USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 157 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 Single : A 1 GLU N :NH3+ 136:sc= -0.224 (180deg=-0.98) USER MOD Single : A 2 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00624) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.2 K(o=-0.2,f=-0.84) USER MOD Single : A 16 THR OG1 : rot -128:sc= -1.47 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.156 0.016 0.946 1.00 24.12 N ATOM 2 CA GLU A 1 2.284 -0.329 -0.465 1.00 3.22 C ATOM 3 C GLU A 1 2.771 -1.765 -0.632 1.00 24.30 C ATOM 4 O GLU A 1 3.297 -2.368 0.304 1.00 3.11 O ATOM 5 CB GLU A 1 3.249 0.633 -1.162 1.00 73.22 C ATOM 6 CG GLU A 1 4.630 0.675 -0.530 1.00 14.13 C ATOM 7 CD GLU A 1 5.309 2.020 -0.702 1.00 21.32 C ATOM 8 OE1 GLU A 1 4.618 3.053 -0.587 1.00 41.44 O ATOM 9 OE2 GLU A 1 6.533 2.038 -0.951 1.00 31.34 O ATOM 0 H1 GLU A 1 2.553 0.963 1.109 1.00 24.12 H new ATOM 0 H2 GLU A 1 1.151 0.011 1.215 1.00 24.12 H new ATOM 0 H3 GLU A 1 2.672 -0.680 1.522 1.00 24.12 H new ATOM 0 HA GLU A 1 1.300 -0.242 -0.925 1.00 3.22 H new ATOM 0 HB2 GLU A 1 3.346 0.342 -2.208 1.00 73.22 H new ATOM 0 HB3 GLU A 1 2.822 1.636 -1.148 1.00 73.22 H new ATOM 0 HG2 GLU A 1 4.546 0.448 0.533 1.00 14.13 H new ATOM 0 HG3 GLU A 1 5.253 -0.102 -0.974 1.00 14.13 H new ATOM 16 N LYS A 2 2.592 -2.309 -1.831 1.00 41.21 N ATOM 17 CA LYS A 2 3.013 -3.674 -2.124 1.00 10.23 C ATOM 18 C LYS A 2 4.064 -3.694 -3.229 1.00 50.00 C ATOM 19 O LYS A 2 3.814 -4.190 -4.328 1.00 0.30 O ATOM 20 CB LYS A 2 1.809 -4.524 -2.535 1.00 14.40 C ATOM 21 CG LYS A 2 0.973 -5.003 -1.361 1.00 12.23 C ATOM 22 CD LYS A 2 1.569 -6.246 -0.722 1.00 43.21 C ATOM 23 CE LYS A 2 1.246 -6.320 0.762 1.00 14.02 C ATOM 24 NZ LYS A 2 2.098 -5.398 1.563 1.00 41.14 N ATOM 0 H LYS A 2 2.158 -1.825 -2.617 1.00 41.21 H new ATOM 0 HA LYS A 2 3.454 -4.093 -1.220 1.00 10.23 H new ATOM 0 HB2 LYS A 2 1.177 -3.943 -3.207 1.00 14.40 H new ATOM 0 HB3 LYS A 2 2.161 -5.389 -3.097 1.00 14.40 H new ATOM 0 HG2 LYS A 2 0.901 -4.210 -0.617 1.00 12.23 H new ATOM 0 HG3 LYS A 2 -0.041 -5.217 -1.699 1.00 12.23 H new ATOM 0 HD2 LYS A 2 1.185 -7.134 -1.224 1.00 43.21 H new ATOM 0 HD3 LYS A 2 2.650 -6.245 -0.860 1.00 43.21 H new ATOM 0 HE2 LYS A 2 0.196 -6.071 0.918 1.00 14.02 H new ATOM 0 HE3 LYS A 2 1.387 -7.342 1.114 1.00 14.02 H new ATOM 0 HZ1 LYS A 2 1.906 -5.540 2.575 1.00 41.14 H new ATOM 0 HZ2 LYS A 2 3.101 -5.596 1.369 1.00 41.14 H new ATOM 0 HZ3 LYS A 2 1.883 -4.414 1.304 1.00 41.14 H new ATOM 38 N PHE A 3 5.241 -3.154 -2.930 1.00 53.53 N ATOM 39 CA PHE A 3 6.330 -3.110 -3.899 1.00 30.21 C ATOM 40 C PHE A 3 6.847 -4.514 -4.199 1.00 23.02 C ATOM 41 O PHE A 3 7.387 -4.771 -5.275 1.00 21.41 O ATOM 42 CB PHE A 3 7.471 -2.235 -3.376 1.00 51.22 C ATOM 43 CG PHE A 3 8.150 -2.798 -2.161 1.00 10.04 C ATOM 44 CD1 PHE A 3 9.166 -3.731 -2.288 1.00 71.32 C ATOM 45 CD2 PHE A 3 7.772 -2.394 -0.890 1.00 72.31 C ATOM 46 CE1 PHE A 3 9.793 -4.251 -1.172 1.00 22.34 C ATOM 47 CE2 PHE A 3 8.396 -2.910 0.230 1.00 73.31 C ATOM 48 CZ PHE A 3 9.407 -3.841 0.089 1.00 13.12 C ATOM 0 H PHE A 3 5.465 -2.741 -2.025 1.00 53.53 H new ATOM 0 HA PHE A 3 5.945 -2.678 -4.823 1.00 30.21 H new ATOM 0 HB2 PHE A 3 8.209 -2.104 -4.167 1.00 51.22 H new ATOM 0 HB3 PHE A 3 7.080 -1.246 -3.138 1.00 51.22 H new ATOM 0 HD1 PHE A 3 9.472 -4.056 -3.272 1.00 71.32 H new ATOM 0 HD2 PHE A 3 6.981 -1.668 -0.774 1.00 72.31 H new ATOM 0 HE1 PHE A 3 10.584 -4.977 -1.286 1.00 22.34 H new ATOM 0 HE2 PHE A 3 8.094 -2.586 1.215 1.00 73.31 H new ATOM 0 HZ PHE A 3 9.894 -4.247 0.963 1.00 13.12 H new ATOM 58 N ARG A 4 6.679 -5.418 -3.239 1.00 52.20 N ATOM 59 CA ARG A 4 7.130 -6.795 -3.399 1.00 11.13 C ATOM 60 C ARG A 4 6.542 -7.416 -4.662 1.00 65.35 C ATOM 61 O ARG A 4 7.129 -8.326 -5.249 1.00 40.01 O ATOM 62 CB ARG A 4 6.736 -7.628 -2.177 1.00 40.25 C ATOM 63 CG ARG A 4 7.602 -7.365 -0.956 1.00 70.32 C ATOM 64 CD ARG A 4 7.035 -6.242 -0.102 1.00 70.03 C ATOM 65 NE ARG A 4 7.507 -6.312 1.278 1.00 44.21 N ATOM 66 CZ ARG A 4 6.999 -7.135 2.188 1.00 72.00 C ATOM 67 NH1 ARG A 4 6.007 -7.954 1.865 1.00 25.24 N ATOM 68 NH2 ARG A 4 7.482 -7.140 3.424 1.00 63.24 N ATOM 0 H ARG A 4 6.234 -5.221 -2.343 1.00 52.20 H new ATOM 0 HA ARG A 4 8.216 -6.787 -3.490 1.00 11.13 H new ATOM 0 HB2 ARG A 4 5.696 -7.420 -1.926 1.00 40.25 H new ATOM 0 HB3 ARG A 4 6.796 -8.686 -2.434 1.00 40.25 H new ATOM 0 HG2 ARG A 4 7.678 -8.274 -0.360 1.00 70.32 H new ATOM 0 HG3 ARG A 4 8.612 -7.107 -1.274 1.00 70.32 H new ATOM 0 HD2 ARG A 4 7.317 -5.281 -0.533 1.00 70.03 H new ATOM 0 HD3 ARG A 4 5.946 -6.291 -0.116 1.00 70.03 H new ATOM 0 HE ARG A 4 8.269 -5.695 1.559 1.00 44.21 H new ATOM 0 HH11 ARG A 4 5.633 -7.953 0.916 1.00 25.24 H new ATOM 0 HH12 ARG A 4 5.618 -8.585 2.565 1.00 25.24 H new ATOM 0 HH21 ARG A 4 8.244 -6.511 3.676 1.00 63.24 H new ATOM 0 HH22 ARG A 4 7.091 -7.773 4.122 1.00 63.24 H new ATOM 82 N ARG A 5 5.381 -6.919 -5.075 1.00 61.33 N ATOM 83 CA ARG A 5 4.714 -7.427 -6.268 1.00 53.30 C ATOM 84 C ARG A 5 5.553 -7.163 -7.515 1.00 22.24 C ATOM 85 O ARG A 5 5.678 -8.025 -8.385 1.00 24.11 O ATOM 86 CB ARG A 5 3.336 -6.780 -6.422 1.00 0.43 C ATOM 87 CG ARG A 5 2.600 -7.205 -7.682 1.00 24.22 C ATOM 88 CD ARG A 5 2.253 -8.685 -7.651 1.00 20.40 C ATOM 89 NE ARG A 5 1.224 -8.985 -6.659 1.00 74.55 N ATOM 90 CZ ARG A 5 0.587 -10.149 -6.590 1.00 71.33 C ATOM 91 NH1 ARG A 5 0.873 -11.117 -7.450 1.00 31.31 N ATOM 92 NH2 ARG A 5 -0.338 -10.347 -5.659 1.00 42.34 N ATOM 0 H ARG A 5 4.883 -6.165 -4.602 1.00 61.33 H new ATOM 0 HA ARG A 5 4.592 -8.504 -6.154 1.00 53.30 H new ATOM 0 HB2 ARG A 5 2.727 -7.031 -5.554 1.00 0.43 H new ATOM 0 HB3 ARG A 5 3.452 -5.696 -6.427 1.00 0.43 H new ATOM 0 HG2 ARG A 5 1.687 -6.618 -7.787 1.00 24.22 H new ATOM 0 HG3 ARG A 5 3.218 -6.993 -8.555 1.00 24.22 H new ATOM 0 HD2 ARG A 5 1.908 -8.997 -8.637 1.00 20.40 H new ATOM 0 HD3 ARG A 5 3.150 -9.263 -7.429 1.00 20.40 H new ATOM 0 HE ARG A 5 0.981 -8.262 -5.982 1.00 74.55 H new ATOM 0 HH11 ARG A 5 1.584 -10.969 -8.167 1.00 31.31 H new ATOM 0 HH12 ARG A 5 0.382 -12.010 -7.395 1.00 31.31 H new ATOM 0 HH21 ARG A 5 -0.561 -9.605 -4.995 1.00 42.34 H new ATOM 0 HH22 ARG A 5 -0.826 -11.241 -5.607 1.00 42.34 H new ATOM 106 N TYR A 6 6.126 -5.967 -7.594 1.00 33.12 N ATOM 107 CA TYR A 6 6.951 -5.589 -8.735 1.00 12.31 C ATOM 108 C TYR A 6 8.168 -6.500 -8.853 1.00 25.23 C ATOM 109 O TYR A 6 8.694 -6.716 -9.946 1.00 21.14 O ATOM 110 CB TYR A 6 7.400 -4.133 -8.605 1.00 45.52 C ATOM 111 CG TYR A 6 6.256 -3.145 -8.578 1.00 75.33 C ATOM 112 CD1 TYR A 6 5.205 -3.245 -9.483 1.00 4.02 C ATOM 113 CD2 TYR A 6 6.224 -2.113 -7.650 1.00 2.54 C ATOM 114 CE1 TYR A 6 4.157 -2.345 -9.463 1.00 4.04 C ATOM 115 CE2 TYR A 6 5.180 -1.209 -7.621 1.00 53.01 C ATOM 116 CZ TYR A 6 4.149 -1.329 -8.530 1.00 31.24 C ATOM 117 OH TYR A 6 3.107 -0.430 -8.505 1.00 63.24 O ATOM 0 H TYR A 6 6.034 -5.243 -6.881 1.00 33.12 H new ATOM 0 HA TYR A 6 6.350 -5.698 -9.638 1.00 12.31 H new ATOM 0 HB2 TYR A 6 7.986 -4.023 -7.692 1.00 45.52 H new ATOM 0 HB3 TYR A 6 8.059 -3.889 -9.438 1.00 45.52 H new ATOM 0 HD1 TYR A 6 5.208 -4.040 -10.214 1.00 4.02 H new ATOM 0 HD2 TYR A 6 7.030 -2.015 -6.938 1.00 2.54 H new ATOM 0 HE1 TYR A 6 3.349 -2.436 -10.174 1.00 4.04 H new ATOM 0 HE2 TYR A 6 5.171 -0.413 -6.891 1.00 53.01 H new ATOM 0 HH TYR A 6 3.254 0.221 -7.788 1.00 63.24 H new ATOM 127 N LEU A 7 8.612 -7.033 -7.720 1.00 31.34 N ATOM 128 CA LEU A 7 9.768 -7.923 -7.694 1.00 33.15 C ATOM 129 C LEU A 7 9.427 -9.276 -8.310 1.00 63.10 C ATOM 130 O LEU A 7 10.303 -9.975 -8.820 1.00 30.02 O ATOM 131 CB LEU A 7 10.257 -8.113 -6.257 1.00 24.12 C ATOM 132 CG LEU A 7 11.214 -7.045 -5.727 1.00 2.50 C ATOM 133 CD1 LEU A 7 10.440 -5.831 -5.237 1.00 1.25 C ATOM 134 CD2 LEU A 7 12.083 -7.611 -4.613 1.00 74.23 C ATOM 0 H LEU A 7 8.189 -6.864 -6.807 1.00 31.34 H new ATOM 0 HA LEU A 7 10.562 -7.465 -8.284 1.00 33.15 H new ATOM 0 HB2 LEU A 7 9.388 -8.151 -5.601 1.00 24.12 H new ATOM 0 HB3 LEU A 7 10.751 -9.082 -6.188 1.00 24.12 H new ATOM 0 HG LEU A 7 11.865 -6.731 -6.543 1.00 2.50 H new ATOM 0 HD11 LEU A 7 11.137 -5.081 -4.863 1.00 1.25 H new ATOM 0 HD12 LEU A 7 9.863 -5.411 -6.061 1.00 1.25 H new ATOM 0 HD13 LEU A 7 9.764 -6.129 -4.435 1.00 1.25 H new ATOM 0 HD21 LEU A 7 12.758 -6.836 -4.248 1.00 74.23 H new ATOM 0 HD22 LEU A 7 11.449 -7.954 -3.796 1.00 74.23 H new ATOM 0 HD23 LEU A 7 12.666 -8.449 -4.996 1.00 74.23 H new ATOM 146 N SER A 8 8.149 -9.638 -8.261 1.00 63.14 N ATOM 147 CA SER A 8 7.693 -10.908 -8.814 1.00 21.33 C ATOM 148 C SER A 8 7.394 -10.776 -10.304 1.00 31.51 C ATOM 149 O SER A 8 7.881 -11.561 -11.118 1.00 54.24 O ATOM 150 CB SER A 8 6.445 -11.392 -8.072 1.00 64.23 C ATOM 151 OG SER A 8 6.625 -11.317 -6.669 1.00 12.34 O ATOM 0 H SER A 8 7.411 -9.070 -7.844 1.00 63.14 H new ATOM 0 HA SER A 8 8.491 -11.640 -8.685 1.00 21.33 H new ATOM 0 HB2 SER A 8 5.587 -10.787 -8.365 1.00 64.23 H new ATOM 0 HB3 SER A 8 6.223 -12.420 -8.359 1.00 64.23 H new ATOM 0 HG SER A 8 5.813 -11.630 -6.218 1.00 12.34 H new ATOM 157 N VAL A 9 6.589 -9.778 -10.653 1.00 40.14 N ATOM 158 CA VAL A 9 6.225 -9.541 -12.045 1.00 74.12 C ATOM 159 C VAL A 9 7.464 -9.368 -12.916 1.00 30.01 C ATOM 160 O VAL A 9 7.429 -9.619 -14.121 1.00 25.33 O ATOM 161 CB VAL A 9 5.333 -8.294 -12.187 1.00 55.43 C ATOM 162 CG1 VAL A 9 4.095 -8.419 -11.312 1.00 21.24 C ATOM 163 CG2 VAL A 9 6.116 -7.037 -11.840 1.00 51.43 C ATOM 0 H VAL A 9 6.176 -9.121 -9.991 1.00 40.14 H new ATOM 0 HA VAL A 9 5.669 -10.417 -12.380 1.00 74.12 H new ATOM 0 HB VAL A 9 5.008 -8.218 -13.225 1.00 55.43 H new ATOM 0 HG11 VAL A 9 3.477 -7.528 -11.426 1.00 21.24 H new ATOM 0 HG12 VAL A 9 3.524 -9.297 -11.613 1.00 21.24 H new ATOM 0 HG13 VAL A 9 4.395 -8.521 -10.269 1.00 21.24 H new ATOM 0 HG21 VAL A 9 5.470 -6.165 -11.946 1.00 51.43 H new ATOM 0 HG22 VAL A 9 6.472 -7.102 -10.812 1.00 51.43 H new ATOM 0 HG23 VAL A 9 6.968 -6.941 -12.513 1.00 51.43 H new ATOM 173 N PHE A 10 8.559 -8.938 -12.298 1.00 50.42 N ATOM 174 CA PHE A 10 9.811 -8.730 -13.017 1.00 33.11 C ATOM 175 C PHE A 10 10.306 -10.035 -13.634 1.00 41.31 C ATOM 176 O PHE A 10 11.025 -10.028 -14.634 1.00 20.24 O ATOM 177 CB PHE A 10 10.875 -8.161 -12.077 1.00 22.15 C ATOM 178 CG PHE A 10 12.196 -7.914 -12.747 1.00 4.55 C ATOM 179 CD1 PHE A 10 12.256 -7.276 -13.975 1.00 64.34 C ATOM 180 CD2 PHE A 10 13.378 -8.319 -12.148 1.00 5.43 C ATOM 181 CE1 PHE A 10 13.471 -7.047 -14.595 1.00 13.55 C ATOM 182 CE2 PHE A 10 14.596 -8.091 -12.762 1.00 35.22 C ATOM 183 CZ PHE A 10 14.642 -7.456 -13.987 1.00 53.52 C ATOM 0 H PHE A 10 8.605 -8.727 -11.301 1.00 50.42 H new ATOM 0 HA PHE A 10 9.626 -8.016 -13.820 1.00 33.11 H new ATOM 0 HB2 PHE A 10 10.511 -7.225 -11.653 1.00 22.15 H new ATOM 0 HB3 PHE A 10 11.021 -8.851 -11.246 1.00 22.15 H new ATOM 0 HD1 PHE A 10 11.343 -6.954 -14.454 1.00 64.34 H new ATOM 0 HD2 PHE A 10 13.348 -8.818 -11.191 1.00 5.43 H new ATOM 0 HE1 PHE A 10 13.504 -6.549 -15.553 1.00 13.55 H new ATOM 0 HE2 PHE A 10 15.510 -8.409 -12.284 1.00 35.22 H new ATOM 0 HZ PHE A 10 15.592 -7.279 -14.469 1.00 53.52 H new ATOM 193 N PHE A 11 9.917 -11.153 -13.031 1.00 12.02 N ATOM 194 CA PHE A 11 10.322 -12.466 -13.519 1.00 50.01 C ATOM 195 C PHE A 11 9.318 -13.002 -14.535 1.00 35.10 C ATOM 196 O PHE A 11 9.697 -13.504 -15.593 1.00 53.24 O ATOM 197 CB PHE A 11 10.458 -13.447 -12.353 1.00 64.41 C ATOM 198 CG PHE A 11 11.721 -13.264 -11.560 1.00 33.10 C ATOM 199 CD1 PHE A 11 11.809 -12.276 -10.592 1.00 63.44 C ATOM 200 CD2 PHE A 11 12.819 -14.079 -11.782 1.00 72.34 C ATOM 201 CE1 PHE A 11 12.969 -12.105 -9.860 1.00 63.34 C ATOM 202 CE2 PHE A 11 13.981 -13.913 -11.053 1.00 61.34 C ATOM 203 CZ PHE A 11 14.057 -12.924 -10.092 1.00 71.31 C ATOM 0 H PHE A 11 9.322 -11.176 -12.203 1.00 12.02 H new ATOM 0 HA PHE A 11 11.289 -12.361 -14.011 1.00 50.01 H new ATOM 0 HB2 PHE A 11 9.601 -13.331 -11.689 1.00 64.41 H new ATOM 0 HB3 PHE A 11 10.426 -14.466 -12.740 1.00 64.41 H new ATOM 0 HD1 PHE A 11 10.962 -11.632 -10.408 1.00 63.44 H new ATOM 0 HD2 PHE A 11 12.766 -14.853 -12.533 1.00 72.34 H new ATOM 0 HE1 PHE A 11 13.025 -11.332 -9.108 1.00 63.34 H new ATOM 0 HE2 PHE A 11 14.829 -14.556 -11.235 1.00 61.34 H new ATOM 0 HZ PHE A 11 14.965 -12.791 -9.523 1.00 71.31 H new ATOM 213 N ARG A 12 8.035 -12.893 -14.204 1.00 50.44 N ATOM 214 CA ARG A 12 6.975 -13.368 -15.086 1.00 45.41 C ATOM 215 C ARG A 12 6.963 -12.581 -16.394 1.00 31.14 C ATOM 216 O ARG A 12 6.707 -13.136 -17.462 1.00 72.04 O ATOM 217 CB ARG A 12 5.616 -13.250 -14.395 1.00 1.25 C ATOM 218 CG ARG A 12 5.572 -13.903 -13.023 1.00 10.12 C ATOM 219 CD ARG A 12 5.807 -15.403 -13.112 1.00 3.40 C ATOM 220 NE ARG A 12 5.382 -16.096 -11.899 1.00 63.42 N ATOM 221 CZ ARG A 12 4.111 -16.240 -11.542 1.00 20.30 C ATOM 222 NH1 ARG A 12 3.145 -15.742 -12.301 1.00 42.41 N ATOM 223 NH2 ARG A 12 3.804 -16.885 -10.423 1.00 53.35 N ATOM 0 H ARG A 12 7.705 -12.480 -13.332 1.00 50.44 H new ATOM 0 HA ARG A 12 7.169 -14.416 -15.314 1.00 45.41 H new ATOM 0 HB2 ARG A 12 5.359 -12.195 -14.295 1.00 1.25 H new ATOM 0 HB3 ARG A 12 4.855 -13.704 -15.029 1.00 1.25 H new ATOM 0 HG2 ARG A 12 6.328 -13.453 -12.380 1.00 10.12 H new ATOM 0 HG3 ARG A 12 4.604 -13.712 -12.559 1.00 10.12 H new ATOM 0 HD2 ARG A 12 5.265 -15.805 -13.968 1.00 3.40 H new ATOM 0 HD3 ARG A 12 6.866 -15.594 -13.287 1.00 3.40 H new ATOM 0 HE ARG A 12 6.101 -16.491 -11.293 1.00 63.42 H new ATOM 0 HH11 ARG A 12 3.377 -15.247 -13.162 1.00 42.41 H new ATOM 0 HH12 ARG A 12 2.170 -15.854 -12.024 1.00 42.41 H new ATOM 0 HH21 ARG A 12 4.545 -17.270 -9.837 1.00 53.35 H new ATOM 0 HH22 ARG A 12 2.828 -16.995 -10.149 1.00 53.35 H new ATOM 237 N LYS A 13 7.240 -11.285 -16.301 1.00 44.00 N ATOM 238 CA LYS A 13 7.262 -10.421 -17.475 1.00 41.12 C ATOM 239 C LYS A 13 8.216 -10.965 -18.534 1.00 22.03 C ATOM 240 O LYS A 13 7.846 -11.117 -19.698 1.00 71.23 O ATOM 241 CB LYS A 13 7.676 -9.001 -17.082 1.00 23.24 C ATOM 242 CG LYS A 13 7.537 -7.992 -18.208 1.00 74.33 C ATOM 243 CD LYS A 13 8.842 -7.817 -18.965 1.00 65.11 C ATOM 244 CE LYS A 13 9.694 -6.713 -18.358 1.00 44.24 C ATOM 245 NZ LYS A 13 9.406 -5.388 -18.975 1.00 23.03 N ATOM 0 H LYS A 13 7.453 -10.810 -15.424 1.00 44.00 H new ATOM 0 HA LYS A 13 6.256 -10.397 -17.895 1.00 41.12 H new ATOM 0 HB2 LYS A 13 7.069 -8.676 -16.237 1.00 23.24 H new ATOM 0 HB3 LYS A 13 8.712 -9.014 -16.744 1.00 23.24 H new ATOM 0 HG2 LYS A 13 6.757 -8.319 -18.896 1.00 74.33 H new ATOM 0 HG3 LYS A 13 7.220 -7.032 -17.800 1.00 74.33 H new ATOM 0 HD2 LYS A 13 9.398 -8.754 -18.955 1.00 65.11 H new ATOM 0 HD3 LYS A 13 8.630 -7.583 -20.008 1.00 65.11 H new ATOM 0 HE2 LYS A 13 9.511 -6.661 -17.285 1.00 44.24 H new ATOM 0 HE3 LYS A 13 10.749 -6.954 -18.490 1.00 44.24 H new ATOM 0 HZ1 LYS A 13 10.006 -4.662 -18.535 1.00 23.03 H new ATOM 0 HZ2 LYS A 13 9.605 -5.429 -19.995 1.00 23.03 H new ATOM 0 HZ3 LYS A 13 8.405 -5.146 -18.827 1.00 23.03 H new ATOM 259 N HIS A 14 9.445 -11.258 -18.121 1.00 65.04 N ATOM 260 CA HIS A 14 10.452 -11.788 -19.034 1.00 41.34 C ATOM 261 C HIS A 14 10.278 -13.292 -19.222 1.00 1.14 C ATOM 262 O HIS A 14 9.927 -13.755 -20.307 1.00 34.21 O ATOM 263 CB HIS A 14 11.856 -11.486 -18.510 1.00 22.44 C ATOM 264 CG HIS A 14 12.318 -10.092 -18.802 1.00 3.15 C ATOM 265 ND1 HIS A 14 12.218 -9.511 -20.048 1.00 62.53 N ATOM 266 CD2 HIS A 14 12.884 -9.161 -17.999 1.00 3.51 C ATOM 267 CE1 HIS A 14 12.704 -8.284 -20.000 1.00 63.03 C ATOM 268 NE2 HIS A 14 13.115 -8.046 -18.768 1.00 34.24 N ATOM 0 H HIS A 14 9.768 -11.138 -17.161 1.00 65.04 H new ATOM 0 HA HIS A 14 10.321 -11.302 -20.001 1.00 41.34 H new ATOM 0 HB2 HIS A 14 11.875 -11.648 -17.432 1.00 22.44 H new ATOM 0 HB3 HIS A 14 12.559 -12.193 -18.951 1.00 22.44 H new ATOM 0 HD2 HIS A 14 13.112 -9.274 -16.949 1.00 3.51 H new ATOM 0 HE1 HIS A 14 12.756 -7.593 -20.828 1.00 63.03 H new ATOM 0 HE2 HIS A 14 13.535 -7.176 -18.441 1.00 34.24 H new ATOM 276 N ILE A 15 10.527 -14.048 -18.158 1.00 22.21 N ATOM 277 CA ILE A 15 10.398 -15.499 -18.206 1.00 34.33 C ATOM 278 C ILE A 15 9.016 -15.912 -18.702 1.00 41.35 C ATOM 279 O ILE A 15 8.866 -16.395 -19.825 1.00 52.54 O ATOM 280 CB ILE A 15 10.644 -16.132 -16.823 1.00 72.35 C ATOM 281 CG1 ILE A 15 12.037 -15.764 -16.310 1.00 43.54 C ATOM 282 CG2 ILE A 15 10.483 -17.643 -16.897 1.00 22.42 C ATOM 283 CD1 ILE A 15 12.207 -15.969 -14.821 1.00 71.34 C ATOM 0 H ILE A 15 10.819 -13.680 -17.253 1.00 22.21 H new ATOM 0 HA ILE A 15 11.155 -15.860 -18.902 1.00 34.33 H new ATOM 0 HB ILE A 15 9.905 -15.741 -16.124 1.00 72.35 H new ATOM 0 HG12 ILE A 15 12.779 -16.363 -16.838 1.00 43.54 H new ATOM 0 HG13 ILE A 15 12.240 -14.720 -16.550 1.00 43.54 H new ATOM 0 HG21 ILE A 15 10.660 -18.076 -15.913 1.00 22.42 H new ATOM 0 HG22 ILE A 15 9.472 -17.886 -17.224 1.00 22.42 H new ATOM 0 HG23 ILE A 15 11.202 -18.051 -17.607 1.00 22.42 H new ATOM 0 HD11 ILE A 15 13.219 -15.688 -14.528 1.00 71.34 H new ATOM 0 HD12 ILE A 15 11.488 -15.350 -14.284 1.00 71.34 H new ATOM 0 HD13 ILE A 15 12.037 -17.017 -14.576 1.00 71.34 H new ATOM 295 N THR A 16 8.007 -15.717 -17.859 1.00 2.31 N ATOM 296 CA THR A 16 6.637 -16.067 -18.212 1.00 23.43 C ATOM 297 C THR A 16 6.100 -15.153 -19.307 1.00 65.42 C ATOM 298 O THR A 16 5.485 -15.615 -20.269 1.00 1.23 O ATOM 299 CB THR A 16 5.704 -15.987 -16.989 1.00 21.12 C ATOM 300 OG1 THR A 16 6.369 -16.504 -15.831 1.00 33.44 O ATOM 301 CG2 THR A 16 4.422 -16.767 -17.235 1.00 34.34 C ATOM 0 H THR A 16 8.113 -15.318 -16.926 1.00 2.31 H new ATOM 0 HA THR A 16 6.658 -17.094 -18.578 1.00 23.43 H new ATOM 0 HB THR A 16 5.447 -14.941 -16.823 1.00 21.12 H new ATOM 0 HG1 THR A 16 5.803 -17.180 -15.403 1.00 33.44 H new ATOM 0 HG21 THR A 16 3.779 -16.696 -16.358 1.00 34.34 H new ATOM 0 HG22 THR A 16 3.904 -16.352 -18.099 1.00 34.34 H new ATOM 0 HG23 THR A 16 4.663 -17.813 -17.424 1.00 34.34 H new TER 309 THR A 16