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 20 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 49 HIS :FLIP no HE2:sc= -0.0129 F(o=-0.68,f=-0.013) USER MOD Set 2.1: A 31 CYS SG : rot -54:sc= 0.357 USER MOD Set 2.2: A 34 CYS SG : rot 180:sc= -0.429 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -2.41 K(o=-3.1,f=-6.1) USER MOD Set 2.4: A 50 CYS SG : rot -160:sc= -0.662 USER MOD Set 3.1: A 18 CYS SG : rot 176:sc= 0.258 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.14 USER MOD Set 3.3: A 39 CYS SG : rot -133:sc= -0.249 USER MOD Set 3.4: A 41 ASN : amide:sc= -0.0296 X(o=-0.47,f=-0.97) USER MOD Set 3.5: A 42 HIS : no HD1:sc= -0.313 X(o=-0.47,f=-0.54) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -0.389 K(o=-0.39,f=-3.3!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 30 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.0088) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.0172 X(o=0.017,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= -0.141 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 3.785 6.773 -7.048 1.00 63.02 N ATOM 66 CA GLY A 15 4.784 7.306 -7.956 1.00 52.04 C ATOM 67 C GLY A 15 4.827 6.559 -9.274 1.00 74.34 C ATOM 68 O GLY A 15 4.966 5.336 -9.299 1.00 73.45 O ATOM 0 HA2 GLY A 15 4.574 8.359 -8.145 1.00 52.04 H new ATOM 0 HA3 GLY A 15 5.764 7.257 -7.482 1.00 52.04 H new ATOM 72 N LYS A 16 4.705 7.294 -10.374 1.00 41.51 N ATOM 73 CA LYS A 16 4.730 6.695 -11.703 1.00 70.00 C ATOM 74 C LYS A 16 6.054 6.982 -12.405 1.00 34.14 C ATOM 75 O LYS A 16 6.589 8.087 -12.314 1.00 52.32 O ATOM 76 CB LYS A 16 3.568 7.225 -12.546 1.00 42.41 C ATOM 77 CG LYS A 16 2.596 6.146 -12.989 1.00 51.04 C ATOM 78 CD LYS A 16 3.234 5.197 -13.989 1.00 65.24 C ATOM 79 CE LYS A 16 2.252 4.132 -14.453 1.00 41.32 C ATOM 80 NZ LYS A 16 1.392 4.619 -15.567 1.00 72.01 N ATOM 0 H LYS A 16 4.588 8.307 -10.371 1.00 41.51 H new ATOM 0 HA LYS A 16 4.626 5.616 -11.590 1.00 70.00 H new ATOM 0 HB2 LYS A 16 3.026 7.976 -11.971 1.00 42.41 H new ATOM 0 HB3 LYS A 16 3.968 7.726 -13.428 1.00 42.41 H new ATOM 0 HG2 LYS A 16 2.254 5.584 -12.120 1.00 51.04 H new ATOM 0 HG3 LYS A 16 1.716 6.609 -13.436 1.00 51.04 H new ATOM 0 HD2 LYS A 16 3.593 5.761 -14.849 1.00 65.24 H new ATOM 0 HD3 LYS A 16 4.103 4.719 -13.536 1.00 65.24 H new ATOM 0 HE2 LYS A 16 2.801 3.248 -14.778 1.00 41.32 H new ATOM 0 HE3 LYS A 16 1.624 3.827 -13.616 1.00 41.32 H new ATOM 0 HZ1 LYS A 16 0.737 3.865 -15.855 1.00 72.01 H new ATOM 0 HZ2 LYS A 16 0.849 5.447 -15.250 1.00 72.01 H new ATOM 0 HZ3 LYS A 16 1.989 4.886 -16.375 1.00 72.01 H new ATOM 94 N HIS A 17 6.576 5.980 -13.105 1.00 43.31 N ATOM 95 CA HIS A 17 7.837 6.126 -13.824 1.00 52.53 C ATOM 96 C HIS A 17 7.595 6.608 -15.252 1.00 23.12 C ATOM 97 O HIS A 17 6.671 6.151 -15.924 1.00 73.53 O ATOM 98 CB HIS A 17 8.595 4.799 -13.843 1.00 34.42 C ATOM 99 CG HIS A 17 8.620 4.105 -12.516 1.00 32.22 C ATOM 100 ND1 HIS A 17 7.533 3.432 -11.998 1.00 25.23 N ATOM 101 CD2 HIS A 17 9.609 3.981 -11.600 1.00 61.53 C ATOM 102 CE1 HIS A 17 7.853 2.925 -10.820 1.00 51.12 C ATOM 103 NE2 HIS A 17 9.107 3.243 -10.556 1.00 43.40 N ATOM 0 H HIS A 17 6.146 5.059 -13.190 1.00 43.31 H new ATOM 0 HA HIS A 17 8.439 6.871 -13.304 1.00 52.53 H new ATOM 0 HB2 HIS A 17 8.138 4.139 -14.580 1.00 34.42 H new ATOM 0 HB3 HIS A 17 9.619 4.980 -14.169 1.00 34.42 H new ATOM 0 HD1 HIS A 17 6.625 3.340 -12.453 1.00 25.23 H new ATOM 0 HD2 HIS A 17 10.607 4.387 -11.676 1.00 61.53 H new ATOM 0 HE1 HIS A 17 7.200 2.349 -10.182 1.00 51.12 H new ATOM 111 N CYS A 18 8.432 7.534 -15.708 1.00 72.02 N ATOM 112 CA CYS A 18 8.309 8.079 -17.055 1.00 22.12 C ATOM 113 C CYS A 18 8.242 6.960 -18.090 1.00 42.14 C ATOM 114 O CYS A 18 8.856 5.907 -17.922 1.00 34.34 O ATOM 115 CB CYS A 18 9.489 9.004 -17.363 1.00 34.34 C ATOM 116 SG CYS A 18 9.245 10.057 -18.829 1.00 71.52 S ATOM 0 H CYS A 18 9.203 7.923 -15.165 1.00 72.02 H new ATOM 0 HA CYS A 18 7.383 8.653 -17.105 1.00 22.12 H new ATOM 0 HB2 CYS A 18 9.673 9.641 -16.498 1.00 34.34 H new ATOM 0 HB3 CYS A 18 10.383 8.398 -17.509 1.00 34.34 H new ATOM 0 HG CYS A 18 10.253 10.869 -18.952 1.00 71.52 H new ATOM 121 N ALA A 19 7.493 7.197 -19.162 1.00 51.40 N ATOM 122 CA ALA A 19 7.347 6.212 -20.226 1.00 23.31 C ATOM 123 C ALA A 19 8.302 6.503 -21.379 1.00 10.13 C ATOM 124 O ALA A 19 8.132 5.987 -22.484 1.00 0.33 O ATOM 125 CB ALA A 19 5.910 6.181 -20.723 1.00 72.44 C ATOM 0 H ALA A 19 6.978 8.064 -19.316 1.00 51.40 H new ATOM 0 HA ALA A 19 7.600 5.233 -19.818 1.00 23.31 H new ATOM 0 HB1 ALA A 19 5.816 5.441 -21.518 1.00 72.44 H new ATOM 0 HB2 ALA A 19 5.246 5.917 -19.900 1.00 72.44 H new ATOM 0 HB3 ALA A 19 5.637 7.163 -21.108 1.00 72.44 H new ATOM 131 N TYR A 20 9.305 7.333 -21.114 1.00 62.35 N ATOM 132 CA TYR A 20 10.285 7.695 -22.131 1.00 42.23 C ATOM 133 C TYR A 20 11.706 7.543 -21.597 1.00 62.33 C ATOM 134 O TYR A 20 12.587 7.023 -22.282 1.00 64.34 O ATOM 135 CB TYR A 20 10.056 9.133 -22.601 1.00 24.14 C ATOM 136 CG TYR A 20 11.022 9.580 -23.674 1.00 43.34 C ATOM 137 CD1 TYR A 20 12.247 10.146 -23.342 1.00 63.13 C ATOM 138 CD2 TYR A 20 10.710 9.439 -25.021 1.00 32.43 C ATOM 139 CE1 TYR A 20 13.133 10.557 -24.320 1.00 32.11 C ATOM 140 CE2 TYR A 20 11.590 9.845 -26.005 1.00 13.31 C ATOM 141 CZ TYR A 20 12.800 10.404 -25.650 1.00 13.04 C ATOM 142 OH TYR A 20 13.678 10.812 -26.627 1.00 23.20 O ATOM 0 H TYR A 20 9.461 7.767 -20.204 1.00 62.35 H new ATOM 0 HA TYR A 20 10.160 7.019 -22.977 1.00 42.23 H new ATOM 0 HB2 TYR A 20 9.038 9.225 -22.979 1.00 24.14 H new ATOM 0 HB3 TYR A 20 10.140 9.804 -21.746 1.00 24.14 H new ATOM 0 HD1 TYR A 20 12.511 10.267 -22.302 1.00 63.13 H new ATOM 0 HD2 TYR A 20 9.763 9.004 -25.303 1.00 32.43 H new ATOM 0 HE1 TYR A 20 14.081 10.995 -24.045 1.00 32.11 H new ATOM 0 HE2 TYR A 20 11.332 9.725 -27.047 1.00 13.31 H new ATOM 0 HH TYR A 20 13.292 10.633 -27.510 1.00 23.20 H new ATOM 152 N CYS A 21 11.921 8.000 -20.368 1.00 64.42 N ATOM 153 CA CYS A 21 13.234 7.915 -19.739 1.00 50.14 C ATOM 154 C CYS A 21 13.209 6.953 -18.555 1.00 13.52 C ATOM 155 O CYS A 21 14.255 6.530 -18.063 1.00 41.32 O ATOM 156 CB CYS A 21 13.691 9.300 -19.276 1.00 71.05 C ATOM 157 SG CYS A 21 12.914 9.860 -17.727 1.00 31.22 S ATOM 0 H CYS A 21 11.203 8.433 -19.788 1.00 64.42 H new ATOM 0 HA CYS A 21 13.940 7.535 -20.478 1.00 50.14 H new ATOM 0 HB2 CYS A 21 14.773 9.288 -19.144 1.00 71.05 H new ATOM 0 HB3 CYS A 21 13.474 10.024 -20.061 1.00 71.05 H new ATOM 0 HG CYS A 21 13.365 11.039 -17.417 1.00 31.22 H new ATOM 162 N ARG A 22 12.007 6.613 -18.102 1.00 34.30 N ATOM 163 CA ARG A 22 11.845 5.702 -16.975 1.00 14.10 C ATOM 164 C ARG A 22 12.441 6.299 -15.704 1.00 12.14 C ATOM 165 O ARG A 22 13.424 5.788 -15.169 1.00 63.31 O ATOM 166 CB ARG A 22 12.507 4.357 -17.279 1.00 44.31 C ATOM 167 CG ARG A 22 12.057 3.740 -18.593 1.00 31.42 C ATOM 168 CD ARG A 22 11.161 2.533 -18.363 1.00 33.25 C ATOM 169 NE ARG A 22 11.873 1.439 -17.708 1.00 20.12 N ATOM 170 CZ ARG A 22 11.266 0.416 -17.117 1.00 73.21 C ATOM 171 NH1 ARG A 22 9.942 0.347 -17.100 1.00 33.14 N ATOM 172 NH2 ARG A 22 11.983 -0.541 -16.543 1.00 20.34 N ATOM 0 H ARG A 22 11.131 6.954 -18.498 1.00 34.30 H new ATOM 0 HA ARG A 22 10.778 5.546 -16.817 1.00 14.10 H new ATOM 0 HB2 ARG A 22 13.589 4.491 -17.302 1.00 44.31 H new ATOM 0 HB3 ARG A 22 12.289 3.663 -16.468 1.00 44.31 H new ATOM 0 HG2 ARG A 22 11.522 4.485 -19.182 1.00 31.42 H new ATOM 0 HG3 ARG A 22 12.930 3.441 -19.174 1.00 31.42 H new ATOM 0 HD2 ARG A 22 10.307 2.827 -17.752 1.00 33.25 H new ATOM 0 HD3 ARG A 22 10.766 2.188 -19.318 1.00 33.25 H new ATOM 0 HE ARG A 22 12.893 1.462 -17.704 1.00 20.12 H new ATOM 0 HH11 ARG A 22 9.387 1.080 -17.541 1.00 33.14 H new ATOM 0 HH12 ARG A 22 9.478 -0.440 -16.646 1.00 33.14 H new ATOM 0 HH21 ARG A 22 13.002 -0.492 -16.555 1.00 20.34 H new ATOM 0 HH22 ARG A 22 11.516 -1.326 -16.089 1.00 20.34 H new ATOM 186 N GLN A 23 11.839 7.384 -15.226 1.00 74.43 N ATOM 187 CA GLN A 23 12.311 8.050 -14.019 1.00 2.32 C ATOM 188 C GLN A 23 11.234 8.050 -12.940 1.00 33.05 C ATOM 189 O GLN A 23 10.166 8.639 -13.113 1.00 40.21 O ATOM 190 CB GLN A 23 12.732 9.486 -14.335 1.00 43.44 C ATOM 191 CG GLN A 23 13.019 10.323 -13.099 1.00 31.12 C ATOM 192 CD GLN A 23 14.095 11.364 -13.335 1.00 50.22 C ATOM 193 OE1 GLN A 23 14.122 12.020 -14.377 1.00 1.41 O ATOM 194 NE2 GLN A 23 14.990 11.522 -12.367 1.00 32.42 N ATOM 0 H GLN A 23 11.024 7.820 -15.657 1.00 74.43 H new ATOM 0 HA GLN A 23 13.174 7.499 -13.645 1.00 2.32 H new ATOM 0 HB2 GLN A 23 13.622 9.465 -14.964 1.00 43.44 H new ATOM 0 HB3 GLN A 23 11.944 9.967 -14.914 1.00 43.44 H new ATOM 0 HG2 GLN A 23 12.102 10.819 -12.780 1.00 31.12 H new ATOM 0 HG3 GLN A 23 13.326 9.667 -12.284 1.00 31.12 H new ATOM 0 HE21 GLN A 23 14.930 10.957 -11.520 1.00 32.42 H new ATOM 0 HE22 GLN A 23 15.737 12.208 -12.471 1.00 32.42 H new ATOM 203 N LEU A 24 11.520 7.385 -11.825 1.00 54.35 N ATOM 204 CA LEU A 24 10.575 7.308 -10.717 1.00 35.31 C ATOM 205 C LEU A 24 10.303 8.691 -10.135 1.00 2.31 C ATOM 206 O LEU A 24 11.157 9.272 -9.465 1.00 2.31 O ATOM 207 CB LEU A 24 11.112 6.380 -9.626 1.00 64.33 C ATOM 208 CG LEU A 24 10.075 5.810 -8.658 1.00 60.22 C ATOM 209 CD1 LEU A 24 10.608 4.557 -7.981 1.00 64.22 C ATOM 210 CD2 LEU A 24 9.683 6.853 -7.622 1.00 23.34 C ATOM 0 H LEU A 24 12.398 6.892 -11.665 1.00 54.35 H new ATOM 0 HA LEU A 24 9.637 6.905 -11.100 1.00 35.31 H new ATOM 0 HB2 LEU A 24 11.627 5.548 -10.106 1.00 64.33 H new ATOM 0 HB3 LEU A 24 11.858 6.926 -9.048 1.00 64.33 H new ATOM 0 HG LEU A 24 9.185 5.540 -9.227 1.00 60.22 H new ATOM 0 HD11 LEU A 24 9.856 4.166 -7.296 1.00 64.22 H new ATOM 0 HD12 LEU A 24 10.837 3.805 -8.736 1.00 64.22 H new ATOM 0 HD13 LEU A 24 11.513 4.801 -7.425 1.00 64.22 H new ATOM 0 HD21 LEU A 24 8.944 6.430 -6.941 1.00 23.34 H new ATOM 0 HD22 LEU A 24 10.565 7.155 -7.058 1.00 23.34 H new ATOM 0 HD23 LEU A 24 9.258 7.722 -8.124 1.00 23.34 H new ATOM 222 N ASP A 25 9.109 9.212 -10.393 1.00 52.25 N ATOM 223 CA ASP A 25 8.723 10.526 -9.893 1.00 2.45 C ATOM 224 C ASP A 25 7.541 10.417 -8.935 1.00 10.34 C ATOM 225 O ASP A 25 6.764 9.464 -8.997 1.00 11.31 O ATOM 226 CB ASP A 25 8.369 11.455 -11.055 1.00 45.31 C ATOM 227 CG ASP A 25 8.633 12.913 -10.732 1.00 71.12 C ATOM 228 OD1 ASP A 25 7.678 13.616 -10.342 1.00 74.21 O ATOM 229 OD2 ASP A 25 9.794 13.351 -10.871 1.00 4.14 O ATOM 0 H ASP A 25 8.391 8.744 -10.946 1.00 52.25 H new ATOM 0 HA ASP A 25 9.571 10.944 -9.350 1.00 2.45 H new ATOM 0 HB2 ASP A 25 8.948 11.170 -11.934 1.00 45.31 H new ATOM 0 HB3 ASP A 25 7.317 11.327 -11.311 1.00 45.31 H new ATOM 234 N PHE A 26 7.412 11.399 -8.048 1.00 72.11 N ATOM 235 CA PHE A 26 6.326 11.412 -7.075 1.00 54.32 C ATOM 236 C PHE A 26 5.066 12.032 -7.674 1.00 63.45 C ATOM 237 O PHE A 26 3.953 11.564 -7.429 1.00 4.31 O ATOM 238 CB PHE A 26 6.743 12.188 -5.824 1.00 31.52 C ATOM 239 CG PHE A 26 8.085 11.781 -5.287 1.00 24.12 C ATOM 240 CD1 PHE A 26 9.248 12.328 -5.805 1.00 62.12 C ATOM 241 CD2 PHE A 26 8.185 10.852 -4.263 1.00 54.33 C ATOM 242 CE1 PHE A 26 10.485 11.955 -5.313 1.00 73.23 C ATOM 243 CE2 PHE A 26 9.418 10.476 -3.767 1.00 65.30 C ATOM 244 CZ PHE A 26 10.570 11.029 -4.292 1.00 70.41 C ATOM 0 H PHE A 26 8.046 12.195 -7.983 1.00 72.11 H new ATOM 0 HA PHE A 26 6.107 10.381 -6.799 1.00 54.32 H new ATOM 0 HB2 PHE A 26 6.761 13.253 -6.056 1.00 31.52 H new ATOM 0 HB3 PHE A 26 5.991 12.043 -5.049 1.00 31.52 H new ATOM 0 HD1 PHE A 26 9.187 13.054 -6.602 1.00 62.12 H new ATOM 0 HD2 PHE A 26 7.288 10.417 -3.848 1.00 54.33 H new ATOM 0 HE1 PHE A 26 11.384 12.387 -5.727 1.00 73.23 H new ATOM 0 HE2 PHE A 26 9.481 9.750 -2.970 1.00 65.30 H new ATOM 0 HZ PHE A 26 11.535 10.738 -3.905 1.00 70.41 H new ATOM 254 N LEU A 27 5.250 13.086 -8.461 1.00 51.30 N ATOM 255 CA LEU A 27 4.129 13.771 -9.096 1.00 4.51 C ATOM 256 C LEU A 27 4.133 13.540 -10.604 1.00 2.04 C ATOM 257 O LEU A 27 4.623 14.360 -11.381 1.00 73.40 O ATOM 258 CB LEU A 27 4.188 15.271 -8.799 1.00 22.25 C ATOM 259 CG LEU A 27 3.163 15.796 -7.793 1.00 53.55 C ATOM 260 CD1 LEU A 27 3.504 17.219 -7.377 1.00 71.21 C ATOM 261 CD2 LEU A 27 1.760 15.732 -8.380 1.00 11.42 C ATOM 0 H LEU A 27 6.164 13.485 -8.675 1.00 51.30 H new ATOM 0 HA LEU A 27 3.206 13.361 -8.686 1.00 4.51 H new ATOM 0 HB2 LEU A 27 5.185 15.509 -8.429 1.00 22.25 H new ATOM 0 HB3 LEU A 27 4.058 15.812 -9.736 1.00 22.25 H new ATOM 0 HG LEU A 27 3.194 15.163 -6.906 1.00 53.55 H new ATOM 0 HD11 LEU A 27 2.764 17.576 -6.661 1.00 71.21 H new ATOM 0 HD12 LEU A 27 4.492 17.237 -6.917 1.00 71.21 H new ATOM 0 HD13 LEU A 27 3.501 17.865 -8.255 1.00 71.21 H new ATOM 0 HD21 LEU A 27 1.043 16.109 -7.651 1.00 11.42 H new ATOM 0 HD22 LEU A 27 1.715 16.342 -9.282 1.00 11.42 H new ATOM 0 HD23 LEU A 27 1.516 14.699 -8.628 1.00 11.42 H new ATOM 273 N PRO A 28 3.573 12.398 -11.029 1.00 33.14 N ATOM 274 CA PRO A 28 3.496 12.033 -12.446 1.00 45.24 C ATOM 275 C PRO A 28 2.521 12.914 -13.220 1.00 4.21 C ATOM 276 O PRO A 28 1.376 13.101 -12.808 1.00 24.35 O ATOM 277 CB PRO A 28 2.999 10.586 -12.414 1.00 64.21 C ATOM 278 CG PRO A 28 2.262 10.467 -11.125 1.00 53.33 C ATOM 279 CD PRO A 28 2.970 11.375 -10.158 1.00 32.12 C ATOM 0 HA PRO A 28 4.454 12.158 -12.951 1.00 45.24 H new ATOM 0 HB2 PRO A 28 2.349 10.372 -13.263 1.00 64.21 H new ATOM 0 HB3 PRO A 28 3.829 9.881 -12.462 1.00 64.21 H new ATOM 0 HG2 PRO A 28 1.219 10.760 -11.243 1.00 53.33 H new ATOM 0 HG3 PRO A 28 2.265 9.437 -10.767 1.00 53.33 H new ATOM 0 HD2 PRO A 28 2.278 11.816 -9.440 1.00 32.12 H new ATOM 0 HD3 PRO A 28 3.726 10.839 -9.584 1.00 32.12 H new ATOM 287 N PHE A 29 2.982 13.454 -14.344 1.00 21.44 N ATOM 288 CA PHE A 29 2.150 14.316 -15.175 1.00 21.21 C ATOM 289 C PHE A 29 1.337 13.492 -16.169 1.00 41.24 C ATOM 290 O PHE A 29 1.883 12.927 -17.118 1.00 10.32 O ATOM 291 CB PHE A 29 3.018 15.329 -15.924 1.00 11.31 C ATOM 292 CG PHE A 29 3.394 16.525 -15.096 1.00 33.44 C ATOM 293 CD1 PHE A 29 2.692 17.713 -15.213 1.00 14.44 C ATOM 294 CD2 PHE A 29 4.449 16.459 -14.200 1.00 15.23 C ATOM 295 CE1 PHE A 29 3.036 18.815 -14.452 1.00 70.12 C ATOM 296 CE2 PHE A 29 4.797 17.557 -13.436 1.00 42.42 C ATOM 297 CZ PHE A 29 4.089 18.736 -13.562 1.00 42.50 C ATOM 0 H PHE A 29 3.927 13.310 -14.700 1.00 21.44 H new ATOM 0 HA PHE A 29 1.459 14.851 -14.523 1.00 21.21 H new ATOM 0 HB2 PHE A 29 3.927 14.834 -16.266 1.00 11.31 H new ATOM 0 HB3 PHE A 29 2.484 15.666 -16.813 1.00 11.31 H new ATOM 0 HD1 PHE A 29 1.867 17.779 -15.906 1.00 14.44 H new ATOM 0 HD2 PHE A 29 5.006 15.539 -14.097 1.00 15.23 H new ATOM 0 HE1 PHE A 29 2.482 19.736 -14.553 1.00 70.12 H new ATOM 0 HE2 PHE A 29 5.622 17.493 -12.741 1.00 42.42 H new ATOM 0 HZ PHE A 29 4.358 19.595 -12.965 1.00 42.50 H new ATOM 307 N HIS A 30 0.028 13.428 -15.945 1.00 44.13 N ATOM 308 CA HIS A 30 -0.861 12.674 -16.821 1.00 72.22 C ATOM 309 C HIS A 30 -1.287 13.517 -18.019 1.00 71.24 C ATOM 310 O HIS A 30 -1.843 14.604 -17.861 1.00 34.24 O ATOM 311 CB HIS A 30 -2.094 12.204 -16.049 1.00 15.52 C ATOM 312 CG HIS A 30 -3.141 11.576 -16.916 1.00 72.12 C ATOM 313 ND1 HIS A 30 -3.238 10.214 -17.113 1.00 2.55 N ATOM 314 CD2 HIS A 30 -4.141 12.131 -17.640 1.00 34.11 C ATOM 315 CE1 HIS A 30 -4.251 9.959 -17.921 1.00 11.32 C ATOM 316 NE2 HIS A 30 -4.816 11.105 -18.255 1.00 15.31 N ATOM 0 H HIS A 30 -0.440 13.889 -15.165 1.00 44.13 H new ATOM 0 HA HIS A 30 -0.317 11.803 -17.187 1.00 72.22 H new ATOM 0 HB2 HIS A 30 -1.785 11.486 -15.289 1.00 15.52 H new ATOM 0 HB3 HIS A 30 -2.530 13.054 -15.525 1.00 15.52 H new ATOM 0 HD2 HIS A 30 -4.366 13.184 -17.719 1.00 34.11 H new ATOM 0 HE1 HIS A 30 -4.564 8.980 -18.252 1.00 11.32 H new ATOM 0 HE2 HIS A 30 -5.623 11.211 -18.870 1.00 15.31 H new ATOM 324 N CYS A 31 -1.022 13.009 -19.218 1.00 63.13 N ATOM 325 CA CYS A 31 -1.376 13.715 -20.444 1.00 21.33 C ATOM 326 C CYS A 31 -2.814 13.409 -20.851 1.00 15.40 C ATOM 327 O CYS A 31 -3.218 12.249 -20.920 1.00 61.52 O ATOM 328 CB CYS A 31 -0.421 13.327 -21.574 1.00 41.05 C ATOM 329 SG CYS A 31 -0.105 14.663 -22.772 1.00 0.12 S ATOM 0 H CYS A 31 -0.563 12.110 -19.367 1.00 63.13 H new ATOM 0 HA CYS A 31 -1.290 14.785 -20.256 1.00 21.33 H new ATOM 0 HB2 CYS A 31 0.528 13.010 -21.141 1.00 41.05 H new ATOM 0 HB3 CYS A 31 -0.832 12.468 -22.104 1.00 41.05 H new ATOM 0 HG CYS A 31 -1.236 15.106 -23.236 1.00 0.12 H new ATOM 334 N SER A 32 -3.583 14.460 -21.120 1.00 32.04 N ATOM 335 CA SER A 32 -4.978 14.305 -21.517 1.00 2.14 C ATOM 336 C SER A 32 -5.109 14.270 -23.036 1.00 54.12 C ATOM 337 O SER A 32 -6.182 14.525 -23.584 1.00 72.40 O ATOM 338 CB SER A 32 -5.822 15.446 -20.946 1.00 51.44 C ATOM 339 OG SER A 32 -7.114 14.992 -20.583 1.00 12.34 O ATOM 0 H SER A 32 -3.264 15.427 -21.070 1.00 32.04 H new ATOM 0 HA SER A 32 -5.342 13.359 -21.117 1.00 2.14 H new ATOM 0 HB2 SER A 32 -5.324 15.870 -20.074 1.00 51.44 H new ATOM 0 HB3 SER A 32 -5.907 16.244 -21.684 1.00 51.44 H new ATOM 0 HG SER A 32 -7.633 15.739 -20.219 1.00 12.34 H new ATOM 345 N PHE A 33 -4.010 13.953 -23.712 1.00 22.12 N ATOM 346 CA PHE A 33 -4.000 13.885 -25.168 1.00 54.24 C ATOM 347 C PHE A 33 -3.655 12.477 -25.645 1.00 41.42 C ATOM 348 O PHE A 33 -4.322 11.924 -26.520 1.00 15.33 O ATOM 349 CB PHE A 33 -2.998 14.890 -25.740 1.00 71.14 C ATOM 350 CG PHE A 33 -3.027 16.224 -25.051 1.00 51.02 C ATOM 351 CD1 PHE A 33 -4.233 16.835 -24.746 1.00 44.00 C ATOM 352 CD2 PHE A 33 -1.849 16.867 -24.709 1.00 4.51 C ATOM 353 CE1 PHE A 33 -4.263 18.063 -24.111 1.00 62.44 C ATOM 354 CE2 PHE A 33 -1.873 18.095 -24.074 1.00 24.21 C ATOM 355 CZ PHE A 33 -3.081 18.694 -23.776 1.00 31.31 C ATOM 0 H PHE A 33 -3.114 13.739 -23.274 1.00 22.12 H new ATOM 0 HA PHE A 33 -4.999 14.135 -25.525 1.00 54.24 H new ATOM 0 HB2 PHE A 33 -1.994 14.473 -25.664 1.00 71.14 H new ATOM 0 HB3 PHE A 33 -3.205 15.033 -26.801 1.00 71.14 H new ATOM 0 HD1 PHE A 33 -5.160 16.346 -25.007 1.00 44.00 H new ATOM 0 HD2 PHE A 33 -0.901 16.404 -24.941 1.00 4.51 H new ATOM 0 HE1 PHE A 33 -5.209 18.528 -23.877 1.00 62.44 H new ATOM 0 HE2 PHE A 33 -0.947 18.585 -23.811 1.00 24.21 H new ATOM 0 HZ PHE A 33 -3.101 19.654 -23.282 1.00 31.31 H new ATOM 365 N CYS A 34 -2.607 11.903 -25.064 1.00 43.24 N ATOM 366 CA CYS A 34 -2.170 10.561 -25.429 1.00 31.11 C ATOM 367 C CYS A 34 -2.511 9.560 -24.328 1.00 50.33 C ATOM 368 O CYS A 34 -2.462 8.349 -24.540 1.00 13.44 O ATOM 369 CB CYS A 34 -0.664 10.547 -25.697 1.00 41.21 C ATOM 370 SG CYS A 34 0.351 11.030 -24.263 1.00 61.52 S ATOM 0 H CYS A 34 -2.044 12.347 -24.338 1.00 43.24 H new ATOM 0 HA CYS A 34 -2.696 10.269 -26.338 1.00 31.11 H new ATOM 0 HB2 CYS A 34 -0.372 9.546 -26.015 1.00 41.21 H new ATOM 0 HB3 CYS A 34 -0.447 11.221 -26.526 1.00 41.21 H new ATOM 0 HG CYS A 34 1.609 10.986 -24.587 1.00 61.52 H new ATOM 375 N ASN A 35 -2.856 10.077 -23.153 1.00 74.53 N ATOM 376 CA ASN A 35 -3.205 9.229 -22.019 1.00 34.10 C ATOM 377 C ASN A 35 -1.991 8.445 -21.532 1.00 23.22 C ATOM 378 O ASN A 35 -1.995 7.214 -21.529 1.00 1.33 O ATOM 379 CB ASN A 35 -4.329 8.264 -22.403 1.00 63.24 C ATOM 380 CG ASN A 35 -5.221 7.917 -21.227 1.00 41.21 C ATOM 381 OD1 ASN A 35 -6.227 8.582 -20.980 1.00 1.33 O ATOM 382 ND2 ASN A 35 -4.855 6.871 -20.495 1.00 50.32 N ATOM 0 H ASN A 35 -2.901 11.078 -22.962 1.00 74.53 H new ATOM 0 HA ASN A 35 -3.549 9.872 -21.209 1.00 34.10 H new ATOM 0 HB2 ASN A 35 -4.932 8.710 -23.194 1.00 63.24 H new ATOM 0 HB3 ASN A 35 -3.896 7.350 -22.809 1.00 63.24 H new ATOM 0 HD21 ASN A 35 -5.416 6.590 -19.691 1.00 50.32 H new ATOM 0 HD22 ASN A 35 -4.013 6.349 -20.737 1.00 50.32 H new ATOM 389 N GLU A 36 -0.953 9.167 -21.120 1.00 70.25 N ATOM 390 CA GLU A 36 0.268 8.538 -20.631 1.00 44.14 C ATOM 391 C GLU A 36 0.925 9.393 -19.551 1.00 63.23 C ATOM 392 O GLU A 36 0.798 10.617 -19.551 1.00 1.32 O ATOM 393 CB GLU A 36 1.249 8.311 -21.784 1.00 54.52 C ATOM 394 CG GLU A 36 0.838 7.188 -22.721 1.00 33.45 C ATOM 395 CD GLU A 36 2.002 6.297 -23.110 1.00 11.35 C ATOM 396 OE1 GLU A 36 2.170 5.231 -22.482 1.00 74.10 O ATOM 397 OE2 GLU A 36 2.745 6.668 -24.042 1.00 63.43 O ATOM 0 H GLU A 36 -0.934 10.187 -21.115 1.00 70.25 H new ATOM 0 HA GLU A 36 0.001 7.575 -20.196 1.00 44.14 H new ATOM 0 HB2 GLU A 36 1.344 9.234 -22.356 1.00 54.52 H new ATOM 0 HB3 GLU A 36 2.234 8.088 -21.373 1.00 54.52 H new ATOM 0 HG2 GLU A 36 0.067 6.584 -22.242 1.00 33.45 H new ATOM 0 HG3 GLU A 36 0.395 7.615 -23.621 1.00 33.45 H new ATOM 404 N ASP A 37 1.627 8.738 -18.633 1.00 1.11 N ATOM 405 CA ASP A 37 2.305 9.437 -17.547 1.00 31.31 C ATOM 406 C ASP A 37 3.781 9.645 -17.872 1.00 53.13 C ATOM 407 O ASP A 37 4.421 8.786 -18.479 1.00 54.24 O ATOM 408 CB ASP A 37 2.164 8.653 -16.241 1.00 75.11 C ATOM 409 CG ASP A 37 0.728 8.588 -15.758 1.00 21.35 C ATOM 410 OD1 ASP A 37 0.511 8.184 -14.596 1.00 32.42 O ATOM 411 OD2 ASP A 37 -0.178 8.942 -16.540 1.00 62.44 O ATOM 0 H ASP A 37 1.742 7.725 -18.619 1.00 1.11 H new ATOM 0 HA ASP A 37 1.836 10.414 -17.428 1.00 31.31 H new ATOM 0 HB2 ASP A 37 2.542 7.641 -16.385 1.00 75.11 H new ATOM 0 HB3 ASP A 37 2.782 9.118 -15.473 1.00 75.11 H new ATOM 416 N PHE A 38 4.315 10.792 -17.465 1.00 72.13 N ATOM 417 CA PHE A 38 5.715 11.114 -17.715 1.00 52.43 C ATOM 418 C PHE A 38 6.265 12.030 -16.626 1.00 12.41 C ATOM 419 O PHE A 38 5.572 12.927 -16.144 1.00 73.11 O ATOM 420 CB PHE A 38 5.870 11.781 -19.084 1.00 21.40 C ATOM 421 CG PHE A 38 5.291 10.975 -20.212 1.00 3.11 C ATOM 422 CD1 PHE A 38 5.991 9.906 -20.748 1.00 20.05 C ATOM 423 CD2 PHE A 38 4.048 11.288 -20.737 1.00 33.41 C ATOM 424 CE1 PHE A 38 5.461 9.162 -21.785 1.00 41.43 C ATOM 425 CE2 PHE A 38 3.513 10.548 -21.774 1.00 74.52 C ATOM 426 CZ PHE A 38 4.221 9.484 -22.300 1.00 13.41 C ATOM 0 H PHE A 38 3.800 11.514 -16.961 1.00 72.13 H new ATOM 0 HA PHE A 38 6.283 10.184 -17.705 1.00 52.43 H new ATOM 0 HB2 PHE A 38 5.387 12.758 -19.060 1.00 21.40 H new ATOM 0 HB3 PHE A 38 6.929 11.954 -19.277 1.00 21.40 H new ATOM 0 HD1 PHE A 38 6.962 9.651 -20.351 1.00 20.05 H new ATOM 0 HD2 PHE A 38 3.491 12.120 -20.331 1.00 33.41 H new ATOM 0 HE1 PHE A 38 6.016 8.330 -22.192 1.00 41.43 H new ATOM 0 HE2 PHE A 38 2.542 10.801 -22.173 1.00 74.52 H new ATOM 0 HZ PHE A 38 3.805 8.906 -23.112 1.00 13.41 H new ATOM 436 N CYS A 39 7.515 11.798 -16.242 1.00 24.14 N ATOM 437 CA CYS A 39 8.160 12.600 -15.209 1.00 21.22 C ATOM 438 C CYS A 39 8.001 14.090 -15.498 1.00 70.43 C ATOM 439 O CYS A 39 7.775 14.490 -16.640 1.00 74.01 O ATOM 440 CB CYS A 39 9.645 12.244 -15.110 1.00 52.01 C ATOM 441 SG CYS A 39 10.661 12.909 -16.468 1.00 53.11 S ATOM 0 H CYS A 39 8.102 11.060 -16.631 1.00 24.14 H new ATOM 0 HA CYS A 39 7.676 12.379 -14.258 1.00 21.22 H new ATOM 0 HB2 CYS A 39 10.035 12.617 -14.163 1.00 52.01 H new ATOM 0 HB3 CYS A 39 9.747 11.159 -15.092 1.00 52.01 H new ATOM 0 HG CYS A 39 11.430 11.970 -16.935 1.00 53.11 H new ATOM 446 N SER A 40 8.121 14.905 -14.456 1.00 2.51 N ATOM 447 CA SER A 40 7.987 16.351 -14.597 1.00 24.31 C ATOM 448 C SER A 40 8.895 16.875 -15.706 1.00 34.40 C ATOM 449 O SER A 40 8.472 17.669 -16.545 1.00 2.23 O ATOM 450 CB SER A 40 8.323 17.046 -13.276 1.00 42.54 C ATOM 451 OG SER A 40 9.707 16.952 -12.988 1.00 44.50 O ATOM 0 H SER A 40 8.311 14.590 -13.505 1.00 2.51 H new ATOM 0 HA SER A 40 6.953 16.572 -14.863 1.00 24.31 H new ATOM 0 HB2 SER A 40 8.030 18.094 -13.328 1.00 42.54 H new ATOM 0 HB3 SER A 40 7.749 16.594 -12.467 1.00 42.54 H new ATOM 0 HG SER A 40 9.896 17.405 -12.140 1.00 44.50 H new ATOM 457 N ASN A 41 10.145 16.423 -15.702 1.00 75.23 N ATOM 458 CA ASN A 41 11.113 16.846 -16.707 1.00 61.23 C ATOM 459 C ASN A 41 10.575 16.608 -18.115 1.00 64.21 C ATOM 460 O ASN A 41 10.952 17.301 -19.061 1.00 11.14 O ATOM 461 CB ASN A 41 12.434 16.096 -16.520 1.00 53.21 C ATOM 462 CG ASN A 41 12.848 16.010 -15.064 1.00 5.30 C ATOM 463 OD1 ASN A 41 12.459 15.087 -14.350 1.00 30.55 O ATOM 464 ND2 ASN A 41 13.643 16.976 -14.617 1.00 53.33 N ATOM 0 H ASN A 41 10.511 15.764 -15.014 1.00 75.23 H new ATOM 0 HA ASN A 41 11.288 17.914 -16.580 1.00 61.23 H new ATOM 0 HB2 ASN A 41 12.338 15.090 -16.928 1.00 53.21 H new ATOM 0 HB3 ASN A 41 13.217 16.597 -17.089 1.00 53.21 H new ATOM 0 HD21 ASN A 41 13.955 16.971 -13.646 1.00 53.33 H new ATOM 0 HD22 ASN A 41 13.941 17.722 -15.245 1.00 53.33 H new ATOM 471 N HIS A 42 9.692 15.623 -18.247 1.00 2.13 N ATOM 472 CA HIS A 42 9.101 15.294 -19.539 1.00 1.00 C ATOM 473 C HIS A 42 7.597 15.548 -19.529 1.00 12.32 C ATOM 474 O HIS A 42 6.858 14.992 -20.341 1.00 60.32 O ATOM 475 CB HIS A 42 9.381 13.834 -19.894 1.00 72.55 C ATOM 476 CG HIS A 42 10.784 13.588 -20.356 1.00 24.43 C ATOM 477 ND1 HIS A 42 11.592 12.607 -19.820 1.00 33.52 N ATOM 478 CD2 HIS A 42 11.523 14.201 -21.310 1.00 20.02 C ATOM 479 CE1 HIS A 42 12.767 12.628 -20.423 1.00 52.31 C ATOM 480 NE2 HIS A 42 12.751 13.587 -21.332 1.00 71.50 N ATOM 0 H HIS A 42 9.370 15.039 -17.475 1.00 2.13 H new ATOM 0 HA HIS A 42 9.555 15.937 -20.293 1.00 1.00 H new ATOM 0 HB2 HIS A 42 9.180 13.212 -19.022 1.00 72.55 H new ATOM 0 HB3 HIS A 42 8.690 13.520 -20.676 1.00 72.55 H new ATOM 0 HD2 HIS A 42 11.206 15.021 -21.937 1.00 20.02 H new ATOM 0 HE1 HIS A 42 13.599 11.973 -20.210 1.00 52.31 H new ATOM 0 HE2 HIS A 42 13.525 13.831 -21.950 1.00 71.50 H new ATOM 488 N ARG A 43 7.150 16.392 -18.604 1.00 23.53 N ATOM 489 CA ARG A 43 5.734 16.718 -18.487 1.00 22.53 C ATOM 490 C ARG A 43 5.210 17.335 -19.780 1.00 32.11 C ATOM 491 O ARG A 43 4.062 17.112 -20.166 1.00 73.42 O ATOM 492 CB ARG A 43 5.505 17.680 -17.320 1.00 3.10 C ATOM 493 CG ARG A 43 6.039 19.081 -17.572 1.00 62.32 C ATOM 494 CD ARG A 43 5.837 19.980 -16.363 1.00 24.04 C ATOM 495 NE ARG A 43 4.546 20.661 -16.396 1.00 51.04 N ATOM 496 CZ ARG A 43 4.253 21.718 -15.647 1.00 33.10 C ATOM 497 NH1 ARG A 43 5.154 22.212 -14.810 1.00 45.21 N ATOM 498 NH2 ARG A 43 3.055 22.283 -15.734 1.00 62.22 N ATOM 0 H ARG A 43 7.748 16.862 -17.925 1.00 23.53 H new ATOM 0 HA ARG A 43 5.188 15.794 -18.299 1.00 22.53 H new ATOM 0 HB2 ARG A 43 4.436 17.739 -17.113 1.00 3.10 H new ATOM 0 HB3 ARG A 43 5.980 17.274 -16.427 1.00 3.10 H new ATOM 0 HG2 ARG A 43 7.100 19.029 -17.815 1.00 62.32 H new ATOM 0 HG3 ARG A 43 5.535 19.513 -18.437 1.00 62.32 H new ATOM 0 HD2 ARG A 43 5.909 19.385 -15.453 1.00 24.04 H new ATOM 0 HD3 ARG A 43 6.636 20.720 -16.324 1.00 24.04 H new ATOM 0 HE ARG A 43 3.830 20.305 -17.029 1.00 51.04 H new ATOM 0 HH11 ARG A 43 6.075 21.780 -14.740 1.00 45.21 H new ATOM 0 HH12 ARG A 43 4.926 23.024 -14.236 1.00 45.21 H new ATOM 0 HH21 ARG A 43 2.359 21.905 -16.376 1.00 62.22 H new ATOM 0 HH22 ARG A 43 2.831 23.095 -15.158 1.00 62.22 H new ATOM 512 N LEU A 44 6.058 18.112 -20.444 1.00 54.24 N ATOM 513 CA LEU A 44 5.680 18.763 -21.694 1.00 62.13 C ATOM 514 C LEU A 44 5.166 17.743 -22.705 1.00 52.13 C ATOM 515 O LEU A 44 5.293 16.535 -22.505 1.00 22.01 O ATOM 516 CB LEU A 44 6.874 19.520 -22.279 1.00 30.02 C ATOM 517 CG LEU A 44 7.629 20.433 -21.312 1.00 32.54 C ATOM 518 CD1 LEU A 44 8.821 21.075 -22.004 1.00 31.31 C ATOM 519 CD2 LEU A 44 6.700 21.498 -20.748 1.00 75.31 C ATOM 0 H LEU A 44 7.011 18.307 -20.138 1.00 54.24 H new ATOM 0 HA LEU A 44 4.879 19.470 -21.479 1.00 62.13 H new ATOM 0 HB2 LEU A 44 7.577 18.792 -22.684 1.00 30.02 H new ATOM 0 HB3 LEU A 44 6.522 20.123 -23.116 1.00 30.02 H new ATOM 0 HG LEU A 44 7.999 19.827 -20.485 1.00 32.54 H new ATOM 0 HD11 LEU A 44 9.346 21.721 -21.300 1.00 31.31 H new ATOM 0 HD12 LEU A 44 9.498 20.298 -22.358 1.00 31.31 H new ATOM 0 HD13 LEU A 44 8.474 21.667 -22.851 1.00 31.31 H new ATOM 0 HD21 LEU A 44 7.255 22.138 -20.062 1.00 75.31 H new ATOM 0 HD22 LEU A 44 6.300 22.101 -21.563 1.00 75.31 H new ATOM 0 HD23 LEU A 44 5.879 21.019 -20.214 1.00 75.31 H new ATOM 531 N LYS A 45 4.586 18.237 -23.794 1.00 12.53 N ATOM 532 CA LYS A 45 4.055 17.371 -24.839 1.00 71.21 C ATOM 533 C LYS A 45 5.182 16.776 -25.677 1.00 70.03 C ATOM 534 O LYS A 45 5.363 15.560 -25.715 1.00 63.50 O ATOM 535 CB LYS A 45 3.094 18.152 -25.738 1.00 72.33 C ATOM 536 CG LYS A 45 1.644 17.723 -25.596 1.00 14.24 C ATOM 537 CD LYS A 45 0.715 18.621 -26.397 1.00 25.14 C ATOM 538 CE LYS A 45 0.885 18.405 -27.893 1.00 30.34 C ATOM 539 NZ LYS A 45 0.824 19.686 -28.649 1.00 11.24 N ATOM 0 H LYS A 45 4.472 19.234 -23.975 1.00 12.53 H new ATOM 0 HA LYS A 45 3.513 16.556 -24.360 1.00 71.21 H new ATOM 0 HB2 LYS A 45 3.174 19.214 -25.506 1.00 72.33 H new ATOM 0 HB3 LYS A 45 3.400 18.029 -26.777 1.00 72.33 H new ATOM 0 HG2 LYS A 45 1.534 16.692 -25.932 1.00 14.24 H new ATOM 0 HG3 LYS A 45 1.358 17.747 -24.545 1.00 14.24 H new ATOM 0 HD2 LYS A 45 -0.319 18.421 -26.115 1.00 25.14 H new ATOM 0 HD3 LYS A 45 0.916 19.664 -26.154 1.00 25.14 H new ATOM 0 HE2 LYS A 45 1.841 17.916 -28.083 1.00 30.34 H new ATOM 0 HE3 LYS A 45 0.106 17.733 -28.254 1.00 30.34 H new ATOM 0 HZ1 LYS A 45 0.944 19.496 -29.664 1.00 11.24 H new ATOM 0 HZ2 LYS A 45 -0.098 20.140 -28.488 1.00 11.24 H new ATOM 0 HZ3 LYS A 45 1.583 20.318 -28.323 1.00 11.24 H new ATOM 553 N GLU A 46 5.937 17.642 -26.346 1.00 54.22 N ATOM 554 CA GLU A 46 7.046 17.201 -27.183 1.00 23.32 C ATOM 555 C GLU A 46 8.018 16.336 -26.385 1.00 63.25 C ATOM 556 O GLU A 46 8.676 15.453 -26.936 1.00 75.54 O ATOM 557 CB GLU A 46 7.783 18.407 -27.770 1.00 31.34 C ATOM 558 CG GLU A 46 8.652 19.139 -26.761 1.00 12.01 C ATOM 559 CD GLU A 46 9.143 20.477 -27.277 1.00 44.33 C ATOM 560 OE1 GLU A 46 9.095 21.463 -26.513 1.00 11.15 O ATOM 561 OE2 GLU A 46 9.577 20.538 -28.447 1.00 0.20 O ATOM 0 H GLU A 46 5.801 18.653 -26.324 1.00 54.22 H new ATOM 0 HA GLU A 46 6.638 16.603 -27.998 1.00 23.32 H new ATOM 0 HB2 GLU A 46 8.407 18.073 -28.599 1.00 31.34 H new ATOM 0 HB3 GLU A 46 7.053 19.104 -28.181 1.00 31.34 H new ATOM 0 HG2 GLU A 46 8.085 19.294 -25.843 1.00 12.01 H new ATOM 0 HG3 GLU A 46 9.509 18.516 -26.505 1.00 12.01 H new ATOM 568 N ASP A 47 8.104 16.597 -25.086 1.00 11.12 N ATOM 569 CA ASP A 47 8.995 15.843 -24.211 1.00 53.14 C ATOM 570 C ASP A 47 8.804 14.342 -24.405 1.00 13.01 C ATOM 571 O ASP A 47 9.763 13.610 -24.652 1.00 52.33 O ATOM 572 CB ASP A 47 8.746 16.217 -22.749 1.00 50.24 C ATOM 573 CG ASP A 47 9.597 17.388 -22.298 1.00 62.15 C ATOM 574 OD1 ASP A 47 10.618 17.669 -22.961 1.00 31.44 O ATOM 575 OD2 ASP A 47 9.243 18.023 -21.283 1.00 1.01 O ATOM 0 H ASP A 47 7.568 17.325 -24.615 1.00 11.12 H new ATOM 0 HA ASP A 47 10.022 16.097 -24.473 1.00 53.14 H new ATOM 0 HB2 ASP A 47 7.693 16.464 -22.614 1.00 50.24 H new ATOM 0 HB3 ASP A 47 8.955 15.355 -22.116 1.00 50.24 H new ATOM 580 N HIS A 48 7.559 13.889 -24.289 1.00 43.24 N ATOM 581 CA HIS A 48 7.242 12.475 -24.451 1.00 63.31 C ATOM 582 C HIS A 48 6.767 12.183 -25.871 1.00 40.44 C ATOM 583 O HIS A 48 6.109 11.173 -26.122 1.00 11.02 O ATOM 584 CB HIS A 48 6.171 12.052 -23.446 1.00 11.25 C ATOM 585 CG HIS A 48 4.866 12.766 -23.625 1.00 25.02 C ATOM 586 ND1 HIS A 48 4.481 13.836 -22.845 1.00 72.02 N ATOM 587 CD2 HIS A 48 3.857 12.559 -24.502 1.00 61.35 C ATOM 588 CE1 HIS A 48 3.290 14.255 -23.234 1.00 71.24 C ATOM 589 NE2 HIS A 48 2.889 13.497 -24.239 1.00 64.31 N ATOM 0 H HIS A 48 6.754 14.481 -24.084 1.00 43.24 H new ATOM 0 HA HIS A 48 8.150 11.902 -24.266 1.00 63.31 H new ATOM 0 HB2 HIS A 48 6.004 10.979 -23.536 1.00 11.25 H new ATOM 0 HB3 HIS A 48 6.540 12.234 -22.436 1.00 11.25 H new ATOM 0 HD2 HIS A 48 3.820 11.797 -25.267 1.00 61.35 H new ATOM 0 HE1 HIS A 48 2.738 15.077 -22.804 1.00 71.24 H new ATOM 0 HE2 HIS A 48 2.005 13.593 -24.738 1.00 64.31 H new ATOM 597 N HIS A 49 7.104 13.075 -26.798 1.00 11.23 N ATOM 598 CA HIS A 49 6.711 12.914 -28.193 1.00 62.41 C ATOM 599 C HIS A 49 5.223 12.598 -28.306 1.00 13.24 C ATOM 600 O HIS A 49 4.835 11.582 -28.882 1.00 34.51 O ATOM 601 CB HIS A 49 7.531 11.803 -28.850 1.00 71.32 C ATOM 602 CG HIS A 49 9.005 12.068 -28.853 1.00 20.41 C ATOM 603 ND1 HIS A 49 9.940 11.882 -27.892 1.00 60.11 N flip ATOM 604 CD2 HIS A 49 9.674 12.589 -29.940 1.00 34.34 C flip ATOM 605 CE1 HIS A 49 11.144 12.289 -28.411 1.00 73.41 C flip ATOM 606 NE2 HIS A 49 10.957 12.711 -29.648 1.00 21.25 N flip ATOM 0 H HIS A 49 7.648 13.916 -26.608 1.00 11.23 H new ATOM 0 HA HIS A 49 6.905 13.854 -28.710 1.00 62.41 H new ATOM 0 HB2 HIS A 49 7.340 10.865 -28.329 1.00 71.32 H new ATOM 0 HB3 HIS A 49 7.192 11.671 -29.877 1.00 71.32 H new ATOM 0 HD1 HIS A 49 9.780 11.509 -26.956 1.00 60.11 H new ATOM 0 HD2 HIS A 49 9.220 12.856 -30.883 1.00 34.34 H new ATOM 0 HE1 HIS A 49 12.091 12.267 -27.892 1.00 73.41 H new ATOM 614 N CYS A 50 4.393 13.476 -27.751 1.00 24.22 N ATOM 615 CA CYS A 50 2.948 13.291 -27.787 1.00 53.22 C ATOM 616 C CYS A 50 2.467 13.038 -29.213 1.00 64.23 C ATOM 617 O CYS A 50 2.847 13.750 -30.143 1.00 0.22 O ATOM 618 CB CYS A 50 2.241 14.519 -27.210 1.00 0.21 C ATOM 619 SG CYS A 50 0.515 14.218 -26.712 1.00 11.13 S ATOM 0 H CYS A 50 4.698 14.323 -27.271 1.00 24.22 H new ATOM 0 HA CYS A 50 2.704 12.420 -27.179 1.00 53.22 H new ATOM 0 HB2 CYS A 50 2.801 14.874 -26.345 1.00 0.21 H new ATOM 0 HB3 CYS A 50 2.260 15.318 -27.952 1.00 0.21 H new ATOM 0 HG CYS A 50 -0.120 15.350 -26.640 1.00 11.13 H new