USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 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 30 HIS : no HD1:sc= -0.379 X(o=-0.42,f=-0.086) USER MOD Set 1.2: A 35 ASN : amide:sc= -0.0376 X(o=-0.42,f=-0.5) USER MOD Set 2.1: A 31 CYS SG : rot -58:sc= 0.295 USER MOD Set 2.2: A 34 CYS SG : rot -139:sc= -0.459 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -2.5 K(o=-3.5,f=-6.6) USER MOD Set 2.4: A 50 CYS SG : rot -110:sc= -0.839 USER MOD Set 3.1: A 18 CYS SG : rot 175:sc= 0.254 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.23 USER MOD Set 3.3: A 23 GLN : amide:sc= 0 X(o=-0.86,f=-0.61) USER MOD Set 3.4: A 39 CYS SG : rot -131:sc= -0.223 USER MOD Set 3.5: A 42 HIS : no HD1:sc= -0.659 X(o=-0.86,f=-0.61) USER MOD Single : A 16 LYS NZ :NH3+ -150:sc= 0.915 (180deg=0.312) USER MOD Single : A 17 HIS : no HD1:sc= -3.42! C(o=-3.4!,f=-5.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 168:sc= 1.69 (180deg=1.48) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 3.160 5.600 -7.786 1.00 42.40 N ATOM 66 CA GLY A 15 3.748 6.451 -8.805 1.00 30.25 C ATOM 67 C GLY A 15 3.835 5.765 -10.153 1.00 62.53 C ATOM 68 O GLY A 15 3.959 4.542 -10.230 1.00 22.02 O ATOM 0 HA2 GLY A 15 3.155 7.360 -8.901 1.00 30.25 H new ATOM 0 HA3 GLY A 15 4.747 6.754 -8.490 1.00 30.25 H new ATOM 72 N LYS A 16 3.769 6.552 -11.221 1.00 51.04 N ATOM 73 CA LYS A 16 3.841 6.014 -12.575 1.00 14.22 C ATOM 74 C LYS A 16 5.211 6.274 -13.191 1.00 63.05 C ATOM 75 O LYS A 16 5.757 7.372 -13.076 1.00 23.32 O ATOM 76 CB LYS A 16 2.750 6.634 -13.451 1.00 13.44 C ATOM 77 CG LYS A 16 1.760 5.621 -13.999 1.00 23.31 C ATOM 78 CD LYS A 16 0.354 5.879 -13.483 1.00 64.44 C ATOM 79 CE LYS A 16 -0.597 4.759 -13.876 1.00 54.23 C ATOM 80 NZ LYS A 16 -0.712 4.621 -15.355 1.00 5.53 N ATOM 0 H LYS A 16 3.666 7.566 -11.176 1.00 51.04 H new ATOM 0 HA LYS A 16 3.685 4.937 -12.520 1.00 14.22 H new ATOM 0 HB2 LYS A 16 2.209 7.380 -12.869 1.00 13.44 H new ATOM 0 HB3 LYS A 16 3.219 7.158 -14.284 1.00 13.44 H new ATOM 0 HG2 LYS A 16 1.762 5.662 -15.088 1.00 23.31 H new ATOM 0 HG3 LYS A 16 2.073 4.616 -13.717 1.00 23.31 H new ATOM 0 HD2 LYS A 16 0.375 5.976 -12.398 1.00 64.44 H new ATOM 0 HD3 LYS A 16 -0.013 6.826 -13.880 1.00 64.44 H new ATOM 0 HE2 LYS A 16 -0.247 3.819 -13.450 1.00 54.23 H new ATOM 0 HE3 LYS A 16 -1.582 4.954 -13.452 1.00 54.23 H new ATOM 0 HZ1 LYS A 16 -1.658 4.264 -15.598 1.00 5.53 H new ATOM 0 HZ2 LYS A 16 -0.566 5.548 -15.803 1.00 5.53 H new ATOM 0 HZ3 LYS A 16 0.008 3.954 -15.698 1.00 5.53 H new ATOM 94 N HIS A 17 5.762 5.258 -13.848 1.00 61.21 N ATOM 95 CA HIS A 17 7.069 5.378 -14.485 1.00 73.42 C ATOM 96 C HIS A 17 6.932 5.910 -15.909 1.00 23.43 C ATOM 97 O HIS A 17 6.029 5.514 -16.647 1.00 25.23 O ATOM 98 CB HIS A 17 7.778 4.023 -14.500 1.00 43.42 C ATOM 99 CG HIS A 17 7.705 3.294 -13.194 1.00 52.21 C ATOM 100 ND1 HIS A 17 6.567 2.652 -12.754 1.00 30.32 N ATOM 101 CD2 HIS A 17 8.638 3.106 -12.231 1.00 54.33 C ATOM 102 CE1 HIS A 17 6.802 2.102 -11.576 1.00 24.30 C ATOM 103 NE2 HIS A 17 8.052 2.362 -11.237 1.00 11.54 N ATOM 0 H HIS A 17 5.324 4.343 -13.953 1.00 61.21 H new ATOM 0 HA HIS A 17 7.665 6.085 -13.908 1.00 73.42 H new ATOM 0 HB2 HIS A 17 7.338 3.401 -15.279 1.00 43.42 H new ATOM 0 HB3 HIS A 17 8.825 4.173 -14.765 1.00 43.42 H new ATOM 0 HD2 HIS A 17 9.654 3.473 -12.243 1.00 54.33 H new ATOM 0 HE1 HIS A 17 6.093 1.536 -10.990 1.00 24.30 H new ATOM 0 HE2 HIS A 17 8.508 2.059 -10.376 1.00 11.54 H new ATOM 111 N CYS A 18 7.834 6.809 -16.288 1.00 12.21 N ATOM 112 CA CYS A 18 7.814 7.397 -17.622 1.00 21.21 C ATOM 113 C CYS A 18 7.756 6.312 -18.693 1.00 61.14 C ATOM 114 O CYS A 18 8.279 5.213 -18.508 1.00 14.31 O ATOM 115 CB CYS A 18 9.050 8.273 -17.834 1.00 42.12 C ATOM 116 SG CYS A 18 8.926 9.402 -19.259 1.00 33.14 S ATOM 0 H CYS A 18 8.588 7.146 -15.690 1.00 12.21 H new ATOM 0 HA CYS A 18 6.920 8.015 -17.707 1.00 21.21 H new ATOM 0 HB2 CYS A 18 9.225 8.861 -16.933 1.00 42.12 H new ATOM 0 HB3 CYS A 18 9.919 7.630 -17.968 1.00 42.12 H new ATOM 0 HG CYS A 18 9.974 10.170 -19.297 1.00 33.14 H new ATOM 121 N ALA A 19 7.117 6.629 -19.815 1.00 1.13 N ATOM 122 CA ALA A 19 6.993 5.683 -20.917 1.00 15.33 C ATOM 123 C ALA A 19 8.024 5.968 -22.004 1.00 33.45 C ATOM 124 O ALA A 19 7.906 5.479 -23.127 1.00 63.15 O ATOM 125 CB ALA A 19 5.586 5.730 -21.496 1.00 22.33 C ATOM 0 H ALA A 19 6.677 7.534 -19.984 1.00 1.13 H new ATOM 0 HA ALA A 19 7.181 4.682 -20.528 1.00 15.33 H new ATOM 0 HB1 ALA A 19 5.507 5.019 -22.318 1.00 22.33 H new ATOM 0 HB2 ALA A 19 4.865 5.470 -20.721 1.00 22.33 H new ATOM 0 HB3 ALA A 19 5.377 6.735 -21.864 1.00 22.33 H new ATOM 131 N TYR A 20 9.033 6.761 -21.662 1.00 31.13 N ATOM 132 CA TYR A 20 10.083 7.113 -22.610 1.00 23.12 C ATOM 133 C TYR A 20 11.464 6.903 -21.996 1.00 20.51 C ATOM 134 O TYR A 20 12.386 6.426 -22.659 1.00 75.21 O ATOM 135 CB TYR A 20 9.928 8.567 -23.058 1.00 4.10 C ATOM 136 CG TYR A 20 10.793 8.931 -24.244 1.00 72.51 C ATOM 137 CD1 TYR A 20 11.979 9.633 -24.074 1.00 44.32 C ATOM 138 CD2 TYR A 20 10.423 8.572 -25.534 1.00 52.24 C ATOM 139 CE1 TYR A 20 12.772 9.968 -25.155 1.00 2.21 C ATOM 140 CE2 TYR A 20 11.210 8.902 -26.621 1.00 30.43 C ATOM 141 CZ TYR A 20 12.384 9.600 -26.426 1.00 35.31 C ATOM 142 OH TYR A 20 13.170 9.931 -27.506 1.00 32.14 O ATOM 0 H TYR A 20 9.146 7.172 -20.735 1.00 31.13 H new ATOM 0 HA TYR A 20 9.988 6.460 -23.478 1.00 23.12 H new ATOM 0 HB2 TYR A 20 8.884 8.751 -23.310 1.00 4.10 H new ATOM 0 HB3 TYR A 20 10.175 9.224 -22.224 1.00 4.10 H new ATOM 0 HD1 TYR A 20 12.287 9.922 -23.080 1.00 44.32 H new ATOM 0 HD2 TYR A 20 9.505 8.026 -25.690 1.00 52.24 H new ATOM 0 HE1 TYR A 20 13.691 10.515 -25.005 1.00 2.21 H new ATOM 0 HE2 TYR A 20 10.908 8.615 -27.617 1.00 30.43 H new ATOM 0 HH TYR A 20 12.754 9.597 -28.328 1.00 32.14 H new ATOM 152 N CYS A 21 11.599 7.261 -20.724 1.00 4.14 N ATOM 153 CA CYS A 21 12.866 7.113 -20.017 1.00 61.34 C ATOM 154 C CYS A 21 12.732 6.125 -18.862 1.00 22.20 C ATOM 155 O CYS A 21 13.730 5.666 -18.306 1.00 32.53 O ATOM 156 CB CYS A 21 13.343 8.468 -19.491 1.00 73.04 C ATOM 157 SG CYS A 21 12.519 9.001 -17.956 1.00 43.13 S ATOM 0 H CYS A 21 10.846 7.656 -20.161 1.00 4.14 H new ATOM 0 HA CYS A 21 13.602 6.725 -20.721 1.00 61.34 H new ATOM 0 HB2 CYS A 21 14.418 8.420 -19.316 1.00 73.04 H new ATOM 0 HB3 CYS A 21 13.179 9.223 -20.260 1.00 73.04 H new ATOM 0 HG CYS A 21 12.990 10.156 -17.589 1.00 43.13 H new ATOM 162 N ARG A 22 11.493 5.803 -18.507 1.00 33.40 N ATOM 163 CA ARG A 22 11.228 4.870 -17.418 1.00 12.42 C ATOM 164 C ARG A 22 11.764 5.412 -16.096 1.00 11.31 C ATOM 165 O ARG A 22 12.699 4.856 -15.520 1.00 53.13 O ATOM 166 CB ARG A 22 11.860 3.510 -17.717 1.00 71.14 C ATOM 167 CG ARG A 22 11.427 2.917 -19.048 1.00 43.35 C ATOM 168 CD ARG A 22 10.173 2.070 -18.900 1.00 1.22 C ATOM 169 NE ARG A 22 10.442 0.811 -18.210 1.00 54.14 N ATOM 170 CZ ARG A 22 9.489 -0.015 -17.791 1.00 4.53 C ATOM 171 NH1 ARG A 22 8.213 0.284 -17.990 1.00 1.44 N ATOM 172 NH2 ARG A 22 9.813 -1.142 -17.171 1.00 21.31 N ATOM 0 H ARG A 22 10.656 6.174 -18.957 1.00 33.40 H new ATOM 0 HA ARG A 22 10.148 4.749 -17.331 1.00 12.42 H new ATOM 0 HB2 ARG A 22 12.945 3.614 -17.711 1.00 71.14 H new ATOM 0 HB3 ARG A 22 11.602 2.815 -16.918 1.00 71.14 H new ATOM 0 HG2 ARG A 22 11.243 3.720 -19.762 1.00 43.35 H new ATOM 0 HG3 ARG A 22 12.233 2.307 -19.455 1.00 43.35 H new ATOM 0 HD2 ARG A 22 9.419 2.632 -18.349 1.00 1.22 H new ATOM 0 HD3 ARG A 22 9.758 1.862 -19.886 1.00 1.22 H new ATOM 0 HE ARG A 22 11.414 0.552 -18.041 1.00 54.14 H new ATOM 0 HH11 ARG A 22 7.960 1.150 -18.466 1.00 1.44 H new ATOM 0 HH12 ARG A 22 7.484 -0.352 -17.667 1.00 1.44 H new ATOM 0 HH21 ARG A 22 10.794 -1.375 -17.016 1.00 21.31 H new ATOM 0 HH22 ARG A 22 9.081 -1.776 -16.850 1.00 21.31 H new ATOM 186 N GLN A 23 11.166 6.500 -15.622 1.00 54.51 N ATOM 187 CA GLN A 23 11.584 7.118 -14.369 1.00 62.42 C ATOM 188 C GLN A 23 10.445 7.119 -13.356 1.00 15.43 C ATOM 189 O GLN A 23 9.397 7.725 -13.585 1.00 12.31 O ATOM 190 CB GLN A 23 12.065 8.549 -14.617 1.00 33.44 C ATOM 191 CG GLN A 23 12.302 9.340 -13.340 1.00 61.15 C ATOM 192 CD GLN A 23 13.251 10.505 -13.544 1.00 31.40 C ATOM 193 OE1 GLN A 23 13.109 11.278 -14.492 1.00 34.05 O ATOM 194 NE2 GLN A 23 14.227 10.636 -12.653 1.00 13.20 N ATOM 0 H GLN A 23 10.390 6.972 -16.087 1.00 54.51 H new ATOM 0 HA GLN A 23 12.407 6.532 -13.961 1.00 62.42 H new ATOM 0 HB2 GLN A 23 12.990 8.518 -15.193 1.00 33.44 H new ATOM 0 HB3 GLN A 23 11.328 9.071 -15.227 1.00 33.44 H new ATOM 0 HG2 GLN A 23 11.349 9.714 -12.966 1.00 61.15 H new ATOM 0 HG3 GLN A 23 12.706 8.676 -12.576 1.00 61.15 H new ATOM 0 HE21 GLN A 23 14.307 9.972 -11.883 1.00 13.20 H new ATOM 0 HE22 GLN A 23 14.897 11.401 -12.739 1.00 13.20 H new ATOM 203 N LEU A 24 10.655 6.438 -12.235 1.00 60.21 N ATOM 204 CA LEU A 24 9.645 6.360 -11.186 1.00 12.24 C ATOM 205 C LEU A 24 9.386 7.734 -10.577 1.00 13.55 C ATOM 206 O LEU A 24 10.222 8.270 -9.849 1.00 22.20 O ATOM 207 CB LEU A 24 10.087 5.382 -10.096 1.00 2.01 C ATOM 208 CG LEU A 24 9.187 5.299 -8.863 1.00 10.03 C ATOM 209 CD1 LEU A 24 7.779 4.881 -9.257 1.00 11.11 C ATOM 210 CD2 LEU A 24 9.767 4.330 -7.843 1.00 62.31 C ATOM 0 H LEU A 24 11.516 5.932 -12.029 1.00 60.21 H new ATOM 0 HA LEU A 24 8.719 6.000 -11.634 1.00 12.24 H new ATOM 0 HB2 LEU A 24 10.159 4.387 -10.536 1.00 2.01 H new ATOM 0 HB3 LEU A 24 11.090 5.660 -9.771 1.00 2.01 H new ATOM 0 HG LEU A 24 9.136 6.288 -8.407 1.00 10.03 H new ATOM 0 HD11 LEU A 24 7.153 4.827 -8.366 1.00 11.11 H new ATOM 0 HD12 LEU A 24 7.363 5.612 -9.950 1.00 11.11 H new ATOM 0 HD13 LEU A 24 7.811 3.903 -9.738 1.00 11.11 H new ATOM 0 HD21 LEU A 24 9.113 4.284 -6.972 1.00 62.31 H new ATOM 0 HD22 LEU A 24 9.849 3.339 -8.288 1.00 62.31 H new ATOM 0 HD23 LEU A 24 10.755 4.673 -7.537 1.00 62.31 H new ATOM 222 N ASP A 25 8.221 8.299 -10.877 1.00 63.11 N ATOM 223 CA ASP A 25 7.850 9.610 -10.357 1.00 20.43 C ATOM 224 C ASP A 25 6.599 9.515 -9.488 1.00 42.15 C ATOM 225 O ASP A 25 5.806 8.583 -9.623 1.00 63.11 O ATOM 226 CB ASP A 25 7.615 10.591 -11.506 1.00 60.43 C ATOM 227 CG ASP A 25 6.438 10.193 -12.375 1.00 61.13 C ATOM 228 OD1 ASP A 25 6.668 9.769 -13.527 1.00 30.31 O ATOM 229 OD2 ASP A 25 5.287 10.307 -11.904 1.00 71.21 O ATOM 0 H ASP A 25 7.517 7.869 -11.478 1.00 63.11 H new ATOM 0 HA ASP A 25 8.672 9.975 -9.741 1.00 20.43 H new ATOM 0 HB2 ASP A 25 7.442 11.588 -11.100 1.00 60.43 H new ATOM 0 HB3 ASP A 25 8.514 10.649 -12.120 1.00 60.43 H new ATOM 234 N PHE A 26 6.429 10.486 -8.597 1.00 25.43 N ATOM 235 CA PHE A 26 5.276 10.511 -7.705 1.00 22.04 C ATOM 236 C PHE A 26 4.088 11.198 -8.371 1.00 71.22 C ATOM 237 O PHE A 26 2.945 10.761 -8.231 1.00 13.13 O ATOM 238 CB PHE A 26 5.629 11.229 -6.401 1.00 2.44 C ATOM 239 CG PHE A 26 6.928 10.775 -5.798 1.00 73.31 C ATOM 240 CD1 PHE A 26 8.130 11.324 -6.215 1.00 32.32 C ATOM 241 CD2 PHE A 26 6.946 9.799 -4.815 1.00 24.31 C ATOM 242 CE1 PHE A 26 9.326 10.906 -5.663 1.00 0.34 C ATOM 243 CE2 PHE A 26 8.140 9.378 -4.259 1.00 34.44 C ATOM 244 CZ PHE A 26 9.331 9.933 -4.682 1.00 51.15 C ATOM 0 H PHE A 26 7.075 11.266 -8.474 1.00 25.43 H new ATOM 0 HA PHE A 26 4.999 9.481 -7.481 1.00 22.04 H new ATOM 0 HB2 PHE A 26 5.680 12.301 -6.589 1.00 2.44 H new ATOM 0 HB3 PHE A 26 4.828 11.070 -5.680 1.00 2.44 H new ATOM 0 HD1 PHE A 26 8.132 12.087 -6.980 1.00 32.32 H new ATOM 0 HD2 PHE A 26 6.017 9.362 -4.479 1.00 24.31 H new ATOM 0 HE1 PHE A 26 10.256 11.340 -5.998 1.00 0.34 H new ATOM 0 HE2 PHE A 26 8.141 8.615 -3.494 1.00 34.44 H new ATOM 0 HZ PHE A 26 10.264 9.607 -4.247 1.00 51.15 H new ATOM 254 N LEU A 27 4.366 12.275 -9.097 1.00 12.33 N ATOM 255 CA LEU A 27 3.321 13.024 -9.786 1.00 14.44 C ATOM 256 C LEU A 27 3.427 12.844 -11.297 1.00 3.15 C ATOM 257 O LEU A 27 4.005 13.668 -12.005 1.00 51.55 O ATOM 258 CB LEU A 27 3.411 14.509 -9.430 1.00 42.40 C ATOM 259 CG LEU A 27 2.329 15.042 -8.490 1.00 73.25 C ATOM 260 CD1 LEU A 27 2.786 16.331 -7.825 1.00 61.41 C ATOM 261 CD2 LEU A 27 1.027 15.263 -9.247 1.00 62.04 C ATOM 0 H LEU A 27 5.306 12.649 -9.224 1.00 12.33 H new ATOM 0 HA LEU A 27 2.356 12.636 -9.460 1.00 14.44 H new ATOM 0 HB2 LEU A 27 4.383 14.694 -8.974 1.00 42.40 H new ATOM 0 HB3 LEU A 27 3.377 15.086 -10.354 1.00 42.40 H new ATOM 0 HG LEU A 27 2.153 14.299 -7.712 1.00 73.25 H new ATOM 0 HD11 LEU A 27 2.003 16.695 -7.160 1.00 61.41 H new ATOM 0 HD12 LEU A 27 3.692 16.142 -7.249 1.00 61.41 H new ATOM 0 HD13 LEU A 27 2.991 17.081 -8.588 1.00 61.41 H new ATOM 0 HD21 LEU A 27 0.268 15.642 -8.563 1.00 62.04 H new ATOM 0 HD22 LEU A 27 1.189 15.986 -10.046 1.00 62.04 H new ATOM 0 HD23 LEU A 27 0.690 14.319 -9.675 1.00 62.04 H new ATOM 273 N PRO A 28 2.856 11.741 -11.803 1.00 13.50 N ATOM 274 CA PRO A 28 2.871 11.429 -13.235 1.00 73.40 C ATOM 275 C PRO A 28 1.991 12.375 -14.045 1.00 0.25 C ATOM 276 O PRO A 28 0.827 12.595 -13.710 1.00 54.02 O ATOM 277 CB PRO A 28 2.316 10.003 -13.292 1.00 64.14 C ATOM 278 CG PRO A 28 1.481 9.872 -12.066 1.00 71.30 C ATOM 279 CD PRO A 28 2.150 10.716 -11.017 1.00 22.43 C ATOM 0 HA PRO A 28 3.868 11.532 -13.664 1.00 73.40 H new ATOM 0 HB2 PRO A 28 1.724 9.845 -14.193 1.00 64.14 H new ATOM 0 HB3 PRO A 28 3.119 9.266 -13.305 1.00 64.14 H new ATOM 0 HG2 PRO A 28 0.462 10.213 -12.250 1.00 71.30 H new ATOM 0 HG3 PRO A 28 1.417 8.832 -11.747 1.00 71.30 H new ATOM 0 HD2 PRO A 28 1.424 11.161 -10.336 1.00 22.43 H new ATOM 0 HD3 PRO A 28 2.840 10.130 -10.409 1.00 22.43 H new ATOM 287 N PHE A 29 2.555 12.933 -15.111 1.00 33.21 N ATOM 288 CA PHE A 29 1.821 13.857 -15.968 1.00 62.32 C ATOM 289 C PHE A 29 0.993 13.099 -17.002 1.00 21.33 C ATOM 290 O PHE A 29 1.533 12.539 -17.957 1.00 54.40 O ATOM 291 CB PHE A 29 2.789 14.810 -16.673 1.00 30.51 C ATOM 292 CG PHE A 29 3.167 16.003 -15.843 1.00 34.35 C ATOM 293 CD1 PHE A 29 2.492 17.204 -15.985 1.00 51.44 C ATOM 294 CD2 PHE A 29 4.197 15.923 -14.919 1.00 72.24 C ATOM 295 CE1 PHE A 29 2.837 18.304 -15.223 1.00 14.35 C ATOM 296 CE2 PHE A 29 4.546 17.019 -14.154 1.00 13.15 C ATOM 297 CZ PHE A 29 3.866 18.212 -14.306 1.00 74.41 C ATOM 0 H PHE A 29 3.517 12.762 -15.402 1.00 33.21 H new ATOM 0 HA PHE A 29 1.144 14.436 -15.340 1.00 62.32 H new ATOM 0 HB2 PHE A 29 3.693 14.263 -16.942 1.00 30.51 H new ATOM 0 HB3 PHE A 29 2.336 15.153 -17.603 1.00 30.51 H new ATOM 0 HD1 PHE A 29 1.686 17.282 -16.700 1.00 51.44 H new ATOM 0 HD2 PHE A 29 4.733 14.993 -14.796 1.00 72.24 H new ATOM 0 HE1 PHE A 29 2.303 19.235 -15.344 1.00 14.35 H new ATOM 0 HE2 PHE A 29 5.350 16.943 -13.437 1.00 13.15 H new ATOM 0 HZ PHE A 29 4.138 19.070 -13.710 1.00 74.41 H new ATOM 307 N HIS A 30 -0.321 13.084 -16.803 1.00 12.11 N ATOM 308 CA HIS A 30 -1.225 12.395 -17.717 1.00 70.10 C ATOM 309 C HIS A 30 -1.538 13.265 -18.930 1.00 55.42 C ATOM 310 O HIS A 30 -2.047 14.379 -18.794 1.00 24.20 O ATOM 311 CB HIS A 30 -2.520 12.016 -16.998 1.00 52.22 C ATOM 312 CG HIS A 30 -3.566 11.447 -17.907 1.00 44.45 C ATOM 313 ND1 HIS A 30 -3.798 10.094 -18.033 1.00 14.11 N ATOM 314 CD2 HIS A 30 -4.444 12.057 -18.737 1.00 40.33 C ATOM 315 CE1 HIS A 30 -4.773 9.896 -18.902 1.00 15.01 C ATOM 316 NE2 HIS A 30 -5.183 11.071 -19.344 1.00 0.52 N ATOM 0 H HIS A 30 -0.784 13.541 -16.017 1.00 12.11 H new ATOM 0 HA HIS A 30 -0.731 11.487 -18.062 1.00 70.10 H new ATOM 0 HB2 HIS A 30 -2.293 11.289 -16.218 1.00 52.22 H new ATOM 0 HB3 HIS A 30 -2.923 12.899 -16.503 1.00 52.22 H new ATOM 0 HD2 HIS A 30 -4.545 13.121 -18.893 1.00 40.33 H new ATOM 0 HE1 HIS A 30 -5.168 8.936 -19.200 1.00 15.01 H new ATOM 0 HE2 HIS A 30 -5.927 11.222 -20.025 1.00 0.52 H new ATOM 324 N CYS A 31 -1.232 12.751 -20.116 1.00 45.34 N ATOM 325 CA CYS A 31 -1.479 13.481 -21.354 1.00 1.10 C ATOM 326 C CYS A 31 -2.906 13.252 -21.845 1.00 5.12 C ATOM 327 O CYS A 31 -3.368 12.115 -21.932 1.00 21.41 O ATOM 328 CB CYS A 31 -0.482 13.052 -22.432 1.00 22.50 C ATOM 329 SG CYS A 31 0.073 14.408 -23.515 1.00 33.52 S ATOM 0 H CYS A 31 -0.812 11.831 -20.246 1.00 45.34 H new ATOM 0 HA CYS A 31 -1.349 14.544 -21.151 1.00 1.10 H new ATOM 0 HB2 CYS A 31 0.389 12.607 -21.950 1.00 22.50 H new ATOM 0 HB3 CYS A 31 -0.939 12.275 -23.045 1.00 22.50 H new ATOM 0 HG CYS A 31 -0.956 14.945 -24.100 1.00 33.52 H new ATOM 334 N SER A 32 -3.597 14.341 -22.164 1.00 55.03 N ATOM 335 CA SER A 32 -4.972 14.260 -22.643 1.00 35.20 C ATOM 336 C SER A 32 -5.015 14.218 -24.167 1.00 74.05 C ATOM 337 O SER A 32 -6.046 14.500 -24.779 1.00 41.51 O ATOM 338 CB SER A 32 -5.784 15.451 -22.131 1.00 52.32 C ATOM 339 OG SER A 32 -7.101 15.060 -21.782 1.00 63.54 O ATOM 0 H SER A 32 -3.228 15.290 -22.100 1.00 55.03 H new ATOM 0 HA SER A 32 -5.410 13.339 -22.259 1.00 35.20 H new ATOM 0 HB2 SER A 32 -5.289 15.886 -21.263 1.00 52.32 H new ATOM 0 HB3 SER A 32 -5.822 16.225 -22.897 1.00 52.32 H new ATOM 0 HG SER A 32 -7.598 15.839 -21.456 1.00 63.54 H new ATOM 345 N PHE A 33 -3.888 13.863 -24.775 1.00 50.32 N ATOM 346 CA PHE A 33 -3.795 13.785 -26.228 1.00 61.04 C ATOM 347 C PHE A 33 -3.463 12.365 -26.676 1.00 62.43 C ATOM 348 O PHE A 33 -4.095 11.824 -27.584 1.00 63.14 O ATOM 349 CB PHE A 33 -2.732 14.757 -26.746 1.00 31.43 C ATOM 350 CG PHE A 33 -2.755 16.092 -26.058 1.00 21.41 C ATOM 351 CD1 PHE A 33 -3.956 16.734 -25.802 1.00 61.43 C ATOM 352 CD2 PHE A 33 -1.575 16.704 -25.667 1.00 14.44 C ATOM 353 CE1 PHE A 33 -3.979 17.962 -25.170 1.00 54.53 C ATOM 354 CE2 PHE A 33 -1.593 17.933 -25.034 1.00 2.22 C ATOM 355 CZ PHE A 33 -2.797 18.562 -24.784 1.00 44.45 C ATOM 0 H PHE A 33 -3.026 13.625 -24.284 1.00 50.32 H new ATOM 0 HA PHE A 33 -4.764 14.062 -26.644 1.00 61.04 H new ATOM 0 HB2 PHE A 33 -1.747 14.308 -26.618 1.00 31.43 H new ATOM 0 HB3 PHE A 33 -2.878 14.906 -27.816 1.00 31.43 H new ATOM 0 HD1 PHE A 33 -4.884 16.269 -26.100 1.00 61.43 H new ATOM 0 HD2 PHE A 33 -0.631 16.216 -25.859 1.00 14.44 H new ATOM 0 HE1 PHE A 33 -4.922 18.453 -24.978 1.00 54.53 H new ATOM 0 HE2 PHE A 33 -0.667 18.401 -24.735 1.00 2.22 H new ATOM 0 HZ PHE A 33 -2.814 19.521 -24.288 1.00 44.45 H new ATOM 365 N CYS A 34 -2.466 11.766 -26.033 1.00 72.40 N ATOM 366 CA CYS A 34 -2.048 10.409 -26.364 1.00 63.00 C ATOM 367 C CYS A 34 -2.501 9.423 -25.291 1.00 63.11 C ATOM 368 O CYS A 34 -2.524 8.214 -25.515 1.00 63.52 O ATOM 369 CB CYS A 34 -0.527 10.346 -26.521 1.00 31.11 C ATOM 370 SG CYS A 34 0.395 10.773 -25.009 1.00 13.41 S ATOM 0 H CYS A 34 -1.932 12.199 -25.279 1.00 72.40 H new ATOM 0 HA CYS A 34 -2.516 10.131 -27.308 1.00 63.00 H new ATOM 0 HB2 CYS A 34 -0.246 9.340 -26.833 1.00 31.11 H new ATOM 0 HB3 CYS A 34 -0.227 11.023 -27.320 1.00 31.11 H new ATOM 0 HG CYS A 34 1.424 11.504 -25.320 1.00 13.41 H new ATOM 375 N ASN A 35 -2.860 9.950 -24.125 1.00 74.21 N ATOM 376 CA ASN A 35 -3.313 9.116 -23.017 1.00 4.51 C ATOM 377 C ASN A 35 -2.172 8.255 -22.483 1.00 50.12 C ATOM 378 O ASN A 35 -2.250 7.027 -22.498 1.00 44.24 O ATOM 379 CB ASN A 35 -4.474 8.226 -23.462 1.00 71.43 C ATOM 380 CG ASN A 35 -5.444 7.932 -22.334 1.00 4.44 C ATOM 381 OD1 ASN A 35 -5.852 8.834 -21.601 1.00 70.23 O ATOM 382 ND2 ASN A 35 -5.816 6.666 -22.188 1.00 54.21 N ATOM 0 H ASN A 35 -2.846 10.950 -23.923 1.00 74.21 H new ATOM 0 HA ASN A 35 -3.655 9.772 -22.217 1.00 4.51 H new ATOM 0 HB2 ASN A 35 -5.008 8.712 -24.279 1.00 71.43 H new ATOM 0 HB3 ASN A 35 -4.080 7.288 -23.852 1.00 71.43 H new ATOM 0 HD21 ASN A 35 -6.465 6.408 -21.445 1.00 54.21 H new ATOM 0 HD22 ASN A 35 -5.452 5.952 -22.819 1.00 54.21 H new ATOM 389 N GLU A 36 -1.115 8.909 -22.012 1.00 23.42 N ATOM 390 CA GLU A 36 0.042 8.202 -21.474 1.00 33.04 C ATOM 391 C GLU A 36 0.680 8.992 -20.335 1.00 25.21 C ATOM 392 O GLU A 36 0.555 10.215 -20.267 1.00 24.32 O ATOM 393 CB GLU A 36 1.073 7.951 -22.576 1.00 54.31 C ATOM 394 CG GLU A 36 0.673 6.851 -23.545 1.00 14.03 C ATOM 395 CD GLU A 36 1.801 5.876 -23.818 1.00 20.53 C ATOM 396 OE1 GLU A 36 2.508 5.504 -22.858 1.00 21.43 O ATOM 397 OE2 GLU A 36 1.977 5.484 -24.990 1.00 42.43 O ATOM 0 H GLU A 36 -1.036 9.926 -21.992 1.00 23.42 H new ATOM 0 HA GLU A 36 -0.300 7.244 -21.082 1.00 33.04 H new ATOM 0 HB2 GLU A 36 1.229 8.875 -23.133 1.00 54.31 H new ATOM 0 HB3 GLU A 36 2.027 7.690 -22.117 1.00 54.31 H new ATOM 0 HG2 GLU A 36 -0.181 6.308 -23.140 1.00 14.03 H new ATOM 0 HG3 GLU A 36 0.350 7.299 -24.485 1.00 14.03 H new ATOM 404 N ASP A 37 1.364 8.284 -19.443 1.00 24.12 N ATOM 405 CA ASP A 37 2.024 8.918 -18.307 1.00 34.43 C ATOM 406 C ASP A 37 3.505 9.141 -18.593 1.00 62.24 C ATOM 407 O ASP A 37 4.160 8.305 -19.217 1.00 4.33 O ATOM 408 CB ASP A 37 1.858 8.061 -17.051 1.00 31.33 C ATOM 409 CG ASP A 37 0.542 8.318 -16.343 1.00 51.55 C ATOM 410 OD1 ASP A 37 0.287 9.483 -15.971 1.00 61.30 O ATOM 411 OD2 ASP A 37 -0.233 7.356 -16.162 1.00 21.23 O ATOM 0 H ASP A 37 1.476 7.271 -19.484 1.00 24.12 H new ATOM 0 HA ASP A 37 1.555 9.888 -18.141 1.00 34.43 H new ATOM 0 HB2 ASP A 37 1.921 7.007 -17.323 1.00 31.33 H new ATOM 0 HB3 ASP A 37 2.681 8.263 -16.366 1.00 31.33 H new ATOM 416 N PHE A 38 4.027 10.274 -18.135 1.00 61.14 N ATOM 417 CA PHE A 38 5.431 10.608 -18.344 1.00 50.34 C ATOM 418 C PHE A 38 5.955 11.488 -17.213 1.00 54.31 C ATOM 419 O PHE A 38 5.284 12.425 -16.778 1.00 73.21 O ATOM 420 CB PHE A 38 5.613 11.321 -19.686 1.00 62.21 C ATOM 421 CG PHE A 38 5.070 10.548 -20.854 1.00 21.01 C ATOM 422 CD1 PHE A 38 5.773 9.476 -21.380 1.00 4.23 C ATOM 423 CD2 PHE A 38 3.857 10.894 -21.426 1.00 75.32 C ATOM 424 CE1 PHE A 38 5.276 8.763 -22.454 1.00 63.40 C ATOM 425 CE2 PHE A 38 3.354 10.184 -22.500 1.00 63.42 C ATOM 426 CZ PHE A 38 4.066 9.118 -23.016 1.00 35.44 C ATOM 0 H PHE A 38 3.499 10.976 -17.617 1.00 61.14 H new ATOM 0 HA PHE A 38 6.002 9.680 -18.353 1.00 50.34 H new ATOM 0 HB2 PHE A 38 5.120 12.292 -19.642 1.00 62.21 H new ATOM 0 HB3 PHE A 38 6.674 11.510 -19.847 1.00 62.21 H new ATOM 0 HD1 PHE A 38 6.721 9.194 -20.945 1.00 4.23 H new ATOM 0 HD2 PHE A 38 3.298 11.728 -21.028 1.00 75.32 H new ATOM 0 HE1 PHE A 38 5.834 7.929 -22.854 1.00 63.40 H new ATOM 0 HE2 PHE A 38 2.406 10.462 -22.935 1.00 63.42 H new ATOM 0 HZ PHE A 38 3.677 8.564 -23.857 1.00 35.44 H new ATOM 436 N CYS A 39 7.158 11.180 -16.740 1.00 53.24 N ATOM 437 CA CYS A 39 7.773 11.941 -15.659 1.00 72.33 C ATOM 438 C CYS A 39 7.725 13.438 -15.951 1.00 72.35 C ATOM 439 O CYS A 39 7.570 13.852 -17.100 1.00 73.22 O ATOM 440 CB CYS A 39 9.222 11.496 -15.455 1.00 64.15 C ATOM 441 SG CYS A 39 10.377 12.123 -16.717 1.00 70.25 S ATOM 0 H CYS A 39 7.727 10.408 -17.089 1.00 53.24 H new ATOM 0 HA CYS A 39 7.209 11.749 -14.746 1.00 72.33 H new ATOM 0 HB2 CYS A 39 9.558 11.829 -14.473 1.00 64.15 H new ATOM 0 HB3 CYS A 39 9.259 10.407 -15.453 1.00 64.15 H new ATOM 0 HG CYS A 39 11.109 11.144 -17.160 1.00 70.25 H new ATOM 446 N SER A 40 7.859 14.244 -14.903 1.00 43.14 N ATOM 447 CA SER A 40 7.828 15.695 -15.046 1.00 71.13 C ATOM 448 C SER A 40 8.841 16.160 -16.087 1.00 43.45 C ATOM 449 O SER A 40 8.599 17.118 -16.821 1.00 32.13 O ATOM 450 CB SER A 40 8.115 16.367 -13.702 1.00 50.34 C ATOM 451 OG SER A 40 9.497 16.644 -13.555 1.00 60.34 O ATOM 0 H SER A 40 7.990 13.917 -13.946 1.00 43.14 H new ATOM 0 HA SER A 40 6.831 15.981 -15.382 1.00 71.13 H new ATOM 0 HB2 SER A 40 7.545 17.293 -13.626 1.00 50.34 H new ATOM 0 HB3 SER A 40 7.782 15.720 -12.890 1.00 50.34 H new ATOM 0 HG SER A 40 9.654 17.075 -12.689 1.00 60.34 H new ATOM 457 N ASN A 41 9.978 15.475 -16.145 1.00 63.52 N ATOM 458 CA ASN A 41 11.030 15.817 -17.096 1.00 1.14 C ATOM 459 C ASN A 41 10.541 15.652 -18.531 1.00 53.33 C ATOM 460 O ASN A 41 11.019 16.328 -19.443 1.00 61.21 O ATOM 461 CB ASN A 41 12.263 14.941 -16.862 1.00 12.55 C ATOM 462 CG ASN A 41 13.512 15.760 -16.599 1.00 0.11 C ATOM 463 OD1 ASN A 41 14.351 15.934 -17.483 1.00 53.41 O ATOM 464 ND2 ASN A 41 13.641 16.267 -15.378 1.00 63.22 N ATOM 0 H ASN A 41 10.195 14.679 -15.545 1.00 63.52 H new ATOM 0 HA ASN A 41 11.300 16.862 -16.941 1.00 1.14 H new ATOM 0 HB2 ASN A 41 12.080 14.280 -16.015 1.00 12.55 H new ATOM 0 HB3 ASN A 41 12.425 14.306 -17.733 1.00 12.55 H new ATOM 0 HD21 ASN A 41 14.461 16.826 -15.142 1.00 63.22 H new ATOM 0 HD22 ASN A 41 12.920 16.097 -14.676 1.00 63.22 H new ATOM 471 N HIS A 42 9.584 14.750 -18.725 1.00 13.23 N ATOM 472 CA HIS A 42 9.028 14.497 -20.049 1.00 50.33 C ATOM 473 C HIS A 42 7.534 14.805 -20.080 1.00 10.15 C ATOM 474 O HIS A 42 6.805 14.308 -20.938 1.00 63.12 O ATOM 475 CB HIS A 42 9.269 13.044 -20.458 1.00 25.21 C ATOM 476 CG HIS A 42 10.703 12.739 -20.768 1.00 13.02 C ATOM 477 ND1 HIS A 42 11.455 11.839 -20.042 1.00 53.23 N ATOM 478 CD2 HIS A 42 11.521 13.219 -21.733 1.00 3.21 C ATOM 479 CE1 HIS A 42 12.674 11.780 -20.547 1.00 2.42 C ATOM 480 NE2 HIS A 42 12.741 12.608 -21.574 1.00 14.10 N ATOM 0 H HIS A 42 9.177 14.182 -17.982 1.00 13.23 H new ATOM 0 HA HIS A 42 9.531 15.155 -20.758 1.00 50.33 H new ATOM 0 HB2 HIS A 42 8.932 12.388 -19.655 1.00 25.21 H new ATOM 0 HB3 HIS A 42 8.660 12.816 -21.333 1.00 25.21 H new ATOM 0 HD2 HIS A 42 11.263 13.947 -22.488 1.00 3.21 H new ATOM 0 HE1 HIS A 42 13.479 11.160 -20.182 1.00 2.42 H new ATOM 0 HE2 HIS A 42 13.564 12.768 -22.154 1.00 14.10 H new ATOM 488 N ARG A 43 7.085 15.627 -19.137 1.00 31.15 N ATOM 489 CA ARG A 43 5.678 15.999 -19.054 1.00 73.12 C ATOM 490 C ARG A 43 5.213 16.657 -20.350 1.00 13.53 C ATOM 491 O ARG A 43 4.095 16.423 -20.812 1.00 22.12 O ATOM 492 CB ARG A 43 5.447 16.947 -17.876 1.00 50.21 C ATOM 493 CG ARG A 43 6.208 18.258 -17.992 1.00 14.15 C ATOM 494 CD ARG A 43 6.341 18.945 -16.642 1.00 2.34 C ATOM 495 NE ARG A 43 5.295 19.942 -16.429 1.00 3.20 N ATOM 496 CZ ARG A 43 5.331 20.849 -15.459 1.00 35.11 C ATOM 497 NH1 ARG A 43 6.354 20.884 -14.617 1.00 42.40 N ATOM 498 NH2 ARG A 43 4.341 21.723 -15.330 1.00 14.12 N ATOM 0 H ARG A 43 7.676 16.048 -18.420 1.00 31.15 H new ATOM 0 HA ARG A 43 5.096 15.090 -18.899 1.00 73.12 H new ATOM 0 HB2 ARG A 43 4.381 17.161 -17.796 1.00 50.21 H new ATOM 0 HB3 ARG A 43 5.741 16.446 -16.954 1.00 50.21 H new ATOM 0 HG2 ARG A 43 7.199 18.070 -18.405 1.00 14.15 H new ATOM 0 HG3 ARG A 43 5.693 18.919 -18.689 1.00 14.15 H new ATOM 0 HD2 ARG A 43 6.296 18.198 -15.849 1.00 2.34 H new ATOM 0 HD3 ARG A 43 7.318 19.424 -16.574 1.00 2.34 H new ATOM 0 HE ARG A 43 4.493 19.942 -17.059 1.00 3.20 H new ATOM 0 HH11 ARG A 43 7.117 20.213 -14.713 1.00 42.40 H new ATOM 0 HH12 ARG A 43 6.379 21.582 -13.873 1.00 42.40 H new ATOM 0 HH21 ARG A 43 3.552 21.699 -15.976 1.00 14.12 H new ATOM 0 HH22 ARG A 43 4.369 22.419 -14.585 1.00 14.12 H new ATOM 512 N LEU A 44 6.077 17.483 -20.931 1.00 35.42 N ATOM 513 CA LEU A 44 5.755 18.176 -22.173 1.00 52.13 C ATOM 514 C LEU A 44 5.264 17.195 -23.233 1.00 44.03 C ATOM 515 O LEU A 44 5.439 15.983 -23.102 1.00 13.32 O ATOM 516 CB LEU A 44 6.980 18.933 -22.690 1.00 72.41 C ATOM 517 CG LEU A 44 7.693 19.828 -21.676 1.00 54.22 C ATOM 518 CD1 LEU A 44 8.918 20.475 -22.303 1.00 71.55 C ATOM 519 CD2 LEU A 44 6.742 20.890 -21.141 1.00 63.43 C ATOM 0 H LEU A 44 7.005 17.689 -20.562 1.00 35.42 H new ATOM 0 HA LEU A 44 4.956 18.888 -21.966 1.00 52.13 H new ATOM 0 HB2 LEU A 44 7.697 18.206 -23.071 1.00 72.41 H new ATOM 0 HB3 LEU A 44 6.672 19.549 -23.535 1.00 72.41 H new ATOM 0 HG LEU A 44 8.022 19.209 -20.842 1.00 54.22 H new ATOM 0 HD11 LEU A 44 9.412 21.108 -21.566 1.00 71.55 H new ATOM 0 HD12 LEU A 44 9.608 19.700 -22.637 1.00 71.55 H new ATOM 0 HD13 LEU A 44 8.613 21.081 -23.156 1.00 71.55 H new ATOM 0 HD21 LEU A 44 7.266 21.518 -20.421 1.00 63.43 H new ATOM 0 HD22 LEU A 44 6.383 21.506 -21.966 1.00 63.43 H new ATOM 0 HD23 LEU A 44 5.895 20.407 -20.653 1.00 63.43 H new ATOM 531 N LYS A 45 4.652 17.727 -24.286 1.00 33.43 N ATOM 532 CA LYS A 45 4.139 16.899 -25.371 1.00 54.53 C ATOM 533 C LYS A 45 5.280 16.325 -26.204 1.00 23.22 C ATOM 534 O LYS A 45 5.453 15.109 -26.280 1.00 61.10 O ATOM 535 CB LYS A 45 3.203 17.717 -26.265 1.00 3.32 C ATOM 536 CG LYS A 45 1.758 17.252 -26.219 1.00 50.51 C ATOM 537 CD LYS A 45 1.103 17.333 -27.588 1.00 32.43 C ATOM 538 CE LYS A 45 0.673 18.754 -27.917 1.00 74.34 C ATOM 539 NZ LYS A 45 -0.810 18.894 -27.938 1.00 22.14 N ATOM 0 H LYS A 45 4.499 18.728 -24.411 1.00 33.43 H new ATOM 0 HA LYS A 45 3.582 16.072 -24.931 1.00 54.53 H new ATOM 0 HB2 LYS A 45 3.249 18.763 -25.964 1.00 3.32 H new ATOM 0 HB3 LYS A 45 3.560 17.666 -27.294 1.00 3.32 H new ATOM 0 HG2 LYS A 45 1.716 16.225 -25.855 1.00 50.51 H new ATOM 0 HG3 LYS A 45 1.200 17.864 -25.511 1.00 50.51 H new ATOM 0 HD2 LYS A 45 1.800 16.978 -28.347 1.00 32.43 H new ATOM 0 HD3 LYS A 45 0.236 16.673 -27.617 1.00 32.43 H new ATOM 0 HE2 LYS A 45 1.092 19.440 -27.181 1.00 74.34 H new ATOM 0 HE3 LYS A 45 1.079 19.041 -28.887 1.00 74.34 H new ATOM 0 HZ1 LYS A 45 -1.063 19.902 -27.963 1.00 22.14 H new ATOM 0 HZ2 LYS A 45 -1.191 18.421 -28.782 1.00 22.14 H new ATOM 0 HZ3 LYS A 45 -1.212 18.457 -27.084 1.00 22.14 H new ATOM 553 N GLU A 46 6.057 17.207 -26.824 1.00 52.44 N ATOM 554 CA GLU A 46 7.182 16.786 -27.650 1.00 42.04 C ATOM 555 C GLU A 46 8.154 15.925 -26.848 1.00 75.21 C ATOM 556 O GLU A 46 8.834 15.060 -27.400 1.00 3.03 O ATOM 557 CB GLU A 46 7.913 18.005 -28.217 1.00 13.44 C ATOM 558 CG GLU A 46 8.759 18.739 -27.190 1.00 23.21 C ATOM 559 CD GLU A 46 8.865 20.224 -27.475 1.00 2.40 C ATOM 560 OE1 GLU A 46 9.981 20.773 -27.361 1.00 20.01 O ATOM 561 OE2 GLU A 46 7.831 20.838 -27.813 1.00 1.14 O ATOM 0 H GLU A 46 5.928 18.217 -26.770 1.00 52.44 H new ATOM 0 HA GLU A 46 6.790 16.190 -28.475 1.00 42.04 H new ATOM 0 HB2 GLU A 46 8.552 17.685 -29.040 1.00 13.44 H new ATOM 0 HB3 GLU A 46 7.180 18.697 -28.633 1.00 13.44 H new ATOM 0 HG2 GLU A 46 8.329 18.593 -26.199 1.00 23.21 H new ATOM 0 HG3 GLU A 46 9.758 18.304 -27.171 1.00 23.21 H new ATOM 568 N ASP A 47 8.212 16.168 -25.544 1.00 11.45 N ATOM 569 CA ASP A 47 9.099 15.416 -24.664 1.00 71.21 C ATOM 570 C ASP A 47 8.936 13.915 -24.883 1.00 34.11 C ATOM 571 O ASP A 47 9.910 13.202 -25.125 1.00 44.51 O ATOM 572 CB ASP A 47 8.818 15.764 -23.202 1.00 11.14 C ATOM 573 CG ASP A 47 9.835 16.733 -22.631 1.00 63.24 C ATOM 574 OD1 ASP A 47 11.006 16.685 -23.063 1.00 21.23 O ATOM 575 OD2 ASP A 47 9.461 17.538 -21.753 1.00 50.22 O ATOM 0 H ASP A 47 7.655 16.880 -25.072 1.00 11.45 H new ATOM 0 HA ASP A 47 10.126 15.691 -24.903 1.00 71.21 H new ATOM 0 HB2 ASP A 47 7.821 16.198 -23.120 1.00 11.14 H new ATOM 0 HB3 ASP A 47 8.818 14.850 -22.608 1.00 11.14 H new ATOM 580 N HIS A 48 7.697 13.440 -24.795 1.00 10.41 N ATOM 581 CA HIS A 48 7.406 12.024 -24.983 1.00 31.43 C ATOM 582 C HIS A 48 6.988 11.741 -26.423 1.00 24.03 C ATOM 583 O HIS A 48 6.342 10.732 -26.706 1.00 21.31 O ATOM 584 CB HIS A 48 6.303 11.576 -24.023 1.00 3.14 C ATOM 585 CG HIS A 48 5.013 12.315 -24.206 1.00 23.31 C ATOM 586 ND1 HIS A 48 4.601 13.328 -23.367 1.00 14.20 N ATOM 587 CD2 HIS A 48 4.043 12.183 -25.140 1.00 50.24 C ATOM 588 CE1 HIS A 48 3.431 13.787 -23.776 1.00 63.14 C ATOM 589 NE2 HIS A 48 3.071 13.109 -24.851 1.00 41.23 N ATOM 0 H HIS A 48 6.879 14.016 -24.595 1.00 10.41 H new ATOM 0 HA HIS A 48 8.315 11.461 -24.769 1.00 31.43 H new ATOM 0 HB2 HIS A 48 6.124 10.510 -24.161 1.00 3.14 H new ATOM 0 HB3 HIS A 48 6.648 11.712 -22.998 1.00 3.14 H new ATOM 0 HD2 HIS A 48 4.035 11.480 -25.960 1.00 50.24 H new ATOM 0 HE1 HIS A 48 2.866 14.581 -23.311 1.00 63.14 H new ATOM 0 HE2 HIS A 48 2.211 13.250 -25.380 1.00 41.23 H new ATOM 597 N HIS A 49 7.361 12.639 -27.329 1.00 41.20 N ATOM 598 CA HIS A 49 7.025 12.486 -28.740 1.00 51.31 C ATOM 599 C HIS A 49 5.532 12.225 -28.918 1.00 23.42 C ATOM 600 O HIS A 49 5.134 11.236 -29.534 1.00 73.03 O ATOM 601 CB HIS A 49 7.832 11.344 -29.357 1.00 71.34 C ATOM 602 CG HIS A 49 9.263 11.697 -29.624 1.00 31.33 C ATOM 603 ND1 HIS A 49 9.776 11.854 -30.894 1.00 75.41 N ATOM 604 CD2 HIS A 49 10.291 11.925 -28.774 1.00 2.23 C ATOM 605 CE1 HIS A 49 11.058 12.162 -30.814 1.00 73.51 C ATOM 606 NE2 HIS A 49 11.395 12.212 -29.538 1.00 64.22 N ATOM 0 H HIS A 49 7.896 13.480 -27.111 1.00 41.20 H new ATOM 0 HA HIS A 49 7.276 13.415 -29.251 1.00 51.31 H new ATOM 0 HB2 HIS A 49 7.797 10.483 -28.689 1.00 71.34 H new ATOM 0 HB3 HIS A 49 7.361 11.041 -30.292 1.00 71.34 H new ATOM 0 HD2 HIS A 49 10.251 11.888 -27.695 1.00 2.23 H new ATOM 0 HE1 HIS A 49 11.718 12.342 -31.650 1.00 73.51 H new ATOM 0 HE2 HIS A 49 12.325 12.429 -29.178 1.00 64.22 H new ATOM 614 N CYS A 50 4.711 13.116 -28.373 1.00 43.32 N ATOM 615 CA CYS A 50 3.263 12.982 -28.470 1.00 11.01 C ATOM 616 C CYS A 50 2.830 12.788 -29.920 1.00 63.33 C ATOM 617 O CYS A 50 3.137 13.608 -30.786 1.00 25.33 O ATOM 618 CB CYS A 50 2.575 14.216 -27.882 1.00 20.31 C ATOM 619 SG CYS A 50 0.831 13.949 -27.427 1.00 63.23 S ATOM 0 H CYS A 50 5.024 13.939 -27.859 1.00 43.32 H new ATOM 0 HA CYS A 50 2.966 12.102 -27.900 1.00 11.01 H new ATOM 0 HB2 CYS A 50 3.125 14.539 -26.998 1.00 20.31 H new ATOM 0 HB3 CYS A 50 2.630 15.029 -28.606 1.00 20.31 H new ATOM 0 HG CYS A 50 0.064 14.607 -28.244 1.00 63.23 H new