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+ 168:sc= 0.00301 (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 -20:sc= 0.19 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.055) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.661 4.515 -0.491 1.00 11.42 N ATOM 2 CA GLU A 1 -13.402 3.584 -1.583 1.00 14.14 C ATOM 3 C GLU A 1 -13.312 2.151 -1.065 1.00 40.52 C ATOM 4 O GLU A 1 -14.248 1.365 -1.215 1.00 21.44 O ATOM 5 CB GLU A 1 -12.107 3.958 -2.307 1.00 15.44 C ATOM 6 CG GLU A 1 -12.333 4.566 -3.682 1.00 22.14 C ATOM 7 CD GLU A 1 -13.199 5.810 -3.634 1.00 40.45 C ATOM 8 OE1 GLU A 1 -12.930 6.689 -2.788 1.00 63.15 O ATOM 9 OE2 GLU A 1 -14.144 5.905 -4.444 1.00 11.25 O ATOM 0 H1 GLU A 1 -13.518 5.490 -0.824 1.00 11.42 H new ATOM 0 H2 GLU A 1 -14.642 4.402 -0.163 1.00 11.42 H new ATOM 0 H3 GLU A 1 -13.009 4.319 0.295 1.00 11.42 H new ATOM 0 HA GLU A 1 -14.233 3.648 -2.285 1.00 14.14 H new ATOM 0 HB2 GLU A 1 -11.549 4.665 -1.693 1.00 15.44 H new ATOM 0 HB3 GLU A 1 -11.488 3.067 -2.410 1.00 15.44 H new ATOM 0 HG2 GLU A 1 -11.370 4.815 -4.128 1.00 22.14 H new ATOM 0 HG3 GLU A 1 -12.802 3.826 -4.330 1.00 22.14 H new ATOM 16 N LYS A 2 -12.179 1.818 -0.457 1.00 42.22 N ATOM 17 CA LYS A 2 -11.964 0.481 0.084 1.00 14.54 C ATOM 18 C LYS A 2 -11.058 0.529 1.310 1.00 44.43 C ATOM 19 O LYS A 2 -10.832 1.595 1.885 1.00 20.32 O ATOM 20 CB LYS A 2 -11.351 -0.429 -0.981 1.00 63.53 C ATOM 21 CG LYS A 2 -12.072 -0.374 -2.318 1.00 22.25 C ATOM 22 CD LYS A 2 -11.670 -1.531 -3.216 1.00 71.02 C ATOM 23 CE LYS A 2 -11.073 -1.040 -4.526 1.00 4.33 C ATOM 24 NZ LYS A 2 -11.102 -2.091 -5.579 1.00 22.52 N ATOM 0 H LYS A 2 -11.394 2.456 -0.326 1.00 42.22 H new ATOM 0 HA LYS A 2 -12.931 0.078 0.385 1.00 14.54 H new ATOM 0 HB2 LYS A 2 -10.308 -0.150 -1.129 1.00 63.53 H new ATOM 0 HB3 LYS A 2 -11.357 -1.456 -0.616 1.00 63.53 H new ATOM 0 HG2 LYS A 2 -13.149 -0.398 -2.153 1.00 22.25 H new ATOM 0 HG3 LYS A 2 -11.847 0.569 -2.815 1.00 22.25 H new ATOM 0 HD2 LYS A 2 -10.946 -2.160 -2.698 1.00 71.02 H new ATOM 0 HD3 LYS A 2 -12.542 -2.152 -3.423 1.00 71.02 H new ATOM 0 HE2 LYS A 2 -11.625 -0.166 -4.871 1.00 4.33 H new ATOM 0 HE3 LYS A 2 -10.044 -0.722 -4.359 1.00 4.33 H new ATOM 0 HZ1 LYS A 2 -10.686 -1.716 -6.455 1.00 22.52 H new ATOM 0 HZ2 LYS A 2 -10.554 -2.916 -5.261 1.00 22.52 H new ATOM 0 HZ3 LYS A 2 -12.086 -2.377 -5.757 1.00 22.52 H new ATOM 38 N PHE A 3 -10.539 -0.629 1.702 1.00 10.22 N ATOM 39 CA PHE A 3 -9.656 -0.718 2.860 1.00 72.31 C ATOM 40 C PHE A 3 -8.240 -0.280 2.498 1.00 10.54 C ATOM 41 O PHE A 3 -7.917 -0.093 1.326 1.00 45.44 O ATOM 42 CB PHE A 3 -9.636 -2.149 3.403 1.00 42.43 C ATOM 43 CG PHE A 3 -9.284 -2.232 4.861 1.00 12.21 C ATOM 44 CD1 PHE A 3 -10.221 -1.914 5.832 1.00 43.02 C ATOM 45 CD2 PHE A 3 -8.018 -2.626 5.260 1.00 25.14 C ATOM 46 CE1 PHE A 3 -9.901 -1.989 7.174 1.00 63.21 C ATOM 47 CE2 PHE A 3 -7.692 -2.703 6.602 1.00 74.25 C ATOM 48 CZ PHE A 3 -8.634 -2.384 7.559 1.00 15.12 C ATOM 0 H PHE A 3 -10.714 -1.519 1.236 1.00 10.22 H new ATOM 0 HA PHE A 3 -10.039 -0.049 3.631 1.00 72.31 H new ATOM 0 HB2 PHE A 3 -10.615 -2.602 3.247 1.00 42.43 H new ATOM 0 HB3 PHE A 3 -8.919 -2.737 2.830 1.00 42.43 H new ATOM 0 HD1 PHE A 3 -11.212 -1.604 5.536 1.00 43.02 H new ATOM 0 HD2 PHE A 3 -7.277 -2.876 4.515 1.00 25.14 H new ATOM 0 HE1 PHE A 3 -10.640 -1.739 7.921 1.00 63.21 H new ATOM 0 HE2 PHE A 3 -6.701 -3.012 6.901 1.00 74.25 H new ATOM 0 HZ PHE A 3 -8.381 -2.443 8.607 1.00 15.12 H new ATOM 58 N ARG A 4 -7.401 -0.115 3.516 1.00 51.01 N ATOM 59 CA ARG A 4 -6.020 0.304 3.307 1.00 42.14 C ATOM 60 C ARG A 4 -5.110 -0.904 3.103 1.00 1.25 C ATOM 61 O ARG A 4 -3.885 -0.785 3.150 1.00 74.24 O ATOM 62 CB ARG A 4 -5.530 1.131 4.497 1.00 64.40 C ATOM 63 CG ARG A 4 -6.125 2.528 4.555 1.00 32.42 C ATOM 64 CD ARG A 4 -5.654 3.383 3.390 1.00 51.33 C ATOM 65 NE ARG A 4 -5.720 4.810 3.696 1.00 53.01 N ATOM 66 CZ ARG A 4 -4.811 5.448 4.424 1.00 41.23 C ATOM 67 NH1 ARG A 4 -3.770 4.791 4.917 1.00 61.10 N ATOM 68 NH2 ARG A 4 -4.940 6.748 4.659 1.00 75.11 N ATOM 0 H ARG A 4 -7.653 -0.265 4.493 1.00 51.01 H new ATOM 0 HA ARG A 4 -5.985 0.919 2.408 1.00 42.14 H new ATOM 0 HB2 ARG A 4 -5.773 0.604 5.419 1.00 64.40 H new ATOM 0 HB3 ARG A 4 -4.444 1.210 4.451 1.00 64.40 H new ATOM 0 HG2 ARG A 4 -7.213 2.462 4.543 1.00 32.42 H new ATOM 0 HG3 ARG A 4 -5.845 3.005 5.494 1.00 32.42 H new ATOM 0 HD2 ARG A 4 -4.629 3.114 3.134 1.00 51.33 H new ATOM 0 HD3 ARG A 4 -6.267 3.171 2.514 1.00 51.33 H new ATOM 0 HE ARG A 4 -6.507 5.346 3.330 1.00 53.01 H new ATOM 0 HH11 ARG A 4 -3.666 3.792 4.737 1.00 61.10 H new ATOM 0 HH12 ARG A 4 -3.074 5.284 5.476 1.00 61.10 H new ATOM 0 HH21 ARG A 4 -5.738 7.258 4.280 1.00 75.11 H new ATOM 0 HH22 ARG A 4 -4.241 7.237 5.218 1.00 75.11 H new ATOM 82 N ARG A 5 -5.718 -2.064 2.878 1.00 63.24 N ATOM 83 CA ARG A 5 -4.962 -3.294 2.669 1.00 50.02 C ATOM 84 C ARG A 5 -4.166 -3.228 1.369 1.00 21.43 C ATOM 85 O ARG A 5 -3.187 -3.954 1.192 1.00 53.13 O ATOM 86 CB ARG A 5 -5.906 -4.497 2.642 1.00 64.42 C ATOM 87 CG ARG A 5 -6.874 -4.487 1.472 1.00 53.44 C ATOM 88 CD ARG A 5 -7.319 -5.893 1.104 1.00 75.25 C ATOM 89 NE ARG A 5 -7.659 -6.686 2.282 1.00 0.11 N ATOM 90 CZ ARG A 5 -7.820 -8.004 2.259 1.00 61.41 C ATOM 91 NH1 ARG A 5 -7.673 -8.674 1.124 1.00 65.23 N ATOM 92 NH2 ARG A 5 -8.129 -8.656 3.373 1.00 42.13 N ATOM 0 H ARG A 5 -6.731 -2.178 2.836 1.00 63.24 H new ATOM 0 HA ARG A 5 -4.262 -3.408 3.497 1.00 50.02 H new ATOM 0 HB2 ARG A 5 -5.314 -5.411 2.605 1.00 64.42 H new ATOM 0 HB3 ARG A 5 -6.474 -4.523 3.572 1.00 64.42 H new ATOM 0 HG2 ARG A 5 -7.745 -3.883 1.725 1.00 53.44 H new ATOM 0 HG3 ARG A 5 -6.400 -4.017 0.610 1.00 53.44 H new ATOM 0 HD2 ARG A 5 -8.183 -5.838 0.442 1.00 75.25 H new ATOM 0 HD3 ARG A 5 -6.524 -6.391 0.549 1.00 75.25 H new ATOM 0 HE ARG A 5 -7.779 -6.201 3.171 1.00 0.11 H new ATOM 0 HH11 ARG A 5 -7.436 -8.177 0.265 1.00 65.23 H new ATOM 0 HH12 ARG A 5 -7.797 -9.686 1.110 1.00 65.23 H new ATOM 0 HH21 ARG A 5 -8.243 -8.145 4.248 1.00 42.13 H new ATOM 0 HH22 ARG A 5 -8.252 -9.668 3.354 1.00 42.13 H new ATOM 106 N TYR A 6 -4.592 -2.355 0.463 1.00 22.15 N ATOM 107 CA TYR A 6 -3.921 -2.196 -0.820 1.00 64.35 C ATOM 108 C TYR A 6 -2.976 -0.999 -0.799 1.00 22.22 C ATOM 109 O TYR A 6 -2.041 -0.915 -1.597 1.00 33.14 O ATOM 110 CB TYR A 6 -4.950 -2.028 -1.940 1.00 2.35 C ATOM 111 CG TYR A 6 -6.289 -2.659 -1.632 1.00 12.44 C ATOM 112 CD1 TYR A 6 -7.269 -1.955 -0.943 1.00 51.55 C ATOM 113 CD2 TYR A 6 -6.574 -3.959 -2.031 1.00 21.52 C ATOM 114 CE1 TYR A 6 -8.493 -2.528 -0.659 1.00 72.13 C ATOM 115 CE2 TYR A 6 -7.796 -4.540 -1.752 1.00 41.13 C ATOM 116 CZ TYR A 6 -8.752 -3.820 -1.066 1.00 30.43 C ATOM 117 OH TYR A 6 -9.971 -4.395 -0.786 1.00 23.11 O ATOM 0 H TYR A 6 -5.400 -1.746 0.594 1.00 22.15 H new ATOM 0 HA TYR A 6 -3.333 -3.095 -1.006 1.00 64.35 H new ATOM 0 HB2 TYR A 6 -5.095 -0.965 -2.133 1.00 2.35 H new ATOM 0 HB3 TYR A 6 -4.553 -2.467 -2.855 1.00 2.35 H new ATOM 0 HD1 TYR A 6 -7.070 -0.942 -0.624 1.00 51.55 H new ATOM 0 HD2 TYR A 6 -5.828 -4.525 -2.568 1.00 21.52 H new ATOM 0 HE1 TYR A 6 -9.243 -1.967 -0.121 1.00 72.13 H new ATOM 0 HE2 TYR A 6 -8.002 -5.552 -2.069 1.00 41.13 H new ATOM 0 HH TYR A 6 -9.992 -5.308 -1.142 1.00 23.11 H new ATOM 127 N LEU A 7 -3.226 -0.074 0.122 1.00 71.51 N ATOM 128 CA LEU A 7 -2.398 1.120 0.251 1.00 63.21 C ATOM 129 C LEU A 7 -1.172 0.842 1.115 1.00 50.04 C ATOM 130 O LEU A 7 -0.223 1.627 1.135 1.00 70.41 O ATOM 131 CB LEU A 7 -3.212 2.266 0.855 1.00 23.23 C ATOM 132 CG LEU A 7 -4.226 2.931 -0.075 1.00 11.24 C ATOM 133 CD1 LEU A 7 -3.555 3.382 -1.363 1.00 22.41 C ATOM 134 CD2 LEU A 7 -5.377 1.983 -0.374 1.00 74.22 C ATOM 0 H LEU A 7 -3.995 -0.128 0.790 1.00 71.51 H new ATOM 0 HA LEU A 7 -2.060 1.407 -0.745 1.00 63.21 H new ATOM 0 HB2 LEU A 7 -3.744 1.887 1.728 1.00 23.23 H new ATOM 0 HB3 LEU A 7 -2.520 3.029 1.210 1.00 23.23 H new ATOM 0 HG LEU A 7 -4.628 3.811 0.427 1.00 11.24 H new ATOM 0 HD11 LEU A 7 -4.293 3.853 -2.012 1.00 22.41 H new ATOM 0 HD12 LEU A 7 -2.766 4.098 -1.131 1.00 22.41 H new ATOM 0 HD13 LEU A 7 -3.124 2.519 -1.870 1.00 22.41 H new ATOM 0 HD21 LEU A 7 -6.089 2.473 -1.038 1.00 74.22 H new ATOM 0 HD22 LEU A 7 -4.992 1.084 -0.855 1.00 74.22 H new ATOM 0 HD23 LEU A 7 -5.876 1.711 0.556 1.00 74.22 H new ATOM 146 N SER A 8 -1.196 -0.281 1.825 1.00 35.33 N ATOM 147 CA SER A 8 -0.088 -0.663 2.692 1.00 71.43 C ATOM 148 C SER A 8 1.102 -1.151 1.869 1.00 14.53 C ATOM 149 O SER A 8 2.203 -1.324 2.392 1.00 53.44 O ATOM 150 CB SER A 8 -0.529 -1.755 3.669 1.00 64.44 C ATOM 151 OG SER A 8 0.526 -2.111 4.544 1.00 24.05 O ATOM 0 H SER A 8 -1.972 -0.943 1.817 1.00 35.33 H new ATOM 0 HA SER A 8 0.219 0.217 3.257 1.00 71.43 H new ATOM 0 HB2 SER A 8 -1.384 -1.406 4.248 1.00 64.44 H new ATOM 0 HB3 SER A 8 -0.857 -2.634 3.114 1.00 64.44 H new ATOM 0 HG SER A 8 1.382 -1.842 4.150 1.00 24.05 H new ATOM 157 N VAL A 9 0.871 -1.370 0.578 1.00 14.33 N ATOM 158 CA VAL A 9 1.922 -1.836 -0.318 1.00 74.21 C ATOM 159 C VAL A 9 2.160 -0.842 -1.449 1.00 1.21 C ATOM 160 O VAL A 9 3.260 -0.759 -1.995 1.00 13.50 O ATOM 161 CB VAL A 9 1.576 -3.210 -0.921 1.00 13.22 C ATOM 162 CG1 VAL A 9 1.237 -4.206 0.178 1.00 44.33 C ATOM 163 CG2 VAL A 9 0.427 -3.083 -1.910 1.00 34.50 C ATOM 0 H VAL A 9 -0.035 -1.232 0.130 1.00 14.33 H new ATOM 0 HA VAL A 9 2.830 -1.927 0.278 1.00 74.21 H new ATOM 0 HB VAL A 9 2.448 -3.582 -1.458 1.00 13.22 H new ATOM 0 HG11 VAL A 9 0.995 -5.171 -0.267 1.00 44.33 H new ATOM 0 HG12 VAL A 9 2.092 -4.318 0.844 1.00 44.33 H new ATOM 0 HG13 VAL A 9 0.380 -3.844 0.746 1.00 44.33 H new ATOM 0 HG21 VAL A 9 0.196 -4.063 -2.327 1.00 34.50 H new ATOM 0 HG22 VAL A 9 -0.451 -2.689 -1.399 1.00 34.50 H new ATOM 0 HG23 VAL A 9 0.713 -2.405 -2.714 1.00 34.50 H new ATOM 173 N PHE A 10 1.121 -0.090 -1.797 1.00 0.41 N ATOM 174 CA PHE A 10 1.217 0.900 -2.864 1.00 62.41 C ATOM 175 C PHE A 10 2.009 2.121 -2.405 1.00 31.24 C ATOM 176 O PHE A 10 2.775 2.703 -3.172 1.00 42.04 O ATOM 177 CB PHE A 10 -0.180 1.327 -3.320 1.00 31.44 C ATOM 178 CG PHE A 10 -0.482 0.961 -4.745 1.00 14.13 C ATOM 179 CD1 PHE A 10 0.199 1.566 -5.788 1.00 71.14 C ATOM 180 CD2 PHE A 10 -1.448 0.013 -5.040 1.00 55.04 C ATOM 181 CE1 PHE A 10 -0.079 1.232 -7.100 1.00 41.15 C ATOM 182 CE2 PHE A 10 -1.731 -0.326 -6.351 1.00 43.53 C ATOM 183 CZ PHE A 10 -1.043 0.284 -7.382 1.00 41.44 C ATOM 0 H PHE A 10 0.203 -0.147 -1.356 1.00 0.41 H new ATOM 0 HA PHE A 10 1.742 0.443 -3.703 1.00 62.41 H new ATOM 0 HB2 PHE A 10 -0.923 0.866 -2.669 1.00 31.44 H new ATOM 0 HB3 PHE A 10 -0.278 2.406 -3.201 1.00 31.44 H new ATOM 0 HD1 PHE A 10 0.955 2.307 -5.574 1.00 71.14 H new ATOM 0 HD2 PHE A 10 -1.987 -0.467 -4.237 1.00 55.04 H new ATOM 0 HE1 PHE A 10 0.458 1.712 -7.905 1.00 41.15 H new ATOM 0 HE2 PHE A 10 -2.488 -1.065 -6.568 1.00 43.53 H new ATOM 0 HZ PHE A 10 -1.259 0.020 -8.407 1.00 41.44 H new ATOM 193 N PHE A 11 1.817 2.504 -1.147 1.00 51.01 N ATOM 194 CA PHE A 11 2.512 3.656 -0.584 1.00 73.22 C ATOM 195 C PHE A 11 4.020 3.425 -0.562 1.00 71.24 C ATOM 196 O PHE A 11 4.801 4.365 -0.414 1.00 34.23 O ATOM 197 CB PHE A 11 2.008 3.941 0.832 1.00 31.42 C ATOM 198 CG PHE A 11 0.987 5.042 0.895 1.00 62.11 C ATOM 199 CD1 PHE A 11 -0.354 4.775 0.675 1.00 61.41 C ATOM 200 CD2 PHE A 11 1.370 6.344 1.173 1.00 32.24 C ATOM 201 CE1 PHE A 11 -1.295 5.785 0.733 1.00 32.43 C ATOM 202 CE2 PHE A 11 0.433 7.358 1.232 1.00 64.31 C ATOM 203 CZ PHE A 11 -0.901 7.079 1.011 1.00 22.32 C ATOM 0 H PHE A 11 1.186 2.034 -0.498 1.00 51.01 H new ATOM 0 HA PHE A 11 2.304 4.519 -1.217 1.00 73.22 H new ATOM 0 HB2 PHE A 11 1.574 3.030 1.245 1.00 31.42 H new ATOM 0 HB3 PHE A 11 2.855 4.206 1.464 1.00 31.42 H new ATOM 0 HD1 PHE A 11 -0.668 3.765 0.455 1.00 61.41 H new ATOM 0 HD2 PHE A 11 2.412 6.569 1.345 1.00 32.24 H new ATOM 0 HE1 PHE A 11 -2.338 5.563 0.561 1.00 32.43 H new ATOM 0 HE2 PHE A 11 0.744 8.369 1.451 1.00 64.31 H new ATOM 0 HZ PHE A 11 -1.634 7.871 1.055 1.00 22.32 H new ATOM 213 N ARG A 12 4.422 2.166 -0.710 1.00 11.31 N ATOM 214 CA ARG A 12 5.835 1.810 -0.705 1.00 44.33 C ATOM 215 C ARG A 12 6.487 2.155 -2.041 1.00 40.24 C ATOM 216 O ARG A 12 7.026 1.285 -2.725 1.00 74.33 O ATOM 217 CB ARG A 12 6.007 0.319 -0.412 1.00 13.20 C ATOM 218 CG ARG A 12 6.037 -0.011 1.071 1.00 51.43 C ATOM 219 CD ARG A 12 4.935 -0.988 1.447 1.00 21.52 C ATOM 220 NE ARG A 12 4.907 -1.257 2.882 1.00 52.12 N ATOM 221 CZ ARG A 12 5.783 -2.042 3.500 1.00 70.50 C ATOM 222 NH1 ARG A 12 6.750 -2.632 2.811 1.00 42.32 N ATOM 223 NH2 ARG A 12 5.693 -2.238 4.809 1.00 14.21 N ATOM 0 H ARG A 12 3.788 1.376 -0.835 1.00 11.31 H new ATOM 0 HA ARG A 12 6.326 2.386 0.079 1.00 44.33 H new ATOM 0 HB2 ARG A 12 5.192 -0.231 -0.882 1.00 13.20 H new ATOM 0 HB3 ARG A 12 6.932 -0.029 -0.872 1.00 13.20 H new ATOM 0 HG2 ARG A 12 7.006 -0.437 1.330 1.00 51.43 H new ATOM 0 HG3 ARG A 12 5.926 0.905 1.651 1.00 51.43 H new ATOM 0 HD2 ARG A 12 3.972 -0.585 1.135 1.00 21.52 H new ATOM 0 HD3 ARG A 12 5.080 -1.923 0.906 1.00 21.52 H new ATOM 0 HE ARG A 12 4.175 -0.818 3.441 1.00 52.12 H new ATOM 0 HH11 ARG A 12 6.823 -2.484 1.804 1.00 42.32 H new ATOM 0 HH12 ARG A 12 7.421 -3.234 3.288 1.00 42.32 H new ATOM 0 HH21 ARG A 12 4.951 -1.786 5.343 1.00 14.21 H new ATOM 0 HH22 ARG A 12 6.366 -2.841 5.282 1.00 14.21 H new ATOM 237 N LYS A 13 6.435 3.432 -2.407 1.00 42.42 N ATOM 238 CA LYS A 13 7.021 3.894 -3.659 1.00 54.34 C ATOM 239 C LYS A 13 8.006 5.032 -3.412 1.00 43.44 C ATOM 240 O LYS A 13 9.044 5.122 -4.069 1.00 74.24 O ATOM 241 CB LYS A 13 5.923 4.355 -4.620 1.00 51.34 C ATOM 242 CG LYS A 13 6.149 3.920 -6.057 1.00 32.41 C ATOM 243 CD LYS A 13 5.791 5.024 -7.038 1.00 35.23 C ATOM 244 CE LYS A 13 6.808 6.154 -7.001 1.00 74.11 C ATOM 245 NZ LYS A 13 7.733 6.104 -8.168 1.00 4.14 N ATOM 0 H LYS A 13 5.992 4.165 -1.853 1.00 42.42 H new ATOM 0 HA LYS A 13 7.562 3.060 -4.107 1.00 54.34 H new ATOM 0 HB2 LYS A 13 4.965 3.964 -4.278 1.00 51.34 H new ATOM 0 HB3 LYS A 13 5.855 5.442 -4.585 1.00 51.34 H new ATOM 0 HG2 LYS A 13 7.193 3.637 -6.192 1.00 32.41 H new ATOM 0 HG3 LYS A 13 5.549 3.035 -6.269 1.00 32.41 H new ATOM 0 HD2 LYS A 13 5.739 4.613 -8.046 1.00 35.23 H new ATOM 0 HD3 LYS A 13 4.802 5.416 -6.801 1.00 35.23 H new ATOM 0 HE2 LYS A 13 6.287 7.112 -6.991 1.00 74.11 H new ATOM 0 HE3 LYS A 13 7.384 6.094 -6.078 1.00 74.11 H new ATOM 0 HZ1 LYS A 13 8.411 6.890 -8.107 1.00 4.14 H new ATOM 0 HZ2 LYS A 13 8.248 5.201 -8.164 1.00 4.14 H new ATOM 0 HZ3 LYS A 13 7.186 6.186 -9.049 1.00 4.14 H new ATOM 259 N HIS A 14 7.676 5.899 -2.460 1.00 74.33 N ATOM 260 CA HIS A 14 8.533 7.030 -2.126 1.00 45.23 C ATOM 261 C HIS A 14 9.607 6.620 -1.123 1.00 64.03 C ATOM 262 O HIS A 14 10.678 7.227 -1.062 1.00 73.44 O ATOM 263 CB HIS A 14 7.700 8.178 -1.556 1.00 74.11 C ATOM 264 CG HIS A 14 7.906 9.479 -2.269 1.00 12.44 C ATOM 265 ND1 HIS A 14 6.935 10.455 -2.351 1.00 24.45 N ATOM 266 CD2 HIS A 14 8.981 9.964 -2.932 1.00 44.23 C ATOM 267 CE1 HIS A 14 7.403 11.483 -3.035 1.00 61.52 C ATOM 268 NE2 HIS A 14 8.643 11.211 -3.399 1.00 42.12 N ATOM 0 H HIS A 14 6.821 5.840 -1.907 1.00 74.33 H new ATOM 0 HA HIS A 14 9.022 7.365 -3.040 1.00 45.23 H new ATOM 0 HB2 HIS A 14 6.645 7.909 -1.605 1.00 74.11 H new ATOM 0 HB3 HIS A 14 7.948 8.307 -0.502 1.00 74.11 H new ATOM 0 HD2 HIS A 14 9.928 9.464 -3.069 1.00 44.23 H new ATOM 0 HE1 HIS A 14 6.864 12.392 -3.259 1.00 61.52 H new ATOM 0 HE2 HIS A 14 9.251 11.827 -3.939 1.00 42.12 H new ATOM 276 N ILE A 15 9.315 5.587 -0.340 1.00 10.12 N ATOM 277 CA ILE A 15 10.256 5.096 0.659 1.00 43.31 C ATOM 278 C ILE A 15 11.544 4.603 0.006 1.00 11.43 C ATOM 279 O ILE A 15 12.596 4.552 0.644 1.00 40.12 O ATOM 280 CB ILE A 15 9.647 3.954 1.493 1.00 43.11 C ATOM 281 CG1 ILE A 15 10.668 3.432 2.505 1.00 24.31 C ATOM 282 CG2 ILE A 15 9.172 2.830 0.584 1.00 34.22 C ATOM 283 CD1 ILE A 15 10.081 2.471 3.516 1.00 52.13 C ATOM 0 H ILE A 15 8.434 5.074 -0.378 1.00 10.12 H new ATOM 0 HA ILE A 15 10.483 5.934 1.317 1.00 43.31 H new ATOM 0 HB ILE A 15 8.787 4.341 2.040 1.00 43.11 H new ATOM 0 HG12 ILE A 15 11.476 2.934 1.969 1.00 24.31 H new ATOM 0 HG13 ILE A 15 11.109 4.278 3.033 1.00 24.31 H new ATOM 0 HG21 ILE A 15 8.744 2.030 1.188 1.00 34.22 H new ATOM 0 HG22 ILE A 15 8.415 3.212 -0.102 1.00 34.22 H new ATOM 0 HG23 ILE A 15 10.016 2.442 0.014 1.00 34.22 H new ATOM 0 HD11 ILE A 15 10.862 2.142 4.201 1.00 52.13 H new ATOM 0 HD12 ILE A 15 9.292 2.971 4.078 1.00 52.13 H new ATOM 0 HD13 ILE A 15 9.665 1.607 2.998 1.00 52.13 H new ATOM 295 N THR A 16 11.453 4.243 -1.270 1.00 31.33 N ATOM 296 CA THR A 16 12.610 3.755 -2.010 1.00 71.15 C ATOM 297 C THR A 16 12.464 4.032 -3.503 1.00 5.15 C ATOM 298 O THR A 16 11.802 4.989 -3.906 1.00 24.43 O ATOM 299 CB THR A 16 12.816 2.244 -1.797 1.00 64.14 C ATOM 300 OG1 THR A 16 14.023 1.818 -2.441 1.00 54.31 O ATOM 301 CG2 THR A 16 11.637 1.454 -2.346 1.00 50.40 C ATOM 0 H THR A 16 10.590 4.280 -1.813 1.00 31.33 H new ATOM 0 HA THR A 16 13.479 4.290 -1.627 1.00 71.15 H new ATOM 0 HB THR A 16 12.891 2.058 -0.726 1.00 64.14 H new ATOM 0 HG1 THR A 16 14.148 0.856 -2.299 1.00 54.31 H new ATOM 0 HG21 THR A 16 11.805 0.389 -2.184 1.00 50.40 H new ATOM 0 HG22 THR A 16 10.724 1.759 -1.834 1.00 50.40 H new ATOM 0 HG23 THR A 16 11.535 1.647 -3.414 1.00 50.40 H new TER 309 THR A 16