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 -175:sc= -0.798 (180deg=-0.967) USER MOD Set 1.2: A 663 GLN :FLIP amide:sc= -2.03! C(o=-4.4!,f=-2.8!) USER MOD Set 2.1: A 635 SER OG : rot 39:sc= 1.35 USER MOD Set 2.2: A 638 SER OG : rot 79:sc= 1.25 USER MOD Set 3.1: A 623 LYS NZ :NH3+ -157:sc= 0 (180deg=0) USER MOD Set 3.2: A 626 LYS NZ :NH3+ -165:sc= -0.0358 (180deg=-0.286) USER MOD Single : A 624 GLN : amide:sc= -0.268! X(o=-0.27!,f=0) USER MOD Single : A 628 MET CE :methyl -108:sc= -0.642 (180deg=-3.59!) USER MOD Single : A 639 THR OG1 : rot 180:sc= 0.0457 USER MOD Single : A 642 LYS NZ :NH3+ 169:sc=-0.00976 (180deg=-0.162) USER MOD Single : A 645 HIS : no HD1:sc= -3.39 K(o=-3.4,f=-4.7) USER MOD Single : A 646 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 653 TYR OH : rot 180:sc= 0 USER MOD Single : A 657 ASN : amide:sc= -0.199 X(o=-0.2,f=0) USER MOD Single : A 659 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 662 LYS NZ :NH3+ 145:sc= -0.0133 (180deg=-1.2!) USER MOD Single : A 667 GLN : amide:sc= -0.639 X(o=-0.64,f=-0.19) USER MOD Single : A 668 TYR OH : rot 97:sc= 0.0213 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 -14.934 8.798 -0.150 1.00 0.47 N ATOM 56 CA LEU A 618 -14.049 7.809 -0.756 1.00 0.34 C ATOM 57 C LEU A 618 -12.637 7.937 -0.204 1.00 0.28 C ATOM 58 O LEU A 618 -11.958 6.936 0.020 1.00 0.27 O ATOM 59 CB LEU A 618 -14.022 7.963 -2.278 1.00 0.37 C ATOM 60 CG LEU A 618 -13.048 7.028 -3.000 1.00 0.40 C ATOM 61 CD1 LEU A 618 -13.522 5.586 -2.906 1.00 0.47 C ATOM 62 CD2 LEU A 618 -12.877 7.440 -4.453 1.00 0.53 C ATOM 0 HA LEU A 618 -14.437 6.821 -0.508 1.00 0.34 H new ATOM 0 HB2 LEU A 618 -15.026 7.788 -2.665 1.00 0.37 H new ATOM 0 HB3 LEU A 618 -13.762 8.993 -2.520 1.00 0.37 H new ATOM 0 HG LEU A 618 -12.078 7.105 -2.509 1.00 0.40 H new ATOM 0 HD11 LEU A 618 -12.817 4.937 -3.425 1.00 0.47 H new ATOM 0 HD12 LEU A 618 -13.584 5.291 -1.859 1.00 0.47 H new ATOM 0 HD13 LEU A 618 -14.506 5.496 -3.367 1.00 0.47 H new ATOM 0 HD21 LEU A 618 -12.181 6.761 -4.944 1.00 0.53 H new ATOM 0 HD22 LEU A 618 -13.842 7.399 -4.959 1.00 0.53 H new ATOM 0 HD23 LEU A 618 -12.486 8.456 -4.499 1.00 0.53 H new ATOM 74 N GLU A 619 -12.203 9.175 0.009 1.00 0.30 N ATOM 75 CA GLU A 619 -10.868 9.440 0.533 1.00 0.29 C ATOM 76 C GLU A 619 -10.593 8.608 1.777 1.00 0.25 C ATOM 77 O GLU A 619 -9.502 8.063 1.941 1.00 0.24 O ATOM 78 CB GLU A 619 -10.707 10.925 0.856 1.00 0.37 C ATOM 79 CG GLU A 619 -10.138 11.732 -0.294 1.00 1.10 C ATOM 80 CD GLU A 619 -10.080 13.217 0.006 1.00 1.93 C ATOM 81 OE1 GLU A 619 -11.081 13.916 -0.259 1.00 2.55 O ATOM 82 OE2 GLU A 619 -9.033 13.682 0.504 1.00 2.45 O ATOM 0 H GLU A 619 -12.757 10.012 -0.174 1.00 0.30 H new ATOM 0 HA GLU A 619 -10.146 9.161 -0.235 1.00 0.29 H new ATOM 0 HB2 GLU A 619 -11.677 11.336 1.134 1.00 0.37 H new ATOM 0 HB3 GLU A 619 -10.055 11.032 1.723 1.00 0.37 H new ATOM 0 HG2 GLU A 619 -9.135 11.372 -0.524 1.00 1.10 H new ATOM 0 HG3 GLU A 619 -10.747 11.569 -1.183 1.00 1.10 H new ATOM 89 N ALA A 620 -11.588 8.515 2.649 1.00 0.26 N ATOM 90 CA ALA A 620 -11.447 7.748 3.875 1.00 0.26 C ATOM 91 C ALA A 620 -11.111 6.297 3.566 1.00 0.22 C ATOM 92 O ALA A 620 -10.205 5.719 4.162 1.00 0.25 O ATOM 93 CB ALA A 620 -12.718 7.831 4.704 1.00 0.30 C ATOM 0 H ALA A 620 -12.498 8.960 2.529 1.00 0.26 H new ATOM 0 HA ALA A 620 -10.627 8.175 4.452 1.00 0.26 H new ATOM 0 HB1 ALA A 620 -12.594 7.251 5.618 1.00 0.30 H new ATOM 0 HB2 ALA A 620 -12.919 8.872 4.959 1.00 0.30 H new ATOM 0 HB3 ALA A 620 -13.554 7.430 4.130 1.00 0.30 H new ATOM 99 N ARG A 621 -11.846 5.716 2.623 1.00 0.21 N ATOM 100 CA ARG A 621 -11.633 4.331 2.227 1.00 0.21 C ATOM 101 C ARG A 621 -10.239 4.165 1.642 1.00 0.19 C ATOM 102 O ARG A 621 -9.491 3.262 2.020 1.00 0.20 O ATOM 103 CB ARG A 621 -12.676 3.916 1.191 1.00 0.24 C ATOM 104 CG ARG A 621 -12.763 2.420 0.974 1.00 0.31 C ATOM 105 CD ARG A 621 -13.593 2.080 -0.256 1.00 0.25 C ATOM 106 NE ARG A 621 -14.686 3.026 -0.458 1.00 0.33 N ATOM 107 CZ ARG A 621 -15.911 2.671 -0.836 1.00 0.39 C ATOM 108 NH1 ARG A 621 -16.203 1.393 -1.039 1.00 0.52 N ATOM 109 NH2 ARG A 621 -16.845 3.594 -1.011 1.00 0.58 N ATOM 0 H ARG A 621 -12.597 6.186 2.118 1.00 0.21 H new ATOM 0 HA ARG A 621 -11.730 3.696 3.108 1.00 0.21 H new ATOM 0 HB2 ARG A 621 -13.652 4.285 1.505 1.00 0.24 H new ATOM 0 HB3 ARG A 621 -12.443 4.398 0.242 1.00 0.24 H new ATOM 0 HG2 ARG A 621 -11.760 2.009 0.862 1.00 0.31 H new ATOM 0 HG3 ARG A 621 -13.204 1.949 1.853 1.00 0.31 H new ATOM 0 HD2 ARG A 621 -12.951 2.075 -1.137 1.00 0.25 H new ATOM 0 HD3 ARG A 621 -13.999 1.074 -0.152 1.00 0.25 H new ATOM 0 HE ARG A 621 -14.500 4.016 -0.300 1.00 0.33 H new ATOM 0 HH11 ARG A 621 -15.487 0.679 -0.905 1.00 0.52 H new ATOM 0 HH12 ARG A 621 -17.143 1.125 -1.329 1.00 0.52 H new ATOM 0 HH21 ARG A 621 -16.625 4.578 -0.856 1.00 0.58 H new ATOM 0 HH22 ARG A 621 -17.784 3.321 -1.301 1.00 0.58 H new ATOM 123 N MET A 622 -9.903 5.056 0.718 1.00 0.19 N ATOM 124 CA MET A 622 -8.606 5.033 0.065 1.00 0.21 C ATOM 125 C MET A 622 -7.497 5.333 1.070 1.00 0.21 C ATOM 126 O MET A 622 -6.312 5.137 0.794 1.00 0.26 O ATOM 127 CB MET A 622 -8.579 6.048 -1.076 1.00 0.25 C ATOM 128 CG MET A 622 -7.373 5.900 -1.979 1.00 0.69 C ATOM 129 SD MET A 622 -7.240 7.218 -3.195 1.00 0.67 S ATOM 130 CE MET A 622 -5.632 6.841 -3.877 1.00 0.55 C ATOM 0 H MET A 622 -10.517 5.807 0.404 1.00 0.19 H new ATOM 0 HA MET A 622 -8.437 4.037 -0.345 1.00 0.21 H new ATOM 0 HB2 MET A 622 -9.486 5.940 -1.671 1.00 0.25 H new ATOM 0 HB3 MET A 622 -8.590 7.055 -0.658 1.00 0.25 H new ATOM 0 HG2 MET A 622 -6.470 5.883 -1.369 1.00 0.69 H new ATOM 0 HG3 MET A 622 -7.428 4.941 -2.495 1.00 0.69 H new ATOM 0 HE1 MET A 622 -5.348 7.616 -4.589 1.00 0.55 H new ATOM 0 HE2 MET A 622 -4.897 6.800 -3.074 1.00 0.55 H new ATOM 0 HE3 MET A 622 -5.669 5.877 -4.385 1.00 0.55 H new ATOM 140 N LYS A 623 -7.907 5.792 2.243 1.00 0.22 N ATOM 141 CA LYS A 623 -6.982 6.131 3.314 1.00 0.27 C ATOM 142 C LYS A 623 -6.786 4.923 4.207 1.00 0.28 C ATOM 143 O LYS A 623 -5.680 4.647 4.671 1.00 0.34 O ATOM 144 CB LYS A 623 -7.506 7.319 4.127 1.00 0.32 C ATOM 145 CG LYS A 623 -6.645 7.669 5.334 1.00 0.76 C ATOM 146 CD LYS A 623 -5.214 8.007 4.936 1.00 1.16 C ATOM 147 CE LYS A 623 -5.146 9.277 4.100 1.00 1.97 C ATOM 148 NZ LYS A 623 -3.750 9.596 3.691 1.00 2.65 N ATOM 0 H LYS A 623 -8.888 5.940 2.479 1.00 0.22 H new ATOM 0 HA LYS A 623 -6.024 6.419 2.880 1.00 0.27 H new ATOM 0 HB2 LYS A 623 -7.573 8.191 3.476 1.00 0.32 H new ATOM 0 HB3 LYS A 623 -8.517 7.096 4.467 1.00 0.32 H new ATOM 0 HG2 LYS A 623 -7.085 8.517 5.859 1.00 0.76 H new ATOM 0 HG3 LYS A 623 -6.639 6.830 6.030 1.00 0.76 H new ATOM 0 HD2 LYS A 623 -4.606 8.129 5.833 1.00 1.16 H new ATOM 0 HD3 LYS A 623 -4.788 7.177 4.372 1.00 1.16 H new ATOM 0 HE2 LYS A 623 -5.767 9.161 3.212 1.00 1.97 H new ATOM 0 HE3 LYS A 623 -5.557 10.110 4.670 1.00 1.97 H new ATOM 0 HZ1 LYS A 623 -3.674 10.611 3.480 1.00 2.65 H new ATOM 0 HZ2 LYS A 623 -3.098 9.353 4.464 1.00 2.65 H new ATOM 0 HZ3 LYS A 623 -3.502 9.047 2.843 1.00 2.65 H new ATOM 162 N GLN A 624 -7.877 4.205 4.448 1.00 0.27 N ATOM 163 CA GLN A 624 -7.822 3.001 5.251 1.00 0.31 C ATOM 164 C GLN A 624 -6.989 1.968 4.519 1.00 0.24 C ATOM 165 O GLN A 624 -6.458 1.032 5.119 1.00 0.25 O ATOM 166 CB GLN A 624 -9.228 2.456 5.510 1.00 0.40 C ATOM 167 CG GLN A 624 -9.966 3.186 6.617 1.00 0.97 C ATOM 168 CD GLN A 624 -11.465 3.176 6.415 1.00 1.17 C ATOM 169 OE1 GLN A 624 -12.164 2.281 6.891 1.00 2.07 O ATOM 170 NE2 GLN A 624 -11.967 4.175 5.701 1.00 0.75 N ATOM 0 H GLN A 624 -8.806 4.439 4.097 1.00 0.27 H new ATOM 0 HA GLN A 624 -7.369 3.230 6.216 1.00 0.31 H new ATOM 0 HB2 GLN A 624 -9.810 2.523 4.591 1.00 0.40 H new ATOM 0 HB3 GLN A 624 -9.158 1.399 5.767 1.00 0.40 H new ATOM 0 HG2 GLN A 624 -9.728 2.723 7.575 1.00 0.97 H new ATOM 0 HG3 GLN A 624 -9.616 4.217 6.665 1.00 0.97 H new ATOM 0 HE21 GLN A 624 -11.349 4.895 5.326 1.00 0.75 H new ATOM 0 HE22 GLN A 624 -12.971 4.223 5.527 1.00 0.75 H new ATOM 179 N PHE A 625 -6.871 2.159 3.205 1.00 0.19 N ATOM 180 CA PHE A 625 -6.099 1.260 2.379 1.00 0.16 C ATOM 181 C PHE A 625 -4.627 1.626 2.455 1.00 0.12 C ATOM 182 O PHE A 625 -3.783 0.783 2.762 1.00 0.16 O ATOM 183 CB PHE A 625 -6.582 1.300 0.930 1.00 0.18 C ATOM 184 CG PHE A 625 -6.449 -0.023 0.234 1.00 0.19 C ATOM 185 CD1 PHE A 625 -5.270 -0.374 -0.402 1.00 0.41 C ATOM 186 CD2 PHE A 625 -7.504 -0.921 0.227 1.00 0.25 C ATOM 187 CE1 PHE A 625 -5.146 -1.598 -1.034 1.00 0.45 C ATOM 188 CE2 PHE A 625 -7.386 -2.144 -0.402 1.00 0.28 C ATOM 189 CZ PHE A 625 -6.206 -2.484 -1.032 1.00 0.28 C ATOM 0 H PHE A 625 -7.304 2.932 2.699 1.00 0.19 H new ATOM 0 HA PHE A 625 -6.234 0.245 2.752 1.00 0.16 H new ATOM 0 HB2 PHE A 625 -7.626 1.613 0.909 1.00 0.18 H new ATOM 0 HB3 PHE A 625 -6.013 2.052 0.383 1.00 0.18 H new ATOM 0 HD1 PHE A 625 -4.439 0.315 -0.405 1.00 0.41 H new ATOM 0 HD2 PHE A 625 -8.429 -0.661 0.719 1.00 0.25 H new ATOM 0 HE1 PHE A 625 -4.222 -1.861 -1.528 1.00 0.45 H new ATOM 0 HE2 PHE A 625 -8.216 -2.834 -0.401 1.00 0.28 H new ATOM 0 HZ PHE A 625 -6.111 -3.441 -1.523 1.00 0.28 H new ATOM 199 N LYS A 626 -4.325 2.893 2.179 1.00 0.16 N ATOM 200 CA LYS A 626 -2.953 3.378 2.235 1.00 0.23 C ATOM 201 C LYS A 626 -2.348 3.039 3.595 1.00 0.25 C ATOM 202 O LYS A 626 -1.198 2.609 3.693 1.00 0.30 O ATOM 203 CB LYS A 626 -2.921 4.891 1.999 1.00 0.32 C ATOM 204 CG LYS A 626 -1.618 5.401 1.394 1.00 0.39 C ATOM 205 CD LYS A 626 -0.465 5.357 2.387 1.00 1.16 C ATOM 206 CE LYS A 626 -0.701 6.288 3.568 1.00 2.12 C ATOM 207 NZ LYS A 626 -0.870 7.702 3.135 1.00 3.13 N ATOM 0 H LYS A 626 -5.012 3.599 1.915 1.00 0.16 H new ATOM 0 HA LYS A 626 -2.366 2.894 1.454 1.00 0.23 H new ATOM 0 HB2 LYS A 626 -3.745 5.162 1.340 1.00 0.32 H new ATOM 0 HB3 LYS A 626 -3.091 5.399 2.948 1.00 0.32 H new ATOM 0 HG2 LYS A 626 -1.366 4.800 0.520 1.00 0.39 H new ATOM 0 HG3 LYS A 626 -1.757 6.425 1.047 1.00 0.39 H new ATOM 0 HD2 LYS A 626 -0.335 4.337 2.748 1.00 1.16 H new ATOM 0 HD3 LYS A 626 0.460 5.637 1.883 1.00 1.16 H new ATOM 0 HE2 LYS A 626 -1.589 5.966 4.112 1.00 2.12 H new ATOM 0 HE3 LYS A 626 0.139 6.218 4.259 1.00 2.12 H new ATOM 0 HZ1 LYS A 626 -0.774 8.331 3.958 1.00 3.13 H new ATOM 0 HZ2 LYS A 626 -0.142 7.939 2.431 1.00 3.13 H new ATOM 0 HZ3 LYS A 626 -1.812 7.826 2.713 1.00 3.13 H new ATOM 221 N ASP A 627 -3.146 3.230 4.642 1.00 0.33 N ATOM 222 CA ASP A 627 -2.712 2.936 6.001 1.00 0.40 C ATOM 223 C ASP A 627 -2.369 1.459 6.132 1.00 0.32 C ATOM 224 O ASP A 627 -1.291 1.103 6.606 1.00 0.29 O ATOM 225 CB ASP A 627 -3.805 3.314 7.002 1.00 0.55 C ATOM 226 CG ASP A 627 -3.409 3.003 8.432 1.00 0.90 C ATOM 227 OD1 ASP A 627 -2.768 3.864 9.071 1.00 0.97 O ATOM 228 OD2 ASP A 627 -3.739 1.899 8.914 1.00 1.36 O ATOM 0 H ASP A 627 -4.099 3.588 4.573 1.00 0.33 H new ATOM 0 HA ASP A 627 -1.822 3.526 6.219 1.00 0.40 H new ATOM 0 HB2 ASP A 627 -4.025 4.378 6.912 1.00 0.55 H new ATOM 0 HB3 ASP A 627 -4.721 2.777 6.756 1.00 0.55 H new ATOM 233 N MET A 628 -3.299 0.604 5.708 1.00 0.35 N ATOM 234 CA MET A 628 -3.094 -0.840 5.761 1.00 0.36 C ATOM 235 C MET A 628 -1.769 -1.213 5.111 1.00 0.28 C ATOM 236 O MET A 628 -1.057 -2.098 5.585 1.00 0.32 O ATOM 237 CB MET A 628 -4.241 -1.565 5.056 1.00 0.47 C ATOM 238 CG MET A 628 -4.008 -3.059 4.898 1.00 0.69 C ATOM 239 SD MET A 628 -5.342 -3.879 4.006 1.00 0.96 S ATOM 240 CE MET A 628 -5.289 -3.004 2.444 1.00 0.38 C ATOM 0 H MET A 628 -4.201 0.888 5.325 1.00 0.35 H new ATOM 0 HA MET A 628 -3.071 -1.146 6.807 1.00 0.36 H new ATOM 0 HB2 MET A 628 -5.161 -1.406 5.619 1.00 0.47 H new ATOM 0 HB3 MET A 628 -4.389 -1.122 4.071 1.00 0.47 H new ATOM 0 HG2 MET A 628 -3.069 -3.222 4.370 1.00 0.69 H new ATOM 0 HG3 MET A 628 -3.903 -3.513 5.884 1.00 0.69 H new ATOM 0 HE1 MET A 628 -6.155 -2.346 2.366 1.00 0.38 H new ATOM 0 HE2 MET A 628 -4.376 -2.411 2.390 1.00 0.38 H new ATOM 0 HE3 MET A 628 -5.304 -3.722 1.624 1.00 0.38 H new ATOM 250 N LEU A 629 -1.447 -0.531 4.017 1.00 0.22 N ATOM 251 CA LEU A 629 -0.204 -0.772 3.305 1.00 0.26 C ATOM 252 C LEU A 629 0.982 -0.507 4.223 1.00 0.31 C ATOM 253 O LEU A 629 1.979 -1.227 4.197 1.00 0.45 O ATOM 254 CB LEU A 629 -0.129 0.129 2.072 1.00 0.28 C ATOM 255 CG LEU A 629 -0.704 -0.459 0.777 1.00 0.44 C ATOM 256 CD1 LEU A 629 -2.055 -1.115 1.017 1.00 1.01 C ATOM 257 CD2 LEU A 629 -0.834 0.629 -0.272 1.00 1.03 C ATOM 0 H LEU A 629 -2.034 0.195 3.606 1.00 0.22 H new ATOM 0 HA LEU A 629 -0.173 -1.813 2.984 1.00 0.26 H new ATOM 0 HB2 LEU A 629 -0.656 1.058 2.292 1.00 0.28 H new ATOM 0 HB3 LEU A 629 0.915 0.388 1.898 1.00 0.28 H new ATOM 0 HG LEU A 629 -0.017 -1.227 0.421 1.00 0.44 H new ATOM 0 HD11 LEU A 629 -2.434 -1.521 0.079 1.00 1.01 H new ATOM 0 HD12 LEU A 629 -1.945 -1.921 1.743 1.00 1.01 H new ATOM 0 HD13 LEU A 629 -2.756 -0.374 1.401 1.00 1.01 H new ATOM 0 HD21 LEU A 629 -1.243 0.204 -1.189 1.00 1.03 H new ATOM 0 HD22 LEU A 629 -1.500 1.410 0.094 1.00 1.03 H new ATOM 0 HD23 LEU A 629 0.148 1.056 -0.477 1.00 1.03 H new ATOM 269 N LEU A 630 0.859 0.541 5.034 1.00 0.29 N ATOM 270 CA LEU A 630 1.907 0.909 5.978 1.00 0.38 C ATOM 271 C LEU A 630 1.789 0.091 7.264 1.00 0.40 C ATOM 272 O LEU A 630 2.636 0.184 8.153 1.00 0.58 O ATOM 273 CB LEU A 630 1.828 2.401 6.295 1.00 0.44 C ATOM 274 CG LEU A 630 3.004 2.974 7.099 1.00 0.53 C ATOM 275 CD1 LEU A 630 4.318 2.301 6.722 1.00 1.22 C ATOM 276 CD2 LEU A 630 3.101 4.465 6.860 1.00 1.40 C ATOM 0 H LEU A 630 0.041 1.151 5.055 1.00 0.29 H new ATOM 0 HA LEU A 630 2.873 0.693 5.521 1.00 0.38 H new ATOM 0 HB2 LEU A 630 1.752 2.950 5.356 1.00 0.44 H new ATOM 0 HB3 LEU A 630 0.908 2.588 6.849 1.00 0.44 H new ATOM 0 HG LEU A 630 2.821 2.780 8.156 1.00 0.53 H new ATOM 0 HD11 LEU A 630 5.129 2.731 7.310 1.00 1.22 H new ATOM 0 HD12 LEU A 630 4.250 1.232 6.924 1.00 1.22 H new ATOM 0 HD13 LEU A 630 4.516 2.458 5.662 1.00 1.22 H new ATOM 0 HD21 LEU A 630 3.936 4.871 7.431 1.00 1.40 H new ATOM 0 HD22 LEU A 630 3.261 4.654 5.798 1.00 1.40 H new ATOM 0 HD23 LEU A 630 2.176 4.945 7.178 1.00 1.40 H new ATOM 288 N GLU A 631 0.731 -0.712 7.354 1.00 0.31 N ATOM 289 CA GLU A 631 0.499 -1.545 8.532 1.00 0.37 C ATOM 290 C GLU A 631 1.273 -2.856 8.445 1.00 0.31 C ATOM 291 O GLU A 631 2.033 -3.196 9.352 1.00 0.38 O ATOM 292 CB GLU A 631 -0.994 -1.834 8.703 1.00 0.48 C ATOM 293 CG GLU A 631 -1.799 -0.635 9.174 1.00 0.84 C ATOM 294 CD GLU A 631 -1.321 -0.100 10.509 1.00 1.13 C ATOM 295 OE1 GLU A 631 -1.801 -0.592 11.551 1.00 1.33 O ATOM 296 OE2 GLU A 631 -0.467 0.812 10.511 1.00 1.76 O ATOM 0 H GLU A 631 0.022 -0.804 6.627 1.00 0.31 H new ATOM 0 HA GLU A 631 0.856 -0.992 9.401 1.00 0.37 H new ATOM 0 HB2 GLU A 631 -1.399 -2.181 7.752 1.00 0.48 H new ATOM 0 HB3 GLU A 631 -1.118 -2.647 9.418 1.00 0.48 H new ATOM 0 HG2 GLU A 631 -1.737 0.156 8.427 1.00 0.84 H new ATOM 0 HG3 GLU A 631 -2.849 -0.916 9.254 1.00 0.84 H new ATOM 303 N ARG A 632 1.082 -3.590 7.352 1.00 0.27 N ATOM 304 CA ARG A 632 1.767 -4.864 7.169 1.00 0.32 C ATOM 305 C ARG A 632 3.002 -4.686 6.303 1.00 0.28 C ATOM 306 O ARG A 632 3.825 -5.594 6.177 1.00 0.59 O ATOM 307 CB ARG A 632 0.835 -5.894 6.534 1.00 0.47 C ATOM 308 CG ARG A 632 -0.470 -6.077 7.282 1.00 0.69 C ATOM 309 CD ARG A 632 -1.553 -5.165 6.735 1.00 0.63 C ATOM 310 NE ARG A 632 -2.643 -4.981 7.688 1.00 0.98 N ATOM 311 CZ ARG A 632 -3.536 -5.922 7.979 1.00 1.37 C ATOM 312 NH1 ARG A 632 -3.464 -7.114 7.398 1.00 2.11 N ATOM 313 NH2 ARG A 632 -4.498 -5.675 8.855 1.00 1.82 N ATOM 0 H ARG A 632 0.463 -3.326 6.585 1.00 0.27 H new ATOM 0 HA ARG A 632 2.072 -5.225 8.151 1.00 0.32 H new ATOM 0 HB2 ARG A 632 0.617 -5.591 5.510 1.00 0.47 H new ATOM 0 HB3 ARG A 632 1.350 -6.853 6.480 1.00 0.47 H new ATOM 0 HG2 ARG A 632 -0.793 -7.115 7.205 1.00 0.69 H new ATOM 0 HG3 ARG A 632 -0.317 -5.869 8.341 1.00 0.69 H new ATOM 0 HD2 ARG A 632 -1.120 -4.196 6.487 1.00 0.63 H new ATOM 0 HD3 ARG A 632 -1.947 -5.584 5.809 1.00 0.63 H new ATOM 0 HE ARG A 632 -2.724 -4.079 8.157 1.00 0.98 H new ATOM 0 HH11 ARG A 632 -2.722 -7.310 6.726 1.00 2.11 H new ATOM 0 HH12 ARG A 632 -4.151 -7.834 7.624 1.00 2.11 H new ATOM 0 HH21 ARG A 632 -4.554 -4.762 9.307 1.00 1.82 H new ATOM 0 HH22 ARG A 632 -5.183 -6.397 9.078 1.00 1.82 H new ATOM 327 N GLY A 633 3.124 -3.507 5.709 1.00 0.37 N ATOM 328 CA GLY A 633 4.256 -3.224 4.857 1.00 0.45 C ATOM 329 C GLY A 633 4.143 -3.901 3.512 1.00 0.39 C ATOM 330 O GLY A 633 4.659 -5.000 3.314 1.00 0.41 O ATOM 0 H GLY A 633 2.457 -2.742 5.804 1.00 0.37 H new ATOM 0 HA2 GLY A 633 4.340 -2.147 4.713 1.00 0.45 H new ATOM 0 HA3 GLY A 633 5.171 -3.552 5.351 1.00 0.45 H new ATOM 334 N VAL A 634 3.447 -3.243 2.594 1.00 0.32 N ATOM 335 CA VAL A 634 3.274 -3.751 1.249 1.00 0.27 C ATOM 336 C VAL A 634 4.541 -3.458 0.462 1.00 0.32 C ATOM 337 O VAL A 634 4.536 -2.691 -0.501 1.00 0.57 O ATOM 338 CB VAL A 634 2.031 -3.124 0.570 1.00 0.20 C ATOM 339 CG1 VAL A 634 1.969 -3.453 -0.916 1.00 0.27 C ATOM 340 CG2 VAL A 634 0.765 -3.599 1.269 1.00 0.23 C ATOM 0 H VAL A 634 2.990 -2.347 2.764 1.00 0.32 H new ATOM 0 HA VAL A 634 3.103 -4.827 1.280 1.00 0.27 H new ATOM 0 HB VAL A 634 2.112 -2.041 0.661 1.00 0.20 H new ATOM 0 HG11 VAL A 634 1.082 -2.994 -1.354 1.00 0.27 H new ATOM 0 HG12 VAL A 634 2.860 -3.067 -1.412 1.00 0.27 H new ATOM 0 HG13 VAL A 634 1.921 -4.534 -1.048 1.00 0.27 H new ATOM 0 HG21 VAL A 634 -0.106 -3.154 0.787 1.00 0.23 H new ATOM 0 HG22 VAL A 634 0.700 -4.685 1.205 1.00 0.23 H new ATOM 0 HG23 VAL A 634 0.793 -3.298 2.316 1.00 0.23 H new ATOM 350 N SER A 635 5.631 -4.063 0.942 1.00 0.20 N ATOM 351 CA SER A 635 6.959 -3.929 0.357 1.00 0.21 C ATOM 352 C SER A 635 6.952 -3.079 -0.902 1.00 0.21 C ATOM 353 O SER A 635 6.478 -3.505 -1.957 1.00 0.24 O ATOM 354 CB SER A 635 7.515 -5.311 0.058 1.00 0.25 C ATOM 355 OG SER A 635 8.750 -5.228 -0.628 1.00 0.26 O ATOM 0 H SER A 635 5.610 -4.669 1.762 1.00 0.20 H new ATOM 0 HA SER A 635 7.595 -3.418 1.079 1.00 0.21 H new ATOM 0 HB2 SER A 635 7.650 -5.861 0.989 1.00 0.25 H new ATOM 0 HB3 SER A 635 6.799 -5.872 -0.543 1.00 0.25 H new ATOM 0 HG SER A 635 9.277 -4.485 -0.265 1.00 0.26 H new ATOM 361 N ALA A 636 7.494 -1.877 -0.781 1.00 0.22 N ATOM 362 CA ALA A 636 7.550 -0.937 -1.888 1.00 0.25 C ATOM 363 C ALA A 636 8.466 -1.430 -3.011 1.00 0.26 C ATOM 364 O ALA A 636 8.797 -0.677 -3.927 1.00 0.39 O ATOM 365 CB ALA A 636 7.997 0.422 -1.371 1.00 0.29 C ATOM 0 H ALA A 636 7.906 -1.527 0.084 1.00 0.22 H new ATOM 0 HA ALA A 636 6.552 -0.849 -2.318 1.00 0.25 H new ATOM 0 HB1 ALA A 636 8.040 1.130 -2.199 1.00 0.29 H new ATOM 0 HB2 ALA A 636 7.287 0.779 -0.625 1.00 0.29 H new ATOM 0 HB3 ALA A 636 8.985 0.332 -0.918 1.00 0.29 H new ATOM 371 N PHE A 637 8.871 -2.697 -2.933 1.00 0.25 N ATOM 372 CA PHE A 637 9.735 -3.296 -3.946 1.00 0.25 C ATOM 373 C PHE A 637 9.559 -4.815 -3.980 1.00 0.22 C ATOM 374 O PHE A 637 10.528 -5.568 -3.869 1.00 0.29 O ATOM 375 CB PHE A 637 11.201 -2.932 -3.688 1.00 0.29 C ATOM 376 CG PHE A 637 11.535 -2.745 -2.234 1.00 0.30 C ATOM 377 CD1 PHE A 637 11.445 -3.804 -1.344 1.00 0.40 C ATOM 378 CD2 PHE A 637 11.941 -1.508 -1.759 1.00 0.36 C ATOM 379 CE1 PHE A 637 11.751 -3.631 -0.008 1.00 0.47 C ATOM 380 CE2 PHE A 637 12.248 -1.329 -0.425 1.00 0.39 C ATOM 381 CZ PHE A 637 12.153 -2.392 0.453 1.00 0.41 C ATOM 0 H PHE A 637 8.613 -3.329 -2.175 1.00 0.25 H new ATOM 0 HA PHE A 637 9.446 -2.896 -4.918 1.00 0.25 H new ATOM 0 HB2 PHE A 637 11.838 -3.715 -4.099 1.00 0.29 H new ATOM 0 HB3 PHE A 637 11.437 -2.014 -4.226 1.00 0.29 H new ATOM 0 HD1 PHE A 637 11.132 -4.775 -1.699 1.00 0.40 H new ATOM 0 HD2 PHE A 637 12.018 -0.674 -2.441 1.00 0.36 H new ATOM 0 HE1 PHE A 637 11.676 -4.464 0.676 1.00 0.47 H new ATOM 0 HE2 PHE A 637 12.562 -0.359 -0.068 1.00 0.39 H new ATOM 0 HZ PHE A 637 12.392 -2.255 1.497 1.00 0.41 H new ATOM 391 N SER A 638 8.311 -5.255 -4.137 1.00 0.17 N ATOM 392 CA SER A 638 7.994 -6.682 -4.192 1.00 0.16 C ATOM 393 C SER A 638 6.791 -6.933 -5.099 1.00 0.16 C ATOM 394 O SER A 638 6.287 -6.009 -5.739 1.00 0.23 O ATOM 395 CB SER A 638 7.719 -7.220 -2.785 1.00 0.18 C ATOM 396 OG SER A 638 8.917 -7.322 -2.037 1.00 1.15 O ATOM 0 H SER A 638 7.501 -4.642 -4.229 1.00 0.17 H new ATOM 0 HA SER A 638 8.853 -7.209 -4.607 1.00 0.16 H new ATOM 0 HB2 SER A 638 7.020 -6.561 -2.270 1.00 0.18 H new ATOM 0 HB3 SER A 638 7.244 -8.199 -2.853 1.00 0.18 H new ATOM 0 HG SER A 638 9.173 -6.435 -1.708 1.00 1.15 H new ATOM 402 N THR A 639 6.331 -8.182 -5.154 1.00 0.16 N ATOM 403 CA THR A 639 5.194 -8.532 -5.996 1.00 0.18 C ATOM 404 C THR A 639 3.876 -8.330 -5.262 1.00 0.17 C ATOM 405 O THR A 639 3.695 -8.792 -4.135 1.00 0.19 O ATOM 406 CB THR A 639 5.278 -9.984 -6.494 1.00 0.22 C ATOM 407 OG1 THR A 639 4.006 -10.406 -7.000 1.00 0.29 O ATOM 408 CG2 THR A 639 5.727 -10.919 -5.382 1.00 0.22 C ATOM 0 H THR A 639 6.726 -8.962 -4.629 1.00 0.16 H new ATOM 0 HA THR A 639 5.230 -7.864 -6.856 1.00 0.18 H new ATOM 0 HB THR A 639 6.016 -10.024 -7.295 1.00 0.22 H new ATOM 0 HG1 THR A 639 4.070 -11.331 -7.316 1.00 0.29 H new ATOM 0 HG21 THR A 639 5.778 -11.939 -5.763 1.00 0.22 H new ATOM 0 HG22 THR A 639 6.712 -10.615 -5.027 1.00 0.22 H new ATOM 0 HG23 THR A 639 5.014 -10.874 -4.559 1.00 0.22 H new ATOM 416 N TRP A 640 2.963 -7.636 -5.930 1.00 0.16 N ATOM 417 CA TRP A 640 1.645 -7.329 -5.389 1.00 0.17 C ATOM 418 C TRP A 640 0.969 -8.551 -4.758 1.00 0.17 C ATOM 419 O TRP A 640 0.116 -8.404 -3.883 1.00 0.18 O ATOM 420 CB TRP A 640 0.772 -6.747 -6.507 1.00 0.20 C ATOM 421 CG TRP A 640 -0.694 -6.719 -6.201 1.00 0.21 C ATOM 422 CD1 TRP A 640 -1.617 -7.661 -6.548 1.00 0.23 C ATOM 423 CD2 TRP A 640 -1.407 -5.696 -5.497 1.00 0.23 C ATOM 424 NE1 TRP A 640 -2.864 -7.283 -6.105 1.00 0.25 N ATOM 425 CE2 TRP A 640 -2.759 -6.083 -5.456 1.00 0.26 C ATOM 426 CE3 TRP A 640 -1.035 -4.494 -4.897 1.00 0.25 C ATOM 427 CZ2 TRP A 640 -3.737 -5.309 -4.838 1.00 0.30 C ATOM 428 CZ3 TRP A 640 -2.007 -3.725 -4.282 1.00 0.30 C ATOM 429 CH2 TRP A 640 -3.344 -4.137 -4.257 1.00 0.32 C ATOM 0 H TRP A 640 3.117 -7.268 -6.869 1.00 0.16 H new ATOM 0 HA TRP A 640 1.768 -6.599 -4.589 1.00 0.17 H new ATOM 0 HB2 TRP A 640 1.105 -5.731 -6.719 1.00 0.20 H new ATOM 0 HB3 TRP A 640 0.930 -7.330 -7.414 1.00 0.20 H new ATOM 0 HD1 TRP A 640 -1.401 -8.570 -7.090 1.00 0.23 H new ATOM 0 HE1 TRP A 640 -3.726 -7.811 -6.239 1.00 0.25 H new ATOM 0 HE3 TRP A 640 -0.005 -4.168 -4.912 1.00 0.25 H new ATOM 0 HZ2 TRP A 640 -4.770 -5.624 -4.819 1.00 0.30 H new ATOM 0 HZ3 TRP A 640 -1.729 -2.792 -3.814 1.00 0.30 H new ATOM 0 HH2 TRP A 640 -4.080 -3.516 -3.768 1.00 0.32 H new ATOM 440 N GLU A 641 1.352 -9.750 -5.190 1.00 0.18 N ATOM 441 CA GLU A 641 0.758 -10.973 -4.655 1.00 0.19 C ATOM 442 C GLU A 641 1.304 -11.291 -3.271 1.00 0.16 C ATOM 443 O GLU A 641 0.550 -11.642 -2.356 1.00 0.15 O ATOM 444 CB GLU A 641 0.992 -12.139 -5.614 1.00 0.24 C ATOM 445 CG GLU A 641 -0.014 -13.265 -5.456 1.00 0.88 C ATOM 446 CD GLU A 641 0.365 -14.241 -4.360 1.00 1.77 C ATOM 447 OE1 GLU A 641 1.194 -15.138 -4.624 1.00 2.18 O ATOM 448 OE2 GLU A 641 -0.166 -14.108 -3.237 1.00 2.59 O ATOM 0 H GLU A 641 2.065 -9.901 -5.903 1.00 0.18 H new ATOM 0 HA GLU A 641 -0.316 -10.815 -4.557 1.00 0.19 H new ATOM 0 HB2 GLU A 641 0.954 -11.769 -6.639 1.00 0.24 H new ATOM 0 HB3 GLU A 641 1.995 -12.534 -5.455 1.00 0.24 H new ATOM 0 HG2 GLU A 641 -0.994 -12.842 -5.237 1.00 0.88 H new ATOM 0 HG3 GLU A 641 -0.103 -13.802 -6.400 1.00 0.88 H new ATOM 455 N LYS A 642 2.615 -11.198 -3.113 1.00 0.16 N ATOM 456 CA LYS A 642 3.211 -11.428 -1.811 1.00 0.16 C ATOM 457 C LYS A 642 2.609 -10.410 -0.861 1.00 0.15 C ATOM 458 O LYS A 642 2.270 -10.699 0.295 1.00 0.18 O ATOM 459 CB LYS A 642 4.731 -11.278 -1.866 1.00 0.17 C ATOM 460 CG LYS A 642 5.443 -12.508 -2.410 1.00 0.26 C ATOM 461 CD LYS A 642 6.949 -12.303 -2.477 1.00 1.28 C ATOM 462 CE LYS A 642 7.541 -12.038 -1.103 1.00 1.89 C ATOM 463 NZ LYS A 642 7.310 -13.176 -0.169 1.00 2.61 N ATOM 0 H LYS A 642 3.275 -10.969 -3.857 1.00 0.16 H new ATOM 0 HA LYS A 642 3.006 -12.444 -1.474 1.00 0.16 H new ATOM 0 HB2 LYS A 642 4.981 -10.418 -2.488 1.00 0.17 H new ATOM 0 HB3 LYS A 642 5.104 -11.066 -0.864 1.00 0.17 H new ATOM 0 HG2 LYS A 642 5.221 -13.367 -1.777 1.00 0.26 H new ATOM 0 HG3 LYS A 642 5.062 -12.738 -3.405 1.00 0.26 H new ATOM 0 HD2 LYS A 642 7.418 -13.186 -2.911 1.00 1.28 H new ATOM 0 HD3 LYS A 642 7.173 -11.466 -3.138 1.00 1.28 H new ATOM 0 HE2 LYS A 642 8.612 -11.858 -1.198 1.00 1.89 H new ATOM 0 HE3 LYS A 642 7.101 -11.132 -0.687 1.00 1.89 H new ATOM 0 HZ1 LYS A 642 7.882 -13.042 0.689 1.00 2.61 H new ATOM 0 HZ2 LYS A 642 6.303 -13.215 0.088 1.00 2.61 H new ATOM 0 HZ3 LYS A 642 7.584 -14.066 -0.632 1.00 2.61 H new ATOM 477 N GLU A 643 2.436 -9.212 -1.396 1.00 0.16 N ATOM 478 CA GLU A 643 1.853 -8.129 -0.647 1.00 0.20 C ATOM 479 C GLU A 643 0.386 -8.416 -0.393 1.00 0.15 C ATOM 480 O GLU A 643 -0.206 -7.880 0.544 1.00 0.15 O ATOM 481 CB GLU A 643 2.037 -6.808 -1.387 1.00 0.31 C ATOM 482 CG GLU A 643 3.462 -6.583 -1.873 1.00 0.36 C ATOM 483 CD GLU A 643 4.499 -6.996 -0.846 1.00 1.19 C ATOM 484 OE1 GLU A 643 4.541 -6.380 0.238 1.00 1.68 O ATOM 485 OE2 GLU A 643 5.265 -7.943 -1.124 1.00 1.68 O ATOM 0 H GLU A 643 2.695 -8.972 -2.353 1.00 0.16 H new ATOM 0 HA GLU A 643 2.360 -8.043 0.314 1.00 0.20 H new ATOM 0 HB2 GLU A 643 1.361 -6.781 -2.241 1.00 0.31 H new ATOM 0 HB3 GLU A 643 1.751 -5.988 -0.728 1.00 0.31 H new ATOM 0 HG2 GLU A 643 3.622 -7.146 -2.792 1.00 0.36 H new ATOM 0 HG3 GLU A 643 3.597 -5.529 -2.117 1.00 0.36 H new ATOM 492 N LEU A 644 -0.202 -9.268 -1.233 1.00 0.16 N ATOM 493 CA LEU A 644 -1.591 -9.639 -1.052 1.00 0.21 C ATOM 494 C LEU A 644 -1.749 -10.303 0.291 1.00 0.24 C ATOM 495 O LEU A 644 -2.242 -9.692 1.222 1.00 0.33 O ATOM 496 CB LEU A 644 -2.092 -10.602 -2.129 1.00 0.24 C ATOM 497 CG LEU A 644 -3.251 -10.101 -2.980 1.00 0.23 C ATOM 498 CD1 LEU A 644 -2.862 -8.841 -3.718 1.00 0.47 C ATOM 499 CD2 LEU A 644 -3.686 -11.186 -3.947 1.00 0.40 C ATOM 0 H LEU A 644 0.259 -9.704 -2.031 1.00 0.16 H new ATOM 0 HA LEU A 644 -2.181 -8.725 -1.122 1.00 0.21 H new ATOM 0 HB2 LEU A 644 -1.259 -10.843 -2.789 1.00 0.24 H new ATOM 0 HB3 LEU A 644 -2.396 -11.531 -1.646 1.00 0.24 H new ATOM 0 HG LEU A 644 -4.091 -9.859 -2.329 1.00 0.23 H new ATOM 0 HD11 LEU A 644 -3.703 -8.498 -4.321 1.00 0.47 H new ATOM 0 HD12 LEU A 644 -2.591 -8.067 -2.999 1.00 0.47 H new ATOM 0 HD13 LEU A 644 -2.011 -9.047 -4.367 1.00 0.47 H new ATOM 0 HD21 LEU A 644 -4.515 -10.822 -4.553 1.00 0.40 H new ATOM 0 HD22 LEU A 644 -2.851 -11.451 -4.596 1.00 0.40 H new ATOM 0 HD23 LEU A 644 -4.004 -12.066 -3.388 1.00 0.40 H new ATOM 511 N HIS A 645 -1.282 -11.543 0.406 1.00 0.22 N ATOM 512 CA HIS A 645 -1.424 -12.266 1.660 1.00 0.27 C ATOM 513 C HIS A 645 -1.139 -11.350 2.845 1.00 0.24 C ATOM 514 O HIS A 645 -1.878 -11.364 3.842 1.00 0.25 O ATOM 515 CB HIS A 645 -0.553 -13.531 1.701 1.00 0.32 C ATOM 516 CG HIS A 645 0.925 -13.293 1.652 1.00 0.31 C ATOM 517 ND1 HIS A 645 1.610 -12.795 2.733 1.00 0.87 N ATOM 518 CD2 HIS A 645 1.802 -13.542 0.648 1.00 1.01 C ATOM 519 CE1 HIS A 645 2.880 -12.756 2.371 1.00 0.55 C ATOM 520 NE2 HIS A 645 3.045 -13.197 1.114 1.00 0.70 N ATOM 0 H HIS A 645 -0.812 -12.057 -0.339 1.00 0.22 H new ATOM 0 HA HIS A 645 -2.459 -12.600 1.731 1.00 0.27 H new ATOM 0 HB2 HIS A 645 -0.785 -14.083 2.612 1.00 0.32 H new ATOM 0 HB3 HIS A 645 -0.829 -14.170 0.862 1.00 0.32 H new ATOM 0 HD2 HIS A 645 1.567 -13.936 -0.330 1.00 1.01 H new ATOM 0 HE1 HIS A 645 3.683 -12.413 3.006 1.00 0.55 H new ATOM 0 HE2 HIS A 645 3.926 -13.263 0.603 1.00 0.70 H new ATOM 528 N LYS A 646 -0.118 -10.501 2.698 1.00 0.21 N ATOM 529 CA LYS A 646 0.258 -9.571 3.762 1.00 0.22 C ATOM 530 C LYS A 646 -0.945 -8.768 4.265 1.00 0.19 C ATOM 531 O LYS A 646 -1.149 -8.631 5.471 1.00 0.22 O ATOM 532 CB LYS A 646 1.343 -8.609 3.267 1.00 0.26 C ATOM 533 CG LYS A 646 2.696 -9.266 3.039 1.00 0.38 C ATOM 534 CD LYS A 646 3.636 -9.054 4.219 1.00 0.66 C ATOM 535 CE LYS A 646 3.157 -9.786 5.463 1.00 1.85 C ATOM 536 NZ LYS A 646 4.073 -9.576 6.618 1.00 2.51 N ATOM 0 H LYS A 646 0.458 -10.440 1.859 1.00 0.21 H new ATOM 0 HA LYS A 646 0.642 -10.164 4.592 1.00 0.22 H new ATOM 0 HB2 LYS A 646 1.011 -8.152 2.335 1.00 0.26 H new ATOM 0 HB3 LYS A 646 1.459 -7.804 3.993 1.00 0.26 H new ATOM 0 HG2 LYS A 646 2.557 -10.334 2.872 1.00 0.38 H new ATOM 0 HG3 LYS A 646 3.150 -8.859 2.135 1.00 0.38 H new ATOM 0 HD2 LYS A 646 4.635 -9.402 3.955 1.00 0.66 H new ATOM 0 HD3 LYS A 646 3.716 -7.988 4.433 1.00 0.66 H new ATOM 0 HE2 LYS A 646 2.157 -9.440 5.725 1.00 1.85 H new ATOM 0 HE3 LYS A 646 3.080 -10.852 5.250 1.00 1.85 H new ATOM 0 HZ1 LYS A 646 3.711 -10.091 7.446 1.00 2.51 H new ATOM 0 HZ2 LYS A 646 5.021 -9.929 6.378 1.00 2.51 H new ATOM 0 HZ3 LYS A 646 4.127 -8.561 6.838 1.00 2.51 H new ATOM 550 N ILE A 647 -1.737 -8.242 3.333 1.00 0.16 N ATOM 551 CA ILE A 647 -2.909 -7.431 3.676 1.00 0.14 C ATOM 552 C ILE A 647 -4.226 -8.207 3.591 1.00 0.16 C ATOM 553 O ILE A 647 -5.043 -8.128 4.501 1.00 0.39 O ATOM 554 CB ILE A 647 -2.999 -6.211 2.748 1.00 0.15 C ATOM 555 CG1 ILE A 647 -2.933 -6.679 1.290 1.00 0.19 C ATOM 556 CG2 ILE A 647 -1.889 -5.221 3.077 1.00 0.26 C ATOM 557 CD1 ILE A 647 -2.550 -5.605 0.303 1.00 0.21 C ATOM 0 H ILE A 647 -1.590 -8.362 2.331 1.00 0.16 H new ATOM 0 HA ILE A 647 -2.771 -7.123 4.712 1.00 0.14 H new ATOM 0 HB ILE A 647 -3.948 -5.697 2.898 1.00 0.15 H new ATOM 0 HG12 ILE A 647 -2.214 -7.495 1.216 1.00 0.19 H new ATOM 0 HG13 ILE A 647 -3.905 -7.084 1.008 1.00 0.19 H new ATOM 0 HG21 ILE A 647 -1.961 -4.359 2.413 1.00 0.26 H new ATOM 0 HG22 ILE A 647 -1.990 -4.892 4.111 1.00 0.26 H new ATOM 0 HG23 ILE A 647 -0.920 -5.702 2.942 1.00 0.26 H new ATOM 0 HD11 ILE A 647 -2.528 -6.026 -0.702 1.00 0.21 H new ATOM 0 HD12 ILE A 647 -3.281 -4.797 0.343 1.00 0.21 H new ATOM 0 HD13 ILE A 647 -1.564 -5.215 0.554 1.00 0.21 H new ATOM 569 N VAL A 648 -4.431 -8.920 2.480 1.00 0.22 N ATOM 570 CA VAL A 648 -5.646 -9.705 2.242 1.00 0.21 C ATOM 571 C VAL A 648 -6.105 -10.445 3.489 1.00 0.17 C ATOM 572 O VAL A 648 -7.294 -10.737 3.629 1.00 0.15 O ATOM 573 CB VAL A 648 -5.467 -10.710 1.087 1.00 0.30 C ATOM 574 CG1 VAL A 648 -4.797 -10.049 -0.091 1.00 1.28 C ATOM 575 CG2 VAL A 648 -4.704 -11.937 1.547 1.00 0.89 C ATOM 0 H VAL A 648 -3.756 -8.969 1.717 1.00 0.22 H new ATOM 0 HA VAL A 648 -6.415 -8.984 1.964 1.00 0.21 H new ATOM 0 HB VAL A 648 -6.453 -11.044 0.765 1.00 0.30 H new ATOM 0 HG11 VAL A 648 -4.679 -10.774 -0.896 1.00 1.28 H new ATOM 0 HG12 VAL A 648 -5.410 -9.217 -0.438 1.00 1.28 H new ATOM 0 HG13 VAL A 648 -3.817 -9.678 0.209 1.00 1.28 H new ATOM 0 HG21 VAL A 648 -4.592 -12.630 0.713 1.00 0.89 H new ATOM 0 HG22 VAL A 648 -3.719 -11.639 1.907 1.00 0.89 H new ATOM 0 HG23 VAL A 648 -5.252 -12.425 2.353 1.00 0.89 H new ATOM 585 N PHE A 649 -5.172 -10.773 4.392 1.00 0.20 N ATOM 586 CA PHE A 649 -5.555 -11.428 5.643 1.00 0.23 C ATOM 587 C PHE A 649 -6.626 -10.587 6.349 1.00 0.22 C ATOM 588 O PHE A 649 -7.207 -10.997 7.353 1.00 0.30 O ATOM 589 CB PHE A 649 -4.338 -11.613 6.553 1.00 0.29 C ATOM 590 CG PHE A 649 -3.817 -13.022 6.583 1.00 1.30 C ATOM 591 CD1 PHE A 649 -3.278 -13.602 5.445 1.00 2.32 C ATOM 592 CD2 PHE A 649 -3.864 -13.767 7.750 1.00 1.62 C ATOM 593 CE1 PHE A 649 -2.799 -14.899 5.471 1.00 3.53 C ATOM 594 CE2 PHE A 649 -3.386 -15.063 7.783 1.00 2.80 C ATOM 595 CZ PHE A 649 -2.853 -15.629 6.642 1.00 3.74 C ATOM 0 H PHE A 649 -4.173 -10.600 4.283 1.00 0.20 H new ATOM 0 HA PHE A 649 -5.959 -12.415 5.418 1.00 0.23 H new ATOM 0 HB2 PHE A 649 -3.542 -10.947 6.220 1.00 0.29 H new ATOM 0 HB3 PHE A 649 -4.603 -11.311 7.566 1.00 0.29 H new ATOM 0 HD1 PHE A 649 -3.232 -13.034 4.527 1.00 2.32 H new ATOM 0 HD2 PHE A 649 -4.280 -13.329 8.646 1.00 1.62 H new ATOM 0 HE1 PHE A 649 -2.383 -15.340 4.577 1.00 3.53 H new ATOM 0 HE2 PHE A 649 -3.429 -15.632 8.700 1.00 2.80 H new ATOM 0 HZ PHE A 649 -2.479 -16.642 6.665 1.00 3.74 H new ATOM 605 N ASP A 650 -6.862 -9.400 5.789 1.00 0.24 N ATOM 606 CA ASP A 650 -7.847 -8.453 6.285 1.00 0.32 C ATOM 607 C ASP A 650 -8.919 -8.220 5.218 1.00 0.31 C ATOM 608 O ASP A 650 -8.635 -8.325 4.024 1.00 0.25 O ATOM 609 CB ASP A 650 -7.162 -7.125 6.610 1.00 0.37 C ATOM 610 CG ASP A 650 -7.514 -6.614 7.994 1.00 0.55 C ATOM 611 OD1 ASP A 650 -6.994 -7.174 8.983 1.00 0.65 O ATOM 612 OD2 ASP A 650 -8.307 -5.655 8.090 1.00 0.68 O ATOM 0 H ASP A 650 -6.362 -9.069 4.964 1.00 0.24 H new ATOM 0 HA ASP A 650 -8.311 -8.856 7.186 1.00 0.32 H new ATOM 0 HB2 ASP A 650 -6.082 -7.249 6.536 1.00 0.37 H new ATOM 0 HB3 ASP A 650 -7.449 -6.380 5.867 1.00 0.37 H new ATOM 617 N PRO A 651 -10.161 -7.899 5.621 1.00 0.40 N ATOM 618 CA PRO A 651 -11.251 -7.656 4.675 1.00 0.44 C ATOM 619 C PRO A 651 -11.231 -6.245 4.107 1.00 0.45 C ATOM 620 O PRO A 651 -11.974 -5.937 3.174 1.00 0.51 O ATOM 621 CB PRO A 651 -12.495 -7.882 5.526 1.00 0.55 C ATOM 622 CG PRO A 651 -12.088 -7.470 6.901 1.00 0.67 C ATOM 623 CD PRO A 651 -10.611 -7.763 7.021 1.00 0.50 C ATOM 0 HA PRO A 651 -11.190 -8.302 3.799 1.00 0.44 H new ATOM 0 HB2 PRO A 651 -13.335 -7.288 5.166 1.00 0.55 H new ATOM 0 HB3 PRO A 651 -12.809 -8.926 5.501 1.00 0.55 H new ATOM 0 HG2 PRO A 651 -12.287 -6.411 7.063 1.00 0.67 H new ATOM 0 HG3 PRO A 651 -12.654 -8.019 7.653 1.00 0.67 H new ATOM 0 HD2 PRO A 651 -10.084 -6.958 7.534 1.00 0.50 H new ATOM 0 HD3 PRO A 651 -10.430 -8.675 7.589 1.00 0.50 H new ATOM 631 N ARG A 652 -10.387 -5.387 4.667 1.00 0.47 N ATOM 632 CA ARG A 652 -10.282 -4.022 4.179 1.00 0.52 C ATOM 633 C ARG A 652 -9.441 -3.995 2.908 1.00 0.38 C ATOM 634 O ARG A 652 -9.288 -2.954 2.271 1.00 0.34 O ATOM 635 CB ARG A 652 -9.694 -3.095 5.243 1.00 0.70 C ATOM 636 CG ARG A 652 -8.313 -3.496 5.721 1.00 0.61 C ATOM 637 CD ARG A 652 -7.736 -2.452 6.666 1.00 0.62 C ATOM 638 NE ARG A 652 -6.381 -2.787 7.096 1.00 1.22 N ATOM 639 CZ ARG A 652 -5.758 -2.184 8.105 1.00 1.42 C ATOM 640 NH1 ARG A 652 -6.364 -1.218 8.782 1.00 1.26 N ATOM 641 NH2 ARG A 652 -4.527 -2.547 8.435 1.00 2.28 N ATOM 0 H ARG A 652 -9.773 -5.610 5.450 1.00 0.47 H new ATOM 0 HA ARG A 652 -11.283 -3.657 3.950 1.00 0.52 H new ATOM 0 HB2 ARG A 652 -9.648 -2.083 4.842 1.00 0.70 H new ATOM 0 HB3 ARG A 652 -10.369 -3.068 6.099 1.00 0.70 H new ATOM 0 HG2 ARG A 652 -8.366 -4.460 6.227 1.00 0.61 H new ATOM 0 HG3 ARG A 652 -7.651 -3.622 4.865 1.00 0.61 H new ATOM 0 HD2 ARG A 652 -7.729 -1.481 6.171 1.00 0.62 H new ATOM 0 HD3 ARG A 652 -8.381 -2.360 7.540 1.00 0.62 H new ATOM 0 HE ARG A 652 -5.885 -3.524 6.595 1.00 1.22 H new ATOM 0 HH11 ARG A 652 -7.311 -0.935 8.530 1.00 1.26 H new ATOM 0 HH12 ARG A 652 -5.883 -0.758 9.555 1.00 1.26 H new ATOM 0 HH21 ARG A 652 -4.057 -3.289 7.915 1.00 2.28 H new ATOM 0 HH22 ARG A 652 -4.049 -2.085 9.209 1.00 2.28 H new ATOM 655 N TYR A 653 -8.888 -5.154 2.551 1.00 0.34 N ATOM 656 CA TYR A 653 -8.097 -5.279 1.337 1.00 0.24 C ATOM 657 C TYR A 653 -9.031 -5.215 0.134 1.00 0.19 C ATOM 658 O TYR A 653 -8.617 -4.922 -0.988 1.00 0.20 O ATOM 659 CB TYR A 653 -7.310 -6.601 1.330 1.00 0.22 C ATOM 660 CG TYR A 653 -7.021 -7.150 -0.056 1.00 0.23 C ATOM 661 CD1 TYR A 653 -5.987 -6.646 -0.841 1.00 0.27 C ATOM 662 CD2 TYR A 653 -7.799 -8.171 -0.584 1.00 0.28 C ATOM 663 CE1 TYR A 653 -5.742 -7.147 -2.106 1.00 0.34 C ATOM 664 CE2 TYR A 653 -7.561 -8.673 -1.847 1.00 0.35 C ATOM 665 CZ TYR A 653 -6.532 -8.159 -2.604 1.00 0.37 C ATOM 666 OH TYR A 653 -6.293 -8.659 -3.864 1.00 0.48 O ATOM 0 H TYR A 653 -8.976 -6.017 3.088 1.00 0.34 H new ATOM 0 HA TYR A 653 -7.377 -4.462 1.291 1.00 0.24 H new ATOM 0 HB2 TYR A 653 -6.365 -6.450 1.852 1.00 0.22 H new ATOM 0 HB3 TYR A 653 -7.871 -7.347 1.894 1.00 0.22 H new ATOM 0 HD1 TYR A 653 -5.366 -5.851 -0.455 1.00 0.27 H new ATOM 0 HD2 TYR A 653 -8.606 -8.580 0.005 1.00 0.28 H new ATOM 0 HE1 TYR A 653 -4.935 -6.746 -2.701 1.00 0.34 H new ATOM 0 HE2 TYR A 653 -8.180 -9.466 -2.240 1.00 0.35 H new ATOM 0 HH TYR A 653 -6.939 -9.369 -4.062 1.00 0.48 H new ATOM 676 N LEU A 654 -10.306 -5.483 0.399 1.00 0.23 N ATOM 677 CA LEU A 654 -11.327 -5.479 -0.634 1.00 0.26 C ATOM 678 C LEU A 654 -12.113 -4.169 -0.634 1.00 0.28 C ATOM 679 O LEU A 654 -13.299 -4.147 -0.967 1.00 0.38 O ATOM 680 CB LEU A 654 -12.277 -6.658 -0.422 1.00 0.34 C ATOM 681 CG LEU A 654 -11.590 -8.016 -0.265 1.00 0.39 C ATOM 682 CD1 LEU A 654 -12.596 -9.086 0.124 1.00 0.46 C ATOM 683 CD2 LEU A 654 -10.870 -8.398 -1.547 1.00 0.40 C ATOM 0 H LEU A 654 -10.655 -5.707 1.331 1.00 0.23 H new ATOM 0 HA LEU A 654 -10.834 -5.574 -1.602 1.00 0.26 H new ATOM 0 HB2 LEU A 654 -12.879 -6.466 0.466 1.00 0.34 H new ATOM 0 HB3 LEU A 654 -12.964 -6.710 -1.267 1.00 0.34 H new ATOM 0 HG LEU A 654 -10.853 -7.937 0.534 1.00 0.39 H new ATOM 0 HD11 LEU A 654 -12.086 -10.043 0.230 1.00 0.46 H new ATOM 0 HD12 LEU A 654 -13.065 -8.818 1.071 1.00 0.46 H new ATOM 0 HD13 LEU A 654 -13.360 -9.166 -0.650 1.00 0.46 H new ATOM 0 HD21 LEU A 654 -10.387 -9.366 -1.418 1.00 0.40 H new ATOM 0 HD22 LEU A 654 -11.589 -8.457 -2.364 1.00 0.40 H new ATOM 0 HD23 LEU A 654 -10.117 -7.645 -1.780 1.00 0.40 H new ATOM 695 N LEU A 655 -11.446 -3.080 -0.260 1.00 0.24 N ATOM 696 CA LEU A 655 -12.088 -1.770 -0.214 1.00 0.27 C ATOM 697 C LEU A 655 -12.167 -1.129 -1.598 1.00 0.23 C ATOM 698 O LEU A 655 -13.226 -1.124 -2.225 1.00 0.27 O ATOM 699 CB LEU A 655 -11.344 -0.843 0.751 1.00 0.30 C ATOM 700 CG LEU A 655 -11.616 -1.094 2.238 1.00 0.39 C ATOM 701 CD1 LEU A 655 -10.728 -0.209 3.098 1.00 0.43 C ATOM 702 CD2 LEU A 655 -13.083 -0.850 2.565 1.00 0.43 C ATOM 0 H LEU A 655 -10.464 -3.079 0.015 1.00 0.24 H new ATOM 0 HA LEU A 655 -13.107 -1.919 0.144 1.00 0.27 H new ATOM 0 HB2 LEU A 655 -10.273 -0.943 0.572 1.00 0.30 H new ATOM 0 HB3 LEU A 655 -11.612 0.188 0.518 1.00 0.30 H new ATOM 0 HG LEU A 655 -11.384 -2.136 2.457 1.00 0.39 H new ATOM 0 HD11 LEU A 655 -10.934 -0.400 4.151 1.00 0.43 H new ATOM 0 HD12 LEU A 655 -9.681 -0.429 2.887 1.00 0.43 H new ATOM 0 HD13 LEU A 655 -10.931 0.838 2.873 1.00 0.43 H new ATOM 0 HD21 LEU A 655 -13.255 -1.034 3.626 1.00 0.43 H new ATOM 0 HD22 LEU A 655 -13.342 0.182 2.329 1.00 0.43 H new ATOM 0 HD23 LEU A 655 -13.704 -1.524 1.975 1.00 0.43 H new ATOM 714 N LEU A 656 -11.046 -0.588 -2.072 1.00 0.17 N ATOM 715 CA LEU A 656 -11.011 0.062 -3.380 1.00 0.16 C ATOM 716 C LEU A 656 -11.098 -0.953 -4.508 1.00 0.18 C ATOM 717 O LEU A 656 -10.688 -2.105 -4.361 1.00 0.31 O ATOM 718 CB LEU A 656 -9.733 0.895 -3.560 1.00 0.16 C ATOM 719 CG LEU A 656 -9.637 2.174 -2.721 1.00 0.19 C ATOM 720 CD1 LEU A 656 -10.892 3.019 -2.875 1.00 0.22 C ATOM 721 CD2 LEU A 656 -9.387 1.846 -1.259 1.00 0.19 C ATOM 0 H LEU A 656 -10.156 -0.587 -1.574 1.00 0.17 H new ATOM 0 HA LEU A 656 -11.878 0.721 -3.422 1.00 0.16 H new ATOM 0 HB2 LEU A 656 -8.876 0.264 -3.323 1.00 0.16 H new ATOM 0 HB3 LEU A 656 -9.647 1.168 -4.612 1.00 0.16 H new ATOM 0 HG LEU A 656 -8.790 2.753 -3.088 1.00 0.19 H new ATOM 0 HD11 LEU A 656 -10.800 3.921 -2.270 1.00 0.22 H new ATOM 0 HD12 LEU A 656 -11.018 3.295 -3.922 1.00 0.22 H new ATOM 0 HD13 LEU A 656 -11.759 2.447 -2.544 1.00 0.22 H new ATOM 0 HD21 LEU A 656 -9.323 2.770 -0.685 1.00 0.19 H new ATOM 0 HD22 LEU A 656 -10.207 1.238 -0.877 1.00 0.19 H new ATOM 0 HD23 LEU A 656 -8.452 1.294 -1.165 1.00 0.19 H new ATOM 733 N ASN A 657 -11.638 -0.511 -5.637 1.00 0.19 N ATOM 734 CA ASN A 657 -11.763 -1.358 -6.810 1.00 0.20 C ATOM 735 C ASN A 657 -10.410 -1.457 -7.509 1.00 0.19 C ATOM 736 O ASN A 657 -9.506 -0.684 -7.208 1.00 0.18 O ATOM 737 CB ASN A 657 -12.815 -0.783 -7.763 1.00 0.25 C ATOM 738 CG ASN A 657 -14.136 -0.519 -7.069 1.00 0.67 C ATOM 739 OD1 ASN A 657 -15.018 -1.377 -7.038 1.00 1.76 O ATOM 740 ND2 ASN A 657 -14.276 0.674 -6.504 1.00 0.48 N ATOM 0 H ASN A 657 -11.997 0.435 -5.762 1.00 0.19 H new ATOM 0 HA ASN A 657 -12.082 -2.355 -6.506 1.00 0.20 H new ATOM 0 HB2 ASN A 657 -12.442 0.146 -8.195 1.00 0.25 H new ATOM 0 HB3 ASN A 657 -12.973 -1.477 -8.588 1.00 0.25 H new ATOM 0 HD21 ASN A 657 -15.142 0.910 -6.019 1.00 0.48 H new ATOM 0 HD22 ASN A 657 -13.518 1.354 -6.555 1.00 0.48 H new ATOM 747 N PRO A 658 -10.245 -2.411 -8.442 1.00 0.23 N ATOM 748 CA PRO A 658 -8.982 -2.599 -9.180 1.00 0.27 C ATOM 749 C PRO A 658 -8.465 -1.321 -9.836 1.00 0.26 C ATOM 750 O PRO A 658 -7.385 -1.312 -10.429 1.00 0.30 O ATOM 751 CB PRO A 658 -9.360 -3.636 -10.235 1.00 0.31 C ATOM 752 CG PRO A 658 -10.424 -4.422 -9.565 1.00 0.48 C ATOM 753 CD PRO A 658 -11.254 -3.406 -8.840 1.00 0.27 C ATOM 0 HA PRO A 658 -8.169 -2.902 -8.521 1.00 0.27 H new ATOM 0 HB2 PRO A 658 -9.721 -3.167 -11.151 1.00 0.31 H new ATOM 0 HB3 PRO A 658 -8.510 -4.260 -10.510 1.00 0.31 H new ATOM 0 HG2 PRO A 658 -11.021 -4.976 -10.289 1.00 0.48 H new ATOM 0 HG3 PRO A 658 -10.001 -5.152 -8.875 1.00 0.48 H new ATOM 0 HD2 PRO A 658 -12.022 -2.974 -9.482 1.00 0.27 H new ATOM 0 HD3 PRO A 658 -11.764 -3.836 -7.978 1.00 0.27 H new ATOM 761 N LYS A 659 -9.237 -0.247 -9.728 1.00 0.24 N ATOM 762 CA LYS A 659 -8.845 1.035 -10.293 1.00 0.26 C ATOM 763 C LYS A 659 -8.198 1.887 -9.210 1.00 0.24 C ATOM 764 O LYS A 659 -7.017 2.238 -9.292 1.00 0.25 O ATOM 765 CB LYS A 659 -10.061 1.757 -10.878 1.00 0.29 C ATOM 766 CG LYS A 659 -9.736 3.121 -11.468 1.00 1.19 C ATOM 767 CD LYS A 659 -10.962 3.764 -12.098 1.00 1.90 C ATOM 768 CE LYS A 659 -11.417 3.011 -13.338 1.00 2.45 C ATOM 769 NZ LYS A 659 -12.636 3.619 -13.941 1.00 2.98 N ATOM 0 H LYS A 659 -10.140 -0.240 -9.253 1.00 0.24 H new ATOM 0 HA LYS A 659 -8.129 0.867 -11.097 1.00 0.26 H new ATOM 0 HB2 LYS A 659 -10.506 1.132 -11.653 1.00 0.29 H new ATOM 0 HB3 LYS A 659 -10.811 1.878 -10.097 1.00 0.29 H new ATOM 0 HG2 LYS A 659 -9.344 3.772 -10.687 1.00 1.19 H new ATOM 0 HG3 LYS A 659 -8.953 3.016 -12.219 1.00 1.19 H new ATOM 0 HD2 LYS A 659 -11.773 3.791 -11.370 1.00 1.90 H new ATOM 0 HD3 LYS A 659 -10.736 4.797 -12.362 1.00 1.90 H new ATOM 0 HE2 LYS A 659 -10.613 3.004 -14.074 1.00 2.45 H new ATOM 0 HE3 LYS A 659 -11.620 1.972 -13.078 1.00 2.45 H new ATOM 0 HZ1 LYS A 659 -12.914 3.077 -14.784 1.00 2.98 H new ATOM 0 HZ2 LYS A 659 -13.411 3.603 -13.248 1.00 2.98 H new ATOM 0 HZ3 LYS A 659 -12.435 4.602 -14.213 1.00 2.98 H new ATOM 783 N GLU A 660 -8.981 2.199 -8.184 1.00 0.23 N ATOM 784 CA GLU A 660 -8.495 2.996 -7.071 1.00 0.21 C ATOM 785 C GLU A 660 -7.425 2.232 -6.301 1.00 0.21 C ATOM 786 O GLU A 660 -6.570 2.830 -5.653 1.00 0.21 O ATOM 787 CB GLU A 660 -9.644 3.370 -6.135 1.00 0.23 C ATOM 788 CG GLU A 660 -10.740 4.176 -6.809 1.00 0.26 C ATOM 789 CD GLU A 660 -10.234 5.484 -7.387 1.00 1.11 C ATOM 790 OE1 GLU A 660 -9.798 5.487 -8.557 1.00 1.47 O ATOM 791 OE2 GLU A 660 -10.276 6.505 -6.669 1.00 1.61 O ATOM 0 H GLU A 660 -9.956 1.910 -8.102 1.00 0.23 H new ATOM 0 HA GLU A 660 -8.059 3.911 -7.471 1.00 0.21 H new ATOM 0 HB2 GLU A 660 -10.076 2.459 -5.722 1.00 0.23 H new ATOM 0 HB3 GLU A 660 -9.247 3.942 -5.297 1.00 0.23 H new ATOM 0 HG2 GLU A 660 -11.186 3.580 -7.605 1.00 0.26 H new ATOM 0 HG3 GLU A 660 -11.529 4.384 -6.086 1.00 0.26 H new ATOM 798 N ARG A 661 -7.470 0.904 -6.387 1.00 0.23 N ATOM 799 CA ARG A 661 -6.503 0.065 -5.694 1.00 0.25 C ATOM 800 C ARG A 661 -5.182 0.044 -6.453 1.00 0.23 C ATOM 801 O ARG A 661 -4.109 -0.061 -5.857 1.00 0.28 O ATOM 802 CB ARG A 661 -7.054 -1.353 -5.537 1.00 0.31 C ATOM 803 CG ARG A 661 -6.175 -2.261 -4.698 1.00 0.89 C ATOM 804 CD ARG A 661 -6.951 -3.461 -4.183 1.00 0.68 C ATOM 805 NE ARG A 661 -7.548 -4.238 -5.267 1.00 1.40 N ATOM 806 CZ ARG A 661 -8.331 -5.295 -5.072 1.00 1.87 C ATOM 807 NH1 ARG A 661 -8.602 -5.707 -3.840 1.00 2.10 N ATOM 808 NH2 ARG A 661 -8.843 -5.944 -6.110 1.00 2.77 N ATOM 0 H ARG A 661 -8.165 0.390 -6.929 1.00 0.23 H new ATOM 0 HA ARG A 661 -6.324 0.480 -4.702 1.00 0.25 H new ATOM 0 HB2 ARG A 661 -8.044 -1.300 -5.083 1.00 0.31 H new ATOM 0 HB3 ARG A 661 -7.179 -1.796 -6.525 1.00 0.31 H new ATOM 0 HG2 ARG A 661 -5.328 -2.602 -5.293 1.00 0.89 H new ATOM 0 HG3 ARG A 661 -5.768 -1.700 -3.856 1.00 0.89 H new ATOM 0 HD2 ARG A 661 -6.285 -4.101 -3.603 1.00 0.68 H new ATOM 0 HD3 ARG A 661 -7.735 -3.121 -3.507 1.00 0.68 H new ATOM 0 HE ARG A 661 -7.353 -3.954 -6.227 1.00 1.40 H new ATOM 0 HH11 ARG A 661 -8.209 -5.213 -3.039 1.00 2.10 H new ATOM 0 HH12 ARG A 661 -9.203 -6.518 -3.694 1.00 2.10 H new ATOM 0 HH21 ARG A 661 -8.636 -5.632 -7.059 1.00 2.77 H new ATOM 0 HH22 ARG A 661 -9.443 -6.755 -5.959 1.00 2.77 H new ATOM 822 N LYS A 662 -5.271 0.156 -7.776 1.00 0.21 N ATOM 823 CA LYS A 662 -4.088 0.162 -8.624 1.00 0.25 C ATOM 824 C LYS A 662 -3.241 1.398 -8.347 1.00 0.24 C ATOM 825 O LYS A 662 -2.015 1.319 -8.274 1.00 0.31 O ATOM 826 CB LYS A 662 -4.491 0.123 -10.100 1.00 0.28 C ATOM 827 CG LYS A 662 -3.316 -0.010 -11.059 1.00 0.74 C ATOM 828 CD LYS A 662 -2.597 -1.341 -10.894 1.00 1.40 C ATOM 829 CE LYS A 662 -1.392 -1.218 -9.973 1.00 1.78 C ATOM 830 NZ LYS A 662 -0.729 -2.532 -9.750 1.00 2.56 N ATOM 0 H LYS A 662 -6.152 0.244 -8.282 1.00 0.21 H new ATOM 0 HA LYS A 662 -3.497 -0.725 -8.397 1.00 0.25 H new ATOM 0 HB2 LYS A 662 -5.172 -0.713 -10.258 1.00 0.28 H new ATOM 0 HB3 LYS A 662 -5.042 1.033 -10.340 1.00 0.28 H new ATOM 0 HG2 LYS A 662 -3.672 0.086 -12.085 1.00 0.74 H new ATOM 0 HG3 LYS A 662 -2.614 0.806 -10.888 1.00 0.74 H new ATOM 0 HD2 LYS A 662 -3.289 -2.081 -10.492 1.00 1.40 H new ATOM 0 HD3 LYS A 662 -2.274 -1.704 -11.870 1.00 1.40 H new ATOM 0 HE2 LYS A 662 -0.676 -0.518 -10.403 1.00 1.78 H new ATOM 0 HE3 LYS A 662 -1.707 -0.803 -9.016 1.00 1.78 H new ATOM 0 HZ1 LYS A 662 0.298 -2.393 -9.668 1.00 2.56 H new ATOM 0 HZ2 LYS A 662 -1.092 -2.960 -8.874 1.00 2.56 H new ATOM 0 HZ3 LYS A 662 -0.930 -3.163 -10.552 1.00 2.56 H new ATOM 844 N GLN A 663 -3.906 2.539 -8.190 1.00 0.21 N ATOM 845 CA GLN A 663 -3.214 3.791 -7.912 1.00 0.23 C ATOM 846 C GLN A 663 -2.587 3.762 -6.525 1.00 0.16 C ATOM 847 O GLN A 663 -1.440 4.153 -6.356 1.00 0.21 O ATOM 848 CB GLN A 663 -4.162 4.996 -8.024 1.00 0.33 C ATOM 849 CG GLN A 663 -5.635 4.632 -8.121 1.00 0.62 C ATOM 850 CD GLN A 663 -6.547 5.772 -7.714 1.00 0.57 C ATOM 851 OE1 GLN A 663 -6.968 5.769 -6.453 1.00 1.12 O flip ATOM 852 NE2 GLN A 663 -6.883 6.636 -8.524 1.00 0.48 N flip ATOM 0 H GLN A 663 -4.921 2.621 -8.251 1.00 0.21 H new ATOM 0 HA GLN A 663 -2.429 3.900 -8.660 1.00 0.23 H new ATOM 0 HB2 GLN A 663 -4.016 5.639 -7.156 1.00 0.33 H new ATOM 0 HB3 GLN A 663 -3.886 5.579 -8.903 1.00 0.33 H new ATOM 0 HG2 GLN A 663 -5.865 4.336 -9.144 1.00 0.62 H new ATOM 0 HG3 GLN A 663 -5.834 3.768 -7.486 1.00 0.62 H new ATOM 0 HE21 GLN A 663 -6.536 6.599 -9.482 1.00 0.48 H new ATOM 0 HE22 GLN A 663 -7.509 7.389 -8.237 1.00 0.48 H new ATOM 861 N VAL A 664 -3.342 3.287 -5.540 1.00 0.15 N ATOM 862 CA VAL A 664 -2.854 3.218 -4.164 1.00 0.13 C ATOM 863 C VAL A 664 -1.559 2.409 -4.063 1.00 0.11 C ATOM 864 O VAL A 664 -0.692 2.720 -3.247 1.00 0.16 O ATOM 865 CB VAL A 664 -3.917 2.613 -3.223 1.00 0.19 C ATOM 866 CG1 VAL A 664 -3.365 2.445 -1.816 1.00 0.35 C ATOM 867 CG2 VAL A 664 -5.161 3.486 -3.201 1.00 0.16 C ATOM 0 H VAL A 664 -4.294 2.944 -5.667 1.00 0.15 H new ATOM 0 HA VAL A 664 -2.647 4.242 -3.853 1.00 0.13 H new ATOM 0 HB VAL A 664 -4.186 1.627 -3.603 1.00 0.19 H new ATOM 0 HG11 VAL A 664 -4.134 2.017 -1.172 1.00 0.35 H new ATOM 0 HG12 VAL A 664 -2.501 1.781 -1.841 1.00 0.35 H new ATOM 0 HG13 VAL A 664 -3.064 3.417 -1.425 1.00 0.35 H new ATOM 0 HG21 VAL A 664 -5.902 3.047 -2.533 1.00 0.16 H new ATOM 0 HG22 VAL A 664 -4.899 4.483 -2.847 1.00 0.16 H new ATOM 0 HG23 VAL A 664 -5.575 3.555 -4.207 1.00 0.16 H new ATOM 877 N PHE A 665 -1.427 1.381 -4.896 1.00 0.17 N ATOM 878 CA PHE A 665 -0.231 0.539 -4.880 1.00 0.19 C ATOM 879 C PHE A 665 0.962 1.231 -5.537 1.00 0.17 C ATOM 880 O PHE A 665 2.013 1.386 -4.917 1.00 0.20 O ATOM 881 CB PHE A 665 -0.504 -0.792 -5.582 1.00 0.26 C ATOM 882 CG PHE A 665 0.689 -1.711 -5.618 1.00 0.34 C ATOM 883 CD1 PHE A 665 1.339 -2.071 -4.447 1.00 0.44 C ATOM 884 CD2 PHE A 665 1.159 -2.214 -6.821 1.00 0.48 C ATOM 885 CE1 PHE A 665 2.434 -2.915 -4.477 1.00 0.61 C ATOM 886 CE2 PHE A 665 2.253 -3.057 -6.857 1.00 0.65 C ATOM 887 CZ PHE A 665 2.891 -3.409 -5.683 1.00 0.71 C ATOM 0 H PHE A 665 -2.127 1.111 -5.587 1.00 0.17 H new ATOM 0 HA PHE A 665 0.019 0.355 -3.835 1.00 0.19 H new ATOM 0 HB2 PHE A 665 -1.327 -1.298 -5.076 1.00 0.26 H new ATOM 0 HB3 PHE A 665 -0.831 -0.594 -6.603 1.00 0.26 H new ATOM 0 HD1 PHE A 665 0.986 -1.688 -3.501 1.00 0.44 H new ATOM 0 HD2 PHE A 665 0.664 -1.944 -7.742 1.00 0.48 H new ATOM 0 HE1 PHE A 665 2.931 -3.188 -3.558 1.00 0.61 H new ATOM 0 HE2 PHE A 665 2.609 -3.440 -7.802 1.00 0.65 H new ATOM 0 HZ PHE A 665 3.745 -4.069 -5.708 1.00 0.71 H new ATOM 897 N ASP A 666 0.796 1.644 -6.789 1.00 0.19 N ATOM 898 CA ASP A 666 1.872 2.300 -7.530 1.00 0.19 C ATOM 899 C ASP A 666 2.289 3.604 -6.857 1.00 0.18 C ATOM 900 O ASP A 666 3.459 3.988 -6.889 1.00 0.29 O ATOM 901 CB ASP A 666 1.429 2.578 -8.967 1.00 0.22 C ATOM 902 CG ASP A 666 2.548 3.145 -9.817 1.00 0.91 C ATOM 903 OD1 ASP A 666 2.720 4.382 -9.823 1.00 1.85 O ATOM 904 OD2 ASP A 666 3.251 2.353 -10.478 1.00 0.98 O ATOM 0 H ASP A 666 -0.072 1.537 -7.313 1.00 0.19 H new ATOM 0 HA ASP A 666 2.731 1.629 -7.540 1.00 0.19 H new ATOM 0 HB2 ASP A 666 1.066 1.654 -9.418 1.00 0.22 H new ATOM 0 HB3 ASP A 666 0.593 3.278 -8.958 1.00 0.22 H new ATOM 909 N GLN A 667 1.323 4.271 -6.244 1.00 0.16 N ATOM 910 CA GLN A 667 1.565 5.538 -5.572 1.00 0.14 C ATOM 911 C GLN A 667 2.268 5.332 -4.241 1.00 0.13 C ATOM 912 O GLN A 667 3.071 6.162 -3.826 1.00 0.15 O ATOM 913 CB GLN A 667 0.244 6.280 -5.365 1.00 0.15 C ATOM 914 CG GLN A 667 -0.187 7.076 -6.576 1.00 0.20 C ATOM 915 CD GLN A 667 0.675 8.301 -6.808 1.00 0.29 C ATOM 916 OE1 GLN A 667 0.382 9.386 -6.304 1.00 1.05 O ATOM 917 NE2 GLN A 667 1.748 8.133 -7.572 1.00 1.16 N ATOM 0 H GLN A 667 0.355 3.952 -6.198 1.00 0.16 H new ATOM 0 HA GLN A 667 2.219 6.139 -6.205 1.00 0.14 H new ATOM 0 HB2 GLN A 667 -0.535 5.560 -5.116 1.00 0.15 H new ATOM 0 HB3 GLN A 667 0.342 6.952 -4.512 1.00 0.15 H new ATOM 0 HG2 GLN A 667 -0.148 6.437 -7.458 1.00 0.20 H new ATOM 0 HG3 GLN A 667 -1.225 7.385 -6.452 1.00 0.20 H new ATOM 0 HE21 GLN A 667 1.953 7.216 -7.969 1.00 1.16 H new ATOM 0 HE22 GLN A 667 2.368 8.921 -7.762 1.00 1.16 H new ATOM 926 N TYR A 668 1.970 4.218 -3.581 1.00 0.13 N ATOM 927 CA TYR A 668 2.576 3.909 -2.299 1.00 0.14 C ATOM 928 C TYR A 668 4.014 3.460 -2.496 1.00 0.14 C ATOM 929 O TYR A 668 4.932 3.978 -1.863 1.00 0.17 O ATOM 930 CB TYR A 668 1.779 2.812 -1.601 1.00 0.17 C ATOM 931 CG TYR A 668 2.456 2.261 -0.373 1.00 0.20 C ATOM 932 CD1 TYR A 668 2.459 2.967 0.820 1.00 0.35 C ATOM 933 CD2 TYR A 668 3.097 1.032 -0.413 1.00 0.27 C ATOM 934 CE1 TYR A 668 3.082 2.462 1.942 1.00 0.39 C ATOM 935 CE2 TYR A 668 3.721 0.519 0.702 1.00 0.30 C ATOM 936 CZ TYR A 668 3.713 1.237 1.879 1.00 0.30 C ATOM 937 OH TYR A 668 4.336 0.731 2.997 1.00 0.36 O ATOM 0 H TYR A 668 1.311 3.516 -3.917 1.00 0.13 H new ATOM 0 HA TYR A 668 2.569 4.805 -1.678 1.00 0.14 H new ATOM 0 HB2 TYR A 668 0.802 3.207 -1.321 1.00 0.17 H new ATOM 0 HB3 TYR A 668 1.604 1.998 -2.305 1.00 0.17 H new ATOM 0 HD1 TYR A 668 1.966 3.927 0.872 1.00 0.35 H new ATOM 0 HD2 TYR A 668 3.107 0.468 -1.334 1.00 0.27 H new ATOM 0 HE1 TYR A 668 3.076 3.023 2.865 1.00 0.39 H new ATOM 0 HE2 TYR A 668 4.214 -0.441 0.655 1.00 0.30 H new ATOM 0 HH TYR A 668 3.734 0.105 3.452 1.00 0.36 H new ATOM 947 N VAL A 669 4.195 2.495 -3.385 1.00 0.14 N ATOM 948 CA VAL A 669 5.514 1.959 -3.676 1.00 0.16 C ATOM 949 C VAL A 669 6.439 3.035 -4.231 1.00 0.16 C ATOM 950 O VAL A 669 7.651 2.983 -4.032 1.00 0.21 O ATOM 951 CB VAL A 669 5.435 0.795 -4.681 1.00 0.18 C ATOM 952 CG1 VAL A 669 4.559 -0.323 -4.139 1.00 0.22 C ATOM 953 CG2 VAL A 669 4.918 1.280 -6.028 1.00 0.18 C ATOM 0 H VAL A 669 3.440 2.066 -3.920 1.00 0.14 H new ATOM 0 HA VAL A 669 5.920 1.591 -2.734 1.00 0.16 H new ATOM 0 HB VAL A 669 6.441 0.400 -4.826 1.00 0.18 H new ATOM 0 HG11 VAL A 669 4.516 -1.136 -4.864 1.00 0.22 H new ATOM 0 HG12 VAL A 669 4.979 -0.693 -3.204 1.00 0.22 H new ATOM 0 HG13 VAL A 669 3.553 0.057 -3.960 1.00 0.22 H new ATOM 0 HG21 VAL A 669 4.870 0.441 -6.723 1.00 0.18 H new ATOM 0 HG22 VAL A 669 3.922 1.705 -5.904 1.00 0.18 H new ATOM 0 HG23 VAL A 669 5.591 2.041 -6.423 1.00 0.18 H new ATOM 963 N LYS A 670 5.864 4.010 -4.925 1.00 0.15 N ATOM 964 CA LYS A 670 6.651 5.086 -5.514 1.00 0.17 C ATOM 965 C LYS A 670 7.215 6.022 -4.448 1.00 0.18 C ATOM 966 O LYS A 670 8.429 6.187 -4.337 1.00 0.23 O ATOM 967 CB LYS A 670 5.804 5.880 -6.512 1.00 0.20 C ATOM 968 CG LYS A 670 6.572 6.977 -7.229 1.00 0.73 C ATOM 969 CD LYS A 670 6.414 8.322 -6.535 1.00 1.01 C ATOM 970 CE LYS A 670 5.000 8.868 -6.672 1.00 1.79 C ATOM 971 NZ LYS A 670 4.868 10.220 -6.062 1.00 2.41 N ATOM 0 H LYS A 670 4.860 4.078 -5.093 1.00 0.15 H new ATOM 0 HA LYS A 670 7.491 4.629 -6.037 1.00 0.17 H new ATOM 0 HB2 LYS A 670 5.392 5.194 -7.252 1.00 0.20 H new ATOM 0 HB3 LYS A 670 4.960 6.325 -5.985 1.00 0.20 H new ATOM 0 HG2 LYS A 670 7.628 6.712 -7.273 1.00 0.73 H new ATOM 0 HG3 LYS A 670 6.220 7.055 -8.258 1.00 0.73 H new ATOM 0 HD2 LYS A 670 6.662 8.217 -5.479 1.00 1.01 H new ATOM 0 HD3 LYS A 670 7.121 9.035 -6.959 1.00 1.01 H new ATOM 0 HE2 LYS A 670 4.730 8.917 -7.727 1.00 1.79 H new ATOM 0 HE3 LYS A 670 4.298 8.184 -6.195 1.00 1.79 H new ATOM 0 HZ1 LYS A 670 3.891 10.558 -6.175 1.00 2.41 H new ATOM 0 HZ2 LYS A 670 5.101 10.168 -5.050 1.00 2.41 H new ATOM 0 HZ3 LYS A 670 5.519 10.879 -6.534 1.00 2.41 H new ATOM 985 N THR A 671 6.330 6.633 -3.666 1.00 0.17 N ATOM 986 CA THR A 671 6.754 7.567 -2.625 1.00 0.21 C ATOM 987 C THR A 671 7.513 6.867 -1.496 1.00 0.23 C ATOM 988 O THR A 671 8.592 7.312 -1.095 1.00 0.31 O ATOM 989 CB THR A 671 5.554 8.335 -2.034 1.00 0.24 C ATOM 990 OG1 THR A 671 5.983 9.146 -0.935 1.00 0.31 O ATOM 991 CG2 THR A 671 4.467 7.379 -1.569 1.00 0.23 C ATOM 0 H THR A 671 5.321 6.500 -3.731 1.00 0.17 H new ATOM 0 HA THR A 671 7.429 8.274 -3.108 1.00 0.21 H new ATOM 0 HB THR A 671 5.142 8.971 -2.818 1.00 0.24 H new ATOM 0 HG1 THR A 671 5.215 9.631 -0.567 1.00 0.31 H new ATOM 0 HG21 THR A 671 3.634 7.948 -1.157 1.00 0.23 H new ATOM 0 HG22 THR A 671 4.118 6.786 -2.414 1.00 0.23 H new ATOM 0 HG23 THR A 671 4.869 6.717 -0.802 1.00 0.23 H new ATOM 999 N ARG A 672 6.954 5.772 -0.994 1.00 0.25 N ATOM 1000 CA ARG A 672 7.577 5.025 0.096 1.00 0.31 C ATOM 1001 C ARG A 672 8.998 4.599 -0.258 1.00 0.32 C ATOM 1002 O ARG A 672 9.927 4.825 0.516 1.00 0.43 O ATOM 1003 CB ARG A 672 6.741 3.794 0.450 1.00 0.33 C ATOM 1004 CG ARG A 672 7.270 3.016 1.647 1.00 0.41 C ATOM 1005 CD ARG A 672 7.014 3.752 2.955 1.00 0.65 C ATOM 1006 NE ARG A 672 7.870 4.927 3.103 1.00 1.58 N ATOM 1007 CZ ARG A 672 7.719 5.836 4.062 1.00 2.28 C ATOM 1008 NH1 ARG A 672 6.744 5.711 4.954 1.00 2.40 N ATOM 1009 NH2 ARG A 672 8.543 6.872 4.131 1.00 3.34 N ATOM 0 H ARG A 672 6.071 5.381 -1.323 1.00 0.25 H new ATOM 0 HA ARG A 672 7.625 5.688 0.960 1.00 0.31 H new ATOM 0 HB2 ARG A 672 5.718 4.108 0.656 1.00 0.33 H new ATOM 0 HB3 ARG A 672 6.703 3.131 -0.414 1.00 0.33 H new ATOM 0 HG2 ARG A 672 6.795 2.035 1.682 1.00 0.41 H new ATOM 0 HG3 ARG A 672 8.340 2.848 1.528 1.00 0.41 H new ATOM 0 HD2 ARG A 672 5.969 4.058 2.999 1.00 0.65 H new ATOM 0 HD3 ARG A 672 7.183 3.073 3.791 1.00 0.65 H new ATOM 0 HE ARG A 672 8.627 5.058 2.432 1.00 1.58 H new ATOM 0 HH11 ARG A 672 6.107 4.916 4.905 1.00 2.40 H new ATOM 0 HH12 ARG A 672 6.632 6.410 5.688 1.00 2.40 H new ATOM 0 HH21 ARG A 672 9.294 6.973 3.448 1.00 3.34 H new ATOM 0 HH22 ARG A 672 8.426 7.568 4.867 1.00 3.34 H new ATOM 1023 N ALA A 673 9.164 3.983 -1.426 1.00 0.28 N ATOM 1024 CA ALA A 673 10.479 3.521 -1.859 1.00 0.33 C ATOM 1025 C ALA A 673 11.489 4.660 -1.887 1.00 0.40 C ATOM 1026 O ALA A 673 12.535 4.578 -1.251 1.00 0.56 O ATOM 1027 CB ALA A 673 10.394 2.861 -3.226 1.00 0.35 C ATOM 0 H ALA A 673 8.409 3.793 -2.085 1.00 0.28 H new ATOM 0 HA ALA A 673 10.822 2.784 -1.133 1.00 0.33 H new ATOM 0 HB1 ALA A 673 11.385 2.524 -3.530 1.00 0.35 H new ATOM 0 HB2 ALA A 673 9.720 2.006 -3.176 1.00 0.35 H new ATOM 0 HB3 ALA A 673 10.016 3.579 -3.954 1.00 0.35 H new ATOM 1033 N GLU A 674 11.166 5.719 -2.622 1.00 0.35 N ATOM 1034 CA GLU A 674 12.053 6.876 -2.740 1.00 0.43 C ATOM 1035 C GLU A 674 12.607 7.308 -1.383 1.00 0.48 C ATOM 1036 O GLU A 674 13.778 7.677 -1.271 1.00 0.60 O ATOM 1037 CB GLU A 674 11.312 8.045 -3.392 1.00 0.47 C ATOM 1038 CG GLU A 674 11.587 8.187 -4.879 1.00 0.58 C ATOM 1039 CD GLU A 674 13.033 8.542 -5.171 1.00 0.71 C ATOM 1040 OE1 GLU A 674 13.373 9.742 -5.110 1.00 0.83 O ATOM 1041 OE2 GLU A 674 13.825 7.620 -5.459 1.00 0.77 O ATOM 0 H GLU A 674 10.295 5.802 -3.147 1.00 0.35 H new ATOM 0 HA GLU A 674 12.894 6.581 -3.367 1.00 0.43 H new ATOM 0 HB2 GLU A 674 10.241 7.915 -3.240 1.00 0.47 H new ATOM 0 HB3 GLU A 674 11.595 8.970 -2.889 1.00 0.47 H new ATOM 0 HG2 GLU A 674 11.337 7.253 -5.382 1.00 0.58 H new ATOM 0 HG3 GLU A 674 10.936 8.957 -5.294 1.00 0.58 H new