USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 413 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 34 CYS SG : rot 60:sc= -0.608! USER MOD Set 1.2: A 37 CYS SG : rot -44:sc= 0.107 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -2.02 K(o=-3.9,f=-6.8!) USER MOD Set 1.4: A 59 CYS SG : rot 173:sc= -1.41 USER MOD Set 2.1: A 8 CYS SG : rot 10:sc= -0.0586 USER MOD Set 2.2: A 11 CYS SG : rot -52:sc= -0.675 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -4.58! X(o=-6.6!,f=-6.7) USER MOD Set 2.4: A 31 CYS SG : rot -160:sc= -1.32 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 54:sc= 0.795 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.176 X(o=-0.18,f=-0.28) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.491 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.105 X(o=-0.1,f=0) USER MOD Single : A 40 MET CE :methyl -145:sc= -0.0605 (180deg=-2.15!) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0071 K(o=-0.0071,f=-3.5!) USER MOD Single : A 52 SER OG : rot 34:sc= 1.27 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0753 K(o=-0.075,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.605 13.110 4.301 1.00 0.00 N ATOM 60 CA GLY A 7 7.720 12.523 2.979 1.00 0.00 C ATOM 61 C GLY A 7 7.147 11.121 2.915 1.00 0.00 C ATOM 62 O GLY A 7 5.937 10.943 2.776 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.204 13.156 2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.770 12.497 2.687 1.00 0.00 H new ATOM 66 N CYS A 8 8.018 10.123 3.016 1.00 0.00 N ATOM 67 CA CYS A 8 7.593 8.729 2.968 1.00 0.00 C ATOM 68 C CYS A 8 7.142 8.249 4.344 1.00 0.00 C ATOM 69 O CYS A 8 7.951 8.120 5.264 1.00 0.00 O ATOM 70 CB CYS A 8 8.732 7.845 2.455 1.00 0.00 C ATOM 71 SG CYS A 8 8.317 6.073 2.370 1.00 0.00 S ATOM 0 H CYS A 8 9.023 10.254 3.132 1.00 0.00 H new ATOM 0 HA CYS A 8 6.748 8.656 2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.024 8.187 1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.598 7.974 3.104 1.00 0.00 H new ATOM 0 HG CYS A 8 7.042 5.916 2.570 1.00 0.00 H new ATOM 76 N ASP A 9 5.847 7.987 4.478 1.00 0.00 N ATOM 77 CA ASP A 9 5.288 7.520 5.741 1.00 0.00 C ATOM 78 C ASP A 9 5.452 6.010 5.883 1.00 0.00 C ATOM 79 O ASP A 9 4.579 5.329 6.421 1.00 0.00 O ATOM 80 CB ASP A 9 3.809 7.897 5.839 1.00 0.00 C ATOM 81 CG ASP A 9 3.573 9.082 6.754 1.00 0.00 C ATOM 82 OD1 ASP A 9 4.293 10.093 6.613 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.668 9.000 7.611 1.00 0.00 O ATOM 0 H ASP A 9 5.164 8.090 3.727 1.00 0.00 H new ATOM 0 HA ASP A 9 5.832 8.004 6.552 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.429 8.129 4.844 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.242 7.041 6.205 1.00 0.00 H new ATOM 88 N SER A 10 6.575 5.493 5.396 1.00 0.00 N ATOM 89 CA SER A 10 6.851 4.063 5.464 1.00 0.00 C ATOM 90 C SER A 10 8.244 3.805 6.031 1.00 0.00 C ATOM 91 O SER A 10 8.416 2.993 6.941 1.00 0.00 O ATOM 92 CB SER A 10 6.729 3.432 4.075 1.00 0.00 C ATOM 93 OG SER A 10 6.790 2.018 4.150 1.00 0.00 O ATOM 0 H SER A 10 7.309 6.043 4.950 1.00 0.00 H new ATOM 0 HA SER A 10 6.117 3.607 6.128 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.788 3.735 3.616 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.529 3.800 3.433 1.00 0.00 H new ATOM 0 HG SER A 10 6.708 1.639 3.250 1.00 0.00 H new ATOM 99 N CYS A 11 9.236 4.500 5.486 1.00 0.00 N ATOM 100 CA CYS A 11 10.615 4.348 5.935 1.00 0.00 C ATOM 101 C CYS A 11 11.142 5.652 6.526 1.00 0.00 C ATOM 102 O CYS A 11 12.346 5.903 6.526 1.00 0.00 O ATOM 103 CB CYS A 11 11.506 3.905 4.773 1.00 0.00 C ATOM 104 SG CYS A 11 11.641 5.129 3.431 1.00 0.00 S ATOM 0 H CYS A 11 9.111 5.175 4.732 1.00 0.00 H new ATOM 0 HA CYS A 11 10.635 3.584 6.712 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.504 3.690 5.156 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.114 2.974 4.363 1.00 0.00 H new ATOM 0 HG CYS A 11 10.451 5.492 3.053 1.00 0.00 H new ATOM 109 N GLU A 12 10.230 6.479 7.029 1.00 0.00 N ATOM 110 CA GLU A 12 10.603 7.758 7.622 1.00 0.00 C ATOM 111 C GLU A 12 11.733 8.414 6.834 1.00 0.00 C ATOM 112 O GLU A 12 12.776 8.759 7.391 1.00 0.00 O ATOM 113 CB GLU A 12 11.028 7.564 9.079 1.00 0.00 C ATOM 114 CG GLU A 12 9.912 7.057 9.976 1.00 0.00 C ATOM 115 CD GLU A 12 8.944 8.152 10.380 1.00 0.00 C ATOM 116 OE1 GLU A 12 8.801 9.129 9.617 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.329 8.030 11.461 1.00 0.00 O ATOM 0 H GLU A 12 9.228 6.286 7.038 1.00 0.00 H new ATOM 0 HA GLU A 12 9.733 8.413 7.589 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.860 6.861 9.115 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.395 8.513 9.471 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.366 6.267 9.459 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.345 6.612 10.872 1.00 0.00 H new ATOM 124 N LYS A 13 11.519 8.583 5.533 1.00 0.00 N ATOM 125 CA LYS A 13 12.518 9.197 4.667 1.00 0.00 C ATOM 126 C LYS A 13 11.857 10.106 3.635 1.00 0.00 C ATOM 127 O LYS A 13 10.710 9.887 3.244 1.00 0.00 O ATOM 128 CB LYS A 13 13.342 8.119 3.959 1.00 0.00 C ATOM 129 CG LYS A 13 14.129 7.234 4.909 1.00 0.00 C ATOM 130 CD LYS A 13 15.620 7.513 4.824 1.00 0.00 C ATOM 131 CE LYS A 13 16.376 6.858 5.970 1.00 0.00 C ATOM 132 NZ LYS A 13 17.341 7.796 6.606 1.00 0.00 N ATOM 0 H LYS A 13 10.662 8.303 5.056 1.00 0.00 H new ATOM 0 HA LYS A 13 13.179 9.801 5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.675 7.496 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.033 8.598 3.266 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.785 7.398 5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.940 6.187 4.673 1.00 0.00 H new ATOM 0 HD2 LYS A 13 16.007 7.144 3.874 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.791 8.589 4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.666 6.505 6.718 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.910 5.983 5.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.836 7.312 7.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 18.034 8.114 5.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.828 8.619 6.983 1.00 0.00 H new ATOM 146 N TYR A 14 12.588 11.125 3.197 1.00 0.00 N ATOM 147 CA TYR A 14 12.072 12.068 2.211 1.00 0.00 C ATOM 148 C TYR A 14 12.058 11.446 0.818 1.00 0.00 C ATOM 149 O TYR A 14 12.977 10.718 0.442 1.00 0.00 O ATOM 150 CB TYR A 14 12.916 13.344 2.204 1.00 0.00 C ATOM 151 CG TYR A 14 12.183 14.552 1.667 1.00 0.00 C ATOM 152 CD1 TYR A 14 11.199 15.183 2.419 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.472 15.062 0.408 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.526 16.286 1.933 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.805 16.166 -0.086 1.00 0.00 C ATOM 156 CZ TYR A 14 10.833 16.775 0.680 1.00 0.00 C ATOM 157 OH TYR A 14 10.165 17.874 0.191 1.00 0.00 O ATOM 0 H TYR A 14 13.539 11.319 3.509 1.00 0.00 H new ATOM 0 HA TYR A 14 11.048 12.320 2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.250 13.554 3.220 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.810 13.175 1.603 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.957 14.804 3.401 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.232 14.587 -0.195 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.763 16.763 2.530 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.043 16.550 -1.067 1.00 0.00 H new ATOM 0 HH TYR A 14 10.501 18.090 -0.704 1.00 0.00 H new ATOM 167 N ILE A 15 11.009 11.739 0.057 1.00 0.00 N ATOM 168 CA ILE A 15 10.876 11.211 -1.295 1.00 0.00 C ATOM 169 C ILE A 15 11.362 12.220 -2.330 1.00 0.00 C ATOM 170 O ILE A 15 10.763 13.281 -2.509 1.00 0.00 O ATOM 171 CB ILE A 15 9.416 10.833 -1.610 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.805 10.056 -0.442 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.346 10.016 -2.891 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.299 10.179 -0.357 1.00 0.00 C ATOM 0 H ILE A 15 10.239 12.339 0.354 1.00 0.00 H new ATOM 0 HA ILE A 15 11.495 10.315 -1.346 1.00 0.00 H new ATOM 0 HB ILE A 15 8.841 11.748 -1.754 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.071 9.003 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.244 10.412 0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.308 9.756 -3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.748 10.601 -3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.932 9.104 -2.773 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.934 9.603 0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.026 11.227 -0.230 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.850 9.796 -1.274 1.00 0.00 H new ATOM 186 N THR A 16 12.452 11.882 -3.011 1.00 0.00 N ATOM 187 CA THR A 16 13.019 12.758 -4.029 1.00 0.00 C ATOM 188 C THR A 16 12.447 12.443 -5.406 1.00 0.00 C ATOM 189 O THR A 16 13.069 11.740 -6.202 1.00 0.00 O ATOM 190 CB THR A 16 14.554 12.636 -4.083 1.00 0.00 C ATOM 191 OG1 THR A 16 14.928 11.283 -4.367 1.00 0.00 O ATOM 192 CG2 THR A 16 15.179 13.075 -2.768 1.00 0.00 C ATOM 0 H THR A 16 12.960 11.008 -2.876 1.00 0.00 H new ATOM 0 HA THR A 16 12.752 13.778 -3.753 1.00 0.00 H new ATOM 0 HB THR A 16 14.920 13.288 -4.876 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.473 10.982 -5.181 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.263 12.980 -2.831 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.917 14.114 -2.570 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.806 12.446 -1.960 1.00 0.00 H new ATOM 200 N GLY A 17 11.257 12.968 -5.682 1.00 0.00 N ATOM 201 CA GLY A 17 10.621 12.731 -6.965 1.00 0.00 C ATOM 202 C GLY A 17 9.113 12.631 -6.854 1.00 0.00 C ATOM 203 O GLY A 17 8.449 13.580 -6.437 1.00 0.00 O ATOM 0 H GLY A 17 10.722 13.553 -5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.879 13.539 -7.650 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.012 11.810 -7.397 1.00 0.00 H new ATOM 207 N ARG A 18 8.569 11.478 -7.230 1.00 0.00 N ATOM 208 CA ARG A 18 7.129 11.258 -7.174 1.00 0.00 C ATOM 209 C ARG A 18 6.752 10.437 -5.944 1.00 0.00 C ATOM 210 O ARG A 18 7.444 9.484 -5.585 1.00 0.00 O ATOM 211 CB ARG A 18 6.650 10.547 -8.441 1.00 0.00 C ATOM 212 CG ARG A 18 7.189 9.133 -8.587 1.00 0.00 C ATOM 213 CD ARG A 18 6.343 8.311 -9.547 1.00 0.00 C ATOM 214 NE ARG A 18 6.916 6.989 -9.786 1.00 0.00 N ATOM 215 CZ ARG A 18 6.687 6.276 -10.884 1.00 0.00 C ATOM 216 NH1 ARG A 18 5.901 6.757 -11.838 1.00 0.00 N ATOM 217 NH2 ARG A 18 7.244 5.081 -11.029 1.00 0.00 N ATOM 0 H ARG A 18 9.104 10.682 -7.577 1.00 0.00 H new ATOM 0 HA ARG A 18 6.641 12.230 -7.105 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.561 10.513 -8.438 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.949 11.132 -9.311 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.217 9.170 -8.946 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.210 8.648 -7.611 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.337 8.202 -9.142 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.250 8.842 -10.494 1.00 0.00 H new ATOM 0 HE ARG A 18 7.525 6.591 -9.071 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.471 7.676 -11.730 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.726 6.208 -12.680 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.849 4.708 -10.297 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.067 4.535 -11.872 1.00 0.00 H new ATOM 231 N VAL A 19 5.650 10.813 -5.302 1.00 0.00 N ATOM 232 CA VAL A 19 5.181 10.112 -4.113 1.00 0.00 C ATOM 233 C VAL A 19 3.812 9.484 -4.350 1.00 0.00 C ATOM 234 O VAL A 19 2.928 10.101 -4.945 1.00 0.00 O ATOM 235 CB VAL A 19 5.096 11.058 -2.901 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.321 11.957 -2.837 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.820 11.886 -2.960 1.00 0.00 C ATOM 0 H VAL A 19 5.066 11.599 -5.586 1.00 0.00 H new ATOM 0 HA VAL A 19 5.907 9.327 -3.902 1.00 0.00 H new ATOM 0 HB VAL A 19 5.070 10.455 -1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.242 12.618 -1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.218 11.344 -2.744 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.382 12.554 -3.747 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.776 12.549 -2.096 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.814 12.480 -3.874 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.955 11.223 -2.953 1.00 0.00 H new ATOM 247 N LEU A 20 3.644 8.252 -3.882 1.00 0.00 N ATOM 248 CA LEU A 20 2.382 7.538 -4.043 1.00 0.00 C ATOM 249 C LEU A 20 1.372 7.974 -2.986 1.00 0.00 C ATOM 250 O LEU A 20 1.350 7.439 -1.878 1.00 0.00 O ATOM 251 CB LEU A 20 2.612 6.029 -3.953 1.00 0.00 C ATOM 252 CG LEU A 20 3.174 5.360 -5.208 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.048 4.172 -4.835 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.044 4.924 -6.131 1.00 0.00 C ATOM 0 H LEU A 20 4.366 7.727 -3.388 1.00 0.00 H new ATOM 0 HA LEU A 20 1.979 7.779 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.294 5.834 -3.125 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.664 5.551 -3.704 1.00 0.00 H new ATOM 0 HG LEU A 20 3.791 6.086 -5.738 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.439 3.709 -5.741 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.877 4.511 -4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.455 3.443 -4.282 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.462 4.450 -7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.401 4.215 -5.609 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.459 5.795 -6.426 1.00 0.00 H new ATOM 266 N GLU A 21 0.536 8.946 -3.338 1.00 0.00 N ATOM 267 CA GLU A 21 -0.477 9.451 -2.419 1.00 0.00 C ATOM 268 C GLU A 21 -1.668 8.500 -2.347 1.00 0.00 C ATOM 269 O GLU A 21 -2.476 8.429 -3.273 1.00 0.00 O ATOM 270 CB GLU A 21 -0.945 10.841 -2.856 1.00 0.00 C ATOM 271 CG GLU A 21 -1.250 10.942 -4.341 1.00 0.00 C ATOM 272 CD GLU A 21 -0.128 11.595 -5.124 1.00 0.00 C ATOM 273 OE1 GLU A 21 0.552 12.478 -4.561 1.00 0.00 O ATOM 274 OE2 GLU A 21 0.071 11.223 -6.299 1.00 0.00 O ATOM 0 H GLU A 21 0.540 9.399 -4.252 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.030 9.521 -1.427 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.838 11.108 -2.291 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.176 11.571 -2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.433 9.944 -4.739 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.167 11.514 -4.482 1.00 0.00 H new ATOM 281 N ALA A 22 -1.770 7.772 -1.240 1.00 0.00 N ATOM 282 CA ALA A 22 -2.862 6.827 -1.045 1.00 0.00 C ATOM 283 C ALA A 22 -3.842 7.330 0.010 1.00 0.00 C ATOM 284 O ALA A 22 -3.630 7.144 1.207 1.00 0.00 O ATOM 285 CB ALA A 22 -2.316 5.462 -0.652 1.00 0.00 C ATOM 0 H ALA A 22 -1.109 7.819 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.400 6.733 -1.988 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.143 4.766 -0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.662 5.091 -1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.752 5.549 0.276 1.00 0.00 H new ATOM 291 N GLY A 23 -4.916 7.970 -0.444 1.00 0.00 N ATOM 292 CA GLY A 23 -5.912 8.491 0.474 1.00 0.00 C ATOM 293 C GLY A 23 -5.464 9.772 1.150 1.00 0.00 C ATOM 294 O GLY A 23 -5.727 10.866 0.654 1.00 0.00 O ATOM 0 H GLY A 23 -5.114 8.137 -1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.840 8.675 -0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.130 7.740 1.233 1.00 0.00 H new ATOM 298 N GLU A 24 -4.787 9.634 2.286 1.00 0.00 N ATOM 299 CA GLU A 24 -4.305 10.791 3.031 1.00 0.00 C ATOM 300 C GLU A 24 -2.881 10.561 3.531 1.00 0.00 C ATOM 301 O GLU A 24 -2.476 11.105 4.558 1.00 0.00 O ATOM 302 CB GLU A 24 -5.230 11.086 4.213 1.00 0.00 C ATOM 303 CG GLU A 24 -6.602 11.595 3.801 1.00 0.00 C ATOM 304 CD GLU A 24 -6.585 13.056 3.397 1.00 0.00 C ATOM 305 OE1 GLU A 24 -5.705 13.442 2.600 1.00 0.00 O ATOM 306 OE2 GLU A 24 -7.453 13.814 3.879 1.00 0.00 O ATOM 0 H GLU A 24 -4.560 8.734 2.710 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.302 11.649 2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.351 10.178 4.804 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.756 11.826 4.858 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.973 10.996 2.969 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.299 11.459 4.628 1.00 0.00 H new ATOM 313 N LYS A 25 -2.127 9.751 2.797 1.00 0.00 N ATOM 314 CA LYS A 25 -0.748 9.448 3.163 1.00 0.00 C ATOM 315 C LYS A 25 0.155 9.457 1.934 1.00 0.00 C ATOM 316 O LYS A 25 -0.322 9.499 0.800 1.00 0.00 O ATOM 317 CB LYS A 25 -0.670 8.085 3.856 1.00 0.00 C ATOM 318 CG LYS A 25 -1.191 8.098 5.282 1.00 0.00 C ATOM 319 CD LYS A 25 -0.109 7.709 6.275 1.00 0.00 C ATOM 320 CE LYS A 25 -0.562 6.571 7.176 1.00 0.00 C ATOM 321 NZ LYS A 25 -0.629 6.987 8.605 1.00 0.00 N ATOM 0 H LYS A 25 -2.447 9.292 1.944 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.403 10.219 3.852 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.240 7.359 3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.366 7.747 3.860 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.567 9.092 5.524 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.031 7.409 5.370 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.791 7.412 5.736 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.155 8.574 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.543 6.221 6.853 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.126 5.731 7.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.942 6.183 9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.312 7.297 8.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.304 7.771 8.707 1.00 0.00 H new ATOM 335 N HIS A 26 1.464 9.416 2.166 1.00 0.00 N ATOM 336 CA HIS A 26 2.434 9.417 1.078 1.00 0.00 C ATOM 337 C HIS A 26 3.539 8.396 1.333 1.00 0.00 C ATOM 338 O HIS A 26 3.897 8.129 2.480 1.00 0.00 O ATOM 339 CB HIS A 26 3.040 10.810 0.908 1.00 0.00 C ATOM 340 CG HIS A 26 2.088 11.921 1.231 1.00 0.00 C ATOM 341 ND1 HIS A 26 1.944 12.444 2.498 1.00 0.00 N ATOM 342 CD2 HIS A 26 1.231 12.609 0.441 1.00 0.00 C ATOM 343 CE1 HIS A 26 1.037 13.405 2.475 1.00 0.00 C ATOM 344 NE2 HIS A 26 0.590 13.526 1.238 1.00 0.00 N ATOM 0 H HIS A 26 1.876 9.382 3.098 1.00 0.00 H new ATOM 0 HA HIS A 26 1.914 9.141 0.161 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.917 10.896 1.549 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.384 10.925 -0.120 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.079 12.464 -0.618 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.716 13.991 3.323 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.116 14.192 0.925 1.00 0.00 H new ATOM 352 N TYR A 27 4.074 7.829 0.258 1.00 0.00 N ATOM 353 CA TYR A 27 5.136 6.836 0.366 1.00 0.00 C ATOM 354 C TYR A 27 6.029 6.856 -0.871 1.00 0.00 C ATOM 355 O TYR A 27 5.706 7.492 -1.874 1.00 0.00 O ATOM 356 CB TYR A 27 4.539 5.440 0.555 1.00 0.00 C ATOM 357 CG TYR A 27 3.366 5.407 1.508 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.562 5.432 2.883 1.00 0.00 C ATOM 359 CD2 TYR A 27 2.061 5.349 1.033 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.493 5.401 3.758 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.987 5.320 1.901 1.00 0.00 C ATOM 362 CZ TYR A 27 1.207 5.345 3.262 1.00 0.00 C ATOM 363 OH TYR A 27 0.139 5.314 4.129 1.00 0.00 O ATOM 0 H TYR A 27 3.790 8.040 -0.699 1.00 0.00 H new ATOM 0 HA TYR A 27 5.745 7.085 1.235 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.220 5.056 -0.414 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.315 4.769 0.924 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.567 5.476 3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.884 5.326 -0.032 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.663 5.421 4.824 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.021 5.278 1.515 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.696 5.277 3.618 1.00 0.00 H new ATOM 373 N HIS A 28 7.155 6.155 -0.791 1.00 0.00 N ATOM 374 CA HIS A 28 8.096 6.090 -1.903 1.00 0.00 C ATOM 375 C HIS A 28 7.488 5.344 -3.087 1.00 0.00 C ATOM 376 O HIS A 28 6.520 4.595 -2.949 1.00 0.00 O ATOM 377 CB HIS A 28 9.391 5.405 -1.465 1.00 0.00 C ATOM 378 CG HIS A 28 10.421 6.354 -0.934 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.983 6.231 0.319 1.00 0.00 N ATOM 380 CD2 HIS A 28 10.992 7.446 -1.495 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.853 7.207 0.507 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.878 7.958 -0.580 1.00 0.00 N ATOM 0 H HIS A 28 7.438 5.624 0.032 1.00 0.00 H new ATOM 0 HA HIS A 28 8.321 7.110 -2.215 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.160 4.666 -0.698 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.811 4.864 -2.313 1.00 0.00 H new ATOM 0 HD1 HIS A 28 10.762 5.500 0.995 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.788 7.841 -2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.443 7.364 1.398 1.00 0.00 H new ATOM 390 N PRO A 29 8.066 5.552 -4.279 1.00 0.00 N ATOM 391 CA PRO A 29 7.597 4.909 -5.510 1.00 0.00 C ATOM 392 C PRO A 29 7.880 3.410 -5.524 1.00 0.00 C ATOM 393 O PRO A 29 7.498 2.706 -6.459 1.00 0.00 O ATOM 394 CB PRO A 29 8.398 5.615 -6.607 1.00 0.00 C ATOM 395 CG PRO A 29 9.632 6.096 -5.925 1.00 0.00 C ATOM 396 CD PRO A 29 9.223 6.432 -4.517 1.00 0.00 C ATOM 0 HA PRO A 29 6.517 4.996 -5.630 1.00 0.00 H new ATOM 0 HB2 PRO A 29 8.637 4.934 -7.423 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.835 6.443 -7.037 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.407 5.329 -5.934 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.042 6.970 -6.431 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.028 6.239 -3.808 1.00 0.00 H new ATOM 0 HD3 PRO A 29 8.955 7.484 -4.416 1.00 0.00 H new ATOM 404 N SER A 30 8.551 2.929 -4.483 1.00 0.00 N ATOM 405 CA SER A 30 8.888 1.514 -4.378 1.00 0.00 C ATOM 406 C SER A 30 8.390 0.934 -3.058 1.00 0.00 C ATOM 407 O SER A 30 8.028 -0.241 -2.979 1.00 0.00 O ATOM 408 CB SER A 30 10.400 1.318 -4.496 1.00 0.00 C ATOM 409 OG SER A 30 11.058 1.696 -3.299 1.00 0.00 O ATOM 0 H SER A 30 8.872 3.498 -3.700 1.00 0.00 H new ATOM 0 HA SER A 30 8.396 0.987 -5.195 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.618 0.274 -4.721 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.783 1.910 -5.328 1.00 0.00 H new ATOM 0 HG SER A 30 12.023 1.560 -3.399 1.00 0.00 H new ATOM 415 N CYS A 31 8.374 1.765 -2.021 1.00 0.00 N ATOM 416 CA CYS A 31 7.921 1.337 -0.703 1.00 0.00 C ATOM 417 C CYS A 31 6.467 0.877 -0.750 1.00 0.00 C ATOM 418 O CYS A 31 6.082 -0.068 -0.063 1.00 0.00 O ATOM 419 CB CYS A 31 8.075 2.476 0.307 1.00 0.00 C ATOM 420 SG CYS A 31 9.780 2.716 0.903 1.00 0.00 S ATOM 0 H CYS A 31 8.670 2.740 -2.068 1.00 0.00 H new ATOM 0 HA CYS A 31 8.539 0.496 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.728 3.402 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.427 2.280 1.161 1.00 0.00 H new ATOM 0 HG CYS A 31 9.760 3.378 2.022 1.00 0.00 H new ATOM 425 N ALA A 32 5.665 1.553 -1.566 1.00 0.00 N ATOM 426 CA ALA A 32 4.254 1.213 -1.705 1.00 0.00 C ATOM 427 C ALA A 32 4.026 0.295 -2.901 1.00 0.00 C ATOM 428 O ALA A 32 3.991 0.748 -4.047 1.00 0.00 O ATOM 429 CB ALA A 32 3.417 2.477 -1.840 1.00 0.00 C ATOM 0 H ALA A 32 5.968 2.339 -2.141 1.00 0.00 H new ATOM 0 HA ALA A 32 3.944 0.680 -0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.366 2.208 -1.943 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.548 3.096 -0.953 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.737 3.033 -2.721 1.00 0.00 H new ATOM 435 N LEU A 33 3.872 -0.996 -2.629 1.00 0.00 N ATOM 436 CA LEU A 33 3.648 -1.979 -3.684 1.00 0.00 C ATOM 437 C LEU A 33 2.370 -2.771 -3.427 1.00 0.00 C ATOM 438 O LEU A 33 1.988 -2.997 -2.278 1.00 0.00 O ATOM 439 CB LEU A 33 4.841 -2.931 -3.783 1.00 0.00 C ATOM 440 CG LEU A 33 6.223 -2.277 -3.774 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.311 -3.332 -3.644 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.430 -1.448 -5.033 1.00 0.00 C ATOM 0 H LEU A 33 3.898 -1.387 -1.687 1.00 0.00 H new ATOM 0 HA LEU A 33 3.539 -1.445 -4.628 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.789 -3.635 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.742 -3.512 -4.700 1.00 0.00 H new ATOM 0 HG LEU A 33 6.284 -1.613 -2.912 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.288 -2.849 -3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.174 -3.883 -2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.252 -4.022 -4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.419 -0.990 -5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.349 -2.091 -5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.670 -0.668 -5.084 1.00 0.00 H new ATOM 454 N CYS A 34 1.715 -3.194 -4.503 1.00 0.00 N ATOM 455 CA CYS A 34 0.482 -3.963 -4.395 1.00 0.00 C ATOM 456 C CYS A 34 0.699 -5.227 -3.568 1.00 0.00 C ATOM 457 O CYS A 34 1.432 -6.129 -3.974 1.00 0.00 O ATOM 458 CB CYS A 34 -0.036 -4.334 -5.786 1.00 0.00 C ATOM 459 SG CYS A 34 -1.423 -5.515 -5.773 1.00 0.00 S ATOM 0 H CYS A 34 2.018 -3.017 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.260 -3.343 -3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.351 -3.425 -6.299 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.783 -4.759 -6.366 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.422 -5.004 -5.116 1.00 0.00 H new ATOM 464 N VAL A 35 0.057 -5.284 -2.405 1.00 0.00 N ATOM 465 CA VAL A 35 0.179 -6.437 -1.521 1.00 0.00 C ATOM 466 C VAL A 35 -0.113 -7.735 -2.266 1.00 0.00 C ATOM 467 O VAL A 35 0.499 -8.769 -1.996 1.00 0.00 O ATOM 468 CB VAL A 35 -0.774 -6.324 -0.317 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.570 -5.000 0.403 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.220 -6.479 -0.766 1.00 0.00 C ATOM 0 H VAL A 35 -0.552 -4.545 -2.054 1.00 0.00 H new ATOM 0 HA VAL A 35 1.208 -6.452 -1.161 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.546 -7.129 0.382 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.252 -4.938 1.251 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.458 -4.934 0.759 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.770 -4.178 -0.284 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.880 -6.397 0.098 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.464 -5.697 -1.485 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.353 -7.455 -1.233 1.00 0.00 H new ATOM 480 N ARG A 36 -1.051 -7.673 -3.206 1.00 0.00 N ATOM 481 CA ARG A 36 -1.425 -8.843 -3.990 1.00 0.00 C ATOM 482 C ARG A 36 -0.248 -9.334 -4.829 1.00 0.00 C ATOM 483 O ARG A 36 0.346 -10.372 -4.536 1.00 0.00 O ATOM 484 CB ARG A 36 -2.611 -8.517 -4.899 1.00 0.00 C ATOM 485 CG ARG A 36 -3.328 -9.747 -5.431 1.00 0.00 C ATOM 486 CD ARG A 36 -4.760 -9.821 -4.924 1.00 0.00 C ATOM 487 NE ARG A 36 -5.402 -11.083 -5.281 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.290 -12.194 -4.562 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.563 -12.199 -3.453 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.905 -13.303 -4.952 1.00 0.00 N ATOM 0 H ARG A 36 -1.565 -6.825 -3.443 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.713 -9.635 -3.299 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.322 -7.903 -4.347 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.259 -7.920 -5.740 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.327 -9.727 -6.521 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.787 -10.644 -5.129 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.767 -9.704 -3.840 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.334 -8.992 -5.338 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.968 -11.113 -6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.088 -11.348 -3.151 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.478 -13.053 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.465 -13.303 -5.805 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.818 -14.156 -4.399 1.00 0.00 H new ATOM 504 N CYS A 37 0.083 -8.582 -5.873 1.00 0.00 N ATOM 505 CA CYS A 37 1.187 -8.939 -6.755 1.00 0.00 C ATOM 506 C CYS A 37 2.466 -8.214 -6.347 1.00 0.00 C ATOM 507 O CYS A 37 3.536 -8.816 -6.268 1.00 0.00 O ATOM 508 CB CYS A 37 0.837 -8.604 -8.206 1.00 0.00 C ATOM 509 SG CYS A 37 0.610 -6.824 -8.524 1.00 0.00 S ATOM 0 H CYS A 37 -0.399 -7.720 -6.129 1.00 0.00 H new ATOM 0 HA CYS A 37 1.356 -10.012 -6.668 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.627 -8.980 -8.855 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.078 -9.131 -8.479 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.110 -6.302 -7.575 1.00 0.00 H new ATOM 514 N GLY A 38 2.346 -6.915 -6.089 1.00 0.00 N ATOM 515 CA GLY A 38 3.499 -6.128 -5.693 1.00 0.00 C ATOM 516 C GLY A 38 4.186 -5.470 -6.874 1.00 0.00 C ATOM 517 O GLY A 38 5.411 -5.364 -6.906 1.00 0.00 O ATOM 0 H GLY A 38 1.471 -6.394 -6.147 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.185 -5.361 -4.985 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.211 -6.769 -5.173 1.00 0.00 H new ATOM 521 N GLN A 39 3.394 -5.030 -7.847 1.00 0.00 N ATOM 522 CA GLN A 39 3.934 -4.381 -9.036 1.00 0.00 C ATOM 523 C GLN A 39 3.890 -2.863 -8.896 1.00 0.00 C ATOM 524 O GLN A 39 2.831 -2.283 -8.661 1.00 0.00 O ATOM 525 CB GLN A 39 3.153 -4.814 -10.278 1.00 0.00 C ATOM 526 CG GLN A 39 3.433 -6.246 -10.705 1.00 0.00 C ATOM 527 CD GLN A 39 4.570 -6.346 -11.702 1.00 0.00 C ATOM 528 OE1 GLN A 39 4.345 -6.485 -12.905 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.800 -6.275 -11.207 1.00 0.00 N ATOM 0 H GLN A 39 2.377 -5.111 -7.835 1.00 0.00 H new ATOM 0 HA GLN A 39 4.975 -4.687 -9.145 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.086 -4.704 -10.083 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.397 -4.144 -11.102 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.673 -6.843 -9.825 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.531 -6.673 -11.144 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.940 -6.160 -10.203 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.605 -6.336 -11.830 1.00 0.00 H new ATOM 538 N MET A 40 5.048 -2.227 -9.041 1.00 0.00 N ATOM 539 CA MET A 40 5.141 -0.776 -8.931 1.00 0.00 C ATOM 540 C MET A 40 4.074 -0.097 -9.784 1.00 0.00 C ATOM 541 O MET A 40 3.562 -0.682 -10.738 1.00 0.00 O ATOM 542 CB MET A 40 6.530 -0.298 -9.357 1.00 0.00 C ATOM 543 CG MET A 40 7.639 -0.739 -8.415 1.00 0.00 C ATOM 544 SD MET A 40 8.303 -2.362 -8.836 1.00 0.00 S ATOM 545 CE MET A 40 8.643 -3.022 -7.206 1.00 0.00 C ATOM 0 H MET A 40 5.934 -2.693 -9.235 1.00 0.00 H new ATOM 0 HA MET A 40 4.976 -0.505 -7.888 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.744 -0.674 -10.358 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.528 0.790 -9.419 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.444 -0.004 -8.438 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.257 -0.761 -7.395 1.00 0.00 H new ATOM 0 HE1 MET A 40 9.540 -3.640 -7.244 1.00 0.00 H new ATOM 0 HE2 MET A 40 8.797 -2.201 -6.506 1.00 0.00 H new ATOM 0 HE3 MET A 40 7.799 -3.627 -6.875 1.00 0.00 H new ATOM 555 N PHE A 41 3.742 1.141 -9.433 1.00 0.00 N ATOM 556 CA PHE A 41 2.734 1.899 -10.166 1.00 0.00 C ATOM 557 C PHE A 41 3.363 3.094 -10.877 1.00 0.00 C ATOM 558 O PHE A 41 4.582 3.171 -11.025 1.00 0.00 O ATOM 559 CB PHE A 41 1.634 2.378 -9.216 1.00 0.00 C ATOM 560 CG PHE A 41 1.144 1.310 -8.281 1.00 0.00 C ATOM 561 CD1 PHE A 41 1.929 0.883 -7.222 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.103 0.732 -8.460 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.481 -0.099 -6.359 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.557 -0.250 -7.600 1.00 0.00 C ATOM 565 CZ PHE A 41 0.237 -0.667 -6.549 1.00 0.00 C ATOM 0 H PHE A 41 4.156 1.641 -8.646 1.00 0.00 H new ATOM 0 HA PHE A 41 2.295 1.241 -10.916 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.010 3.217 -8.631 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.794 2.749 -9.803 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.903 1.323 -7.069 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.727 1.053 -9.281 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.103 -0.422 -5.537 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.531 -0.691 -7.749 1.00 0.00 H new ATOM 0 HZ PHE A 41 -0.115 -1.436 -5.877 1.00 0.00 H new ATOM 575 N ALA A 42 2.521 4.024 -11.316 1.00 0.00 N ATOM 576 CA ALA A 42 2.993 5.216 -12.010 1.00 0.00 C ATOM 577 C ALA A 42 2.787 6.464 -11.159 1.00 0.00 C ATOM 578 O ALA A 42 2.593 6.375 -9.948 1.00 0.00 O ATOM 579 CB ALA A 42 2.284 5.363 -13.348 1.00 0.00 C ATOM 0 H ALA A 42 1.508 3.975 -11.203 1.00 0.00 H new ATOM 0 HA ALA A 42 4.062 5.103 -12.189 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.646 6.257 -13.855 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.487 4.488 -13.965 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.210 5.449 -13.183 1.00 0.00 H new ATOM 585 N GLU A 43 2.831 7.627 -11.803 1.00 0.00 N ATOM 586 CA GLU A 43 2.651 8.894 -11.103 1.00 0.00 C ATOM 587 C GLU A 43 1.229 9.418 -11.286 1.00 0.00 C ATOM 588 O GLU A 43 1.010 10.625 -11.385 1.00 0.00 O ATOM 589 CB GLU A 43 3.658 9.929 -11.608 1.00 0.00 C ATOM 590 CG GLU A 43 3.383 10.404 -13.025 1.00 0.00 C ATOM 591 CD GLU A 43 3.742 11.863 -13.230 1.00 0.00 C ATOM 592 OE1 GLU A 43 3.250 12.709 -12.454 1.00 0.00 O ATOM 593 OE2 GLU A 43 4.513 12.159 -14.167 1.00 0.00 O ATOM 0 H GLU A 43 2.989 7.718 -12.807 1.00 0.00 H new ATOM 0 HA GLU A 43 2.822 8.721 -10.040 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.650 10.788 -10.938 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.659 9.500 -11.565 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.950 9.792 -13.726 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.328 10.257 -13.255 1.00 0.00 H new ATOM 600 N GLY A 44 0.267 8.502 -11.331 1.00 0.00 N ATOM 601 CA GLY A 44 -1.120 8.891 -11.504 1.00 0.00 C ATOM 602 C GLY A 44 -1.997 7.733 -11.938 1.00 0.00 C ATOM 603 O GLY A 44 -2.846 7.885 -12.815 1.00 0.00 O ATOM 0 H GLY A 44 0.423 7.497 -11.251 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.499 9.299 -10.567 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.181 9.687 -12.246 1.00 0.00 H new ATOM 607 N GLU A 45 -1.790 6.573 -11.323 1.00 0.00 N ATOM 608 CA GLU A 45 -2.568 5.384 -11.654 1.00 0.00 C ATOM 609 C GLU A 45 -3.825 5.299 -10.793 1.00 0.00 C ATOM 610 O GLU A 45 -3.974 6.038 -9.821 1.00 0.00 O ATOM 611 CB GLU A 45 -1.720 4.124 -11.465 1.00 0.00 C ATOM 612 CG GLU A 45 -0.770 3.851 -12.619 1.00 0.00 C ATOM 613 CD GLU A 45 -1.485 3.746 -13.952 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.194 2.740 -14.166 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.337 4.669 -14.780 1.00 0.00 O ATOM 0 H GLU A 45 -1.091 6.431 -10.594 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.869 5.457 -12.699 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.143 4.219 -10.545 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.381 3.267 -11.339 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.029 4.648 -12.671 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.229 2.924 -12.427 1.00 0.00 H new ATOM 622 N GLU A 46 -4.725 4.393 -11.159 1.00 0.00 N ATOM 623 CA GLU A 46 -5.970 4.212 -10.420 1.00 0.00 C ATOM 624 C GLU A 46 -5.976 2.876 -9.683 1.00 0.00 C ATOM 625 O GLU A 46 -5.797 1.820 -10.289 1.00 0.00 O ATOM 626 CB GLU A 46 -7.168 4.289 -11.370 1.00 0.00 C ATOM 627 CG GLU A 46 -7.516 5.705 -11.797 1.00 0.00 C ATOM 628 CD GLU A 46 -8.823 5.778 -12.563 1.00 0.00 C ATOM 629 OE1 GLU A 46 -9.891 5.754 -11.917 1.00 0.00 O ATOM 630 OE2 GLU A 46 -8.776 5.860 -13.808 1.00 0.00 O ATOM 0 H GLU A 46 -4.616 3.773 -11.962 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.046 5.013 -9.685 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.956 3.693 -12.257 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.035 3.841 -10.885 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.580 6.341 -10.914 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.713 6.101 -12.418 1.00 0.00 H new ATOM 637 N MET A 47 -6.182 2.932 -8.371 1.00 0.00 N ATOM 638 CA MET A 47 -6.212 1.727 -7.551 1.00 0.00 C ATOM 639 C MET A 47 -7.104 1.923 -6.329 1.00 0.00 C ATOM 640 O MET A 47 -7.225 3.033 -5.809 1.00 0.00 O ATOM 641 CB MET A 47 -4.797 1.350 -7.109 1.00 0.00 C ATOM 642 CG MET A 47 -3.995 2.524 -6.571 1.00 0.00 C ATOM 643 SD MET A 47 -2.224 2.189 -6.520 1.00 0.00 S ATOM 644 CE MET A 47 -1.566 3.769 -7.048 1.00 0.00 C ATOM 0 H MET A 47 -6.330 3.798 -7.854 1.00 0.00 H new ATOM 0 HA MET A 47 -6.624 0.918 -8.154 1.00 0.00 H new ATOM 0 HB2 MET A 47 -4.859 0.580 -6.340 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.265 0.914 -7.955 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.178 3.400 -7.194 1.00 0.00 H new ATOM 0 HG3 MET A 47 -4.344 2.768 -5.568 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.477 3.722 -7.067 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.937 4.002 -8.046 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.883 4.546 -6.352 1.00 0.00 H new ATOM 654 N TYR A 48 -7.726 0.840 -5.875 1.00 0.00 N ATOM 655 CA TYR A 48 -8.608 0.895 -4.716 1.00 0.00 C ATOM 656 C TYR A 48 -7.808 0.824 -3.419 1.00 0.00 C ATOM 657 O TYR A 48 -6.777 0.154 -3.347 1.00 0.00 O ATOM 658 CB TYR A 48 -9.622 -0.249 -4.766 1.00 0.00 C ATOM 659 CG TYR A 48 -10.436 -0.281 -6.040 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.516 0.574 -6.220 1.00 0.00 C ATOM 661 CD2 TYR A 48 -10.124 -1.167 -7.065 1.00 0.00 C ATOM 662 CE1 TYR A 48 -12.263 0.547 -7.381 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.864 -1.199 -8.231 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.933 -0.341 -8.384 1.00 0.00 C ATOM 665 OH TYR A 48 -12.674 -0.370 -9.543 1.00 0.00 O ATOM 0 H TYR A 48 -7.635 -0.086 -6.292 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.141 1.845 -4.741 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.094 -1.196 -4.658 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.298 -0.162 -3.915 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.776 1.272 -5.438 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.289 -1.842 -6.948 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -13.101 1.217 -7.503 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.607 -1.892 -9.018 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.310 -1.050 -10.147 1.00 0.00 H new ATOM 675 N LEU A 49 -8.292 1.519 -2.395 1.00 0.00 N ATOM 676 CA LEU A 49 -7.624 1.536 -1.098 1.00 0.00 C ATOM 677 C LEU A 49 -8.523 0.950 -0.015 1.00 0.00 C ATOM 678 O LEU A 49 -9.722 1.225 0.025 1.00 0.00 O ATOM 679 CB LEU A 49 -7.223 2.965 -0.727 1.00 0.00 C ATOM 680 CG LEU A 49 -5.855 3.429 -1.226 1.00 0.00 C ATOM 681 CD1 LEU A 49 -4.757 2.517 -0.701 1.00 0.00 C ATOM 682 CD2 LEU A 49 -5.829 3.477 -2.747 1.00 0.00 C ATOM 0 H LEU A 49 -9.144 2.078 -2.438 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.727 0.921 -1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.980 3.646 -1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.241 3.056 0.359 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.675 4.435 -0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.790 2.863 -1.067 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.760 2.534 0.389 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -4.933 1.499 -1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.847 3.810 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.032 2.483 -3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -6.589 4.173 -3.102 1.00 0.00 H new ATOM 694 N GLN A 50 -7.936 0.143 0.863 1.00 0.00 N ATOM 695 CA GLN A 50 -8.685 -0.480 1.948 1.00 0.00 C ATOM 696 C GLN A 50 -7.886 -0.451 3.247 1.00 0.00 C ATOM 697 O GLN A 50 -6.862 -1.121 3.373 1.00 0.00 O ATOM 698 CB GLN A 50 -9.041 -1.923 1.586 1.00 0.00 C ATOM 699 CG GLN A 50 -10.535 -2.158 1.426 1.00 0.00 C ATOM 700 CD GLN A 50 -11.260 -2.228 2.756 1.00 0.00 C ATOM 701 OE1 GLN A 50 -10.733 -1.809 3.787 1.00 0.00 O ATOM 702 NE2 GLN A 50 -12.477 -2.758 2.739 1.00 0.00 N ATOM 0 H GLN A 50 -6.944 -0.095 0.844 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.604 0.088 2.095 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.538 -2.191 0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.657 -2.588 2.360 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.963 -1.356 0.825 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.696 -3.087 0.879 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -12.875 -3.093 1.862 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -13.014 -2.830 3.603 1.00 0.00 H new ATOM 711 N GLY A 51 -8.363 0.330 4.212 1.00 0.00 N ATOM 712 CA GLY A 51 -7.681 0.432 5.489 1.00 0.00 C ATOM 713 C GLY A 51 -6.374 1.193 5.389 1.00 0.00 C ATOM 714 O GLY A 51 -6.263 2.317 5.879 1.00 0.00 O ATOM 0 H GLY A 51 -9.209 0.894 4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.333 0.929 6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.487 -0.569 5.875 1.00 0.00 H new ATOM 718 N SER A 52 -5.380 0.580 4.753 1.00 0.00 N ATOM 719 CA SER A 52 -4.072 1.205 4.596 1.00 0.00 C ATOM 720 C SER A 52 -3.187 0.385 3.662 1.00 0.00 C ATOM 721 O SER A 52 -1.963 0.382 3.793 1.00 0.00 O ATOM 722 CB SER A 52 -3.391 1.361 5.957 1.00 0.00 C ATOM 723 OG SER A 52 -3.766 2.578 6.578 1.00 0.00 O ATOM 0 H SER A 52 -5.456 -0.349 4.338 1.00 0.00 H new ATOM 0 HA SER A 52 -4.218 2.192 4.156 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.660 0.523 6.600 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.309 1.332 5.831 1.00 0.00 H new ATOM 0 HG SER A 52 -4.694 2.792 6.345 1.00 0.00 H new ATOM 729 N SER A 53 -3.817 -0.310 2.719 1.00 0.00 N ATOM 730 CA SER A 53 -3.088 -1.137 1.765 1.00 0.00 C ATOM 731 C SER A 53 -3.487 -0.795 0.333 1.00 0.00 C ATOM 732 O SER A 53 -4.615 -0.372 0.076 1.00 0.00 O ATOM 733 CB SER A 53 -3.350 -2.620 2.039 1.00 0.00 C ATOM 734 OG SER A 53 -3.305 -2.897 3.428 1.00 0.00 O ATOM 0 H SER A 53 -4.830 -0.316 2.596 1.00 0.00 H new ATOM 0 HA SER A 53 -2.024 -0.935 1.885 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.325 -2.900 1.640 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.607 -3.226 1.520 1.00 0.00 H new ATOM 0 HG SER A 53 -3.477 -3.850 3.577 1.00 0.00 H new ATOM 740 N ILE A 54 -2.554 -0.980 -0.595 1.00 0.00 N ATOM 741 CA ILE A 54 -2.808 -0.692 -2.001 1.00 0.00 C ATOM 742 C ILE A 54 -3.277 -1.939 -2.742 1.00 0.00 C ATOM 743 O ILE A 54 -2.583 -2.955 -2.769 1.00 0.00 O ATOM 744 CB ILE A 54 -1.552 -0.137 -2.698 1.00 0.00 C ATOM 745 CG1 ILE A 54 -1.074 1.137 -1.997 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.838 0.136 -4.167 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.340 1.533 -2.362 1.00 0.00 C ATOM 0 H ILE A 54 -1.616 -1.328 -0.398 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.594 0.063 -2.031 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.760 -0.883 -2.635 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.748 1.955 -2.249 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.136 0.993 -0.918 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.941 0.528 -4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.136 -0.790 -4.658 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.643 0.866 -4.251 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.612 2.444 -1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 54 1.025 0.732 -2.085 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.403 1.709 -3.436 1.00 0.00 H new ATOM 759 N TRP A 55 -4.459 -1.854 -3.342 1.00 0.00 N ATOM 760 CA TRP A 55 -5.021 -2.976 -4.086 1.00 0.00 C ATOM 761 C TRP A 55 -5.291 -2.588 -5.535 1.00 0.00 C ATOM 762 O TRP A 55 -6.110 -1.710 -5.810 1.00 0.00 O ATOM 763 CB TRP A 55 -6.313 -3.458 -3.424 1.00 0.00 C ATOM 764 CG TRP A 55 -6.126 -3.888 -2.000 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.289 -3.120 -0.883 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.739 -5.189 -1.542 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.027 -3.864 0.242 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.688 -5.136 -0.135 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.433 -6.392 -2.183 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.342 -6.241 0.638 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.090 -7.488 -1.414 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.047 -7.407 -0.015 1.00 0.00 C ATOM 0 H TRP A 55 -5.047 -1.020 -3.328 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.293 -3.787 -4.077 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -7.052 -2.658 -3.460 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.718 -4.292 -3.998 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.581 -2.080 -0.884 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.077 -3.524 1.202 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.464 -6.464 -3.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.308 -6.180 1.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.851 -8.423 -1.899 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.776 -8.281 0.558 1.00 0.00 H new ATOM 783 N HIS A 56 -4.600 -3.248 -6.459 1.00 0.00 N ATOM 784 CA HIS A 56 -4.767 -2.971 -7.881 1.00 0.00 C ATOM 785 C HIS A 56 -6.236 -3.069 -8.285 1.00 0.00 C ATOM 786 O HIS A 56 -7.066 -3.624 -7.565 1.00 0.00 O ATOM 787 CB HIS A 56 -3.932 -3.945 -8.713 1.00 0.00 C ATOM 788 CG HIS A 56 -2.579 -3.415 -9.076 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.409 -4.097 -8.816 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.214 -2.263 -9.685 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.383 -3.386 -9.247 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.844 -2.268 -9.779 1.00 0.00 N ATOM 0 H HIS A 56 -3.919 -3.978 -6.248 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.423 -1.954 -8.071 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.812 -4.875 -8.157 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.475 -4.188 -9.626 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.346 -5.008 -8.362 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.877 -1.484 -10.033 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.657 -3.670 -9.177 1.00 0.00 H new ATOM 800 N PRO A 57 -6.564 -2.516 -9.462 1.00 0.00 N ATOM 801 CA PRO A 57 -7.933 -2.527 -9.987 1.00 0.00 C ATOM 802 C PRO A 57 -8.382 -3.923 -10.406 1.00 0.00 C ATOM 803 O PRO A 57 -9.556 -4.271 -10.284 1.00 0.00 O ATOM 804 CB PRO A 57 -7.854 -1.603 -11.204 1.00 0.00 C ATOM 805 CG PRO A 57 -6.427 -1.660 -11.630 1.00 0.00 C ATOM 806 CD PRO A 57 -5.626 -1.838 -10.371 1.00 0.00 C ATOM 0 HA PRO A 57 -8.659 -2.208 -9.239 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.519 -1.939 -12.000 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.151 -0.586 -10.949 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.258 -2.487 -12.320 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.138 -0.747 -12.150 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.732 -2.437 -10.545 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.295 -0.881 -9.967 1.00 0.00 H new ATOM 814 N ALA A 58 -7.439 -4.719 -10.899 1.00 0.00 N ATOM 815 CA ALA A 58 -7.737 -6.078 -11.334 1.00 0.00 C ATOM 816 C ALA A 58 -7.498 -7.079 -10.209 1.00 0.00 C ATOM 817 O ALA A 58 -8.292 -7.997 -10.001 1.00 0.00 O ATOM 818 CB ALA A 58 -6.898 -6.439 -12.551 1.00 0.00 C ATOM 0 H ALA A 58 -6.462 -4.446 -11.007 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.791 -6.123 -11.607 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -7.131 -7.457 -12.865 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -7.121 -5.748 -13.364 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.840 -6.371 -12.297 1.00 0.00 H new ATOM 824 N CYS A 59 -6.398 -6.898 -9.485 1.00 0.00 N ATOM 825 CA CYS A 59 -6.053 -7.785 -8.382 1.00 0.00 C ATOM 826 C CYS A 59 -7.190 -7.858 -7.366 1.00 0.00 C ATOM 827 O CYS A 59 -7.773 -8.920 -7.147 1.00 0.00 O ATOM 828 CB CYS A 59 -4.772 -7.306 -7.696 1.00 0.00 C ATOM 829 SG CYS A 59 -3.300 -7.330 -8.769 1.00 0.00 S ATOM 0 H CYS A 59 -5.730 -6.144 -9.643 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.888 -8.783 -8.789 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.926 -6.290 -7.331 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.583 -7.933 -6.824 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.302 -6.774 -8.149 1.00 0.00 H new ATOM 834 N ARG A 60 -7.499 -6.722 -6.750 1.00 0.00 N ATOM 835 CA ARG A 60 -8.565 -6.657 -5.757 1.00 0.00 C ATOM 836 C ARG A 60 -9.728 -7.565 -6.148 1.00 0.00 C ATOM 837 O ARG A 60 -10.194 -8.372 -5.344 1.00 0.00 O ATOM 838 CB ARG A 60 -9.059 -5.218 -5.601 1.00 0.00 C ATOM 839 CG ARG A 60 -9.829 -4.974 -4.314 1.00 0.00 C ATOM 840 CD ARG A 60 -11.328 -4.927 -4.562 1.00 0.00 C ATOM 841 NE ARG A 60 -11.987 -3.911 -3.745 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.151 -3.355 -4.060 1.00 0.00 C ATOM 843 NH1 ARG A 60 -13.782 -3.715 -5.170 1.00 0.00 N ATOM 844 NH2 ARG A 60 -13.687 -2.438 -3.266 1.00 0.00 N ATOM 0 H ARG A 60 -7.027 -5.834 -6.921 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.161 -7.001 -4.805 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.203 -4.543 -5.636 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.697 -4.968 -6.449 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.602 -5.764 -3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.504 -4.035 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.515 -4.722 -5.616 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.762 -5.903 -4.346 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.528 -3.612 -2.885 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.373 -4.420 -5.783 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -14.676 -3.287 -5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -13.205 -2.159 -2.412 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -14.581 -2.012 -3.510 1.00 0.00 H new ATOM 858 N GLN A 61 -10.191 -7.426 -7.386 1.00 0.00 N ATOM 859 CA GLN A 61 -11.299 -8.233 -7.882 1.00 0.00 C ATOM 860 C GLN A 61 -11.179 -9.676 -7.403 1.00 0.00 C ATOM 861 O GLN A 61 -12.130 -10.243 -6.867 1.00 0.00 O ATOM 862 CB GLN A 61 -11.344 -8.192 -9.411 1.00 0.00 C ATOM 863 CG GLN A 61 -11.557 -6.797 -9.976 1.00 0.00 C ATOM 864 CD GLN A 61 -12.085 -6.818 -11.397 1.00 0.00 C ATOM 865 OE1 GLN A 61 -12.500 -7.861 -11.902 1.00 0.00 O ATOM 866 NE2 GLN A 61 -12.074 -5.662 -12.050 1.00 0.00 N ATOM 0 H GLN A 61 -9.816 -6.762 -8.064 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.225 -7.815 -7.487 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.411 -8.596 -9.805 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.146 -8.843 -9.760 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -12.257 -6.254 -9.340 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.614 -6.251 -9.951 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.721 -4.821 -11.593 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -12.419 -5.615 -13.009 1.00 0.00 H new ATOM 875 N ALA A 62 -10.004 -10.264 -7.601 1.00 0.00 N ATOM 876 CA ALA A 62 -9.759 -11.640 -7.188 1.00 0.00 C ATOM 877 C ALA A 62 -9.745 -11.763 -5.668 1.00 0.00 C ATOM 878 O ALA A 62 -10.288 -12.715 -5.108 1.00 0.00 O ATOM 879 CB ALA A 62 -8.446 -12.141 -7.772 1.00 0.00 C ATOM 0 H ALA A 62 -9.207 -9.809 -8.045 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.572 -12.258 -7.569 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.276 -13.170 -7.455 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.492 -12.099 -8.860 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.628 -11.513 -7.419 1.00 0.00 H new ATOM 885 N ALA A 63 -9.121 -10.794 -5.007 1.00 0.00 N ATOM 886 CA ALA A 63 -9.038 -10.794 -3.552 1.00 0.00 C ATOM 887 C ALA A 63 -10.310 -10.228 -2.929 1.00 0.00 C ATOM 888 O ALA A 63 -10.256 -9.507 -1.933 1.00 0.00 O ATOM 889 CB ALA A 63 -7.824 -9.999 -3.093 1.00 0.00 C ATOM 0 H ALA A 63 -8.666 -9.999 -5.456 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.930 -11.826 -3.219 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.774 -10.007 -2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.919 -10.449 -3.501 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.908 -8.971 -3.445 1.00 0.00 H new ATOM 895 N ARG A 64 -11.451 -10.559 -3.523 1.00 0.00 N ATOM 896 CA ARG A 64 -12.737 -10.082 -3.028 1.00 0.00 C ATOM 897 C ARG A 64 -13.328 -11.062 -2.019 1.00 0.00 C ATOM 898 O ARG A 64 -13.793 -10.666 -0.950 1.00 0.00 O ATOM 899 CB ARG A 64 -13.711 -9.878 -4.189 1.00 0.00 C ATOM 900 CG ARG A 64 -13.770 -8.445 -4.691 1.00 0.00 C ATOM 901 CD ARG A 64 -14.908 -7.673 -4.042 1.00 0.00 C ATOM 902 NE ARG A 64 -14.422 -6.665 -3.104 1.00 0.00 N ATOM 903 CZ ARG A 64 -15.117 -5.587 -2.759 1.00 0.00 C ATOM 904 NH1 ARG A 64 -16.321 -5.377 -3.273 1.00 0.00 N ATOM 905 NH2 ARG A 64 -14.607 -4.715 -1.899 1.00 0.00 N ATOM 0 H ARG A 64 -11.512 -11.156 -4.348 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.574 -9.127 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.423 -10.531 -5.013 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.708 -10.185 -3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.824 -7.946 -4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.898 -8.443 -5.773 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.505 -7.190 -4.815 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.565 -8.368 -3.519 1.00 0.00 H new ATOM 0 HE ARG A 64 -13.498 -6.796 -2.691 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -16.716 -6.044 -3.935 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -16.852 -4.548 -3.006 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -13.681 -4.872 -1.502 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -15.141 -3.887 -1.635 1.00 0.00 H new