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 : no HD1:sc= 0 X(o=0,f=-0.0026) USER MOD Set 2.1: A 30 HIS : no HD1:sc= -0.342 X(o=-0.51,f=-0.16) USER MOD Set 2.2: A 35 ASN : amide:sc= -0.166 K(o=-0.51,f=-1.1) USER MOD Set 3.1: A 31 CYS SG : rot -58:sc= 0.244 USER MOD Set 3.2: A 34 CYS SG : rot -145:sc= -0.465 USER MOD Set 3.3: A 48 HIS : no HD1:sc= -2.41 K(o=-3.2,f=-6) USER MOD Set 3.4: A 50 CYS SG : rot -120:sc= -0.54 USER MOD Set 4.1: A 18 CYS SG : rot 178:sc= 0.26 USER MOD Set 4.2: A 21 CYS SG : rot 180:sc= -0.261 USER MOD Set 4.3: A 23 GLN : amide:sc= 0 K(o=-0.91,f=-1.8) USER MOD Set 4.4: A 39 CYS SG : rot -132:sc= -0.267 USER MOD Set 4.5: A 42 HIS : no HD1:sc= -0.642 X(o=-0.91,f=-0.96) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -0.128 K(o=-0.13,f=-2.1) 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= -0.127 X(o=-0.13,f=-0.033) USER MOD Single : A 45 LYS NZ :NH3+ -111:sc= 1.44 (180deg=-0.491) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 2.639 6.828 -7.909 1.00 34.41 N ATOM 66 CA GLY A 15 3.733 7.240 -8.769 1.00 35.12 C ATOM 67 C GLY A 15 3.755 6.483 -10.082 1.00 32.12 C ATOM 68 O GLY A 15 3.812 5.253 -10.098 1.00 13.13 O ATOM 0 HA2 GLY A 15 3.650 8.308 -8.970 1.00 35.12 H new ATOM 0 HA3 GLY A 15 4.678 7.086 -8.248 1.00 35.12 H new ATOM 72 N LYS A 16 3.708 7.218 -11.188 1.00 3.14 N ATOM 73 CA LYS A 16 3.723 6.610 -12.513 1.00 30.24 C ATOM 74 C LYS A 16 5.093 6.762 -13.166 1.00 53.32 C ATOM 75 O LYS A 16 5.702 7.831 -13.112 1.00 50.21 O ATOM 76 CB LYS A 16 2.649 7.244 -13.400 1.00 4.34 C ATOM 77 CG LYS A 16 1.592 6.262 -13.873 1.00 23.44 C ATOM 78 CD LYS A 16 0.406 6.219 -12.924 1.00 23.23 C ATOM 79 CE LYS A 16 -0.873 6.673 -13.610 1.00 31.24 C ATOM 80 NZ LYS A 16 -2.065 5.938 -13.103 1.00 20.03 N ATOM 0 H LYS A 16 3.659 8.237 -11.193 1.00 3.14 H new ATOM 0 HA LYS A 16 3.510 5.547 -12.400 1.00 30.24 H new ATOM 0 HB2 LYS A 16 2.164 8.049 -12.849 1.00 4.34 H new ATOM 0 HB3 LYS A 16 3.128 7.696 -14.269 1.00 4.34 H new ATOM 0 HG2 LYS A 16 1.252 6.544 -14.869 1.00 23.44 H new ATOM 0 HG3 LYS A 16 2.029 5.267 -13.955 1.00 23.44 H new ATOM 0 HD2 LYS A 16 0.277 5.205 -12.546 1.00 23.23 H new ATOM 0 HD3 LYS A 16 0.604 6.857 -12.063 1.00 23.23 H new ATOM 0 HE2 LYS A 16 -1.011 7.742 -13.451 1.00 31.24 H new ATOM 0 HE3 LYS A 16 -0.782 6.520 -14.685 1.00 31.24 H new ATOM 0 HZ1 LYS A 16 -2.917 6.276 -13.595 1.00 20.03 H new ATOM 0 HZ2 LYS A 16 -1.945 4.920 -13.278 1.00 20.03 H new ATOM 0 HZ3 LYS A 16 -2.167 6.104 -12.081 1.00 20.03 H new ATOM 94 N HIS A 17 5.571 5.687 -13.785 1.00 4.43 N ATOM 95 CA HIS A 17 6.869 5.703 -14.451 1.00 11.01 C ATOM 96 C HIS A 17 6.740 6.227 -15.878 1.00 65.52 C ATOM 97 O HIS A 17 5.829 5.843 -16.612 1.00 14.14 O ATOM 98 CB HIS A 17 7.477 4.300 -14.463 1.00 13.15 C ATOM 99 CG HIS A 17 7.348 3.581 -13.155 1.00 74.54 C ATOM 100 ND1 HIS A 17 6.169 3.009 -12.724 1.00 62.22 N ATOM 101 CD2 HIS A 17 8.258 3.340 -12.184 1.00 25.24 C ATOM 102 CE1 HIS A 17 6.360 2.449 -11.543 1.00 3.20 C ATOM 103 NE2 HIS A 17 7.620 2.635 -11.193 1.00 1.44 N ATOM 0 H HIS A 17 5.080 4.795 -13.839 1.00 4.43 H new ATOM 0 HA HIS A 17 7.527 6.371 -13.895 1.00 11.01 H new ATOM 0 HB2 HIS A 17 6.994 3.710 -15.242 1.00 13.15 H new ATOM 0 HB3 HIS A 17 8.532 4.372 -14.726 1.00 13.15 H new ATOM 0 HD1 HIS A 17 5.287 3.017 -13.237 1.00 62.22 H new ATOM 0 HD2 HIS A 17 9.294 3.645 -12.187 1.00 25.24 H new ATOM 0 HE1 HIS A 17 5.613 1.928 -10.962 1.00 3.20 H new ATOM 111 N CYS A 18 7.659 7.105 -16.266 1.00 11.11 N ATOM 112 CA CYS A 18 7.649 7.683 -17.604 1.00 75.34 C ATOM 113 C CYS A 18 7.567 6.591 -18.667 1.00 75.13 C ATOM 114 O CYS A 18 8.164 5.525 -18.524 1.00 33.52 O ATOM 115 CB CYS A 18 8.902 8.532 -17.826 1.00 14.23 C ATOM 116 SG CYS A 18 8.828 9.595 -19.304 1.00 20.24 S ATOM 0 H CYS A 18 8.421 7.432 -15.672 1.00 11.11 H new ATOM 0 HA CYS A 18 6.768 8.319 -17.691 1.00 75.34 H new ATOM 0 HB2 CYS A 18 9.063 9.158 -16.949 1.00 14.23 H new ATOM 0 HB3 CYS A 18 9.765 7.872 -17.909 1.00 14.23 H new ATOM 0 HG CYS A 18 9.911 10.310 -19.379 1.00 20.24 H new ATOM 121 N ALA A 19 6.823 6.866 -19.734 1.00 32.11 N ATOM 122 CA ALA A 19 6.664 5.909 -20.822 1.00 22.01 C ATOM 123 C ALA A 19 7.674 6.170 -21.934 1.00 42.12 C ATOM 124 O ALA A 19 7.500 5.714 -23.064 1.00 74.52 O ATOM 125 CB ALA A 19 5.246 5.964 -21.371 1.00 21.25 C ATOM 0 H ALA A 19 6.321 7.744 -19.868 1.00 32.11 H new ATOM 0 HA ALA A 19 6.849 4.911 -20.425 1.00 22.01 H new ATOM 0 HB1 ALA A 19 5.142 5.244 -22.183 1.00 21.25 H new ATOM 0 HB2 ALA A 19 4.539 5.721 -20.578 1.00 21.25 H new ATOM 0 HB3 ALA A 19 5.040 6.966 -21.746 1.00 21.25 H new ATOM 131 N TYR A 20 8.730 6.907 -21.607 1.00 53.22 N ATOM 132 CA TYR A 20 9.766 7.232 -22.580 1.00 23.21 C ATOM 133 C TYR A 20 11.154 6.951 -22.011 1.00 50.52 C ATOM 134 O TYR A 20 12.028 6.429 -22.704 1.00 10.13 O ATOM 135 CB TYR A 20 9.661 8.699 -22.998 1.00 42.31 C ATOM 136 CG TYR A 20 10.338 9.004 -24.315 1.00 63.43 C ATOM 137 CD1 TYR A 20 11.656 9.441 -24.357 1.00 24.21 C ATOM 138 CD2 TYR A 20 9.660 8.853 -25.519 1.00 31.24 C ATOM 139 CE1 TYR A 20 12.279 9.721 -25.558 1.00 75.41 C ATOM 140 CE2 TYR A 20 10.275 9.129 -26.725 1.00 34.14 C ATOM 141 CZ TYR A 20 11.584 9.563 -26.739 1.00 73.11 C ATOM 142 OH TYR A 20 12.200 9.839 -27.938 1.00 4.32 O ATOM 0 H TYR A 20 8.891 7.290 -20.676 1.00 53.22 H new ATOM 0 HA TYR A 20 9.617 6.601 -23.456 1.00 23.21 H new ATOM 0 HB2 TYR A 20 8.608 8.973 -23.068 1.00 42.31 H new ATOM 0 HB3 TYR A 20 10.102 9.322 -22.220 1.00 42.31 H new ATOM 0 HD1 TYR A 20 12.204 9.564 -23.434 1.00 24.21 H new ATOM 0 HD2 TYR A 20 8.635 8.514 -25.512 1.00 31.24 H new ATOM 0 HE1 TYR A 20 13.304 10.061 -25.572 1.00 75.41 H new ATOM 0 HE2 TYR A 20 9.734 9.006 -27.651 1.00 34.14 H new ATOM 0 HH TYR A 20 11.573 9.676 -28.673 1.00 4.32 H new ATOM 152 N CYS A 21 11.349 7.302 -20.744 1.00 51.14 N ATOM 153 CA CYS A 21 12.629 7.089 -20.080 1.00 11.32 C ATOM 154 C CYS A 21 12.485 6.101 -18.926 1.00 61.22 C ATOM 155 O CYS A 21 13.471 5.537 -18.452 1.00 3.02 O ATOM 156 CB CYS A 21 13.185 8.417 -19.562 1.00 2.11 C ATOM 157 SG CYS A 21 12.399 9.005 -18.027 1.00 61.41 S ATOM 0 H CYS A 21 10.636 7.735 -20.157 1.00 51.14 H new ATOM 0 HA CYS A 21 13.323 6.671 -20.809 1.00 11.32 H new ATOM 0 HB2 CYS A 21 14.256 8.308 -19.390 1.00 2.11 H new ATOM 0 HB3 CYS A 21 13.062 9.176 -20.334 1.00 2.11 H new ATOM 0 HG CYS A 21 12.937 10.133 -17.668 1.00 61.41 H new ATOM 162 N ARG A 22 11.250 5.896 -18.480 1.00 50.03 N ATOM 163 CA ARG A 22 10.977 4.977 -17.382 1.00 72.22 C ATOM 164 C ARG A 22 11.573 5.496 -16.077 1.00 44.13 C ATOM 165 O ARG A 22 12.467 4.875 -15.503 1.00 4.52 O ATOM 166 CB ARG A 22 11.541 3.590 -17.697 1.00 42.22 C ATOM 167 CG ARG A 22 11.259 3.126 -19.117 1.00 4.12 C ATOM 168 CD ARG A 22 10.649 1.734 -19.137 1.00 34.42 C ATOM 169 NE ARG A 22 10.777 1.098 -20.445 1.00 43.24 N ATOM 170 CZ ARG A 22 11.927 0.643 -20.932 1.00 12.25 C ATOM 171 NH1 ARG A 22 13.041 0.753 -20.221 1.00 34.42 N ATOM 172 NH2 ARG A 22 11.963 0.077 -22.131 1.00 24.20 N ATOM 0 H ARG A 22 10.423 6.354 -18.862 1.00 50.03 H new ATOM 0 HA ARG A 22 9.896 4.904 -17.263 1.00 72.22 H new ATOM 0 HB2 ARG A 22 12.619 3.600 -17.534 1.00 42.22 H new ATOM 0 HB3 ARG A 22 11.119 2.868 -16.997 1.00 42.22 H new ATOM 0 HG2 ARG A 22 10.582 3.828 -19.603 1.00 4.12 H new ATOM 0 HG3 ARG A 22 12.185 3.127 -19.692 1.00 4.12 H new ATOM 0 HD2 ARG A 22 11.136 1.114 -18.384 1.00 34.42 H new ATOM 0 HD3 ARG A 22 9.595 1.796 -18.866 1.00 34.42 H new ATOM 0 HE ARG A 22 9.938 0.997 -21.016 1.00 43.24 H new ATOM 0 HH11 ARG A 22 13.016 1.187 -19.298 1.00 34.42 H new ATOM 0 HH12 ARG A 22 13.922 0.403 -20.597 1.00 34.42 H new ATOM 0 HH21 ARG A 22 11.108 -0.009 -22.680 1.00 24.20 H new ATOM 0 HH22 ARG A 22 12.846 -0.272 -22.504 1.00 24.20 H new ATOM 186 N GLN A 23 11.072 6.638 -15.617 1.00 24.24 N ATOM 187 CA GLN A 23 11.557 7.240 -14.381 1.00 1.54 C ATOM 188 C GLN A 23 10.435 7.355 -13.354 1.00 71.30 C ATOM 189 O GLN A 23 9.466 8.087 -13.557 1.00 13.20 O ATOM 190 CB GLN A 23 12.151 8.622 -14.661 1.00 13.23 C ATOM 191 CG GLN A 23 12.455 9.420 -13.403 1.00 31.01 C ATOM 192 CD GLN A 23 13.045 10.783 -13.705 1.00 52.41 C ATOM 193 OE1 GLN A 23 13.515 11.037 -14.814 1.00 43.04 O ATOM 194 NE2 GLN A 23 13.023 11.670 -12.717 1.00 53.42 N ATOM 0 H GLN A 23 10.332 7.164 -16.081 1.00 24.24 H new ATOM 0 HA GLN A 23 12.334 6.594 -13.973 1.00 1.54 H new ATOM 0 HB2 GLN A 23 13.069 8.504 -15.237 1.00 13.23 H new ATOM 0 HB3 GLN A 23 11.456 9.188 -15.281 1.00 13.23 H new ATOM 0 HG2 GLN A 23 11.539 9.545 -12.826 1.00 31.01 H new ATOM 0 HG3 GLN A 23 13.150 8.857 -12.780 1.00 31.01 H new ATOM 0 HE21 GLN A 23 12.624 11.417 -11.813 1.00 53.42 H new ATOM 0 HE22 GLN A 23 13.406 12.604 -12.862 1.00 53.42 H new ATOM 203 N LEU A 24 10.572 6.626 -12.252 1.00 31.02 N ATOM 204 CA LEU A 24 9.569 6.645 -11.193 1.00 21.05 C ATOM 205 C LEU A 24 9.417 8.047 -10.612 1.00 10.22 C ATOM 206 O LEU A 24 10.311 8.547 -9.929 1.00 51.50 O ATOM 207 CB LEU A 24 9.950 5.661 -10.085 1.00 74.42 C ATOM 208 CG LEU A 24 8.820 5.237 -9.146 1.00 54.11 C ATOM 209 CD1 LEU A 24 9.177 3.944 -8.430 1.00 4.35 C ATOM 210 CD2 LEU A 24 8.519 6.340 -8.142 1.00 2.22 C ATOM 0 H LEU A 24 11.368 6.015 -12.068 1.00 31.02 H new ATOM 0 HA LEU A 24 8.614 6.345 -11.625 1.00 21.05 H new ATOM 0 HB2 LEU A 24 10.365 4.766 -10.548 1.00 74.42 H new ATOM 0 HB3 LEU A 24 10.744 6.108 -9.487 1.00 74.42 H new ATOM 0 HG LEU A 24 7.925 5.062 -9.742 1.00 54.11 H new ATOM 0 HD11 LEU A 24 8.361 3.658 -7.766 1.00 4.35 H new ATOM 0 HD12 LEU A 24 9.341 3.155 -9.164 1.00 4.35 H new ATOM 0 HD13 LEU A 24 10.085 4.091 -7.846 1.00 4.35 H new ATOM 0 HD21 LEU A 24 7.712 6.021 -7.482 1.00 2.22 H new ATOM 0 HD22 LEU A 24 9.411 6.547 -7.551 1.00 2.22 H new ATOM 0 HD23 LEU A 24 8.218 7.243 -8.673 1.00 2.22 H new ATOM 222 N ASP A 25 8.279 8.675 -10.886 1.00 12.01 N ATOM 223 CA ASP A 25 8.008 10.019 -10.388 1.00 74.40 C ATOM 224 C ASP A 25 6.777 10.026 -9.487 1.00 12.02 C ATOM 225 O ASP A 25 5.926 9.140 -9.573 1.00 1.20 O ATOM 226 CB ASP A 25 7.807 10.987 -11.555 1.00 13.03 C ATOM 227 CG ASP A 25 9.011 11.880 -11.780 1.00 12.34 C ATOM 228 OD1 ASP A 25 8.830 12.997 -12.309 1.00 22.32 O ATOM 229 OD2 ASP A 25 10.134 11.463 -11.427 1.00 70.41 O ATOM 0 H ASP A 25 7.529 8.275 -11.450 1.00 12.01 H new ATOM 0 HA ASP A 25 8.867 10.343 -9.801 1.00 74.40 H new ATOM 0 HB2 ASP A 25 7.604 10.419 -12.463 1.00 13.03 H new ATOM 0 HB3 ASP A 25 6.930 11.606 -11.363 1.00 13.03 H new ATOM 234 N PHE A 26 6.689 11.031 -8.622 1.00 22.02 N ATOM 235 CA PHE A 26 5.563 11.153 -7.703 1.00 25.32 C ATOM 236 C PHE A 26 4.399 11.884 -8.363 1.00 53.44 C ATOM 237 O PHE A 26 3.236 11.528 -8.168 1.00 51.13 O ATOM 238 CB PHE A 26 5.991 11.893 -6.434 1.00 25.32 C ATOM 239 CG PHE A 26 7.278 11.385 -5.849 1.00 22.22 C ATOM 240 CD1 PHE A 26 8.497 11.854 -6.311 1.00 24.20 C ATOM 241 CD2 PHE A 26 7.269 10.439 -4.836 1.00 73.04 C ATOM 242 CE1 PHE A 26 9.683 11.387 -5.775 1.00 12.41 C ATOM 243 CE2 PHE A 26 8.451 9.969 -4.296 1.00 41.21 C ATOM 244 CZ PHE A 26 9.660 10.445 -4.765 1.00 73.15 C ATOM 0 H PHE A 26 7.384 11.773 -8.538 1.00 22.02 H new ATOM 0 HA PHE A 26 5.234 10.149 -7.436 1.00 25.32 H new ATOM 0 HB2 PHE A 26 6.098 12.954 -6.660 1.00 25.32 H new ATOM 0 HB3 PHE A 26 5.202 11.804 -5.687 1.00 25.32 H new ATOM 0 HD1 PHE A 26 8.521 12.593 -7.099 1.00 24.20 H new ATOM 0 HD2 PHE A 26 6.327 10.065 -4.464 1.00 73.04 H new ATOM 0 HE1 PHE A 26 10.627 11.759 -6.146 1.00 12.41 H new ATOM 0 HE2 PHE A 26 8.430 9.230 -3.508 1.00 41.21 H new ATOM 0 HZ PHE A 26 10.585 10.081 -4.343 1.00 73.15 H new ATOM 254 N LEU A 27 4.719 12.909 -9.145 1.00 41.43 N ATOM 255 CA LEU A 27 3.700 13.693 -9.835 1.00 43.03 C ATOM 256 C LEU A 27 3.758 13.456 -11.341 1.00 32.30 C ATOM 257 O LEU A 27 4.340 14.235 -12.095 1.00 41.33 O ATOM 258 CB LEU A 27 3.883 15.182 -9.535 1.00 24.32 C ATOM 259 CG LEU A 27 5.327 15.685 -9.492 1.00 54.33 C ATOM 260 CD1 LEU A 27 5.441 17.037 -10.180 1.00 33.01 C ATOM 261 CD2 LEU A 27 5.819 15.773 -8.055 1.00 72.31 C ATOM 0 H LEU A 27 5.676 13.217 -9.317 1.00 41.43 H new ATOM 0 HA LEU A 27 2.723 13.373 -9.472 1.00 43.03 H new ATOM 0 HB2 LEU A 27 3.343 15.753 -10.290 1.00 24.32 H new ATOM 0 HB3 LEU A 27 3.415 15.399 -8.575 1.00 24.32 H new ATOM 0 HG LEU A 27 5.956 14.973 -10.027 1.00 54.33 H new ATOM 0 HD11 LEU A 27 6.475 17.380 -10.140 1.00 33.01 H new ATOM 0 HD12 LEU A 27 5.130 16.943 -11.220 1.00 33.01 H new ATOM 0 HD13 LEU A 27 4.800 17.758 -9.673 1.00 33.01 H new ATOM 0 HD21 LEU A 27 6.848 16.133 -8.044 1.00 72.31 H new ATOM 0 HD22 LEU A 27 5.187 16.463 -7.496 1.00 72.31 H new ATOM 0 HD23 LEU A 27 5.775 14.786 -7.594 1.00 72.31 H new ATOM 273 N PRO A 28 3.138 12.355 -11.791 1.00 31.42 N ATOM 274 CA PRO A 28 3.102 11.990 -13.210 1.00 40.53 C ATOM 275 C PRO A 28 2.229 12.935 -14.029 1.00 42.33 C ATOM 276 O PRO A 28 1.082 13.204 -13.671 1.00 62.04 O ATOM 277 CB PRO A 28 2.502 10.582 -13.200 1.00 42.22 C ATOM 278 CG PRO A 28 1.699 10.522 -11.947 1.00 73.32 C ATOM 279 CD PRO A 28 2.424 11.381 -10.948 1.00 72.44 C ATOM 0 HA PRO A 28 4.089 12.044 -13.670 1.00 40.53 H new ATOM 0 HB2 PRO A 28 1.879 10.411 -14.078 1.00 42.22 H new ATOM 0 HB3 PRO A 28 3.281 9.820 -13.208 1.00 42.22 H new ATOM 0 HG2 PRO A 28 0.686 10.889 -12.115 1.00 73.32 H new ATOM 0 HG3 PRO A 28 1.611 9.496 -11.589 1.00 73.32 H new ATOM 0 HD2 PRO A 28 1.732 11.872 -10.264 1.00 72.44 H new ATOM 0 HD3 PRO A 28 3.113 10.795 -10.339 1.00 72.44 H new ATOM 287 N PHE A 29 2.779 13.437 -15.130 1.00 62.53 N ATOM 288 CA PHE A 29 2.050 14.352 -16.000 1.00 44.32 C ATOM 289 C PHE A 29 1.154 13.586 -16.968 1.00 72.50 C ATOM 290 O PHE A 29 1.638 12.870 -17.846 1.00 35.24 O ATOM 291 CB PHE A 29 3.027 15.233 -16.781 1.00 43.45 C ATOM 292 CG PHE A 29 3.438 16.474 -16.042 1.00 3.51 C ATOM 293 CD1 PHE A 29 2.780 17.675 -16.256 1.00 71.41 C ATOM 294 CD2 PHE A 29 4.483 16.441 -15.133 1.00 24.12 C ATOM 295 CE1 PHE A 29 3.155 18.818 -15.577 1.00 3.40 C ATOM 296 CE2 PHE A 29 4.863 17.581 -14.450 1.00 51.35 C ATOM 297 CZ PHE A 29 4.199 18.772 -14.674 1.00 30.23 C ATOM 0 H PHE A 29 3.727 13.225 -15.441 1.00 62.53 H new ATOM 0 HA PHE A 29 1.421 14.984 -15.374 1.00 44.32 H new ATOM 0 HB2 PHE A 29 3.917 14.651 -17.020 1.00 43.45 H new ATOM 0 HB3 PHE A 29 2.569 15.519 -17.728 1.00 43.45 H new ATOM 0 HD1 PHE A 29 1.964 17.718 -16.962 1.00 71.41 H new ATOM 0 HD2 PHE A 29 5.007 15.513 -14.956 1.00 24.12 H new ATOM 0 HE1 PHE A 29 2.632 19.747 -15.752 1.00 3.40 H new ATOM 0 HE2 PHE A 29 5.678 17.541 -13.742 1.00 51.35 H new ATOM 0 HZ PHE A 29 4.496 19.665 -14.144 1.00 30.23 H new ATOM 307 N HIS A 30 -0.156 13.740 -16.801 1.00 2.20 N ATOM 308 CA HIS A 30 -1.121 13.063 -17.659 1.00 72.22 C ATOM 309 C HIS A 30 -1.425 13.897 -18.900 1.00 1.52 C ATOM 310 O HIS A 30 -1.889 15.034 -18.798 1.00 65.32 O ATOM 311 CB HIS A 30 -2.412 12.784 -16.889 1.00 74.03 C ATOM 312 CG HIS A 30 -3.511 12.229 -17.743 1.00 22.32 C ATOM 313 ND1 HIS A 30 -3.793 10.881 -17.823 1.00 55.52 N ATOM 314 CD2 HIS A 30 -4.400 12.847 -18.555 1.00 3.22 C ATOM 315 CE1 HIS A 30 -4.808 10.695 -18.649 1.00 44.21 C ATOM 316 NE2 HIS A 30 -5.194 11.872 -19.106 1.00 52.53 N ATOM 0 H HIS A 30 -0.573 14.328 -16.079 1.00 2.20 H new ATOM 0 HA HIS A 30 -0.685 12.116 -17.978 1.00 72.22 H new ATOM 0 HB2 HIS A 30 -2.200 12.082 -16.083 1.00 74.03 H new ATOM 0 HB3 HIS A 30 -2.755 13.708 -16.425 1.00 74.03 H new ATOM 0 HD2 HIS A 30 -4.471 13.909 -18.736 1.00 3.22 H new ATOM 0 HE1 HIS A 30 -5.247 9.742 -18.906 1.00 44.21 H new ATOM 0 HE2 HIS A 30 -5.958 12.031 -19.762 1.00 52.53 H new ATOM 324 N CYS A 31 -1.160 13.327 -20.070 1.00 43.02 N ATOM 325 CA CYS A 31 -1.403 14.018 -21.331 1.00 30.12 C ATOM 326 C CYS A 31 -2.847 13.826 -21.786 1.00 43.04 C ATOM 327 O CYS A 31 -3.350 12.704 -21.833 1.00 20.43 O ATOM 328 CB CYS A 31 -0.444 13.508 -22.409 1.00 14.51 C ATOM 329 SG CYS A 31 0.138 14.798 -23.556 1.00 12.52 S ATOM 0 H CYS A 31 -0.776 12.387 -20.172 1.00 43.02 H new ATOM 0 HA CYS A 31 -1.229 15.082 -21.174 1.00 30.12 H new ATOM 0 HB2 CYS A 31 0.419 13.050 -21.926 1.00 14.51 H new ATOM 0 HB3 CYS A 31 -0.941 12.725 -22.982 1.00 14.51 H new ATOM 0 HG CYS A 31 -0.882 15.347 -24.145 1.00 12.52 H new ATOM 334 N SER A 32 -3.507 14.930 -22.122 1.00 70.31 N ATOM 335 CA SER A 32 -4.894 14.884 -22.571 1.00 2.12 C ATOM 336 C SER A 32 -4.970 14.797 -24.092 1.00 41.11 C ATOM 337 O SER A 32 -6.001 15.103 -24.692 1.00 64.11 O ATOM 338 CB SER A 32 -5.651 16.120 -22.081 1.00 34.42 C ATOM 339 OG SER A 32 -7.006 15.810 -21.803 1.00 11.20 O ATOM 0 H SER A 32 -3.104 15.867 -22.092 1.00 70.31 H new ATOM 0 HA SER A 32 -5.357 13.992 -22.150 1.00 2.12 H new ATOM 0 HB2 SER A 32 -5.172 16.511 -21.183 1.00 34.42 H new ATOM 0 HB3 SER A 32 -5.601 16.904 -22.836 1.00 34.42 H new ATOM 0 HG SER A 32 -7.468 16.615 -21.490 1.00 11.20 H new ATOM 345 N PHE A 33 -3.871 14.378 -24.710 1.00 63.22 N ATOM 346 CA PHE A 33 -3.811 14.251 -26.162 1.00 30.13 C ATOM 347 C PHE A 33 -3.548 12.805 -26.571 1.00 22.32 C ATOM 348 O PHE A 33 -4.221 12.263 -27.448 1.00 40.23 O ATOM 349 CB PHE A 33 -2.720 15.160 -26.730 1.00 5.32 C ATOM 350 CG PHE A 33 -2.681 16.520 -26.093 1.00 42.23 C ATOM 351 CD1 PHE A 33 -3.853 17.212 -25.834 1.00 71.12 C ATOM 352 CD2 PHE A 33 -1.472 17.107 -25.753 1.00 74.55 C ATOM 353 CE1 PHE A 33 -3.820 18.464 -25.249 1.00 71.33 C ATOM 354 CE2 PHE A 33 -1.433 18.358 -25.168 1.00 31.01 C ATOM 355 CZ PHE A 33 -2.609 19.037 -24.915 1.00 22.14 C ATOM 0 H PHE A 33 -3.010 14.121 -24.228 1.00 63.22 H new ATOM 0 HA PHE A 33 -4.776 14.555 -26.568 1.00 30.13 H new ATOM 0 HB2 PHE A 33 -1.751 14.678 -26.598 1.00 5.32 H new ATOM 0 HB3 PHE A 33 -2.876 15.274 -27.803 1.00 5.32 H new ATOM 0 HD1 PHE A 33 -4.803 16.768 -26.092 1.00 71.12 H new ATOM 0 HD2 PHE A 33 -0.550 16.580 -25.948 1.00 74.55 H new ATOM 0 HE1 PHE A 33 -4.741 18.994 -25.053 1.00 71.33 H new ATOM 0 HE2 PHE A 33 -0.484 18.804 -24.909 1.00 31.01 H new ATOM 0 HZ PHE A 33 -2.581 20.015 -24.457 1.00 22.14 H new ATOM 365 N CYS A 34 -2.563 12.185 -25.929 1.00 72.52 N ATOM 366 CA CYS A 34 -2.208 10.802 -26.225 1.00 74.24 C ATOM 367 C CYS A 34 -2.677 9.870 -25.112 1.00 33.50 C ATOM 368 O CYS A 34 -2.747 8.655 -25.294 1.00 75.11 O ATOM 369 CB CYS A 34 -0.696 10.670 -26.412 1.00 44.34 C ATOM 370 SG CYS A 34 0.277 11.109 -24.936 1.00 20.32 S ATOM 0 H CYS A 34 -1.996 12.619 -25.200 1.00 72.52 H new ATOM 0 HA CYS A 34 -2.708 10.515 -27.150 1.00 74.24 H new ATOM 0 HB2 CYS A 34 -0.464 9.643 -26.695 1.00 44.34 H new ATOM 0 HB3 CYS A 34 -0.386 11.307 -27.241 1.00 44.34 H new ATOM 0 HG CYS A 34 1.384 11.684 -25.301 1.00 20.32 H new ATOM 375 N ASN A 35 -2.997 10.448 -23.959 1.00 13.00 N ATOM 376 CA ASN A 35 -3.459 9.669 -22.816 1.00 13.44 C ATOM 377 C ASN A 35 -2.342 8.783 -22.274 1.00 72.52 C ATOM 378 O ASN A 35 -2.467 7.559 -22.247 1.00 63.31 O ATOM 379 CB ASN A 35 -4.662 8.810 -23.210 1.00 13.11 C ATOM 380 CG ASN A 35 -5.617 8.587 -22.053 1.00 73.22 C ATOM 381 OD1 ASN A 35 -5.852 9.485 -21.245 1.00 3.40 O ATOM 382 ND2 ASN A 35 -6.174 7.384 -21.969 1.00 65.12 N ATOM 0 H ASN A 35 -2.945 11.453 -23.791 1.00 13.00 H new ATOM 0 HA ASN A 35 -3.759 10.364 -22.032 1.00 13.44 H new ATOM 0 HB2 ASN A 35 -5.195 9.291 -24.030 1.00 13.11 H new ATOM 0 HB3 ASN A 35 -4.311 7.846 -23.579 1.00 13.11 H new ATOM 0 HD21 ASN A 35 -6.825 7.175 -21.212 1.00 65.12 H new ATOM 0 HD22 ASN A 35 -5.950 6.669 -22.661 1.00 65.12 H new ATOM 389 N GLU A 36 -1.252 9.410 -21.844 1.00 21.32 N ATOM 390 CA GLU A 36 -0.113 8.677 -21.303 1.00 71.24 C ATOM 391 C GLU A 36 0.579 9.480 -20.206 1.00 22.54 C ATOM 392 O GLU A 36 0.511 10.709 -20.184 1.00 21.43 O ATOM 393 CB GLU A 36 0.885 8.348 -22.416 1.00 35.20 C ATOM 394 CG GLU A 36 0.423 7.231 -23.337 1.00 55.32 C ATOM 395 CD GLU A 36 1.508 6.206 -23.601 1.00 60.10 C ATOM 396 OE1 GLU A 36 1.615 5.239 -22.818 1.00 10.31 O ATOM 397 OE2 GLU A 36 2.251 6.371 -24.592 1.00 34.43 O ATOM 0 H GLU A 36 -1.133 10.423 -21.860 1.00 21.32 H new ATOM 0 HA GLU A 36 -0.484 7.748 -20.870 1.00 71.24 H new ATOM 0 HB2 GLU A 36 1.064 9.245 -23.008 1.00 35.20 H new ATOM 0 HB3 GLU A 36 1.838 8.067 -21.967 1.00 35.20 H new ATOM 0 HG2 GLU A 36 -0.441 6.734 -22.895 1.00 55.32 H new ATOM 0 HG3 GLU A 36 0.094 7.659 -24.284 1.00 55.32 H new ATOM 404 N ASP A 37 1.244 8.776 -19.296 1.00 61.42 N ATOM 405 CA ASP A 37 1.950 9.421 -18.195 1.00 54.33 C ATOM 406 C ASP A 37 3.435 9.566 -18.512 1.00 31.41 C ATOM 407 O ASP A 37 4.043 8.676 -19.108 1.00 34.01 O ATOM 408 CB ASP A 37 1.766 8.621 -16.905 1.00 12.43 C ATOM 409 CG ASP A 37 0.315 8.265 -16.646 1.00 62.21 C ATOM 410 OD1 ASP A 37 -0.427 9.130 -16.136 1.00 10.21 O ATOM 411 OD2 ASP A 37 -0.078 7.121 -16.955 1.00 32.33 O ATOM 0 H ASP A 37 1.309 7.758 -19.299 1.00 61.42 H new ATOM 0 HA ASP A 37 1.528 10.417 -18.059 1.00 54.33 H new ATOM 0 HB2 ASP A 37 2.357 7.707 -16.961 1.00 12.43 H new ATOM 0 HB3 ASP A 37 2.151 9.199 -16.065 1.00 12.43 H new ATOM 416 N PHE A 38 4.014 10.692 -18.110 1.00 15.40 N ATOM 417 CA PHE A 38 5.427 10.954 -18.353 1.00 4.44 C ATOM 418 C PHE A 38 6.010 11.848 -17.261 1.00 61.52 C ATOM 419 O PHE A 38 5.392 12.831 -16.852 1.00 31.45 O ATOM 420 CB PHE A 38 5.619 11.612 -19.721 1.00 74.51 C ATOM 421 CG PHE A 38 5.008 10.832 -20.851 1.00 11.43 C ATOM 422 CD1 PHE A 38 5.641 9.709 -21.357 1.00 43.11 C ATOM 423 CD2 PHE A 38 3.801 11.224 -21.407 1.00 35.14 C ATOM 424 CE1 PHE A 38 5.082 8.990 -22.396 1.00 72.43 C ATOM 425 CE2 PHE A 38 3.236 10.508 -22.445 1.00 41.35 C ATOM 426 CZ PHE A 38 3.878 9.391 -22.942 1.00 21.52 C ATOM 0 H PHE A 38 3.526 11.438 -17.614 1.00 15.40 H new ATOM 0 HA PHE A 38 5.954 10.000 -18.339 1.00 4.44 H new ATOM 0 HB2 PHE A 38 5.181 12.610 -19.700 1.00 74.51 H new ATOM 0 HB3 PHE A 38 6.685 11.735 -19.910 1.00 74.51 H new ATOM 0 HD1 PHE A 38 6.583 9.391 -20.934 1.00 43.11 H new ATOM 0 HD2 PHE A 38 3.296 12.099 -21.025 1.00 35.14 H new ATOM 0 HE1 PHE A 38 5.586 8.116 -22.781 1.00 72.43 H new ATOM 0 HE2 PHE A 38 2.293 10.822 -22.867 1.00 41.35 H new ATOM 0 HZ PHE A 38 3.440 8.832 -23.756 1.00 21.52 H new ATOM 436 N CYS A 39 7.204 11.498 -16.794 1.00 32.03 N ATOM 437 CA CYS A 39 7.871 12.265 -15.749 1.00 43.53 C ATOM 438 C CYS A 39 7.888 13.752 -16.093 1.00 51.11 C ATOM 439 O CYS A 39 7.735 14.133 -17.254 1.00 3.35 O ATOM 440 CB CYS A 39 9.302 11.761 -15.552 1.00 30.54 C ATOM 441 SG CYS A 39 10.463 12.290 -16.851 1.00 65.24 S ATOM 0 H CYS A 39 7.729 10.688 -17.123 1.00 32.03 H new ATOM 0 HA CYS A 39 7.314 12.130 -14.822 1.00 43.53 H new ATOM 0 HB2 CYS A 39 9.669 12.111 -14.587 1.00 30.54 H new ATOM 0 HB3 CYS A 39 9.290 10.672 -15.512 1.00 30.54 H new ATOM 0 HG CYS A 39 11.147 11.265 -17.265 1.00 65.24 H new ATOM 446 N SER A 40 8.074 14.587 -15.076 1.00 4.03 N ATOM 447 CA SER A 40 8.107 16.032 -15.269 1.00 5.01 C ATOM 448 C SER A 40 9.126 16.414 -16.339 1.00 32.20 C ATOM 449 O SER A 40 8.918 17.357 -17.101 1.00 35.11 O ATOM 450 CB SER A 40 8.445 16.736 -13.953 1.00 50.13 C ATOM 451 OG SER A 40 8.310 18.141 -14.078 1.00 0.34 O ATOM 0 H SER A 40 8.204 14.288 -14.110 1.00 4.03 H new ATOM 0 HA SER A 40 7.119 16.352 -15.601 1.00 5.01 H new ATOM 0 HB2 SER A 40 7.787 16.373 -13.163 1.00 50.13 H new ATOM 0 HB3 SER A 40 9.465 16.490 -13.657 1.00 50.13 H new ATOM 0 HG SER A 40 8.530 18.568 -13.224 1.00 0.34 H new ATOM 457 N ASN A 41 10.228 15.673 -16.389 1.00 2.11 N ATOM 458 CA ASN A 41 11.280 15.933 -17.365 1.00 4.43 C ATOM 459 C ASN A 41 10.762 15.743 -18.787 1.00 44.00 C ATOM 460 O ASN A 41 11.259 16.363 -19.728 1.00 73.13 O ATOM 461 CB ASN A 41 12.474 15.010 -17.117 1.00 25.52 C ATOM 462 CG ASN A 41 13.759 15.778 -16.873 1.00 30.24 C ATOM 463 OD1 ASN A 41 14.786 15.505 -17.494 1.00 41.11 O ATOM 464 ND2 ASN A 41 13.706 16.744 -15.963 1.00 44.24 N ATOM 0 H ASN A 41 10.416 14.888 -15.765 1.00 2.11 H new ATOM 0 HA ASN A 41 11.600 16.969 -17.250 1.00 4.43 H new ATOM 0 HB2 ASN A 41 12.265 14.374 -16.257 1.00 25.52 H new ATOM 0 HB3 ASN A 41 12.605 14.352 -17.976 1.00 25.52 H new ATOM 0 HD21 ASN A 41 14.539 17.295 -15.755 1.00 44.24 H new ATOM 0 HD22 ASN A 41 12.832 16.935 -15.473 1.00 44.24 H new ATOM 471 N HIS A 42 9.761 14.882 -18.936 1.00 31.20 N ATOM 472 CA HIS A 42 9.174 14.610 -20.243 1.00 41.35 C ATOM 473 C HIS A 42 7.695 14.985 -20.264 1.00 22.45 C ATOM 474 O HIS A 42 6.932 14.493 -21.095 1.00 33.44 O ATOM 475 CB HIS A 42 9.344 13.135 -20.606 1.00 34.54 C ATOM 476 CG HIS A 42 10.756 12.756 -20.930 1.00 72.21 C ATOM 477 ND1 HIS A 42 11.487 11.860 -20.178 1.00 53.32 N ATOM 478 CD2 HIS A 42 11.571 13.156 -21.934 1.00 23.42 C ATOM 479 CE1 HIS A 42 12.691 11.727 -20.704 1.00 40.04 C ATOM 480 NE2 HIS A 42 12.768 12.502 -21.771 1.00 51.11 N ATOM 0 H HIS A 42 9.339 14.360 -18.168 1.00 31.20 H new ATOM 0 HA HIS A 42 9.695 15.220 -20.981 1.00 41.35 H new ATOM 0 HB2 HIS A 42 8.994 12.522 -19.775 1.00 34.54 H new ATOM 0 HB3 HIS A 42 8.709 12.905 -21.462 1.00 34.54 H new ATOM 0 HD2 HIS A 42 11.326 13.858 -22.717 1.00 23.42 H new ATOM 0 HE1 HIS A 42 13.479 11.092 -20.326 1.00 40.04 H new ATOM 0 HE2 HIS A 42 13.584 12.599 -22.376 1.00 51.11 H new ATOM 488 N ARG A 43 7.298 15.857 -19.343 1.00 41.10 N ATOM 489 CA ARG A 43 5.910 16.295 -19.254 1.00 45.40 C ATOM 490 C ARG A 43 5.457 16.933 -20.564 1.00 14.01 C ATOM 491 O ARG A 43 4.323 16.734 -21.004 1.00 3.33 O ATOM 492 CB ARG A 43 5.740 17.290 -18.104 1.00 43.23 C ATOM 493 CG ARG A 43 6.559 18.560 -18.271 1.00 60.23 C ATOM 494 CD ARG A 43 6.750 19.278 -16.945 1.00 22.14 C ATOM 495 NE ARG A 43 8.041 19.957 -16.871 1.00 11.31 N ATOM 496 CZ ARG A 43 8.300 21.111 -17.476 1.00 15.20 C ATOM 497 NH1 ARG A 43 7.361 21.711 -18.195 1.00 42.43 N ATOM 498 NH2 ARG A 43 9.499 21.667 -17.362 1.00 12.52 N ATOM 0 H ARG A 43 7.917 16.274 -18.648 1.00 41.10 H new ATOM 0 HA ARG A 43 5.290 15.419 -19.062 1.00 45.40 H new ATOM 0 HB2 ARG A 43 4.686 17.556 -18.018 1.00 43.23 H new ATOM 0 HB3 ARG A 43 6.024 16.805 -17.170 1.00 43.23 H new ATOM 0 HG2 ARG A 43 7.532 18.313 -18.696 1.00 60.23 H new ATOM 0 HG3 ARG A 43 6.062 19.225 -18.978 1.00 60.23 H new ATOM 0 HD2 ARG A 43 5.950 20.005 -16.808 1.00 22.14 H new ATOM 0 HD3 ARG A 43 6.671 18.560 -16.129 1.00 22.14 H new ATOM 0 HE ARG A 43 8.784 19.521 -16.325 1.00 11.31 H new ATOM 0 HH11 ARG A 43 6.438 21.286 -18.284 1.00 42.43 H new ATOM 0 HH12 ARG A 43 7.562 22.597 -18.659 1.00 42.43 H new ATOM 0 HH21 ARG A 43 10.223 21.208 -16.809 1.00 12.52 H new ATOM 0 HH22 ARG A 43 9.697 22.553 -17.827 1.00 12.52 H new ATOM 512 N LEU A 44 6.348 17.700 -21.182 1.00 73.03 N ATOM 513 CA LEU A 44 6.039 18.368 -22.442 1.00 63.31 C ATOM 514 C LEU A 44 5.491 17.377 -23.464 1.00 22.42 C ATOM 515 O LEU A 44 5.631 16.164 -23.305 1.00 72.44 O ATOM 516 CB LEU A 44 7.289 19.053 -22.998 1.00 71.54 C ATOM 517 CG LEU A 44 8.058 19.942 -22.021 1.00 24.31 C ATOM 518 CD1 LEU A 44 9.292 20.527 -22.690 1.00 24.12 C ATOM 519 CD2 LEU A 44 7.162 21.050 -21.489 1.00 14.01 C ATOM 0 H LEU A 44 7.290 17.875 -20.832 1.00 73.03 H new ATOM 0 HA LEU A 44 5.275 19.121 -22.248 1.00 63.31 H new ATOM 0 HB2 LEU A 44 7.966 18.283 -23.368 1.00 71.54 H new ATOM 0 HB3 LEU A 44 6.996 19.659 -23.856 1.00 71.54 H new ATOM 0 HG LEU A 44 8.382 19.329 -21.180 1.00 24.31 H new ATOM 0 HD11 LEU A 44 9.827 21.157 -21.979 1.00 24.12 H new ATOM 0 HD12 LEU A 44 9.944 19.719 -23.021 1.00 24.12 H new ATOM 0 HD13 LEU A 44 8.991 21.125 -23.550 1.00 24.12 H new ATOM 0 HD21 LEU A 44 7.727 21.673 -20.795 1.00 14.01 H new ATOM 0 HD22 LEU A 44 6.807 21.661 -22.319 1.00 14.01 H new ATOM 0 HD23 LEU A 44 6.309 20.611 -20.971 1.00 14.01 H new ATOM 531 N LYS A 45 4.869 17.901 -24.514 1.00 74.00 N ATOM 532 CA LYS A 45 4.302 17.064 -25.565 1.00 21.22 C ATOM 533 C LYS A 45 5.404 16.413 -26.395 1.00 33.30 C ATOM 534 O LYS A 45 5.522 15.189 -26.434 1.00 21.44 O ATOM 535 CB LYS A 45 3.390 17.894 -26.470 1.00 75.04 C ATOM 536 CG LYS A 45 1.927 17.490 -26.396 1.00 24.54 C ATOM 537 CD LYS A 45 1.258 17.562 -27.758 1.00 64.00 C ATOM 538 CE LYS A 45 1.130 18.999 -28.240 1.00 63.24 C ATOM 539 NZ LYS A 45 0.110 19.756 -27.463 1.00 61.23 N ATOM 0 H LYS A 45 4.744 18.903 -24.660 1.00 74.00 H new ATOM 0 HA LYS A 45 3.715 16.277 -25.092 1.00 21.22 H new ATOM 0 HB2 LYS A 45 3.482 18.945 -26.198 1.00 75.04 H new ATOM 0 HB3 LYS A 45 3.732 17.800 -27.501 1.00 75.04 H new ATOM 0 HG2 LYS A 45 1.848 16.476 -26.004 1.00 24.54 H new ATOM 0 HG3 LYS A 45 1.403 18.143 -25.698 1.00 24.54 H new ATOM 0 HD2 LYS A 45 1.836 16.985 -28.480 1.00 64.00 H new ATOM 0 HD3 LYS A 45 0.270 17.106 -27.704 1.00 64.00 H new ATOM 0 HE2 LYS A 45 2.095 19.498 -28.155 1.00 63.24 H new ATOM 0 HE3 LYS A 45 0.860 19.005 -29.296 1.00 63.24 H new ATOM 0 HZ1 LYS A 45 -0.708 19.961 -28.071 1.00 61.23 H new ATOM 0 HZ2 LYS A 45 -0.198 19.188 -26.648 1.00 61.23 H new ATOM 0 HZ3 LYS A 45 0.523 20.649 -27.126 1.00 61.23 H new ATOM 553 N GLU A 46 6.208 17.240 -27.056 1.00 74.31 N ATOM 554 CA GLU A 46 7.300 16.743 -27.885 1.00 33.44 C ATOM 555 C GLU A 46 8.242 15.861 -27.071 1.00 22.44 C ATOM 556 O GLU A 46 8.870 14.946 -27.605 1.00 33.14 O ATOM 557 CB GLU A 46 8.077 17.910 -28.497 1.00 21.33 C ATOM 558 CG GLU A 46 8.704 18.832 -27.464 1.00 60.42 C ATOM 559 CD GLU A 46 8.910 20.240 -27.988 1.00 33.31 C ATOM 560 OE1 GLU A 46 8.681 21.198 -27.221 1.00 23.14 O ATOM 561 OE2 GLU A 46 9.300 20.383 -29.166 1.00 33.13 O ATOM 0 H GLU A 46 6.124 18.256 -27.034 1.00 74.31 H new ATOM 0 HA GLU A 46 6.870 16.143 -28.687 1.00 33.44 H new ATOM 0 HB2 GLU A 46 8.861 17.515 -29.142 1.00 21.33 H new ATOM 0 HB3 GLU A 46 7.406 18.490 -29.130 1.00 21.33 H new ATOM 0 HG2 GLU A 46 8.068 18.867 -26.580 1.00 60.42 H new ATOM 0 HG3 GLU A 46 9.664 18.421 -27.150 1.00 60.42 H new ATOM 568 N ASP A 47 8.336 16.143 -25.776 1.00 23.00 N ATOM 569 CA ASP A 47 9.201 15.376 -24.887 1.00 63.00 C ATOM 570 C ASP A 47 8.959 13.879 -25.052 1.00 65.20 C ATOM 571 O ASP A 47 9.893 13.111 -25.287 1.00 71.32 O ATOM 572 CB ASP A 47 8.966 15.786 -23.433 1.00 12.05 C ATOM 573 CG ASP A 47 10.040 16.721 -22.913 1.00 43.14 C ATOM 574 OD1 ASP A 47 11.200 16.599 -23.361 1.00 1.42 O ATOM 575 OD2 ASP A 47 9.721 17.575 -22.060 1.00 43.33 O ATOM 0 H ASP A 47 7.824 16.897 -25.319 1.00 23.00 H new ATOM 0 HA ASP A 47 10.236 15.590 -25.154 1.00 63.00 H new ATOM 0 HB2 ASP A 47 7.994 16.272 -23.348 1.00 12.05 H new ATOM 0 HB3 ASP A 47 8.932 14.894 -22.808 1.00 12.05 H new ATOM 580 N HIS A 48 7.701 13.470 -24.926 1.00 52.41 N ATOM 581 CA HIS A 48 7.336 12.065 -25.061 1.00 21.52 C ATOM 582 C HIS A 48 6.873 11.757 -26.482 1.00 0.14 C ATOM 583 O HIS A 48 6.174 10.771 -26.718 1.00 64.12 O ATOM 584 CB HIS A 48 6.235 11.704 -24.064 1.00 34.24 C ATOM 585 CG HIS A 48 4.972 12.486 -24.257 1.00 1.12 C ATOM 586 ND1 HIS A 48 4.616 13.550 -23.456 1.00 3.54 N ATOM 587 CD2 HIS A 48 3.980 12.355 -25.168 1.00 31.30 C ATOM 588 CE1 HIS A 48 3.459 14.039 -23.865 1.00 30.14 C ATOM 589 NE2 HIS A 48 3.052 13.331 -24.903 1.00 14.22 N ATOM 0 H HIS A 48 6.917 14.092 -24.730 1.00 52.41 H new ATOM 0 HA HIS A 48 8.220 11.464 -24.848 1.00 21.52 H new ATOM 0 HB2 HIS A 48 6.011 10.641 -24.152 1.00 34.24 H new ATOM 0 HB3 HIS A 48 6.604 11.870 -23.052 1.00 34.24 H new ATOM 0 HD2 HIS A 48 3.928 11.619 -25.957 1.00 31.30 H new ATOM 0 HE1 HIS A 48 2.935 14.875 -23.426 1.00 30.14 H new ATOM 0 HE2 HIS A 48 2.188 13.485 -25.423 1.00 14.22 H new ATOM 597 N HIS A 49 7.266 12.608 -27.424 1.00 61.02 N ATOM 598 CA HIS A 49 6.891 12.427 -28.822 1.00 40.01 C ATOM 599 C HIS A 49 5.386 12.213 -28.958 1.00 4.34 C ATOM 600 O HIS A 49 4.939 11.211 -29.516 1.00 50.44 O ATOM 601 CB HIS A 49 7.643 11.240 -29.424 1.00 71.33 C ATOM 602 CG HIS A 49 9.030 11.576 -29.877 1.00 4.43 C ATOM 603 ND1 HIS A 49 9.486 11.329 -31.154 1.00 62.13 N ATOM 604 CD2 HIS A 49 10.064 12.146 -29.214 1.00 12.41 C ATOM 605 CE1 HIS A 49 10.741 11.730 -31.257 1.00 54.44 C ATOM 606 NE2 HIS A 49 11.115 12.231 -30.094 1.00 32.23 N ATOM 0 H HIS A 49 7.844 13.429 -27.245 1.00 61.02 H new ATOM 0 HA HIS A 49 7.162 13.332 -29.365 1.00 40.01 H new ATOM 0 HB2 HIS A 49 7.695 10.441 -28.685 1.00 71.33 H new ATOM 0 HB3 HIS A 49 7.077 10.854 -30.271 1.00 71.33 H new ATOM 0 HD2 HIS A 49 10.062 12.473 -28.185 1.00 12.41 H new ATOM 0 HE1 HIS A 49 11.356 11.660 -32.142 1.00 54.44 H new ATOM 0 HE2 HIS A 49 12.035 12.618 -29.883 1.00 32.23 H new ATOM 614 N CYS A 50 4.610 13.161 -28.442 1.00 23.40 N ATOM 615 CA CYS A 50 3.156 13.076 -28.504 1.00 2.32 C ATOM 616 C CYS A 50 2.687 12.817 -29.932 1.00 74.14 C ATOM 617 O CYS A 50 3.026 13.560 -30.853 1.00 4.30 O ATOM 618 CB CYS A 50 2.527 14.366 -27.975 1.00 13.54 C ATOM 619 SG CYS A 50 0.788 14.189 -27.461 1.00 51.22 S ATOM 0 H CYS A 50 4.964 13.997 -27.976 1.00 23.40 H new ATOM 0 HA CYS A 50 2.838 12.241 -27.879 1.00 2.32 H new ATOM 0 HB2 CYS A 50 3.111 14.721 -27.126 1.00 13.54 H new ATOM 0 HB3 CYS A 50 2.590 15.132 -28.748 1.00 13.54 H new ATOM 0 HG CYS A 50 0.044 14.990 -28.164 1.00 51.22 H new