USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=4 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+ 170:sc= -0.417 (180deg=-0.668) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -90:sc= -0.727 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.054 -0.500 -2.097 1.00 74.31 N ATOM 2 CA GLU A 1 1.390 -0.161 -1.623 1.00 63.13 C ATOM 3 C GLU A 1 2.232 -1.418 -1.423 1.00 71.34 C ATOM 4 O GLU A 1 2.850 -1.606 -0.375 1.00 41.42 O ATOM 5 CB GLU A 1 1.307 0.624 -0.313 1.00 20.14 C ATOM 6 CG GLU A 1 0.436 -0.040 0.740 1.00 22.45 C ATOM 7 CD GLU A 1 -1.031 0.311 0.591 1.00 52.24 C ATOM 8 OE1 GLU A 1 -1.345 1.516 0.491 1.00 3.14 O ATOM 9 OE2 GLU A 1 -1.866 -0.617 0.573 1.00 63.53 O ATOM 0 H1 GLU A 1 -0.551 0.345 -2.064 1.00 74.31 H new ATOM 0 H2 GLU A 1 0.111 -0.848 -3.076 1.00 74.31 H new ATOM 0 H3 GLU A 1 -0.352 -1.240 -1.490 1.00 74.31 H new ATOM 0 HA GLU A 1 1.869 0.460 -2.380 1.00 63.13 H new ATOM 0 HB2 GLU A 1 2.312 0.753 0.088 1.00 20.14 H new ATOM 0 HB3 GLU A 1 0.916 1.620 -0.520 1.00 20.14 H new ATOM 0 HG2 GLU A 1 0.555 -1.122 0.675 1.00 22.45 H new ATOM 0 HG3 GLU A 1 0.778 0.259 1.731 1.00 22.45 H new ATOM 16 N LYS A 2 2.250 -2.278 -2.436 1.00 44.03 N ATOM 17 CA LYS A 2 3.016 -3.518 -2.374 1.00 54.45 C ATOM 18 C LYS A 2 4.213 -3.465 -3.318 1.00 21.42 C ATOM 19 O LYS A 2 4.057 -3.514 -4.538 1.00 43.22 O ATOM 20 CB LYS A 2 2.124 -4.710 -2.730 1.00 42.43 C ATOM 21 CG LYS A 2 1.096 -5.040 -1.662 1.00 61.44 C ATOM 22 CD LYS A 2 1.697 -5.886 -0.552 1.00 43.03 C ATOM 23 CE LYS A 2 2.287 -5.020 0.551 1.00 71.43 C ATOM 24 NZ LYS A 2 2.288 -5.721 1.865 1.00 63.23 N ATOM 0 H LYS A 2 1.743 -2.139 -3.310 1.00 44.03 H new ATOM 0 HA LYS A 2 3.384 -3.639 -1.355 1.00 54.45 H new ATOM 0 HB2 LYS A 2 1.608 -4.500 -3.667 1.00 42.43 H new ATOM 0 HB3 LYS A 2 2.752 -5.585 -2.901 1.00 42.43 H new ATOM 0 HG2 LYS A 2 0.697 -4.117 -1.242 1.00 61.44 H new ATOM 0 HG3 LYS A 2 0.259 -5.572 -2.114 1.00 61.44 H new ATOM 0 HD2 LYS A 2 0.930 -6.538 -0.134 1.00 43.03 H new ATOM 0 HD3 LYS A 2 2.473 -6.531 -0.964 1.00 43.03 H new ATOM 0 HE2 LYS A 2 3.307 -4.741 0.287 1.00 71.43 H new ATOM 0 HE3 LYS A 2 1.715 -4.096 0.633 1.00 71.43 H new ATOM 0 HZ1 LYS A 2 2.698 -5.098 2.590 1.00 63.23 H new ATOM 0 HZ2 LYS A 2 1.312 -5.965 2.129 1.00 63.23 H new ATOM 0 HZ3 LYS A 2 2.855 -6.590 1.794 1.00 63.23 H new ATOM 38 N PHE A 3 5.408 -3.368 -2.745 1.00 2.22 N ATOM 39 CA PHE A 3 6.632 -3.310 -3.535 1.00 4.31 C ATOM 40 C PHE A 3 7.051 -4.704 -3.993 1.00 11.12 C ATOM 41 O PHE A 3 7.695 -4.861 -5.030 1.00 55.15 O ATOM 42 CB PHE A 3 7.759 -2.668 -2.722 1.00 40.05 C ATOM 43 CG PHE A 3 8.298 -3.557 -1.639 1.00 30.15 C ATOM 44 CD1 PHE A 3 7.735 -3.547 -0.372 1.00 45.23 C ATOM 45 CD2 PHE A 3 9.367 -4.404 -1.886 1.00 14.41 C ATOM 46 CE1 PHE A 3 8.230 -4.363 0.627 1.00 21.41 C ATOM 47 CE2 PHE A 3 9.865 -5.223 -0.891 1.00 2.14 C ATOM 48 CZ PHE A 3 9.295 -5.203 0.367 1.00 24.33 C ATOM 0 H PHE A 3 5.555 -3.328 -1.736 1.00 2.22 H new ATOM 0 HA PHE A 3 6.436 -2.700 -4.417 1.00 4.31 H new ATOM 0 HB2 PHE A 3 8.572 -2.395 -3.395 1.00 40.05 H new ATOM 0 HB3 PHE A 3 7.392 -1.744 -2.274 1.00 40.05 H new ATOM 0 HD1 PHE A 3 6.900 -2.894 -0.164 1.00 45.23 H new ATOM 0 HD2 PHE A 3 9.816 -4.424 -2.868 1.00 14.41 H new ATOM 0 HE1 PHE A 3 7.784 -4.344 1.611 1.00 21.41 H new ATOM 0 HE2 PHE A 3 10.699 -5.878 -1.097 1.00 2.14 H new ATOM 0 HZ PHE A 3 9.682 -5.843 1.146 1.00 24.33 H new ATOM 58 N ARG A 4 6.681 -5.713 -3.211 1.00 11.21 N ATOM 59 CA ARG A 4 7.019 -7.094 -3.534 1.00 52.32 C ATOM 60 C ARG A 4 6.496 -7.472 -4.917 1.00 43.20 C ATOM 61 O ARG A 4 7.065 -8.329 -5.593 1.00 71.03 O ATOM 62 CB ARG A 4 6.441 -8.042 -2.482 1.00 62.21 C ATOM 63 CG ARG A 4 7.258 -8.102 -1.202 1.00 0.44 C ATOM 64 CD ARG A 4 8.487 -8.982 -1.365 1.00 44.45 C ATOM 65 NE ARG A 4 8.981 -9.477 -0.083 1.00 53.03 N ATOM 66 CZ ARG A 4 10.112 -10.159 0.055 1.00 61.21 C ATOM 67 NH1 ARG A 4 10.863 -10.425 -1.005 1.00 24.13 N ATOM 68 NH2 ARG A 4 10.494 -10.576 1.255 1.00 23.41 N ATOM 0 H ARG A 4 6.147 -5.600 -2.349 1.00 11.21 H new ATOM 0 HA ARG A 4 8.105 -7.185 -3.538 1.00 52.32 H new ATOM 0 HB2 ARG A 4 5.426 -7.728 -2.241 1.00 62.21 H new ATOM 0 HB3 ARG A 4 6.372 -9.044 -2.906 1.00 62.21 H new ATOM 0 HG2 ARG A 4 7.565 -7.096 -0.918 1.00 0.44 H new ATOM 0 HG3 ARG A 4 6.639 -8.487 -0.392 1.00 0.44 H new ATOM 0 HD2 ARG A 4 8.245 -9.826 -2.010 1.00 44.45 H new ATOM 0 HD3 ARG A 4 9.274 -8.416 -1.863 1.00 44.45 H new ATOM 0 HE ARG A 4 8.427 -9.289 0.752 1.00 53.03 H new ATOM 0 HH11 ARG A 4 10.572 -10.106 -1.929 1.00 24.13 H new ATOM 0 HH12 ARG A 4 11.731 -10.949 -0.896 1.00 24.13 H new ATOM 0 HH21 ARG A 4 9.919 -10.373 2.072 1.00 23.41 H new ATOM 0 HH22 ARG A 4 11.363 -11.100 1.360 1.00 23.41 H new ATOM 82 N ARG A 5 5.410 -6.827 -5.330 1.00 41.12 N ATOM 83 CA ARG A 5 4.810 -7.097 -6.631 1.00 51.32 C ATOM 84 C ARG A 5 5.754 -6.692 -7.760 1.00 14.42 C ATOM 85 O ARG A 5 5.919 -7.422 -8.737 1.00 22.43 O ATOM 86 CB ARG A 5 3.482 -6.349 -6.769 1.00 23.30 C ATOM 87 CG ARG A 5 2.696 -6.729 -8.013 1.00 50.11 C ATOM 88 CD ARG A 5 2.369 -8.214 -8.034 1.00 14.23 C ATOM 89 NE ARG A 5 1.267 -8.519 -8.943 1.00 2.10 N ATOM 90 CZ ARG A 5 -0.012 -8.342 -8.633 1.00 52.31 C ATOM 91 NH1 ARG A 5 -0.350 -7.863 -7.443 1.00 65.34 N ATOM 92 NH2 ARG A 5 -0.957 -8.643 -9.514 1.00 55.33 N ATOM 0 H ARG A 5 4.928 -6.114 -4.783 1.00 41.12 H new ATOM 0 HA ARG A 5 4.625 -8.169 -6.702 1.00 51.32 H new ATOM 0 HB2 ARG A 5 2.870 -6.546 -5.889 1.00 23.30 H new ATOM 0 HB3 ARG A 5 3.679 -5.277 -6.787 1.00 23.30 H new ATOM 0 HG2 ARG A 5 1.772 -6.151 -8.052 1.00 50.11 H new ATOM 0 HG3 ARG A 5 3.271 -6.470 -8.902 1.00 50.11 H new ATOM 0 HD2 ARG A 5 3.253 -8.776 -8.335 1.00 14.23 H new ATOM 0 HD3 ARG A 5 2.110 -8.542 -7.027 1.00 14.23 H new ATOM 0 HE ARG A 5 1.492 -8.888 -9.867 1.00 2.10 H new ATOM 0 HH11 ARG A 5 0.373 -7.629 -6.763 1.00 65.34 H new ATOM 0 HH12 ARG A 5 -1.333 -7.728 -7.208 1.00 65.34 H new ATOM 0 HH21 ARG A 5 -0.701 -9.011 -10.430 1.00 55.33 H new ATOM 0 HH22 ARG A 5 -1.939 -8.507 -9.275 1.00 55.33 H new ATOM 106 N TYR A 6 6.369 -5.523 -7.618 1.00 52.24 N ATOM 107 CA TYR A 6 7.293 -5.019 -8.627 1.00 4.10 C ATOM 108 C TYR A 6 8.466 -5.976 -8.818 1.00 74.55 C ATOM 109 O TYR A 6 9.074 -6.026 -9.888 1.00 41.03 O ATOM 110 CB TYR A 6 7.810 -3.635 -8.229 1.00 64.43 C ATOM 111 CG TYR A 6 6.728 -2.581 -8.160 1.00 63.52 C ATOM 112 CD1 TYR A 6 5.799 -2.443 -9.184 1.00 22.11 C ATOM 113 CD2 TYR A 6 6.635 -1.725 -7.070 1.00 53.43 C ATOM 114 CE1 TYR A 6 4.810 -1.481 -9.125 1.00 74.21 C ATOM 115 CE2 TYR A 6 5.647 -0.761 -7.002 1.00 44.44 C ATOM 116 CZ TYR A 6 4.738 -0.643 -8.032 1.00 53.54 C ATOM 117 OH TYR A 6 3.752 0.316 -7.969 1.00 44.14 O ATOM 0 H TYR A 6 6.244 -4.907 -6.815 1.00 52.24 H new ATOM 0 HA TYR A 6 6.753 -4.941 -9.571 1.00 4.10 H new ATOM 0 HB2 TYR A 6 8.300 -3.705 -7.258 1.00 64.43 H new ATOM 0 HB3 TYR A 6 8.568 -3.319 -8.946 1.00 64.43 H new ATOM 0 HD1 TYR A 6 5.851 -3.099 -10.040 1.00 22.11 H new ATOM 0 HD2 TYR A 6 7.346 -1.814 -6.262 1.00 53.43 H new ATOM 0 HE1 TYR A 6 4.097 -1.385 -9.930 1.00 74.21 H new ATOM 0 HE2 TYR A 6 5.587 -0.104 -6.147 1.00 44.44 H new ATOM 0 HH TYR A 6 3.840 0.821 -7.134 1.00 44.14 H new ATOM 127 N LEU A 7 8.777 -6.736 -7.774 1.00 74.42 N ATOM 128 CA LEU A 7 9.875 -7.695 -7.825 1.00 45.55 C ATOM 129 C LEU A 7 9.437 -8.990 -8.500 1.00 61.41 C ATOM 130 O LEU A 7 10.253 -9.707 -9.080 1.00 51.21 O ATOM 131 CB LEU A 7 10.388 -7.989 -6.414 1.00 52.25 C ATOM 132 CG LEU A 7 11.508 -7.082 -5.905 1.00 3.15 C ATOM 133 CD1 LEU A 7 12.731 -7.188 -6.802 1.00 63.12 C ATOM 134 CD2 LEU A 7 11.030 -5.640 -5.820 1.00 3.41 C ATOM 0 H LEU A 7 8.284 -6.707 -6.881 1.00 74.42 H new ATOM 0 HA LEU A 7 10.681 -7.256 -8.413 1.00 45.55 H new ATOM 0 HB2 LEU A 7 9.549 -7.920 -5.722 1.00 52.25 H new ATOM 0 HB3 LEU A 7 10.741 -9.020 -6.385 1.00 52.25 H new ATOM 0 HG LEU A 7 11.788 -7.410 -4.904 1.00 3.15 H new ATOM 0 HD11 LEU A 7 13.518 -6.535 -6.423 1.00 63.12 H new ATOM 0 HD12 LEU A 7 13.087 -8.218 -6.811 1.00 63.12 H new ATOM 0 HD13 LEU A 7 12.466 -6.887 -7.816 1.00 63.12 H new ATOM 0 HD21 LEU A 7 11.841 -5.009 -5.456 1.00 3.41 H new ATOM 0 HD22 LEU A 7 10.722 -5.300 -6.809 1.00 3.41 H new ATOM 0 HD23 LEU A 7 10.185 -5.577 -5.135 1.00 3.41 H new ATOM 146 N SER A 8 8.143 -9.284 -8.422 1.00 21.03 N ATOM 147 CA SER A 8 7.596 -10.494 -9.023 1.00 61.44 C ATOM 148 C SER A 8 7.292 -10.276 -10.503 1.00 23.35 C ATOM 149 O SER A 8 7.544 -11.148 -11.335 1.00 14.20 O ATOM 150 CB SER A 8 6.326 -10.925 -8.288 1.00 75.53 C ATOM 151 OG SER A 8 5.931 -12.230 -8.674 1.00 73.55 O ATOM 0 H SER A 8 7.454 -8.700 -7.948 1.00 21.03 H new ATOM 0 HA SER A 8 8.343 -11.283 -8.936 1.00 61.44 H new ATOM 0 HB2 SER A 8 6.498 -10.897 -7.212 1.00 75.53 H new ATOM 0 HB3 SER A 8 5.522 -10.220 -8.501 1.00 75.53 H new ATOM 0 HG SER A 8 5.118 -12.483 -8.189 1.00 73.55 H new ATOM 157 N VAL A 9 6.749 -9.106 -10.822 1.00 43.13 N ATOM 158 CA VAL A 9 6.411 -8.771 -12.201 1.00 4.05 C ATOM 159 C VAL A 9 7.658 -8.729 -13.077 1.00 51.13 C ATOM 160 O VAL A 9 7.603 -9.035 -14.269 1.00 12.04 O ATOM 161 CB VAL A 9 5.690 -7.413 -12.287 1.00 50.14 C ATOM 162 CG1 VAL A 9 4.379 -7.454 -11.517 1.00 22.12 C ATOM 163 CG2 VAL A 9 6.588 -6.299 -11.770 1.00 34.24 C ATOM 0 H VAL A 9 6.534 -8.374 -10.145 1.00 43.13 H new ATOM 0 HA VAL A 9 5.743 -9.552 -12.563 1.00 4.05 H new ATOM 0 HB VAL A 9 5.462 -7.208 -13.333 1.00 50.14 H new ATOM 0 HG11 VAL A 9 3.884 -6.486 -11.589 1.00 22.12 H new ATOM 0 HG12 VAL A 9 3.733 -8.224 -11.939 1.00 22.12 H new ATOM 0 HG13 VAL A 9 4.579 -7.682 -10.470 1.00 22.12 H new ATOM 0 HG21 VAL A 9 6.062 -5.347 -11.838 1.00 34.24 H new ATOM 0 HG22 VAL A 9 6.849 -6.495 -10.730 1.00 34.24 H new ATOM 0 HG23 VAL A 9 7.497 -6.256 -12.371 1.00 34.24 H new ATOM 173 N PHE A 10 8.782 -8.348 -12.480 1.00 22.12 N ATOM 174 CA PHE A 10 10.044 -8.265 -13.206 1.00 71.44 C ATOM 175 C PHE A 10 10.509 -9.650 -13.648 1.00 51.12 C ATOM 176 O PHE A 10 11.233 -9.789 -14.634 1.00 40.42 O ATOM 177 CB PHE A 10 11.117 -7.609 -12.335 1.00 15.31 C ATOM 178 CG PHE A 10 12.473 -7.574 -12.978 1.00 62.14 C ATOM 179 CD1 PHE A 10 12.715 -6.760 -14.073 1.00 74.14 C ATOM 180 CD2 PHE A 10 13.507 -8.355 -12.488 1.00 63.11 C ATOM 181 CE1 PHE A 10 13.962 -6.727 -14.668 1.00 31.12 C ATOM 182 CE2 PHE A 10 14.757 -8.326 -13.078 1.00 51.11 C ATOM 183 CZ PHE A 10 14.985 -7.510 -14.169 1.00 14.02 C ATOM 0 H PHE A 10 8.845 -8.092 -11.495 1.00 22.12 H new ATOM 0 HA PHE A 10 9.883 -7.654 -14.094 1.00 71.44 H new ATOM 0 HB2 PHE A 10 10.809 -6.590 -12.099 1.00 15.31 H new ATOM 0 HB3 PHE A 10 11.186 -8.148 -11.390 1.00 15.31 H new ATOM 0 HD1 PHE A 10 11.920 -6.144 -14.466 1.00 74.14 H new ATOM 0 HD2 PHE A 10 13.335 -8.994 -11.635 1.00 63.11 H new ATOM 0 HE1 PHE A 10 14.137 -6.090 -15.522 1.00 31.12 H new ATOM 0 HE2 PHE A 10 15.554 -8.941 -12.686 1.00 51.11 H new ATOM 0 HZ PHE A 10 15.961 -7.484 -14.631 1.00 14.02 H new ATOM 193 N PHE A 11 10.088 -10.672 -12.911 1.00 32.12 N ATOM 194 CA PHE A 11 10.462 -12.046 -13.225 1.00 33.35 C ATOM 195 C PHE A 11 9.476 -12.667 -14.210 1.00 51.43 C ATOM 196 O PHE A 11 9.872 -13.354 -15.151 1.00 64.42 O ATOM 197 CB PHE A 11 10.519 -12.886 -11.947 1.00 1.03 C ATOM 198 CG PHE A 11 11.817 -12.756 -11.202 1.00 30.20 C ATOM 199 CD1 PHE A 11 12.296 -11.510 -10.830 1.00 32.54 C ATOM 200 CD2 PHE A 11 12.559 -13.880 -10.875 1.00 15.03 C ATOM 201 CE1 PHE A 11 13.490 -11.387 -10.144 1.00 34.52 C ATOM 202 CE2 PHE A 11 13.753 -13.763 -10.189 1.00 34.23 C ATOM 203 CZ PHE A 11 14.219 -12.515 -9.824 1.00 24.50 C ATOM 0 H PHE A 11 9.488 -10.575 -12.092 1.00 32.12 H new ATOM 0 HA PHE A 11 11.449 -12.030 -13.687 1.00 33.35 H new ATOM 0 HB2 PHE A 11 9.701 -12.590 -11.290 1.00 1.03 H new ATOM 0 HB3 PHE A 11 10.359 -13.933 -12.203 1.00 1.03 H new ATOM 0 HD1 PHE A 11 11.730 -10.625 -11.079 1.00 32.54 H new ATOM 0 HD2 PHE A 11 12.200 -14.858 -11.159 1.00 15.03 H new ATOM 0 HE1 PHE A 11 13.852 -10.410 -9.859 1.00 34.52 H new ATOM 0 HE2 PHE A 11 14.321 -14.647 -9.939 1.00 34.23 H new ATOM 0 HZ PHE A 11 15.152 -12.422 -9.289 1.00 24.50 H new ATOM 213 N ARG A 12 8.190 -12.419 -13.987 1.00 15.54 N ATOM 214 CA ARG A 12 7.146 -12.954 -14.853 1.00 43.42 C ATOM 215 C ARG A 12 7.310 -12.441 -16.281 1.00 70.32 C ATOM 216 O ARG A 12 6.940 -13.117 -17.241 1.00 61.33 O ATOM 217 CB ARG A 12 5.765 -12.573 -14.319 1.00 15.24 C ATOM 218 CG ARG A 12 5.523 -13.017 -12.885 1.00 55.51 C ATOM 219 CD ARG A 12 4.977 -14.435 -12.826 1.00 14.44 C ATOM 220 NE ARG A 12 4.227 -14.681 -11.597 1.00 34.21 N ATOM 221 CZ ARG A 12 3.698 -15.859 -11.282 1.00 43.43 C ATOM 222 NH1 ARG A 12 3.838 -16.892 -12.102 1.00 15.35 N ATOM 223 NH2 ARG A 12 3.029 -16.005 -10.146 1.00 3.54 N ATOM 0 H ARG A 12 7.845 -11.851 -13.213 1.00 15.54 H new ATOM 0 HA ARG A 12 7.237 -14.040 -14.862 1.00 43.42 H new ATOM 0 HB2 ARG A 12 5.647 -11.491 -14.380 1.00 15.24 H new ATOM 0 HB3 ARG A 12 5.002 -13.014 -14.961 1.00 15.24 H new ATOM 0 HG2 ARG A 12 6.455 -12.961 -12.323 1.00 55.51 H new ATOM 0 HG3 ARG A 12 4.821 -12.335 -12.405 1.00 55.51 H new ATOM 0 HD2 ARG A 12 4.331 -14.611 -13.686 1.00 14.44 H new ATOM 0 HD3 ARG A 12 5.802 -15.144 -12.896 1.00 14.44 H new ATOM 0 HE ARG A 12 4.102 -13.907 -10.945 1.00 34.21 H new ATOM 0 HH11 ARG A 12 4.352 -16.783 -12.976 1.00 15.35 H new ATOM 0 HH12 ARG A 12 3.431 -17.795 -11.859 1.00 15.35 H new ATOM 0 HH21 ARG A 12 2.920 -15.213 -9.513 1.00 3.54 H new ATOM 0 HH22 ARG A 12 2.624 -16.910 -9.906 1.00 3.54 H new ATOM 237 N LYS A 13 7.866 -11.242 -16.414 1.00 2.12 N ATOM 238 CA LYS A 13 8.080 -10.638 -17.723 1.00 42.24 C ATOM 239 C LYS A 13 8.952 -11.532 -18.599 1.00 70.02 C ATOM 240 O LYS A 13 8.643 -11.764 -19.769 1.00 2.24 O ATOM 241 CB LYS A 13 8.732 -9.262 -17.573 1.00 4.43 C ATOM 242 CG LYS A 13 8.500 -8.345 -18.761 1.00 51.22 C ATOM 243 CD LYS A 13 7.073 -7.823 -18.792 1.00 61.12 C ATOM 244 CE LYS A 13 6.869 -6.697 -17.790 1.00 24.41 C ATOM 245 NZ LYS A 13 5.452 -6.602 -17.344 1.00 11.13 N ATOM 0 H LYS A 13 8.177 -10.669 -15.630 1.00 2.12 H new ATOM 0 HA LYS A 13 7.109 -10.523 -18.204 1.00 42.24 H new ATOM 0 HB2 LYS A 13 8.345 -8.782 -16.674 1.00 4.43 H new ATOM 0 HB3 LYS A 13 9.805 -9.392 -17.429 1.00 4.43 H new ATOM 0 HG2 LYS A 13 9.194 -7.506 -18.715 1.00 51.22 H new ATOM 0 HG3 LYS A 13 8.711 -8.884 -19.685 1.00 51.22 H new ATOM 0 HD2 LYS A 13 6.837 -7.466 -19.795 1.00 61.12 H new ATOM 0 HD3 LYS A 13 6.382 -8.637 -18.572 1.00 61.12 H new ATOM 0 HE2 LYS A 13 7.512 -6.860 -16.925 1.00 24.41 H new ATOM 0 HE3 LYS A 13 7.173 -5.751 -18.239 1.00 24.41 H new ATOM 0 HZ1 LYS A 13 5.354 -5.823 -16.662 1.00 11.13 H new ATOM 0 HZ2 LYS A 13 4.841 -6.421 -18.166 1.00 11.13 H new ATOM 0 HZ3 LYS A 13 5.170 -7.495 -16.892 1.00 11.13 H new ATOM 259 N HIS A 14 10.042 -12.033 -18.026 1.00 34.11 N ATOM 260 CA HIS A 14 10.957 -12.904 -18.754 1.00 70.24 C ATOM 261 C HIS A 14 10.577 -14.370 -18.568 1.00 13.14 C ATOM 262 O HIS A 14 10.198 -15.049 -19.522 1.00 74.03 O ATOM 263 CB HIS A 14 12.394 -12.675 -18.286 1.00 43.53 C ATOM 264 CG HIS A 14 12.801 -11.233 -18.285 1.00 14.02 C ATOM 265 ND1 HIS A 14 12.992 -10.504 -19.439 1.00 52.33 N ATOM 266 CD2 HIS A 14 13.051 -10.385 -17.260 1.00 54.30 C ATOM 267 CE1 HIS A 14 13.343 -9.270 -19.125 1.00 5.21 C ATOM 268 NE2 HIS A 14 13.386 -9.171 -17.808 1.00 60.34 N ATOM 0 H HIS A 14 10.313 -11.850 -17.060 1.00 34.11 H new ATOM 0 HA HIS A 14 10.884 -12.660 -19.814 1.00 70.24 H new ATOM 0 HB2 HIS A 14 12.508 -13.077 -17.279 1.00 43.53 H new ATOM 0 HB3 HIS A 14 13.071 -13.235 -18.931 1.00 43.53 H new ATOM 0 HD2 HIS A 14 12.997 -10.619 -16.207 1.00 54.30 H new ATOM 0 HE1 HIS A 14 13.558 -8.477 -19.826 1.00 5.21 H new ATOM 0 HE2 HIS A 14 13.628 -8.330 -17.284 1.00 60.34 H new ATOM 276 N ILE A 15 10.681 -14.851 -17.333 1.00 43.53 N ATOM 277 CA ILE A 15 10.348 -16.235 -17.022 1.00 60.04 C ATOM 278 C ILE A 15 8.955 -16.592 -17.529 1.00 71.35 C ATOM 279 O ILE A 15 8.807 -17.332 -18.503 1.00 35.45 O ATOM 280 CB ILE A 15 10.415 -16.504 -15.507 1.00 41.34 C ATOM 281 CG1 ILE A 15 11.813 -16.185 -14.972 1.00 72.33 C ATOM 282 CG2 ILE A 15 10.044 -17.949 -15.209 1.00 1.43 C ATOM 283 CD1 ILE A 15 11.858 -16.000 -13.472 1.00 33.53 C ATOM 0 H ILE A 15 10.993 -14.302 -16.532 1.00 43.53 H new ATOM 0 HA ILE A 15 11.087 -16.858 -17.526 1.00 60.04 H new ATOM 0 HB ILE A 15 9.698 -15.855 -15.005 1.00 41.34 H new ATOM 0 HG12 ILE A 15 12.492 -16.990 -15.251 1.00 72.33 H new ATOM 0 HG13 ILE A 15 12.179 -15.278 -15.453 1.00 72.33 H new ATOM 0 HG21 ILE A 15 10.096 -18.124 -14.134 1.00 1.43 H new ATOM 0 HG22 ILE A 15 9.031 -18.144 -15.560 1.00 1.43 H new ATOM 0 HG23 ILE A 15 10.739 -18.616 -15.719 1.00 1.43 H new ATOM 0 HD11 ILE A 15 12.879 -15.777 -13.163 1.00 33.53 H new ATOM 0 HD12 ILE A 15 11.204 -15.175 -13.187 1.00 33.53 H new ATOM 0 HD13 ILE A 15 11.523 -16.914 -12.982 1.00 33.53 H new ATOM 295 N THR A 16 7.934 -16.060 -16.864 1.00 43.12 N ATOM 296 CA THR A 16 6.553 -16.321 -17.247 1.00 73.42 C ATOM 297 C THR A 16 6.222 -15.674 -18.587 1.00 74.31 C ATOM 298 O THR A 16 5.445 -14.721 -18.653 1.00 3.34 O ATOM 299 CB THR A 16 5.567 -15.804 -16.183 1.00 21.05 C ATOM 300 OG1 THR A 16 5.931 -16.307 -14.892 1.00 72.43 O ATOM 301 CG2 THR A 16 4.143 -16.225 -16.514 1.00 1.55 C ATOM 0 H THR A 16 8.038 -15.445 -16.057 1.00 43.12 H new ATOM 0 HA THR A 16 6.449 -17.403 -17.333 1.00 73.42 H new ATOM 0 HB THR A 16 5.614 -14.715 -16.175 1.00 21.05 H new ATOM 0 HG1 THR A 16 5.477 -17.161 -14.734 1.00 72.43 H new ATOM 0 HG21 THR A 16 3.465 -15.848 -15.748 1.00 1.55 H new ATOM 0 HG22 THR A 16 3.859 -15.816 -17.484 1.00 1.55 H new ATOM 0 HG23 THR A 16 4.084 -17.313 -16.548 1.00 1.55 H new TER 309 THR A 16