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 667 GLN : amide:sc= -0.0218 X(o=-2,f=-2.1) USER MOD Set 1.2: A 670 LYS NZ :NH3+ -152:sc= -1.93! (180deg=-3.05!) USER MOD Set 2.1: A 622 MET CE :methyl 173:sc= -2.51! (180deg=-2.16!) USER MOD Set 2.2: A 663 GLN :FLIP amide:sc= -1.3 F(o=-6.3,f=-3.8) USER MOD Set 3.1: A 635 SER OG : rot 40:sc= 1.21 USER MOD Set 3.2: A 638 SER OG : rot 80:sc= 1.27 USER MOD Single : A 623 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 624 GLN :FLIP amide:sc= -1.83! C(o=-3.2!,f=-1.8!) USER MOD Single : A 626 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 628 MET CE :methyl 162:sc= -2.01 (180deg=-2.86!) USER MOD Single : A 639 THR OG1 : rot 180:sc= 0 USER MOD Single : A 642 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 645 HIS : no HD1:sc= -3.48 K(o=-3.5,f=-4.4!) USER MOD Single : A 646 LYS NZ :NH3+ -166:sc= -1.13 (180deg=-1.39!) USER MOD Single : A 653 TYR OH : rot 180:sc= -0.0279 USER MOD Single : A 657 ASN : amide:sc= -0.491 K(o=-0.49,f=-1.1) USER MOD Single : A 659 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0474) USER MOD Single : A 662 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 TYR OH : rot 180:sc= -0.919 USER MOD Single : A 671 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N LEU A 618 -14.913 8.453 -0.510 1.00 0.47 N ATOM 56 CA LEU A 618 -13.907 7.637 -1.182 1.00 0.34 C ATOM 57 C LEU A 618 -12.520 7.904 -0.610 1.00 0.28 C ATOM 58 O LEU A 618 -11.675 7.012 -0.564 1.00 0.27 O ATOM 59 CB LEU A 618 -13.901 7.925 -2.683 1.00 0.37 C ATOM 60 CG LEU A 618 -12.826 7.181 -3.475 1.00 0.40 C ATOM 61 CD1 LEU A 618 -13.269 5.759 -3.775 1.00 0.47 C ATOM 62 CD2 LEU A 618 -12.497 7.925 -4.759 1.00 0.53 C ATOM 0 HA LEU A 618 -14.162 6.590 -1.016 1.00 0.34 H new ATOM 0 HB2 LEU A 618 -14.878 7.666 -3.092 1.00 0.37 H new ATOM 0 HB3 LEU A 618 -13.766 8.996 -2.832 1.00 0.37 H new ATOM 0 HG LEU A 618 -11.923 7.134 -2.867 1.00 0.40 H new ATOM 0 HD11 LEU A 618 -12.490 5.247 -4.339 1.00 0.47 H new ATOM 0 HD12 LEU A 618 -13.448 5.229 -2.840 1.00 0.47 H new ATOM 0 HD13 LEU A 618 -14.187 5.780 -4.362 1.00 0.47 H new ATOM 0 HD21 LEU A 618 -11.730 7.380 -5.309 1.00 0.53 H new ATOM 0 HD22 LEU A 618 -13.394 8.007 -5.372 1.00 0.53 H new ATOM 0 HD23 LEU A 618 -12.131 8.923 -4.518 1.00 0.53 H new ATOM 74 N GLU A 619 -12.296 9.140 -0.180 1.00 0.30 N ATOM 75 CA GLU A 619 -11.009 9.533 0.382 1.00 0.29 C ATOM 76 C GLU A 619 -10.671 8.689 1.592 1.00 0.25 C ATOM 77 O GLU A 619 -9.553 8.195 1.726 1.00 0.24 O ATOM 78 CB GLU A 619 -11.025 11.003 0.795 1.00 0.37 C ATOM 79 CG GLU A 619 -11.567 11.929 -0.273 1.00 1.10 C ATOM 80 CD GLU A 619 -11.445 13.394 0.104 1.00 1.93 C ATOM 81 OE1 GLU A 619 -10.397 14.000 -0.200 1.00 2.45 O ATOM 82 OE2 GLU A 619 -12.398 13.933 0.704 1.00 2.55 O ATOM 0 H GLU A 619 -12.989 9.888 -0.210 1.00 0.30 H new ATOM 0 HA GLU A 619 -10.254 9.380 -0.389 1.00 0.29 H new ATOM 0 HB2 GLU A 619 -11.627 11.111 1.697 1.00 0.37 H new ATOM 0 HB3 GLU A 619 -10.011 11.311 1.050 1.00 0.37 H new ATOM 0 HG2 GLU A 619 -11.032 11.753 -1.206 1.00 1.10 H new ATOM 0 HG3 GLU A 619 -12.615 11.691 -0.456 1.00 1.10 H new ATOM 89 N ALA A 620 -11.647 8.529 2.473 1.00 0.26 N ATOM 90 CA ALA A 620 -11.447 7.757 3.683 1.00 0.26 C ATOM 91 C ALA A 620 -11.099 6.311 3.364 1.00 0.22 C ATOM 92 O ALA A 620 -10.211 5.731 3.982 1.00 0.25 O ATOM 93 CB ALA A 620 -12.676 7.820 4.570 1.00 0.30 C ATOM 0 H ALA A 620 -12.582 8.924 2.370 1.00 0.26 H new ATOM 0 HA ALA A 620 -10.607 8.197 4.220 1.00 0.26 H new ATOM 0 HB1 ALA A 620 -12.504 7.234 5.473 1.00 0.30 H new ATOM 0 HB2 ALA A 620 -12.875 8.856 4.843 1.00 0.30 H new ATOM 0 HB3 ALA A 620 -13.534 7.415 4.033 1.00 0.30 H new ATOM 99 N ARG A 621 -11.799 5.735 2.390 1.00 0.21 N ATOM 100 CA ARG A 621 -11.563 4.353 1.999 1.00 0.21 C ATOM 101 C ARG A 621 -10.165 4.202 1.415 1.00 0.19 C ATOM 102 O ARG A 621 -9.427 3.277 1.762 1.00 0.20 O ATOM 103 CB ARG A 621 -12.621 3.902 0.986 1.00 0.24 C ATOM 104 CG ARG A 621 -12.507 2.440 0.598 1.00 0.31 C ATOM 105 CD ARG A 621 -13.634 2.006 -0.330 1.00 0.25 C ATOM 106 NE ARG A 621 -14.129 3.100 -1.157 1.00 0.33 N ATOM 107 CZ ARG A 621 -15.380 3.173 -1.607 1.00 0.39 C ATOM 108 NH1 ARG A 621 -16.250 2.215 -1.315 1.00 0.52 N ATOM 109 NH2 ARG A 621 -15.763 4.204 -2.347 1.00 0.58 N ATOM 0 H ARG A 621 -12.532 6.205 1.859 1.00 0.21 H new ATOM 0 HA ARG A 621 -11.638 3.720 2.883 1.00 0.21 H new ATOM 0 HB2 ARG A 621 -13.612 4.082 1.404 1.00 0.24 H new ATOM 0 HB3 ARG A 621 -12.537 4.515 0.089 1.00 0.24 H new ATOM 0 HG2 ARG A 621 -11.548 2.269 0.109 1.00 0.31 H new ATOM 0 HG3 ARG A 621 -12.521 1.824 1.497 1.00 0.31 H new ATOM 0 HD2 ARG A 621 -13.281 1.200 -0.973 1.00 0.25 H new ATOM 0 HD3 ARG A 621 -14.455 1.604 0.264 1.00 0.25 H new ATOM 0 HE ARG A 621 -13.483 3.849 -1.404 1.00 0.33 H new ATOM 0 HH11 ARG A 621 -15.961 1.420 -0.745 1.00 0.52 H new ATOM 0 HH12 ARG A 621 -17.208 2.273 -1.661 1.00 0.52 H new ATOM 0 HH21 ARG A 621 -15.099 4.944 -2.573 1.00 0.58 H new ATOM 0 HH22 ARG A 621 -16.722 4.257 -2.690 1.00 0.58 H new ATOM 123 N MET A 622 -9.802 5.131 0.542 1.00 0.19 N ATOM 124 CA MET A 622 -8.492 5.118 -0.087 1.00 0.21 C ATOM 125 C MET A 622 -7.408 5.452 0.931 1.00 0.21 C ATOM 126 O MET A 622 -6.226 5.171 0.723 1.00 0.26 O ATOM 127 CB MET A 622 -8.453 6.121 -1.238 1.00 0.25 C ATOM 128 CG MET A 622 -7.288 5.903 -2.178 1.00 0.69 C ATOM 129 SD MET A 622 -6.965 7.319 -3.240 1.00 0.67 S ATOM 130 CE MET A 622 -5.447 6.781 -4.013 1.00 0.55 C ATOM 0 H MET A 622 -10.400 5.905 0.253 1.00 0.19 H new ATOM 0 HA MET A 622 -8.306 4.118 -0.479 1.00 0.21 H new ATOM 0 HB2 MET A 622 -9.384 6.054 -1.801 1.00 0.25 H new ATOM 0 HB3 MET A 622 -8.399 7.130 -0.830 1.00 0.25 H new ATOM 0 HG2 MET A 622 -6.394 5.682 -1.594 1.00 0.69 H new ATOM 0 HG3 MET A 622 -7.488 5.029 -2.798 1.00 0.69 H new ATOM 0 HE1 MET A 622 -5.168 7.485 -4.797 1.00 0.55 H new ATOM 0 HE2 MET A 622 -4.654 6.737 -3.266 1.00 0.55 H new ATOM 0 HE3 MET A 622 -5.591 5.792 -4.448 1.00 0.55 H new ATOM 140 N LYS A 623 -7.832 6.034 2.045 1.00 0.22 N ATOM 141 CA LYS A 623 -6.919 6.423 3.107 1.00 0.27 C ATOM 142 C LYS A 623 -6.636 5.246 4.015 1.00 0.28 C ATOM 143 O LYS A 623 -5.483 4.861 4.205 1.00 0.34 O ATOM 144 CB LYS A 623 -7.492 7.589 3.916 1.00 0.32 C ATOM 145 CG LYS A 623 -6.953 8.949 3.497 1.00 0.76 C ATOM 146 CD LYS A 623 -5.468 9.080 3.801 1.00 1.16 C ATOM 147 CE LYS A 623 -4.631 9.073 2.532 1.00 1.97 C ATOM 148 NZ LYS A 623 -3.172 9.028 2.830 1.00 2.65 N ATOM 0 H LYS A 623 -8.811 6.248 2.236 1.00 0.22 H new ATOM 0 HA LYS A 623 -5.984 6.748 2.651 1.00 0.27 H new ATOM 0 HB2 LYS A 623 -8.577 7.591 3.814 1.00 0.32 H new ATOM 0 HB3 LYS A 623 -7.271 7.430 4.972 1.00 0.32 H new ATOM 0 HG2 LYS A 623 -7.121 9.095 2.430 1.00 0.76 H new ATOM 0 HG3 LYS A 623 -7.502 9.735 4.016 1.00 0.76 H new ATOM 0 HD2 LYS A 623 -5.289 10.005 4.350 1.00 1.16 H new ATOM 0 HD3 LYS A 623 -5.155 8.260 4.448 1.00 1.16 H new ATOM 0 HE2 LYS A 623 -4.904 8.212 1.922 1.00 1.97 H new ATOM 0 HE3 LYS A 623 -4.854 9.964 1.945 1.00 1.97 H new ATOM 0 HZ1 LYS A 623 -2.636 9.025 1.939 1.00 2.65 H new ATOM 0 HZ2 LYS A 623 -2.906 9.863 3.391 1.00 2.65 H new ATOM 0 HZ3 LYS A 623 -2.954 8.165 3.369 1.00 2.65 H new ATOM 162 N GLN A 624 -7.694 4.672 4.574 1.00 0.27 N ATOM 163 CA GLN A 624 -7.548 3.524 5.445 1.00 0.31 C ATOM 164 C GLN A 624 -6.889 2.394 4.682 1.00 0.24 C ATOM 165 O GLN A 624 -6.345 1.462 5.274 1.00 0.25 O ATOM 166 CB GLN A 624 -8.896 3.074 5.985 1.00 0.40 C ATOM 167 CG GLN A 624 -9.721 2.357 4.963 1.00 0.97 C ATOM 168 CD GLN A 624 -11.203 2.449 5.253 1.00 1.17 C ATOM 169 OE1 GLN A 624 -11.781 3.612 4.983 1.00 2.07 O flip ATOM 170 NE2 GLN A 624 -11.813 1.501 5.745 1.00 0.75 N flip ATOM 0 H GLN A 624 -8.655 4.984 4.438 1.00 0.27 H new ATOM 0 HA GLN A 624 -6.924 3.806 6.293 1.00 0.31 H new ATOM 0 HB2 GLN A 624 -8.739 2.419 6.842 1.00 0.40 H new ATOM 0 HB3 GLN A 624 -9.447 3.943 6.345 1.00 0.40 H new ATOM 0 HG2 GLN A 624 -9.519 2.777 3.977 1.00 0.97 H new ATOM 0 HG3 GLN A 624 -9.424 1.309 4.930 1.00 0.97 H new ATOM 0 HE21 GLN A 624 -11.326 0.625 5.935 1.00 0.75 H new ATOM 0 HE22 GLN A 624 -12.805 1.591 5.963 1.00 0.75 H new ATOM 179 N PHE A 625 -6.941 2.483 3.354 1.00 0.19 N ATOM 180 CA PHE A 625 -6.339 1.471 2.523 1.00 0.16 C ATOM 181 C PHE A 625 -4.831 1.657 2.523 1.00 0.12 C ATOM 182 O PHE A 625 -4.076 0.718 2.770 1.00 0.16 O ATOM 183 CB PHE A 625 -6.884 1.526 1.095 1.00 0.18 C ATOM 184 CG PHE A 625 -6.631 0.268 0.312 1.00 0.19 C ATOM 185 CD1 PHE A 625 -7.468 -0.825 0.452 1.00 0.25 C ATOM 186 CD2 PHE A 625 -5.558 0.176 -0.560 1.00 0.41 C ATOM 187 CE1 PHE A 625 -7.243 -1.986 -0.261 1.00 0.28 C ATOM 188 CE2 PHE A 625 -5.327 -0.984 -1.277 1.00 0.45 C ATOM 189 CZ PHE A 625 -6.170 -2.066 -1.127 1.00 0.28 C ATOM 0 H PHE A 625 -7.392 3.243 2.845 1.00 0.19 H new ATOM 0 HA PHE A 625 -6.588 0.491 2.930 1.00 0.16 H new ATOM 0 HB2 PHE A 625 -7.957 1.714 1.130 1.00 0.18 H new ATOM 0 HB3 PHE A 625 -6.430 2.368 0.573 1.00 0.18 H new ATOM 0 HD1 PHE A 625 -8.308 -0.769 1.128 1.00 0.25 H new ATOM 0 HD2 PHE A 625 -4.895 1.020 -0.681 1.00 0.41 H new ATOM 0 HE1 PHE A 625 -7.905 -2.831 -0.142 1.00 0.28 H new ATOM 0 HE2 PHE A 625 -4.487 -1.043 -1.954 1.00 0.45 H new ATOM 0 HZ PHE A 625 -5.991 -2.973 -1.685 1.00 0.28 H new ATOM 199 N LYS A 626 -4.403 2.888 2.248 1.00 0.16 N ATOM 200 CA LYS A 626 -2.987 3.221 2.237 1.00 0.23 C ATOM 201 C LYS A 626 -2.371 2.894 3.595 1.00 0.25 C ATOM 202 O LYS A 626 -1.243 2.407 3.680 1.00 0.30 O ATOM 203 CB LYS A 626 -2.799 4.706 1.909 1.00 0.32 C ATOM 204 CG LYS A 626 -1.401 5.067 1.417 1.00 0.39 C ATOM 205 CD LYS A 626 -0.391 5.162 2.554 1.00 1.16 C ATOM 206 CE LYS A 626 -0.768 6.241 3.559 1.00 2.12 C ATOM 207 NZ LYS A 626 0.245 6.370 4.642 1.00 3.13 N ATOM 0 H LYS A 626 -5.021 3.670 2.030 1.00 0.16 H new ATOM 0 HA LYS A 626 -2.485 2.631 1.470 1.00 0.23 H new ATOM 0 HB2 LYS A 626 -3.525 4.993 1.148 1.00 0.32 H new ATOM 0 HB3 LYS A 626 -3.021 5.294 2.799 1.00 0.32 H new ATOM 0 HG2 LYS A 626 -1.067 4.318 0.699 1.00 0.39 H new ATOM 0 HG3 LYS A 626 -1.440 6.020 0.889 1.00 0.39 H new ATOM 0 HD2 LYS A 626 -0.325 4.200 3.062 1.00 1.16 H new ATOM 0 HD3 LYS A 626 0.597 5.376 2.145 1.00 1.16 H new ATOM 0 HE2 LYS A 626 -0.872 7.196 3.044 1.00 2.12 H new ATOM 0 HE3 LYS A 626 -1.739 6.007 3.996 1.00 2.12 H new ATOM 0 HZ1 LYS A 626 -0.049 7.115 5.305 1.00 3.13 H new ATOM 0 HZ2 LYS A 626 0.327 5.466 5.150 1.00 3.13 H new ATOM 0 HZ3 LYS A 626 1.166 6.619 4.228 1.00 3.13 H new ATOM 221 N ASP A 627 -3.131 3.156 4.658 1.00 0.33 N ATOM 222 CA ASP A 627 -2.669 2.885 6.014 1.00 0.40 C ATOM 223 C ASP A 627 -2.385 1.399 6.194 1.00 0.32 C ATOM 224 O ASP A 627 -1.316 1.017 6.671 1.00 0.29 O ATOM 225 CB ASP A 627 -3.708 3.348 7.039 1.00 0.55 C ATOM 226 CG ASP A 627 -3.922 4.848 7.010 1.00 0.90 C ATOM 227 OD1 ASP A 627 -2.942 5.593 7.218 1.00 0.97 O ATOM 228 OD2 ASP A 627 -5.071 5.280 6.773 1.00 1.36 O ATOM 0 H ASP A 627 -4.068 3.555 4.604 1.00 0.33 H new ATOM 0 HA ASP A 627 -1.746 3.441 6.177 1.00 0.40 H new ATOM 0 HB2 ASP A 627 -4.655 2.845 6.844 1.00 0.55 H new ATOM 0 HB3 ASP A 627 -3.388 3.049 8.037 1.00 0.55 H new ATOM 233 N MET A 628 -3.350 0.564 5.812 1.00 0.35 N ATOM 234 CA MET A 628 -3.192 -0.882 5.919 1.00 0.36 C ATOM 235 C MET A 628 -1.962 -1.334 5.142 1.00 0.28 C ATOM 236 O MET A 628 -1.241 -2.237 5.566 1.00 0.32 O ATOM 237 CB MET A 628 -4.432 -1.604 5.389 1.00 0.47 C ATOM 238 CG MET A 628 -4.303 -3.120 5.416 1.00 0.69 C ATOM 239 SD MET A 628 -5.393 -3.945 4.239 1.00 0.96 S ATOM 240 CE MET A 628 -4.883 -3.181 2.699 1.00 0.38 C ATOM 0 H MET A 628 -4.246 0.864 5.427 1.00 0.35 H new ATOM 0 HA MET A 628 -3.066 -1.134 6.972 1.00 0.36 H new ATOM 0 HB2 MET A 628 -5.297 -1.309 5.983 1.00 0.47 H new ATOM 0 HB3 MET A 628 -4.623 -1.281 4.366 1.00 0.47 H new ATOM 0 HG2 MET A 628 -3.271 -3.395 5.200 1.00 0.69 H new ATOM 0 HG3 MET A 628 -4.525 -3.480 6.421 1.00 0.69 H new ATOM 0 HE1 MET A 628 -5.219 -3.792 1.861 1.00 0.38 H new ATOM 0 HE2 MET A 628 -5.323 -2.187 2.623 1.00 0.38 H new ATOM 0 HE3 MET A 628 -3.796 -3.100 2.676 1.00 0.38 H new ATOM 250 N LEU A 629 -1.733 -0.694 3.999 1.00 0.22 N ATOM 251 CA LEU A 629 -0.592 -1.016 3.152 1.00 0.26 C ATOM 252 C LEU A 629 0.711 -0.894 3.931 1.00 0.31 C ATOM 253 O LEU A 629 1.577 -1.763 3.852 1.00 0.45 O ATOM 254 CB LEU A 629 -0.567 -0.083 1.940 1.00 0.28 C ATOM 255 CG LEU A 629 -1.170 -0.649 0.650 1.00 0.44 C ATOM 256 CD1 LEU A 629 -2.555 -1.229 0.897 1.00 1.01 C ATOM 257 CD2 LEU A 629 -1.244 0.438 -0.408 1.00 1.03 C ATOM 0 H LEU A 629 -2.326 0.053 3.638 1.00 0.22 H new ATOM 0 HA LEU A 629 -0.692 -2.047 2.812 1.00 0.26 H new ATOM 0 HB2 LEU A 629 -1.102 0.831 2.198 1.00 0.28 H new ATOM 0 HB3 LEU A 629 0.468 0.198 1.743 1.00 0.28 H new ATOM 0 HG LEU A 629 -0.524 -1.453 0.299 1.00 0.44 H new ATOM 0 HD11 LEU A 629 -2.956 -1.623 -0.037 1.00 1.01 H new ATOM 0 HD12 LEU A 629 -2.487 -2.033 1.630 1.00 1.01 H new ATOM 0 HD13 LEU A 629 -3.215 -0.448 1.275 1.00 1.01 H new ATOM 0 HD21 LEU A 629 -1.674 0.028 -1.322 1.00 1.03 H new ATOM 0 HD22 LEU A 629 -1.870 1.255 -0.048 1.00 1.03 H new ATOM 0 HD23 LEU A 629 -0.242 0.813 -0.615 1.00 1.03 H new ATOM 269 N LEU A 630 0.842 0.190 4.687 1.00 0.29 N ATOM 270 CA LEU A 630 2.038 0.428 5.483 1.00 0.38 C ATOM 271 C LEU A 630 1.960 -0.308 6.812 1.00 0.40 C ATOM 272 O LEU A 630 2.959 -0.447 7.519 1.00 0.58 O ATOM 273 CB LEU A 630 2.225 1.917 5.730 1.00 0.44 C ATOM 274 CG LEU A 630 3.518 2.269 6.452 1.00 0.53 C ATOM 275 CD1 LEU A 630 4.213 3.416 5.752 1.00 1.22 C ATOM 276 CD2 LEU A 630 3.237 2.606 7.903 1.00 1.40 C ATOM 0 H LEU A 630 0.133 0.919 4.765 1.00 0.29 H new ATOM 0 HA LEU A 630 2.894 0.049 4.924 1.00 0.38 H new ATOM 0 HB2 LEU A 630 2.202 2.439 4.773 1.00 0.44 H new ATOM 0 HB3 LEU A 630 1.383 2.286 6.315 1.00 0.44 H new ATOM 0 HG LEU A 630 4.182 1.405 6.429 1.00 0.53 H new ATOM 0 HD11 LEU A 630 5.136 3.658 6.278 1.00 1.22 H new ATOM 0 HD12 LEU A 630 4.445 3.129 4.726 1.00 1.22 H new ATOM 0 HD13 LEU A 630 3.560 4.288 5.746 1.00 1.22 H new ATOM 0 HD21 LEU A 630 4.171 2.856 8.406 1.00 1.40 H new ATOM 0 HD22 LEU A 630 2.559 3.458 7.954 1.00 1.40 H new ATOM 0 HD23 LEU A 630 2.779 1.747 8.394 1.00 1.40 H new ATOM 288 N GLU A 631 0.768 -0.786 7.144 1.00 0.31 N ATOM 289 CA GLU A 631 0.562 -1.498 8.394 1.00 0.37 C ATOM 290 C GLU A 631 1.280 -2.844 8.382 1.00 0.31 C ATOM 291 O GLU A 631 1.972 -3.190 9.339 1.00 0.38 O ATOM 292 CB GLU A 631 -0.931 -1.685 8.657 1.00 0.48 C ATOM 293 CG GLU A 631 -1.305 -1.563 10.123 1.00 0.84 C ATOM 294 CD GLU A 631 -2.795 -1.724 10.363 1.00 1.13 C ATOM 295 OE1 GLU A 631 -3.553 -0.789 10.029 1.00 1.76 O ATOM 296 OE2 GLU A 631 -3.200 -2.783 10.883 1.00 1.33 O ATOM 0 H GLU A 631 -0.067 -0.693 6.566 1.00 0.31 H new ATOM 0 HA GLU A 631 0.986 -0.901 9.201 1.00 0.37 H new ATOM 0 HB2 GLU A 631 -1.489 -0.944 8.085 1.00 0.48 H new ATOM 0 HB3 GLU A 631 -1.237 -2.666 8.292 1.00 0.48 H new ATOM 0 HG2 GLU A 631 -0.765 -2.318 10.695 1.00 0.84 H new ATOM 0 HG3 GLU A 631 -0.984 -0.590 10.496 1.00 0.84 H new ATOM 303 N ARG A 632 1.119 -3.605 7.299 1.00 0.27 N ATOM 304 CA ARG A 632 1.781 -4.900 7.184 1.00 0.32 C ATOM 305 C ARG A 632 3.061 -4.741 6.384 1.00 0.28 C ATOM 306 O ARG A 632 3.856 -5.673 6.254 1.00 0.59 O ATOM 307 CB ARG A 632 0.880 -5.934 6.505 1.00 0.47 C ATOM 308 CG ARG A 632 -0.462 -6.116 7.181 1.00 0.69 C ATOM 309 CD ARG A 632 -1.489 -5.142 6.633 1.00 0.63 C ATOM 310 NE ARG A 632 -2.732 -5.158 7.404 1.00 0.98 N ATOM 311 CZ ARG A 632 -2.807 -4.894 8.708 1.00 1.37 C ATOM 312 NH1 ARG A 632 -1.717 -4.575 9.393 1.00 2.11 N ATOM 313 NH2 ARG A 632 -3.980 -4.948 9.327 1.00 1.82 N ATOM 0 H ARG A 632 0.542 -3.349 6.498 1.00 0.27 H new ATOM 0 HA ARG A 632 2.005 -5.257 8.189 1.00 0.32 H new ATOM 0 HB2 ARG A 632 0.717 -5.635 5.470 1.00 0.47 H new ATOM 0 HB3 ARG A 632 1.397 -6.893 6.482 1.00 0.47 H new ATOM 0 HG2 ARG A 632 -0.811 -7.138 7.033 1.00 0.69 H new ATOM 0 HG3 ARG A 632 -0.354 -5.968 8.256 1.00 0.69 H new ATOM 0 HD2 ARG A 632 -1.072 -4.135 6.640 1.00 0.63 H new ATOM 0 HD3 ARG A 632 -1.705 -5.391 5.594 1.00 0.63 H new ATOM 0 HE ARG A 632 -3.596 -5.386 6.912 1.00 0.98 H new ATOM 0 HH11 ARG A 632 -0.813 -4.530 8.922 1.00 2.11 H new ATOM 0 HH12 ARG A 632 -1.782 -4.374 10.391 1.00 2.11 H new ATOM 0 HH21 ARG A 632 -4.822 -5.191 8.805 1.00 1.82 H new ATOM 0 HH22 ARG A 632 -4.040 -4.746 10.325 1.00 1.82 H new ATOM 327 N GLY A 633 3.243 -3.540 5.851 1.00 0.37 N ATOM 328 CA GLY A 633 4.410 -3.247 5.057 1.00 0.45 C ATOM 329 C GLY A 633 4.345 -3.890 3.696 1.00 0.39 C ATOM 330 O GLY A 633 4.913 -4.956 3.473 1.00 0.41 O ATOM 0 H GLY A 633 2.594 -2.760 5.958 1.00 0.37 H new ATOM 0 HA2 GLY A 633 4.509 -2.167 4.943 1.00 0.45 H new ATOM 0 HA3 GLY A 633 5.301 -3.595 5.580 1.00 0.45 H new ATOM 334 N VAL A 634 3.637 -3.234 2.789 1.00 0.32 N ATOM 335 CA VAL A 634 3.498 -3.710 1.435 1.00 0.27 C ATOM 336 C VAL A 634 4.772 -3.368 0.698 1.00 0.32 C ATOM 337 O VAL A 634 4.819 -2.437 -0.107 1.00 0.57 O ATOM 338 CB VAL A 634 2.271 -3.091 0.728 1.00 0.20 C ATOM 339 CG1 VAL A 634 2.288 -3.386 -0.764 1.00 0.27 C ATOM 340 CG2 VAL A 634 0.987 -3.607 1.358 1.00 0.23 C ATOM 0 H VAL A 634 3.147 -2.360 2.977 1.00 0.32 H new ATOM 0 HA VAL A 634 3.334 -4.788 1.442 1.00 0.27 H new ATOM 0 HB VAL A 634 2.317 -2.009 0.854 1.00 0.20 H new ATOM 0 HG11 VAL A 634 1.412 -2.938 -1.234 1.00 0.27 H new ATOM 0 HG12 VAL A 634 3.192 -2.968 -1.207 1.00 0.27 H new ATOM 0 HG13 VAL A 634 2.272 -4.464 -0.922 1.00 0.27 H new ATOM 0 HG21 VAL A 634 0.130 -3.164 0.852 1.00 0.23 H new ATOM 0 HG22 VAL A 634 0.945 -4.692 1.261 1.00 0.23 H new ATOM 0 HG23 VAL A 634 0.965 -3.336 2.413 1.00 0.23 H new ATOM 350 N SER A 635 5.812 -4.120 1.044 1.00 0.20 N ATOM 351 CA SER A 635 7.136 -3.958 0.476 1.00 0.21 C ATOM 352 C SER A 635 7.101 -3.146 -0.806 1.00 0.21 C ATOM 353 O SER A 635 6.719 -3.640 -1.866 1.00 0.24 O ATOM 354 CB SER A 635 7.732 -5.328 0.229 1.00 0.25 C ATOM 355 OG SER A 635 8.922 -5.245 -0.535 1.00 0.26 O ATOM 0 H SER A 635 5.753 -4.867 1.736 1.00 0.20 H new ATOM 0 HA SER A 635 7.758 -3.407 1.181 1.00 0.21 H new ATOM 0 HB2 SER A 635 7.943 -5.812 1.183 1.00 0.25 H new ATOM 0 HB3 SER A 635 7.007 -5.953 -0.292 1.00 0.25 H new ATOM 0 HG SER A 635 9.445 -4.470 -0.242 1.00 0.26 H new ATOM 361 N ALA A 636 7.499 -1.889 -0.681 1.00 0.22 N ATOM 362 CA ALA A 636 7.515 -0.961 -1.798 1.00 0.25 C ATOM 363 C ALA A 636 8.371 -1.476 -2.956 1.00 0.26 C ATOM 364 O ALA A 636 8.469 -0.833 -4.002 1.00 0.39 O ATOM 365 CB ALA A 636 8.002 0.391 -1.308 1.00 0.29 C ATOM 0 H ALA A 636 7.820 -1.485 0.199 1.00 0.22 H new ATOM 0 HA ALA A 636 6.502 -0.862 -2.188 1.00 0.25 H new ATOM 0 HB1 ALA A 636 8.018 1.095 -2.140 1.00 0.29 H new ATOM 0 HB2 ALA A 636 7.331 0.760 -0.532 1.00 0.29 H new ATOM 0 HB3 ALA A 636 9.007 0.289 -0.900 1.00 0.29 H new ATOM 371 N PHE A 637 8.989 -2.640 -2.761 1.00 0.25 N ATOM 372 CA PHE A 637 9.818 -3.260 -3.788 1.00 0.25 C ATOM 373 C PHE A 637 9.592 -4.772 -3.821 1.00 0.22 C ATOM 374 O PHE A 637 10.525 -5.555 -3.635 1.00 0.29 O ATOM 375 CB PHE A 637 11.298 -2.946 -3.544 1.00 0.29 C ATOM 376 CG PHE A 637 11.642 -2.741 -2.094 1.00 0.30 C ATOM 377 CD1 PHE A 637 11.697 -3.814 -1.219 1.00 0.40 C ATOM 378 CD2 PHE A 637 11.915 -1.471 -1.611 1.00 0.36 C ATOM 379 CE1 PHE A 637 12.013 -3.623 0.113 1.00 0.47 C ATOM 380 CE2 PHE A 637 12.233 -1.275 -0.281 1.00 0.39 C ATOM 381 CZ PHE A 637 12.283 -2.352 0.582 1.00 0.41 C ATOM 0 H PHE A 637 8.929 -3.174 -1.894 1.00 0.25 H new ATOM 0 HA PHE A 637 9.531 -2.848 -4.755 1.00 0.25 H new ATOM 0 HB2 PHE A 637 11.903 -3.761 -3.940 1.00 0.29 H new ATOM 0 HB3 PHE A 637 11.567 -2.049 -4.102 1.00 0.29 H new ATOM 0 HD1 PHE A 637 11.491 -4.810 -1.582 1.00 0.40 H new ATOM 0 HD2 PHE A 637 11.879 -0.625 -2.282 1.00 0.36 H new ATOM 0 HE1 PHE A 637 12.049 -4.467 0.786 1.00 0.47 H new ATOM 0 HE2 PHE A 637 12.442 -0.280 0.084 1.00 0.39 H new ATOM 0 HZ PHE A 637 12.533 -2.201 1.622 1.00 0.41 H new ATOM 391 N SER A 638 8.344 -5.174 -4.061 1.00 0.17 N ATOM 392 CA SER A 638 7.987 -6.591 -4.117 1.00 0.16 C ATOM 393 C SER A 638 6.864 -6.843 -5.119 1.00 0.16 C ATOM 394 O SER A 638 6.416 -5.928 -5.810 1.00 0.23 O ATOM 395 CB SER A 638 7.566 -7.090 -2.734 1.00 0.18 C ATOM 396 OG SER A 638 8.696 -7.378 -1.930 1.00 1.15 O ATOM 0 H SER A 638 7.563 -4.538 -4.220 1.00 0.17 H new ATOM 0 HA SER A 638 8.869 -7.140 -4.446 1.00 0.16 H new ATOM 0 HB2 SER A 638 6.950 -6.336 -2.244 1.00 0.18 H new ATOM 0 HB3 SER A 638 6.952 -7.985 -2.838 1.00 0.18 H new ATOM 0 HG SER A 638 9.057 -6.544 -1.563 1.00 1.15 H new ATOM 402 N THR A 639 6.418 -8.096 -5.191 1.00 0.16 N ATOM 403 CA THR A 639 5.349 -8.479 -6.104 1.00 0.18 C ATOM 404 C THR A 639 3.991 -8.399 -5.424 1.00 0.17 C ATOM 405 O THR A 639 3.787 -8.960 -4.348 1.00 0.19 O ATOM 406 CB THR A 639 5.548 -9.900 -6.654 1.00 0.22 C ATOM 407 OG1 THR A 639 4.343 -10.361 -7.279 1.00 0.29 O ATOM 408 CG2 THR A 639 5.954 -10.863 -5.549 1.00 0.22 C ATOM 0 H THR A 639 6.783 -8.863 -4.626 1.00 0.16 H new ATOM 0 HA THR A 639 5.383 -7.773 -6.934 1.00 0.18 H new ATOM 0 HB THR A 639 6.349 -9.866 -7.393 1.00 0.22 H new ATOM 0 HG1 THR A 639 4.481 -11.267 -7.627 1.00 0.29 H new ATOM 0 HG21 THR A 639 6.088 -11.861 -5.967 1.00 0.22 H new ATOM 0 HG22 THR A 639 6.890 -10.529 -5.101 1.00 0.22 H new ATOM 0 HG23 THR A 639 5.176 -10.891 -4.786 1.00 0.22 H new ATOM 416 N TRP A 640 3.074 -7.698 -6.082 1.00 0.16 N ATOM 417 CA TRP A 640 1.718 -7.491 -5.586 1.00 0.17 C ATOM 418 C TRP A 640 1.102 -8.744 -4.947 1.00 0.17 C ATOM 419 O TRP A 640 0.198 -8.631 -4.122 1.00 0.18 O ATOM 420 CB TRP A 640 0.841 -6.983 -6.734 1.00 0.20 C ATOM 421 CG TRP A 640 -0.627 -6.991 -6.442 1.00 0.21 C ATOM 422 CD1 TRP A 640 -1.512 -7.976 -6.760 1.00 0.23 C ATOM 423 CD2 TRP A 640 -1.381 -5.967 -5.781 1.00 0.23 C ATOM 424 NE1 TRP A 640 -2.776 -7.624 -6.346 1.00 0.25 N ATOM 425 CE2 TRP A 640 -2.719 -6.397 -5.741 1.00 0.26 C ATOM 426 CE3 TRP A 640 -1.057 -4.730 -5.220 1.00 0.25 C ATOM 427 CZ2 TRP A 640 -3.731 -5.636 -5.164 1.00 0.30 C ATOM 428 CZ3 TRP A 640 -2.063 -3.974 -4.646 1.00 0.30 C ATOM 429 CH2 TRP A 640 -3.385 -4.430 -4.621 1.00 0.32 C ATOM 0 H TRP A 640 3.252 -7.254 -6.983 1.00 0.16 H new ATOM 0 HA TRP A 640 1.770 -6.750 -4.789 1.00 0.17 H new ATOM 0 HB2 TRP A 640 1.144 -5.966 -6.984 1.00 0.20 H new ATOM 0 HB3 TRP A 640 1.027 -7.596 -7.616 1.00 0.20 H new ATOM 0 HD1 TRP A 640 -1.259 -8.898 -7.263 1.00 0.23 H new ATOM 0 HE1 TRP A 640 -3.618 -8.186 -6.470 1.00 0.25 H new ATOM 0 HE3 TRP A 640 -0.039 -4.370 -5.234 1.00 0.25 H new ATOM 0 HZ2 TRP A 640 -4.753 -5.985 -5.146 1.00 0.30 H new ATOM 0 HZ3 TRP A 640 -1.824 -3.015 -4.210 1.00 0.30 H new ATOM 0 HH2 TRP A 640 -4.148 -3.817 -4.164 1.00 0.32 H new ATOM 440 N GLU A 641 1.583 -9.930 -5.319 1.00 0.18 N ATOM 441 CA GLU A 641 1.048 -11.171 -4.755 1.00 0.19 C ATOM 442 C GLU A 641 1.521 -11.355 -3.322 1.00 0.16 C ATOM 443 O GLU A 641 0.727 -11.653 -2.418 1.00 0.15 O ATOM 444 CB GLU A 641 1.453 -12.376 -5.607 1.00 0.24 C ATOM 445 CG GLU A 641 0.885 -12.348 -7.016 1.00 0.88 C ATOM 446 CD GLU A 641 1.358 -13.518 -7.857 1.00 1.77 C ATOM 447 OE1 GLU A 641 0.752 -14.606 -7.756 1.00 2.59 O ATOM 448 OE2 GLU A 641 2.337 -13.348 -8.615 1.00 2.18 O ATOM 0 H GLU A 641 2.332 -10.059 -5.999 1.00 0.18 H new ATOM 0 HA GLU A 641 -0.040 -11.101 -4.756 1.00 0.19 H new ATOM 0 HB2 GLU A 641 2.541 -12.420 -5.664 1.00 0.24 H new ATOM 0 HB3 GLU A 641 1.123 -13.288 -5.110 1.00 0.24 H new ATOM 0 HG2 GLU A 641 -0.204 -12.358 -6.965 1.00 0.88 H new ATOM 0 HG3 GLU A 641 1.173 -11.416 -7.502 1.00 0.88 H new ATOM 455 N LYS A 642 2.817 -11.197 -3.117 1.00 0.16 N ATOM 456 CA LYS A 642 3.367 -11.300 -1.778 1.00 0.16 C ATOM 457 C LYS A 642 2.689 -10.236 -0.939 1.00 0.15 C ATOM 458 O LYS A 642 2.367 -10.427 0.243 1.00 0.18 O ATOM 459 CB LYS A 642 4.882 -11.095 -1.791 1.00 0.17 C ATOM 460 CG LYS A 642 5.648 -12.262 -2.396 1.00 0.26 C ATOM 461 CD LYS A 642 7.151 -12.056 -2.289 1.00 1.28 C ATOM 462 CE LYS A 642 7.916 -13.204 -2.925 1.00 1.89 C ATOM 463 NZ LYS A 642 9.389 -13.044 -2.769 1.00 2.61 N ATOM 0 H LYS A 642 3.499 -11.000 -3.849 1.00 0.16 H new ATOM 0 HA LYS A 642 3.187 -12.293 -1.365 1.00 0.16 H new ATOM 0 HB2 LYS A 642 5.113 -10.189 -2.352 1.00 0.17 H new ATOM 0 HB3 LYS A 642 5.228 -10.934 -0.770 1.00 0.17 H new ATOM 0 HG2 LYS A 642 5.369 -13.185 -1.887 1.00 0.26 H new ATOM 0 HG3 LYS A 642 5.369 -12.378 -3.443 1.00 0.26 H new ATOM 0 HD2 LYS A 642 7.427 -11.120 -2.775 1.00 1.28 H new ATOM 0 HD3 LYS A 642 7.433 -11.966 -1.240 1.00 1.28 H new ATOM 0 HE2 LYS A 642 7.603 -14.144 -2.471 1.00 1.89 H new ATOM 0 HE3 LYS A 642 7.667 -13.263 -3.985 1.00 1.89 H new ATOM 0 HZ1 LYS A 642 9.875 -13.847 -3.216 1.00 2.61 H new ATOM 0 HZ2 LYS A 642 9.692 -12.159 -3.224 1.00 2.61 H new ATOM 0 HZ3 LYS A 642 9.630 -13.013 -1.758 1.00 2.61 H new ATOM 477 N GLU A 643 2.440 -9.114 -1.602 1.00 0.16 N ATOM 478 CA GLU A 643 1.778 -7.992 -0.985 1.00 0.20 C ATOM 479 C GLU A 643 0.351 -8.374 -0.642 1.00 0.15 C ATOM 480 O GLU A 643 -0.225 -7.871 0.325 1.00 0.15 O ATOM 481 CB GLU A 643 1.811 -6.780 -1.918 1.00 0.31 C ATOM 482 CG GLU A 643 3.178 -6.531 -2.543 1.00 0.36 C ATOM 483 CD GLU A 643 4.305 -6.530 -1.529 1.00 1.19 C ATOM 484 OE1 GLU A 643 4.759 -7.627 -1.148 1.00 1.68 O ATOM 485 OE2 GLU A 643 4.727 -5.432 -1.109 1.00 1.68 O ATOM 0 H GLU A 643 2.694 -8.965 -2.579 1.00 0.16 H new ATOM 0 HA GLU A 643 2.299 -7.723 -0.066 1.00 0.20 H new ATOM 0 HB2 GLU A 643 1.078 -6.923 -2.712 1.00 0.31 H new ATOM 0 HB3 GLU A 643 1.508 -5.894 -1.360 1.00 0.31 H new ATOM 0 HG2 GLU A 643 3.373 -7.298 -3.293 1.00 0.36 H new ATOM 0 HG3 GLU A 643 3.164 -5.573 -3.063 1.00 0.36 H new ATOM 492 N LEU A 644 -0.217 -9.280 -1.439 1.00 0.16 N ATOM 493 CA LEU A 644 -1.570 -9.741 -1.197 1.00 0.21 C ATOM 494 C LEU A 644 -1.667 -10.351 0.178 1.00 0.24 C ATOM 495 O LEU A 644 -2.119 -9.706 1.109 1.00 0.33 O ATOM 496 CB LEU A 644 -2.017 -10.794 -2.211 1.00 0.24 C ATOM 497 CG LEU A 644 -3.175 -10.403 -3.113 1.00 0.23 C ATOM 498 CD1 LEU A 644 -2.784 -9.253 -4.013 1.00 0.47 C ATOM 499 CD2 LEU A 644 -3.622 -11.604 -3.925 1.00 0.40 C ATOM 0 H LEU A 644 0.240 -9.701 -2.248 1.00 0.16 H new ATOM 0 HA LEU A 644 -2.218 -8.869 -1.289 1.00 0.21 H new ATOM 0 HB2 LEU A 644 -1.164 -11.049 -2.839 1.00 0.24 H new ATOM 0 HB3 LEU A 644 -2.295 -11.697 -1.668 1.00 0.24 H new ATOM 0 HG LEU A 644 -4.010 -10.071 -2.496 1.00 0.23 H new ATOM 0 HD11 LEU A 644 -3.627 -8.988 -4.651 1.00 0.47 H new ATOM 0 HD12 LEU A 644 -2.505 -8.393 -3.404 1.00 0.47 H new ATOM 0 HD13 LEU A 644 -1.938 -9.548 -4.633 1.00 0.47 H new ATOM 0 HD21 LEU A 644 -4.453 -11.318 -4.570 1.00 0.40 H new ATOM 0 HD22 LEU A 644 -2.793 -11.959 -4.537 1.00 0.40 H new ATOM 0 HD23 LEU A 644 -3.942 -12.399 -3.252 1.00 0.40 H new ATOM 511 N HIS A 645 -1.190 -11.583 0.309 1.00 0.22 N ATOM 512 CA HIS A 645 -1.287 -12.288 1.581 1.00 0.27 C ATOM 513 C HIS A 645 -1.035 -11.360 2.766 1.00 0.24 C ATOM 514 O HIS A 645 -1.790 -11.381 3.750 1.00 0.25 O ATOM 515 CB HIS A 645 -0.359 -13.509 1.624 1.00 0.32 C ATOM 516 CG HIS A 645 1.102 -13.191 1.654 1.00 0.31 C ATOM 517 ND1 HIS A 645 1.713 -12.728 2.794 1.00 0.87 N ATOM 518 CD2 HIS A 645 2.029 -13.315 0.674 1.00 1.01 C ATOM 519 CE1 HIS A 645 2.990 -12.585 2.486 1.00 0.55 C ATOM 520 NE2 HIS A 645 3.229 -12.927 1.212 1.00 0.70 N ATOM 0 H HIS A 645 -0.738 -12.109 -0.439 1.00 0.22 H new ATOM 0 HA HIS A 645 -2.312 -12.650 1.665 1.00 0.27 H new ATOM 0 HB2 HIS A 645 -0.605 -14.102 2.505 1.00 0.32 H new ATOM 0 HB3 HIS A 645 -0.562 -14.132 0.753 1.00 0.32 H new ATOM 0 HD2 HIS A 645 1.856 -13.654 -0.337 1.00 1.01 H new ATOM 0 HE1 HIS A 645 3.746 -12.236 3.174 1.00 0.55 H new ATOM 0 HE2 HIS A 645 4.130 -12.903 0.735 1.00 0.70 H new ATOM 528 N LYS A 646 -0.024 -10.501 2.640 1.00 0.21 N ATOM 529 CA LYS A 646 0.326 -9.579 3.719 1.00 0.22 C ATOM 530 C LYS A 646 -0.872 -8.748 4.190 1.00 0.19 C ATOM 531 O LYS A 646 -1.091 -8.600 5.390 1.00 0.22 O ATOM 532 CB LYS A 646 1.467 -8.654 3.291 1.00 0.26 C ATOM 533 CG LYS A 646 2.820 -9.346 3.272 1.00 0.38 C ATOM 534 CD LYS A 646 3.967 -8.353 3.175 1.00 0.66 C ATOM 535 CE LYS A 646 4.019 -7.684 1.813 1.00 1.85 C ATOM 536 NZ LYS A 646 5.331 -7.024 1.569 1.00 2.51 N ATOM 0 H LYS A 646 0.562 -10.424 1.809 1.00 0.21 H new ATOM 0 HA LYS A 646 0.652 -10.190 4.560 1.00 0.22 H new ATOM 0 HB2 LYS A 646 1.254 -8.259 2.298 1.00 0.26 H new ATOM 0 HB3 LYS A 646 1.511 -7.802 3.970 1.00 0.26 H new ATOM 0 HG2 LYS A 646 2.934 -9.944 4.176 1.00 0.38 H new ATOM 0 HG3 LYS A 646 2.864 -10.034 2.427 1.00 0.38 H new ATOM 0 HD2 LYS A 646 3.857 -7.594 3.949 1.00 0.66 H new ATOM 0 HD3 LYS A 646 4.910 -8.867 3.364 1.00 0.66 H new ATOM 0 HE2 LYS A 646 3.836 -8.427 1.036 1.00 1.85 H new ATOM 0 HE3 LYS A 646 3.221 -6.944 1.741 1.00 1.85 H new ATOM 0 HZ1 LYS A 646 5.252 -6.387 0.751 1.00 2.51 H new ATOM 0 HZ2 LYS A 646 5.605 -6.476 2.409 1.00 2.51 H new ATOM 0 HZ3 LYS A 646 6.053 -7.747 1.377 1.00 2.51 H new ATOM 550 N ILE A 647 -1.636 -8.205 3.247 1.00 0.16 N ATOM 551 CA ILE A 647 -2.797 -7.374 3.580 1.00 0.14 C ATOM 552 C ILE A 647 -4.127 -8.129 3.485 1.00 0.16 C ATOM 553 O ILE A 647 -4.982 -7.976 4.346 1.00 0.39 O ATOM 554 CB ILE A 647 -2.864 -6.160 2.648 1.00 0.15 C ATOM 555 CG1 ILE A 647 -2.910 -6.648 1.196 1.00 0.19 C ATOM 556 CG2 ILE A 647 -1.678 -5.237 2.901 1.00 0.26 C ATOM 557 CD1 ILE A 647 -2.464 -5.634 0.178 1.00 0.21 C ATOM 0 H ILE A 647 -1.476 -8.323 2.247 1.00 0.16 H new ATOM 0 HA ILE A 647 -2.659 -7.066 4.616 1.00 0.14 H new ATOM 0 HB ILE A 647 -3.768 -5.583 2.846 1.00 0.15 H new ATOM 0 HG12 ILE A 647 -2.282 -7.535 1.105 1.00 0.19 H new ATOM 0 HG13 ILE A 647 -3.930 -6.954 0.962 1.00 0.19 H new ATOM 0 HG21 ILE A 647 -1.737 -4.378 2.233 1.00 0.26 H new ATOM 0 HG22 ILE A 647 -1.698 -4.894 3.935 1.00 0.26 H new ATOM 0 HG23 ILE A 647 -0.750 -5.778 2.716 1.00 0.26 H new ATOM 0 HD11 ILE A 647 -2.530 -6.067 -0.820 1.00 0.21 H new ATOM 0 HD12 ILE A 647 -3.106 -4.755 0.235 1.00 0.21 H new ATOM 0 HD13 ILE A 647 -1.433 -5.345 0.380 1.00 0.21 H new ATOM 569 N VAL A 648 -4.298 -8.904 2.414 1.00 0.22 N ATOM 570 CA VAL A 648 -5.520 -9.676 2.173 1.00 0.21 C ATOM 571 C VAL A 648 -5.999 -10.404 3.420 1.00 0.17 C ATOM 572 O VAL A 648 -7.198 -10.648 3.565 1.00 0.15 O ATOM 573 CB VAL A 648 -5.340 -10.691 1.027 1.00 0.30 C ATOM 574 CG1 VAL A 648 -4.728 -10.024 -0.183 1.00 1.28 C ATOM 575 CG2 VAL A 648 -4.517 -11.880 1.481 1.00 0.89 C ATOM 0 H VAL A 648 -3.592 -9.015 1.686 1.00 0.22 H new ATOM 0 HA VAL A 648 -6.279 -8.948 1.886 1.00 0.21 H new ATOM 0 HB VAL A 648 -6.323 -11.064 0.740 1.00 0.30 H new ATOM 0 HG11 VAL A 648 -4.609 -10.757 -0.981 1.00 1.28 H new ATOM 0 HG12 VAL A 648 -5.380 -9.219 -0.523 1.00 1.28 H new ATOM 0 HG13 VAL A 648 -3.753 -9.614 0.082 1.00 1.28 H new ATOM 0 HG21 VAL A 648 -4.404 -12.582 0.654 1.00 0.89 H new ATOM 0 HG22 VAL A 648 -3.533 -11.539 1.804 1.00 0.89 H new ATOM 0 HG23 VAL A 648 -5.021 -12.375 2.311 1.00 0.89 H new ATOM 585 N PHE A 649 -5.078 -10.774 4.318 1.00 0.20 N ATOM 586 CA PHE A 649 -5.489 -11.432 5.559 1.00 0.23 C ATOM 587 C PHE A 649 -6.490 -10.529 6.290 1.00 0.22 C ATOM 588 O PHE A 649 -7.097 -10.912 7.290 1.00 0.30 O ATOM 589 CB PHE A 649 -4.276 -11.726 6.450 1.00 0.29 C ATOM 590 CG PHE A 649 -3.918 -10.607 7.388 1.00 1.30 C ATOM 591 CD1 PHE A 649 -3.492 -9.385 6.894 1.00 2.32 C ATOM 592 CD2 PHE A 649 -4.007 -10.777 8.759 1.00 1.62 C ATOM 593 CE1 PHE A 649 -3.161 -8.353 7.750 1.00 3.53 C ATOM 594 CE2 PHE A 649 -3.677 -9.749 9.621 1.00 2.80 C ATOM 595 CZ PHE A 649 -3.258 -8.542 9.126 1.00 3.74 C ATOM 0 H PHE A 649 -4.073 -10.634 4.213 1.00 0.20 H new ATOM 0 HA PHE A 649 -5.961 -12.386 5.323 1.00 0.23 H new ATOM 0 HB2 PHE A 649 -4.476 -12.625 7.033 1.00 0.29 H new ATOM 0 HB3 PHE A 649 -3.417 -11.943 5.816 1.00 0.29 H new ATOM 0 HD1 PHE A 649 -3.418 -9.238 5.827 1.00 2.32 H new ATOM 0 HD2 PHE A 649 -4.338 -11.724 9.159 1.00 1.62 H new ATOM 0 HE1 PHE A 649 -2.829 -7.405 7.354 1.00 3.53 H new ATOM 0 HE2 PHE A 649 -3.750 -9.897 10.688 1.00 2.80 H new ATOM 0 HZ PHE A 649 -3.004 -7.739 9.802 1.00 3.74 H new ATOM 605 N ASP A 650 -6.636 -9.321 5.750 1.00 0.24 N ATOM 606 CA ASP A 650 -7.538 -8.303 6.265 1.00 0.32 C ATOM 607 C ASP A 650 -8.648 -8.034 5.250 1.00 0.31 C ATOM 608 O ASP A 650 -8.455 -8.239 4.051 1.00 0.25 O ATOM 609 CB ASP A 650 -6.760 -7.007 6.503 1.00 0.37 C ATOM 610 CG ASP A 650 -6.806 -6.553 7.948 1.00 0.55 C ATOM 611 OD1 ASP A 650 -6.036 -7.097 8.766 1.00 0.65 O ATOM 612 OD2 ASP A 650 -7.611 -5.651 8.262 1.00 0.68 O ATOM 0 H ASP A 650 -6.118 -9.020 4.925 1.00 0.24 H new ATOM 0 HA ASP A 650 -7.974 -8.653 7.201 1.00 0.32 H new ATOM 0 HB2 ASP A 650 -5.722 -7.152 6.205 1.00 0.37 H new ATOM 0 HB3 ASP A 650 -7.168 -6.221 5.867 1.00 0.37 H new ATOM 617 N PRO A 651 -9.825 -7.569 5.705 1.00 0.40 N ATOM 618 CA PRO A 651 -10.939 -7.268 4.812 1.00 0.44 C ATOM 619 C PRO A 651 -10.815 -5.887 4.183 1.00 0.45 C ATOM 620 O PRO A 651 -11.618 -5.509 3.331 1.00 0.51 O ATOM 621 CB PRO A 651 -12.145 -7.334 5.741 1.00 0.55 C ATOM 622 CG PRO A 651 -11.619 -6.884 7.061 1.00 0.67 C ATOM 623 CD PRO A 651 -10.172 -7.314 7.117 1.00 0.50 C ATOM 0 HA PRO A 651 -10.995 -7.955 3.967 1.00 0.44 H new ATOM 0 HB2 PRO A 651 -12.951 -6.688 5.393 1.00 0.55 H new ATOM 0 HB3 PRO A 651 -12.549 -8.345 5.797 1.00 0.55 H new ATOM 0 HG2 PRO A 651 -11.706 -5.802 7.165 1.00 0.67 H new ATOM 0 HG3 PRO A 651 -12.188 -7.329 7.877 1.00 0.67 H new ATOM 0 HD2 PRO A 651 -9.541 -6.538 7.550 1.00 0.50 H new ATOM 0 HD3 PRO A 651 -10.044 -8.207 7.728 1.00 0.50 H new ATOM 631 N ARG A 652 -9.804 -5.136 4.609 1.00 0.47 N ATOM 632 CA ARG A 652 -9.572 -3.808 4.067 1.00 0.52 C ATOM 633 C ARG A 652 -8.989 -3.922 2.669 1.00 0.38 C ATOM 634 O ARG A 652 -9.020 -2.969 1.893 1.00 0.34 O ATOM 635 CB ARG A 652 -8.612 -3.009 4.947 1.00 0.70 C ATOM 636 CG ARG A 652 -8.977 -2.987 6.418 1.00 0.61 C ATOM 637 CD ARG A 652 -8.052 -2.059 7.189 1.00 0.62 C ATOM 638 NE ARG A 652 -7.861 -2.495 8.568 1.00 1.22 N ATOM 639 CZ ARG A 652 -7.397 -1.709 9.535 1.00 1.42 C ATOM 640 NH1 ARG A 652 -7.078 -0.448 9.273 1.00 1.26 N ATOM 641 NH2 ARG A 652 -7.252 -2.183 10.765 1.00 2.28 N ATOM 0 H ARG A 652 -9.137 -5.425 5.324 1.00 0.47 H new ATOM 0 HA ARG A 652 -10.528 -3.285 4.035 1.00 0.52 H new ATOM 0 HB2 ARG A 652 -7.610 -3.425 4.841 1.00 0.70 H new ATOM 0 HB3 ARG A 652 -8.572 -1.983 4.580 1.00 0.70 H new ATOM 0 HG2 ARG A 652 -10.010 -2.659 6.536 1.00 0.61 H new ATOM 0 HG3 ARG A 652 -8.913 -3.995 6.828 1.00 0.61 H new ATOM 0 HD2 ARG A 652 -7.086 -2.012 6.687 1.00 0.62 H new ATOM 0 HD3 ARG A 652 -8.464 -1.050 7.182 1.00 0.62 H new ATOM 0 HE ARG A 652 -8.097 -3.459 8.804 1.00 1.22 H new ATOM 0 HH11 ARG A 652 -7.189 -0.080 8.328 1.00 1.26 H new ATOM 0 HH12 ARG A 652 -6.722 0.153 10.016 1.00 1.26 H new ATOM 0 HH21 ARG A 652 -7.496 -3.152 10.970 1.00 2.28 H new ATOM 0 HH22 ARG A 652 -6.896 -1.579 11.506 1.00 2.28 H new ATOM 655 N TYR A 653 -8.455 -5.098 2.353 1.00 0.34 N ATOM 656 CA TYR A 653 -7.860 -5.330 1.055 1.00 0.24 C ATOM 657 C TYR A 653 -8.940 -5.302 -0.021 1.00 0.19 C ATOM 658 O TYR A 653 -8.659 -5.119 -1.205 1.00 0.20 O ATOM 659 CB TYR A 653 -7.108 -6.668 1.049 1.00 0.22 C ATOM 660 CG TYR A 653 -6.843 -7.230 -0.331 1.00 0.23 C ATOM 661 CD1 TYR A 653 -5.757 -6.789 -1.070 1.00 0.27 C ATOM 662 CD2 TYR A 653 -7.671 -8.195 -0.893 1.00 0.28 C ATOM 663 CE1 TYR A 653 -5.499 -7.289 -2.329 1.00 0.34 C ATOM 664 CE2 TYR A 653 -7.420 -8.699 -2.153 1.00 0.35 C ATOM 665 CZ TYR A 653 -6.382 -8.278 -2.863 1.00 0.37 C ATOM 666 OH TYR A 653 -6.079 -8.746 -4.123 1.00 0.48 O ATOM 0 H TYR A 653 -8.425 -5.900 2.982 1.00 0.34 H new ATOM 0 HA TYR A 653 -7.141 -4.539 0.841 1.00 0.24 H new ATOM 0 HB2 TYR A 653 -6.156 -6.538 1.564 1.00 0.22 H new ATOM 0 HB3 TYR A 653 -7.683 -7.397 1.621 1.00 0.22 H new ATOM 0 HD1 TYR A 653 -5.101 -6.040 -0.652 1.00 0.27 H new ATOM 0 HD2 TYR A 653 -8.523 -8.555 -0.336 1.00 0.28 H new ATOM 0 HE1 TYR A 653 -4.650 -6.941 -2.898 1.00 0.34 H new ATOM 0 HE2 TYR A 653 -8.079 -9.448 -2.567 1.00 0.35 H new ATOM 0 HH TYR A 653 -6.742 -9.416 -4.391 1.00 0.48 H new ATOM 676 N LEU A 654 -10.183 -5.471 0.418 1.00 0.23 N ATOM 677 CA LEU A 654 -11.326 -5.469 -0.482 1.00 0.26 C ATOM 678 C LEU A 654 -12.105 -4.164 -0.358 1.00 0.28 C ATOM 679 O LEU A 654 -13.334 -4.151 -0.426 1.00 0.38 O ATOM 680 CB LEU A 654 -12.238 -6.652 -0.160 1.00 0.34 C ATOM 681 CG LEU A 654 -11.523 -7.996 -0.015 1.00 0.39 C ATOM 682 CD1 LEU A 654 -12.491 -9.063 0.474 1.00 0.46 C ATOM 683 CD2 LEU A 654 -10.888 -8.407 -1.335 1.00 0.40 C ATOM 0 H LEU A 654 -10.423 -5.612 1.399 1.00 0.23 H new ATOM 0 HA LEU A 654 -10.964 -5.559 -1.506 1.00 0.26 H new ATOM 0 HB2 LEU A 654 -12.771 -6.439 0.766 1.00 0.34 H new ATOM 0 HB3 LEU A 654 -12.987 -6.739 -0.947 1.00 0.34 H new ATOM 0 HG LEU A 654 -10.730 -7.889 0.725 1.00 0.39 H new ATOM 0 HD11 LEU A 654 -11.966 -10.013 0.572 1.00 0.46 H new ATOM 0 HD12 LEU A 654 -12.896 -8.771 1.443 1.00 0.46 H new ATOM 0 HD13 LEU A 654 -13.306 -9.171 -0.242 1.00 0.46 H new ATOM 0 HD21 LEU A 654 -10.384 -9.366 -1.213 1.00 0.40 H new ATOM 0 HD22 LEU A 654 -11.661 -8.498 -2.098 1.00 0.40 H new ATOM 0 HD23 LEU A 654 -10.164 -7.652 -1.641 1.00 0.40 H new ATOM 695 N LEU A 655 -11.378 -3.068 -0.176 1.00 0.24 N ATOM 696 CA LEU A 655 -11.995 -1.756 -0.031 1.00 0.27 C ATOM 697 C LEU A 655 -12.236 -1.085 -1.378 1.00 0.23 C ATOM 698 O LEU A 655 -13.358 -1.078 -1.885 1.00 0.27 O ATOM 699 CB LEU A 655 -11.124 -0.860 0.846 1.00 0.30 C ATOM 700 CG LEU A 655 -11.236 -1.121 2.347 1.00 0.39 C ATOM 701 CD1 LEU A 655 -10.212 -0.300 3.110 1.00 0.43 C ATOM 702 CD2 LEU A 655 -12.641 -0.808 2.833 1.00 0.43 C ATOM 0 H LEU A 655 -10.359 -3.062 -0.125 1.00 0.24 H new ATOM 0 HA LEU A 655 -12.965 -1.903 0.444 1.00 0.27 H new ATOM 0 HB2 LEU A 655 -10.083 -0.986 0.547 1.00 0.30 H new ATOM 0 HB3 LEU A 655 -11.388 0.180 0.652 1.00 0.30 H new ATOM 0 HG LEU A 655 -11.033 -2.176 2.531 1.00 0.39 H new ATOM 0 HD11 LEU A 655 -10.308 -0.500 4.177 1.00 0.43 H new ATOM 0 HD12 LEU A 655 -9.209 -0.570 2.779 1.00 0.43 H new ATOM 0 HD13 LEU A 655 -10.383 0.760 2.923 1.00 0.43 H new ATOM 0 HD21 LEU A 655 -12.706 -0.999 3.904 1.00 0.43 H new ATOM 0 HD22 LEU A 655 -12.869 0.240 2.636 1.00 0.43 H new ATOM 0 HD23 LEU A 655 -13.357 -1.440 2.308 1.00 0.43 H new ATOM 714 N LEU A 656 -11.179 -0.521 -1.956 1.00 0.17 N ATOM 715 CA LEU A 656 -11.295 0.172 -3.235 1.00 0.16 C ATOM 716 C LEU A 656 -11.551 -0.801 -4.378 1.00 0.18 C ATOM 717 O LEU A 656 -11.524 -2.019 -4.200 1.00 0.31 O ATOM 718 CB LEU A 656 -10.037 1.002 -3.534 1.00 0.16 C ATOM 719 CG LEU A 656 -9.886 2.299 -2.738 1.00 0.19 C ATOM 720 CD1 LEU A 656 -11.163 3.114 -2.799 1.00 0.22 C ATOM 721 CD2 LEU A 656 -9.501 2.010 -1.298 1.00 0.19 C ATOM 0 H LEU A 656 -10.238 -0.530 -1.562 1.00 0.17 H new ATOM 0 HA LEU A 656 -12.150 0.844 -3.154 1.00 0.16 H new ATOM 0 HB2 LEU A 656 -9.162 0.380 -3.346 1.00 0.16 H new ATOM 0 HB3 LEU A 656 -10.032 1.248 -4.596 1.00 0.16 H new ATOM 0 HG LEU A 656 -9.084 2.883 -3.190 1.00 0.19 H new ATOM 0 HD11 LEU A 656 -11.036 4.033 -2.227 1.00 0.22 H new ATOM 0 HD12 LEU A 656 -11.388 3.361 -3.837 1.00 0.22 H new ATOM 0 HD13 LEU A 656 -11.985 2.535 -2.378 1.00 0.22 H new ATOM 0 HD21 LEU A 656 -9.400 2.949 -0.753 1.00 0.19 H new ATOM 0 HD22 LEU A 656 -10.274 1.400 -0.830 1.00 0.19 H new ATOM 0 HD23 LEU A 656 -8.553 1.473 -1.276 1.00 0.19 H new ATOM 733 N ASN A 657 -11.803 -0.238 -5.554 1.00 0.19 N ATOM 734 CA ASN A 657 -12.065 -1.022 -6.753 1.00 0.20 C ATOM 735 C ASN A 657 -10.757 -1.312 -7.489 1.00 0.19 C ATOM 736 O ASN A 657 -9.737 -0.695 -7.194 1.00 0.18 O ATOM 737 CB ASN A 657 -13.034 -0.258 -7.662 1.00 0.25 C ATOM 738 CG ASN A 657 -13.505 1.041 -7.037 1.00 0.67 C ATOM 739 OD1 ASN A 657 -12.958 2.109 -7.311 1.00 1.76 O ATOM 740 ND2 ASN A 657 -14.517 0.953 -6.182 1.00 0.48 N ATOM 0 H ASN A 657 -11.831 0.771 -5.702 1.00 0.19 H new ATOM 0 HA ASN A 657 -12.518 -1.973 -6.471 1.00 0.20 H new ATOM 0 HB2 ASN A 657 -12.546 -0.045 -8.613 1.00 0.25 H new ATOM 0 HB3 ASN A 657 -13.897 -0.887 -7.881 1.00 0.25 H new ATOM 0 HD21 ASN A 657 -14.871 1.792 -5.723 1.00 0.48 H new ATOM 0 HD22 ASN A 657 -14.941 0.046 -5.985 1.00 0.48 H new ATOM 747 N PRO A 658 -10.761 -2.244 -8.464 1.00 0.23 N ATOM 748 CA PRO A 658 -9.554 -2.604 -9.230 1.00 0.27 C ATOM 749 C PRO A 658 -8.840 -1.391 -9.824 1.00 0.26 C ATOM 750 O PRO A 658 -7.743 -1.514 -10.367 1.00 0.30 O ATOM 751 CB PRO A 658 -10.094 -3.503 -10.353 1.00 0.31 C ATOM 752 CG PRO A 658 -11.565 -3.267 -10.355 1.00 0.48 C ATOM 753 CD PRO A 658 -11.923 -3.015 -8.924 1.00 0.27 C ATOM 0 HA PRO A 658 -8.810 -3.084 -8.595 1.00 0.27 H new ATOM 0 HB2 PRO A 658 -9.651 -3.244 -11.315 1.00 0.31 H new ATOM 0 HB3 PRO A 658 -9.862 -4.552 -10.167 1.00 0.31 H new ATOM 0 HG2 PRO A 658 -11.826 -2.415 -10.982 1.00 0.48 H new ATOM 0 HG3 PRO A 658 -12.102 -4.130 -10.749 1.00 0.48 H new ATOM 0 HD2 PRO A 658 -12.852 -2.454 -8.826 1.00 0.27 H new ATOM 0 HD3 PRO A 658 -12.049 -3.941 -8.363 1.00 0.27 H new ATOM 761 N LYS A 659 -9.466 -0.223 -9.715 1.00 0.24 N ATOM 762 CA LYS A 659 -8.890 1.007 -10.237 1.00 0.26 C ATOM 763 C LYS A 659 -8.221 1.796 -9.119 1.00 0.24 C ATOM 764 O LYS A 659 -7.010 2.033 -9.141 1.00 0.25 O ATOM 765 CB LYS A 659 -9.975 1.859 -10.901 1.00 0.29 C ATOM 766 CG LYS A 659 -9.481 3.216 -11.373 1.00 1.19 C ATOM 767 CD LYS A 659 -8.451 3.081 -12.483 1.00 1.90 C ATOM 768 CE LYS A 659 -7.483 4.251 -12.485 1.00 2.45 C ATOM 769 NZ LYS A 659 -8.181 5.553 -12.671 1.00 2.98 N ATOM 0 H LYS A 659 -10.375 -0.105 -9.268 1.00 0.24 H new ATOM 0 HA LYS A 659 -8.138 0.748 -10.982 1.00 0.26 H new ATOM 0 HB2 LYS A 659 -10.382 1.314 -11.753 1.00 0.29 H new ATOM 0 HB3 LYS A 659 -10.793 2.005 -10.195 1.00 0.29 H new ATOM 0 HG2 LYS A 659 -10.325 3.808 -11.729 1.00 1.19 H new ATOM 0 HG3 LYS A 659 -9.044 3.757 -10.534 1.00 1.19 H new ATOM 0 HD2 LYS A 659 -7.899 2.150 -12.358 1.00 1.90 H new ATOM 0 HD3 LYS A 659 -8.957 3.024 -13.447 1.00 1.90 H new ATOM 0 HE2 LYS A 659 -6.931 4.267 -11.545 1.00 2.45 H new ATOM 0 HE3 LYS A 659 -6.752 4.115 -13.282 1.00 2.45 H new ATOM 0 HZ1 LYS A 659 -7.478 6.315 -12.751 1.00 2.98 H new ATOM 0 HZ2 LYS A 659 -8.755 5.519 -13.538 1.00 2.98 H new ATOM 0 HZ3 LYS A 659 -8.798 5.736 -11.854 1.00 2.98 H new ATOM 783 N GLU A 660 -9.021 2.199 -8.138 1.00 0.23 N ATOM 784 CA GLU A 660 -8.517 2.960 -7.006 1.00 0.21 C ATOM 785 C GLU A 660 -7.475 2.157 -6.234 1.00 0.21 C ATOM 786 O GLU A 660 -6.626 2.721 -5.551 1.00 0.21 O ATOM 787 CB GLU A 660 -9.668 3.364 -6.082 1.00 0.23 C ATOM 788 CG GLU A 660 -10.683 4.285 -6.741 1.00 0.26 C ATOM 789 CD GLU A 660 -10.069 5.589 -7.213 1.00 1.11 C ATOM 790 OE1 GLU A 660 -10.003 6.541 -6.406 1.00 1.61 O ATOM 791 OE2 GLU A 660 -9.654 5.660 -8.388 1.00 1.47 O ATOM 0 H GLU A 660 -10.023 2.010 -8.106 1.00 0.23 H new ATOM 0 HA GLU A 660 -8.040 3.863 -7.387 1.00 0.21 H new ATOM 0 HB2 GLU A 660 -10.177 2.465 -5.735 1.00 0.23 H new ATOM 0 HB3 GLU A 660 -9.259 3.859 -5.201 1.00 0.23 H new ATOM 0 HG2 GLU A 660 -11.135 3.773 -7.590 1.00 0.26 H new ATOM 0 HG3 GLU A 660 -11.485 4.500 -6.035 1.00 0.26 H new ATOM 798 N ARG A 661 -7.540 0.835 -6.345 1.00 0.23 N ATOM 799 CA ARG A 661 -6.585 -0.026 -5.653 1.00 0.25 C ATOM 800 C ARG A 661 -5.234 -0.016 -6.359 1.00 0.23 C ATOM 801 O ARG A 661 -4.183 -0.036 -5.715 1.00 0.28 O ATOM 802 CB ARG A 661 -7.117 -1.457 -5.561 1.00 0.31 C ATOM 803 CG ARG A 661 -8.367 -1.577 -4.710 1.00 0.89 C ATOM 804 CD ARG A 661 -8.479 -2.937 -4.054 1.00 0.68 C ATOM 805 NE ARG A 661 -8.193 -4.022 -4.987 1.00 1.40 N ATOM 806 CZ ARG A 661 -7.183 -4.871 -4.837 1.00 1.87 C ATOM 807 NH1 ARG A 661 -6.368 -4.755 -3.800 1.00 2.10 N ATOM 808 NH2 ARG A 661 -6.987 -5.835 -5.726 1.00 2.77 N ATOM 0 H ARG A 661 -8.236 0.339 -6.901 1.00 0.23 H new ATOM 0 HA ARG A 661 -6.452 0.365 -4.644 1.00 0.25 H new ATOM 0 HB2 ARG A 661 -7.332 -1.823 -6.565 1.00 0.31 H new ATOM 0 HB3 ARG A 661 -6.341 -2.100 -5.147 1.00 0.31 H new ATOM 0 HG2 ARG A 661 -8.358 -0.804 -3.942 1.00 0.89 H new ATOM 0 HG3 ARG A 661 -9.246 -1.400 -5.330 1.00 0.89 H new ATOM 0 HD2 ARG A 661 -7.788 -2.991 -3.213 1.00 0.68 H new ATOM 0 HD3 ARG A 661 -9.483 -3.062 -3.650 1.00 0.68 H new ATOM 0 HE ARG A 661 -8.802 -4.134 -5.798 1.00 1.40 H new ATOM 0 HH11 ARG A 661 -6.516 -4.013 -3.116 1.00 2.10 H new ATOM 0 HH12 ARG A 661 -5.592 -5.407 -3.685 1.00 2.10 H new ATOM 0 HH21 ARG A 661 -7.612 -5.925 -6.527 1.00 2.77 H new ATOM 0 HH22 ARG A 661 -6.211 -6.486 -5.609 1.00 2.77 H new ATOM 822 N LYS A 662 -5.271 0.024 -7.687 1.00 0.21 N ATOM 823 CA LYS A 662 -4.053 0.038 -8.484 1.00 0.25 C ATOM 824 C LYS A 662 -3.230 1.291 -8.198 1.00 0.24 C ATOM 825 O LYS A 662 -2.009 1.222 -8.058 1.00 0.31 O ATOM 826 CB LYS A 662 -4.394 -0.041 -9.975 1.00 0.28 C ATOM 827 CG LYS A 662 -3.177 -0.021 -10.888 1.00 0.74 C ATOM 828 CD LYS A 662 -2.801 1.396 -11.289 1.00 1.40 C ATOM 829 CE LYS A 662 -1.317 1.657 -11.085 1.00 1.78 C ATOM 830 NZ LYS A 662 -0.927 3.025 -11.522 1.00 2.56 N ATOM 0 H LYS A 662 -6.132 0.047 -8.233 1.00 0.21 H new ATOM 0 HA LYS A 662 -3.457 -0.833 -8.211 1.00 0.25 H new ATOM 0 HB2 LYS A 662 -4.960 -0.954 -10.160 1.00 0.28 H new ATOM 0 HB3 LYS A 662 -5.044 0.795 -10.234 1.00 0.28 H new ATOM 0 HG2 LYS A 662 -2.334 -0.492 -10.382 1.00 0.74 H new ATOM 0 HG3 LYS A 662 -3.382 -0.610 -11.782 1.00 0.74 H new ATOM 0 HD2 LYS A 662 -3.060 1.560 -12.335 1.00 1.40 H new ATOM 0 HD3 LYS A 662 -3.381 2.108 -10.701 1.00 1.40 H new ATOM 0 HE2 LYS A 662 -1.067 1.528 -10.032 1.00 1.78 H new ATOM 0 HE3 LYS A 662 -0.739 0.920 -11.642 1.00 1.78 H new ATOM 0 HZ1 LYS A 662 0.092 3.162 -11.366 1.00 2.56 H new ATOM 0 HZ2 LYS A 662 -1.141 3.141 -12.533 1.00 2.56 H new ATOM 0 HZ3 LYS A 662 -1.459 3.730 -10.973 1.00 2.56 H new ATOM 844 N GLN A 663 -3.904 2.434 -8.105 1.00 0.21 N ATOM 845 CA GLN A 663 -3.230 3.696 -7.844 1.00 0.23 C ATOM 846 C GLN A 663 -2.607 3.707 -6.455 1.00 0.16 C ATOM 847 O GLN A 663 -1.457 4.091 -6.302 1.00 0.21 O ATOM 848 CB GLN A 663 -4.199 4.871 -7.999 1.00 0.33 C ATOM 849 CG GLN A 663 -5.538 4.642 -7.324 1.00 0.62 C ATOM 850 CD GLN A 663 -6.405 5.884 -7.278 1.00 0.57 C ATOM 851 OE1 GLN A 663 -7.278 5.952 -6.279 1.00 1.12 O flip ATOM 852 NE2 GLN A 663 -6.298 6.765 -8.131 1.00 0.48 N flip ATOM 0 H GLN A 663 -4.916 2.509 -8.207 1.00 0.21 H new ATOM 0 HA GLN A 663 -2.431 3.804 -8.578 1.00 0.23 H new ATOM 0 HB2 GLN A 663 -3.740 5.768 -7.583 1.00 0.33 H new ATOM 0 HB3 GLN A 663 -4.363 5.059 -9.060 1.00 0.33 H new ATOM 0 HG2 GLN A 663 -6.073 3.853 -7.852 1.00 0.62 H new ATOM 0 HG3 GLN A 663 -5.369 4.287 -6.307 1.00 0.62 H new ATOM 0 HE21 GLN A 663 -5.613 6.669 -8.880 1.00 0.48 H new ATOM 0 HE22 GLN A 663 -6.895 7.591 -8.089 1.00 0.48 H new ATOM 861 N VAL A 664 -3.361 3.275 -5.447 1.00 0.15 N ATOM 862 CA VAL A 664 -2.849 3.257 -4.077 1.00 0.13 C ATOM 863 C VAL A 664 -1.594 2.392 -3.965 1.00 0.11 C ATOM 864 O VAL A 664 -0.730 2.651 -3.129 1.00 0.16 O ATOM 865 CB VAL A 664 -3.902 2.757 -3.068 1.00 0.19 C ATOM 866 CG1 VAL A 664 -3.391 2.913 -1.644 1.00 0.35 C ATOM 867 CG2 VAL A 664 -5.205 3.512 -3.239 1.00 0.16 C ATOM 0 H VAL A 664 -4.318 2.936 -5.549 1.00 0.15 H new ATOM 0 HA VAL A 664 -2.600 4.289 -3.831 1.00 0.13 H new ATOM 0 HB VAL A 664 -4.084 1.700 -3.261 1.00 0.19 H new ATOM 0 HG11 VAL A 664 -4.147 2.555 -0.945 1.00 0.35 H new ATOM 0 HG12 VAL A 664 -2.477 2.332 -1.520 1.00 0.35 H new ATOM 0 HG13 VAL A 664 -3.182 3.964 -1.446 1.00 0.35 H new ATOM 0 HG21 VAL A 664 -5.936 3.145 -2.518 1.00 0.16 H new ATOM 0 HG22 VAL A 664 -5.034 4.576 -3.073 1.00 0.16 H new ATOM 0 HG23 VAL A 664 -5.584 3.359 -4.249 1.00 0.16 H new ATOM 877 N PHE A 665 -1.494 1.367 -4.809 1.00 0.17 N ATOM 878 CA PHE A 665 -0.334 0.480 -4.785 1.00 0.19 C ATOM 879 C PHE A 665 0.889 1.147 -5.407 1.00 0.17 C ATOM 880 O PHE A 665 1.918 1.302 -4.753 1.00 0.20 O ATOM 881 CB PHE A 665 -0.633 -0.831 -5.519 1.00 0.26 C ATOM 882 CG PHE A 665 0.524 -1.796 -5.521 1.00 0.34 C ATOM 883 CD1 PHE A 665 1.135 -2.174 -4.334 1.00 0.44 C ATOM 884 CD2 PHE A 665 1.004 -2.322 -6.710 1.00 0.48 C ATOM 885 CE1 PHE A 665 2.198 -3.057 -4.335 1.00 0.61 C ATOM 886 CE2 PHE A 665 2.067 -3.206 -6.716 1.00 0.65 C ATOM 887 CZ PHE A 665 2.658 -3.580 -5.519 1.00 0.71 C ATOM 0 H PHE A 665 -2.195 1.132 -5.511 1.00 0.17 H new ATOM 0 HA PHE A 665 -0.117 0.261 -3.739 1.00 0.19 H new ATOM 0 HB2 PHE A 665 -1.495 -1.310 -5.054 1.00 0.26 H new ATOM 0 HB3 PHE A 665 -0.910 -0.606 -6.549 1.00 0.26 H new ATOM 0 HD1 PHE A 665 0.775 -1.773 -3.398 1.00 0.44 H new ATOM 0 HD2 PHE A 665 0.542 -2.038 -7.644 1.00 0.48 H new ATOM 0 HE1 PHE A 665 2.668 -3.336 -3.404 1.00 0.61 H new ATOM 0 HE2 PHE A 665 2.436 -3.604 -7.650 1.00 0.65 H new ATOM 0 HZ PHE A 665 3.479 -4.282 -5.517 1.00 0.71 H new ATOM 897 N ASP A 666 0.768 1.542 -6.669 1.00 0.19 N ATOM 898 CA ASP A 666 1.872 2.178 -7.384 1.00 0.19 C ATOM 899 C ASP A 666 2.281 3.487 -6.718 1.00 0.18 C ATOM 900 O ASP A 666 3.454 3.853 -6.712 1.00 0.29 O ATOM 901 CB ASP A 666 1.476 2.443 -8.836 1.00 0.22 C ATOM 902 CG ASP A 666 2.621 3.010 -9.652 1.00 0.91 C ATOM 903 OD1 ASP A 666 2.790 4.249 -9.656 1.00 1.85 O ATOM 904 OD2 ASP A 666 3.350 2.219 -10.285 1.00 0.98 O ATOM 0 H ASP A 666 -0.084 1.434 -7.220 1.00 0.19 H new ATOM 0 HA ASP A 666 2.723 1.498 -7.357 1.00 0.19 H new ATOM 0 HB2 ASP A 666 1.133 1.514 -9.292 1.00 0.22 H new ATOM 0 HB3 ASP A 666 0.637 3.138 -8.860 1.00 0.22 H new ATOM 909 N GLN A 667 1.303 4.179 -6.151 1.00 0.16 N ATOM 910 CA GLN A 667 1.540 5.456 -5.494 1.00 0.14 C ATOM 911 C GLN A 667 2.242 5.275 -4.157 1.00 0.13 C ATOM 912 O GLN A 667 3.067 6.097 -3.769 1.00 0.15 O ATOM 913 CB GLN A 667 0.217 6.195 -5.295 1.00 0.15 C ATOM 914 CG GLN A 667 -0.199 7.016 -6.499 1.00 0.20 C ATOM 915 CD GLN A 667 0.619 8.282 -6.654 1.00 0.29 C ATOM 916 OE1 GLN A 667 1.649 8.290 -7.329 1.00 1.05 O ATOM 917 NE2 GLN A 667 0.166 9.360 -6.025 1.00 1.16 N ATOM 0 H GLN A 667 0.330 3.874 -6.133 1.00 0.16 H new ATOM 0 HA GLN A 667 2.193 6.047 -6.137 1.00 0.14 H new ATOM 0 HB2 GLN A 667 -0.566 5.470 -5.070 1.00 0.15 H new ATOM 0 HB3 GLN A 667 0.302 6.851 -4.429 1.00 0.15 H new ATOM 0 HG2 GLN A 667 -0.098 6.410 -7.399 1.00 0.20 H new ATOM 0 HG3 GLN A 667 -1.253 7.278 -6.408 1.00 0.20 H new ATOM 0 HE21 GLN A 667 -0.692 9.307 -5.477 1.00 1.16 H new ATOM 0 HE22 GLN A 667 0.676 10.241 -6.090 1.00 1.16 H new ATOM 926 N TYR A 668 1.917 4.193 -3.457 1.00 0.13 N ATOM 927 CA TYR A 668 2.516 3.918 -2.165 1.00 0.14 C ATOM 928 C TYR A 668 3.943 3.425 -2.341 1.00 0.14 C ATOM 929 O TYR A 668 4.879 3.976 -1.766 1.00 0.17 O ATOM 930 CB TYR A 668 1.687 2.872 -1.422 1.00 0.17 C ATOM 931 CG TYR A 668 2.337 2.368 -0.160 1.00 0.20 C ATOM 932 CD1 TYR A 668 2.245 3.081 1.025 1.00 0.35 C ATOM 933 CD2 TYR A 668 3.048 1.177 -0.160 1.00 0.27 C ATOM 934 CE1 TYR A 668 2.845 2.620 2.180 1.00 0.39 C ATOM 935 CE2 TYR A 668 3.650 0.709 0.988 1.00 0.30 C ATOM 936 CZ TYR A 668 3.547 1.434 2.157 1.00 0.30 C ATOM 937 OH TYR A 668 4.149 0.970 3.304 1.00 0.36 O ATOM 0 H TYR A 668 1.241 3.495 -3.767 1.00 0.13 H new ATOM 0 HA TYR A 668 2.535 4.838 -1.581 1.00 0.14 H new ATOM 0 HB2 TYR A 668 0.716 3.300 -1.174 1.00 0.17 H new ATOM 0 HB3 TYR A 668 1.503 2.028 -2.087 1.00 0.17 H new ATOM 0 HD1 TYR A 668 1.696 4.011 1.045 1.00 0.35 H new ATOM 0 HD2 TYR A 668 3.131 0.608 -1.074 1.00 0.27 H new ATOM 0 HE1 TYR A 668 2.765 3.186 3.097 1.00 0.39 H new ATOM 0 HE2 TYR A 668 4.200 -0.221 0.972 1.00 0.30 H new ATOM 0 HH TYR A 668 4.601 0.121 3.116 1.00 0.36 H new ATOM 947 N VAL A 669 4.097 2.385 -3.147 1.00 0.14 N ATOM 948 CA VAL A 669 5.402 1.802 -3.411 1.00 0.16 C ATOM 949 C VAL A 669 6.369 2.833 -3.973 1.00 0.16 C ATOM 950 O VAL A 669 7.571 2.767 -3.731 1.00 0.21 O ATOM 951 CB VAL A 669 5.297 0.640 -4.412 1.00 0.18 C ATOM 952 CG1 VAL A 669 4.324 -0.414 -3.907 1.00 0.22 C ATOM 953 CG2 VAL A 669 4.884 1.154 -5.786 1.00 0.18 C ATOM 0 H VAL A 669 3.327 1.925 -3.633 1.00 0.14 H new ATOM 0 HA VAL A 669 5.778 1.434 -2.456 1.00 0.16 H new ATOM 0 HB VAL A 669 6.278 0.174 -4.507 1.00 0.18 H new ATOM 0 HG11 VAL A 669 4.263 -1.228 -4.629 1.00 0.22 H new ATOM 0 HG12 VAL A 669 4.673 -0.803 -2.950 1.00 0.22 H new ATOM 0 HG13 VAL A 669 3.338 0.032 -3.780 1.00 0.22 H new ATOM 0 HG21 VAL A 669 4.815 0.318 -6.482 1.00 0.18 H new ATOM 0 HG22 VAL A 669 3.915 1.647 -5.714 1.00 0.18 H new ATOM 0 HG23 VAL A 669 5.627 1.865 -6.147 1.00 0.18 H new ATOM 963 N LYS A 670 5.836 3.784 -4.726 1.00 0.15 N ATOM 964 CA LYS A 670 6.657 4.812 -5.342 1.00 0.17 C ATOM 965 C LYS A 670 7.208 5.796 -4.313 1.00 0.18 C ATOM 966 O LYS A 670 8.423 5.905 -4.139 1.00 0.23 O ATOM 967 CB LYS A 670 5.850 5.559 -6.402 1.00 0.20 C ATOM 968 CG LYS A 670 6.702 6.434 -7.299 1.00 0.73 C ATOM 969 CD LYS A 670 5.874 7.467 -8.027 1.00 1.01 C ATOM 970 CE LYS A 670 5.634 8.701 -7.172 1.00 1.79 C ATOM 971 NZ LYS A 670 4.728 8.420 -6.024 1.00 2.41 N ATOM 0 H LYS A 670 4.839 3.864 -4.924 1.00 0.15 H new ATOM 0 HA LYS A 670 7.508 4.317 -5.811 1.00 0.17 H new ATOM 0 HB2 LYS A 670 5.313 4.836 -7.016 1.00 0.20 H new ATOM 0 HB3 LYS A 670 5.100 6.178 -5.909 1.00 0.20 H new ATOM 0 HG2 LYS A 670 7.464 6.935 -6.701 1.00 0.73 H new ATOM 0 HG3 LYS A 670 7.225 5.811 -8.024 1.00 0.73 H new ATOM 0 HD2 LYS A 670 6.380 7.756 -8.948 1.00 1.01 H new ATOM 0 HD3 LYS A 670 4.917 7.031 -8.313 1.00 1.01 H new ATOM 0 HE2 LYS A 670 6.588 9.073 -6.798 1.00 1.79 H new ATOM 0 HE3 LYS A 670 5.203 9.490 -7.788 1.00 1.79 H new ATOM 0 HZ1 LYS A 670 4.220 9.289 -5.762 1.00 2.41 H new ATOM 0 HZ2 LYS A 670 4.043 7.686 -6.294 1.00 2.41 H new ATOM 0 HZ3 LYS A 670 5.288 8.089 -5.213 1.00 2.41 H new ATOM 985 N THR A 671 6.317 6.509 -3.632 1.00 0.17 N ATOM 986 CA THR A 671 6.733 7.494 -2.635 1.00 0.21 C ATOM 987 C THR A 671 7.447 6.842 -1.450 1.00 0.23 C ATOM 988 O THR A 671 8.522 7.290 -1.038 1.00 0.31 O ATOM 989 CB THR A 671 5.534 8.318 -2.120 1.00 0.24 C ATOM 990 OG1 THR A 671 5.970 9.245 -1.118 1.00 0.31 O ATOM 991 CG2 THR A 671 4.452 7.419 -1.545 1.00 0.23 C ATOM 0 H THR A 671 5.307 6.426 -3.750 1.00 0.17 H new ATOM 0 HA THR A 671 7.434 8.161 -3.138 1.00 0.21 H new ATOM 0 HB THR A 671 5.114 8.862 -2.966 1.00 0.24 H new ATOM 0 HG1 THR A 671 5.204 9.765 -0.798 1.00 0.31 H new ATOM 0 HG21 THR A 671 3.622 8.030 -1.191 1.00 0.23 H new ATOM 0 HG22 THR A 671 4.097 6.737 -2.318 1.00 0.23 H new ATOM 0 HG23 THR A 671 4.860 6.845 -0.713 1.00 0.23 H new ATOM 999 N ARG A 672 6.854 5.782 -0.909 1.00 0.25 N ATOM 1000 CA ARG A 672 7.432 5.081 0.232 1.00 0.31 C ATOM 1001 C ARG A 672 8.858 4.627 -0.061 1.00 0.32 C ATOM 1002 O ARG A 672 9.772 4.911 0.711 1.00 0.43 O ATOM 1003 CB ARG A 672 6.571 3.876 0.614 1.00 0.33 C ATOM 1004 CG ARG A 672 6.975 3.231 1.929 1.00 0.41 C ATOM 1005 CD ARG A 672 6.748 4.171 3.103 1.00 0.65 C ATOM 1006 NE ARG A 672 5.416 4.771 3.072 1.00 1.58 N ATOM 1007 CZ ARG A 672 5.094 5.890 3.715 1.00 2.28 C ATOM 1008 NH1 ARG A 672 5.999 6.521 4.451 1.00 2.40 N ATOM 1009 NH2 ARG A 672 3.864 6.376 3.624 1.00 3.34 N ATOM 0 H ARG A 672 5.973 5.390 -1.243 1.00 0.25 H new ATOM 0 HA ARG A 672 7.460 5.779 1.068 1.00 0.31 H new ATOM 0 HB2 ARG A 672 5.529 4.190 0.678 1.00 0.33 H new ATOM 0 HB3 ARG A 672 6.631 3.131 -0.180 1.00 0.33 H new ATOM 0 HG2 ARG A 672 6.402 2.316 2.078 1.00 0.41 H new ATOM 0 HG3 ARG A 672 8.026 2.946 1.888 1.00 0.41 H new ATOM 0 HD2 ARG A 672 6.878 3.624 4.037 1.00 0.65 H new ATOM 0 HD3 ARG A 672 7.501 4.959 3.088 1.00 0.65 H new ATOM 0 HE ARG A 672 4.691 4.305 2.526 1.00 1.58 H new ATOM 0 HH11 ARG A 672 6.946 6.148 4.525 1.00 2.40 H new ATOM 0 HH12 ARG A 672 5.748 7.379 4.943 1.00 2.40 H new ATOM 0 HH21 ARG A 672 3.165 5.892 3.061 1.00 3.34 H new ATOM 0 HH22 ARG A 672 3.617 7.234 4.117 1.00 3.34 H new ATOM 1023 N ALA A 673 9.044 3.922 -1.176 1.00 0.28 N ATOM 1024 CA ALA A 673 10.367 3.434 -1.555 1.00 0.33 C ATOM 1025 C ALA A 673 11.390 4.560 -1.549 1.00 0.40 C ATOM 1026 O ALA A 673 12.436 4.446 -0.922 1.00 0.56 O ATOM 1027 CB ALA A 673 10.329 2.771 -2.922 1.00 0.35 C ATOM 0 H ALA A 673 8.299 3.678 -1.829 1.00 0.28 H new ATOM 0 HA ALA A 673 10.668 2.692 -0.815 1.00 0.33 H new ATOM 0 HB1 ALA A 673 11.326 2.416 -3.182 1.00 0.35 H new ATOM 0 HB2 ALA A 673 9.638 1.928 -2.899 1.00 0.35 H new ATOM 0 HB3 ALA A 673 9.995 3.493 -3.667 1.00 0.35 H new ATOM 1033 N GLU A 674 11.077 5.646 -2.248 1.00 0.35 N ATOM 1034 CA GLU A 674 11.976 6.794 -2.327 1.00 0.43 C ATOM 1035 C GLU A 674 12.493 7.193 -0.947 1.00 0.48 C ATOM 1036 O GLU A 674 13.668 7.525 -0.788 1.00 0.60 O ATOM 1037 CB GLU A 674 11.261 7.981 -2.977 1.00 0.47 C ATOM 1038 CG GLU A 674 10.975 7.785 -4.456 1.00 0.58 C ATOM 1039 CD GLU A 674 12.241 7.662 -5.282 1.00 0.71 C ATOM 1040 OE1 GLU A 674 12.818 8.708 -5.644 1.00 0.83 O ATOM 1041 OE2 GLU A 674 12.654 6.518 -5.568 1.00 0.77 O ATOM 0 H GLU A 674 10.207 5.756 -2.769 1.00 0.35 H new ATOM 0 HA GLU A 674 12.831 6.506 -2.939 1.00 0.43 H new ATOM 0 HB2 GLU A 674 10.321 8.158 -2.454 1.00 0.47 H new ATOM 0 HB3 GLU A 674 11.870 8.876 -2.849 1.00 0.47 H new ATOM 0 HG2 GLU A 674 10.369 6.889 -4.590 1.00 0.58 H new ATOM 0 HG3 GLU A 674 10.386 8.625 -4.823 1.00 0.58 H new