USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=3 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 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= -0.0478 X(o=-0.048,f=0) USER MOD Single : A 16 THR OG1 : rot -150:sc= -0.763 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.273 -0.207 6.696 1.00 31.02 N ATOM 2 CA GLU A 1 -15.258 -0.568 5.713 1.00 31.03 C ATOM 3 C GLU A 1 -13.857 -0.294 6.253 1.00 13.41 C ATOM 4 O GLU A 1 -13.374 0.839 6.213 1.00 75.04 O ATOM 5 CB GLU A 1 -15.477 0.207 4.413 1.00 62.14 C ATOM 6 CG GLU A 1 -15.118 -0.585 3.166 1.00 42.51 C ATOM 7 CD GLU A 1 -15.990 -1.810 2.980 1.00 35.24 C ATOM 8 OE1 GLU A 1 -17.077 -1.862 3.595 1.00 70.25 O ATOM 9 OE2 GLU A 1 -15.589 -2.717 2.222 1.00 42.03 O ATOM 0 H1 GLU A 1 -17.218 -0.402 6.307 1.00 31.02 H new ATOM 0 H2 GLU A 1 -16.133 -0.766 7.561 1.00 31.02 H new ATOM 0 H3 GLU A 1 -16.193 0.805 6.921 1.00 31.02 H new ATOM 0 HA GLU A 1 -15.348 -1.635 5.510 1.00 31.03 H new ATOM 0 HB2 GLU A 1 -16.522 0.511 4.352 1.00 62.14 H new ATOM 0 HB3 GLU A 1 -14.881 1.119 4.438 1.00 62.14 H new ATOM 0 HG2 GLU A 1 -15.212 0.059 2.292 1.00 42.51 H new ATOM 0 HG3 GLU A 1 -14.074 -0.893 3.224 1.00 42.51 H new ATOM 16 N LYS A 2 -13.208 -1.338 6.758 1.00 53.55 N ATOM 17 CA LYS A 2 -11.863 -1.211 7.305 1.00 64.13 C ATOM 18 C LYS A 2 -10.933 -0.524 6.309 1.00 33.13 C ATOM 19 O LYS A 2 -10.199 0.399 6.665 1.00 33.52 O ATOM 20 CB LYS A 2 -11.307 -2.589 7.670 1.00 31.30 C ATOM 21 CG LYS A 2 -11.412 -3.605 6.545 1.00 22.54 C ATOM 22 CD LYS A 2 -11.048 -5.002 7.021 1.00 72.33 C ATOM 23 CE LYS A 2 -12.285 -5.869 7.201 1.00 43.22 C ATOM 24 NZ LYS A 2 -12.768 -6.422 5.906 1.00 63.10 N ATOM 0 H LYS A 2 -13.592 -2.282 6.800 1.00 53.55 H new ATOM 0 HA LYS A 2 -11.920 -0.598 8.205 1.00 64.13 H new ATOM 0 HB2 LYS A 2 -10.261 -2.485 7.958 1.00 31.30 H new ATOM 0 HB3 LYS A 2 -11.841 -2.968 8.541 1.00 31.30 H new ATOM 0 HG2 LYS A 2 -12.428 -3.607 6.149 1.00 22.54 H new ATOM 0 HG3 LYS A 2 -10.752 -3.314 5.728 1.00 22.54 H new ATOM 0 HD2 LYS A 2 -10.376 -5.469 6.301 1.00 72.33 H new ATOM 0 HD3 LYS A 2 -10.508 -4.937 7.965 1.00 72.33 H new ATOM 0 HE2 LYS A 2 -12.058 -6.688 7.884 1.00 43.22 H new ATOM 0 HE3 LYS A 2 -13.077 -5.280 7.662 1.00 43.22 H new ATOM 0 HZ1 LYS A 2 -13.612 -7.007 6.071 1.00 63.10 H new ATOM 0 HZ2 LYS A 2 -13.009 -5.641 5.263 1.00 63.10 H new ATOM 0 HZ3 LYS A 2 -12.021 -7.005 5.477 1.00 63.10 H new ATOM 38 N PHE A 3 -10.969 -0.980 5.062 1.00 42.24 N ATOM 39 CA PHE A 3 -10.130 -0.408 4.014 1.00 1.34 C ATOM 40 C PHE A 3 -8.673 -0.337 4.463 1.00 13.02 C ATOM 41 O PHE A 3 -8.298 -0.919 5.481 1.00 44.41 O ATOM 42 CB PHE A 3 -10.628 0.988 3.637 1.00 15.23 C ATOM 43 CG PHE A 3 -11.090 1.095 2.213 1.00 40.42 C ATOM 44 CD1 PHE A 3 -10.270 0.690 1.172 1.00 15.24 C ATOM 45 CD2 PHE A 3 -12.345 1.602 1.914 1.00 62.13 C ATOM 46 CE1 PHE A 3 -10.693 0.788 -0.140 1.00 3.50 C ATOM 47 CE2 PHE A 3 -12.774 1.702 0.603 1.00 64.22 C ATOM 48 CZ PHE A 3 -11.946 1.294 -0.425 1.00 52.20 C ATOM 0 H PHE A 3 -11.570 -1.744 4.752 1.00 42.24 H new ATOM 0 HA PHE A 3 -10.192 -1.056 3.140 1.00 1.34 H new ATOM 0 HB2 PHE A 3 -11.449 1.263 4.299 1.00 15.23 H new ATOM 0 HB3 PHE A 3 -9.828 1.708 3.806 1.00 15.23 H new ATOM 0 HD1 PHE A 3 -9.289 0.293 1.388 1.00 15.24 H new ATOM 0 HD2 PHE A 3 -12.995 1.923 2.714 1.00 62.13 H new ATOM 0 HE1 PHE A 3 -10.044 0.469 -0.942 1.00 3.50 H new ATOM 0 HE2 PHE A 3 -13.754 2.098 0.383 1.00 64.22 H new ATOM 0 HZ PHE A 3 -12.278 1.371 -1.450 1.00 52.20 H new ATOM 58 N ARG A 4 -7.858 0.380 3.697 1.00 14.10 N ATOM 59 CA ARG A 4 -6.443 0.527 4.013 1.00 31.44 C ATOM 60 C ARG A 4 -5.735 -0.826 3.979 1.00 15.45 C ATOM 61 O ARG A 4 -5.125 -1.242 4.964 1.00 63.24 O ATOM 62 CB ARG A 4 -6.271 1.169 5.391 1.00 50.13 C ATOM 63 CG ARG A 4 -7.146 2.394 5.605 1.00 31.25 C ATOM 64 CD ARG A 4 -6.381 3.511 6.300 1.00 73.53 C ATOM 65 NE ARG A 4 -6.597 3.505 7.744 1.00 60.44 N ATOM 66 CZ ARG A 4 -7.670 4.023 8.330 1.00 41.42 C ATOM 67 NH1 ARG A 4 -8.621 4.587 7.598 1.00 54.40 N ATOM 68 NH2 ARG A 4 -7.794 3.980 9.650 1.00 64.32 N ATOM 0 H ARG A 4 -8.154 0.869 2.852 1.00 14.10 H new ATOM 0 HA ARG A 4 -5.993 1.173 3.259 1.00 31.44 H new ATOM 0 HB2 ARG A 4 -6.501 0.430 6.158 1.00 50.13 H new ATOM 0 HB3 ARG A 4 -5.227 1.451 5.523 1.00 50.13 H new ATOM 0 HG2 ARG A 4 -7.518 2.749 4.644 1.00 31.25 H new ATOM 0 HG3 ARG A 4 -8.016 2.121 6.202 1.00 31.25 H new ATOM 0 HD2 ARG A 4 -5.316 3.405 6.092 1.00 73.53 H new ATOM 0 HD3 ARG A 4 -6.692 4.472 5.891 1.00 73.53 H new ATOM 0 HE ARG A 4 -5.884 3.079 8.336 1.00 60.44 H new ATOM 0 HH11 ARG A 4 -8.529 4.623 6.583 1.00 54.40 H new ATOM 0 HH12 ARG A 4 -9.444 4.984 8.050 1.00 54.40 H new ATOM 0 HH21 ARG A 4 -7.064 3.548 10.217 1.00 64.32 H new ATOM 0 HH22 ARG A 4 -8.619 4.379 10.098 1.00 64.32 H new ATOM 82 N ARG A 5 -5.824 -1.506 2.841 1.00 3.20 N ATOM 83 CA ARG A 5 -5.194 -2.810 2.680 1.00 11.20 C ATOM 84 C ARG A 5 -4.161 -2.780 1.558 1.00 25.20 C ATOM 85 O ARG A 5 -2.976 -3.028 1.785 1.00 12.24 O ATOM 86 CB ARG A 5 -6.250 -3.877 2.386 1.00 51.00 C ATOM 87 CG ARG A 5 -6.977 -4.373 3.626 1.00 61.05 C ATOM 88 CD ARG A 5 -6.040 -5.126 4.556 1.00 73.43 C ATOM 89 NE ARG A 5 -6.658 -6.337 5.091 1.00 24.32 N ATOM 90 CZ ARG A 5 -7.507 -6.339 6.113 1.00 45.21 C ATOM 91 NH1 ARG A 5 -7.837 -5.201 6.707 1.00 41.32 N ATOM 92 NH2 ARG A 5 -8.027 -7.482 6.543 1.00 11.52 N ATOM 0 H ARG A 5 -6.326 -1.175 2.017 1.00 3.20 H new ATOM 0 HA ARG A 5 -4.686 -3.058 3.612 1.00 11.20 H new ATOM 0 HB2 ARG A 5 -6.980 -3.471 1.686 1.00 51.00 H new ATOM 0 HB3 ARG A 5 -5.772 -4.723 1.893 1.00 51.00 H new ATOM 0 HG2 ARG A 5 -7.415 -3.527 4.156 1.00 61.05 H new ATOM 0 HG3 ARG A 5 -7.800 -5.024 3.331 1.00 61.05 H new ATOM 0 HD2 ARG A 5 -5.130 -5.391 4.018 1.00 73.43 H new ATOM 0 HD3 ARG A 5 -5.745 -4.475 5.379 1.00 73.43 H new ATOM 0 HE ARG A 5 -6.425 -7.230 4.656 1.00 24.32 H new ATOM 0 HH11 ARG A 5 -7.439 -4.321 6.380 1.00 41.32 H new ATOM 0 HH12 ARG A 5 -8.489 -5.206 7.491 1.00 41.32 H new ATOM 0 HH21 ARG A 5 -7.775 -8.360 6.089 1.00 11.52 H new ATOM 0 HH22 ARG A 5 -8.679 -7.483 7.328 1.00 11.52 H new ATOM 106 N TYR A 6 -4.617 -2.476 0.348 1.00 23.21 N ATOM 107 CA TYR A 6 -3.733 -2.416 -0.809 1.00 65.33 C ATOM 108 C TYR A 6 -2.843 -1.178 -0.753 1.00 71.01 C ATOM 109 O TYR A 6 -1.924 -1.022 -1.557 1.00 5.12 O ATOM 110 CB TYR A 6 -4.550 -2.413 -2.102 1.00 54.31 C ATOM 111 CG TYR A 6 -5.271 -1.107 -2.359 1.00 65.42 C ATOM 112 CD1 TYR A 6 -4.637 -0.060 -3.015 1.00 51.32 C ATOM 113 CD2 TYR A 6 -6.583 -0.922 -1.945 1.00 35.42 C ATOM 114 CE1 TYR A 6 -5.291 1.134 -3.252 1.00 44.10 C ATOM 115 CE2 TYR A 6 -7.245 0.267 -2.178 1.00 61.13 C ATOM 116 CZ TYR A 6 -6.595 1.292 -2.831 1.00 42.21 C ATOM 117 OH TYR A 6 -7.250 2.480 -3.064 1.00 43.22 O ATOM 0 H TYR A 6 -5.594 -2.267 0.143 1.00 23.21 H new ATOM 0 HA TYR A 6 -3.095 -3.300 -0.792 1.00 65.33 H new ATOM 0 HB2 TYR A 6 -3.887 -2.624 -2.941 1.00 54.31 H new ATOM 0 HB3 TYR A 6 -5.281 -3.220 -2.062 1.00 54.31 H new ATOM 0 HD1 TYR A 6 -3.616 -0.181 -3.345 1.00 51.32 H new ATOM 0 HD2 TYR A 6 -7.095 -1.722 -1.432 1.00 35.42 H new ATOM 0 HE1 TYR A 6 -4.784 1.939 -3.764 1.00 44.10 H new ATOM 0 HE2 TYR A 6 -8.266 0.393 -1.850 1.00 61.13 H new ATOM 0 HH TYR A 6 -8.161 2.427 -2.706 1.00 43.22 H new ATOM 127 N LEU A 7 -3.124 -0.300 0.204 1.00 70.11 N ATOM 128 CA LEU A 7 -2.350 0.926 0.368 1.00 12.42 C ATOM 129 C LEU A 7 -1.070 0.660 1.154 1.00 55.42 C ATOM 130 O LEU A 7 -0.154 1.482 1.163 1.00 10.31 O ATOM 131 CB LEU A 7 -3.188 1.990 1.079 1.00 72.04 C ATOM 132 CG LEU A 7 -4.341 2.588 0.271 1.00 44.13 C ATOM 133 CD1 LEU A 7 -3.856 3.037 -1.099 1.00 44.20 C ATOM 134 CD2 LEU A 7 -5.474 1.581 0.133 1.00 54.21 C ATOM 0 H LEU A 7 -3.881 -0.414 0.878 1.00 70.11 H new ATOM 0 HA LEU A 7 -2.077 1.290 -0.622 1.00 12.42 H new ATOM 0 HB2 LEU A 7 -3.598 1.553 1.989 1.00 72.04 H new ATOM 0 HB3 LEU A 7 -2.526 2.801 1.385 1.00 72.04 H new ATOM 0 HG LEU A 7 -4.719 3.460 0.804 1.00 44.13 H new ATOM 0 HD11 LEU A 7 -4.690 3.460 -1.660 1.00 44.20 H new ATOM 0 HD12 LEU A 7 -3.079 3.792 -0.980 1.00 44.20 H new ATOM 0 HD13 LEU A 7 -3.452 2.182 -1.640 1.00 44.20 H new ATOM 0 HD21 LEU A 7 -6.286 2.023 -0.445 1.00 54.21 H new ATOM 0 HD22 LEU A 7 -5.109 0.690 -0.378 1.00 54.21 H new ATOM 0 HD23 LEU A 7 -5.840 1.307 1.123 1.00 54.21 H new ATOM 146 N SER A 8 -1.015 -0.494 1.812 1.00 43.54 N ATOM 147 CA SER A 8 0.153 -0.866 2.602 1.00 35.03 C ATOM 148 C SER A 8 1.312 -1.276 1.699 1.00 5.35 C ATOM 149 O SER A 8 2.455 -1.377 2.146 1.00 71.14 O ATOM 150 CB SER A 8 -0.196 -2.012 3.555 1.00 40.02 C ATOM 151 OG SER A 8 -0.400 -1.535 4.874 1.00 53.22 O ATOM 0 H SER A 8 -1.764 -1.186 1.814 1.00 43.54 H new ATOM 0 HA SER A 8 0.460 0.003 3.185 1.00 35.03 H new ATOM 0 HB2 SER A 8 -1.095 -2.519 3.205 1.00 40.02 H new ATOM 0 HB3 SER A 8 0.607 -2.749 3.552 1.00 40.02 H new ATOM 0 HG SER A 8 -0.623 -2.286 5.463 1.00 53.22 H new ATOM 157 N VAL A 9 1.010 -1.508 0.426 1.00 73.40 N ATOM 158 CA VAL A 9 2.025 -1.905 -0.541 1.00 21.02 C ATOM 159 C VAL A 9 2.168 -0.864 -1.646 1.00 31.43 C ATOM 160 O VAL A 9 3.208 -0.774 -2.298 1.00 5.31 O ATOM 161 CB VAL A 9 1.694 -3.269 -1.175 1.00 43.15 C ATOM 162 CG1 VAL A 9 1.388 -4.298 -0.099 1.00 33.41 C ATOM 163 CG2 VAL A 9 0.529 -3.136 -2.145 1.00 25.32 C ATOM 0 H VAL A 9 0.069 -1.428 0.040 1.00 73.40 H new ATOM 0 HA VAL A 9 2.966 -1.985 0.003 1.00 21.02 H new ATOM 0 HB VAL A 9 2.565 -3.612 -1.733 1.00 43.15 H new ATOM 0 HG11 VAL A 9 1.157 -5.255 -0.566 1.00 33.41 H new ATOM 0 HG12 VAL A 9 2.255 -4.412 0.552 1.00 33.41 H new ATOM 0 HG13 VAL A 9 0.533 -3.966 0.490 1.00 33.41 H new ATOM 0 HG21 VAL A 9 0.308 -4.109 -2.584 1.00 25.32 H new ATOM 0 HG22 VAL A 9 -0.349 -2.771 -1.612 1.00 25.32 H new ATOM 0 HG23 VAL A 9 0.792 -2.433 -2.935 1.00 25.32 H new ATOM 173 N PHE A 10 1.116 -0.080 -1.851 1.00 54.35 N ATOM 174 CA PHE A 10 1.124 0.956 -2.878 1.00 75.13 C ATOM 175 C PHE A 10 1.904 2.181 -2.410 1.00 60.35 C ATOM 176 O PHE A 10 2.691 2.754 -3.164 1.00 44.14 O ATOM 177 CB PHE A 10 -0.309 1.357 -3.239 1.00 11.11 C ATOM 178 CG PHE A 10 -0.636 1.171 -4.692 1.00 44.14 C ATOM 179 CD1 PHE A 10 -0.089 2.007 -5.652 1.00 24.32 C ATOM 180 CD2 PHE A 10 -1.491 0.160 -5.099 1.00 63.32 C ATOM 181 CE1 PHE A 10 -0.387 1.838 -6.991 1.00 12.44 C ATOM 182 CE2 PHE A 10 -1.793 -0.015 -6.437 1.00 13.13 C ATOM 183 CZ PHE A 10 -1.242 0.826 -7.383 1.00 50.32 C ATOM 0 H PHE A 10 0.247 -0.142 -1.320 1.00 54.35 H new ATOM 0 HA PHE A 10 1.615 0.551 -3.763 1.00 75.13 H new ATOM 0 HB2 PHE A 10 -1.004 0.768 -2.640 1.00 11.11 H new ATOM 0 HB3 PHE A 10 -0.464 2.402 -2.971 1.00 11.11 H new ATOM 0 HD1 PHE A 10 0.579 2.801 -5.350 1.00 24.32 H new ATOM 0 HD2 PHE A 10 -1.927 -0.499 -4.363 1.00 63.32 H new ATOM 0 HE1 PHE A 10 0.048 2.496 -7.729 1.00 12.44 H new ATOM 0 HE2 PHE A 10 -2.459 -0.809 -6.742 1.00 13.13 H new ATOM 0 HZ PHE A 10 -1.479 0.693 -8.428 1.00 50.32 H new ATOM 193 N PHE A 11 1.680 2.576 -1.161 1.00 50.04 N ATOM 194 CA PHE A 11 2.361 3.734 -0.593 1.00 64.42 C ATOM 195 C PHE A 11 3.860 3.476 -0.470 1.00 44.01 C ATOM 196 O PHE A 11 4.644 4.402 -0.257 1.00 54.01 O ATOM 197 CB PHE A 11 1.776 4.071 0.781 1.00 43.33 C ATOM 198 CG PHE A 11 0.648 5.061 0.724 1.00 14.30 C ATOM 199 CD1 PHE A 11 0.899 6.422 0.789 1.00 15.11 C ATOM 200 CD2 PHE A 11 -0.663 4.630 0.606 1.00 33.02 C ATOM 201 CE1 PHE A 11 -0.138 7.335 0.738 1.00 10.14 C ATOM 202 CE2 PHE A 11 -1.704 5.538 0.554 1.00 11.44 C ATOM 203 CZ PHE A 11 -1.440 6.892 0.619 1.00 14.42 C ATOM 0 H PHE A 11 1.033 2.112 -0.523 1.00 50.04 H new ATOM 0 HA PHE A 11 2.209 4.580 -1.263 1.00 64.42 H new ATOM 0 HB2 PHE A 11 1.421 3.154 1.251 1.00 43.33 H new ATOM 0 HB3 PHE A 11 2.567 4.469 1.416 1.00 43.33 H new ATOM 0 HD1 PHE A 11 1.916 6.774 0.881 1.00 15.11 H new ATOM 0 HD2 PHE A 11 -0.874 3.572 0.554 1.00 33.02 H new ATOM 0 HE1 PHE A 11 0.070 8.393 0.791 1.00 10.14 H new ATOM 0 HE2 PHE A 11 -2.722 5.189 0.463 1.00 11.44 H new ATOM 0 HZ PHE A 11 -2.251 7.604 0.577 1.00 14.42 H new ATOM 213 N ARG A 12 4.251 2.214 -0.606 1.00 64.22 N ATOM 214 CA ARG A 12 5.656 1.834 -0.508 1.00 52.14 C ATOM 215 C ARG A 12 6.398 2.163 -1.800 1.00 44.41 C ATOM 216 O ARG A 12 7.007 1.291 -2.420 1.00 24.43 O ATOM 217 CB ARG A 12 5.782 0.340 -0.202 1.00 10.24 C ATOM 218 CG ARG A 12 6.989 -0.005 0.654 1.00 32.33 C ATOM 219 CD ARG A 12 6.602 -0.883 1.835 1.00 54.00 C ATOM 220 NE ARG A 12 7.542 -1.983 2.030 1.00 72.34 N ATOM 221 CZ ARG A 12 8.704 -1.854 2.659 1.00 24.45 C ATOM 222 NH1 ARG A 12 9.067 -0.678 3.152 1.00 25.31 N ATOM 223 NH2 ARG A 12 9.505 -2.904 2.797 1.00 43.53 N ATOM 0 H ARG A 12 3.615 1.437 -0.784 1.00 64.22 H new ATOM 0 HA ARG A 12 6.105 2.404 0.305 1.00 52.14 H new ATOM 0 HB2 ARG A 12 4.878 0.004 0.307 1.00 10.24 H new ATOM 0 HB3 ARG A 12 5.843 -0.211 -1.141 1.00 10.24 H new ATOM 0 HG2 ARG A 12 7.733 -0.519 0.045 1.00 32.33 H new ATOM 0 HG3 ARG A 12 7.453 0.912 1.017 1.00 32.33 H new ATOM 0 HD2 ARG A 12 6.561 -0.276 2.740 1.00 54.00 H new ATOM 0 HD3 ARG A 12 5.602 -1.285 1.675 1.00 54.00 H new ATOM 0 HE ARG A 12 7.292 -2.901 1.663 1.00 72.34 H new ATOM 0 HH11 ARG A 12 8.453 0.130 3.048 1.00 25.31 H new ATOM 0 HH12 ARG A 12 9.960 -0.581 3.635 1.00 25.31 H new ATOM 0 HH21 ARG A 12 9.228 -3.810 2.420 1.00 43.53 H new ATOM 0 HH22 ARG A 12 10.398 -2.804 3.280 1.00 43.53 H new ATOM 237 N LYS A 13 6.343 3.428 -2.202 1.00 14.30 N ATOM 238 CA LYS A 13 7.010 3.875 -3.418 1.00 51.14 C ATOM 239 C LYS A 13 8.100 4.893 -3.100 1.00 24.15 C ATOM 240 O LYS A 13 8.166 5.960 -3.711 1.00 4.41 O ATOM 241 CB LYS A 13 5.995 4.486 -4.387 1.00 3.42 C ATOM 242 CG LYS A 13 6.316 4.227 -5.849 1.00 52.11 C ATOM 243 CD LYS A 13 5.305 3.286 -6.482 1.00 50.10 C ATOM 244 CE LYS A 13 5.625 3.028 -7.947 1.00 11.32 C ATOM 245 NZ LYS A 13 5.319 1.625 -8.343 1.00 2.22 N ATOM 0 H LYS A 13 5.842 4.163 -1.702 1.00 14.30 H new ATOM 0 HA LYS A 13 7.474 3.007 -3.886 1.00 51.14 H new ATOM 0 HB2 LYS A 13 5.006 4.085 -4.164 1.00 3.42 H new ATOM 0 HB3 LYS A 13 5.948 5.562 -4.219 1.00 3.42 H new ATOM 0 HG2 LYS A 13 6.326 5.171 -6.393 1.00 52.11 H new ATOM 0 HG3 LYS A 13 7.315 3.800 -5.933 1.00 52.11 H new ATOM 0 HD2 LYS A 13 5.296 2.341 -5.939 1.00 50.10 H new ATOM 0 HD3 LYS A 13 4.306 3.713 -6.396 1.00 50.10 H new ATOM 0 HE2 LYS A 13 5.052 3.714 -8.570 1.00 11.32 H new ATOM 0 HE3 LYS A 13 6.679 3.235 -8.130 1.00 11.32 H new ATOM 0 HZ1 LYS A 13 5.551 1.489 -9.348 1.00 2.22 H new ATOM 0 HZ2 LYS A 13 5.885 0.970 -7.766 1.00 2.22 H new ATOM 0 HZ3 LYS A 13 4.308 1.434 -8.192 1.00 2.22 H new ATOM 259 N HIS A 14 8.955 4.557 -2.139 1.00 33.13 N ATOM 260 CA HIS A 14 10.044 5.441 -1.739 1.00 43.11 C ATOM 261 C HIS A 14 11.064 4.695 -0.884 1.00 53.21 C ATOM 262 O HIS A 14 12.271 4.901 -1.019 1.00 72.22 O ATOM 263 CB HIS A 14 9.496 6.643 -0.970 1.00 5.35 C ATOM 264 CG HIS A 14 9.881 7.962 -1.566 1.00 31.33 C ATOM 265 ND1 HIS A 14 8.977 8.980 -1.786 1.00 4.51 N ATOM 266 CD2 HIS A 14 11.080 8.427 -1.987 1.00 44.55 C ATOM 267 CE1 HIS A 14 9.605 10.015 -2.318 1.00 74.44 C ATOM 268 NE2 HIS A 14 10.881 9.705 -2.451 1.00 24.12 N ATOM 0 H HIS A 14 8.914 3.678 -1.623 1.00 33.13 H new ATOM 0 HA HIS A 14 10.543 5.794 -2.641 1.00 43.11 H new ATOM 0 HB2 HIS A 14 8.409 6.574 -0.932 1.00 5.35 H new ATOM 0 HB3 HIS A 14 9.854 6.600 0.058 1.00 5.35 H new ATOM 0 HD2 HIS A 14 12.019 7.893 -1.963 1.00 44.55 H new ATOM 0 HE1 HIS A 14 9.151 10.954 -2.596 1.00 74.44 H new ATOM 0 HE2 HIS A 14 11.602 10.315 -2.836 1.00 24.12 H new ATOM 276 N ILE A 15 10.571 3.831 -0.003 1.00 70.42 N ATOM 277 CA ILE A 15 11.440 3.055 0.873 1.00 13.32 C ATOM 278 C ILE A 15 11.885 1.761 0.201 1.00 20.31 C ATOM 279 O ILE A 15 13.033 1.337 0.341 1.00 11.42 O ATOM 280 CB ILE A 15 10.740 2.715 2.202 1.00 51.20 C ATOM 281 CG1 ILE A 15 9.860 3.882 2.653 1.00 13.14 C ATOM 282 CG2 ILE A 15 11.768 2.377 3.271 1.00 31.34 C ATOM 283 CD1 ILE A 15 9.162 3.638 3.973 1.00 1.34 C ATOM 0 H ILE A 15 9.575 3.651 0.123 1.00 70.42 H new ATOM 0 HA ILE A 15 12.314 3.673 1.079 1.00 13.32 H new ATOM 0 HB ILE A 15 10.104 1.843 2.048 1.00 51.20 H new ATOM 0 HG12 ILE A 15 10.474 4.779 2.736 1.00 13.14 H new ATOM 0 HG13 ILE A 15 9.111 4.079 1.886 1.00 13.14 H new ATOM 0 HG21 ILE A 15 11.258 2.139 4.204 1.00 31.34 H new ATOM 0 HG22 ILE A 15 12.357 1.518 2.950 1.00 31.34 H new ATOM 0 HG23 ILE A 15 12.427 3.232 3.425 1.00 31.34 H new ATOM 0 HD11 ILE A 15 8.556 4.507 4.230 1.00 1.34 H new ATOM 0 HD12 ILE A 15 8.521 2.760 3.889 1.00 1.34 H new ATOM 0 HD13 ILE A 15 9.906 3.471 4.752 1.00 1.34 H new ATOM 295 N THR A 16 10.969 1.136 -0.533 1.00 2.50 N ATOM 296 CA THR A 16 11.267 -0.110 -1.229 1.00 72.00 C ATOM 297 C THR A 16 10.240 -0.389 -2.320 1.00 31.50 C ATOM 298 O THR A 16 10.473 -0.103 -3.495 1.00 2.43 O ATOM 299 CB THR A 16 11.302 -1.302 -0.255 1.00 33.15 C ATOM 300 OG1 THR A 16 10.913 -0.876 1.055 1.00 24.24 O ATOM 301 CG2 THR A 16 12.693 -1.918 -0.202 1.00 14.54 C ATOM 0 H THR A 16 10.015 1.472 -0.661 1.00 2.50 H new ATOM 0 HA THR A 16 12.251 0.008 -1.682 1.00 72.00 H new ATOM 0 HB THR A 16 10.602 -2.056 -0.614 1.00 33.15 H new ATOM 0 HG1 THR A 16 11.362 -1.431 1.726 1.00 24.24 H new ATOM 0 HG21 THR A 16 12.693 -2.758 0.493 1.00 14.54 H new ATOM 0 HG22 THR A 16 12.974 -2.268 -1.195 1.00 14.54 H new ATOM 0 HG23 THR A 16 13.410 -1.169 0.135 1.00 14.54 H new TER 309 THR A 16