USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 252 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 47 CYS SG : rot 174:sc= -0.401 USER MOD Set 1.2: A 50 CYS SG : rot -119:sc= 0.243 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -0.168 K(o=0.1,f=-2!) USER MOD Set 1.4: A 60 CYS SG : rot 180:sc= 0.425 USER MOD Set 2.1: A 23 THR OG1 : rot 150:sc= -0.0126 USER MOD Set 2.2: A 31 GLN : amide:sc= -0.065 X(o=-0.078,f=-0.023) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= 0.26 USER MOD Set 3.2: A 24 CYS SG : rot -57:sc= -0.207 USER MOD Set 3.3: A 26 SER OG : rot 96:sc= 0.0663 USER MOD Set 3.4: A 29 HIS : no HE2:sc= -3.15 X(o=-3.2,f=-2.8) USER MOD Set 3.5: A 34 CYS SG : rot 75:sc= -0.146 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.00083) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.0407 K(o=-0.041,f=-1.5) USER MOD Single : A 51 ASN : amide:sc= -0.0112 X(o=-0.011,f=-0.011) USER MOD Single : A 53 MET CE :methyl -164:sc= -0.0582 (180deg=-0.381) USER MOD Single : A 56 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.76) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.145 K(o=-0.14,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 8.819 1.920 -3.187 1.00 23.30 N ATOM 33 CA ALA A 17 9.033 2.277 -4.583 1.00 74.34 C ATOM 34 C ALA A 17 9.933 3.501 -4.706 1.00 5.22 C ATOM 35 O ALA A 17 9.930 4.187 -5.728 1.00 63.22 O ATOM 36 CB ALA A 17 7.701 2.529 -5.273 1.00 14.55 C ATOM 0 HA ALA A 17 9.532 1.441 -5.073 1.00 74.34 H new ATOM 0 HB1 ALA A 17 7.876 2.795 -6.316 1.00 14.55 H new ATOM 0 HB2 ALA A 17 7.091 1.627 -5.226 1.00 14.55 H new ATOM 0 HB3 ALA A 17 7.181 3.346 -4.773 1.00 14.55 H new ATOM 42 N ARG A 18 10.704 3.770 -3.656 1.00 73.33 N ATOM 43 CA ARG A 18 11.609 4.913 -3.645 1.00 51.34 C ATOM 44 C ARG A 18 12.484 4.925 -4.896 1.00 11.23 C ATOM 45 O ARG A 18 13.027 3.897 -5.296 1.00 20.43 O ATOM 46 CB ARG A 18 12.488 4.883 -2.394 1.00 63.25 C ATOM 47 CG ARG A 18 13.351 6.123 -2.226 1.00 70.00 C ATOM 48 CD ARG A 18 12.508 7.349 -1.910 1.00 35.43 C ATOM 49 NE ARG A 18 12.838 8.478 -2.776 1.00 22.44 N ATOM 50 CZ ARG A 18 12.502 9.734 -2.504 1.00 43.03 C ATOM 51 NH1 ARG A 18 11.831 10.020 -1.396 1.00 45.12 N ATOM 52 NH2 ARG A 18 12.839 10.708 -3.340 1.00 70.44 N ATOM 0 H ARG A 18 10.719 3.212 -2.803 1.00 73.33 H new ATOM 0 HA ARG A 18 11.007 5.822 -3.635 1.00 51.34 H new ATOM 0 HB2 ARG A 18 11.852 4.772 -1.516 1.00 63.25 H new ATOM 0 HB3 ARG A 18 13.132 4.005 -2.434 1.00 63.25 H new ATOM 0 HG2 ARG A 18 14.073 5.960 -1.425 1.00 70.00 H new ATOM 0 HG3 ARG A 18 13.921 6.297 -3.138 1.00 70.00 H new ATOM 0 HD2 ARG A 18 11.452 7.102 -2.023 1.00 35.43 H new ATOM 0 HD3 ARG A 18 12.659 7.634 -0.869 1.00 35.43 H new ATOM 0 HE ARG A 18 13.354 8.292 -3.636 1.00 22.44 H new ATOM 0 HH11 ARG A 18 11.572 9.274 -0.750 1.00 45.12 H new ATOM 0 HH12 ARG A 18 11.574 10.985 -1.190 1.00 45.12 H new ATOM 0 HH21 ARG A 18 13.356 10.492 -4.192 1.00 70.44 H new ATOM 0 HH22 ARG A 18 12.581 11.672 -3.130 1.00 70.44 H new ATOM 66 N GLY A 19 12.614 6.098 -5.509 1.00 72.45 N ATOM 67 CA GLY A 19 13.424 6.222 -6.708 1.00 14.33 C ATOM 68 C GLY A 19 12.593 6.177 -7.975 1.00 30.40 C ATOM 69 O GLY A 19 13.019 6.663 -9.023 1.00 74.51 O ATOM 0 H GLY A 19 12.174 6.964 -5.197 1.00 72.45 H new ATOM 0 HA2 GLY A 19 13.978 7.160 -6.673 1.00 14.33 H new ATOM 0 HA3 GLY A 19 14.160 5.418 -6.731 1.00 14.33 H new ATOM 73 N LEU A 20 11.405 5.590 -7.881 1.00 71.13 N ATOM 74 CA LEU A 20 10.512 5.481 -9.030 1.00 20.22 C ATOM 75 C LEU A 20 9.323 6.425 -8.887 1.00 70.35 C ATOM 76 O LEU A 20 8.617 6.356 -7.882 1.00 54.13 O ATOM 77 CB LEU A 20 10.020 4.041 -9.183 1.00 72.35 C ATOM 78 CG LEU A 20 10.698 3.210 -10.273 1.00 44.51 C ATOM 79 CD1 LEU A 20 11.177 1.881 -9.711 1.00 54.25 C ATOM 80 CD2 LEU A 20 9.751 2.988 -11.442 1.00 55.32 C ATOM 0 H LEU A 20 11.038 5.182 -7.021 1.00 71.13 H new ATOM 0 HA LEU A 20 11.071 5.764 -9.922 1.00 20.22 H new ATOM 0 HB2 LEU A 20 10.153 3.530 -8.229 1.00 72.35 H new ATOM 0 HB3 LEU A 20 8.949 4.064 -9.386 1.00 72.35 H new ATOM 0 HG LEU A 20 11.566 3.761 -10.636 1.00 44.51 H new ATOM 0 HD11 LEU A 20 11.657 1.304 -10.501 1.00 54.25 H new ATOM 0 HD12 LEU A 20 11.892 2.062 -8.908 1.00 54.25 H new ATOM 0 HD13 LEU A 20 10.326 1.323 -9.320 1.00 54.25 H new ATOM 0 HD21 LEU A 20 10.251 2.395 -12.208 1.00 55.32 H new ATOM 0 HD22 LEU A 20 8.863 2.459 -11.096 1.00 55.32 H new ATOM 0 HD23 LEU A 20 9.459 3.951 -11.862 1.00 55.32 H new ATOM 92 N CYS A 21 9.128 7.274 -9.885 1.00 60.31 N ATOM 93 CA CYS A 21 8.024 8.219 -9.858 1.00 43.12 C ATOM 94 C CYS A 21 6.727 7.450 -10.121 1.00 41.10 C ATOM 95 O CYS A 21 6.694 6.454 -10.844 1.00 42.22 O ATOM 96 CB CYS A 21 8.227 9.355 -10.862 1.00 11.01 C ATOM 97 SG CYS A 21 6.974 10.661 -10.592 1.00 30.23 S ATOM 0 H CYS A 21 9.715 7.328 -10.717 1.00 60.31 H new ATOM 0 HA CYS A 21 7.972 8.693 -8.878 1.00 43.12 H new ATOM 0 HB2 CYS A 21 9.228 9.772 -10.754 1.00 11.01 H new ATOM 0 HB3 CYS A 21 8.150 8.971 -11.879 1.00 11.01 H new ATOM 0 HG CYS A 21 6.793 10.832 -9.316 1.00 30.23 H new ATOM 102 N TYR A 22 5.652 7.938 -9.513 1.00 0.32 N ATOM 103 CA TYR A 22 4.341 7.317 -9.661 1.00 42.42 C ATOM 104 C TYR A 22 3.372 8.254 -10.376 1.00 4.12 C ATOM 105 O TYR A 22 2.382 7.815 -10.961 1.00 34.23 O ATOM 106 CB TYR A 22 3.779 6.930 -8.292 1.00 44.33 C ATOM 107 CG TYR A 22 2.270 6.841 -8.261 1.00 21.11 C ATOM 108 CD1 TYR A 22 1.597 5.866 -8.989 1.00 44.11 C ATOM 109 CD2 TYR A 22 1.517 7.731 -7.506 1.00 33.34 C ATOM 110 CE1 TYR A 22 0.219 5.781 -8.964 1.00 34.21 C ATOM 111 CE2 TYR A 22 0.138 7.652 -7.473 1.00 43.23 C ATOM 112 CZ TYR A 22 -0.506 6.676 -8.204 1.00 54.22 C ATOM 113 OH TYR A 22 -1.880 6.595 -8.176 1.00 50.54 O ATOM 0 H TYR A 22 5.662 8.762 -8.912 1.00 0.32 H new ATOM 0 HA TYR A 22 4.459 6.417 -10.265 1.00 42.42 H new ATOM 0 HB2 TYR A 22 4.198 5.968 -7.995 1.00 44.33 H new ATOM 0 HB3 TYR A 22 4.107 7.662 -7.554 1.00 44.33 H new ATOM 0 HD1 TYR A 22 2.162 5.163 -9.584 1.00 44.11 H new ATOM 0 HD2 TYR A 22 2.018 8.498 -6.935 1.00 33.34 H new ATOM 0 HE1 TYR A 22 -0.289 5.018 -9.536 1.00 34.21 H new ATOM 0 HE2 TYR A 22 -0.432 8.350 -6.878 1.00 43.23 H new ATOM 0 HH TYR A 22 -2.237 7.297 -7.593 1.00 50.54 H new ATOM 123 N THR A 23 3.665 9.550 -10.325 1.00 23.54 N ATOM 124 CA THR A 23 2.821 10.550 -10.965 1.00 44.40 C ATOM 125 C THR A 23 2.869 10.420 -12.483 1.00 23.12 C ATOM 126 O THR A 23 1.826 10.513 -13.128 1.00 51.11 O ATOM 127 CB THR A 23 3.245 11.978 -10.570 1.00 74.14 C ATOM 128 OG1 THR A 23 3.261 12.108 -9.145 1.00 2.03 O ATOM 129 CG2 THR A 23 2.298 13.007 -11.168 1.00 12.22 C ATOM 0 H THR A 23 4.481 9.931 -9.847 1.00 23.54 H new ATOM 0 HA THR A 23 1.803 10.372 -10.620 1.00 44.40 H new ATOM 0 HB THR A 23 4.246 12.158 -10.961 1.00 74.14 H new ATOM 0 HG1 THR A 23 3.939 12.766 -8.884 1.00 2.03 H new ATOM 0 HG21 THR A 23 2.617 14.008 -10.876 1.00 12.22 H new ATOM 0 HG22 THR A 23 2.311 12.925 -12.255 1.00 12.22 H new ATOM 0 HG23 THR A 23 1.287 12.827 -10.802 1.00 12.22 H new ATOM 137 N CYS A 24 4.064 10.208 -13.015 1.00 62.01 N ATOM 138 CA CYS A 24 4.228 10.066 -14.452 1.00 23.42 C ATOM 139 C CYS A 24 4.629 8.619 -14.750 1.00 11.35 C ATOM 140 O CYS A 24 4.225 8.022 -15.746 1.00 0.43 O ATOM 141 CB CYS A 24 5.246 11.066 -15.005 1.00 64.41 C ATOM 142 SG CYS A 24 6.915 10.684 -14.356 1.00 11.34 S ATOM 0 H CYS A 24 4.927 10.131 -12.477 1.00 62.01 H new ATOM 0 HA CYS A 24 3.286 10.291 -14.953 1.00 23.42 H new ATOM 0 HB2 CYS A 24 5.252 11.026 -16.094 1.00 64.41 H new ATOM 0 HB3 CYS A 24 4.961 12.080 -14.725 1.00 64.41 H new ATOM 0 HG CYS A 24 6.887 10.688 -13.056 1.00 11.34 H new ATOM 147 N GLY A 25 5.440 8.065 -13.854 1.00 11.45 N ATOM 148 CA GLY A 25 5.898 6.697 -14.013 1.00 22.14 C ATOM 149 C GLY A 25 7.309 6.618 -14.559 1.00 43.22 C ATOM 150 O GLY A 25 7.638 5.710 -15.323 1.00 15.25 O ATOM 0 H GLY A 25 5.788 8.539 -13.021 1.00 11.45 H new ATOM 0 HA2 GLY A 25 5.856 6.189 -13.050 1.00 22.14 H new ATOM 0 HA3 GLY A 25 5.222 6.166 -14.684 1.00 22.14 H new ATOM 154 N SER A 26 8.148 7.574 -14.170 1.00 72.32 N ATOM 155 CA SER A 26 9.530 7.612 -14.630 1.00 44.53 C ATOM 156 C SER A 26 10.483 7.164 -13.527 1.00 11.22 C ATOM 157 O SER A 26 10.613 7.807 -12.484 1.00 75.32 O ATOM 158 CB SER A 26 9.897 9.023 -15.095 1.00 65.22 C ATOM 159 OG SER A 26 9.363 9.292 -16.379 1.00 12.41 O ATOM 0 H SER A 26 7.893 8.332 -13.537 1.00 72.32 H new ATOM 0 HA SER A 26 9.626 6.924 -15.470 1.00 44.53 H new ATOM 0 HB2 SER A 26 9.520 9.754 -14.380 1.00 65.22 H new ATOM 0 HB3 SER A 26 10.981 9.131 -15.119 1.00 65.22 H new ATOM 0 HG SER A 26 8.509 9.763 -16.286 1.00 12.41 H new ATOM 165 N PRO A 27 11.166 6.034 -13.759 1.00 62.15 N ATOM 166 CA PRO A 27 12.120 5.473 -12.797 1.00 25.02 C ATOM 167 C PRO A 27 13.379 6.324 -12.666 1.00 71.41 C ATOM 168 O PRO A 27 14.299 6.216 -13.476 1.00 1.04 O ATOM 169 CB PRO A 27 12.459 4.103 -13.391 1.00 1.03 C ATOM 170 CG PRO A 27 12.208 4.251 -14.851 1.00 32.41 C ATOM 171 CD PRO A 27 11.062 5.216 -14.979 1.00 41.24 C ATOM 0 HA PRO A 27 11.704 5.425 -11.791 1.00 25.02 H new ATOM 0 HB2 PRO A 27 13.496 3.831 -13.193 1.00 1.03 H new ATOM 0 HB3 PRO A 27 11.836 3.319 -12.960 1.00 1.03 H new ATOM 0 HG2 PRO A 27 13.094 4.627 -15.363 1.00 32.41 H new ATOM 0 HG3 PRO A 27 11.962 3.291 -15.304 1.00 32.41 H new ATOM 0 HD2 PRO A 27 11.148 5.825 -15.879 1.00 41.24 H new ATOM 0 HD3 PRO A 27 10.105 4.698 -15.035 1.00 41.24 H new ATOM 179 N GLY A 28 13.414 7.169 -11.640 1.00 33.42 N ATOM 180 CA GLY A 28 14.565 8.025 -11.422 1.00 64.21 C ATOM 181 C GLY A 28 14.277 9.147 -10.445 1.00 74.13 C ATOM 182 O GLY A 28 15.150 9.549 -9.675 1.00 12.34 O ATOM 0 H GLY A 28 12.665 7.276 -10.956 1.00 33.42 H new ATOM 0 HA2 GLY A 28 15.394 7.425 -11.047 1.00 64.21 H new ATOM 0 HA3 GLY A 28 14.884 8.449 -12.374 1.00 64.21 H new ATOM 186 N HIS A 29 13.049 9.655 -10.476 1.00 15.42 N ATOM 187 CA HIS A 29 12.648 10.739 -9.586 1.00 40.43 C ATOM 188 C HIS A 29 11.329 10.414 -8.893 1.00 33.52 C ATOM 189 O HIS A 29 10.804 9.306 -9.022 1.00 44.11 O ATOM 190 CB HIS A 29 12.516 12.047 -10.368 1.00 42.32 C ATOM 191 CG HIS A 29 11.420 12.028 -11.388 1.00 21.12 C ATOM 192 ND1 HIS A 29 11.649 11.854 -12.736 1.00 15.31 N ATOM 193 CD2 HIS A 29 10.080 12.160 -11.249 1.00 10.33 C ATOM 194 CE1 HIS A 29 10.497 11.882 -13.383 1.00 42.41 C ATOM 195 NE2 HIS A 29 9.529 12.067 -12.503 1.00 72.35 N ATOM 0 H HIS A 29 12.315 9.334 -11.107 1.00 15.42 H new ATOM 0 HA HIS A 29 13.420 10.854 -8.825 1.00 40.43 H new ATOM 0 HB2 HIS A 29 12.335 12.862 -9.668 1.00 42.32 H new ATOM 0 HB3 HIS A 29 13.462 12.259 -10.867 1.00 42.32 H new ATOM 0 HD1 HIS A 29 12.564 11.724 -13.167 1.00 15.31 H new ATOM 0 HD2 HIS A 29 9.544 12.311 -10.324 1.00 10.33 H new ATOM 0 HE1 HIS A 29 10.369 11.772 -14.450 1.00 42.41 H new ATOM 203 N TYR A 30 10.798 11.383 -8.156 1.00 35.53 N ATOM 204 CA TYR A 30 9.541 11.197 -7.439 1.00 51.11 C ATOM 205 C TYR A 30 8.581 12.349 -7.717 1.00 54.24 C ATOM 206 O TYR A 30 8.918 13.294 -8.430 1.00 2.34 O ATOM 207 CB TYR A 30 9.799 11.086 -5.936 1.00 70.02 C ATOM 208 CG TYR A 30 9.405 9.748 -5.352 1.00 35.30 C ATOM 209 CD1 TYR A 30 10.039 8.578 -5.753 1.00 4.41 C ATOM 210 CD2 TYR A 30 8.398 9.653 -4.399 1.00 73.24 C ATOM 211 CE1 TYR A 30 9.683 7.354 -5.223 1.00 34.40 C ATOM 212 CE2 TYR A 30 8.035 8.433 -3.863 1.00 34.12 C ATOM 213 CZ TYR A 30 8.679 7.286 -4.278 1.00 64.03 C ATOM 214 OH TYR A 30 8.320 6.069 -3.747 1.00 62.02 O ATOM 0 H TYR A 30 11.218 12.305 -8.039 1.00 35.53 H new ATOM 0 HA TYR A 30 9.084 10.273 -7.792 1.00 51.11 H new ATOM 0 HB2 TYR A 30 10.858 11.260 -5.744 1.00 70.02 H new ATOM 0 HB3 TYR A 30 9.248 11.874 -5.422 1.00 70.02 H new ATOM 0 HD1 TYR A 30 10.824 8.627 -6.493 1.00 4.41 H new ATOM 0 HD2 TYR A 30 7.891 10.549 -4.072 1.00 73.24 H new ATOM 0 HE1 TYR A 30 10.187 6.455 -5.546 1.00 34.40 H new ATOM 0 HE2 TYR A 30 7.251 8.377 -3.123 1.00 34.12 H new ATOM 0 HH TYR A 30 7.599 6.196 -3.095 1.00 62.02 H new ATOM 224 N GLN A 31 7.382 12.262 -7.150 1.00 20.51 N ATOM 225 CA GLN A 31 6.371 13.296 -7.336 1.00 2.11 C ATOM 226 C GLN A 31 6.942 14.677 -7.027 1.00 51.24 C ATOM 227 O GLN A 31 6.698 15.637 -7.756 1.00 42.14 O ATOM 228 CB GLN A 31 5.160 13.021 -6.444 1.00 13.21 C ATOM 229 CG GLN A 31 4.081 14.089 -6.537 1.00 3.31 C ATOM 230 CD GLN A 31 2.681 13.511 -6.478 1.00 54.45 C ATOM 231 OE1 GLN A 31 1.810 13.885 -7.263 1.00 55.50 O ATOM 232 NE2 GLN A 31 2.458 12.594 -5.545 1.00 72.41 N ATOM 0 H GLN A 31 7.087 11.486 -6.558 1.00 20.51 H new ATOM 0 HA GLN A 31 6.056 13.278 -8.379 1.00 2.11 H new ATOM 0 HB2 GLN A 31 4.730 12.057 -6.716 1.00 13.21 H new ATOM 0 HB3 GLN A 31 5.492 12.941 -5.409 1.00 13.21 H new ATOM 0 HG2 GLN A 31 4.210 14.802 -5.723 1.00 3.31 H new ATOM 0 HG3 GLN A 31 4.202 14.643 -7.468 1.00 3.31 H new ATOM 0 HE21 GLN A 31 3.210 12.314 -4.915 1.00 72.41 H new ATOM 0 HE22 GLN A 31 1.535 12.169 -5.458 1.00 72.41 H new ATOM 241 N ALA A 32 7.703 14.768 -5.941 1.00 34.22 N ATOM 242 CA ALA A 32 8.309 16.030 -5.536 1.00 72.51 C ATOM 243 C ALA A 32 9.217 16.578 -6.631 1.00 52.21 C ATOM 244 O ALA A 32 9.445 17.784 -6.714 1.00 5.41 O ATOM 245 CB ALA A 32 9.089 15.850 -4.242 1.00 74.01 C ATOM 0 H ALA A 32 7.914 13.982 -5.326 1.00 34.22 H new ATOM 0 HA ALA A 32 7.509 16.751 -5.368 1.00 72.51 H new ATOM 0 HB1 ALA A 32 9.536 16.801 -3.951 1.00 74.01 H new ATOM 0 HB2 ALA A 32 8.415 15.510 -3.455 1.00 74.01 H new ATOM 0 HB3 ALA A 32 9.875 15.110 -4.391 1.00 74.01 H new ATOM 251 N GLN A 33 9.732 15.685 -7.469 1.00 62.33 N ATOM 252 CA GLN A 33 10.617 16.081 -8.559 1.00 74.34 C ATOM 253 C GLN A 33 10.043 15.657 -9.907 1.00 25.01 C ATOM 254 O GLN A 33 10.808 15.450 -10.849 1.00 44.10 O ATOM 255 CB GLN A 33 12.004 15.466 -8.366 1.00 61.11 C ATOM 256 CG GLN A 33 12.629 15.785 -7.017 1.00 41.31 C ATOM 257 CD GLN A 33 13.778 14.859 -6.672 1.00 71.51 C ATOM 258 OE1 GLN A 33 13.585 13.658 -6.476 1.00 3.44 O ATOM 259 NE2 GLN A 33 14.983 15.411 -6.596 1.00 14.31 N ATOM 0 H GLN A 33 9.552 14.682 -7.415 1.00 62.33 H new ATOM 0 HA GLN A 33 10.704 17.167 -8.547 1.00 74.34 H new ATOM 0 HB2 GLN A 33 11.931 14.384 -8.477 1.00 61.11 H new ATOM 0 HB3 GLN A 33 12.664 15.823 -9.156 1.00 61.11 H new ATOM 0 HG2 GLN A 33 12.986 16.815 -7.021 1.00 41.31 H new ATOM 0 HG3 GLN A 33 11.866 15.715 -6.242 1.00 41.31 H new ATOM 0 HE21 GLN A 33 15.098 16.410 -6.766 1.00 14.31 H new ATOM 0 HE22 GLN A 33 15.794 14.836 -6.368 1.00 14.31 H new ATOM 268 N CYS A 34 8.725 15.538 -9.971 1.00 50.42 N ATOM 269 CA CYS A 34 8.068 15.140 -11.204 1.00 65.34 C ATOM 270 C CYS A 34 7.948 16.372 -12.104 1.00 21.14 C ATOM 271 O CYS A 34 7.397 17.412 -11.741 1.00 64.51 O ATOM 272 CB CYS A 34 6.708 14.492 -10.938 1.00 45.41 C ATOM 273 SG CYS A 34 6.066 13.731 -12.473 1.00 11.31 S ATOM 0 H CYS A 34 8.094 15.710 -9.188 1.00 50.42 H new ATOM 0 HA CYS A 34 8.665 14.380 -11.708 1.00 65.34 H new ATOM 0 HB2 CYS A 34 6.803 13.735 -10.159 1.00 45.41 H new ATOM 0 HB3 CYS A 34 6.005 15.240 -10.572 1.00 45.41 H new ATOM 0 HG CYS A 34 6.720 12.635 -12.720 1.00 11.31 H new ATOM 278 N PRO A 35 8.489 16.238 -13.324 1.00 1.23 N ATOM 279 CA PRO A 35 8.469 17.313 -14.321 1.00 34.11 C ATOM 280 C PRO A 35 7.068 17.573 -14.863 1.00 1.45 C ATOM 281 O PRO A 35 6.827 18.580 -15.531 1.00 33.31 O ATOM 282 CB PRO A 35 9.382 16.785 -15.430 1.00 24.30 C ATOM 283 CG PRO A 35 9.326 15.303 -15.294 1.00 33.15 C ATOM 284 CD PRO A 35 9.162 15.028 -13.824 1.00 53.11 C ATOM 0 HA PRO A 35 8.793 18.265 -13.901 1.00 34.11 H new ATOM 0 HB2 PRO A 35 9.037 17.106 -16.413 1.00 24.30 H new ATOM 0 HB3 PRO A 35 10.401 17.155 -15.314 1.00 24.30 H new ATOM 0 HG2 PRO A 35 8.493 14.890 -15.864 1.00 33.15 H new ATOM 0 HG3 PRO A 35 10.235 14.841 -15.678 1.00 33.15 H new ATOM 0 HD2 PRO A 35 8.565 14.134 -13.647 1.00 53.11 H new ATOM 0 HD3 PRO A 35 10.123 14.872 -13.335 1.00 53.11 H new ATOM 292 N LYS A 36 6.146 16.662 -14.571 1.00 63.33 N ATOM 293 CA LYS A 36 4.768 16.793 -15.028 1.00 41.24 C ATOM 294 C LYS A 36 3.880 17.360 -13.924 1.00 23.40 C ATOM 295 O LYS A 36 2.676 17.537 -14.110 1.00 61.05 O ATOM 296 CB LYS A 36 4.228 15.436 -15.486 1.00 24.15 C ATOM 297 CG LYS A 36 3.905 15.378 -16.967 1.00 54.13 C ATOM 298 CD LYS A 36 5.088 14.876 -17.778 1.00 13.42 C ATOM 299 CE LYS A 36 5.736 16.000 -18.572 1.00 0.34 C ATOM 300 NZ LYS A 36 6.519 15.483 -19.728 1.00 74.41 N ATOM 0 H LYS A 36 6.329 15.824 -14.019 1.00 63.33 H new ATOM 0 HA LYS A 36 4.756 17.484 -15.871 1.00 41.24 H new ATOM 0 HB2 LYS A 36 4.962 14.665 -15.253 1.00 24.15 H new ATOM 0 HB3 LYS A 36 3.328 15.202 -14.917 1.00 24.15 H new ATOM 0 HG2 LYS A 36 3.049 14.723 -17.128 1.00 54.13 H new ATOM 0 HG3 LYS A 36 3.618 16.370 -17.317 1.00 54.13 H new ATOM 0 HD2 LYS A 36 5.825 14.429 -17.111 1.00 13.42 H new ATOM 0 HD3 LYS A 36 4.757 14.092 -18.459 1.00 13.42 H new ATOM 0 HE2 LYS A 36 4.965 16.682 -18.931 1.00 0.34 H new ATOM 0 HE3 LYS A 36 6.391 16.576 -17.918 1.00 0.34 H new ATOM 0 HZ1 LYS A 36 6.945 16.280 -20.243 1.00 74.41 H new ATOM 0 HZ2 LYS A 36 7.271 14.852 -19.384 1.00 74.41 H new ATOM 0 HZ3 LYS A 36 5.889 14.955 -20.366 1.00 74.41 H new ATOM 314 N LYS A 37 4.483 17.642 -12.774 1.00 14.42 N ATOM 315 CA LYS A 37 3.749 18.191 -11.640 1.00 33.41 C ATOM 316 C LYS A 37 3.501 19.685 -11.823 1.00 62.43 C ATOM 317 O LYS A 37 4.376 20.506 -11.550 1.00 12.22 O ATOM 318 CB LYS A 37 4.519 17.947 -10.341 1.00 12.31 C ATOM 319 CG LYS A 37 3.715 17.206 -9.287 1.00 72.42 C ATOM 320 CD LYS A 37 2.906 18.162 -8.427 1.00 52.34 C ATOM 321 CE LYS A 37 2.129 17.422 -7.350 1.00 3.12 C ATOM 322 NZ LYS A 37 1.451 18.360 -6.411 1.00 43.14 N ATOM 0 H LYS A 37 5.478 17.499 -12.603 1.00 14.42 H new ATOM 0 HA LYS A 37 2.785 17.685 -11.585 1.00 33.41 H new ATOM 0 HB2 LYS A 37 5.421 17.377 -10.565 1.00 12.31 H new ATOM 0 HB3 LYS A 37 4.840 18.906 -9.933 1.00 12.31 H new ATOM 0 HG2 LYS A 37 3.045 16.496 -9.772 1.00 72.42 H new ATOM 0 HG3 LYS A 37 4.389 16.628 -8.655 1.00 72.42 H new ATOM 0 HD2 LYS A 37 3.573 18.888 -7.962 1.00 52.34 H new ATOM 0 HD3 LYS A 37 2.214 18.722 -9.056 1.00 52.34 H new ATOM 0 HE2 LYS A 37 1.386 16.776 -7.817 1.00 3.12 H new ATOM 0 HE3 LYS A 37 2.807 16.776 -6.792 1.00 3.12 H new ATOM 0 HZ1 LYS A 37 0.932 17.817 -5.692 1.00 43.14 H new ATOM 0 HZ2 LYS A 37 2.162 18.960 -5.946 1.00 43.14 H new ATOM 0 HZ3 LYS A 37 0.785 18.959 -6.939 1.00 43.14 H new ATOM 464 N ARG A 46 1.489 27.073 -2.409 1.00 4.02 N ATOM 465 CA ARG A 46 2.629 27.882 -2.824 1.00 51.32 C ATOM 466 C ARG A 46 2.184 29.016 -3.742 1.00 53.41 C ATOM 467 O ARG A 46 1.018 29.054 -4.132 1.00 10.31 O ATOM 468 CB ARG A 46 3.667 27.012 -3.536 1.00 72.02 C ATOM 469 CG ARG A 46 5.083 27.556 -3.445 1.00 31.44 C ATOM 470 CD ARG A 46 6.114 26.474 -3.726 1.00 43.33 C ATOM 471 NE ARG A 46 7.475 26.934 -3.462 1.00 0.13 N ATOM 472 CZ ARG A 46 8.143 27.755 -4.265 1.00 22.51 C ATOM 473 NH1 ARG A 46 7.579 28.205 -5.377 1.00 35.12 N ATOM 474 NH2 ARG A 46 9.378 28.127 -3.955 1.00 52.45 N ATOM 0 HA ARG A 46 3.080 28.315 -1.931 1.00 51.32 H new ATOM 0 HB2 ARG A 46 3.644 26.010 -3.108 1.00 72.02 H new ATOM 0 HB3 ARG A 46 3.390 26.917 -4.586 1.00 72.02 H new ATOM 0 HG2 ARG A 46 5.207 28.372 -4.157 1.00 31.44 H new ATOM 0 HG3 ARG A 46 5.251 27.971 -2.451 1.00 31.44 H new ATOM 0 HD2 ARG A 46 5.900 25.601 -3.110 1.00 43.33 H new ATOM 0 HD3 ARG A 46 6.033 26.158 -4.766 1.00 43.33 H new ATOM 0 HE ARG A 46 7.938 26.607 -2.614 1.00 0.13 H new ATOM 0 HH11 ARG A 46 6.629 27.921 -5.618 1.00 35.12 H new ATOM 0 HH12 ARG A 46 8.095 28.835 -5.991 1.00 35.12 H new ATOM 0 HH21 ARG A 46 9.815 27.783 -3.100 1.00 52.45 H new ATOM 0 HH22 ARG A 46 9.891 28.757 -4.572 1.00 52.45 H new ATOM 488 N CYS A 47 3.112 29.906 -4.064 1.00 34.21 N ATOM 489 CA CYS A 47 2.802 31.030 -4.932 1.00 20.25 C ATOM 490 C CYS A 47 3.777 31.008 -6.111 1.00 12.55 C ATOM 491 O CYS A 47 4.990 31.151 -5.956 1.00 71.25 O ATOM 492 CB CYS A 47 2.850 32.359 -4.176 1.00 24.32 C ATOM 493 SG CYS A 47 2.369 33.730 -5.288 1.00 44.42 S ATOM 0 H CYS A 47 4.078 29.871 -3.739 1.00 34.21 H new ATOM 0 HA CYS A 47 1.781 30.936 -5.303 1.00 20.25 H new ATOM 0 HB2 CYS A 47 2.179 32.323 -3.318 1.00 24.32 H new ATOM 0 HB3 CYS A 47 3.854 32.530 -3.788 1.00 24.32 H new ATOM 0 HG CYS A 47 2.280 34.832 -4.605 1.00 44.42 H new ATOM 498 N GLN A 48 3.215 30.828 -7.301 1.00 33.22 N ATOM 499 CA GLN A 48 4.009 30.783 -8.522 1.00 64.14 C ATOM 500 C GLN A 48 4.078 32.159 -9.178 1.00 70.43 C ATOM 501 O GLN A 48 4.181 32.271 -10.401 1.00 22.44 O ATOM 502 CB GLN A 48 3.422 29.766 -9.503 1.00 23.14 C ATOM 503 CG GLN A 48 4.445 28.780 -10.045 1.00 1.53 C ATOM 504 CD GLN A 48 4.948 27.820 -8.985 1.00 44.10 C ATOM 505 OE1 GLN A 48 4.492 27.844 -7.841 1.00 50.31 O ATOM 506 NE2 GLN A 48 5.894 26.967 -9.360 1.00 71.14 N ATOM 0 H GLN A 48 2.212 30.711 -7.446 1.00 33.22 H new ATOM 0 HA GLN A 48 5.020 30.476 -8.255 1.00 64.14 H new ATOM 0 HB2 GLN A 48 2.625 29.213 -9.006 1.00 23.14 H new ATOM 0 HB3 GLN A 48 2.967 30.300 -10.337 1.00 23.14 H new ATOM 0 HG2 GLN A 48 4.000 28.212 -10.862 1.00 1.53 H new ATOM 0 HG3 GLN A 48 5.289 29.330 -10.462 1.00 1.53 H new ATOM 0 HE21 GLN A 48 6.243 26.982 -10.318 1.00 71.14 H new ATOM 0 HE22 GLN A 48 6.271 26.297 -8.690 1.00 71.14 H new ATOM 515 N LEU A 49 4.020 33.202 -8.359 1.00 22.12 N ATOM 516 CA LEU A 49 4.074 34.571 -8.859 1.00 45.24 C ATOM 517 C LEU A 49 5.154 35.371 -8.139 1.00 4.22 C ATOM 518 O LEU A 49 5.795 36.218 -8.762 1.00 30.23 O ATOM 519 CB LEU A 49 2.717 35.254 -8.686 1.00 60.22 C ATOM 520 CG LEU A 49 2.082 35.818 -9.957 1.00 32.11 C ATOM 521 CD1 LEU A 49 0.573 35.627 -9.931 1.00 33.54 C ATOM 522 CD2 LEU A 49 2.431 37.290 -10.120 1.00 61.24 C ATOM 0 H LEU A 49 3.936 33.126 -7.345 1.00 22.12 H new ATOM 0 HA LEU A 49 4.321 34.534 -9.920 1.00 45.24 H new ATOM 0 HB2 LEU A 49 2.025 34.536 -8.246 1.00 60.22 H new ATOM 0 HB3 LEU A 49 2.831 36.067 -7.969 1.00 60.22 H new ATOM 0 HG LEU A 49 2.482 35.273 -10.812 1.00 32.11 H new ATOM 0 HD11 LEU A 49 0.139 36.035 -10.844 1.00 33.54 H new ATOM 0 HD12 LEU A 49 0.342 34.564 -9.863 1.00 33.54 H new ATOM 0 HD13 LEU A 49 0.155 36.145 -9.068 1.00 33.54 H new ATOM 0 HD21 LEU A 49 1.970 37.675 -11.030 1.00 61.24 H new ATOM 0 HD22 LEU A 49 2.060 37.849 -9.261 1.00 61.24 H new ATOM 0 HD23 LEU A 49 3.513 37.402 -10.186 1.00 61.24 H new ATOM 534 N CYS A 50 5.334 35.090 -6.856 1.00 13.31 N ATOM 535 CA CYS A 50 6.336 35.787 -6.069 1.00 4.41 C ATOM 536 C CYS A 50 7.148 34.748 -5.295 1.00 44.12 C ATOM 537 O CYS A 50 7.874 35.058 -4.352 1.00 24.13 O ATOM 538 CB CYS A 50 5.704 36.825 -5.139 1.00 41.13 C ATOM 539 SG CYS A 50 5.012 36.001 -3.659 1.00 71.45 S ATOM 0 H CYS A 50 4.802 34.388 -6.342 1.00 13.31 H new ATOM 0 HA CYS A 50 6.998 36.344 -6.732 1.00 4.41 H new ATOM 0 HB2 CYS A 50 6.451 37.560 -4.840 1.00 41.13 H new ATOM 0 HB3 CYS A 50 4.917 37.366 -5.665 1.00 41.13 H new ATOM 0 HG CYS A 50 3.731 36.216 -3.602 1.00 71.45 H new ATOM 544 N ASN A 51 7.010 33.496 -5.721 1.00 53.24 N ATOM 545 CA ASN A 51 7.718 32.390 -5.087 1.00 25.00 C ATOM 546 C ASN A 51 7.350 32.283 -3.610 1.00 12.42 C ATOM 547 O ASN A 51 8.080 31.689 -2.819 1.00 64.33 O ATOM 548 CB ASN A 51 9.230 32.574 -5.234 1.00 52.45 C ATOM 549 CG ASN A 51 9.623 33.041 -6.623 1.00 41.43 C ATOM 550 OD1 ASN A 51 10.263 34.082 -6.782 1.00 71.54 O ATOM 551 ND2 ASN A 51 9.240 32.273 -7.636 1.00 62.41 N ATOM 0 H ASN A 51 6.414 33.223 -6.503 1.00 53.24 H new ATOM 0 HA ASN A 51 7.420 31.468 -5.586 1.00 25.00 H new ATOM 0 HB2 ASN A 51 9.578 33.298 -4.498 1.00 52.45 H new ATOM 0 HB3 ASN A 51 9.731 31.631 -5.015 1.00 52.45 H new ATOM 0 HD21 ASN A 51 9.474 32.537 -8.593 1.00 62.41 H new ATOM 0 HD22 ASN A 51 8.711 31.419 -7.457 1.00 62.41 H new ATOM 558 N GLY A 52 6.210 32.865 -3.246 1.00 42.34 N ATOM 559 CA GLY A 52 5.764 32.823 -1.866 1.00 50.13 C ATOM 560 C GLY A 52 5.443 31.417 -1.403 1.00 21.33 C ATOM 561 O GLY A 52 5.149 30.540 -2.215 1.00 50.11 O ATOM 0 H GLY A 52 5.589 33.364 -3.882 1.00 42.34 H new ATOM 0 HA2 GLY A 52 6.537 33.246 -1.225 1.00 50.13 H new ATOM 0 HA3 GLY A 52 4.879 33.450 -1.754 1.00 50.13 H new ATOM 565 N MET A 53 5.500 31.199 -0.093 1.00 42.20 N ATOM 566 CA MET A 53 5.213 29.888 0.476 1.00 22.45 C ATOM 567 C MET A 53 4.098 29.978 1.514 1.00 44.21 C ATOM 568 O MET A 53 4.350 30.248 2.688 1.00 64.34 O ATOM 569 CB MET A 53 6.472 29.297 1.114 1.00 42.43 C ATOM 570 CG MET A 53 6.294 27.869 1.602 1.00 65.32 C ATOM 571 SD MET A 53 5.944 26.716 0.261 1.00 31.32 S ATOM 572 CE MET A 53 4.179 26.487 0.465 1.00 23.24 C ATOM 0 H MET A 53 5.742 31.913 0.594 1.00 42.20 H new ATOM 0 HA MET A 53 4.883 29.234 -0.331 1.00 22.45 H new ATOM 0 HB2 MET A 53 7.285 29.325 0.388 1.00 42.43 H new ATOM 0 HB3 MET A 53 6.772 29.924 1.953 1.00 42.43 H new ATOM 0 HG2 MET A 53 7.198 27.552 2.122 1.00 65.32 H new ATOM 0 HG3 MET A 53 5.480 27.835 2.327 1.00 65.32 H new ATOM 0 HE1 MET A 53 3.860 25.604 -0.089 1.00 23.24 H new ATOM 0 HE2 MET A 53 3.949 26.355 1.522 1.00 23.24 H new ATOM 0 HE3 MET A 53 3.652 27.363 0.086 1.00 23.24 H new ATOM 582 N GLY A 54 2.865 29.751 1.074 1.00 42.23 N ATOM 583 CA GLY A 54 1.730 29.812 1.977 1.00 25.01 C ATOM 584 C GLY A 54 0.450 30.213 1.273 1.00 31.43 C ATOM 585 O GLY A 54 -0.542 29.483 1.311 1.00 13.34 O ATOM 0 H GLY A 54 2.631 29.526 0.107 1.00 42.23 H new ATOM 0 HA2 GLY A 54 1.592 28.839 2.448 1.00 25.01 H new ATOM 0 HA3 GLY A 54 1.942 30.525 2.774 1.00 25.01 H new ATOM 589 N HIS A 55 0.468 31.375 0.629 1.00 45.12 N ATOM 590 CA HIS A 55 -0.702 31.872 -0.086 1.00 62.13 C ATOM 591 C HIS A 55 -0.737 31.333 -1.512 1.00 43.35 C ATOM 592 O HIS A 55 0.077 30.490 -1.887 1.00 72.22 O ATOM 593 CB HIS A 55 -0.703 33.402 -0.106 1.00 72.55 C ATOM 594 CG HIS A 55 0.520 33.993 -0.737 1.00 61.21 C ATOM 595 ND1 HIS A 55 1.745 34.040 -0.106 1.00 71.23 N ATOM 596 CD2 HIS A 55 0.701 34.562 -1.952 1.00 65.32 C ATOM 597 CE1 HIS A 55 2.627 34.615 -0.904 1.00 73.22 C ATOM 598 NE2 HIS A 55 2.019 34.940 -2.031 1.00 24.22 N ATOM 0 H HIS A 55 1.280 31.991 0.587 1.00 45.12 H new ATOM 0 HA HIS A 55 -1.592 31.523 0.437 1.00 62.13 H new ATOM 0 HB2 HIS A 55 -1.584 33.750 -0.645 1.00 72.55 H new ATOM 0 HB3 HIS A 55 -0.789 33.771 0.916 1.00 72.55 H new ATOM 0 HD1 HIS A 55 1.940 33.686 0.831 1.00 71.23 H new ATOM 0 HD2 HIS A 55 -0.051 34.694 -2.716 1.00 65.32 H new ATOM 0 HE1 HIS A 55 3.668 34.790 -0.674 1.00 73.22 H new ATOM 606 N ASN A 56 -1.684 31.825 -2.304 1.00 2.32 N ATOM 607 CA ASN A 56 -1.825 31.392 -3.689 1.00 51.02 C ATOM 608 C ASN A 56 -1.623 32.561 -4.648 1.00 40.23 C ATOM 609 O ASN A 56 -1.897 33.712 -4.308 1.00 34.15 O ATOM 610 CB ASN A 56 -3.203 30.768 -3.912 1.00 71.11 C ATOM 611 CG ASN A 56 -3.328 30.113 -5.274 1.00 50.22 C ATOM 612 OD1 ASN A 56 -2.395 29.470 -5.754 1.00 71.42 O ATOM 613 ND2 ASN A 56 -4.486 30.275 -5.905 1.00 53.41 N ATOM 0 H ASN A 56 -2.366 32.524 -2.010 1.00 2.32 H new ATOM 0 HA ASN A 56 -1.058 30.644 -3.889 1.00 51.02 H new ATOM 0 HB2 ASN A 56 -3.393 30.026 -3.136 1.00 71.11 H new ATOM 0 HB3 ASN A 56 -3.968 31.538 -3.811 1.00 71.11 H new ATOM 0 HD21 ASN A 56 -4.628 29.858 -6.825 1.00 53.41 H new ATOM 0 HD22 ASN A 56 -5.233 30.816 -5.469 1.00 53.41 H new ATOM 620 N ALA A 57 -1.140 32.258 -5.850 1.00 32.14 N ATOM 621 CA ALA A 57 -0.904 33.282 -6.859 1.00 11.32 C ATOM 622 C ALA A 57 -2.168 34.092 -7.125 1.00 41.41 C ATOM 623 O ALA A 57 -2.124 35.320 -7.217 1.00 74.52 O ATOM 624 CB ALA A 57 -0.400 32.648 -8.147 1.00 20.21 C ATOM 0 H ALA A 57 -0.905 31.311 -6.147 1.00 32.14 H new ATOM 0 HA ALA A 57 -0.141 33.962 -6.479 1.00 11.32 H new ATOM 0 HB1 ALA A 57 -0.228 33.425 -8.892 1.00 20.21 H new ATOM 0 HB2 ALA A 57 0.533 32.120 -7.952 1.00 20.21 H new ATOM 0 HB3 ALA A 57 -1.144 31.945 -8.522 1.00 20.21 H new ATOM 630 N LYS A 58 -3.295 33.399 -7.250 1.00 65.01 N ATOM 631 CA LYS A 58 -4.572 34.053 -7.505 1.00 53.03 C ATOM 632 C LYS A 58 -4.901 35.053 -6.402 1.00 12.22 C ATOM 633 O LYS A 58 -5.686 35.980 -6.606 1.00 72.43 O ATOM 634 CB LYS A 58 -5.688 33.012 -7.614 1.00 55.53 C ATOM 635 CG LYS A 58 -5.540 32.084 -8.808 1.00 1.22 C ATOM 636 CD LYS A 58 -5.846 32.800 -10.112 1.00 71.44 C ATOM 637 CE LYS A 58 -5.046 32.219 -11.268 1.00 70.24 C ATOM 638 NZ LYS A 58 -5.513 30.853 -11.635 1.00 12.10 N ATOM 0 H LYS A 58 -3.349 32.383 -7.179 1.00 65.01 H new ATOM 0 HA LYS A 58 -4.493 34.593 -8.449 1.00 53.03 H new ATOM 0 HB2 LYS A 58 -5.708 32.416 -6.702 1.00 55.53 H new ATOM 0 HB3 LYS A 58 -6.647 33.525 -7.680 1.00 55.53 H new ATOM 0 HG2 LYS A 58 -4.525 31.688 -8.839 1.00 1.22 H new ATOM 0 HG3 LYS A 58 -6.211 31.232 -8.693 1.00 1.22 H new ATOM 0 HD2 LYS A 58 -6.911 32.722 -10.330 1.00 71.44 H new ATOM 0 HD3 LYS A 58 -5.619 33.861 -10.008 1.00 71.44 H new ATOM 0 HE2 LYS A 58 -5.129 32.876 -12.134 1.00 70.24 H new ATOM 0 HE3 LYS A 58 -3.991 32.181 -10.997 1.00 70.24 H new ATOM 0 HZ1 LYS A 58 -4.943 30.492 -12.426 1.00 12.10 H new ATOM 0 HZ2 LYS A 58 -5.410 30.219 -10.817 1.00 12.10 H new ATOM 0 HZ3 LYS A 58 -6.513 30.892 -11.918 1.00 12.10 H new ATOM 652 N GLN A 59 -4.296 34.861 -5.235 1.00 73.21 N ATOM 653 CA GLN A 59 -4.526 35.748 -4.100 1.00 63.14 C ATOM 654 C GLN A 59 -3.242 36.468 -3.704 1.00 1.52 C ATOM 655 O GLN A 59 -3.165 36.997 -2.596 1.00 50.21 O ATOM 656 CB GLN A 59 -5.069 34.957 -2.909 1.00 61.43 C ATOM 657 CG GLN A 59 -6.027 35.751 -2.037 1.00 33.15 C ATOM 658 CD GLN A 59 -6.114 35.211 -0.623 1.00 74.02 C ATOM 659 OE1 GLN A 59 -5.207 34.524 -0.152 1.00 54.31 O ATOM 660 NE2 GLN A 59 -7.209 35.521 0.063 1.00 61.55 N ATOM 0 H GLN A 59 -3.643 34.100 -5.050 1.00 73.21 H new ATOM 0 HA GLN A 59 -5.263 36.494 -4.398 1.00 63.14 H new ATOM 0 HB2 GLN A 59 -5.579 34.067 -3.277 1.00 61.43 H new ATOM 0 HB3 GLN A 59 -4.233 34.616 -2.298 1.00 61.43 H new ATOM 0 HG2 GLN A 59 -5.705 36.792 -2.005 1.00 33.15 H new ATOM 0 HG3 GLN A 59 -7.019 35.738 -2.488 1.00 33.15 H new ATOM 0 HE21 GLN A 59 -7.935 36.093 -0.367 1.00 61.55 H new ATOM 0 HE22 GLN A 59 -7.323 35.187 1.020 1.00 61.55 H new ATOM 669 N CYS A 60 -2.272 36.475 -4.608 1.00 21.43 N ATOM 670 CA CYS A 60 -1.003 37.131 -4.339 1.00 52.50 C ATOM 671 C CYS A 60 -1.150 38.617 -4.678 1.00 73.24 C ATOM 672 O CYS A 60 -1.627 38.997 -5.748 1.00 24.12 O ATOM 673 CB CYS A 60 0.145 36.480 -5.111 1.00 54.21 C ATOM 674 SG CYS A 60 1.721 37.325 -4.722 1.00 33.14 S ATOM 0 H CYS A 60 -2.340 36.037 -5.527 1.00 21.43 H new ATOM 0 HA CYS A 60 -0.751 37.023 -3.284 1.00 52.50 H new ATOM 0 HB2 CYS A 60 0.216 35.424 -4.851 1.00 54.21 H new ATOM 0 HB3 CYS A 60 -0.050 36.533 -6.182 1.00 54.21 H new ATOM 0 HG CYS A 60 2.690 36.762 -5.382 1.00 33.14 H new