USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 7 CYS SG : rot 17:sc= 1.66 USER MOD Set 1.2: A 10 CYS SG : rot 168:sc= 0.344 USER MOD Set 1.3: A 55 CYS SG : rot -52:sc= -1.22! USER MOD Set 1.4: A 58 CYS SG : rot 137:sc= 0.781 USER MOD Set 2.1: A 6 TYR OH : rot 166:sc= 0 USER MOD Set 2.2: A 13 LYS NZ :NH3+ -157:sc= 0.402 (180deg=-0.324) USER MOD Single : A 4 HIS : no HD1:sc= -0.0657 X(o=-0.066,f=-0.15) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.42) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.359 USER MOD Single : A 34 ASN : amide:sc= -0.75 X(o=-0.75,f=-0.72) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.093) USER MOD Single : A 53 THR OG1 : rot -112:sc= 0.27 USER MOD Single : A 59 GLN : amide:sc= -0.665 K(o=-0.67,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -2.837 4.192 -7.008 1.00 0.00 N ATOM 59 CA LEU A 3 -2.523 3.005 -6.223 1.00 0.00 C ATOM 60 C LEU A 3 -1.896 3.397 -4.895 1.00 0.00 C ATOM 61 O LEU A 3 -1.319 4.477 -4.762 1.00 0.00 O ATOM 62 CB LEU A 3 -1.579 2.050 -6.969 1.00 0.00 C ATOM 63 CG LEU A 3 -2.193 1.306 -8.159 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.221 2.192 -9.387 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.435 0.020 -8.443 1.00 0.00 C ATOM 0 HA LEU A 3 -3.464 2.483 -6.048 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.721 2.620 -7.324 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.201 1.314 -6.259 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.219 1.045 -7.902 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.661 1.645 -10.221 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.818 3.080 -9.181 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.204 2.490 -9.644 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.890 -0.490 -9.292 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.396 0.254 -8.674 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.475 -0.627 -7.567 1.00 0.00 H new ATOM 77 N HIS A 4 -2.026 2.520 -3.918 1.00 0.00 N ATOM 78 CA HIS A 4 -1.457 2.752 -2.597 1.00 0.00 C ATOM 79 C HIS A 4 -0.175 1.964 -2.439 1.00 0.00 C ATOM 80 O HIS A 4 -0.153 0.745 -2.626 1.00 0.00 O ATOM 81 CB HIS A 4 -2.429 2.351 -1.488 1.00 0.00 C ATOM 82 CG HIS A 4 -3.652 3.208 -1.407 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.869 2.739 -0.969 1.00 0.00 N ATOM 84 CD2 HIS A 4 -3.841 4.512 -1.712 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.755 3.715 -1.012 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.158 4.805 -1.460 1.00 0.00 N ATOM 0 H HIS A 4 -2.523 1.634 -4.012 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.254 3.819 -2.510 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.734 1.316 -1.644 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.908 2.390 -0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.094 5.196 -2.085 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.794 3.636 -0.729 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.602 5.713 -1.596 1.00 0.00 H new ATOM 95 N TYR A 5 0.880 2.664 -2.084 1.00 0.00 N ATOM 96 CA TYR A 5 2.197 2.060 -1.949 1.00 0.00 C ATOM 97 C TYR A 5 2.442 1.590 -0.525 1.00 0.00 C ATOM 98 O TYR A 5 2.176 2.317 0.431 1.00 0.00 O ATOM 99 CB TYR A 5 3.291 3.056 -2.328 1.00 0.00 C ATOM 100 CG TYR A 5 3.481 3.292 -3.810 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.637 2.738 -4.763 1.00 0.00 C ATOM 102 CD2 TYR A 5 4.539 4.067 -4.248 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.845 2.952 -6.113 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.756 4.289 -5.585 1.00 0.00 C ATOM 105 CZ TYR A 5 3.909 3.729 -6.520 1.00 0.00 C ATOM 106 OH TYR A 5 4.125 3.950 -7.861 1.00 0.00 O ATOM 0 H TYR A 5 0.855 3.663 -1.881 1.00 0.00 H new ATOM 0 HA TYR A 5 2.228 1.204 -2.623 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.067 4.011 -1.853 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.235 2.706 -1.911 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.804 2.129 -4.444 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.208 4.507 -3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.180 2.514 -6.843 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.587 4.900 -5.905 1.00 0.00 H new ATOM 0 HH TYR A 5 4.915 4.519 -7.976 1.00 0.00 H new ATOM 116 N TYR A 6 2.948 0.375 -0.394 1.00 0.00 N ATOM 117 CA TYR A 6 3.372 -0.166 0.889 1.00 0.00 C ATOM 118 C TYR A 6 4.740 -0.804 0.707 1.00 0.00 C ATOM 119 O TYR A 6 4.930 -1.624 -0.186 1.00 0.00 O ATOM 120 CB TYR A 6 2.349 -1.178 1.405 1.00 0.00 C ATOM 121 CG TYR A 6 0.962 -0.592 1.549 1.00 0.00 C ATOM 122 CD1 TYR A 6 -0.004 -0.799 0.573 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.621 0.181 2.652 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.266 -0.254 0.690 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.640 0.722 2.775 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.578 0.504 1.797 1.00 0.00 C ATOM 127 OH TYR A 6 -2.831 1.060 1.922 1.00 0.00 O ATOM 0 H TYR A 6 3.077 -0.267 -1.176 1.00 0.00 H new ATOM 0 HA TYR A 6 3.440 0.629 1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.310 -2.027 0.723 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.679 -1.560 2.371 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.237 -1.397 -0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.355 0.360 3.424 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.004 -0.420 -0.081 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.890 1.317 3.641 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.964 1.363 2.844 1.00 0.00 H new ATOM 137 N CYS A 7 5.705 -0.404 1.521 1.00 0.00 N ATOM 138 CA CYS A 7 7.088 -0.730 1.231 1.00 0.00 C ATOM 139 C CYS A 7 7.454 -2.170 1.512 1.00 0.00 C ATOM 140 O CYS A 7 7.073 -2.756 2.528 1.00 0.00 O ATOM 141 CB CYS A 7 8.084 0.154 1.967 1.00 0.00 C ATOM 142 SG CYS A 7 9.720 -0.007 1.192 1.00 0.00 S ATOM 0 H CYS A 7 5.558 0.138 2.373 1.00 0.00 H new ATOM 0 HA CYS A 7 7.158 -0.549 0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.756 1.193 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.137 -0.134 3.017 1.00 0.00 H new ATOM 0 HG CYS A 7 9.591 -0.533 0.010 1.00 0.00 H new ATOM 147 N ARG A 8 8.250 -2.692 0.594 1.00 0.00 N ATOM 148 CA ARG A 8 8.918 -3.962 0.746 1.00 0.00 C ATOM 149 C ARG A 8 9.918 -3.882 1.902 1.00 0.00 C ATOM 150 O ARG A 8 10.825 -3.045 1.894 1.00 0.00 O ATOM 151 CB ARG A 8 9.620 -4.311 -0.581 1.00 0.00 C ATOM 152 CG ARG A 8 10.622 -5.456 -0.506 1.00 0.00 C ATOM 153 CD ARG A 8 12.045 -4.956 -0.263 1.00 0.00 C ATOM 154 NE ARG A 8 12.591 -4.200 -1.400 1.00 0.00 N ATOM 155 CZ ARG A 8 13.841 -4.334 -1.846 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.681 -5.166 -1.242 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.251 -3.632 -2.894 1.00 0.00 N ATOM 0 H ARG A 8 8.450 -2.231 -0.294 1.00 0.00 H new ATOM 0 HA ARG A 8 8.199 -4.747 0.981 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.859 -4.563 -1.320 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.135 -3.422 -0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.335 -6.137 0.295 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.592 -6.026 -1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.055 -4.324 0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.693 -5.808 -0.055 1.00 0.00 H new ATOM 0 HE ARG A 8 11.979 -3.536 -1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.371 -5.706 -0.434 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.636 -5.266 -1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.610 -2.989 -3.359 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.207 -3.735 -3.234 1.00 0.00 H new ATOM 171 N HIS A 9 9.680 -4.706 2.918 1.00 0.00 N ATOM 172 CA HIS A 9 10.615 -4.907 4.039 1.00 0.00 C ATOM 173 C HIS A 9 10.494 -3.780 5.070 1.00 0.00 C ATOM 174 O HIS A 9 11.258 -3.708 6.031 1.00 0.00 O ATOM 175 CB HIS A 9 12.069 -5.049 3.530 1.00 0.00 C ATOM 176 CG HIS A 9 13.091 -5.284 4.608 1.00 0.00 C ATOM 177 ND1 HIS A 9 14.154 -4.435 4.827 1.00 0.00 N ATOM 178 CD2 HIS A 9 13.205 -6.267 5.532 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.871 -4.883 5.837 1.00 0.00 C ATOM 180 NE2 HIS A 9 14.319 -5.993 6.286 1.00 0.00 N ATOM 0 H HIS A 9 8.828 -5.261 2.994 1.00 0.00 H new ATOM 0 HA HIS A 9 10.345 -5.838 4.537 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.112 -5.875 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.338 -4.145 2.983 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.542 -7.111 5.653 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.763 -4.418 6.232 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.663 -6.555 7.065 1.00 0.00 H new ATOM 189 N CYS A 10 9.523 -2.907 4.875 1.00 0.00 N ATOM 190 CA CYS A 10 9.292 -1.824 5.819 1.00 0.00 C ATOM 191 C CYS A 10 7.835 -1.762 6.245 1.00 0.00 C ATOM 192 O CYS A 10 7.526 -1.493 7.405 1.00 0.00 O ATOM 193 CB CYS A 10 9.696 -0.483 5.221 1.00 0.00 C ATOM 194 SG CYS A 10 11.393 -0.407 4.648 1.00 0.00 S ATOM 0 H CYS A 10 8.885 -2.924 4.079 1.00 0.00 H new ATOM 0 HA CYS A 10 9.908 -2.028 6.695 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.033 -0.257 4.386 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.543 0.295 5.969 1.00 0.00 H new ATOM 0 HG CYS A 10 11.561 0.664 3.931 1.00 0.00 H new ATOM 199 N GLY A 11 6.941 -2.008 5.294 1.00 0.00 N ATOM 200 CA GLY A 11 5.526 -1.887 5.560 1.00 0.00 C ATOM 201 C GLY A 11 5.058 -0.449 5.496 1.00 0.00 C ATOM 202 O GLY A 11 3.872 -0.172 5.660 1.00 0.00 O ATOM 0 H GLY A 11 7.175 -2.290 4.342 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.969 -2.482 4.836 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.306 -2.296 6.546 1.00 0.00 H new ATOM 206 N VAL A 12 5.989 0.470 5.248 1.00 0.00 N ATOM 207 CA VAL A 12 5.664 1.883 5.216 1.00 0.00 C ATOM 208 C VAL A 12 4.860 2.255 3.989 1.00 0.00 C ATOM 209 O VAL A 12 5.200 1.889 2.865 1.00 0.00 O ATOM 210 CB VAL A 12 6.911 2.794 5.351 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.069 2.320 4.498 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.582 4.217 4.976 1.00 0.00 C ATOM 0 H VAL A 12 6.970 0.256 5.068 1.00 0.00 H new ATOM 0 HA VAL A 12 5.042 2.059 6.094 1.00 0.00 H new ATOM 0 HB VAL A 12 7.211 2.744 6.398 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.917 2.993 4.629 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.355 1.312 4.800 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.770 2.313 3.450 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.473 4.836 5.079 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.235 4.250 3.943 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.800 4.595 5.634 1.00 0.00 H new ATOM 222 N LYS A 13 3.781 2.982 4.234 1.00 0.00 N ATOM 223 CA LYS A 13 2.891 3.437 3.179 1.00 0.00 C ATOM 224 C LYS A 13 3.573 4.544 2.382 1.00 0.00 C ATOM 225 O LYS A 13 3.528 5.711 2.772 1.00 0.00 O ATOM 226 CB LYS A 13 1.583 3.970 3.778 1.00 0.00 C ATOM 227 CG LYS A 13 1.006 3.111 4.895 1.00 0.00 C ATOM 228 CD LYS A 13 -0.187 3.791 5.564 1.00 0.00 C ATOM 229 CE LYS A 13 -1.521 3.371 4.953 1.00 0.00 C ATOM 230 NZ LYS A 13 -1.598 3.625 3.487 1.00 0.00 N ATOM 0 H LYS A 13 3.498 3.273 5.170 1.00 0.00 H new ATOM 0 HA LYS A 13 2.662 2.597 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.757 4.975 4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.842 4.056 2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.697 2.147 4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.778 2.913 5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.187 3.552 6.627 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.078 4.872 5.481 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.682 2.309 5.141 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.328 3.908 5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.595 3.698 3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.107 4.514 3.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.147 2.841 2.975 1.00 0.00 H new ATOM 244 N VAL A 14 4.205 4.180 1.274 1.00 0.00 N ATOM 245 CA VAL A 14 4.950 5.149 0.472 1.00 0.00 C ATOM 246 C VAL A 14 4.005 5.948 -0.408 1.00 0.00 C ATOM 247 O VAL A 14 4.384 6.960 -0.992 1.00 0.00 O ATOM 248 CB VAL A 14 6.012 4.494 -0.443 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.312 5.268 -0.380 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.252 3.035 -0.108 1.00 0.00 C ATOM 0 H VAL A 14 4.219 3.227 0.909 1.00 0.00 H new ATOM 0 HA VAL A 14 5.462 5.793 1.187 1.00 0.00 H new ATOM 0 HB VAL A 14 5.619 4.527 -1.459 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.049 4.795 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.142 6.293 -0.711 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.682 5.275 0.645 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.006 2.626 -0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.600 2.951 0.921 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.322 2.478 -0.223 1.00 0.00 H new ATOM 260 N GLY A 15 2.775 5.475 -0.503 1.00 0.00 N ATOM 261 CA GLY A 15 1.790 6.134 -1.324 1.00 0.00 C ATOM 262 C GLY A 15 0.479 6.283 -0.596 1.00 0.00 C ATOM 263 O GLY A 15 -0.281 5.316 -0.489 1.00 0.00 O ATOM 0 H GLY A 15 2.441 4.640 -0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.158 7.117 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.637 5.563 -2.240 1.00 0.00 H new ATOM 515 N THR A 33 -19.803 0.383 -9.600 1.00 0.00 N ATOM 516 CA THR A 33 -19.096 -0.332 -10.677 1.00 0.00 C ATOM 517 C THR A 33 -18.740 0.542 -11.892 1.00 0.00 C ATOM 518 O THR A 33 -17.811 1.334 -11.805 1.00 0.00 O ATOM 519 CB THR A 33 -19.813 -1.660 -11.082 1.00 0.00 C ATOM 520 OG1 THR A 33 -19.259 -2.192 -12.291 1.00 0.00 O ATOM 521 CG2 THR A 33 -21.329 -1.506 -11.212 1.00 0.00 C ATOM 0 HA THR A 33 -18.134 -0.609 -10.245 1.00 0.00 H new ATOM 0 HB THR A 33 -19.636 -2.363 -10.268 1.00 0.00 H new ATOM 0 HG1 THR A 33 -19.722 -3.024 -12.525 1.00 0.00 H new ATOM 0 HG21 THR A 33 -21.769 -2.462 -11.495 1.00 0.00 H new ATOM 0 HG22 THR A 33 -21.745 -1.184 -10.258 1.00 0.00 H new ATOM 0 HG23 THR A 33 -21.555 -0.762 -11.976 1.00 0.00 H new ATOM 529 N ASN A 34 -19.448 0.401 -13.016 1.00 0.00 N ATOM 530 CA ASN A 34 -19.145 1.173 -14.225 1.00 0.00 C ATOM 531 C ASN A 34 -19.125 2.672 -13.946 1.00 0.00 C ATOM 532 O ASN A 34 -18.356 3.419 -14.553 1.00 0.00 O ATOM 533 CB ASN A 34 -20.148 0.852 -15.342 1.00 0.00 C ATOM 534 CG ASN A 34 -21.595 0.912 -14.884 1.00 0.00 C ATOM 535 OD1 ASN A 34 -22.144 -0.080 -14.409 1.00 0.00 O ATOM 536 ND2 ASN A 34 -22.228 2.066 -15.029 1.00 0.00 N ATOM 0 H ASN A 34 -20.235 -0.240 -13.114 1.00 0.00 H new ATOM 0 HA ASN A 34 -18.148 0.882 -14.555 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -20.004 1.554 -16.163 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -19.939 -0.143 -15.734 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -23.203 2.152 -14.742 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -21.740 2.869 -15.427 1.00 0.00 H new ATOM 543 N GLU A 35 -19.959 3.099 -13.014 1.00 0.00 N ATOM 544 CA GLU A 35 -19.998 4.490 -12.601 1.00 0.00 C ATOM 545 C GLU A 35 -18.826 4.794 -11.689 1.00 0.00 C ATOM 546 O GLU A 35 -18.084 5.750 -11.908 1.00 0.00 O ATOM 547 CB GLU A 35 -21.298 4.773 -11.877 1.00 0.00 C ATOM 548 CG GLU A 35 -22.513 4.533 -12.737 1.00 0.00 C ATOM 549 CD GLU A 35 -22.572 5.463 -13.933 1.00 0.00 C ATOM 550 OE1 GLU A 35 -22.730 6.684 -13.735 1.00 0.00 O ATOM 551 OE2 GLU A 35 -22.464 4.980 -15.079 1.00 0.00 O ATOM 0 H GLU A 35 -20.623 2.497 -12.526 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.933 5.125 -13.485 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -21.358 4.144 -10.989 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -21.300 5.808 -11.535 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.510 3.500 -13.084 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -23.412 4.664 -12.135 1.00 0.00 H new ATOM 558 N GLU A 36 -18.678 3.962 -10.666 1.00 0.00 N ATOM 559 CA GLU A 36 -17.564 4.073 -9.720 1.00 0.00 C ATOM 560 C GLU A 36 -16.220 4.156 -10.433 1.00 0.00 C ATOM 561 O GLU A 36 -15.442 5.086 -10.208 1.00 0.00 O ATOM 562 CB GLU A 36 -17.545 2.855 -8.791 1.00 0.00 C ATOM 563 CG GLU A 36 -18.629 2.867 -7.748 1.00 0.00 C ATOM 564 CD GLU A 36 -18.882 4.243 -7.193 1.00 0.00 C ATOM 565 OE1 GLU A 36 -18.088 4.723 -6.363 1.00 0.00 O ATOM 566 OE2 GLU A 36 -19.903 4.842 -7.577 1.00 0.00 O ATOM 0 H GLU A 36 -19.319 3.195 -10.465 1.00 0.00 H new ATOM 0 HA GLU A 36 -17.715 4.990 -9.150 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -17.642 1.951 -9.392 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -16.576 2.805 -8.294 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -19.550 2.479 -8.182 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.353 2.196 -6.935 1.00 0.00 H new ATOM 573 N ARG A 37 -15.991 3.192 -11.313 1.00 0.00 N ATOM 574 CA ARG A 37 -14.740 3.026 -12.019 1.00 0.00 C ATOM 575 C ARG A 37 -14.380 4.271 -12.811 1.00 0.00 C ATOM 576 O ARG A 37 -13.229 4.699 -12.830 1.00 0.00 O ATOM 577 CB ARG A 37 -14.888 1.827 -12.950 1.00 0.00 C ATOM 578 CG ARG A 37 -13.612 1.404 -13.632 1.00 0.00 C ATOM 579 CD ARG A 37 -13.861 0.213 -14.540 1.00 0.00 C ATOM 580 NE ARG A 37 -14.510 -0.885 -13.821 1.00 0.00 N ATOM 581 CZ ARG A 37 -15.620 -1.503 -14.227 1.00 0.00 C ATOM 582 NH1 ARG A 37 -16.227 -1.136 -15.350 1.00 0.00 N ATOM 583 NH2 ARG A 37 -16.129 -2.486 -13.496 1.00 0.00 N ATOM 0 H ARG A 37 -16.689 2.490 -11.558 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.934 2.861 -11.304 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -15.276 0.984 -12.378 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -15.631 2.064 -13.712 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.212 2.234 -14.214 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.861 1.148 -12.884 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.486 0.519 -15.379 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.915 -0.133 -14.956 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.084 -1.199 -12.949 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.845 -0.375 -15.911 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.075 -1.615 -15.651 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.672 -2.766 -12.628 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.978 -2.962 -13.802 1.00 0.00 H new ATOM 597 N ASN A 38 -15.376 4.845 -13.457 1.00 0.00 N ATOM 598 CA ASN A 38 -15.166 6.015 -14.288 1.00 0.00 C ATOM 599 C ASN A 38 -15.042 7.277 -13.443 1.00 0.00 C ATOM 600 O ASN A 38 -14.164 8.111 -13.677 1.00 0.00 O ATOM 601 CB ASN A 38 -16.320 6.167 -15.278 1.00 0.00 C ATOM 602 CG ASN A 38 -16.121 7.323 -16.237 1.00 0.00 C ATOM 603 OD1 ASN A 38 -16.524 8.451 -15.964 1.00 0.00 O ATOM 604 ND2 ASN A 38 -15.502 7.046 -17.372 1.00 0.00 N ATOM 0 H ASN A 38 -16.342 4.519 -13.422 1.00 0.00 H new ATOM 0 HA ASN A 38 -14.233 5.877 -14.835 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -16.429 5.244 -15.847 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -17.249 6.314 -14.727 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -15.344 7.783 -18.059 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -15.183 6.096 -17.560 1.00 0.00 H new ATOM 611 N ASP A 39 -15.913 7.404 -12.449 1.00 0.00 N ATOM 612 CA ASP A 39 -16.044 8.652 -11.710 1.00 0.00 C ATOM 613 C ASP A 39 -14.944 8.848 -10.670 1.00 0.00 C ATOM 614 O ASP A 39 -14.171 9.798 -10.763 1.00 0.00 O ATOM 615 CB ASP A 39 -17.412 8.717 -11.026 1.00 0.00 C ATOM 616 CG ASP A 39 -17.652 10.038 -10.320 1.00 0.00 C ATOM 617 OD1 ASP A 39 -17.657 10.062 -9.072 1.00 0.00 O ATOM 618 OD2 ASP A 39 -17.846 11.059 -11.014 1.00 0.00 O ATOM 0 H ASP A 39 -16.537 6.660 -12.137 1.00 0.00 H new ATOM 0 HA ASP A 39 -15.947 9.457 -12.438 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -18.193 8.560 -11.770 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -17.492 7.904 -10.304 1.00 0.00 H new ATOM 623 N MET A 40 -14.852 7.956 -9.690 1.00 0.00 N ATOM 624 CA MET A 40 -13.953 8.208 -8.568 1.00 0.00 C ATOM 625 C MET A 40 -12.935 7.095 -8.328 1.00 0.00 C ATOM 626 O MET A 40 -11.749 7.369 -8.151 1.00 0.00 O ATOM 627 CB MET A 40 -14.761 8.446 -7.291 1.00 0.00 C ATOM 628 CG MET A 40 -13.901 8.839 -6.102 1.00 0.00 C ATOM 629 SD MET A 40 -14.852 9.037 -4.585 1.00 0.00 S ATOM 630 CE MET A 40 -13.539 9.425 -3.427 1.00 0.00 C ATOM 0 H MET A 40 -15.370 7.079 -9.647 1.00 0.00 H new ATOM 0 HA MET A 40 -13.383 9.098 -8.834 1.00 0.00 H new ATOM 0 HB2 MET A 40 -15.496 9.230 -7.475 1.00 0.00 H new ATOM 0 HB3 MET A 40 -15.316 7.540 -7.046 1.00 0.00 H new ATOM 0 HG2 MET A 40 -13.134 8.080 -5.948 1.00 0.00 H new ATOM 0 HG3 MET A 40 -13.385 9.773 -6.326 1.00 0.00 H new ATOM 0 HE1 MET A 40 -13.963 9.578 -2.434 1.00 0.00 H new ATOM 0 HE2 MET A 40 -12.827 8.600 -3.395 1.00 0.00 H new ATOM 0 HE3 MET A 40 -13.028 10.333 -3.747 1.00 0.00 H new ATOM 761 N VAL A 49 -5.796 -1.287 -4.090 1.00 0.00 N ATOM 762 CA VAL A 49 -4.489 -1.007 -4.625 1.00 0.00 C ATOM 763 C VAL A 49 -3.421 -1.123 -3.539 1.00 0.00 C ATOM 764 O VAL A 49 -3.160 -0.186 -2.792 1.00 0.00 O ATOM 765 CB VAL A 49 -4.470 0.392 -5.273 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.194 0.352 -6.608 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.124 1.434 -4.360 1.00 0.00 C ATOM 0 HA VAL A 49 -4.261 -1.746 -5.393 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.430 0.680 -5.429 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.177 1.343 -7.061 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.698 -0.358 -7.270 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.227 0.042 -6.452 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.096 2.410 -4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.160 1.153 -4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.582 1.481 -3.415 1.00 0.00 H new ATOM 777 N HIS A 50 -2.823 -2.295 -3.456 1.00 0.00 N ATOM 778 CA HIS A 50 -1.806 -2.591 -2.460 1.00 0.00 C ATOM 779 C HIS A 50 -0.556 -3.115 -3.155 1.00 0.00 C ATOM 780 O HIS A 50 -0.436 -4.311 -3.416 1.00 0.00 O ATOM 781 CB HIS A 50 -2.340 -3.634 -1.466 1.00 0.00 C ATOM 782 CG HIS A 50 -1.425 -3.917 -0.307 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.759 -3.639 1.001 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.191 -4.480 -0.260 1.00 0.00 C ATOM 785 CE1 HIS A 50 -0.773 -4.009 1.796 1.00 0.00 C ATOM 786 NE2 HIS A 50 0.187 -4.522 1.056 1.00 0.00 N ATOM 0 H HIS A 50 -3.029 -3.075 -4.080 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.555 -1.683 -1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.300 -3.291 -1.079 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.526 -4.565 -2.001 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.386 -4.830 -1.103 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.757 -3.908 2.871 1.00 0.00 H new ATOM 0 HE2 HIS A 50 1.071 -4.892 1.406 1.00 0.00 H new ATOM 795 N VAL A 51 0.365 -2.222 -3.454 1.00 0.00 N ATOM 796 CA VAL A 51 1.579 -2.594 -4.163 1.00 0.00 C ATOM 797 C VAL A 51 2.800 -2.490 -3.259 1.00 0.00 C ATOM 798 O VAL A 51 2.959 -1.513 -2.519 1.00 0.00 O ATOM 799 CB VAL A 51 1.794 -1.715 -5.412 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.796 -2.054 -6.504 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.685 -0.253 -5.058 1.00 0.00 C ATOM 0 H VAL A 51 0.299 -1.232 -3.218 1.00 0.00 H new ATOM 0 HA VAL A 51 1.456 -3.630 -4.478 1.00 0.00 H new ATOM 0 HB VAL A 51 2.797 -1.918 -5.787 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.974 -1.417 -7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.912 -3.099 -6.792 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.217 -1.890 -6.135 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.840 0.350 -5.952 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.695 -0.050 -4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.442 -0.001 -4.315 1.00 0.00 H new ATOM 811 N LEU A 52 3.643 -3.507 -3.305 1.00 0.00 N ATOM 812 CA LEU A 52 4.894 -3.493 -2.567 1.00 0.00 C ATOM 813 C LEU A 52 5.959 -2.793 -3.395 1.00 0.00 C ATOM 814 O LEU A 52 6.247 -3.200 -4.523 1.00 0.00 O ATOM 815 CB LEU A 52 5.341 -4.918 -2.224 1.00 0.00 C ATOM 816 CG LEU A 52 4.364 -5.725 -1.363 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.920 -7.112 -1.090 1.00 0.00 C ATOM 818 CD2 LEU A 52 4.071 -5.004 -0.055 1.00 0.00 C ATOM 0 H LEU A 52 3.483 -4.356 -3.848 1.00 0.00 H new ATOM 0 HA LEU A 52 4.746 -2.953 -1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.512 -5.460 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.298 -4.865 -1.705 1.00 0.00 H new ATOM 0 HG LEU A 52 3.428 -5.826 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.214 -7.673 -0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.075 -7.634 -2.034 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.870 -7.026 -0.562 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.375 -5.596 0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.998 -4.868 0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.629 -4.030 -0.267 1.00 0.00 H new ATOM 830 N THR A 53 6.528 -1.738 -2.848 1.00 0.00 N ATOM 831 CA THR A 53 7.490 -0.934 -3.580 1.00 0.00 C ATOM 832 C THR A 53 8.605 -0.457 -2.650 1.00 0.00 C ATOM 833 O THR A 53 8.682 -0.880 -1.498 1.00 0.00 O ATOM 834 CB THR A 53 6.787 0.269 -4.251 1.00 0.00 C ATOM 835 OG1 THR A 53 7.679 0.950 -5.144 1.00 0.00 O ATOM 836 CG2 THR A 53 6.267 1.245 -3.211 1.00 0.00 C ATOM 0 H THR A 53 6.342 -1.416 -1.898 1.00 0.00 H new ATOM 0 HA THR A 53 7.936 -1.551 -4.361 1.00 0.00 H new ATOM 0 HB THR A 53 5.944 -0.121 -4.821 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.886 1.838 -4.785 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.777 2.081 -3.710 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.551 0.739 -2.563 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.099 1.616 -2.612 1.00 0.00 H new ATOM 844 N ILE A 54 9.461 0.415 -3.158 1.00 0.00 N ATOM 845 CA ILE A 54 10.632 0.876 -2.428 1.00 0.00 C ATOM 846 C ILE A 54 10.418 2.273 -1.835 1.00 0.00 C ATOM 847 O ILE A 54 10.029 3.207 -2.538 1.00 0.00 O ATOM 848 CB ILE A 54 11.870 0.865 -3.361 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.489 -0.527 -3.407 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.909 1.880 -2.943 1.00 0.00 C ATOM 851 CD1 ILE A 54 12.457 -1.151 -4.782 1.00 0.00 C ATOM 0 H ILE A 54 9.364 0.823 -4.088 1.00 0.00 H new ATOM 0 HA ILE A 54 10.802 0.193 -1.595 1.00 0.00 H new ATOM 0 HB ILE A 54 11.524 1.141 -4.357 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.523 -0.469 -3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.960 -1.176 -2.709 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.757 1.835 -3.626 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.474 2.879 -2.971 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.247 1.659 -1.930 1.00 0.00 H new ATOM 0 HD11 ILE A 54 12.913 -2.140 -4.743 1.00 0.00 H new ATOM 0 HD12 ILE A 54 11.424 -1.241 -5.117 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.011 -0.523 -5.480 1.00 0.00 H new ATOM 863 N CYS A 55 10.666 2.395 -0.528 1.00 0.00 N ATOM 864 CA CYS A 55 10.583 3.680 0.160 1.00 0.00 C ATOM 865 C CYS A 55 11.876 4.465 -0.026 1.00 0.00 C ATOM 866 O CYS A 55 12.825 3.952 -0.613 1.00 0.00 O ATOM 867 CB CYS A 55 10.311 3.484 1.658 1.00 0.00 C ATOM 868 SG CYS A 55 11.691 2.767 2.592 1.00 0.00 S ATOM 0 H CYS A 55 10.927 1.614 0.074 1.00 0.00 H new ATOM 0 HA CYS A 55 9.755 4.240 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 55 10.056 4.449 2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.439 2.841 1.774 1.00 0.00 H new ATOM 0 HG CYS A 55 12.088 1.675 2.010 1.00 0.00 H new ATOM 873 N GLU A 56 11.922 5.685 0.485 1.00 0.00 N ATOM 874 CA GLU A 56 13.118 6.513 0.387 1.00 0.00 C ATOM 875 C GLU A 56 14.308 5.817 1.049 1.00 0.00 C ATOM 876 O GLU A 56 15.418 5.807 0.514 1.00 0.00 O ATOM 877 CB GLU A 56 12.856 7.861 1.049 1.00 0.00 C ATOM 878 CG GLU A 56 11.687 8.610 0.432 1.00 0.00 C ATOM 879 CD GLU A 56 11.221 9.768 1.282 1.00 0.00 C ATOM 880 OE1 GLU A 56 11.614 10.920 0.999 1.00 0.00 O ATOM 881 OE2 GLU A 56 10.460 9.533 2.244 1.00 0.00 O ATOM 0 H GLU A 56 11.143 6.127 0.974 1.00 0.00 H new ATOM 0 HA GLU A 56 13.359 6.669 -0.665 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.661 7.706 2.110 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.753 8.476 0.976 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.977 8.980 -0.551 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.858 7.919 0.281 1.00 0.00 H new ATOM 888 N ASP A 57 14.048 5.210 2.203 1.00 0.00 N ATOM 889 CA ASP A 57 15.064 4.464 2.941 1.00 0.00 C ATOM 890 C ASP A 57 15.625 3.322 2.093 1.00 0.00 C ATOM 891 O ASP A 57 16.833 3.086 2.065 1.00 0.00 O ATOM 892 CB ASP A 57 14.462 3.910 4.237 1.00 0.00 C ATOM 893 CG ASP A 57 15.469 3.173 5.094 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.098 3.813 5.961 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.628 1.948 4.918 1.00 0.00 O ATOM 0 H ASP A 57 13.132 5.221 2.652 1.00 0.00 H new ATOM 0 HA ASP A 57 15.882 5.142 3.184 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.037 4.732 4.813 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.642 3.236 3.990 1.00 0.00 H new ATOM 900 N CYS A 58 14.738 2.625 1.388 1.00 0.00 N ATOM 901 CA CYS A 58 15.147 1.522 0.525 1.00 0.00 C ATOM 902 C CYS A 58 15.808 2.039 -0.747 1.00 0.00 C ATOM 903 O CYS A 58 16.761 1.449 -1.243 1.00 0.00 O ATOM 904 CB CYS A 58 13.956 0.627 0.182 1.00 0.00 C ATOM 905 SG CYS A 58 13.401 -0.403 1.551 1.00 0.00 S ATOM 0 H CYS A 58 13.734 2.804 1.397 1.00 0.00 H new ATOM 0 HA CYS A 58 15.878 0.926 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.127 1.253 -0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.226 -0.015 -0.657 1.00 0.00 H new ATOM 0 HG CYS A 58 12.102 -0.396 1.601 1.00 0.00 H new ATOM 910 N GLN A 59 15.289 3.148 -1.257 1.00 0.00 N ATOM 911 CA GLN A 59 15.835 3.813 -2.439 1.00 0.00 C ATOM 912 C GLN A 59 17.316 4.124 -2.254 1.00 0.00 C ATOM 913 O GLN A 59 18.074 4.191 -3.216 1.00 0.00 O ATOM 914 CB GLN A 59 15.024 5.074 -2.768 1.00 0.00 C ATOM 915 CG GLN A 59 15.429 5.778 -4.063 1.00 0.00 C ATOM 916 CD GLN A 59 16.594 6.733 -3.889 1.00 0.00 C ATOM 917 OE1 GLN A 59 16.794 7.302 -2.815 1.00 0.00 O ATOM 918 NE2 GLN A 59 17.370 6.919 -4.944 1.00 0.00 N ATOM 0 H GLN A 59 14.473 3.616 -0.862 1.00 0.00 H new ATOM 0 HA GLN A 59 15.752 3.135 -3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.970 4.804 -2.832 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.123 5.778 -1.942 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.692 5.028 -4.809 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.572 6.328 -4.452 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.171 6.429 -5.816 1.00 0.00 H new ATOM 0 HE22 GLN A 59 18.167 7.552 -4.885 1.00 0.00 H new ATOM 927 N GLU A 60 17.727 4.357 -1.030 1.00 0.00 N ATOM 928 CA GLU A 60 19.112 4.597 -0.753 1.00 0.00 C ATOM 929 C GLU A 60 19.951 3.338 -0.919 1.00 0.00 C ATOM 930 O GLU A 60 20.999 3.371 -1.562 1.00 0.00 O ATOM 931 CB GLU A 60 19.237 5.122 0.660 1.00 0.00 C ATOM 932 CG GLU A 60 18.947 6.594 0.812 1.00 0.00 C ATOM 933 CD GLU A 60 20.151 7.465 0.530 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.960 7.682 1.457 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.292 7.940 -0.611 1.00 0.00 O ATOM 0 H GLU A 60 17.117 4.384 -0.213 1.00 0.00 H new ATOM 0 HA GLU A 60 19.488 5.329 -1.467 1.00 0.00 H new ATOM 0 HB2 GLU A 60 18.557 4.563 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 60 20.248 4.926 1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 60 18.138 6.871 0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 60 18.595 6.787 1.825 1.00 0.00 H new ATOM 942 N ALA A 61 19.499 2.238 -0.322 1.00 0.00 N ATOM 943 CA ALA A 61 20.122 0.935 -0.540 1.00 0.00 C ATOM 944 C ALA A 61 20.157 0.652 -2.031 1.00 0.00 C ATOM 945 O ALA A 61 21.071 0.022 -2.560 1.00 0.00 O ATOM 946 CB ALA A 61 19.335 -0.152 0.174 1.00 0.00 C ATOM 0 H ALA A 61 18.704 2.223 0.316 1.00 0.00 H new ATOM 0 HA ALA A 61 21.136 0.945 -0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.811 -1.118 0.003 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.313 0.057 1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.316 -0.176 -0.212 1.00 0.00 H new ATOM 952 N LEU A 62 19.127 1.147 -2.679 1.00 0.00 N ATOM 953 CA LEU A 62 18.954 1.046 -4.112 1.00 0.00 C ATOM 954 C LEU A 62 20.047 1.781 -4.882 1.00 0.00 C ATOM 955 O LEU A 62 20.820 1.180 -5.630 1.00 0.00 O ATOM 956 CB LEU A 62 17.621 1.690 -4.438 1.00 0.00 C ATOM 957 CG LEU A 62 16.375 0.823 -4.248 1.00 0.00 C ATOM 958 CD1 LEU A 62 15.494 0.893 -5.470 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.723 -0.623 -3.939 1.00 0.00 C ATOM 0 H LEU A 62 18.367 1.643 -2.213 1.00 0.00 H new ATOM 0 HA LEU A 62 19.001 -0.003 -4.403 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.513 2.581 -3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 62 17.649 2.023 -5.475 1.00 0.00 H new ATOM 0 HG LEU A 62 15.835 1.221 -3.389 1.00 0.00 H new ATOM 0 HD11 LEU A 62 14.612 0.271 -5.319 1.00 0.00 H new ATOM 0 HD12 LEU A 62 15.186 1.925 -5.638 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.047 0.534 -6.338 1.00 0.00 H new ATOM 0 HD21 LEU A 62 15.806 -1.199 -3.812 1.00 0.00 H new ATOM 0 HD22 LEU A 62 17.304 -1.041 -4.761 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.309 -0.668 -3.021 1.00 0.00 H new ATOM 971 N ASP A 63 20.103 3.084 -4.668 1.00 0.00 N ATOM 972 CA ASP A 63 20.981 3.967 -5.425 1.00 0.00 C ATOM 973 C ASP A 63 22.443 3.835 -5.010 1.00 0.00 C ATOM 974 O ASP A 63 23.330 3.712 -5.859 1.00 0.00 O ATOM 975 CB ASP A 63 20.517 5.419 -5.266 1.00 0.00 C ATOM 976 CG ASP A 63 21.459 6.407 -5.922 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.339 6.955 -5.225 1.00 0.00 O ATOM 978 OD2 ASP A 63 21.321 6.647 -7.140 1.00 0.00 O ATOM 0 H ASP A 63 19.541 3.563 -3.964 1.00 0.00 H new ATOM 0 HA ASP A 63 20.919 3.669 -6.472 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.523 5.528 -5.699 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.430 5.655 -4.205 1.00 0.00 H new