USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 258 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 20 TYR OH : rot -82:sc= 1.23 USER MOD Set 1.2: A 49 HIS : no HE2:sc= 0.96 K(o=2.2,f=-2) USER MOD Set 2.1: A 31 CYS SG : rot -55:sc= 0.312 USER MOD Set 2.2: A 34 CYS SG : rot -144:sc= -0.418 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -2.43 K(o=-3.1,f=-5.9) USER MOD Set 2.4: A 50 CYS SG : rot -110:sc= -0.533 USER MOD Set 3.1: A 18 CYS SG : rot 174:sc= 0.25 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.257 USER MOD Set 3.3: A 39 CYS SG : rot -132:sc= -0.0482 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -0.61 X(o=-0.67,f=-0.63) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -2.72! C(o=-2.7!,f=-4.5!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0358 X(o=-0.036,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0.0403 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -127:sc= 1.41 (180deg=-0.541) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 2.664 6.057 -8.052 1.00 53.10 N ATOM 66 CA GLY A 15 3.362 6.801 -9.084 1.00 73.03 C ATOM 67 C GLY A 15 3.434 6.044 -10.396 1.00 4.14 C ATOM 68 O GLY A 15 3.488 4.814 -10.409 1.00 52.25 O ATOM 0 HA2 GLY A 15 2.858 7.754 -9.245 1.00 73.03 H new ATOM 0 HA3 GLY A 15 4.372 7.029 -8.743 1.00 73.03 H new ATOM 72 N LYS A 16 3.435 6.780 -11.502 1.00 70.31 N ATOM 73 CA LYS A 16 3.501 6.172 -12.826 1.00 21.43 C ATOM 74 C LYS A 16 4.900 6.308 -13.418 1.00 40.30 C ATOM 75 O LYS A 16 5.538 7.354 -13.294 1.00 3.15 O ATOM 76 CB LYS A 16 2.475 6.819 -13.759 1.00 21.23 C ATOM 77 CG LYS A 16 1.427 5.849 -14.276 1.00 14.20 C ATOM 78 CD LYS A 16 0.074 6.092 -13.627 1.00 42.24 C ATOM 79 CE LYS A 16 -0.793 4.843 -13.663 1.00 15.50 C ATOM 80 NZ LYS A 16 -2.244 5.173 -13.589 1.00 43.40 N ATOM 0 H LYS A 16 3.391 7.799 -11.508 1.00 70.31 H new ATOM 0 HA LYS A 16 3.271 5.112 -12.723 1.00 21.43 H new ATOM 0 HB2 LYS A 16 1.977 7.631 -13.230 1.00 21.23 H new ATOM 0 HB3 LYS A 16 2.997 7.263 -14.607 1.00 21.23 H new ATOM 0 HG2 LYS A 16 1.337 5.952 -15.357 1.00 14.20 H new ATOM 0 HG3 LYS A 16 1.748 4.826 -14.079 1.00 14.20 H new ATOM 0 HD2 LYS A 16 0.216 6.408 -12.594 1.00 42.24 H new ATOM 0 HD3 LYS A 16 -0.437 6.906 -14.142 1.00 42.24 H new ATOM 0 HE2 LYS A 16 -0.593 4.288 -14.580 1.00 15.50 H new ATOM 0 HE3 LYS A 16 -0.526 4.191 -12.831 1.00 15.50 H new ATOM 0 HZ1 LYS A 16 -2.801 4.295 -13.616 1.00 43.40 H new ATOM 0 HZ2 LYS A 16 -2.440 5.680 -12.702 1.00 43.40 H new ATOM 0 HZ3 LYS A 16 -2.505 5.774 -14.397 1.00 43.40 H new ATOM 94 N HIS A 17 5.371 5.246 -14.064 1.00 12.12 N ATOM 95 CA HIS A 17 6.694 5.249 -14.678 1.00 30.14 C ATOM 96 C HIS A 17 6.619 5.713 -16.129 1.00 74.11 C ATOM 97 O HIS A 17 5.707 5.336 -16.866 1.00 31.41 O ATOM 98 CB HIS A 17 7.315 3.853 -14.608 1.00 11.54 C ATOM 99 CG HIS A 17 7.171 3.200 -13.268 1.00 13.35 C ATOM 100 ND1 HIS A 17 5.986 2.655 -12.819 1.00 50.44 N ATOM 101 CD2 HIS A 17 8.072 3.005 -12.276 1.00 73.35 C ATOM 102 CE1 HIS A 17 6.164 2.154 -11.610 1.00 50.40 C ATOM 103 NE2 HIS A 17 7.421 2.353 -11.258 1.00 3.03 N ATOM 0 H HIS A 17 4.856 4.373 -14.176 1.00 12.12 H new ATOM 0 HA HIS A 17 7.323 5.947 -14.124 1.00 30.14 H new ATOM 0 HB2 HIS A 17 6.850 3.219 -15.364 1.00 11.54 H new ATOM 0 HB3 HIS A 17 8.374 3.922 -14.857 1.00 11.54 H new ATOM 0 HD1 HIS A 17 5.109 2.641 -13.340 1.00 50.44 H new ATOM 0 HD2 HIS A 17 9.109 3.306 -12.284 1.00 73.35 H new ATOM 0 HE1 HIS A 17 5.410 1.665 -11.011 1.00 50.40 H new ATOM 111 N CYS A 18 7.582 6.534 -16.534 1.00 20.24 N ATOM 112 CA CYS A 18 7.625 7.051 -17.896 1.00 71.20 C ATOM 113 C CYS A 18 7.515 5.917 -18.912 1.00 2.13 C ATOM 114 O CYS A 18 7.964 4.799 -18.660 1.00 51.23 O ATOM 115 CB CYS A 18 8.919 7.833 -18.126 1.00 43.15 C ATOM 116 SG CYS A 18 8.894 8.894 -19.607 1.00 74.45 S ATOM 0 H CYS A 18 8.344 6.856 -15.937 1.00 20.24 H new ATOM 0 HA CYS A 18 6.775 7.720 -18.031 1.00 71.20 H new ATOM 0 HB2 CYS A 18 9.117 8.453 -17.251 1.00 43.15 H new ATOM 0 HB3 CYS A 18 9.746 7.129 -18.211 1.00 43.15 H new ATOM 0 HG CYS A 18 9.977 9.612 -19.644 1.00 74.45 H new ATOM 121 N ALA A 19 6.915 6.215 -20.060 1.00 24.33 N ATOM 122 CA ALA A 19 6.749 5.222 -21.114 1.00 54.21 C ATOM 123 C ALA A 19 7.813 5.384 -22.194 1.00 1.31 C ATOM 124 O ALA A 19 7.683 4.845 -23.293 1.00 41.33 O ATOM 125 CB ALA A 19 5.358 5.326 -21.722 1.00 14.43 C ATOM 0 H ALA A 19 6.536 7.135 -20.283 1.00 24.33 H new ATOM 0 HA ALA A 19 6.867 4.234 -20.670 1.00 54.21 H new ATOM 0 HB1 ALA A 19 5.248 4.579 -22.508 1.00 14.43 H new ATOM 0 HB2 ALA A 19 4.609 5.153 -20.949 1.00 14.43 H new ATOM 0 HB3 ALA A 19 5.219 6.321 -22.145 1.00 14.43 H new ATOM 131 N TYR A 20 8.865 6.130 -21.874 1.00 33.00 N ATOM 132 CA TYR A 20 9.950 6.366 -22.818 1.00 64.54 C ATOM 133 C TYR A 20 11.305 6.102 -22.168 1.00 1.42 C ATOM 134 O TYR A 20 12.206 5.537 -22.788 1.00 40.12 O ATOM 135 CB TYR A 20 9.895 7.801 -23.344 1.00 72.10 C ATOM 136 CG TYR A 20 10.837 8.060 -24.497 1.00 44.35 C ATOM 137 CD1 TYR A 20 11.661 9.179 -24.509 1.00 10.42 C ATOM 138 CD2 TYR A 20 10.904 7.187 -25.576 1.00 52.22 C ATOM 139 CE1 TYR A 20 12.523 9.421 -25.561 1.00 23.03 C ATOM 140 CE2 TYR A 20 11.764 7.420 -26.632 1.00 1.04 C ATOM 141 CZ TYR A 20 12.572 8.538 -26.619 1.00 54.24 C ATOM 142 OH TYR A 20 13.429 8.774 -27.670 1.00 11.45 O ATOM 0 H TYR A 20 8.989 6.581 -20.968 1.00 33.00 H new ATOM 0 HA TYR A 20 9.827 5.676 -23.653 1.00 64.54 H new ATOM 0 HB2 TYR A 20 8.876 8.024 -23.661 1.00 72.10 H new ATOM 0 HB3 TYR A 20 10.133 8.486 -22.531 1.00 72.10 H new ATOM 0 HD1 TYR A 20 11.627 9.872 -23.681 1.00 10.42 H new ATOM 0 HD2 TYR A 20 10.273 6.311 -25.589 1.00 52.22 H new ATOM 0 HE1 TYR A 20 13.155 10.297 -25.555 1.00 23.03 H new ATOM 0 HE2 TYR A 20 11.803 6.731 -27.463 1.00 1.04 H new ATOM 0 HH TYR A 20 13.018 9.412 -28.290 1.00 11.45 H new ATOM 152 N CYS A 21 11.441 6.516 -20.912 1.00 44.24 N ATOM 153 CA CYS A 21 12.685 6.327 -20.175 1.00 35.51 C ATOM 154 C CYS A 21 12.469 5.415 -18.970 1.00 73.03 C ATOM 155 O CYS A 21 13.426 4.928 -18.368 1.00 14.32 O ATOM 156 CB CYS A 21 13.240 7.676 -19.714 1.00 72.34 C ATOM 157 SG CYS A 21 12.436 8.340 -18.221 1.00 32.24 S ATOM 0 H CYS A 21 10.705 6.984 -20.384 1.00 44.24 H new ATOM 0 HA CYS A 21 13.406 5.855 -20.843 1.00 35.51 H new ATOM 0 HB2 CYS A 21 14.308 7.571 -19.522 1.00 72.34 H new ATOM 0 HB3 CYS A 21 13.131 8.397 -20.524 1.00 72.34 H new ATOM 0 HG CYS A 21 12.975 9.481 -17.909 1.00 32.24 H new ATOM 162 N ARG A 22 11.205 5.189 -18.625 1.00 63.55 N ATOM 163 CA ARG A 22 10.863 4.337 -17.493 1.00 24.41 C ATOM 164 C ARG A 22 11.410 4.917 -16.192 1.00 30.23 C ATOM 165 O ARG A 22 12.300 4.338 -15.569 1.00 35.31 O ATOM 166 CB ARG A 22 11.413 2.925 -17.705 1.00 22.11 C ATOM 167 CG ARG A 22 10.969 2.288 -19.012 1.00 12.24 C ATOM 168 CD ARG A 22 9.651 1.546 -18.850 1.00 42.40 C ATOM 169 NE ARG A 22 9.835 0.098 -18.849 1.00 22.43 N ATOM 170 CZ ARG A 22 10.004 -0.623 -19.952 1.00 10.21 C ATOM 171 NH1 ARG A 22 10.012 -0.032 -21.139 1.00 3.23 N ATOM 172 NH2 ARG A 22 10.165 -1.937 -19.869 1.00 64.22 N ATOM 0 H ARG A 22 10.402 5.584 -19.113 1.00 63.55 H new ATOM 0 HA ARG A 22 9.776 4.289 -17.422 1.00 24.41 H new ATOM 0 HB2 ARG A 22 12.502 2.961 -17.680 1.00 22.11 H new ATOM 0 HB3 ARG A 22 11.096 2.292 -16.876 1.00 22.11 H new ATOM 0 HG2 ARG A 22 10.863 3.058 -19.776 1.00 12.24 H new ATOM 0 HG3 ARG A 22 11.737 1.597 -19.361 1.00 12.24 H new ATOM 0 HD2 ARG A 22 9.175 1.852 -17.918 1.00 42.40 H new ATOM 0 HD3 ARG A 22 8.976 1.825 -19.659 1.00 42.40 H new ATOM 0 HE ARG A 22 9.834 -0.387 -17.952 1.00 22.43 H new ATOM 0 HH11 ARG A 22 9.888 0.978 -21.207 1.00 3.23 H new ATOM 0 HH12 ARG A 22 10.142 -0.588 -21.984 1.00 3.23 H new ATOM 0 HH21 ARG A 22 10.159 -2.395 -18.958 1.00 64.22 H new ATOM 0 HH22 ARG A 22 10.295 -2.489 -20.717 1.00 64.22 H new ATOM 186 N GLN A 23 10.872 6.063 -15.789 1.00 14.23 N ATOM 187 CA GLN A 23 11.307 6.722 -14.563 1.00 33.43 C ATOM 188 C GLN A 23 10.153 6.847 -13.573 1.00 61.30 C ATOM 189 O GLN A 23 9.147 7.499 -13.855 1.00 42.31 O ATOM 190 CB GLN A 23 11.877 8.106 -14.877 1.00 21.21 C ATOM 191 CG GLN A 23 12.140 8.950 -13.641 1.00 0.44 C ATOM 192 CD GLN A 23 13.156 10.048 -13.889 1.00 12.00 C ATOM 193 OE1 GLN A 23 12.797 11.210 -14.080 1.00 11.44 O ATOM 194 NE2 GLN A 23 14.433 9.684 -13.888 1.00 11.40 N ATOM 0 H GLN A 23 10.134 6.555 -16.293 1.00 14.23 H new ATOM 0 HA GLN A 23 12.087 6.110 -14.109 1.00 33.43 H new ATOM 0 HB2 GLN A 23 12.808 7.989 -15.432 1.00 21.21 H new ATOM 0 HB3 GLN A 23 11.182 8.637 -15.528 1.00 21.21 H new ATOM 0 HG2 GLN A 23 11.204 9.396 -13.304 1.00 0.44 H new ATOM 0 HG3 GLN A 23 12.495 8.307 -12.836 1.00 0.44 H new ATOM 0 HE21 GLN A 23 14.685 8.709 -13.725 1.00 11.40 H new ATOM 0 HE22 GLN A 23 15.162 10.379 -14.050 1.00 11.40 H new ATOM 203 N LEU A 24 10.305 6.217 -12.413 1.00 54.40 N ATOM 204 CA LEU A 24 9.275 6.258 -11.380 1.00 71.34 C ATOM 205 C LEU A 24 9.090 7.676 -10.851 1.00 51.20 C ATOM 206 O LEU A 24 9.944 8.198 -10.135 1.00 1.45 O ATOM 207 CB LEU A 24 9.640 5.316 -10.232 1.00 34.14 C ATOM 208 CG LEU A 24 8.770 5.418 -8.978 1.00 74.43 C ATOM 209 CD1 LEU A 24 8.010 4.120 -8.749 1.00 2.11 C ATOM 210 CD2 LEU A 24 9.621 5.761 -7.765 1.00 12.34 C ATOM 0 H LEU A 24 11.131 5.672 -12.164 1.00 54.40 H new ATOM 0 HA LEU A 24 8.335 5.932 -11.825 1.00 71.34 H new ATOM 0 HB2 LEU A 24 9.593 4.291 -10.600 1.00 34.14 H new ATOM 0 HB3 LEU A 24 10.675 5.505 -9.948 1.00 34.14 H new ATOM 0 HG LEU A 24 8.045 6.218 -9.126 1.00 74.43 H new ATOM 0 HD11 LEU A 24 7.396 4.211 -7.853 1.00 2.11 H new ATOM 0 HD12 LEU A 24 7.370 3.917 -9.608 1.00 2.11 H new ATOM 0 HD13 LEU A 24 8.718 3.301 -8.622 1.00 2.11 H new ATOM 0 HD21 LEU A 24 8.985 5.829 -6.882 1.00 12.34 H new ATOM 0 HD22 LEU A 24 10.369 4.983 -7.614 1.00 12.34 H new ATOM 0 HD23 LEU A 24 10.119 6.717 -7.928 1.00 12.34 H new ATOM 222 N ASP A 25 7.969 8.293 -11.207 1.00 14.31 N ATOM 223 CA ASP A 25 7.669 9.650 -10.765 1.00 44.50 C ATOM 224 C ASP A 25 6.392 9.681 -9.931 1.00 44.42 C ATOM 225 O ASP A 25 5.539 8.802 -10.051 1.00 54.44 O ATOM 226 CB ASP A 25 7.530 10.583 -11.970 1.00 34.45 C ATOM 227 CG ASP A 25 7.885 12.018 -11.635 1.00 53.01 C ATOM 228 OD1 ASP A 25 6.973 12.872 -11.644 1.00 25.44 O ATOM 229 OD2 ASP A 25 9.074 12.288 -11.366 1.00 1.03 O ATOM 0 H ASP A 25 7.253 7.875 -11.801 1.00 14.31 H new ATOM 0 HA ASP A 25 8.495 9.994 -10.143 1.00 44.50 H new ATOM 0 HB2 ASP A 25 8.175 10.231 -12.775 1.00 34.45 H new ATOM 0 HB3 ASP A 25 6.506 10.542 -12.341 1.00 34.45 H new ATOM 234 N PHE A 26 6.269 10.699 -9.085 1.00 73.41 N ATOM 235 CA PHE A 26 5.097 10.843 -8.229 1.00 52.13 C ATOM 236 C PHE A 26 3.976 11.576 -8.961 1.00 70.41 C ATOM 237 O PHE A 26 2.801 11.234 -8.822 1.00 32.40 O ATOM 238 CB PHE A 26 5.464 11.597 -6.949 1.00 55.14 C ATOM 239 CG PHE A 26 6.713 11.087 -6.290 1.00 70.22 C ATOM 240 CD1 PHE A 26 7.959 11.539 -6.693 1.00 40.42 C ATOM 241 CD2 PHE A 26 6.641 10.155 -5.267 1.00 44.12 C ATOM 242 CE1 PHE A 26 9.110 11.071 -6.089 1.00 22.13 C ATOM 243 CE2 PHE A 26 7.789 9.683 -4.659 1.00 3.23 C ATOM 244 CZ PHE A 26 9.025 10.143 -5.069 1.00 62.44 C ATOM 0 H PHE A 26 6.966 11.436 -8.974 1.00 73.41 H new ATOM 0 HA PHE A 26 4.744 9.846 -7.967 1.00 52.13 H new ATOM 0 HB2 PHE A 26 5.592 12.654 -7.183 1.00 55.14 H new ATOM 0 HB3 PHE A 26 4.636 11.525 -6.244 1.00 55.14 H new ATOM 0 HD1 PHE A 26 8.031 12.266 -7.489 1.00 40.42 H new ATOM 0 HD2 PHE A 26 5.677 9.793 -4.941 1.00 44.12 H new ATOM 0 HE1 PHE A 26 10.075 11.430 -6.414 1.00 22.13 H new ATOM 0 HE2 PHE A 26 7.720 8.955 -3.864 1.00 3.23 H new ATOM 0 HZ PHE A 26 9.923 9.778 -4.593 1.00 62.44 H new ATOM 254 N LEU A 27 4.348 12.585 -9.740 1.00 54.14 N ATOM 255 CA LEU A 27 3.375 13.368 -10.495 1.00 35.33 C ATOM 256 C LEU A 27 3.498 13.095 -11.990 1.00 60.24 C ATOM 257 O LEU A 27 4.145 13.836 -12.730 1.00 65.12 O ATOM 258 CB LEU A 27 3.567 14.860 -10.219 1.00 43.04 C ATOM 259 CG LEU A 27 2.513 15.520 -9.330 1.00 24.05 C ATOM 260 CD1 LEU A 27 3.000 16.876 -8.842 1.00 54.02 C ATOM 261 CD2 LEU A 27 1.196 15.661 -10.078 1.00 10.11 C ATOM 0 H LEU A 27 5.316 12.881 -9.866 1.00 54.14 H new ATOM 0 HA LEU A 27 2.377 13.071 -10.172 1.00 35.33 H new ATOM 0 HB2 LEU A 27 4.544 15.000 -9.756 1.00 43.04 H new ATOM 0 HB3 LEU A 27 3.589 15.386 -11.174 1.00 43.04 H new ATOM 0 HG LEU A 27 2.347 14.883 -8.462 1.00 24.05 H new ATOM 0 HD11 LEU A 27 2.237 17.331 -8.211 1.00 54.02 H new ATOM 0 HD12 LEU A 27 3.917 16.748 -8.267 1.00 54.02 H new ATOM 0 HD13 LEU A 27 3.195 17.522 -9.698 1.00 54.02 H new ATOM 0 HD21 LEU A 27 0.458 16.133 -9.429 1.00 10.11 H new ATOM 0 HD22 LEU A 27 1.346 16.276 -10.965 1.00 10.11 H new ATOM 0 HD23 LEU A 27 0.840 14.675 -10.376 1.00 10.11 H new ATOM 273 N PRO A 28 2.861 12.007 -12.448 1.00 70.22 N ATOM 274 CA PRO A 28 2.882 11.612 -13.860 1.00 3.51 C ATOM 275 C PRO A 28 2.087 12.569 -14.741 1.00 52.52 C ATOM 276 O PRO A 28 0.934 12.888 -14.447 1.00 24.41 O ATOM 277 CB PRO A 28 2.231 10.227 -13.851 1.00 40.21 C ATOM 278 CG PRO A 28 1.365 10.224 -12.639 1.00 75.33 C ATOM 279 CD PRO A 28 2.070 11.078 -11.623 1.00 43.20 C ATOM 0 HA PRO A 28 3.892 11.620 -14.271 1.00 3.51 H new ATOM 0 HB2 PRO A 28 1.647 10.058 -14.756 1.00 40.21 H new ATOM 0 HB3 PRO A 28 2.981 9.437 -13.804 1.00 40.21 H new ATOM 0 HG2 PRO A 28 0.376 10.623 -12.865 1.00 75.33 H new ATOM 0 HG3 PRO A 28 1.222 9.210 -12.265 1.00 75.33 H new ATOM 0 HD2 PRO A 28 1.364 11.609 -10.985 1.00 43.20 H new ATOM 0 HD3 PRO A 28 2.705 10.482 -10.968 1.00 43.20 H new ATOM 287 N PHE A 29 2.709 13.025 -15.824 1.00 13.25 N ATOM 288 CA PHE A 29 2.058 13.947 -16.748 1.00 24.32 C ATOM 289 C PHE A 29 1.195 13.190 -17.753 1.00 64.12 C ATOM 290 O PHE A 29 1.709 12.524 -18.653 1.00 4.04 O ATOM 291 CB PHE A 29 3.104 14.785 -17.486 1.00 2.34 C ATOM 292 CG PHE A 29 3.528 16.013 -16.732 1.00 2.31 C ATOM 293 CD1 PHE A 29 2.916 17.233 -16.969 1.00 14.44 C ATOM 294 CD2 PHE A 29 4.539 15.948 -15.786 1.00 71.45 C ATOM 295 CE1 PHE A 29 3.305 18.365 -16.277 1.00 55.11 C ATOM 296 CE2 PHE A 29 4.932 17.076 -15.091 1.00 72.14 C ATOM 297 CZ PHE A 29 4.313 18.286 -15.336 1.00 51.04 C ATOM 0 H PHE A 29 3.662 12.771 -16.083 1.00 13.25 H new ATOM 0 HA PHE A 29 1.414 14.609 -16.169 1.00 24.32 H new ATOM 0 HB2 PHE A 29 3.981 14.168 -17.682 1.00 2.34 H new ATOM 0 HB3 PHE A 29 2.702 15.083 -18.454 1.00 2.34 H new ATOM 0 HD1 PHE A 29 2.126 17.301 -17.703 1.00 14.44 H new ATOM 0 HD2 PHE A 29 5.026 15.004 -15.590 1.00 71.45 H new ATOM 0 HE1 PHE A 29 2.821 19.311 -16.472 1.00 55.11 H new ATOM 0 HE2 PHE A 29 5.722 17.011 -14.357 1.00 72.14 H new ATOM 0 HZ PHE A 29 4.617 19.169 -14.793 1.00 51.04 H new ATOM 307 N HIS A 30 -0.120 13.297 -17.594 1.00 20.33 N ATOM 308 CA HIS A 30 -1.056 12.623 -18.487 1.00 24.20 C ATOM 309 C HIS A 30 -1.283 13.442 -19.754 1.00 14.23 C ATOM 310 O HIS A 30 -1.727 14.589 -19.692 1.00 43.43 O ATOM 311 CB HIS A 30 -2.387 12.380 -17.776 1.00 54.21 C ATOM 312 CG HIS A 30 -3.423 11.738 -18.647 1.00 22.41 C ATOM 313 ND1 HIS A 30 -3.573 10.371 -18.754 1.00 41.14 N ATOM 314 CD2 HIS A 30 -4.364 12.283 -19.453 1.00 21.53 C ATOM 315 CE1 HIS A 30 -4.560 10.103 -19.590 1.00 54.30 C ATOM 316 NE2 HIS A 30 -5.058 11.246 -20.027 1.00 44.15 N ATOM 0 H HIS A 30 -0.562 13.844 -16.855 1.00 20.33 H new ATOM 0 HA HIS A 30 -0.624 11.663 -18.769 1.00 24.20 H new ATOM 0 HB2 HIS A 30 -2.214 11.748 -16.905 1.00 54.21 H new ATOM 0 HB3 HIS A 30 -2.772 13.331 -17.408 1.00 54.21 H new ATOM 0 HD2 HIS A 30 -4.537 13.337 -19.615 1.00 21.53 H new ATOM 0 HE1 HIS A 30 -4.902 9.117 -19.869 1.00 54.30 H new ATOM 0 HE2 HIS A 30 -5.832 11.343 -20.684 1.00 44.15 H new ATOM 324 N CYS A 31 -0.977 12.846 -20.901 1.00 43.31 N ATOM 325 CA CYS A 31 -1.146 13.520 -22.183 1.00 14.34 C ATOM 326 C CYS A 31 -2.571 13.351 -22.702 1.00 14.23 C ATOM 327 O CYS A 31 -3.095 12.239 -22.757 1.00 61.53 O ATOM 328 CB CYS A 31 -0.151 12.972 -23.207 1.00 5.13 C ATOM 329 SG CYS A 31 0.474 14.220 -24.378 1.00 21.21 S ATOM 0 H CYS A 31 -0.610 11.897 -20.969 1.00 43.31 H new ATOM 0 HA CYS A 31 -0.955 14.583 -22.034 1.00 14.34 H new ATOM 0 HB2 CYS A 31 0.694 12.531 -22.677 1.00 5.13 H new ATOM 0 HB3 CYS A 31 -0.629 12.169 -23.769 1.00 5.13 H new ATOM 0 HG CYS A 31 -0.528 14.797 -24.973 1.00 21.21 H new ATOM 334 N SER A 32 -3.193 14.463 -23.081 1.00 0.21 N ATOM 335 CA SER A 32 -4.558 14.439 -23.592 1.00 54.32 C ATOM 336 C SER A 32 -4.567 14.331 -25.114 1.00 42.20 C ATOM 337 O SER A 32 -5.560 14.655 -25.765 1.00 41.55 O ATOM 338 CB SER A 32 -5.311 15.697 -23.155 1.00 14.32 C ATOM 339 OG SER A 32 -6.459 15.365 -22.393 1.00 54.51 O ATOM 0 H SER A 32 -2.773 15.392 -23.044 1.00 0.21 H new ATOM 0 HA SER A 32 -5.058 13.563 -23.180 1.00 54.32 H new ATOM 0 HB2 SER A 32 -4.651 16.333 -22.566 1.00 14.32 H new ATOM 0 HB3 SER A 32 -5.607 16.271 -24.033 1.00 14.32 H new ATOM 0 HG SER A 32 -6.922 16.186 -22.124 1.00 54.51 H new ATOM 345 N PHE A 33 -3.452 13.873 -25.674 1.00 54.04 N ATOM 346 CA PHE A 33 -3.329 13.722 -27.120 1.00 14.43 C ATOM 347 C PHE A 33 -3.087 12.264 -27.496 1.00 20.42 C ATOM 348 O PHE A 33 -3.732 11.727 -28.397 1.00 51.53 O ATOM 349 CB PHE A 33 -2.189 14.594 -27.649 1.00 63.23 C ATOM 350 CG PHE A 33 -2.145 15.963 -27.034 1.00 3.14 C ATOM 351 CD1 PHE A 33 -3.309 16.692 -26.850 1.00 4.21 C ATOM 352 CD2 PHE A 33 -0.940 16.521 -26.638 1.00 63.01 C ATOM 353 CE1 PHE A 33 -3.271 17.953 -26.284 1.00 63.43 C ATOM 354 CE2 PHE A 33 -0.896 17.781 -26.072 1.00 23.05 C ATOM 355 CZ PHE A 33 -2.063 18.497 -25.894 1.00 0.25 C ATOM 0 H PHE A 33 -2.621 13.600 -25.149 1.00 54.04 H new ATOM 0 HA PHE A 33 -4.265 14.045 -27.575 1.00 14.43 H new ATOM 0 HB2 PHE A 33 -1.241 14.090 -27.462 1.00 63.23 H new ATOM 0 HB3 PHE A 33 -2.290 14.693 -28.730 1.00 63.23 H new ATOM 0 HD1 PHE A 33 -4.256 16.271 -27.152 1.00 4.21 H new ATOM 0 HD2 PHE A 33 -0.024 15.965 -26.773 1.00 63.01 H new ATOM 0 HE1 PHE A 33 -4.185 18.512 -26.147 1.00 63.43 H new ATOM 0 HE2 PHE A 33 0.050 18.205 -25.769 1.00 23.05 H new ATOM 0 HZ PHE A 33 -2.031 19.481 -25.450 1.00 0.25 H new ATOM 365 N CYS A 34 -2.152 11.627 -26.799 1.00 21.21 N ATOM 366 CA CYS A 34 -1.822 10.231 -27.059 1.00 22.24 C ATOM 367 C CYS A 34 -2.358 9.330 -25.950 1.00 23.32 C ATOM 368 O CYS A 34 -2.450 8.114 -26.114 1.00 43.01 O ATOM 369 CB CYS A 34 -0.307 10.058 -27.184 1.00 23.12 C ATOM 370 SG CYS A 34 0.619 10.498 -25.678 1.00 13.52 S ATOM 0 H CYS A 34 -1.609 12.056 -26.049 1.00 21.21 H new ATOM 0 HA CYS A 34 -2.293 9.941 -27.998 1.00 22.24 H new ATOM 0 HB2 CYS A 34 -0.091 9.021 -27.441 1.00 23.12 H new ATOM 0 HB3 CYS A 34 0.051 10.672 -28.010 1.00 23.12 H new ATOM 0 HG CYS A 34 1.751 11.046 -26.009 1.00 13.52 H new ATOM 375 N ASN A 35 -2.710 9.936 -24.821 1.00 30.13 N ATOM 376 CA ASN A 35 -3.237 9.189 -23.684 1.00 64.12 C ATOM 377 C ASN A 35 -2.162 8.291 -23.079 1.00 32.23 C ATOM 378 O ASN A 35 -2.313 7.070 -23.034 1.00 42.44 O ATOM 379 CB ASN A 35 -4.439 8.346 -24.114 1.00 41.03 C ATOM 380 CG ASN A 35 -5.450 8.169 -22.998 1.00 51.30 C ATOM 381 OD1 ASN A 35 -6.270 9.051 -22.743 1.00 1.54 O ATOM 382 ND2 ASN A 35 -5.396 7.025 -22.327 1.00 22.15 N ATOM 0 H ASN A 35 -2.640 10.942 -24.669 1.00 30.13 H new ATOM 0 HA ASN A 35 -3.556 9.905 -22.927 1.00 64.12 H new ATOM 0 HB2 ASN A 35 -4.924 8.819 -24.968 1.00 41.03 H new ATOM 0 HB3 ASN A 35 -4.093 7.367 -24.446 1.00 41.03 H new ATOM 0 HD21 ASN A 35 -6.051 6.849 -21.565 1.00 22.15 H new ATOM 0 HD22 ASN A 35 -4.699 6.322 -22.573 1.00 22.15 H new ATOM 389 N GLU A 36 -1.079 8.905 -22.613 1.00 63.42 N ATOM 390 CA GLU A 36 0.021 8.160 -22.011 1.00 34.15 C ATOM 391 C GLU A 36 0.681 8.969 -20.898 1.00 14.41 C ATOM 392 O GLU A 36 0.645 10.200 -20.906 1.00 60.02 O ATOM 393 CB GLU A 36 1.059 7.791 -23.072 1.00 53.04 C ATOM 394 CG GLU A 36 0.611 6.672 -23.998 1.00 44.20 C ATOM 395 CD GLU A 36 1.686 5.623 -24.207 1.00 31.25 C ATOM 396 OE1 GLU A 36 1.462 4.458 -23.816 1.00 44.10 O ATOM 397 OE2 GLU A 36 2.751 5.967 -24.761 1.00 12.11 O ATOM 0 H GLU A 36 -0.940 9.915 -22.641 1.00 63.42 H new ATOM 0 HA GLU A 36 -0.387 7.246 -21.580 1.00 34.15 H new ATOM 0 HB2 GLU A 36 1.287 8.675 -23.668 1.00 53.04 H new ATOM 0 HB3 GLU A 36 1.983 7.493 -22.576 1.00 53.04 H new ATOM 0 HG2 GLU A 36 -0.279 6.198 -23.585 1.00 44.20 H new ATOM 0 HG3 GLU A 36 0.328 7.094 -24.962 1.00 44.20 H new ATOM 404 N ASP A 37 1.281 8.269 -19.942 1.00 45.50 N ATOM 405 CA ASP A 37 1.950 8.922 -18.822 1.00 62.22 C ATOM 406 C ASP A 37 3.453 9.019 -19.068 1.00 74.23 C ATOM 407 O ASP A 37 4.063 8.100 -19.615 1.00 42.35 O ATOM 408 CB ASP A 37 1.682 8.158 -17.525 1.00 34.41 C ATOM 409 CG ASP A 37 0.209 7.856 -17.325 1.00 24.12 C ATOM 410 OD1 ASP A 37 -0.614 8.780 -17.491 1.00 40.32 O ATOM 411 OD2 ASP A 37 -0.119 6.695 -17.003 1.00 14.33 O ATOM 0 H ASP A 37 1.318 7.250 -19.920 1.00 45.50 H new ATOM 0 HA ASP A 37 1.549 9.931 -18.730 1.00 62.22 H new ATOM 0 HB2 ASP A 37 2.244 7.224 -17.534 1.00 34.41 H new ATOM 0 HB3 ASP A 37 2.048 8.742 -16.680 1.00 34.41 H new ATOM 416 N PHE A 38 4.043 10.138 -18.662 1.00 34.14 N ATOM 417 CA PHE A 38 5.473 10.356 -18.840 1.00 4.13 C ATOM 418 C PHE A 38 6.027 11.257 -17.740 1.00 2.22 C ATOM 419 O PHE A 38 5.410 12.257 -17.371 1.00 21.01 O ATOM 420 CB PHE A 38 5.749 10.977 -20.211 1.00 3.24 C ATOM 421 CG PHE A 38 5.173 10.190 -21.352 1.00 60.34 C ATOM 422 CD1 PHE A 38 5.801 9.041 -21.805 1.00 71.35 C ATOM 423 CD2 PHE A 38 4.004 10.599 -21.973 1.00 33.21 C ATOM 424 CE1 PHE A 38 5.273 8.313 -22.856 1.00 0.42 C ATOM 425 CE2 PHE A 38 3.471 9.875 -23.023 1.00 50.52 C ATOM 426 CZ PHE A 38 4.107 8.732 -23.466 1.00 50.10 C ATOM 0 H PHE A 38 3.552 10.908 -18.207 1.00 34.14 H new ATOM 0 HA PHE A 38 5.973 9.389 -18.779 1.00 4.13 H new ATOM 0 HB2 PHE A 38 5.339 11.987 -20.233 1.00 3.24 H new ATOM 0 HB3 PHE A 38 6.826 11.068 -20.350 1.00 3.24 H new ATOM 0 HD1 PHE A 38 6.714 8.710 -21.332 1.00 71.35 H new ATOM 0 HD2 PHE A 38 3.504 11.494 -21.633 1.00 33.21 H new ATOM 0 HE1 PHE A 38 5.772 7.419 -23.199 1.00 0.42 H new ATOM 0 HE2 PHE A 38 2.558 10.203 -23.497 1.00 50.52 H new ATOM 0 HZ PHE A 38 3.693 8.167 -24.288 1.00 50.10 H new ATOM 436 N CYS A 39 7.195 10.896 -17.219 1.00 61.23 N ATOM 437 CA CYS A 39 7.833 11.669 -16.161 1.00 4.10 C ATOM 438 C CYS A 39 7.890 13.149 -16.527 1.00 53.44 C ATOM 439 O CYS A 39 7.795 13.513 -17.699 1.00 40.54 O ATOM 440 CB CYS A 39 9.246 11.144 -15.898 1.00 31.54 C ATOM 441 SG CYS A 39 10.468 11.633 -17.156 1.00 42.25 S ATOM 0 H CYS A 39 7.719 10.072 -17.513 1.00 61.23 H new ATOM 0 HA CYS A 39 7.236 11.559 -15.255 1.00 4.10 H new ATOM 0 HB2 CYS A 39 9.580 11.503 -14.924 1.00 31.54 H new ATOM 0 HB3 CYS A 39 9.213 10.056 -15.843 1.00 31.54 H new ATOM 0 HG CYS A 39 11.155 10.592 -17.521 1.00 42.25 H new ATOM 446 N SER A 40 8.045 13.998 -15.516 1.00 52.12 N ATOM 447 CA SER A 40 8.110 15.439 -15.731 1.00 23.12 C ATOM 448 C SER A 40 9.174 15.786 -16.768 1.00 23.13 C ATOM 449 O SER A 40 9.004 16.709 -17.563 1.00 34.21 O ATOM 450 CB SER A 40 8.411 16.159 -14.415 1.00 33.34 C ATOM 451 OG SER A 40 7.748 15.534 -13.329 1.00 12.20 O ATOM 0 H SER A 40 8.128 13.713 -14.540 1.00 52.12 H new ATOM 0 HA SER A 40 7.141 15.770 -16.105 1.00 23.12 H new ATOM 0 HB2 SER A 40 9.486 16.162 -14.236 1.00 33.34 H new ATOM 0 HB3 SER A 40 8.097 17.200 -14.486 1.00 33.34 H new ATOM 0 HG SER A 40 7.957 16.012 -12.499 1.00 12.20 H new ATOM 457 N ASN A 41 10.273 15.038 -16.752 1.00 1.43 N ATOM 458 CA ASN A 41 11.366 15.266 -17.690 1.00 3.32 C ATOM 459 C ASN A 41 10.897 15.074 -19.129 1.00 23.12 C ATOM 460 O ASN A 41 11.430 15.687 -20.054 1.00 41.41 O ATOM 461 CB ASN A 41 12.530 14.319 -17.390 1.00 35.24 C ATOM 462 CG ASN A 41 13.861 15.042 -17.318 1.00 74.01 C ATOM 463 OD1 ASN A 41 14.331 15.598 -18.310 1.00 45.23 O ATOM 464 ND2 ASN A 41 14.474 15.037 -16.140 1.00 70.13 N ATOM 0 H ASN A 41 10.430 14.269 -16.100 1.00 1.43 H new ATOM 0 HA ASN A 41 11.704 16.295 -17.571 1.00 3.32 H new ATOM 0 HB2 ASN A 41 12.345 13.809 -16.445 1.00 35.24 H new ATOM 0 HB3 ASN A 41 12.578 13.551 -18.162 1.00 35.24 H new ATOM 0 HD21 ASN A 41 15.372 15.507 -16.031 1.00 70.13 H new ATOM 0 HD22 ASN A 41 14.046 14.563 -15.345 1.00 70.13 H new ATOM 471 N HIS A 42 9.896 14.218 -19.310 1.00 4.12 N ATOM 472 CA HIS A 42 9.354 13.945 -20.636 1.00 42.41 C ATOM 473 C HIS A 42 7.892 14.371 -20.723 1.00 75.50 C ATOM 474 O HIS A 42 7.146 13.893 -21.579 1.00 2.41 O ATOM 475 CB HIS A 42 9.486 12.459 -20.968 1.00 70.24 C ATOM 476 CG HIS A 42 10.894 12.030 -21.247 1.00 34.11 C ATOM 477 ND1 HIS A 42 11.582 11.141 -20.448 1.00 13.42 N ATOM 478 CD2 HIS A 42 11.742 12.371 -22.245 1.00 2.33 C ATOM 479 CE1 HIS A 42 12.793 10.956 -20.941 1.00 42.21 C ATOM 480 NE2 HIS A 42 12.916 11.691 -22.032 1.00 32.12 N ATOM 0 H HIS A 42 9.444 13.702 -18.555 1.00 4.12 H new ATOM 0 HA HIS A 42 9.926 14.523 -21.362 1.00 42.41 H new ATOM 0 HB2 HIS A 42 9.095 11.873 -20.136 1.00 70.24 H new ATOM 0 HB3 HIS A 42 8.867 12.233 -21.836 1.00 70.24 H new ATOM 0 HD2 HIS A 42 11.534 13.051 -23.058 1.00 2.33 H new ATOM 0 HE1 HIS A 42 13.554 10.313 -20.523 1.00 42.21 H new ATOM 0 HE2 HIS A 42 13.748 11.745 -22.620 1.00 32.12 H new ATOM 488 N ARG A 43 7.488 15.269 -19.831 1.00 54.43 N ATOM 489 CA ARG A 43 6.114 15.757 -19.806 1.00 72.22 C ATOM 490 C ARG A 43 5.731 16.374 -21.148 1.00 62.33 C ATOM 491 O ARG A 43 4.605 16.210 -21.621 1.00 25.22 O ATOM 492 CB ARG A 43 5.936 16.788 -18.690 1.00 22.41 C ATOM 493 CG ARG A 43 6.787 18.034 -18.871 1.00 10.11 C ATOM 494 CD ARG A 43 6.958 18.787 -17.561 1.00 22.23 C ATOM 495 NE ARG A 43 5.980 19.861 -17.415 1.00 34.14 N ATOM 496 CZ ARG A 43 6.105 20.856 -16.544 1.00 1.04 C ATOM 497 NH1 ARG A 43 7.162 20.914 -15.746 1.00 24.44 N ATOM 498 NH2 ARG A 43 5.172 21.797 -16.470 1.00 61.40 N ATOM 0 H ARG A 43 8.092 15.674 -19.116 1.00 54.43 H new ATOM 0 HA ARG A 43 5.458 14.908 -19.615 1.00 72.22 H new ATOM 0 HB2 ARG A 43 4.887 17.079 -18.640 1.00 22.41 H new ATOM 0 HB3 ARG A 43 6.184 16.324 -17.735 1.00 22.41 H new ATOM 0 HG2 ARG A 43 7.765 17.754 -19.261 1.00 10.11 H new ATOM 0 HG3 ARG A 43 6.324 18.688 -19.610 1.00 10.11 H new ATOM 0 HD2 ARG A 43 6.859 18.091 -16.728 1.00 22.23 H new ATOM 0 HD3 ARG A 43 7.964 19.204 -17.511 1.00 22.23 H new ATOM 0 HE ARG A 43 5.155 19.847 -18.015 1.00 34.14 H new ATOM 0 HH11 ARG A 43 7.882 20.193 -15.800 1.00 24.44 H new ATOM 0 HH12 ARG A 43 7.255 21.679 -15.078 1.00 24.44 H new ATOM 0 HH21 ARG A 43 4.357 21.757 -17.083 1.00 61.40 H new ATOM 0 HH22 ARG A 43 5.270 22.560 -15.801 1.00 61.40 H new ATOM 512 N LEU A 44 6.674 17.084 -21.757 1.00 64.35 N ATOM 513 CA LEU A 44 6.437 17.726 -23.045 1.00 54.15 C ATOM 514 C LEU A 44 5.895 16.725 -24.061 1.00 51.43 C ATOM 515 O LEU A 44 5.956 15.514 -23.850 1.00 2.15 O ATOM 516 CB LEU A 44 7.729 18.354 -23.571 1.00 13.35 C ATOM 517 CG LEU A 44 8.479 19.260 -22.594 1.00 45.41 C ATOM 518 CD1 LEU A 44 9.807 19.703 -23.189 1.00 62.44 C ATOM 519 CD2 LEU A 44 7.630 20.468 -22.226 1.00 34.22 C ATOM 0 H LEU A 44 7.610 17.230 -21.379 1.00 64.35 H new ATOM 0 HA LEU A 44 5.693 18.509 -22.900 1.00 54.15 H new ATOM 0 HB2 LEU A 44 8.400 17.552 -23.880 1.00 13.35 H new ATOM 0 HB3 LEU A 44 7.491 18.933 -24.463 1.00 13.35 H new ATOM 0 HG LEU A 44 8.681 18.692 -21.686 1.00 45.41 H new ATOM 0 HD11 LEU A 44 10.327 20.347 -22.480 1.00 62.44 H new ATOM 0 HD12 LEU A 44 10.421 18.828 -23.401 1.00 62.44 H new ATOM 0 HD13 LEU A 44 9.627 20.252 -24.113 1.00 62.44 H new ATOM 0 HD21 LEU A 44 8.180 21.101 -21.530 1.00 34.22 H new ATOM 0 HD22 LEU A 44 7.396 21.036 -23.126 1.00 34.22 H new ATOM 0 HD23 LEU A 44 6.704 20.133 -21.758 1.00 34.22 H new ATOM 531 N LYS A 45 5.366 17.240 -25.166 1.00 62.45 N ATOM 532 CA LYS A 45 4.817 16.392 -26.218 1.00 55.32 C ATOM 533 C LYS A 45 5.930 15.685 -26.985 1.00 13.33 C ATOM 534 O LYS A 45 6.010 14.457 -26.988 1.00 11.53 O ATOM 535 CB LYS A 45 3.969 17.226 -27.182 1.00 32.40 C ATOM 536 CG LYS A 45 2.490 16.882 -27.144 1.00 72.10 C ATOM 537 CD LYS A 45 1.883 16.873 -28.537 1.00 44.13 C ATOM 538 CE LYS A 45 1.756 18.281 -29.098 1.00 51.15 C ATOM 539 NZ LYS A 45 0.716 19.071 -28.383 1.00 4.43 N ATOM 0 H LYS A 45 5.306 18.240 -25.356 1.00 62.45 H new ATOM 0 HA LYS A 45 4.187 15.636 -25.749 1.00 55.32 H new ATOM 0 HB2 LYS A 45 4.094 18.282 -26.942 1.00 32.40 H new ATOM 0 HB3 LYS A 45 4.341 17.083 -28.197 1.00 32.40 H new ATOM 0 HG2 LYS A 45 2.355 15.905 -26.681 1.00 72.10 H new ATOM 0 HG3 LYS A 45 1.963 17.605 -26.521 1.00 72.10 H new ATOM 0 HD2 LYS A 45 2.502 16.270 -29.201 1.00 44.13 H new ATOM 0 HD3 LYS A 45 0.900 16.403 -28.504 1.00 44.13 H new ATOM 0 HE2 LYS A 45 2.716 18.791 -29.021 1.00 51.15 H new ATOM 0 HE3 LYS A 45 1.507 18.229 -30.158 1.00 51.15 H new ATOM 0 HZ1 LYS A 45 0.046 19.467 -29.073 1.00 4.43 H new ATOM 0 HZ2 LYS A 45 0.206 18.453 -27.720 1.00 4.43 H new ATOM 0 HZ3 LYS A 45 1.169 19.845 -27.857 1.00 4.43 H new ATOM 553 N GLU A 46 6.787 16.469 -27.632 1.00 14.00 N ATOM 554 CA GLU A 46 7.895 15.916 -28.401 1.00 43.21 C ATOM 555 C GLU A 46 8.778 15.032 -27.525 1.00 34.40 C ATOM 556 O GLU A 46 9.402 14.087 -28.008 1.00 33.30 O ATOM 557 CB GLU A 46 8.731 17.042 -29.014 1.00 23.22 C ATOM 558 CG GLU A 46 9.515 17.845 -27.989 1.00 54.13 C ATOM 559 CD GLU A 46 9.929 19.208 -28.509 1.00 72.04 C ATOM 560 OE1 GLU A 46 10.307 20.068 -27.687 1.00 22.32 O ATOM 561 OE2 GLU A 46 9.875 19.414 -29.740 1.00 55.20 O ATOM 0 H GLU A 46 6.735 17.488 -27.639 1.00 14.00 H new ATOM 0 HA GLU A 46 7.479 15.304 -29.201 1.00 43.21 H new ATOM 0 HB2 GLU A 46 9.426 16.615 -29.737 1.00 23.22 H new ATOM 0 HB3 GLU A 46 8.072 17.715 -29.563 1.00 23.22 H new ATOM 0 HG2 GLU A 46 8.910 17.971 -27.091 1.00 54.13 H new ATOM 0 HG3 GLU A 46 10.404 17.286 -27.698 1.00 54.13 H new ATOM 568 N ASP A 47 8.824 15.346 -26.235 1.00 63.41 N ATOM 569 CA ASP A 47 9.629 14.580 -25.290 1.00 63.14 C ATOM 570 C ASP A 47 9.354 13.086 -25.428 1.00 64.34 C ATOM 571 O ASP A 47 10.276 12.288 -25.604 1.00 31.23 O ATOM 572 CB ASP A 47 9.343 15.034 -23.858 1.00 74.32 C ATOM 573 CG ASP A 47 10.419 15.953 -23.316 1.00 0.22 C ATOM 574 OD1 ASP A 47 11.593 15.787 -23.707 1.00 40.11 O ATOM 575 OD2 ASP A 47 10.088 16.838 -22.499 1.00 54.44 O ATOM 0 H ASP A 47 8.314 16.125 -25.820 1.00 63.41 H new ATOM 0 HA ASP A 47 10.680 14.760 -25.517 1.00 63.14 H new ATOM 0 HB2 ASP A 47 8.382 15.547 -23.828 1.00 74.32 H new ATOM 0 HB3 ASP A 47 9.258 14.159 -23.213 1.00 74.32 H new ATOM 580 N HIS A 48 8.081 12.713 -25.347 1.00 52.40 N ATOM 581 CA HIS A 48 7.684 11.314 -25.462 1.00 45.54 C ATOM 582 C HIS A 48 7.281 10.980 -26.895 1.00 42.44 C ATOM 583 O HIS A 48 6.567 10.007 -27.139 1.00 51.55 O ATOM 584 CB HIS A 48 6.527 11.010 -24.511 1.00 3.25 C ATOM 585 CG HIS A 48 5.294 11.813 -24.791 1.00 22.21 C ATOM 586 ND1 HIS A 48 4.930 12.916 -24.049 1.00 13.41 N ATOM 587 CD2 HIS A 48 4.340 11.668 -25.740 1.00 63.32 C ATOM 588 CE1 HIS A 48 3.804 13.414 -24.528 1.00 51.35 C ATOM 589 NE2 HIS A 48 3.425 12.675 -25.556 1.00 5.05 N ATOM 0 H HIS A 48 7.306 13.360 -25.202 1.00 52.40 H new ATOM 0 HA HIS A 48 8.540 10.696 -25.190 1.00 45.54 H new ATOM 0 HB2 HIS A 48 6.283 9.950 -24.577 1.00 3.25 H new ATOM 0 HB3 HIS A 48 6.850 11.200 -23.487 1.00 3.25 H new ATOM 0 HD2 HIS A 48 4.305 10.902 -26.501 1.00 63.32 H new ATOM 0 HE1 HIS A 48 3.282 14.278 -24.145 1.00 51.35 H new ATOM 0 HE2 HIS A 48 2.589 12.828 -26.120 1.00 5.05 H new ATOM 597 N HIS A 49 7.743 11.794 -27.840 1.00 20.20 N ATOM 598 CA HIS A 49 7.430 11.584 -29.249 1.00 41.51 C ATOM 599 C HIS A 49 5.929 11.402 -29.451 1.00 52.31 C ATOM 600 O HIS A 49 5.484 10.399 -30.009 1.00 61.31 O ATOM 601 CB HIS A 49 8.180 10.364 -29.784 1.00 42.21 C ATOM 602 CG HIS A 49 9.669 10.529 -29.784 1.00 31.21 C ATOM 603 ND1 HIS A 49 10.340 11.307 -30.703 1.00 1.40 N ATOM 604 CD2 HIS A 49 10.617 10.011 -28.968 1.00 72.22 C ATOM 605 CE1 HIS A 49 11.637 11.260 -30.454 1.00 34.23 C ATOM 606 NE2 HIS A 49 11.831 10.480 -29.406 1.00 30.14 N ATOM 0 H HIS A 49 8.335 12.604 -27.655 1.00 20.20 H new ATOM 0 HA HIS A 49 7.749 12.468 -29.802 1.00 41.51 H new ATOM 0 HB2 HIS A 49 7.919 9.494 -29.181 1.00 42.21 H new ATOM 0 HB3 HIS A 49 7.845 10.159 -30.801 1.00 42.21 H new ATOM 0 HD1 HIS A 49 9.903 11.836 -31.458 1.00 1.40 H new ATOM 0 HD2 HIS A 49 10.450 9.352 -28.129 1.00 72.22 H new ATOM 0 HE1 HIS A 49 12.407 11.772 -31.012 1.00 34.23 H new ATOM 614 N CYS A 50 5.152 12.379 -28.993 1.00 64.51 N ATOM 615 CA CYS A 50 3.701 12.326 -29.122 1.00 2.22 C ATOM 616 C CYS A 50 3.293 12.048 -30.566 1.00 12.14 C ATOM 617 O CYS A 50 3.699 12.759 -31.484 1.00 43.54 O ATOM 618 CB CYS A 50 3.079 13.641 -28.648 1.00 55.14 C ATOM 619 SG CYS A 50 1.308 13.519 -28.235 1.00 44.43 S ATOM 0 H CYS A 50 5.504 13.217 -28.529 1.00 64.51 H new ATOM 0 HA CYS A 50 3.334 11.512 -28.497 1.00 2.22 H new ATOM 0 HB2 CYS A 50 3.622 13.992 -27.771 1.00 55.14 H new ATOM 0 HB3 CYS A 50 3.209 14.393 -29.426 1.00 55.14 H new ATOM 0 HG CYS A 50 0.610 14.162 -29.123 1.00 44.43 H new