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+ 180:sc= 0 (180deg=0) 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 69:sc= 0.261 USER MOD Single : A 13 LYS NZ :NH3+ -132:sc= -0.262 (180deg=-1.57!) 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= -0.825 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.623 -1.140 0.012 1.00 0.05 N ATOM 2 CA GLU A 1 2.010 -0.821 -0.305 1.00 0.54 C ATOM 3 C GLU A 1 2.841 -2.092 -0.452 1.00 1.23 C ATOM 4 O GLU A 1 3.874 -2.251 0.200 1.00 73.55 O ATOM 5 CB GLU A 1 2.612 0.073 0.782 1.00 22.42 C ATOM 6 CG GLU A 1 3.805 0.886 0.310 1.00 43.05 C ATOM 7 CD GLU A 1 4.307 1.853 1.364 1.00 13.32 C ATOM 8 OE1 GLU A 1 3.750 1.854 2.482 1.00 52.32 O ATOM 9 OE2 GLU A 1 5.257 2.609 1.071 1.00 13.23 O ATOM 0 H1 GLU A 1 0.077 -0.260 0.107 1.00 0.05 H new ATOM 0 H2 GLU A 1 0.217 -1.718 -0.751 1.00 0.05 H new ATOM 0 H3 GLU A 1 0.584 -1.670 0.906 1.00 0.05 H new ATOM 0 HA GLU A 1 2.025 -0.286 -1.255 1.00 0.54 H new ATOM 0 HB2 GLU A 1 1.843 0.752 1.149 1.00 22.42 H new ATOM 0 HB3 GLU A 1 2.917 -0.548 1.624 1.00 22.42 H new ATOM 0 HG2 GLU A 1 4.612 0.210 0.029 1.00 43.05 H new ATOM 0 HG3 GLU A 1 3.529 1.442 -0.586 1.00 43.05 H new ATOM 16 N LYS A 2 2.383 -2.995 -1.312 1.00 51.20 N ATOM 17 CA LYS A 2 3.082 -4.252 -1.547 1.00 63.41 C ATOM 18 C LYS A 2 4.165 -4.083 -2.609 1.00 15.04 C ATOM 19 O LYS A 2 3.960 -4.416 -3.776 1.00 43.12 O ATOM 20 CB LYS A 2 2.093 -5.337 -1.981 1.00 1.35 C ATOM 21 CG LYS A 2 2.692 -6.732 -2.003 1.00 32.41 C ATOM 22 CD LYS A 2 1.690 -7.761 -2.500 1.00 41.15 C ATOM 23 CE LYS A 2 0.628 -8.056 -1.453 1.00 33.41 C ATOM 24 NZ LYS A 2 1.114 -9.020 -0.427 1.00 14.14 N ATOM 0 H LYS A 2 1.530 -2.879 -1.858 1.00 51.20 H new ATOM 0 HA LYS A 2 3.557 -4.554 -0.613 1.00 63.41 H new ATOM 0 HB2 LYS A 2 1.238 -5.329 -1.305 1.00 1.35 H new ATOM 0 HB3 LYS A 2 1.716 -5.097 -2.975 1.00 1.35 H new ATOM 0 HG2 LYS A 2 3.573 -6.741 -2.645 1.00 32.41 H new ATOM 0 HG3 LYS A 2 3.025 -7.002 -1.001 1.00 32.41 H new ATOM 0 HD2 LYS A 2 1.214 -7.396 -3.410 1.00 41.15 H new ATOM 0 HD3 LYS A 2 2.212 -8.682 -2.760 1.00 41.15 H new ATOM 0 HE2 LYS A 2 0.330 -7.127 -0.966 1.00 33.41 H new ATOM 0 HE3 LYS A 2 -0.260 -8.460 -1.940 1.00 33.41 H new ATOM 0 HZ1 LYS A 2 0.361 -9.195 0.269 1.00 14.14 H new ATOM 0 HZ2 LYS A 2 1.375 -9.915 -0.888 1.00 14.14 H new ATOM 0 HZ3 LYS A 2 1.946 -8.624 0.055 1.00 14.14 H new ATOM 38 N PHE A 3 5.316 -3.565 -2.195 1.00 43.24 N ATOM 39 CA PHE A 3 6.431 -3.352 -3.111 1.00 41.11 C ATOM 40 C PHE A 3 6.890 -4.671 -3.725 1.00 62.31 C ATOM 41 O PHE A 3 7.436 -4.698 -4.828 1.00 70.22 O ATOM 42 CB PHE A 3 7.598 -2.683 -2.381 1.00 54.23 C ATOM 43 CG PHE A 3 8.537 -1.951 -3.297 1.00 11.12 C ATOM 44 CD1 PHE A 3 8.060 -0.996 -4.180 1.00 43.14 C ATOM 45 CD2 PHE A 3 9.896 -2.218 -3.274 1.00 3.55 C ATOM 46 CE1 PHE A 3 8.922 -0.322 -5.024 1.00 44.34 C ATOM 47 CE2 PHE A 3 10.763 -1.546 -4.115 1.00 24.11 C ATOM 48 CZ PHE A 3 10.276 -0.596 -4.991 1.00 33.22 C ATOM 0 H PHE A 3 5.502 -3.285 -1.232 1.00 43.24 H new ATOM 0 HA PHE A 3 6.090 -2.697 -3.913 1.00 41.11 H new ATOM 0 HB2 PHE A 3 7.202 -1.984 -1.645 1.00 54.23 H new ATOM 0 HB3 PHE A 3 8.156 -3.442 -1.832 1.00 54.23 H new ATOM 0 HD1 PHE A 3 7.003 -0.776 -4.209 1.00 43.14 H new ATOM 0 HD2 PHE A 3 10.283 -2.960 -2.591 1.00 3.55 H new ATOM 0 HE1 PHE A 3 8.537 0.419 -5.709 1.00 44.34 H new ATOM 0 HE2 PHE A 3 11.820 -1.764 -4.087 1.00 24.11 H new ATOM 0 HZ PHE A 3 10.951 -0.069 -5.648 1.00 33.22 H new ATOM 58 N ARG A 4 6.665 -5.763 -3.002 1.00 22.40 N ATOM 59 CA ARG A 4 7.057 -7.086 -3.474 1.00 31.13 C ATOM 60 C ARG A 4 6.477 -7.364 -4.858 1.00 12.45 C ATOM 61 O ARG A 4 7.058 -8.107 -5.648 1.00 25.35 O ATOM 62 CB ARG A 4 6.592 -8.161 -2.489 1.00 53.51 C ATOM 63 CG ARG A 4 7.586 -8.436 -1.373 1.00 43.32 C ATOM 64 CD ARG A 4 7.481 -9.868 -0.874 1.00 22.30 C ATOM 65 NE ARG A 4 8.334 -10.107 0.287 1.00 64.30 N ATOM 66 CZ ARG A 4 9.652 -10.257 0.212 1.00 22.12 C ATOM 67 NH1 ARG A 4 10.264 -10.192 -0.962 1.00 65.30 N ATOM 68 NH2 ARG A 4 10.360 -10.472 1.314 1.00 43.43 N ATOM 0 H ARG A 4 6.213 -5.758 -2.087 1.00 22.40 H new ATOM 0 HA ARG A 4 8.145 -7.112 -3.543 1.00 31.13 H new ATOM 0 HB2 ARG A 4 5.643 -7.854 -2.051 1.00 53.51 H new ATOM 0 HB3 ARG A 4 6.407 -9.086 -3.035 1.00 53.51 H new ATOM 0 HG2 ARG A 4 8.598 -8.248 -1.731 1.00 43.32 H new ATOM 0 HG3 ARG A 4 7.407 -7.748 -0.547 1.00 43.32 H new ATOM 0 HD2 ARG A 4 6.445 -10.086 -0.614 1.00 22.30 H new ATOM 0 HD3 ARG A 4 7.759 -10.552 -1.675 1.00 22.30 H new ATOM 0 HE ARG A 4 7.894 -10.162 1.206 1.00 64.30 H new ATOM 0 HH11 ARG A 4 9.723 -10.026 -1.811 1.00 65.30 H new ATOM 0 HH12 ARG A 4 11.276 -10.307 -1.017 1.00 65.30 H new ATOM 0 HH21 ARG A 4 9.892 -10.522 2.219 1.00 43.43 H new ATOM 0 HH22 ARG A 4 11.372 -10.587 1.256 1.00 43.43 H new ATOM 82 N ARG A 5 5.327 -6.761 -5.143 1.00 61.31 N ATOM 83 CA ARG A 5 4.668 -6.945 -6.430 1.00 55.13 C ATOM 84 C ARG A 5 5.585 -6.528 -7.576 1.00 23.02 C ATOM 85 O ARG A 5 5.594 -7.153 -8.637 1.00 13.32 O ATOM 86 CB ARG A 5 3.370 -6.136 -6.482 1.00 72.53 C ATOM 87 CG ARG A 5 2.651 -6.223 -7.819 1.00 23.42 C ATOM 88 CD ARG A 5 2.264 -7.656 -8.151 1.00 10.10 C ATOM 89 NE ARG A 5 1.567 -7.752 -9.431 1.00 13.34 N ATOM 90 CZ ARG A 5 0.870 -8.817 -9.810 1.00 34.12 C ATOM 91 NH1 ARG A 5 0.777 -9.871 -9.011 1.00 61.43 N ATOM 92 NH2 ARG A 5 0.263 -8.829 -10.990 1.00 12.23 N ATOM 0 H ARG A 5 4.833 -6.142 -4.500 1.00 61.31 H new ATOM 0 HA ARG A 5 4.434 -8.004 -6.542 1.00 55.13 H new ATOM 0 HB2 ARG A 5 2.701 -6.487 -5.696 1.00 72.53 H new ATOM 0 HB3 ARG A 5 3.594 -5.091 -6.267 1.00 72.53 H new ATOM 0 HG2 ARG A 5 1.757 -5.600 -7.794 1.00 23.42 H new ATOM 0 HG3 ARG A 5 3.293 -5.827 -8.605 1.00 23.42 H new ATOM 0 HD2 ARG A 5 3.160 -8.276 -8.179 1.00 10.10 H new ATOM 0 HD3 ARG A 5 1.626 -8.052 -7.360 1.00 10.10 H new ATOM 0 HE ARG A 5 1.618 -6.958 -10.069 1.00 13.34 H new ATOM 0 HH11 ARG A 5 1.241 -9.865 -8.103 1.00 61.43 H new ATOM 0 HH12 ARG A 5 0.241 -10.688 -9.304 1.00 61.43 H new ATOM 0 HH21 ARG A 5 0.332 -8.020 -11.607 1.00 12.23 H new ATOM 0 HH22 ARG A 5 -0.272 -9.648 -11.280 1.00 12.23 H new ATOM 106 N TYR A 6 6.356 -5.469 -7.354 1.00 52.01 N ATOM 107 CA TYR A 6 7.275 -4.967 -8.368 1.00 50.34 C ATOM 108 C TYR A 6 8.465 -5.906 -8.538 1.00 3.21 C ATOM 109 O TYR A 6 9.082 -5.960 -9.603 1.00 33.51 O ATOM 110 CB TYR A 6 7.765 -3.567 -7.994 1.00 52.24 C ATOM 111 CG TYR A 6 6.718 -2.491 -8.174 1.00 51.22 C ATOM 112 CD1 TYR A 6 6.216 -2.186 -9.434 1.00 4.23 C ATOM 113 CD2 TYR A 6 6.231 -1.778 -7.085 1.00 70.53 C ATOM 114 CE1 TYR A 6 5.260 -1.203 -9.603 1.00 63.11 C ATOM 115 CE2 TYR A 6 5.274 -0.795 -7.245 1.00 70.20 C ATOM 116 CZ TYR A 6 4.792 -0.511 -8.506 1.00 31.03 C ATOM 117 OH TYR A 6 3.840 0.469 -8.669 1.00 74.32 O ATOM 0 H TYR A 6 6.363 -4.942 -6.481 1.00 52.01 H new ATOM 0 HA TYR A 6 6.738 -4.916 -9.315 1.00 50.34 H new ATOM 0 HB2 TYR A 6 8.094 -3.572 -6.955 1.00 52.24 H new ATOM 0 HB3 TYR A 6 8.635 -3.321 -8.603 1.00 52.24 H new ATOM 0 HD1 TYR A 6 6.579 -2.727 -10.295 1.00 4.23 H new ATOM 0 HD2 TYR A 6 6.607 -1.996 -6.097 1.00 70.53 H new ATOM 0 HE1 TYR A 6 4.881 -0.978 -10.589 1.00 63.11 H new ATOM 0 HE2 TYR A 6 4.905 -0.252 -6.388 1.00 70.20 H new ATOM 0 HH TYR A 6 3.618 0.858 -7.797 1.00 74.32 H new ATOM 127 N LEU A 7 8.783 -6.644 -7.480 1.00 71.33 N ATOM 128 CA LEU A 7 9.899 -7.583 -7.510 1.00 60.20 C ATOM 129 C LEU A 7 9.492 -8.892 -8.180 1.00 0.14 C ATOM 130 O LEU A 7 10.330 -9.606 -8.730 1.00 41.23 O ATOM 131 CB LEU A 7 10.399 -7.857 -6.090 1.00 75.24 C ATOM 132 CG LEU A 7 11.436 -6.877 -5.543 1.00 43.41 C ATOM 133 CD1 LEU A 7 10.825 -5.495 -5.367 1.00 73.40 C ATOM 134 CD2 LEU A 7 12.005 -7.382 -4.225 1.00 73.21 C ATOM 0 H LEU A 7 8.284 -6.610 -6.591 1.00 71.33 H new ATOM 0 HA LEU A 7 10.704 -7.134 -8.092 1.00 60.20 H new ATOM 0 HB2 LEU A 7 9.541 -7.859 -5.418 1.00 75.24 H new ATOM 0 HB3 LEU A 7 10.827 -8.859 -6.064 1.00 75.24 H new ATOM 0 HG LEU A 7 12.251 -6.802 -6.263 1.00 43.41 H new ATOM 0 HD11 LEU A 7 11.579 -4.811 -4.977 1.00 73.40 H new ATOM 0 HD12 LEU A 7 10.468 -5.130 -6.330 1.00 73.40 H new ATOM 0 HD13 LEU A 7 9.990 -5.552 -4.668 1.00 73.40 H new ATOM 0 HD21 LEU A 7 12.742 -6.671 -3.851 1.00 73.21 H new ATOM 0 HD22 LEU A 7 11.200 -7.487 -3.498 1.00 73.21 H new ATOM 0 HD23 LEU A 7 12.481 -8.350 -4.381 1.00 73.21 H new ATOM 146 N SER A 8 8.200 -9.199 -8.130 1.00 72.20 N ATOM 147 CA SER A 8 7.681 -10.423 -8.730 1.00 45.24 C ATOM 148 C SER A 8 7.447 -10.237 -10.226 1.00 43.05 C ATOM 149 O SER A 8 7.812 -11.091 -11.035 1.00 34.34 O ATOM 150 CB SER A 8 6.378 -10.839 -8.046 1.00 72.15 C ATOM 151 OG SER A 8 6.561 -10.993 -6.650 1.00 22.12 O ATOM 0 H SER A 8 7.493 -8.617 -7.680 1.00 72.20 H new ATOM 0 HA SER A 8 8.423 -11.210 -8.591 1.00 45.24 H new ATOM 0 HB2 SER A 8 5.609 -10.089 -8.235 1.00 72.15 H new ATOM 0 HB3 SER A 8 6.022 -11.776 -8.475 1.00 72.15 H new ATOM 0 HG SER A 8 6.728 -10.117 -6.243 1.00 22.12 H new ATOM 157 N VAL A 9 6.836 -9.113 -10.588 1.00 61.33 N ATOM 158 CA VAL A 9 6.553 -8.813 -11.987 1.00 23.02 C ATOM 159 C VAL A 9 7.813 -8.925 -12.838 1.00 73.55 C ATOM 160 O VAL A 9 7.770 -9.416 -13.967 1.00 43.20 O ATOM 161 CB VAL A 9 5.962 -7.400 -12.149 1.00 34.31 C ATOM 162 CG1 VAL A 9 4.562 -7.336 -11.557 1.00 31.21 C ATOM 163 CG2 VAL A 9 6.870 -6.365 -11.503 1.00 64.23 C ATOM 0 H VAL A 9 6.528 -8.395 -9.932 1.00 61.33 H new ATOM 0 HA VAL A 9 5.822 -9.546 -12.327 1.00 23.02 H new ATOM 0 HB VAL A 9 5.892 -7.174 -13.213 1.00 34.31 H new ATOM 0 HG11 VAL A 9 4.160 -6.330 -11.681 1.00 31.21 H new ATOM 0 HG12 VAL A 9 3.917 -8.050 -12.070 1.00 31.21 H new ATOM 0 HG13 VAL A 9 4.604 -7.582 -10.496 1.00 31.21 H new ATOM 0 HG21 VAL A 9 6.437 -5.373 -11.627 1.00 64.23 H new ATOM 0 HG22 VAL A 9 6.974 -6.585 -10.441 1.00 64.23 H new ATOM 0 HG23 VAL A 9 7.851 -6.395 -11.978 1.00 64.23 H new ATOM 173 N PHE A 10 8.934 -8.468 -12.290 1.00 72.44 N ATOM 174 CA PHE A 10 10.207 -8.517 -13.000 1.00 72.01 C ATOM 175 C PHE A 10 10.558 -9.950 -13.389 1.00 62.10 C ATOM 176 O PHE A 10 11.272 -10.183 -14.365 1.00 32.21 O ATOM 177 CB PHE A 10 11.320 -7.924 -12.135 1.00 4.25 C ATOM 178 CG PHE A 10 11.520 -6.450 -12.342 1.00 10.31 C ATOM 179 CD1 PHE A 10 11.760 -5.941 -13.608 1.00 61.12 C ATOM 180 CD2 PHE A 10 11.467 -5.573 -11.271 1.00 11.53 C ATOM 181 CE1 PHE A 10 11.945 -4.585 -13.802 1.00 32.25 C ATOM 182 CE2 PHE A 10 11.651 -4.215 -11.458 1.00 35.40 C ATOM 183 CZ PHE A 10 11.889 -3.721 -12.725 1.00 72.14 C ATOM 0 H PHE A 10 8.987 -8.060 -11.357 1.00 72.44 H new ATOM 0 HA PHE A 10 10.110 -7.926 -13.911 1.00 72.01 H new ATOM 0 HB2 PHE A 10 11.090 -8.107 -11.085 1.00 4.25 H new ATOM 0 HB3 PHE A 10 12.254 -8.443 -12.352 1.00 4.25 H new ATOM 0 HD1 PHE A 10 11.803 -6.612 -14.453 1.00 61.12 H new ATOM 0 HD2 PHE A 10 11.280 -5.954 -10.278 1.00 11.53 H new ATOM 0 HE1 PHE A 10 12.133 -4.201 -14.794 1.00 32.25 H new ATOM 0 HE2 PHE A 10 11.609 -3.542 -10.614 1.00 35.40 H new ATOM 0 HZ PHE A 10 12.031 -2.661 -12.874 1.00 72.14 H new ATOM 193 N PHE A 11 10.052 -10.907 -12.618 1.00 44.01 N ATOM 194 CA PHE A 11 10.313 -12.318 -12.880 1.00 4.40 C ATOM 195 C PHE A 11 9.292 -12.887 -13.860 1.00 53.10 C ATOM 196 O PHE A 11 9.644 -13.616 -14.787 1.00 25.41 O ATOM 197 CB PHE A 11 10.283 -13.115 -11.574 1.00 44.42 C ATOM 198 CG PHE A 11 11.592 -13.106 -10.836 1.00 53.15 C ATOM 199 CD1 PHE A 11 12.163 -11.912 -10.426 1.00 33.01 C ATOM 200 CD2 PHE A 11 12.250 -14.291 -10.553 1.00 63.50 C ATOM 201 CE1 PHE A 11 13.367 -11.901 -9.748 1.00 32.33 C ATOM 202 CE2 PHE A 11 13.455 -14.287 -9.875 1.00 34.04 C ATOM 203 CZ PHE A 11 14.013 -13.090 -9.471 1.00 30.24 C ATOM 0 H PHE A 11 9.459 -10.731 -11.807 1.00 44.01 H new ATOM 0 HA PHE A 11 11.304 -12.402 -13.326 1.00 4.40 H new ATOM 0 HB2 PHE A 11 9.507 -12.707 -10.926 1.00 44.42 H new ATOM 0 HB3 PHE A 11 10.006 -14.146 -11.793 1.00 44.42 H new ATOM 0 HD1 PHE A 11 11.661 -10.979 -10.639 1.00 33.01 H new ATOM 0 HD2 PHE A 11 11.817 -15.230 -10.866 1.00 63.50 H new ATOM 0 HE1 PHE A 11 13.802 -10.964 -9.435 1.00 32.33 H new ATOM 0 HE2 PHE A 11 13.959 -15.218 -9.662 1.00 34.04 H new ATOM 0 HZ PHE A 11 14.953 -13.084 -8.939 1.00 30.24 H new ATOM 213 N ARG A 12 8.024 -12.548 -13.647 1.00 63.54 N ATOM 214 CA ARG A 12 6.951 -13.027 -14.510 1.00 53.20 C ATOM 215 C ARG A 12 7.129 -12.513 -15.936 1.00 23.32 C ATOM 216 O ARG A 12 6.731 -13.170 -16.898 1.00 42.23 O ATOM 217 CB ARG A 12 5.592 -12.583 -13.963 1.00 65.43 C ATOM 218 CG ARG A 12 5.356 -12.990 -12.518 1.00 55.10 C ATOM 219 CD ARG A 12 5.153 -14.491 -12.388 1.00 22.53 C ATOM 220 NE ARG A 12 3.855 -14.916 -12.904 1.00 14.40 N ATOM 221 CZ ARG A 12 3.323 -16.109 -12.665 1.00 61.43 C ATOM 222 NH1 ARG A 12 3.975 -16.992 -11.922 1.00 24.41 N ATOM 223 NH2 ARG A 12 2.136 -16.422 -13.170 1.00 44.42 N ATOM 0 H ARG A 12 7.715 -11.944 -12.885 1.00 63.54 H new ATOM 0 HA ARG A 12 6.991 -14.116 -14.527 1.00 53.20 H new ATOM 0 HB2 ARG A 12 5.514 -11.499 -14.044 1.00 65.43 H new ATOM 0 HB3 ARG A 12 4.803 -13.007 -14.585 1.00 65.43 H new ATOM 0 HG2 ARG A 12 6.206 -12.683 -11.909 1.00 55.10 H new ATOM 0 HG3 ARG A 12 4.481 -12.468 -12.130 1.00 55.10 H new ATOM 0 HD2 ARG A 12 5.945 -15.012 -12.927 1.00 22.53 H new ATOM 0 HD3 ARG A 12 5.238 -14.779 -11.340 1.00 22.53 H new ATOM 0 HE ARG A 12 3.327 -14.260 -13.480 1.00 14.40 H new ATOM 0 HH11 ARG A 12 4.888 -16.756 -11.532 1.00 24.41 H new ATOM 0 HH12 ARG A 12 3.564 -17.908 -11.740 1.00 24.41 H new ATOM 0 HH21 ARG A 12 1.631 -15.746 -13.743 1.00 44.42 H new ATOM 0 HH22 ARG A 12 1.729 -17.339 -12.985 1.00 44.42 H new ATOM 237 N LYS A 13 7.730 -11.335 -16.064 1.00 22.21 N ATOM 238 CA LYS A 13 7.963 -10.733 -17.371 1.00 51.40 C ATOM 239 C LYS A 13 8.803 -11.652 -18.252 1.00 52.21 C ATOM 240 O LYS A 13 8.453 -11.915 -19.403 1.00 34.40 O ATOM 241 CB LYS A 13 8.662 -9.380 -17.215 1.00 34.02 C ATOM 242 CG LYS A 13 8.673 -8.551 -18.487 1.00 42.14 C ATOM 243 CD LYS A 13 7.321 -7.908 -18.747 1.00 20.14 C ATOM 244 CE LYS A 13 7.190 -6.575 -18.025 1.00 71.43 C ATOM 245 NZ LYS A 13 6.689 -6.745 -16.633 1.00 72.03 N ATOM 0 H LYS A 13 8.065 -10.778 -15.278 1.00 22.21 H new ATOM 0 HA LYS A 13 6.996 -10.583 -17.851 1.00 51.40 H new ATOM 0 HB2 LYS A 13 8.167 -8.813 -16.426 1.00 34.02 H new ATOM 0 HB3 LYS A 13 9.689 -9.546 -16.891 1.00 34.02 H new ATOM 0 HG2 LYS A 13 9.436 -7.777 -18.411 1.00 42.14 H new ATOM 0 HG3 LYS A 13 8.944 -9.184 -19.332 1.00 42.14 H new ATOM 0 HD2 LYS A 13 7.188 -7.757 -19.818 1.00 20.14 H new ATOM 0 HD3 LYS A 13 6.528 -8.580 -18.419 1.00 20.14 H new ATOM 0 HE2 LYS A 13 8.159 -6.077 -18.004 1.00 71.43 H new ATOM 0 HE3 LYS A 13 6.511 -5.927 -18.579 1.00 71.43 H new ATOM 0 HZ1 LYS A 13 5.914 -6.073 -16.458 1.00 72.03 H new ATOM 0 HZ2 LYS A 13 6.340 -7.716 -16.506 1.00 72.03 H new ATOM 0 HZ3 LYS A 13 7.462 -6.564 -15.961 1.00 72.03 H new ATOM 259 N HIS A 14 9.912 -12.138 -17.704 1.00 60.13 N ATOM 260 CA HIS A 14 10.801 -13.030 -18.440 1.00 72.15 C ATOM 261 C HIS A 14 10.358 -14.482 -18.292 1.00 74.50 C ATOM 262 O HIS A 14 10.000 -15.135 -19.273 1.00 31.41 O ATOM 263 CB HIS A 14 12.240 -12.871 -17.948 1.00 54.15 C ATOM 264 CG HIS A 14 12.875 -11.580 -18.364 1.00 64.13 C ATOM 265 ND1 HIS A 14 13.782 -11.487 -19.399 1.00 3.22 N ATOM 266 CD2 HIS A 14 12.729 -10.325 -17.880 1.00 4.24 C ATOM 267 CE1 HIS A 14 14.168 -10.230 -19.531 1.00 71.34 C ATOM 268 NE2 HIS A 14 13.543 -9.505 -18.622 1.00 2.44 N ATOM 0 H HIS A 14 10.217 -11.929 -16.753 1.00 60.13 H new ATOM 0 HA HIS A 14 10.754 -12.760 -19.495 1.00 72.15 H new ATOM 0 HB2 HIS A 14 12.253 -12.939 -16.860 1.00 54.15 H new ATOM 0 HB3 HIS A 14 12.839 -13.700 -18.327 1.00 54.15 H new ATOM 0 HD2 HIS A 14 12.091 -10.024 -17.062 1.00 4.24 H new ATOM 0 HE1 HIS A 14 14.875 -9.859 -20.259 1.00 71.34 H new ATOM 0 HE2 HIS A 14 13.648 -8.499 -18.492 1.00 2.44 H new ATOM 276 N ILE A 15 10.385 -14.981 -17.061 1.00 30.41 N ATOM 277 CA ILE A 15 9.986 -16.356 -16.785 1.00 52.12 C ATOM 278 C ILE A 15 8.581 -16.636 -17.308 1.00 41.13 C ATOM 279 O ILE A 15 8.405 -17.347 -18.298 1.00 52.02 O ATOM 280 CB ILE A 15 10.030 -16.663 -15.277 1.00 25.33 C ATOM 281 CG1 ILE A 15 11.436 -16.414 -14.725 1.00 34.23 C ATOM 282 CG2 ILE A 15 9.600 -18.099 -15.016 1.00 12.02 C ATOM 283 CD1 ILE A 15 11.480 -16.293 -13.218 1.00 11.05 C ATOM 0 H ILE A 15 10.679 -14.454 -16.239 1.00 30.41 H new ATOM 0 HA ILE A 15 10.698 -17.001 -17.300 1.00 52.12 H new ATOM 0 HB ILE A 15 9.335 -15.997 -14.765 1.00 25.33 H new ATOM 0 HG12 ILE A 15 12.089 -17.230 -15.035 1.00 34.23 H new ATOM 0 HG13 ILE A 15 11.835 -15.501 -15.167 1.00 34.23 H new ATOM 0 HG21 ILE A 15 9.636 -18.301 -13.945 1.00 12.02 H new ATOM 0 HG22 ILE A 15 8.583 -18.246 -15.379 1.00 12.02 H new ATOM 0 HG23 ILE A 15 10.273 -18.781 -15.537 1.00 12.02 H new ATOM 0 HD11 ILE A 15 12.507 -16.117 -12.897 1.00 11.05 H new ATOM 0 HD12 ILE A 15 10.853 -15.459 -12.901 1.00 11.05 H new ATOM 0 HD13 ILE A 15 11.112 -17.215 -12.768 1.00 11.05 H new ATOM 295 N THR A 16 7.582 -16.070 -16.638 1.00 20.43 N ATOM 296 CA THR A 16 6.192 -16.258 -17.035 1.00 23.15 C ATOM 297 C THR A 16 5.891 -15.532 -18.341 1.00 32.52 C ATOM 298 O THR A 16 5.560 -16.158 -19.349 1.00 24.25 O ATOM 299 CB THR A 16 5.225 -15.756 -15.946 1.00 54.03 C ATOM 300 OG1 THR A 16 5.500 -16.414 -14.705 1.00 12.14 O ATOM 301 CG2 THR A 16 3.779 -16.007 -16.350 1.00 5.13 C ATOM 0 H THR A 16 7.710 -15.477 -15.818 1.00 20.43 H new ATOM 0 HA THR A 16 6.044 -17.329 -17.176 1.00 23.15 H new ATOM 0 HB THR A 16 5.372 -14.683 -15.827 1.00 54.03 H new ATOM 0 HG1 THR A 16 4.964 -17.232 -14.643 1.00 12.14 H new ATOM 0 HG21 THR A 16 3.114 -15.645 -15.566 1.00 5.13 H new ATOM 0 HG22 THR A 16 3.564 -15.481 -17.280 1.00 5.13 H new ATOM 0 HG23 THR A 16 3.622 -17.076 -16.494 1.00 5.13 H new TER 309 THR A 16