A 660 -10.559 3.699 -7.092 1.00 0.26 C ATOM 789 CD GLU A 660 -10.056 5.022 -7.633 1.00 1.11 C ATOM 790 OE1 GLU A 660 -10.122 6.029 -6.897 1.00 1.61 O ATOM 791 OE2 GLU A 660 -9.593 5.052 -8.793 1.00 1.47 O ATOM 0 H GLU A 660 -9.705 1.445 -8.319 1.00 0.23 H new ATOM 0 HA GLU A 660 -7.872 3.467 -7.662 1.00 0.21 H new ATOM 0 HB2 GLU A 660 -9.917 2.001 -5.961 1.00 0.23 H new ATOM 0 HB3 GLU A 660 -9.128 3.501 -5.515 1.00 0.23 H new ATOM 0 HG2 GLU A 660 -10.946 3.098 -7.915 1.00 0.26 H new ATOM 0 HG3 GLU A 660 -11.391 3.882 -6.412 1.00 0.26 H new ATOM 798 N ARG A 661 -7.153 0.532 -6.528 1.00 0.23 N ATOM 799 CA ARG A 661 -6.145 -0.237 -5.808 1.00 0.25 C ATOM 800 C ARG A 661 -4.821 -0.179 -6.558 1.00 0.23 C ATOM 801 O ARG A 661 -3.746 -0.227 -5.958 1.00 0.28 O ATOM 802 CB ARG A 661 -6.593 -1.689 -5.640 1.00 0.31 C ATOM 803 CG ARG A 661 -7.905 -1.834 -4.890 1.00 0.89 C ATOM 804 CD ARG A 661 -7.955 -3.126 -4.099 1.00 0.68 C ATOM 805 NE ARG A 661 -7.508 -4.271 -4.888 1.00 1.40 N ATOM 806 CZ ARG A 661 -8.137 -5.442 -4.911 1.00 1.87 C ATOM 807 NH1 ARG A 661 -9.239 -5.624 -4.195 1.00 2.10 N ATOM 808 NH2 ARG A 661 -7.665 -6.433 -5.656 1.00 2.77 N ATOM 0 H ARG A 661 -7.786 -0.027 -7.099 1.00 0.23 H new ATOM 0 HA ARG A 661 -6.015 0.198 -4.817 1.00 0.25 H new ATOM 0 HB2 ARG A 661 -6.694 -2.146 -6.624 1.00 0.31 H new ATOM 0 HB3 ARG A 661 -5.817 -2.241 -5.110 1.00 0.31 H new ATOM 0 HG2 ARG A 661 -8.034 -0.988 -4.215 1.00 0.89 H new ATOM 0 HG3 ARG A 661 -8.734 -1.807 -5.597 1.00 0.89 H new ATOM 0 HD2 ARG A 661 -7.329 -3.032 -3.211 1.00 0.68 H new ATOM 0 HD3 ARG A 661 -8.974 -3.300 -3.754 1.00 0.68 H new ATOM 0 HE ARG A 661 -6.666 -4.166 -5.453 1.00 1.40 H new ATOM 0 HH11 ARG A 661 -9.607 -4.864 -3.624 1.00 2.10 H new ATOM 0 HH12 ARG A 661 -9.718 -6.524 -4.216 1.00 2.10 H new ATOM 0 HH21 ARG A 661 -6.820 -6.296 -6.211 1.00 2.77 H new ATOM 0 HH22 ARG A 661 -8.147 -7.332 -5.674 1.00 2.77 H new ATOM 822 N LYS A 662 -4.920 -0.070 -7.878 1.00 0.21 N ATOM 823 CA LYS A 662 -3.749 0.011 -8.742 1.00 0.25 C ATOM 824 C LYS A 662 -2.983 1.310 -8.504 1.00 0.24 C ATOM 825 O LYS A 662 -1.755 1.344 -8.605 1.00 0.31 O ATOM 826 CB LYS A 662 -4.171 -0.094 -10.203 1.00 0.28 C ATOM 827 CG LYS A 662 -3.008 -0.032 -11.176 1.00 0.74 C ATOM 828 CD LYS A 662 -3.084 1.218 -12.024 1.00 1.40 C ATOM 829 CE LYS A 662 -2.066 2.259 -11.591 1.00 1.78 C ATOM 830 NZ LYS A 662 -0.670 1.758 -11.723 1.00 2.56 N ATOM 0 H LYS A 662 -5.809 -0.035 -8.377 1.00 0.21 H new ATOM 0 HA LYS A 662 -3.087 -0.821 -8.502 1.00 0.25 H new ATOM 0 HB2 LYS A 662 -4.708 -1.031 -10.351 1.00 0.28 H new ATOM 0 HB3 LYS A 662 -4.868 0.713 -10.430 1.00 0.28 H new ATOM 0 HG2 LYS A 662 -2.067 -0.047 -10.626 1.00 0.74 H new ATOM 0 HG3 LYS A 662 -3.017 -0.913 -11.817 1.00 0.74 H new ATOM 0 HD2 LYS A 662 -2.916 0.958 -13.069 1.00 1.40 H new ATOM 0 HD3 LYS A 662 -4.086 1.641 -11.958 1.00 1.40 H new ATOM 0 HE2 LYS A 662 -2.188 3.159 -12.194 1.00 1.78 H new ATOM 0 HE3 LYS A 662 -2.254 2.542 -10.555 1.00 1.78 H new ATOM 0 HZ1 LYS A 662 -0.015 2.564 -11.769 1.00 2.56 H new ATOM 0 HZ2 LYS A 662 -0.434 1.166 -10.901 1.00 2.56 H new ATOM 0 HZ3 LYS A 662 -0.585 1.193 -12.592 1.00 2.56 H new ATOM 844 N GLN A 663 -3.711 2.378 -8.186 1.00 0.21 N ATOM 845 CA GLN A 663 -3.093 3.674 -7.931 1.00 0.23 C ATOM 846 C GLN A 663 -2.515 3.730 -6.524 1.00 0.16 C ATOM 847 O GLN A 663 -1.386 4.166 -6.338 1.00 0.21 O ATOM 848 CB GLN A 663 -4.108 4.802 -8.131 1.00 0.33 C ATOM 849 CG GLN A 663 -5.445 4.527 -7.469 1.00 0.62 C ATOM 850 CD GLN A 663 -6.400 5.701 -7.542 1.00 0.57 C ATOM 851 OE1 GLN A 663 -7.305 5.781 -6.573 1.00 1.12 O flip ATOM 852 NE2 GLN A 663 -6.333 6.519 -8.461 1.00 0.48 N flip ATOM 0 H GLN A 663 -4.727 2.370 -8.099 1.00 0.21 H new ATOM 0 HA GLN A 663 -2.279 3.806 -8.643 1.00 0.23 H new ATOM 0 HB2 GLN A 663 -3.696 5.728 -7.731 1.00 0.33 H new ATOM 0 HB3 GLN A 663 -4.264 4.957 -9.199 1.00 0.33 H new ATOM 0 HG2 GLN A 663 -5.907 3.661 -7.944 1.00 0.62 H new ATOM 0 HG3 GLN A 663 -5.279 4.267 -6.424 1.00 0.62 H new ATOM 0 HE21 GLN A 663 -5.620 6.417 -9.184 1.00 0.48 H new ATOM 0 HE22 GLN A 663 -6.990 7.298 -8.499 1.00 0.48 H new ATOM 861 N VAL A 664 -3.290 3.292 -5.532 1.00 0.15 N ATOM 862 CA VAL A 664 -2.818 3.292 -4.150 1.00 0.13 C ATOM 863 C VAL A 664 -1.557 2.440 -4.022 1.00 0.11 C ATOM 864 O VAL A 664 -0.734 2.655 -3.132 1.00 0.16 O ATOM 865 CB VAL A 664 -3.899 2.772 -3.178 1.00 0.19 C ATOM 866 CG1 VAL A 664 -3.431 2.875 -1.734 1.00 0.35 C ATOM 867 CG2 VAL A 664 -5.193 3.545 -3.361 1.00 0.16 C ATOM 0 H VAL A 664 -4.238 2.936 -5.658 1.00 0.15 H new ATOM 0 HA VAL A 664 -2.590 4.324 -3.881 1.00 0.13 H new ATOM 0 HB VAL A 664 -4.078 1.721 -3.407 1.00 0.19 H new ATOM 0 HG11 VAL A 664 -4.212 2.502 -1.071 1.00 0.35 H new ATOM 0 HG12 VAL A 664 -2.527 2.280 -1.601 1.00 0.35 H new ATOM 0 HG13 VAL A 664 -3.218 3.917 -1.494 1.00 0.35 H new ATOM 0 HG21 VAL A 664 -5.944 3.166 -2.668 1.00 0.16 H new ATOM 0 HG22 VAL A 664 -5.017 4.602 -3.162 1.00 0.16 H new ATOM 0 HG23 VAL A 664 -5.548 3.423 -4.384 1.00 0.16 H new ATOM 877 N PHE A 665 -1.411 1.477 -4.929 1.00 0.17 N ATOM 878 CA PHE A 665 -0.250 0.591 -4.935 1.00 0.19 C ATOM 879 C PHE A 665 0.961 1.283 -5.549 1.00 0.17 C ATOM 880 O PHE A 665 2.016 1.375 -4.926 1.00 0.20 O ATOM 881 CB PHE A 665 -0.568 -0.690 -5.714 1.00 0.26 C ATOM 882 CG PHE A 665 0.637 -1.540 -6.016 1.00 0.34 C ATOM 883 CD1 PHE A 665 1.421 -2.039 -4.988 1.00 0.44 C ATOM 884 CD2 PHE A 665 0.988 -1.836 -7.324 1.00 0.48 C ATOM 885 CE1 PHE A 665 2.532 -2.815 -5.259 1.00 0.61 C ATOM 886 CE2 PHE A 665 2.098 -2.612 -7.600 1.00 0.65 C ATOM 887 CZ PHE A 665 2.857 -3.114 -6.585 1.00 0.71 C ATOM 0 H PHE A 665 -2.085 1.290 -5.672 1.00 0.17 H new ATOM 0 HA PHE A 665 -0.013 0.335 -3.902 1.00 0.19 H new ATOM 0 HB2 PHE A 665 -1.283 -1.282 -5.143 1.00 0.26 H new ATOM 0 HB3 PHE A 665 -1.054 -0.421 -6.652 1.00 0.26 H new ATOM 0 HD1 PHE A 665 1.161 -1.819 -3.963 1.00 0.44 H new ATOM 0 HD2 PHE A 665 0.387 -1.456 -8.137 1.00 0.48 H new ATOM 0 HE1 PHE A 665 3.145 -3.188 -4.452 1.00 0.61 H new ATOM 0 HE2 PHE A 665 2.365 -2.822 -8.625 1.00 0.65 H new ATOM 0 HZ PHE A 665 3.708 -3.742 -6.805 1.00 0.71 H new ATOM 897 N ASP A 666 0.799 1.774 -6.773 1.00 0.19 N ATOM 898 CA ASP A 666 1.879 2.453 -7.480 1.00 0.19 C ATOM 899 C ASP A 666 2.292 3.731 -6.759 1.00 0.18 C ATOM 900 O ASP A 666 3.445 4.157 -6.827 1.00 0.29 O ATOM 901 CB ASP A 666 1.442 2.770 -8.910 1.00 0.22 C ATOM 902 CG ASP A 666 1.643 1.593 -9.844 1.00 0.91 C ATOM 903 OD1 ASP A 666 0.887 0.605 -9.726 1.00 0.98 O ATOM 904 OD2 ASP A 666 2.554 1.660 -10.696 1.00 1.85 O ATOM 0 H ASP A 666 -0.074 1.714 -7.298 1.00 0.19 H new ATOM 0 HA ASP A 666 2.743 1.789 -7.505 1.00 0.19 H new ATOM 0 HB2 ASP A 666 0.391 3.058 -8.912 1.00 0.22 H new ATOM 0 HB3 ASP A 666 2.007 3.626 -9.280 1.00 0.22 H new ATOM 909 N GLN A 667 1.340 4.324 -6.054 1.00 0.16 N ATOM 910 CA GLN A 667 1.571 5.556 -5.319 1.00 0.14 C ATOM 911 C GLN A 667 2.285 5.284 -4.007 1.00 0.13 C ATOM 912 O GLN A 667 3.124 6.072 -3.574 1.00 0.15 O ATOM 913 CB GLN A 667 0.241 6.260 -5.056 1.00 0.15 C ATOM 914 CG GLN A 667 -0.156 7.228 -6.151 1.00 0.20 C ATOM 915 CD GLN A 667 0.671 8.498 -6.138 1.00 0.29 C ATOM 916 OE1 GLN A 667 0.319 9.475 -5.478 1.00 1.05 O ATOM 917 NE2 GLN A 667 1.778 8.492 -6.874 1.00 1.16 N ATOM 0 H GLN A 667 0.388 3.965 -5.976 1.00 0.16 H new ATOM 0 HA GLN A 667 2.208 6.201 -5.924 1.00 0.14 H new ATOM 0 HB2 GLN A 667 -0.542 5.510 -4.943 1.00 0.15 H new ATOM 0 HB3 GLN A 667 0.305 6.799 -4.111 1.00 0.15 H new ATOM 0 HG2 GLN A 667 -0.048 6.739 -7.119 1.00 0.20 H new ATOM 0 HG3 GLN A 667 -1.210 7.484 -6.039 1.00 0.20 H new ATOM 0 HE21 GLN A 667 2.032 7.660 -7.406 1.00 1.16 H new ATOM 0 HE22 GLN A 667 2.373 9.320 -6.907 1.00 1.16 H new ATOM 926 N TYR A 668 1.955 4.159 -3.379 1.00 0.13 N ATOM 927 CA TYR A 668 2.565 3.790 -2.119 1.00 0.14 C ATOM 928 C TYR A 668 3.998 3.344 -2.345 1.00 0.14 C ATOM 929 O TYR A 668 4.919 3.828 -1.695 1.00 0.17 O ATOM 930 CB TYR A 668 1.767 2.667 -1.460 1.00 0.17 C ATOM 931 CG TYR A 668 2.456 2.065 -0.263 1.00 0.20 C ATOM 932 CD1 TYR A 668 2.458 2.713 0.962 1.00 0.35 C ATOM 933 CD2 TYR A 668 3.116 0.850 -0.366 1.00 0.27 C ATOM 934 CE1 TYR A 668 3.095 2.166 2.055 1.00 0.39 C ATOM 935 CE2 TYR A 668 3.757 0.295 0.720 1.00 0.30 C ATOM 936 CZ TYR A 668 3.745 0.956 1.930 1.00 0.30 C ATOM 937 OH TYR A 668 4.385 0.406 3.015 1.00 0.36 O ATOM 0 H TYR A 668 1.267 3.491 -3.728 1.00 0.13 H new ATOM 0 HA TYR A 668 2.565 4.658 -1.460 1.00 0.14 H new ATOM 0 HB2 TYR A 668 0.795 3.054 -1.154 1.00 0.17 H new ATOM 0 HB3 TYR A 668 1.581 1.884 -2.195 1.00 0.17 H new ATOM 0 HD1 TYR A 668 1.952 3.662 1.062 1.00 0.35 H new ATOM 0 HD2 TYR A 668 3.128 0.330 -1.313 1.00 0.27 H new ATOM 0 HE1 TYR A 668 3.085 2.682 3.004 1.00 0.39 H new ATOM 0 HE2 TYR A 668 4.266 -0.653 0.624 1.00 0.30 H new ATOM 0 HH TYR A 668 4.791 -0.448 2.757 1.00 0.36 H new ATOM 947 N VAL A 669 4.172 2.420 -3.278 1.00 0.14 N ATOM 948 CA VAL A 669 5.488 1.900 -3.601 1.00 0.16 C ATOM 949 C VAL A 669 6.419 3.005 -4.066 1.00 0.16 C ATOM 950 O VAL A 669 7.610 2.988 -3.771 1.00 0.21 O ATOM 951 CB VAL A 669 5.410 0.820 -4.692 1.00 0.18 C ATOM 952 CG1 VAL A 669 4.500 -0.312 -4.254 1.00 0.22 C ATOM 953 CG2 VAL A 669 4.941 1.417 -6.012 1.00 0.18 C ATOM 0 H VAL A 669 3.413 2.015 -3.826 1.00 0.14 H new ATOM 0 HA VAL A 669 5.884 1.458 -2.687 1.00 0.16 H new ATOM 0 HB VAL A 669 6.410 0.414 -4.846 1.00 0.18 H new ATOM 0 HG11 VAL A 669 4.456 -1.068 -5.038 1.00 0.22 H new ATOM 0 HG12 VAL A 669 4.890 -0.760 -3.340 1.00 0.22 H new ATOM 0 HG13 VAL A 669 3.499 0.077 -4.069 1.00 0.22 H new ATOM 0 HG21 VAL A 669 4.894 0.634 -6.769 1.00 0.18 H new ATOM 0 HG22 VAL A 669 3.952 1.856 -5.882 1.00 0.18 H new ATOM 0 HG23 VAL A 669 5.641 2.189 -6.332 1.00 0.18 H new ATOM 963 N LYS A 670 5.871 3.968 -4.794 1.00 0.15 N ATOM 964 CA LYS A 670 6.666 5.070 -5.303 1.00 0.17 C ATOM 965 C LYS A 670 7.254 5.903 -4.166 1.00 0.18 C ATOM 966 O LYS A 670 8.471 5.944 -3.980 1.00 0.23 O ATOM 967 CB LYS A 670 5.818 5.954 -6.217 1.00 0.20 C ATOM 968 CG LYS A 670 6.627 6.981 -6.985 1.00 0.73 C ATOM 969 CD LYS A 670 5.893 8.310 -7.079 1.00 1.01 C ATOM 970 CE LYS A 670 5.851 9.021 -5.736 1.00 1.79 C ATOM 971 NZ LYS A 670 5.102 10.305 -5.810 1.00 2.41 N ATOM 0 H LYS A 670 4.883 4.006 -5.043 1.00 0.15 H new ATOM 0 HA LYS A 670 7.493 4.650 -5.876 1.00 0.17 H new ATOM 0 HB2 LYS A 670 5.282 5.322 -6.925 1.00 0.20 H new ATOM 0 HB3 LYS A 670 5.067 6.469 -5.617 1.00 0.20 H new ATOM 0 HG2 LYS A 670 7.589 7.129 -6.494 1.00 0.73 H new ATOM 0 HG3 LYS A 670 6.835 6.607 -7.987 1.00 0.73 H new ATOM 0 HD2 LYS A 670 6.385 8.947 -7.814 1.00 1.01 H new ATOM 0 HD3 LYS A 670 4.876 8.141 -7.434 1.00 1.01 H new ATOM 0 HE2 LYS A 670 5.385 8.371 -4.996 1.00 1.79 H new ATOM 0 HE3 LYS A 670 6.868 9.213 -5.395 1.00 1.79 H new ATOM 0 HZ1 LYS A 670 5.097 10.758 -4.874 1.00 2.41 H new ATOM 0 HZ2 LYS A 670 5.561 10.936 -6.498 1.00 2.41 H new ATOM 0 HZ3 LYS A 670 4.124 10.119 -6.110 1.00 2.41 H new ATOM 985 N THR A 671 6.384 6.554 -3.399 1.00 0.17 N ATOM 986 CA THR A 671 6.829 7.401 -2.293 1.00 0.21 C ATOM 987 C THR A 671 7.572 6.603 -1.219 1.00 0.23 C ATOM 988 O THR A 671 8.636 7.016 -0.752 1.00 0.31 O ATOM 989 CB THR A 671 5.646 8.145 -1.644 1.00 0.24 C ATOM 990 OG1 THR A 671 6.101 8.895 -0.510 1.00 0.31 O ATOM 991 CG2 THR A 671 4.557 7.174 -1.213 1.00 0.23 C ATOM 0 H THR A 671 5.372 6.513 -3.521 1.00 0.17 H new ATOM 0 HA THR A 671 7.518 8.127 -2.724 1.00 0.21 H new ATOM 0 HB THR A 671 5.226 8.824 -2.386 1.00 0.24 H new ATOM 0 HG1 THR A 671 5.344 9.366 -0.104 1.00 0.31 H new ATOM 0 HG21 THR A 671 3.735 7.727 -0.758 1.00 0.23 H new ATOM 0 HG22 THR A 671 4.190 6.629 -2.083 1.00 0.23 H new ATOM 0 HG23 THR A 671 4.964 6.469 -0.488 1.00 0.23 H new ATOM 999 N ARG A 672 7.011 5.461 -0.835 1.00 0.25 N ATOM 1000 CA ARG A 672 7.616 4.617 0.193 1.00 0.31 C ATOM 1001 C ARG A 672 9.026 4.182 -0.194 1.00 0.32 C ATOM 1002 O ARG A 672 9.950 4.289 0.608 1.00 0.43 O ATOM 1003 CB ARG A 672 6.750 3.385 0.459 1.00 0.33 C ATOM 1004 CG ARG A 672 7.249 2.527 1.611 1.00 0.41 C ATOM 1005 CD ARG A 672 7.168 3.270 2.935 1.00 0.65 C ATOM 1006 NE ARG A 672 7.706 2.482 4.040 1.00 1.58 N ATOM 1007 CZ ARG A 672 7.891 2.963 5.266 1.00 2.28 C ATOM 1008 NH1 ARG A 672 7.580 4.221 5.542 1.00 2.40 N ATOM 1009 NH2 ARG A 672 8.388 2.183 6.218 1.00 3.34 N ATOM 0 H ARG A 672 6.139 5.098 -1.219 1.00 0.25 H new ATOM 0 HA ARG A 672 7.681 5.213 1.103 1.00 0.31 H new ATOM 0 HB2 ARG A 672 5.731 3.707 0.672 1.00 0.33 H new ATOM 0 HB3 ARG A 672 6.710 2.777 -0.445 1.00 0.33 H new ATOM 0 HG2 ARG A 672 6.657 1.613 1.668 1.00 0.41 H new ATOM 0 HG3 ARG A 672 8.280 2.228 1.423 1.00 0.41 H new ATOM 0 HD2 ARG A 672 7.717 4.208 2.858 1.00 0.65 H new ATOM 0 HD3 ARG A 672 6.129 3.525 3.144 1.00 0.65 H new ATOM 0 HE ARG A 672 7.954 1.509 3.862 1.00 1.58 H new ATOM 0 HH11 ARG A 672 7.198 4.823 4.813 1.00 2.40 H new ATOM 0 HH12 ARG A 672 7.723 4.587 6.483 1.00 2.40 H new ATOM 0 HH21 ARG A 672 8.628 1.214 6.010 1.00 3.34 H new ATOM 0 HH22 ARG A 672 8.530 2.553 7.158 1.00 3.34 H new ATOM 1023 N ALA A 673 9.189 3.686 -1.419 1.00 0.28 N ATOM 1024 CA ALA A 673 10.498 3.235 -1.886 1.00 0.33 C ATOM 1025 C ALA A 673 11.525 4.357 -1.808 1.00 0.40 C ATOM 1026 O ALA A 673 12.690 4.121 -1.495 1.00 0.56 O ATOM 1027 CB ALA A 673 10.411 2.696 -3.305 1.00 0.35 C ATOM 0 H ALA A 673 8.437 3.587 -2.101 1.00 0.28 H new ATOM 0 HA ALA A 673 10.824 2.428 -1.229 1.00 0.33 H new ATOM 0 HB1 ALA A 673 11.398 2.367 -3.630 1.00 0.35 H new ATOM 0 HB2 ALA A 673 9.720 1.854 -3.332 1.00 0.35 H new ATOM 0 HB3 ALA A 673 10.053 3.481 -3.971 1.00 0.35 H new ATOM 1033 N GLU A 674 11.087 5.579 -2.102 1.00 0.35 N ATOM 1034 CA GLU A 674 11.977 6.734 -2.052 1.00 0.43 C ATOM 1035 C GLU A 674 12.599 6.875 -0.668 1.00 0.48 C ATOM 1036 O GLU A 674 13.821 6.938 -0.531 1.00 0.60 O ATOM 1037 CB GLU A 674 11.220 8.012 -2.417 1.00 0.47 C ATOM 1038 CG GLU A 674 10.817 8.087 -3.881 1.00 0.58 C ATOM 1039 CD GLU A 674 12.011 8.098 -4.814 1.00 0.71 C ATOM 1040 OE1 GLU A 674 12.567 9.190 -5.054 1.00 0.83 O ATOM 1041 OE2 GLU A 674 12.390 7.015 -5.307 1.00 0.77 O ATOM 0 H GLU A 674 10.128 5.793 -2.375 1.00 0.35 H new ATOM 0 HA GLU A 674 12.774 6.578 -2.779 1.00 0.43 H new ATOM 0 HB2 GLU A 674 10.325 8.083 -1.799 1.00 0.47 H new ATOM 0 HB3 GLU A 674 11.842 8.874 -2.176 1.00 0.47 H new ATOM 0 HG2 GLU A 674 10.180 7.236 -4.123 1.00 0.58 H new ATOM 0 HG3 GLU A 674 10.224 8.987 -4.045 1.00 0.58 H new