USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 233 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 18 LYS NZ :NH3+ -131:sc= 0.611 (180deg=0) USER MOD Set 1.2: A 19 HIS : no HE2:sc= -0.478 K(o=0.13,f=-0.98) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00192 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -34:sc= 0.0345 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 38:sc= 0.0484 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 3 3.932 -2.117 -4.667 1.00 72.21 N ATOM 28 CA CYS A 3 5.173 -2.173 -5.432 1.00 23.32 C ATOM 29 C CYS A 3 6.342 -2.577 -4.540 1.00 52.45 C ATOM 30 O CYS A 3 6.269 -2.472 -3.316 1.00 31.55 O ATOM 31 CB CYS A 3 5.457 -0.819 -6.084 1.00 3.33 C ATOM 32 SG CYS A 3 5.269 0.602 -4.958 1.00 44.42 S ATOM 0 HA CYS A 3 5.057 -2.925 -6.212 1.00 23.32 H new ATOM 0 HB2 CYS A 3 6.473 -0.824 -6.479 1.00 3.33 H new ATOM 0 HB3 CYS A 3 4.785 -0.688 -6.932 1.00 3.33 H new ATOM 37 N ARG A 4 7.422 -3.039 -5.163 1.00 40.53 N ATOM 38 CA ARG A 4 8.609 -3.458 -4.427 1.00 34.14 C ATOM 39 C ARG A 4 9.432 -2.251 -3.987 1.00 32.42 C ATOM 40 O ARG A 4 9.710 -1.355 -4.784 1.00 71.00 O ATOM 41 CB ARG A 4 9.465 -4.389 -5.286 1.00 55.34 C ATOM 42 CG ARG A 4 8.659 -5.419 -6.060 1.00 2.03 C ATOM 43 CD ARG A 4 9.545 -6.247 -6.976 1.00 4.40 C ATOM 44 NE ARG A 4 9.914 -7.525 -6.375 1.00 40.22 N ATOM 45 CZ ARG A 4 9.050 -8.510 -6.155 1.00 0.30 C ATOM 46 NH1 ARG A 4 7.774 -8.364 -6.486 1.00 63.31 N1+ ATOM 47 NH2 ARG A 4 9.460 -9.644 -5.603 1.00 72.40 N ATOM 0 H ARG A 4 7.499 -3.132 -6.176 1.00 40.53 H new ATOM 0 HA ARG A 4 8.283 -3.995 -3.537 1.00 34.14 H new ATOM 0 HB2 ARG A 4 10.044 -3.790 -5.989 1.00 55.34 H new ATOM 0 HB3 ARG A 4 10.179 -4.906 -4.645 1.00 55.34 H new ATOM 0 HG2 ARG A 4 8.141 -6.076 -5.362 1.00 2.03 H new ATOM 0 HG3 ARG A 4 7.894 -4.915 -6.651 1.00 2.03 H new ATOM 0 HD2 ARG A 4 9.025 -6.426 -7.917 1.00 4.40 H new ATOM 0 HD3 ARG A 4 10.448 -5.684 -7.212 1.00 4.40 H new ATOM 0 HE ARG A 4 10.888 -7.670 -6.109 1.00 40.22 H new ATOM 0 HH11 ARG A 4 7.454 -7.494 -6.911 1.00 63.31 H new ATOM 0 HH12 ARG A 4 7.113 -9.122 -6.316 1.00 63.31 H new ATOM 0 HH21 ARG A 4 10.440 -9.761 -5.346 1.00 72.40 H new ATOM 0 HH22 ARG A 4 8.795 -10.399 -5.435 1.00 72.40 H new ATOM 61 N TYR A 5 9.818 -2.236 -2.716 1.00 12.35 N ATOM 62 CA TYR A 5 10.607 -1.138 -2.171 1.00 0.42 C ATOM 63 C TYR A 5 11.961 -1.041 -2.867 1.00 21.55 C ATOM 64 O TYR A 5 12.337 -1.920 -3.644 1.00 40.25 O ATOM 65 CB TYR A 5 10.807 -1.325 -0.666 1.00 44.45 C ATOM 66 CG TYR A 5 9.857 -0.506 0.178 1.00 32.11 C ATOM 67 CD1 TYR A 5 8.926 -1.121 1.005 1.00 2.41 C ATOM 68 CD2 TYR A 5 9.890 0.883 0.148 1.00 54.34 C ATOM 69 CE1 TYR A 5 8.055 -0.377 1.777 1.00 64.52 C ATOM 70 CE2 TYR A 5 9.024 1.635 0.917 1.00 50.21 C ATOM 71 CZ TYR A 5 8.108 1.000 1.730 1.00 45.44 C ATOM 72 OH TYR A 5 7.243 1.745 2.499 1.00 23.13 O ATOM 0 H TYR A 5 9.597 -2.971 -2.044 1.00 12.35 H new ATOM 0 HA TYR A 5 10.062 -0.211 -2.347 1.00 0.42 H new ATOM 0 HB2 TYR A 5 10.682 -2.379 -0.420 1.00 44.45 H new ATOM 0 HB3 TYR A 5 11.832 -1.057 -0.408 1.00 44.45 H new ATOM 0 HD1 TYR A 5 8.882 -2.199 1.045 1.00 2.41 H new ATOM 0 HD2 TYR A 5 10.606 1.383 -0.488 1.00 54.34 H new ATOM 0 HE1 TYR A 5 7.336 -0.871 2.414 1.00 64.52 H new ATOM 0 HE2 TYR A 5 9.064 2.714 0.882 1.00 50.21 H new ATOM 0 HH TYR A 5 7.412 2.699 2.350 1.00 23.13 H new ATOM 82 N LEU A 6 12.689 0.033 -2.584 1.00 32.24 N ATOM 83 CA LEU A 6 14.002 0.247 -3.182 1.00 72.41 C ATOM 84 C LEU A 6 14.809 -1.048 -3.203 1.00 64.43 C ATOM 85 O LEU A 6 14.843 -1.786 -2.217 1.00 61.20 O ATOM 86 CB LEU A 6 14.767 1.324 -2.409 1.00 2.51 C ATOM 87 CG LEU A 6 15.871 2.047 -3.182 1.00 43.01 C ATOM 88 CD1 LEU A 6 15.324 3.300 -3.848 1.00 54.24 C ATOM 89 CD2 LEU A 6 17.029 2.394 -2.257 1.00 52.12 C ATOM 0 H LEU A 6 12.392 0.770 -1.944 1.00 32.24 H new ATOM 0 HA LEU A 6 13.856 0.580 -4.210 1.00 72.41 H new ATOM 0 HB2 LEU A 6 14.052 2.067 -2.056 1.00 2.51 H new ATOM 0 HB3 LEU A 6 15.211 0.864 -1.526 1.00 2.51 H new ATOM 0 HG LEU A 6 16.241 1.379 -3.960 1.00 43.01 H new ATOM 0 HD11 LEU A 6 16.124 3.801 -4.393 1.00 54.24 H new ATOM 0 HD12 LEU A 6 14.529 3.026 -4.541 1.00 54.24 H new ATOM 0 HD13 LEU A 6 14.927 3.972 -3.088 1.00 54.24 H new ATOM 0 HD21 LEU A 6 17.806 2.908 -2.823 1.00 52.12 H new ATOM 0 HD22 LEU A 6 16.674 3.043 -1.457 1.00 52.12 H new ATOM 0 HD23 LEU A 6 17.438 1.480 -1.827 1.00 52.12 H new ATOM 101 N PHE A 7 15.457 -1.317 -4.330 1.00 41.05 N ATOM 102 CA PHE A 7 16.264 -2.522 -4.480 1.00 52.12 C ATOM 103 C PHE A 7 15.413 -3.774 -4.287 1.00 40.21 C ATOM 104 O PHE A 7 15.809 -4.705 -3.586 1.00 5.32 O ATOM 105 CB PHE A 7 17.418 -2.516 -3.474 1.00 60.43 C ATOM 106 CG PHE A 7 18.536 -1.587 -3.850 1.00 11.30 C ATOM 107 CD1 PHE A 7 18.644 -0.337 -3.262 1.00 13.42 C ATOM 108 CD2 PHE A 7 19.480 -1.963 -4.792 1.00 31.42 C ATOM 109 CE1 PHE A 7 19.672 0.520 -3.607 1.00 3.14 C ATOM 110 CE2 PHE A 7 20.510 -1.111 -5.141 1.00 13.15 C ATOM 111 CZ PHE A 7 20.607 0.132 -4.547 1.00 61.30 C ATOM 0 H PHE A 7 15.439 -0.716 -5.154 1.00 41.05 H new ATOM 0 HA PHE A 7 16.672 -2.533 -5.491 1.00 52.12 H new ATOM 0 HB2 PHE A 7 17.034 -2.232 -2.494 1.00 60.43 H new ATOM 0 HB3 PHE A 7 17.813 -3.528 -3.380 1.00 60.43 H new ATOM 0 HD1 PHE A 7 17.917 -0.029 -2.526 1.00 13.42 H new ATOM 0 HD2 PHE A 7 19.410 -2.934 -5.259 1.00 31.42 H new ATOM 0 HE1 PHE A 7 19.744 1.492 -3.142 1.00 3.14 H new ATOM 0 HE2 PHE A 7 21.238 -1.417 -5.877 1.00 13.15 H new ATOM 0 HZ PHE A 7 21.412 0.799 -4.817 1.00 61.30 H new ATOM 121 N GLY A 8 14.241 -3.788 -4.915 1.00 5.35 N ATOM 122 CA GLY A 8 13.352 -4.930 -4.800 1.00 71.54 C ATOM 123 C GLY A 8 13.641 -5.995 -5.838 1.00 51.24 C ATOM 124 O GLY A 8 12.922 -6.989 -5.933 1.00 35.43 O ATOM 0 H GLY A 8 13.891 -3.030 -5.501 1.00 5.35 H new ATOM 0 HA2 GLY A 8 13.448 -5.362 -3.804 1.00 71.54 H new ATOM 0 HA3 GLY A 8 12.320 -4.595 -4.905 1.00 71.54 H new ATOM 128 N GLY A 9 14.696 -5.788 -6.620 1.00 52.05 N ATOM 129 CA GLY A 9 15.058 -6.748 -7.647 1.00 44.25 C ATOM 130 C GLY A 9 14.011 -6.852 -8.738 1.00 50.22 C ATOM 131 O GLY A 9 13.564 -7.948 -9.078 1.00 4.32 O ATOM 0 H GLY A 9 15.306 -4.973 -6.561 1.00 52.05 H new ATOM 0 HA2 GLY A 9 16.012 -6.460 -8.089 1.00 44.25 H new ATOM 0 HA3 GLY A 9 15.201 -7.727 -7.190 1.00 44.25 H new ATOM 135 N CYS A 10 13.615 -5.709 -9.287 1.00 42.55 N ATOM 136 CA CYS A 10 12.612 -5.675 -10.345 1.00 13.14 C ATOM 137 C CYS A 10 13.253 -5.907 -11.710 1.00 3.32 C ATOM 138 O CYS A 10 14.473 -6.025 -11.824 1.00 4.52 O ATOM 139 CB CYS A 10 11.878 -4.333 -10.335 1.00 72.22 C ATOM 140 SG CYS A 10 12.870 -2.938 -10.960 1.00 32.34 S ATOM 0 H CYS A 10 13.974 -4.793 -9.017 1.00 42.55 H new ATOM 0 HA CYS A 10 11.896 -6.475 -10.160 1.00 13.14 H new ATOM 0 HB2 CYS A 10 10.974 -4.421 -10.938 1.00 72.22 H new ATOM 0 HB3 CYS A 10 11.561 -4.112 -9.316 1.00 72.22 H new ATOM 145 N LYS A 11 12.421 -5.972 -12.744 1.00 62.05 N ATOM 146 CA LYS A 11 12.905 -6.188 -14.103 1.00 32.33 C ATOM 147 C LYS A 11 12.339 -5.140 -15.056 1.00 12.44 C ATOM 148 O LYS A 11 13.024 -4.682 -15.970 1.00 12.21 O ATOM 149 CB LYS A 11 12.522 -7.590 -14.584 1.00 32.25 C ATOM 150 CG LYS A 11 13.337 -8.698 -13.940 1.00 34.31 C ATOM 151 CD LYS A 11 13.051 -10.046 -14.580 1.00 51.32 C ATOM 152 CE LYS A 11 13.888 -10.256 -15.834 1.00 2.34 C ATOM 153 NZ LYS A 11 13.370 -11.378 -16.665 1.00 12.24 N1+ ATOM 0 H LYS A 11 11.408 -5.878 -12.667 1.00 62.05 H new ATOM 0 HA LYS A 11 13.991 -6.096 -14.095 1.00 32.33 H new ATOM 0 HB2 LYS A 11 11.466 -7.760 -14.377 1.00 32.25 H new ATOM 0 HB3 LYS A 11 12.647 -7.641 -15.666 1.00 32.25 H new ATOM 0 HG2 LYS A 11 14.399 -8.469 -14.031 1.00 34.31 H new ATOM 0 HG3 LYS A 11 13.111 -8.745 -12.875 1.00 34.31 H new ATOM 0 HD2 LYS A 11 13.260 -10.841 -13.864 1.00 51.32 H new ATOM 0 HD3 LYS A 11 11.993 -10.113 -14.832 1.00 51.32 H new ATOM 0 HE2 LYS A 11 13.894 -9.340 -16.424 1.00 2.34 H new ATOM 0 HE3 LYS A 11 14.921 -10.460 -15.551 1.00 2.34 H new ATOM 0 HZ1 LYS A 11 13.967 -11.489 -17.509 1.00 12.24 H new ATOM 0 HZ2 LYS A 11 13.388 -12.258 -16.110 1.00 12.24 H new ATOM 0 HZ3 LYS A 11 12.393 -11.172 -16.956 1.00 12.24 H new ATOM 167 N THR A 12 11.084 -4.762 -14.834 1.00 33.34 N ATOM 168 CA THR A 12 10.425 -3.767 -15.672 1.00 74.44 C ATOM 169 C THR A 12 9.683 -2.740 -14.825 1.00 61.32 C ATOM 170 O THR A 12 9.425 -2.964 -13.642 1.00 33.41 O ATOM 171 CB THR A 12 9.433 -4.425 -16.650 1.00 12.12 C ATOM 172 OG1 THR A 12 8.573 -5.326 -15.943 1.00 74.21 O ATOM 173 CG2 THR A 12 10.171 -5.176 -17.748 1.00 74.35 C ATOM 0 H THR A 12 10.503 -5.130 -14.081 1.00 33.34 H new ATOM 0 HA THR A 12 11.207 -3.266 -16.243 1.00 74.44 H new ATOM 0 HB THR A 12 8.835 -3.638 -17.110 1.00 12.12 H new ATOM 0 HG1 THR A 12 7.944 -5.739 -16.571 1.00 74.21 H new ATOM 0 HG21 THR A 12 9.449 -5.632 -18.426 1.00 74.35 H new ATOM 0 HG22 THR A 12 10.802 -4.482 -18.303 1.00 74.35 H new ATOM 0 HG23 THR A 12 10.792 -5.954 -17.303 1.00 74.35 H new ATOM 181 N THR A 13 9.340 -1.612 -15.439 1.00 12.45 N ATOM 182 CA THR A 13 8.627 -0.549 -14.742 1.00 60.12 C ATOM 183 C THR A 13 7.312 -1.058 -14.161 1.00 14.34 C ATOM 184 O THR A 13 6.881 -0.617 -13.096 1.00 4.41 O ATOM 185 CB THR A 13 8.337 0.640 -15.677 1.00 4.15 C ATOM 186 OG1 THR A 13 9.516 0.985 -16.412 1.00 13.34 O ATOM 187 CG2 THR A 13 7.856 1.847 -14.885 1.00 74.33 C ATOM 0 H THR A 13 9.545 -1.411 -16.418 1.00 12.45 H new ATOM 0 HA THR A 13 9.273 -0.214 -13.931 1.00 60.12 H new ATOM 0 HB THR A 13 7.551 0.344 -16.371 1.00 4.15 H new ATOM 0 HG1 THR A 13 9.322 1.741 -17.005 1.00 13.34 H new ATOM 0 HG21 THR A 13 7.658 2.674 -15.567 1.00 74.33 H new ATOM 0 HG22 THR A 13 6.942 1.590 -14.350 1.00 74.33 H new ATOM 0 HG23 THR A 13 8.624 2.142 -14.170 1.00 74.33 H new ATOM 195 N ALA A 14 6.678 -1.987 -14.869 1.00 74.14 N ATOM 196 CA ALA A 14 5.415 -2.558 -14.422 1.00 31.12 C ATOM 197 C ALA A 14 5.577 -3.278 -13.089 1.00 2.23 C ATOM 198 O ALA A 14 4.624 -3.405 -12.320 1.00 20.44 O ATOM 199 CB ALA A 14 4.863 -3.509 -15.475 1.00 54.25 C ATOM 0 H ALA A 14 7.019 -2.360 -15.755 1.00 74.14 H new ATOM 0 HA ALA A 14 4.707 -1.741 -14.279 1.00 31.12 H new ATOM 0 HB1 ALA A 14 3.919 -3.928 -15.127 1.00 54.25 H new ATOM 0 HB2 ALA A 14 4.698 -2.966 -16.405 1.00 54.25 H new ATOM 0 HB3 ALA A 14 5.576 -4.315 -15.647 1.00 54.25 H new ATOM 205 N ASP A 15 6.791 -3.748 -12.821 1.00 51.31 N ATOM 206 CA ASP A 15 7.079 -4.456 -11.579 1.00 42.14 C ATOM 207 C ASP A 15 6.964 -3.520 -10.380 1.00 72.54 C ATOM 208 O ASP A 15 6.652 -3.951 -9.270 1.00 75.32 O ATOM 209 CB ASP A 15 8.479 -5.070 -11.629 1.00 54.21 C ATOM 210 CG ASP A 15 8.625 -6.087 -12.744 1.00 61.12 C ATOM 211 OD1 ASP A 15 9.716 -6.684 -12.862 1.00 31.22 O ATOM 212 OD2 ASP A 15 7.651 -6.285 -13.499 1.00 3.21 O1- ATOM 0 H ASP A 15 7.591 -3.651 -13.447 1.00 51.31 H new ATOM 0 HA ASP A 15 6.345 -5.254 -11.467 1.00 42.14 H new ATOM 0 HB2 ASP A 15 9.215 -4.278 -11.765 1.00 54.21 H new ATOM 0 HB3 ASP A 15 8.697 -5.548 -10.674 1.00 54.21 H new ATOM 217 N CYS A 16 7.217 -2.236 -10.612 1.00 35.42 N ATOM 218 CA CYS A 16 7.145 -1.238 -9.552 1.00 2.32 C ATOM 219 C CYS A 16 5.981 -0.278 -9.788 1.00 74.44 C ATOM 220 O CYS A 16 5.329 -0.321 -10.832 1.00 24.54 O ATOM 221 CB CYS A 16 8.456 -0.456 -9.468 1.00 62.30 C ATOM 222 SG CYS A 16 9.949 -1.485 -9.640 1.00 35.11 S ATOM 0 H CYS A 16 7.474 -1.862 -11.526 1.00 35.42 H new ATOM 0 HA CYS A 16 6.980 -1.758 -8.608 1.00 2.32 H new ATOM 0 HB2 CYS A 16 8.462 0.307 -10.247 1.00 62.30 H new ATOM 0 HB3 CYS A 16 8.495 0.065 -8.511 1.00 62.30 H new ATOM 227 N CYS A 17 5.727 0.586 -8.811 1.00 13.54 N ATOM 228 CA CYS A 17 4.644 1.556 -8.910 1.00 70.01 C ATOM 229 C CYS A 17 5.155 2.888 -9.450 1.00 72.34 C ATOM 230 O CYS A 17 6.360 3.087 -9.607 1.00 23.21 O ATOM 231 CB CYS A 17 3.990 1.764 -7.543 1.00 42.31 C ATOM 232 SG CYS A 17 5.151 2.268 -6.234 1.00 12.11 S ATOM 0 H CYS A 17 6.257 0.634 -7.941 1.00 13.54 H new ATOM 0 HA CYS A 17 3.901 1.164 -9.604 1.00 70.01 H new ATOM 0 HB2 CYS A 17 3.212 2.522 -7.636 1.00 42.31 H new ATOM 0 HB3 CYS A 17 3.499 0.838 -7.242 1.00 42.31 H new ATOM 237 N LYS A 18 4.230 3.799 -9.735 1.00 24.14 N ATOM 238 CA LYS A 18 4.584 5.114 -10.256 1.00 34.03 C ATOM 239 C LYS A 18 5.648 5.775 -9.385 1.00 73.31 C ATOM 240 O LYS A 18 6.593 6.380 -9.894 1.00 12.41 O ATOM 241 CB LYS A 18 3.344 6.007 -10.331 1.00 30.01 C ATOM 242 CG LYS A 18 2.594 6.119 -9.014 1.00 32.43 C ATOM 243 CD LYS A 18 1.175 6.620 -9.222 1.00 21.22 C ATOM 244 CE LYS A 18 0.561 7.110 -7.919 1.00 4.12 C ATOM 245 NZ LYS A 18 0.361 5.999 -6.948 1.00 52.51 N1+ ATOM 0 H LYS A 18 3.228 3.650 -9.614 1.00 24.14 H new ATOM 0 HA LYS A 18 4.990 4.983 -11.259 1.00 34.03 H new ATOM 0 HB2 LYS A 18 3.644 7.004 -10.655 1.00 30.01 H new ATOM 0 HB3 LYS A 18 2.669 5.614 -11.092 1.00 30.01 H new ATOM 0 HG2 LYS A 18 2.569 5.145 -8.524 1.00 32.43 H new ATOM 0 HG3 LYS A 18 3.126 6.797 -8.347 1.00 32.43 H new ATOM 0 HD2 LYS A 18 1.177 7.430 -9.952 1.00 21.22 H new ATOM 0 HD3 LYS A 18 0.562 5.819 -9.636 1.00 21.22 H new ATOM 0 HE2 LYS A 18 1.207 7.868 -7.476 1.00 4.12 H new ATOM 0 HE3 LYS A 18 -0.396 7.588 -8.126 1.00 4.12 H new ATOM 0 HZ1 LYS A 18 -0.607 6.038 -6.571 1.00 52.51 H new ATOM 0 HZ2 LYS A 18 0.510 5.088 -7.427 1.00 52.51 H new ATOM 0 HZ3 LYS A 18 1.041 6.094 -6.167 1.00 52.51 H new ATOM 259 N HIS A 19 5.489 5.656 -8.071 1.00 24.55 N ATOM 260 CA HIS A 19 6.437 6.241 -7.130 1.00 30.43 C ATOM 261 C HIS A 19 7.862 5.797 -7.448 1.00 24.03 C ATOM 262 O HIS A 19 8.820 6.540 -7.225 1.00 24.22 O ATOM 263 CB HIS A 19 6.076 5.846 -5.698 1.00 23.21 C ATOM 264 CG HIS A 19 4.675 6.208 -5.312 1.00 60.12 C ATOM 265 ND1 HIS A 19 4.027 5.657 -4.227 1.00 2.41 N ATOM 266 CD2 HIS A 19 3.798 7.074 -5.872 1.00 4.12 C ATOM 267 CE1 HIS A 19 2.811 6.167 -4.138 1.00 25.42 C ATOM 268 NE2 HIS A 19 2.647 7.029 -5.125 1.00 51.34 N ATOM 0 H HIS A 19 4.713 5.160 -7.634 1.00 24.55 H new ATOM 0 HA HIS A 19 6.383 7.326 -7.225 1.00 30.43 H new ATOM 0 HB2 HIS A 19 6.210 4.770 -5.582 1.00 23.21 H new ATOM 0 HB3 HIS A 19 6.770 6.330 -5.011 1.00 23.21 H new ATOM 0 HD1 HIS A 19 4.424 4.964 -3.592 1.00 2.41 H new ATOM 0 HD2 HIS A 19 3.972 7.687 -6.744 1.00 4.12 H new ATOM 0 HE1 HIS A 19 2.076 5.921 -3.386 1.00 25.42 H new ATOM 276 N LEU A 20 7.996 4.583 -7.969 1.00 31.24 N ATOM 277 CA LEU A 20 9.304 4.040 -8.318 1.00 22.12 C ATOM 278 C LEU A 20 9.491 3.998 -9.831 1.00 64.53 C ATOM 279 O LEU A 20 8.543 4.198 -10.590 1.00 3.21 O ATOM 280 CB LEU A 20 9.467 2.636 -7.734 1.00 62.02 C ATOM 281 CG LEU A 20 9.115 2.480 -6.253 1.00 53.41 C ATOM 282 CD1 LEU A 20 8.456 1.133 -6.001 1.00 54.11 C ATOM 283 CD2 LEU A 20 10.357 2.637 -5.390 1.00 14.21 C ATOM 0 H LEU A 20 7.215 3.955 -8.159 1.00 31.24 H new ATOM 0 HA LEU A 20 10.066 4.694 -7.895 1.00 22.12 H new ATOM 0 HB2 LEU A 20 8.845 1.950 -8.309 1.00 62.02 H new ATOM 0 HB3 LEU A 20 10.501 2.323 -7.876 1.00 62.02 H new ATOM 0 HG LEU A 20 8.408 3.264 -5.983 1.00 53.41 H new ATOM 0 HD11 LEU A 20 8.213 1.039 -4.943 1.00 54.11 H new ATOM 0 HD12 LEU A 20 7.543 1.059 -6.591 1.00 54.11 H new ATOM 0 HD13 LEU A 20 9.140 0.334 -6.288 1.00 54.11 H new ATOM 0 HD21 LEU A 20 10.087 2.523 -4.340 1.00 14.21 H new ATOM 0 HD22 LEU A 20 11.088 1.875 -5.662 1.00 14.21 H new ATOM 0 HD23 LEU A 20 10.788 3.626 -5.549 1.00 14.21 H new ATOM 295 N GLY A 21 10.720 3.734 -10.264 1.00 44.12 N ATOM 296 CA GLY A 21 11.008 3.667 -11.685 1.00 63.11 C ATOM 297 C GLY A 21 12.007 2.578 -12.024 1.00 44.30 C ATOM 298 O GLY A 21 13.211 2.828 -12.090 1.00 41.21 O ATOM 0 H GLY A 21 11.521 3.565 -9.656 1.00 44.12 H new ATOM 0 HA2 GLY A 21 10.082 3.489 -12.232 1.00 63.11 H new ATOM 0 HA3 GLY A 21 11.396 4.629 -12.020 1.00 63.11 H new ATOM 302 N CYS A 22 11.508 1.365 -12.237 1.00 14.24 N ATOM 303 CA CYS A 22 12.364 0.234 -12.569 1.00 43.20 C ATOM 304 C CYS A 22 13.318 0.588 -13.707 1.00 1.04 C ATOM 305 O CYS A 22 12.888 0.880 -14.823 1.00 35.31 O ATOM 306 CB CYS A 22 11.515 -0.978 -12.959 1.00 21.13 C ATOM 307 SG CYS A 22 12.396 -2.569 -12.854 1.00 22.12 S ATOM 0 H CYS A 22 10.514 1.141 -12.185 1.00 14.24 H new ATOM 0 HA CYS A 22 12.955 -0.013 -11.687 1.00 43.20 H new ATOM 0 HB2 CYS A 22 10.638 -1.017 -12.312 1.00 21.13 H new ATOM 0 HB3 CYS A 22 11.153 -0.842 -13.978 1.00 21.13 H new ATOM 312 N ARG A 23 14.614 0.560 -13.414 1.00 62.52 N ATOM 313 CA ARG A 23 15.629 0.879 -14.412 1.00 60.32 C ATOM 314 C ARG A 23 16.049 -0.372 -15.178 1.00 33.44 C ATOM 315 O ARG A 23 16.109 -1.466 -14.618 1.00 1.02 O ATOM 316 CB ARG A 23 16.849 1.514 -13.744 1.00 32.15 C ATOM 317 CG ARG A 23 16.723 3.016 -13.548 1.00 4.34 C ATOM 318 CD ARG A 23 18.086 3.678 -13.416 1.00 32.31 C ATOM 319 NE ARG A 23 18.779 3.763 -14.698 1.00 33.20 N ATOM 320 CZ ARG A 23 18.538 4.704 -15.604 1.00 51.15 C ATOM 321 NH1 ARG A 23 17.624 5.636 -15.369 1.00 55.32 N1+ ATOM 322 NH2 ARG A 23 19.210 4.715 -16.747 1.00 61.52 N ATOM 0 H ARG A 23 14.986 0.320 -12.495 1.00 62.52 H new ATOM 0 HA ARG A 23 15.199 1.590 -15.118 1.00 60.32 H new ATOM 0 HB2 ARG A 23 17.009 1.042 -12.775 1.00 32.15 H new ATOM 0 HB3 ARG A 23 17.732 1.308 -14.349 1.00 32.15 H new ATOM 0 HG2 ARG A 23 16.187 3.450 -14.392 1.00 4.34 H new ATOM 0 HG3 ARG A 23 16.131 3.219 -12.656 1.00 4.34 H new ATOM 0 HD2 ARG A 23 17.964 4.679 -13.003 1.00 32.31 H new ATOM 0 HD3 ARG A 23 18.696 3.114 -12.711 1.00 32.31 H new ATOM 0 HE ARG A 23 19.488 3.061 -14.910 1.00 33.20 H new ATOM 0 HH11 ARG A 23 17.105 5.631 -14.491 1.00 55.32 H new ATOM 0 HH12 ARG A 23 17.441 6.358 -16.066 1.00 55.32 H new ATOM 0 HH21 ARG A 23 19.914 4.000 -16.932 1.00 61.52 H new ATOM 0 HH22 ARG A 23 19.023 5.438 -17.441 1.00 61.52 H new ATOM 336 N THR A 24 16.339 -0.202 -16.465 1.00 72.10 N ATOM 337 CA THR A 24 16.753 -1.315 -17.310 1.00 2.31 C ATOM 338 C THR A 24 18.243 -1.599 -17.156 1.00 22.43 C ATOM 339 O THR A 24 18.712 -2.691 -17.472 1.00 74.32 O ATOM 340 CB THR A 24 16.444 -1.040 -18.793 1.00 23.21 C ATOM 341 OG1 THR A 24 16.610 -2.239 -19.559 1.00 73.23 O ATOM 342 CG2 THR A 24 17.354 0.048 -19.343 1.00 15.22 C ATOM 0 H THR A 24 16.294 0.697 -16.945 1.00 72.10 H new ATOM 0 HA THR A 24 16.185 -2.187 -16.984 1.00 2.31 H new ATOM 0 HB THR A 24 15.411 -0.701 -18.869 1.00 23.21 H new ATOM 0 HG1 THR A 24 17.345 -2.768 -19.184 1.00 73.23 H new ATOM 0 HG21 THR A 24 17.117 0.225 -20.392 1.00 15.22 H new ATOM 0 HG22 THR A 24 17.205 0.968 -18.777 1.00 15.22 H new ATOM 0 HG23 THR A 24 18.393 -0.268 -19.254 1.00 15.22 H new ATOM 350 N ASP A 25 18.981 -0.607 -16.669 1.00 33.45 N ATOM 351 CA ASP A 25 20.419 -0.751 -16.472 1.00 42.45 C ATOM 352 C ASP A 25 20.730 -1.210 -15.050 1.00 55.24 C ATOM 353 O ASP A 25 21.663 -1.981 -14.826 1.00 14.42 O ATOM 354 CB ASP A 25 21.129 0.573 -16.760 1.00 32.54 C ATOM 355 CG ASP A 25 21.206 0.877 -18.244 1.00 51.25 C ATOM 356 OD1 ASP A 25 20.155 1.194 -18.840 1.00 44.14 O ATOM 357 OD2 ASP A 25 22.316 0.801 -18.808 1.00 51.32 O1- ATOM 0 H ASP A 25 18.608 0.304 -16.404 1.00 33.45 H new ATOM 0 HA ASP A 25 20.782 -1.509 -17.167 1.00 42.45 H new ATOM 0 HB2 ASP A 25 20.603 1.382 -16.253 1.00 32.54 H new ATOM 0 HB3 ASP A 25 22.137 0.539 -16.346 1.00 32.54 H new ATOM 362 N LEU A 26 19.942 -0.730 -14.094 1.00 23.44 N ATOM 363 CA LEU A 26 20.134 -1.090 -12.693 1.00 4.31 C ATOM 364 C LEU A 26 19.237 -2.261 -12.305 1.00 43.31 C ATOM 365 O LEU A 26 19.614 -3.099 -11.484 1.00 43.41 O ATOM 366 CB LEU A 26 19.840 0.111 -11.793 1.00 25.33 C ATOM 367 CG LEU A 26 20.905 1.208 -11.770 1.00 71.04 C ATOM 368 CD1 LEU A 26 22.264 0.627 -11.409 1.00 21.23 C ATOM 369 CD2 LEU A 26 20.968 1.920 -13.114 1.00 12.42 C ATOM 0 H LEU A 26 19.165 -0.091 -14.263 1.00 23.44 H new ATOM 0 HA LEU A 26 21.173 -1.391 -12.559 1.00 4.31 H new ATOM 0 HB2 LEU A 26 18.896 0.555 -12.110 1.00 25.33 H new ATOM 0 HB3 LEU A 26 19.696 -0.250 -10.775 1.00 25.33 H new ATOM 0 HG LEU A 26 20.630 1.937 -11.008 1.00 71.04 H new ATOM 0 HD11 LEU A 26 23.009 1.423 -11.398 1.00 21.23 H new ATOM 0 HD12 LEU A 26 22.212 0.165 -10.423 1.00 21.23 H new ATOM 0 HD13 LEU A 26 22.546 -0.124 -12.147 1.00 21.23 H new ATOM 0 HD21 LEU A 26 21.731 2.697 -13.079 1.00 12.42 H new ATOM 0 HD22 LEU A 26 21.217 1.202 -13.895 1.00 12.42 H new ATOM 0 HD23 LEU A 26 20.000 2.372 -13.332 1.00 12.42 H new ATOM 381 N TYR A 27 18.051 -2.316 -12.902 1.00 73.34 N ATOM 382 CA TYR A 27 17.101 -3.384 -12.618 1.00 72.31 C ATOM 383 C TYR A 27 16.663 -3.350 -11.157 1.00 54.13 C ATOM 384 O TYR A 27 16.794 -4.338 -10.434 1.00 15.25 O ATOM 385 CB TYR A 27 17.720 -4.745 -12.944 1.00 1.11 C ATOM 386 CG TYR A 27 17.370 -5.253 -14.325 1.00 34.43 C ATOM 387 CD1 TYR A 27 17.304 -4.387 -15.410 1.00 55.44 C ATOM 388 CD2 TYR A 27 17.108 -6.600 -14.545 1.00 12.34 C ATOM 389 CE1 TYR A 27 16.984 -4.848 -16.672 1.00 34.44 C ATOM 390 CE2 TYR A 27 16.789 -7.069 -15.804 1.00 42.54 C ATOM 391 CZ TYR A 27 16.728 -6.189 -16.864 1.00 63.21 C ATOM 392 OH TYR A 27 16.411 -6.652 -18.120 1.00 60.14 O ATOM 0 H TYR A 27 17.725 -1.633 -13.586 1.00 73.34 H new ATOM 0 HA TYR A 27 16.223 -3.231 -13.245 1.00 72.31 H new ATOM 0 HB2 TYR A 27 18.804 -4.672 -12.856 1.00 1.11 H new ATOM 0 HB3 TYR A 27 17.388 -5.473 -12.203 1.00 1.11 H new ATOM 0 HD1 TYR A 27 17.506 -3.336 -15.264 1.00 55.44 H new ATOM 0 HD2 TYR A 27 17.155 -7.292 -13.717 1.00 12.34 H new ATOM 0 HE1 TYR A 27 16.935 -4.161 -17.504 1.00 34.44 H new ATOM 0 HE2 TYR A 27 16.588 -8.119 -15.958 1.00 42.54 H new ATOM 0 HH TYR A 27 16.261 -7.620 -18.084 1.00 60.14 H new ATOM 402 N TYR A 28 16.141 -2.205 -10.729 1.00 44.13 N ATOM 403 CA TYR A 28 15.684 -2.040 -9.355 1.00 64.20 C ATOM 404 C TYR A 28 14.735 -0.850 -9.236 1.00 63.44 C ATOM 405 O TYR A 28 14.892 0.156 -9.928 1.00 14.52 O ATOM 406 CB TYR A 28 16.878 -1.850 -8.418 1.00 20.12 C ATOM 407 CG TYR A 28 17.298 -0.407 -8.256 1.00 64.45 C ATOM 408 CD1 TYR A 28 17.692 0.350 -9.354 1.00 65.01 C ATOM 409 CD2 TYR A 28 17.299 0.202 -7.008 1.00 1.02 C ATOM 410 CE1 TYR A 28 18.078 1.669 -9.211 1.00 60.22 C ATOM 411 CE2 TYR A 28 17.681 1.521 -6.855 1.00 35.23 C ATOM 412 CZ TYR A 28 18.070 2.250 -7.959 1.00 55.23 C ATOM 413 OH TYR A 28 18.452 3.564 -7.814 1.00 44.20 O ATOM 0 H TYR A 28 16.024 -1.378 -11.314 1.00 44.13 H new ATOM 0 HA TYR A 28 15.145 -2.942 -9.067 1.00 64.20 H new ATOM 0 HB2 TYR A 28 16.629 -2.259 -7.439 1.00 20.12 H new ATOM 0 HB3 TYR A 28 17.722 -2.425 -8.798 1.00 20.12 H new ATOM 0 HD1 TYR A 28 17.696 -0.101 -10.335 1.00 65.01 H new ATOM 0 HD2 TYR A 28 16.996 -0.366 -6.141 1.00 1.02 H new ATOM 0 HE1 TYR A 28 18.384 2.242 -10.074 1.00 60.22 H new ATOM 0 HE2 TYR A 28 17.675 1.978 -5.877 1.00 35.23 H new ATOM 0 HH TYR A 28 18.389 3.821 -6.870 1.00 44.20 H new ATOM 423 N CYS A 29 13.750 -0.974 -8.353 1.00 4.53 N ATOM 424 CA CYS A 29 12.776 0.088 -8.140 1.00 34.50 C ATOM 425 C CYS A 29 13.437 1.319 -7.527 1.00 63.11 C ATOM 426 O CYS A 29 13.936 1.273 -6.403 1.00 31.01 O ATOM 427 CB CYS A 29 11.645 -0.402 -7.234 1.00 62.03 C ATOM 428 SG CYS A 29 10.758 -1.859 -7.874 1.00 2.52 S ATOM 0 H CYS A 29 13.606 -1.801 -7.773 1.00 4.53 H new ATOM 0 HA CYS A 29 12.362 0.365 -9.109 1.00 34.50 H new ATOM 0 HB2 CYS A 29 12.057 -0.642 -6.254 1.00 62.03 H new ATOM 0 HB3 CYS A 29 10.932 0.410 -7.090 1.00 62.03 H new ATOM 433 N ALA A 30 13.436 2.419 -8.272 1.00 72.35 N ATOM 434 CA ALA A 30 14.033 3.663 -7.802 1.00 12.11 C ATOM 435 C ALA A 30 12.972 4.607 -7.250 1.00 32.10 C ATOM 436 O ALA A 30 12.265 5.273 -8.007 1.00 51.21 O ATOM 437 CB ALA A 30 14.808 4.335 -8.926 1.00 11.34 C ATOM 0 H ALA A 30 13.028 2.474 -9.205 1.00 72.35 H new ATOM 0 HA ALA A 30 14.723 3.423 -6.993 1.00 12.11 H new ATOM 0 HB1 ALA A 30 15.248 5.263 -8.560 1.00 11.34 H new ATOM 0 HB2 ALA A 30 15.599 3.669 -9.271 1.00 11.34 H new ATOM 0 HB3 ALA A 30 14.133 4.555 -9.753 1.00 11.34 H new ATOM 443 N TRP A 31 12.863 4.660 -5.927 1.00 42.21 N ATOM 444 CA TRP A 31 11.885 5.523 -5.275 1.00 13.52 C ATOM 445 C TRP A 31 12.188 6.992 -5.548 1.00 54.02 C ATOM 446 O TRP A 31 13.186 7.530 -5.067 1.00 54.21 O ATOM 447 CB TRP A 31 11.873 5.264 -3.767 1.00 3.31 C ATOM 448 CG TRP A 31 10.808 6.031 -3.042 1.00 21.33 C ATOM 449 CD1 TRP A 31 10.808 7.367 -2.760 1.00 32.04 C ATOM 450 CD2 TRP A 31 9.589 5.506 -2.506 1.00 63.04 C ATOM 451 NE1 TRP A 31 9.662 7.704 -2.080 1.00 1.42 N ATOM 452 CE2 TRP A 31 8.898 6.581 -1.913 1.00 15.00 C ATOM 453 CE3 TRP A 31 9.012 4.233 -2.472 1.00 41.33 C ATOM 454 CZ2 TRP A 31 7.662 6.419 -1.293 1.00 5.24 C ATOM 455 CZ3 TRP A 31 7.786 4.074 -1.855 1.00 75.01 C ATOM 456 CH2 TRP A 31 7.120 5.162 -1.273 1.00 42.20 C ATOM 0 H TRP A 31 13.440 4.116 -5.285 1.00 42.21 H new ATOM 0 HA TRP A 31 10.902 5.292 -5.685 1.00 13.52 H new ATOM 0 HB2 TRP A 31 11.728 4.198 -3.590 1.00 3.31 H new ATOM 0 HB3 TRP A 31 12.846 5.527 -3.352 1.00 3.31 H new ATOM 0 HD1 TRP A 31 11.593 8.057 -3.031 1.00 32.04 H new ATOM 0 HE1 TRP A 31 9.420 8.639 -1.753 1.00 1.42 H new ATOM 0 HE3 TRP A 31 9.516 3.389 -2.920 1.00 41.33 H new ATOM 0 HZ2 TRP A 31 7.149 7.256 -0.843 1.00 5.24 H new ATOM 0 HZ3 TRP A 31 7.333 3.094 -1.820 1.00 75.01 H new ATOM 0 HH2 TRP A 31 6.162 5.005 -0.800 1.00 42.20 H new ATOM 467 N ASP A 32 11.322 7.635 -6.322 1.00 74.03 N ATOM 468 CA ASP A 32 11.496 9.044 -6.658 1.00 75.23 C ATOM 469 C ASP A 32 10.147 9.723 -6.872 1.00 71.44 C ATOM 470 O ASP A 32 9.832 10.719 -6.223 1.00 22.11 O ATOM 471 CB ASP A 32 12.358 9.187 -7.913 1.00 3.31 C ATOM 472 CG ASP A 32 12.922 10.586 -8.071 1.00 44.11 C ATOM 473 OD1 ASP A 32 12.701 11.420 -7.169 1.00 41.34 O ATOM 474 OD2 ASP A 32 13.583 10.848 -9.099 1.00 24.24 O1- ATOM 0 H ASP A 32 10.492 7.204 -6.729 1.00 74.03 H new ATOM 0 HA ASP A 32 11.999 9.532 -5.823 1.00 75.23 H new ATOM 0 HB2 ASP A 32 13.178 8.470 -7.871 1.00 3.31 H new ATOM 0 HB3 ASP A 32 11.762 8.937 -8.791 1.00 3.31 H new ATOM 479 N GLY A 33 9.354 9.176 -7.789 1.00 33.45 N ATOM 480 CA GLY A 33 8.049 9.743 -8.074 1.00 61.24 C ATOM 481 C GLY A 33 8.086 10.741 -9.214 1.00 25.24 C ATOM 482 O GLY A 33 7.070 10.997 -9.860 1.00 71.11 O ATOM 0 H GLY A 33 9.592 8.351 -8.339 1.00 33.45 H new ATOM 0 HA2 GLY A 33 7.354 8.940 -8.320 1.00 61.24 H new ATOM 0 HA3 GLY A 33 7.666 10.233 -7.179 1.00 61.24 H new ATOM 486 N THR A 34 9.261 11.310 -9.461 1.00 63.52 N ATOM 487 CA THR A 34 9.427 12.289 -10.528 1.00 13.13 C ATOM 488 C THR A 34 10.555 11.888 -11.472 1.00 62.52 C ATOM 489 O THR A 34 11.645 11.521 -11.032 1.00 61.05 O ATOM 490 CB THR A 34 9.720 13.692 -9.964 1.00 40.20 C ATOM 491 OG1 THR A 34 10.832 13.636 -9.064 1.00 44.04 O ATOM 492 CG2 THR A 34 8.503 14.249 -9.240 1.00 75.33 C ATOM 0 H THR A 34 10.112 11.110 -8.936 1.00 63.52 H new ATOM 0 HA THR A 34 8.487 12.316 -11.080 1.00 13.13 H new ATOM 0 HB THR A 34 9.961 14.352 -10.798 1.00 40.20 H new ATOM 0 HG1 THR A 34 11.496 13.001 -9.404 1.00 44.04 H new ATOM 0 HG21 THR A 34 8.734 15.240 -8.850 1.00 75.33 H new ATOM 0 HG22 THR A 34 7.666 14.318 -9.935 1.00 75.33 H new ATOM 0 HG23 THR A 34 8.236 13.588 -8.415 1.00 75.33 H new ATOM 500 N PHE A 35 10.287 11.960 -12.772 1.00 24.34 N ATOM 501 CA PHE A 35 11.281 11.604 -13.778 1.00 43.45 C ATOM 502 C PHE A 35 11.268 12.603 -14.932 1.00 21.20 C ATOM 503 O PHE A 35 10.464 13.533 -14.951 1.00 3.31 O ATOM 504 CB PHE A 35 11.019 10.192 -14.307 1.00 21.53 C ATOM 505 CG PHE A 35 11.383 9.110 -13.331 1.00 60.01 C ATOM 506 CD1 PHE A 35 12.647 9.063 -12.768 1.00 14.44 C ATOM 507 CD2 PHE A 35 10.460 8.138 -12.979 1.00 4.44 C ATOM 508 CE1 PHE A 35 12.985 8.068 -11.869 1.00 11.21 C ATOM 509 CE2 PHE A 35 10.792 7.141 -12.081 1.00 53.12 C ATOM 510 CZ PHE A 35 12.057 7.106 -11.527 1.00 30.32 C ATOM 0 H PHE A 35 9.390 12.262 -13.153 1.00 24.34 H new ATOM 0 HA PHE A 35 12.264 11.631 -13.308 1.00 43.45 H new ATOM 0 HB2 PHE A 35 9.964 10.099 -14.564 1.00 21.53 H new ATOM 0 HB3 PHE A 35 11.585 10.046 -15.227 1.00 21.53 H new ATOM 0 HD1 PHE A 35 13.378 9.812 -13.034 1.00 14.44 H new ATOM 0 HD2 PHE A 35 9.470 8.160 -13.411 1.00 4.44 H new ATOM 0 HE1 PHE A 35 13.974 8.044 -11.435 1.00 11.21 H new ATOM 0 HE2 PHE A 35 10.063 6.390 -11.813 1.00 53.12 H new ATOM 0 HZ PHE A 35 12.319 6.327 -10.827 1.00 30.32 H new