USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 231 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 22 SER OG : rot 160:sc= -0.118 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.207 K(o=0.088,f=-0.89) USER MOD Single : A 1 GLU N :NH3+ -136:sc= 0.0917 (180deg=-0.132) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0364 USER MOD Single : A 13 GLN : amide:sc= -2.07 K(o=-2.1,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.246 -0.400 -0.398 1.00 73.42 N ATOM 2 CA GLU A 1 2.340 -0.107 -1.316 1.00 24.22 C ATOM 3 C GLU A 1 2.081 1.191 -2.075 1.00 22.11 C ATOM 4 O GLU A 1 1.063 1.852 -1.868 1.00 71.21 O ATOM 5 CB GLU A 1 2.529 -1.260 -2.304 1.00 44.12 C ATOM 6 CG GLU A 1 2.732 -2.609 -1.635 1.00 3.33 C ATOM 7 CD GLU A 1 3.258 -3.661 -2.591 1.00 24.40 C ATOM 8 OE1 GLU A 1 2.448 -4.226 -3.355 1.00 33.31 O ATOM 9 OE2 GLU A 1 4.480 -3.920 -2.576 1.00 32.54 O ATOM 0 H1 GLU A 1 1.633 -0.708 0.517 1.00 73.42 H new ATOM 0 H2 GLU A 1 0.670 0.455 -0.260 1.00 73.42 H new ATOM 0 H3 GLU A 1 0.653 -1.157 -0.795 1.00 73.42 H new ATOM 0 HA GLU A 1 3.251 0.012 -0.729 1.00 24.22 H new ATOM 0 HB2 GLU A 1 1.657 -1.315 -2.956 1.00 44.12 H new ATOM 0 HB3 GLU A 1 3.389 -1.046 -2.939 1.00 44.12 H new ATOM 0 HG2 GLU A 1 3.429 -2.497 -0.804 1.00 3.33 H new ATOM 0 HG3 GLU A 1 1.785 -2.947 -1.213 1.00 3.33 H new ATOM 16 N CYS A 2 3.010 1.551 -2.954 1.00 61.33 N ATOM 17 CA CYS A 2 2.885 2.769 -3.744 1.00 52.54 C ATOM 18 C CYS A 2 1.894 2.576 -4.889 1.00 3.20 C ATOM 19 O CYS A 2 1.742 1.472 -5.412 1.00 14.04 O ATOM 20 CB CYS A 2 4.249 3.184 -4.300 1.00 55.50 C ATOM 21 SG CYS A 2 4.863 2.114 -5.640 1.00 34.32 S ATOM 0 H CYS A 2 3.859 1.015 -3.137 1.00 61.33 H new ATOM 0 HA CYS A 2 2.511 3.558 -3.092 1.00 52.54 H new ATOM 0 HB2 CYS A 2 4.183 4.208 -4.668 1.00 55.50 H new ATOM 0 HB3 CYS A 2 4.976 3.184 -3.488 1.00 55.50 H new ATOM 26 N ARG A 3 1.224 3.658 -5.273 1.00 62.31 N ATOM 27 CA ARG A 3 0.248 3.607 -6.355 1.00 11.52 C ATOM 28 C ARG A 3 0.863 4.090 -7.665 1.00 60.12 C ATOM 29 O ARG A 3 1.856 4.817 -7.666 1.00 5.22 O ATOM 30 CB ARG A 3 -0.974 4.461 -6.008 1.00 24.41 C ATOM 31 CG ARG A 3 -1.620 4.089 -4.683 1.00 60.24 C ATOM 32 CD ARG A 3 -3.065 3.655 -4.871 1.00 72.33 C ATOM 33 NE ARG A 3 -3.597 2.994 -3.682 1.00 53.24 N ATOM 34 CZ ARG A 3 -4.678 2.221 -3.693 1.00 4.34 C ATOM 35 NH1 ARG A 3 -5.337 2.013 -4.824 1.00 21.42 N ATOM 36 NH2 ARG A 3 -5.100 1.655 -2.569 1.00 71.25 N ATOM 0 H ARG A 3 1.339 4.580 -4.851 1.00 62.31 H new ATOM 0 HA ARG A 3 -0.065 2.570 -6.481 1.00 11.52 H new ATOM 0 HB2 ARG A 3 -0.677 5.509 -5.976 1.00 24.41 H new ATOM 0 HB3 ARG A 3 -1.713 4.363 -6.803 1.00 24.41 H new ATOM 0 HG2 ARG A 3 -1.055 3.283 -4.215 1.00 60.24 H new ATOM 0 HG3 ARG A 3 -1.580 4.942 -4.005 1.00 60.24 H new ATOM 0 HD2 ARG A 3 -3.677 4.526 -5.106 1.00 72.33 H new ATOM 0 HD3 ARG A 3 -3.132 2.978 -5.723 1.00 72.33 H new ATOM 0 HE ARG A 3 -3.113 3.133 -2.795 1.00 53.24 H new ATOM 0 HH11 ARG A 3 -5.015 2.447 -5.689 1.00 21.42 H new ATOM 0 HH12 ARG A 3 -6.166 1.419 -4.829 1.00 21.42 H new ATOM 0 HH21 ARG A 3 -4.595 1.813 -1.697 1.00 71.25 H new ATOM 0 HH22 ARG A 3 -5.930 1.062 -2.577 1.00 71.25 H new ATOM 50 N TYR A 4 0.267 3.680 -8.779 1.00 35.41 N ATOM 51 CA TYR A 4 0.757 4.067 -10.096 1.00 42.21 C ATOM 52 C TYR A 4 -0.075 5.208 -10.673 1.00 41.14 C ATOM 53 O TYR A 4 -0.935 5.769 -9.994 1.00 70.04 O ATOM 54 CB TYR A 4 0.729 2.869 -11.047 1.00 4.14 C ATOM 55 CG TYR A 4 -0.643 2.254 -11.205 1.00 64.15 C ATOM 56 CD1 TYR A 4 -1.076 1.244 -10.355 1.00 43.12 C ATOM 57 CD2 TYR A 4 -1.506 2.683 -12.206 1.00 13.44 C ATOM 58 CE1 TYR A 4 -2.328 0.679 -10.497 1.00 70.33 C ATOM 59 CE2 TYR A 4 -2.761 2.125 -12.354 1.00 71.23 C ATOM 60 CZ TYR A 4 -3.167 1.123 -11.498 1.00 71.41 C ATOM 61 OH TYR A 4 -4.416 0.563 -11.642 1.00 60.11 O ATOM 0 H TYR A 4 -0.557 3.079 -8.796 1.00 35.41 H new ATOM 0 HA TYR A 4 1.786 4.411 -9.986 1.00 42.21 H new ATOM 0 HB2 TYR A 4 1.092 3.184 -12.025 1.00 4.14 H new ATOM 0 HB3 TYR A 4 1.419 2.109 -10.681 1.00 4.14 H new ATOM 0 HD1 TYR A 4 -0.422 0.895 -9.570 1.00 43.12 H new ATOM 0 HD2 TYR A 4 -1.190 3.466 -12.880 1.00 13.44 H new ATOM 0 HE1 TYR A 4 -2.649 -0.106 -9.828 1.00 70.33 H new ATOM 0 HE2 TYR A 4 -3.421 2.472 -13.136 1.00 71.23 H new ATOM 0 HH TYR A 4 -4.881 0.989 -12.393 1.00 60.11 H new ATOM 71 N TRP A 5 0.188 5.545 -11.931 1.00 15.01 N ATOM 72 CA TRP A 5 -0.537 6.619 -12.601 1.00 71.34 C ATOM 73 C TRP A 5 -2.043 6.435 -12.453 1.00 33.53 C ATOM 74 O TRP A 5 -2.565 5.334 -12.637 1.00 14.20 O ATOM 75 CB TRP A 5 -0.161 6.668 -14.083 1.00 44.01 C ATOM 76 CG TRP A 5 -0.466 7.985 -14.730 1.00 5.21 C ATOM 77 CD1 TRP A 5 -0.152 9.225 -14.251 1.00 41.34 C ATOM 78 CD2 TRP A 5 -1.146 8.193 -15.972 1.00 60.34 C ATOM 79 NE1 TRP A 5 -0.596 10.191 -15.122 1.00 14.33 N ATOM 80 CE2 TRP A 5 -1.209 9.584 -16.186 1.00 22.32 C ATOM 81 CE3 TRP A 5 -1.706 7.339 -16.926 1.00 53.14 C ATOM 82 CZ2 TRP A 5 -1.811 10.137 -17.313 1.00 4.13 C ATOM 83 CZ3 TRP A 5 -2.303 7.890 -18.044 1.00 75.02 C ATOM 84 CH2 TRP A 5 -2.351 9.278 -18.230 1.00 72.04 C ATOM 0 H TRP A 5 0.897 5.091 -12.507 1.00 15.01 H new ATOM 0 HA TRP A 5 -0.257 7.561 -12.130 1.00 71.34 H new ATOM 0 HB2 TRP A 5 0.903 6.458 -14.188 1.00 44.01 H new ATOM 0 HB3 TRP A 5 -0.695 5.879 -14.612 1.00 44.01 H new ATOM 0 HD1 TRP A 5 0.368 9.418 -13.325 1.00 41.34 H new ATOM 0 HE1 TRP A 5 -0.487 11.197 -14.996 1.00 14.33 H new ATOM 0 HE3 TRP A 5 -1.673 6.268 -16.792 1.00 53.14 H new ATOM 0 HZ2 TRP A 5 -1.850 11.207 -17.458 1.00 4.13 H new ATOM 0 HZ3 TRP A 5 -2.740 7.240 -18.787 1.00 75.02 H new ATOM 0 HH2 TRP A 5 -2.824 9.677 -19.115 1.00 72.04 H new ATOM 95 N LEU A 6 -2.737 7.517 -12.119 1.00 11.01 N ATOM 96 CA LEU A 6 -4.185 7.475 -11.946 1.00 20.52 C ATOM 97 C LEU A 6 -4.578 6.433 -10.903 1.00 74.24 C ATOM 98 O LEU A 6 -5.695 5.916 -10.918 1.00 23.11 O ATOM 99 CB LEU A 6 -4.869 7.163 -13.278 1.00 62.12 C ATOM 100 CG LEU A 6 -4.332 7.910 -14.499 1.00 44.32 C ATOM 101 CD1 LEU A 6 -5.226 7.673 -15.706 1.00 64.23 C ATOM 102 CD2 LEU A 6 -4.215 9.399 -14.205 1.00 25.45 C ATOM 0 H LEU A 6 -2.320 8.435 -11.962 1.00 11.01 H new ATOM 0 HA LEU A 6 -4.513 8.454 -11.597 1.00 20.52 H new ATOM 0 HB2 LEU A 6 -4.784 6.093 -13.465 1.00 62.12 H new ATOM 0 HB3 LEU A 6 -5.931 7.386 -13.179 1.00 62.12 H new ATOM 0 HG LEU A 6 -3.338 7.525 -14.727 1.00 44.32 H new ATOM 0 HD11 LEU A 6 -4.828 8.213 -16.565 1.00 64.23 H new ATOM 0 HD12 LEU A 6 -5.259 6.607 -15.931 1.00 64.23 H new ATOM 0 HD13 LEU A 6 -6.233 8.029 -15.489 1.00 64.23 H new ATOM 0 HD21 LEU A 6 -3.831 9.915 -15.085 1.00 25.45 H new ATOM 0 HD22 LEU A 6 -5.197 9.798 -13.950 1.00 25.45 H new ATOM 0 HD23 LEU A 6 -3.533 9.552 -13.369 1.00 25.45 H new ATOM 114 N GLY A 7 -3.653 6.131 -9.997 1.00 72.54 N ATOM 115 CA GLY A 7 -3.923 5.154 -8.959 1.00 32.51 C ATOM 116 C GLY A 7 -4.899 5.668 -7.919 1.00 22.51 C ATOM 117 O GLY A 7 -5.768 4.931 -7.455 1.00 70.31 O ATOM 0 H GLY A 7 -2.722 6.546 -9.964 1.00 72.54 H new ATOM 0 HA2 GLY A 7 -4.324 4.248 -9.413 1.00 32.51 H new ATOM 0 HA3 GLY A 7 -2.988 4.879 -8.471 1.00 32.51 H new ATOM 121 N GLY A 8 -4.754 6.937 -7.550 1.00 31.33 N ATOM 122 CA GLY A 8 -5.635 7.526 -6.559 1.00 14.21 C ATOM 123 C GLY A 8 -4.978 7.651 -5.199 1.00 3.01 C ATOM 124 O GLY A 8 -5.149 6.789 -4.336 1.00 53.04 O ATOM 0 H GLY A 8 -4.042 7.567 -7.920 1.00 31.33 H new ATOM 0 HA2 GLY A 8 -5.950 8.513 -6.899 1.00 14.21 H new ATOM 0 HA3 GLY A 8 -6.535 6.917 -6.470 1.00 14.21 H new ATOM 128 N CYS A 9 -4.221 8.726 -5.006 1.00 1.01 N ATOM 129 CA CYS A 9 -3.533 8.960 -3.742 1.00 43.52 C ATOM 130 C CYS A 9 -4.493 9.517 -2.695 1.00 41.40 C ATOM 131 O CYS A 9 -5.701 9.591 -2.922 1.00 25.33 O ATOM 132 CB CYS A 9 -2.365 9.928 -3.945 1.00 70.02 C ATOM 133 SG CYS A 9 -2.872 11.651 -4.253 1.00 24.44 S ATOM 0 H CYS A 9 -4.068 9.449 -5.709 1.00 1.01 H new ATOM 0 HA CYS A 9 -3.148 8.005 -3.385 1.00 43.52 H new ATOM 0 HB2 CYS A 9 -1.727 9.901 -3.062 1.00 70.02 H new ATOM 0 HB3 CYS A 9 -1.762 9.582 -4.785 1.00 70.02 H new ATOM 138 N SER A 10 -3.947 9.909 -1.548 1.00 63.31 N ATOM 139 CA SER A 10 -4.754 10.456 -0.464 1.00 74.23 C ATOM 140 C SER A 10 -3.901 11.302 0.475 1.00 10.14 C ATOM 141 O SER A 10 -2.748 11.610 0.176 1.00 23.12 O ATOM 142 CB SER A 10 -5.428 9.327 0.318 1.00 31.20 C ATOM 143 OG SER A 10 -6.651 9.760 0.888 1.00 51.23 O ATOM 0 H SER A 10 -2.949 9.858 -1.346 1.00 63.31 H new ATOM 0 HA SER A 10 -5.522 11.094 -0.902 1.00 74.23 H new ATOM 0 HB2 SER A 10 -5.611 8.481 -0.344 1.00 31.20 H new ATOM 0 HB3 SER A 10 -4.760 8.977 1.105 1.00 31.20 H new ATOM 0 HG SER A 10 -7.062 9.020 1.381 1.00 51.23 H new ATOM 149 N ALA A 11 -4.477 11.675 1.613 1.00 33.04 N ATOM 150 CA ALA A 11 -3.770 12.484 2.599 1.00 73.24 C ATOM 151 C ALA A 11 -2.712 11.662 3.327 1.00 73.54 C ATOM 152 O ALA A 11 -1.759 12.208 3.880 1.00 14.41 O ATOM 153 CB ALA A 11 -4.753 13.082 3.594 1.00 54.33 C ATOM 0 H ALA A 11 -5.432 11.430 1.875 1.00 33.04 H new ATOM 0 HA ALA A 11 -3.265 13.294 2.073 1.00 73.24 H new ATOM 0 HB1 ALA A 11 -4.211 13.683 4.324 1.00 54.33 H new ATOM 0 HB2 ALA A 11 -5.469 13.711 3.065 1.00 54.33 H new ATOM 0 HB3 ALA A 11 -5.284 12.280 4.107 1.00 54.33 H new ATOM 159 N GLY A 12 -2.887 10.343 3.323 1.00 53.45 N ATOM 160 CA GLY A 12 -1.940 9.467 3.987 1.00 40.33 C ATOM 161 C GLY A 12 -1.406 8.387 3.067 1.00 33.21 C ATOM 162 O GLY A 12 -0.911 7.360 3.529 1.00 21.53 O ATOM 0 H GLY A 12 -3.668 9.866 2.872 1.00 53.45 H new ATOM 0 HA2 GLY A 12 -1.108 10.059 4.369 1.00 40.33 H new ATOM 0 HA3 GLY A 12 -2.421 9.002 4.847 1.00 40.33 H new ATOM 166 N GLN A 13 -1.509 8.618 1.762 1.00 11.54 N ATOM 167 CA GLN A 13 -1.035 7.655 0.776 1.00 23.13 C ATOM 168 C GLN A 13 0.207 8.176 0.060 1.00 73.24 C ATOM 169 O GLN A 13 0.633 9.310 0.278 1.00 41.31 O ATOM 170 CB GLN A 13 -2.136 7.351 -0.241 1.00 65.52 C ATOM 171 CG GLN A 13 -2.885 6.058 0.041 1.00 2.43 C ATOM 172 CD GLN A 13 -3.778 5.638 -1.109 1.00 54.40 C ATOM 173 OE1 GLN A 13 -4.964 5.364 -0.921 1.00 61.41 O ATOM 174 NE2 GLN A 13 -3.213 5.587 -2.310 1.00 33.34 N ATOM 0 H GLN A 13 -1.917 9.464 1.363 1.00 11.54 H new ATOM 0 HA GLN A 13 -0.771 6.736 1.300 1.00 23.13 H new ATOM 0 HB2 GLN A 13 -2.847 8.178 -0.253 1.00 65.52 H new ATOM 0 HB3 GLN A 13 -1.695 7.296 -1.236 1.00 65.52 H new ATOM 0 HG2 GLN A 13 -2.167 5.264 0.247 1.00 2.43 H new ATOM 0 HG3 GLN A 13 -3.490 6.182 0.939 1.00 2.43 H new ATOM 0 HE21 GLN A 13 -2.227 5.822 -2.420 1.00 33.34 H new ATOM 0 HE22 GLN A 13 -3.765 5.312 -3.122 1.00 33.34 H new ATOM 183 N THR A 14 0.784 7.339 -0.798 1.00 0.44 N ATOM 184 CA THR A 14 1.977 7.715 -1.545 1.00 63.44 C ATOM 185 C THR A 14 1.884 7.256 -2.996 1.00 54.53 C ATOM 186 O THR A 14 1.012 6.463 -3.353 1.00 31.05 O ATOM 187 CB THR A 14 3.248 7.118 -0.912 1.00 22.04 C ATOM 188 OG1 THR A 14 3.064 6.959 0.499 1.00 35.24 O ATOM 189 CG2 THR A 14 4.453 8.009 -1.173 1.00 51.22 C ATOM 0 H THR A 14 0.444 6.397 -0.992 1.00 0.44 H new ATOM 0 HA THR A 14 2.040 8.803 -1.513 1.00 63.44 H new ATOM 0 HB THR A 14 3.430 6.144 -1.367 1.00 22.04 H new ATOM 0 HG1 THR A 14 3.876 6.578 0.894 1.00 35.24 H new ATOM 0 HG21 THR A 14 5.338 7.567 -0.716 1.00 51.22 H new ATOM 0 HG22 THR A 14 4.609 8.105 -2.248 1.00 51.22 H new ATOM 0 HG23 THR A 14 4.277 8.995 -0.742 1.00 51.22 H new ATOM 197 N CYS A 15 2.787 7.760 -3.830 1.00 51.34 N ATOM 198 CA CYS A 15 2.807 7.403 -5.244 1.00 31.13 C ATOM 199 C CYS A 15 4.169 6.844 -5.644 1.00 61.22 C ATOM 200 O CYS A 15 5.208 7.324 -5.189 1.00 32.41 O ATOM 201 CB CYS A 15 2.471 8.622 -6.104 1.00 54.24 C ATOM 202 SG CYS A 15 0.812 9.312 -5.801 1.00 1.11 S ATOM 0 H CYS A 15 3.515 8.417 -3.551 1.00 51.34 H new ATOM 0 HA CYS A 15 2.054 6.632 -5.409 1.00 31.13 H new ATOM 0 HB2 CYS A 15 3.214 9.398 -5.921 1.00 54.24 H new ATOM 0 HB3 CYS A 15 2.551 8.345 -7.155 1.00 54.24 H new ATOM 207 N CYS A 16 4.157 5.827 -6.499 1.00 72.31 N ATOM 208 CA CYS A 16 5.390 5.201 -6.962 1.00 13.11 C ATOM 209 C CYS A 16 6.340 6.241 -7.549 1.00 22.23 C ATOM 210 O CYS A 16 5.994 7.416 -7.672 1.00 31.20 O ATOM 211 CB CYS A 16 5.080 4.129 -8.008 1.00 64.42 C ATOM 212 SG CYS A 16 4.114 2.723 -7.369 1.00 24.32 S ATOM 0 H CYS A 16 3.306 5.418 -6.886 1.00 72.31 H new ATOM 0 HA CYS A 16 5.875 4.733 -6.105 1.00 13.11 H new ATOM 0 HB2 CYS A 16 4.533 4.588 -8.831 1.00 64.42 H new ATOM 0 HB3 CYS A 16 6.018 3.755 -8.418 1.00 64.42 H new ATOM 217 N LYS A 17 7.540 5.800 -7.910 1.00 25.23 N ATOM 218 CA LYS A 17 8.542 6.690 -8.485 1.00 71.32 C ATOM 219 C LYS A 17 8.043 7.298 -9.792 1.00 73.41 C ATOM 220 O LYS A 17 7.163 6.742 -10.451 1.00 11.13 O ATOM 221 CB LYS A 17 9.848 5.931 -8.729 1.00 62.04 C ATOM 222 CG LYS A 17 11.076 6.825 -8.752 1.00 52.11 C ATOM 223 CD LYS A 17 12.051 6.462 -7.645 1.00 32.12 C ATOM 224 CE LYS A 17 11.766 7.245 -6.372 1.00 72.42 C ATOM 225 NZ LYS A 17 11.201 6.377 -5.302 1.00 22.31 N ATOM 0 H LYS A 17 7.843 4.831 -7.815 1.00 25.23 H new ATOM 0 HA LYS A 17 8.725 7.497 -7.776 1.00 71.32 H new ATOM 0 HB2 LYS A 17 9.972 5.178 -7.951 1.00 62.04 H new ATOM 0 HB3 LYS A 17 9.778 5.400 -9.678 1.00 62.04 H new ATOM 0 HG2 LYS A 17 11.573 6.738 -9.718 1.00 52.11 H new ATOM 0 HG3 LYS A 17 10.771 7.866 -8.643 1.00 52.11 H new ATOM 0 HD2 LYS A 17 11.987 5.394 -7.438 1.00 32.12 H new ATOM 0 HD3 LYS A 17 13.070 6.662 -7.976 1.00 32.12 H new ATOM 0 HE2 LYS A 17 12.687 7.707 -6.016 1.00 72.42 H new ATOM 0 HE3 LYS A 17 11.068 8.053 -6.591 1.00 72.42 H new ATOM 0 HZ1 LYS A 17 11.021 6.947 -4.451 1.00 22.31 H new ATOM 0 HZ2 LYS A 17 10.309 5.955 -5.632 1.00 22.31 H new ATOM 0 HZ3 LYS A 17 11.878 5.621 -5.075 1.00 22.31 H new ATOM 239 N HIS A 18 8.611 8.441 -10.163 1.00 31.31 N ATOM 240 CA HIS A 18 8.225 9.123 -11.393 1.00 75.30 C ATOM 241 C HIS A 18 6.758 9.541 -11.345 1.00 1.02 C ATOM 242 O HIS A 18 6.133 9.772 -12.381 1.00 2.43 O ATOM 243 CB HIS A 18 8.469 8.218 -12.601 1.00 45.21 C ATOM 244 CG HIS A 18 9.764 8.493 -13.303 1.00 12.23 C ATOM 245 ND1 HIS A 18 9.848 8.740 -14.657 1.00 24.23 N ATOM 246 CD2 HIS A 18 11.030 8.561 -12.830 1.00 2.35 C ATOM 247 CE1 HIS A 18 11.111 8.946 -14.986 1.00 51.04 C ATOM 248 NE2 HIS A 18 11.848 8.844 -13.896 1.00 25.35 N ATOM 0 H HIS A 18 9.340 8.914 -9.629 1.00 31.31 H new ATOM 0 HA HIS A 18 8.838 10.019 -11.490 1.00 75.30 H new ATOM 0 HB2 HIS A 18 8.456 7.178 -12.274 1.00 45.21 H new ATOM 0 HB3 HIS A 18 7.649 8.340 -13.308 1.00 45.21 H new ATOM 0 HD2 HIS A 18 11.339 8.419 -11.805 1.00 2.35 H new ATOM 0 HE1 HIS A 18 11.478 9.161 -15.979 1.00 51.04 H new ATOM 0 HE2 HIS A 18 12.861 8.957 -13.852 1.00 25.35 H new ATOM 256 N LEU A 19 6.214 9.635 -10.136 1.00 44.44 N ATOM 257 CA LEU A 19 4.821 10.025 -9.953 1.00 13.22 C ATOM 258 C LEU A 19 4.662 10.921 -8.728 1.00 64.41 C ATOM 259 O LEU A 19 5.512 10.927 -7.837 1.00 35.13 O ATOM 260 CB LEU A 19 3.938 8.784 -9.809 1.00 2.11 C ATOM 261 CG LEU A 19 3.947 7.814 -10.990 1.00 71.45 C ATOM 262 CD1 LEU A 19 3.747 6.385 -10.509 1.00 64.12 C ATOM 263 CD2 LEU A 19 2.873 8.193 -12.000 1.00 44.01 C ATOM 0 H LEU A 19 6.717 9.446 -9.269 1.00 44.44 H new ATOM 0 HA LEU A 19 4.508 10.586 -10.834 1.00 13.22 H new ATOM 0 HB2 LEU A 19 4.251 8.242 -8.917 1.00 2.11 H new ATOM 0 HB3 LEU A 19 2.912 9.110 -9.640 1.00 2.11 H new ATOM 0 HG LEU A 19 4.918 7.878 -11.480 1.00 71.45 H new ATOM 0 HD11 LEU A 19 3.756 5.709 -11.364 1.00 64.12 H new ATOM 0 HD12 LEU A 19 4.551 6.116 -9.824 1.00 64.12 H new ATOM 0 HD13 LEU A 19 2.790 6.305 -9.994 1.00 64.12 H new ATOM 0 HD21 LEU A 19 2.894 7.492 -12.834 1.00 44.01 H new ATOM 0 HD22 LEU A 19 1.895 8.158 -11.521 1.00 44.01 H new ATOM 0 HD23 LEU A 19 3.060 9.201 -12.369 1.00 44.01 H new ATOM 275 N VAL A 20 3.568 11.675 -8.690 1.00 23.51 N ATOM 276 CA VAL A 20 3.296 12.571 -7.573 1.00 5.40 C ATOM 277 C VAL A 20 1.814 12.572 -7.217 1.00 21.01 C ATOM 278 O VAL A 20 0.953 12.497 -8.094 1.00 44.44 O ATOM 279 CB VAL A 20 3.738 14.013 -7.890 1.00 74.42 C ATOM 280 CG1 VAL A 20 5.254 14.126 -7.858 1.00 40.33 C ATOM 281 CG2 VAL A 20 3.190 14.452 -9.240 1.00 10.03 C ATOM 0 H VAL A 20 2.856 11.683 -9.420 1.00 23.51 H new ATOM 0 HA VAL A 20 3.870 12.201 -6.723 1.00 5.40 H new ATOM 0 HB VAL A 20 3.333 14.676 -7.126 1.00 74.42 H new ATOM 0 HG11 VAL A 20 5.547 15.151 -8.084 1.00 40.33 H new ATOM 0 HG12 VAL A 20 5.618 13.855 -6.867 1.00 40.33 H new ATOM 0 HG13 VAL A 20 5.685 13.453 -8.600 1.00 40.33 H new ATOM 0 HG21 VAL A 20 3.511 15.472 -9.449 1.00 10.03 H new ATOM 0 HG22 VAL A 20 3.565 13.787 -10.018 1.00 10.03 H new ATOM 0 HG23 VAL A 20 2.101 14.411 -9.221 1.00 10.03 H new ATOM 291 N CYS A 21 1.522 12.657 -5.923 1.00 41.24 N ATOM 292 CA CYS A 21 0.143 12.668 -5.449 1.00 65.22 C ATOM 293 C CYS A 21 -0.556 13.967 -5.839 1.00 3.02 C ATOM 294 O CYS A 21 -0.442 14.977 -5.145 1.00 10.50 O ATOM 295 CB CYS A 21 0.103 12.490 -3.930 1.00 62.32 C ATOM 296 SG CYS A 21 -1.551 12.711 -3.199 1.00 44.52 S ATOM 0 H CYS A 21 2.222 12.719 -5.184 1.00 41.24 H new ATOM 0 HA CYS A 21 -0.384 11.838 -5.919 1.00 65.22 H new ATOM 0 HB2 CYS A 21 0.468 11.493 -3.682 1.00 62.32 H new ATOM 0 HB3 CYS A 21 0.789 13.203 -3.473 1.00 62.32 H new ATOM 301 N SER A 22 -1.279 13.932 -6.953 1.00 53.02 N ATOM 302 CA SER A 22 -1.994 15.107 -7.438 1.00 33.04 C ATOM 303 C SER A 22 -3.240 15.370 -6.597 1.00 21.23 C ATOM 304 O SER A 22 -4.266 14.711 -6.765 1.00 54.35 O ATOM 305 CB SER A 22 -2.385 14.923 -8.905 1.00 54.12 C ATOM 306 OG SER A 22 -2.617 16.173 -9.532 1.00 24.12 O ATOM 0 H SER A 22 -1.385 13.103 -7.537 1.00 53.02 H new ATOM 0 HA SER A 22 -1.330 15.967 -7.352 1.00 33.04 H new ATOM 0 HB2 SER A 22 -1.593 14.390 -9.431 1.00 54.12 H new ATOM 0 HB3 SER A 22 -3.282 14.307 -8.971 1.00 54.12 H new ATOM 0 HG SER A 22 -2.548 16.069 -10.504 1.00 24.12 H new ATOM 312 N ARG A 23 -3.141 16.337 -5.690 1.00 71.24 N ATOM 313 CA ARG A 23 -4.258 16.687 -4.822 1.00 34.33 C ATOM 314 C ARG A 23 -5.374 17.359 -5.616 1.00 14.44 C ATOM 315 O ARG A 23 -6.522 17.407 -5.174 1.00 35.44 O ATOM 316 CB ARG A 23 -3.788 17.612 -3.698 1.00 40.31 C ATOM 317 CG ARG A 23 -2.536 17.122 -2.989 1.00 35.23 C ATOM 318 CD ARG A 23 -2.130 18.061 -1.864 1.00 24.32 C ATOM 319 NE ARG A 23 -1.354 19.197 -2.353 1.00 44.11 N ATOM 320 CZ ARG A 23 -0.952 20.200 -1.580 1.00 64.22 C ATOM 321 NH1 ARG A 23 -1.250 20.206 -0.288 1.00 52.55 N ATOM 322 NH2 ARG A 23 -0.249 21.199 -2.099 1.00 63.52 N ATOM 0 H ARG A 23 -2.299 16.892 -5.538 1.00 71.24 H new ATOM 0 HA ARG A 23 -4.649 15.767 -4.386 1.00 34.33 H new ATOM 0 HB2 ARG A 23 -3.598 18.603 -4.110 1.00 40.31 H new ATOM 0 HB3 ARG A 23 -4.590 17.719 -2.968 1.00 40.31 H new ATOM 0 HG2 ARG A 23 -2.711 16.124 -2.586 1.00 35.23 H new ATOM 0 HG3 ARG A 23 -1.720 17.037 -3.706 1.00 35.23 H new ATOM 0 HD2 ARG A 23 -3.023 18.424 -1.355 1.00 24.32 H new ATOM 0 HD3 ARG A 23 -1.544 17.512 -1.127 1.00 24.32 H new ATOM 0 HE ARG A 23 -1.107 19.222 -3.342 1.00 44.11 H new ATOM 0 HH11 ARG A 23 -1.789 19.439 0.115 1.00 52.55 H new ATOM 0 HH12 ARG A 23 -0.940 20.977 0.303 1.00 52.55 H new ATOM 0 HH21 ARG A 23 -0.017 21.197 -3.092 1.00 63.52 H new ATOM 0 HH22 ARG A 23 0.059 21.969 -1.505 1.00 63.52 H new ATOM 336 N ARG A 24 -5.029 17.879 -6.789 1.00 63.41 N ATOM 337 CA ARG A 24 -6.001 18.550 -7.644 1.00 24.04 C ATOM 338 C ARG A 24 -6.733 17.545 -8.527 1.00 73.15 C ATOM 339 O ARG A 24 -7.958 17.585 -8.648 1.00 52.41 O ATOM 340 CB ARG A 24 -5.307 19.600 -8.514 1.00 31.13 C ATOM 341 CG ARG A 24 -4.883 20.842 -7.747 1.00 41.13 C ATOM 342 CD ARG A 24 -5.208 22.111 -8.520 1.00 2.24 C ATOM 343 NE ARG A 24 -4.094 23.055 -8.515 1.00 4.33 N ATOM 344 CZ ARG A 24 -4.025 24.115 -9.313 1.00 23.03 C ATOM 345 NH1 ARG A 24 -5.001 24.364 -10.175 1.00 2.43 N ATOM 346 NH2 ARG A 24 -2.978 24.928 -9.249 1.00 51.11 N ATOM 0 H ARG A 24 -4.083 17.849 -7.169 1.00 63.41 H new ATOM 0 HA ARG A 24 -6.732 19.044 -7.004 1.00 24.04 H new ATOM 0 HB2 ARG A 24 -4.428 19.152 -8.978 1.00 31.13 H new ATOM 0 HB3 ARG A 24 -5.979 19.893 -9.321 1.00 31.13 H new ATOM 0 HG2 ARG A 24 -5.387 20.864 -6.781 1.00 41.13 H new ATOM 0 HG3 ARG A 24 -3.812 20.800 -7.547 1.00 41.13 H new ATOM 0 HD2 ARG A 24 -5.461 21.854 -9.549 1.00 2.24 H new ATOM 0 HD3 ARG A 24 -6.087 22.586 -8.085 1.00 2.24 H new ATOM 0 HE ARG A 24 -3.327 22.892 -7.863 1.00 4.33 H new ATOM 0 HH11 ARG A 24 -5.807 23.741 -10.227 1.00 2.43 H new ATOM 0 HH12 ARG A 24 -4.946 25.178 -10.787 1.00 2.43 H new ATOM 0 HH21 ARG A 24 -2.225 24.739 -8.587 1.00 51.11 H new ATOM 0 HH22 ARG A 24 -2.926 25.742 -9.862 1.00 51.11 H new ATOM 360 N HIS A 25 -5.975 16.644 -9.144 1.00 72.13 N ATOM 361 CA HIS A 25 -6.552 15.628 -10.017 1.00 74.04 C ATOM 362 C HIS A 25 -7.209 14.519 -9.201 1.00 15.44 C ATOM 363 O HIS A 25 -8.175 13.898 -9.643 1.00 21.04 O ATOM 364 CB HIS A 25 -5.476 15.037 -10.928 1.00 71.23 C ATOM 365 CG HIS A 25 -5.194 15.869 -12.141 1.00 55.31 C ATOM 366 ND1 HIS A 25 -5.812 15.662 -13.356 1.00 60.34 N ATOM 367 CD2 HIS A 25 -4.357 16.917 -12.321 1.00 3.24 C ATOM 368 CE1 HIS A 25 -5.365 16.545 -14.231 1.00 61.34 C ATOM 369 NE2 HIS A 25 -4.481 17.319 -13.628 1.00 20.41 N ATOM 0 H HIS A 25 -4.960 16.597 -9.056 1.00 72.13 H new ATOM 0 HA HIS A 25 -7.316 16.104 -10.631 1.00 74.04 H new ATOM 0 HB2 HIS A 25 -4.555 14.917 -10.358 1.00 71.23 H new ATOM 0 HB3 HIS A 25 -5.787 14.041 -11.245 1.00 71.23 H new ATOM 0 HD1 HIS A 25 -6.506 14.940 -13.549 1.00 60.34 H new ATOM 0 HD2 HIS A 25 -3.711 17.356 -11.575 1.00 3.24 H new ATOM 0 HE1 HIS A 25 -5.671 16.621 -15.264 1.00 61.34 H new ATOM 377 N GLY A 26 -6.678 14.276 -8.006 1.00 52.41 N ATOM 378 CA GLY A 26 -7.225 13.242 -7.147 1.00 51.24 C ATOM 379 C GLY A 26 -6.582 11.890 -7.386 1.00 0.51 C ATOM 380 O GLY A 26 -7.117 10.860 -6.975 1.00 45.43 O ATOM 0 H GLY A 26 -5.879 14.777 -7.618 1.00 52.41 H new ATOM 0 HA2 GLY A 26 -7.085 13.528 -6.105 1.00 51.24 H new ATOM 0 HA3 GLY A 26 -8.299 13.165 -7.315 1.00 51.24 H new ATOM 384 N TRP A 27 -5.433 11.893 -8.052 1.00 52.32 N ATOM 385 CA TRP A 27 -4.717 10.657 -8.346 1.00 74.13 C ATOM 386 C TRP A 27 -3.252 10.938 -8.661 1.00 32.25 C ATOM 387 O TRP A 27 -2.878 12.071 -8.963 1.00 51.25 O ATOM 388 CB TRP A 27 -5.374 9.931 -9.522 1.00 22.35 C ATOM 389 CG TRP A 27 -5.397 10.741 -10.782 1.00 54.01 C ATOM 390 CD1 TRP A 27 -4.318 11.217 -11.471 1.00 73.40 C ATOM 391 CD2 TRP A 27 -6.557 11.172 -11.502 1.00 53.03 C ATOM 392 NE1 TRP A 27 -4.738 11.917 -12.576 1.00 43.31 N ATOM 393 CE2 TRP A 27 -6.107 11.904 -12.618 1.00 63.14 C ATOM 394 CE3 TRP A 27 -7.932 11.009 -11.314 1.00 54.23 C ATOM 395 CZ2 TRP A 27 -6.983 12.471 -13.539 1.00 53.42 C ATOM 396 CZ3 TRP A 27 -8.801 11.573 -12.229 1.00 11.40 C ATOM 397 CH2 TRP A 27 -8.324 12.296 -13.330 1.00 54.45 C ATOM 0 H TRP A 27 -4.977 12.737 -8.399 1.00 52.32 H new ATOM 0 HA TRP A 27 -4.763 10.020 -7.462 1.00 74.13 H new ATOM 0 HB2 TRP A 27 -4.841 8.999 -9.708 1.00 22.35 H new ATOM 0 HB3 TRP A 27 -6.396 9.665 -9.251 1.00 22.35 H new ATOM 0 HD1 TRP A 27 -3.287 11.065 -11.189 1.00 73.40 H new ATOM 0 HE1 TRP A 27 -4.129 12.373 -13.255 1.00 43.31 H new ATOM 0 HE3 TRP A 27 -8.309 10.452 -10.469 1.00 54.23 H new ATOM 0 HZ2 TRP A 27 -6.617 13.029 -14.388 1.00 53.42 H new ATOM 0 HZ3 TRP A 27 -9.866 11.454 -12.093 1.00 11.40 H new ATOM 0 HH2 TRP A 27 -9.029 12.724 -14.028 1.00 54.45 H new ATOM 408 N CYS A 28 -2.426 9.900 -8.587 1.00 31.42 N ATOM 409 CA CYS A 28 -1.001 10.034 -8.863 1.00 51.43 C ATOM 410 C CYS A 28 -0.763 10.410 -10.323 1.00 53.10 C ATOM 411 O CYS A 28 -1.238 9.733 -11.235 1.00 63.30 O ATOM 412 CB CYS A 28 -0.271 8.730 -8.535 1.00 50.54 C ATOM 413 SG CYS A 28 -0.509 8.155 -6.823 1.00 40.33 S ATOM 0 H CYS A 28 -2.720 8.956 -8.338 1.00 31.42 H new ATOM 0 HA CYS A 28 -0.608 10.831 -8.232 1.00 51.43 H new ATOM 0 HB2 CYS A 28 -0.613 7.953 -9.219 1.00 50.54 H new ATOM 0 HB3 CYS A 28 0.795 8.867 -8.716 1.00 50.54 H new ATOM 418 N VAL A 29 -0.025 11.495 -10.537 1.00 31.35 N ATOM 419 CA VAL A 29 0.277 11.960 -11.885 1.00 4.54 C ATOM 420 C VAL A 29 1.770 11.864 -12.177 1.00 64.14 C ATOM 421 O VAL A 29 2.587 11.753 -11.263 1.00 14.25 O ATOM 422 CB VAL A 29 -0.182 13.416 -12.092 1.00 31.11 C ATOM 423 CG1 VAL A 29 -1.700 13.507 -12.056 1.00 0.13 C ATOM 424 CG2 VAL A 29 0.440 14.325 -11.043 1.00 1.11 C ATOM 0 H VAL A 29 0.375 12.068 -9.794 1.00 31.35 H new ATOM 0 HA VAL A 29 -0.268 11.313 -12.573 1.00 4.54 H new ATOM 0 HB VAL A 29 0.155 13.749 -13.074 1.00 31.11 H new ATOM 0 HG11 VAL A 29 -2.006 14.543 -12.204 1.00 0.13 H new ATOM 0 HG12 VAL A 29 -2.121 12.888 -12.848 1.00 0.13 H new ATOM 0 HG13 VAL A 29 -2.063 13.156 -11.090 1.00 0.13 H new ATOM 0 HG21 VAL A 29 0.105 15.350 -11.205 1.00 1.11 H new ATOM 0 HG22 VAL A 29 0.135 13.996 -10.050 1.00 1.11 H new ATOM 0 HG23 VAL A 29 1.526 14.282 -11.122 1.00 1.11 H new ATOM 434 N TRP A 30 2.120 11.907 -13.458 1.00 23.13 N ATOM 435 CA TRP A 30 3.517 11.825 -13.871 1.00 75.45 C ATOM 436 C TRP A 30 4.333 12.959 -13.262 1.00 13.01 C ATOM 437 O TRP A 30 3.972 14.130 -13.382 1.00 72.14 O ATOM 438 CB TRP A 30 3.621 11.867 -15.397 1.00 21.01 C ATOM 439 CG TRP A 30 3.045 10.656 -16.066 1.00 31.34 C ATOM 440 CD1 TRP A 30 2.121 10.636 -17.071 1.00 14.31 C ATOM 441 CD2 TRP A 30 3.354 9.288 -15.775 1.00 54.22 C ATOM 442 NE1 TRP A 30 1.836 9.339 -17.423 1.00 21.12 N ATOM 443 CE2 TRP A 30 2.580 8.493 -16.643 1.00 40.15 C ATOM 444 CE3 TRP A 30 4.209 8.658 -14.868 1.00 64.10 C ATOM 445 CZ2 TRP A 30 2.638 7.102 -16.628 1.00 54.12 C ATOM 446 CZ3 TRP A 30 4.265 7.277 -14.854 1.00 1.21 C ATOM 447 CH2 TRP A 30 3.484 6.511 -15.730 1.00 10.54 C ATOM 0 H TRP A 30 1.457 11.998 -14.228 1.00 23.13 H new ATOM 0 HA TRP A 30 3.922 10.879 -13.511 1.00 75.45 H new ATOM 0 HB2 TRP A 30 3.107 12.755 -15.765 1.00 21.01 H new ATOM 0 HB3 TRP A 30 4.669 11.965 -15.680 1.00 21.01 H new ATOM 0 HD1 TRP A 30 1.679 11.512 -17.523 1.00 14.31 H new ATOM 0 HE1 TRP A 30 1.178 9.052 -18.147 1.00 21.12 H new ATOM 0 HE3 TRP A 30 4.816 9.240 -14.190 1.00 64.10 H new ATOM 0 HZ2 TRP A 30 2.036 6.510 -17.302 1.00 54.12 H new ATOM 0 HZ3 TRP A 30 4.922 6.780 -14.156 1.00 1.21 H new ATOM 0 HH2 TRP A 30 3.551 5.434 -15.695 1.00 10.54 H new ATOM 458 N ASP A 31 5.433 12.605 -12.608 1.00 24.01 N ATOM 459 CA ASP A 31 6.302 13.595 -11.980 1.00 74.55 C ATOM 460 C ASP A 31 7.258 14.204 -13.001 1.00 72.42 C ATOM 461 O ASP A 31 8.011 13.491 -13.664 1.00 14.20 O ATOM 462 CB ASP A 31 7.094 12.958 -10.838 1.00 32.34 C ATOM 463 CG ASP A 31 7.865 13.981 -10.027 1.00 72.11 C ATOM 464 OD1 ASP A 31 7.846 15.171 -10.403 1.00 41.32 O ATOM 465 OD2 ASP A 31 8.488 13.591 -9.017 1.00 53.10 O ATOM 0 H ASP A 31 5.745 11.640 -12.498 1.00 24.01 H new ATOM 0 HA ASP A 31 5.674 14.390 -11.577 1.00 74.55 H new ATOM 0 HB2 ASP A 31 6.410 12.419 -10.182 1.00 32.34 H new ATOM 0 HB3 ASP A 31 7.789 12.224 -11.247 1.00 32.34 H new ATOM 470 N GLY A 32 7.221 15.527 -13.123 1.00 3.22 N ATOM 471 CA GLY A 32 8.088 16.210 -14.066 1.00 22.35 C ATOM 472 C GLY A 32 7.314 16.900 -15.171 1.00 34.51 C ATOM 473 O GLY A 32 7.819 17.821 -15.813 1.00 64.41 O ATOM 0 H GLY A 32 6.606 16.138 -12.586 1.00 3.22 H new ATOM 0 HA2 GLY A 32 8.690 16.947 -13.534 1.00 22.35 H new ATOM 0 HA3 GLY A 32 8.779 15.491 -14.505 1.00 22.35 H new ATOM 477 N THR A 33 6.082 16.453 -15.396 1.00 72.10 N ATOM 478 CA THR A 33 5.237 17.031 -16.433 1.00 52.12 C ATOM 479 C THR A 33 3.946 17.588 -15.844 1.00 30.22 C ATOM 480 O THR A 33 3.404 18.579 -16.334 1.00 63.45 O ATOM 481 CB THR A 33 4.887 15.993 -17.517 1.00 5.35 C ATOM 482 OG1 THR A 33 4.105 16.606 -18.547 1.00 75.42 O ATOM 483 CG2 THR A 33 4.121 14.823 -16.918 1.00 2.30 C ATOM 0 H THR A 33 5.648 15.692 -14.874 1.00 72.10 H new ATOM 0 HA THR A 33 5.806 17.842 -16.887 1.00 52.12 H new ATOM 0 HB THR A 33 5.817 15.617 -17.944 1.00 5.35 H new ATOM 0 HG1 THR A 33 3.888 15.940 -19.233 1.00 75.42 H new ATOM 0 HG21 THR A 33 3.885 14.103 -17.702 1.00 2.30 H new ATOM 0 HG22 THR A 33 4.732 14.341 -16.155 1.00 2.30 H new ATOM 0 HG23 THR A 33 3.197 15.185 -16.468 1.00 2.30 H new