USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 163 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 LYS N :NH3+ 165:sc= -2.03 (180deg=-3.03) USER MOD Single : A 1 LYS NZ :NH3+ 144:sc= -0.829 (180deg=-3.68!) USER MOD Single : A 3 TYR OH : rot 71:sc= 0.589 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.431 2.560 -5.692 1.00 0.00 N ATOM 2 CA LYS A 1 -4.774 2.075 -6.108 1.00 0.00 C ATOM 3 C LYS A 1 -5.754 2.029 -4.932 1.00 0.00 C ATOM 4 O LYS A 1 -6.936 1.731 -5.114 1.00 0.00 O ATOM 5 CB LYS A 1 -4.618 0.683 -6.738 1.00 0.00 C ATOM 6 CG LYS A 1 -4.437 -0.445 -5.732 1.00 0.00 C ATOM 7 CD LYS A 1 -3.046 -0.430 -5.118 1.00 0.00 C ATOM 8 CE LYS A 1 -3.105 -0.202 -3.617 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.349 -1.472 -2.882 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.737 2.341 -6.435 1.00 0.00 H new ATOM 0 H2 LYS A 1 -3.465 3.589 -5.542 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.151 2.090 -4.808 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.190 2.772 -6.836 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.497 0.473 -7.347 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.760 0.696 -7.410 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.184 -0.354 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.608 -1.403 -6.224 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -2.545 -1.376 -5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.450 0.355 -5.584 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.169 0.242 -3.278 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.897 0.511 -3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.820 -1.462 -1.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.365 -1.568 -2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.033 -2.275 -3.462 1.00 0.00 H new ATOM 25 N TRP A 2 -5.264 2.317 -3.728 1.00 0.00 N ATOM 26 CA TRP A 2 -6.096 2.302 -2.541 1.00 0.00 C ATOM 27 C TRP A 2 -6.861 3.629 -2.411 1.00 0.00 C ATOM 28 O TRP A 2 -7.834 3.855 -3.131 1.00 0.00 O ATOM 29 CB TRP A 2 -5.202 2.012 -1.332 1.00 0.00 C ATOM 30 CG TRP A 2 -5.895 1.778 -0.015 1.00 0.00 C ATOM 31 CD1 TRP A 2 -5.289 1.292 1.103 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.277 1.990 0.343 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.167 1.248 2.147 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.398 1.655 1.711 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.415 2.441 -0.331 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -8.603 1.758 2.401 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -9.608 2.538 0.355 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.694 2.200 1.710 1.00 0.00 C ATOM 0 H TRP A 2 -4.290 2.564 -3.555 1.00 0.00 H new ATOM 0 HA TRP A 2 -6.852 1.519 -2.604 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -4.598 1.133 -1.559 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -4.514 2.849 -1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.255 0.984 1.156 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.942 0.958 3.099 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.361 2.710 -1.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.672 1.497 3.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.491 2.881 -0.163 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -10.642 2.291 2.219 1.00 0.00 H new ATOM 49 N TYR A 3 -6.448 4.490 -1.486 1.00 0.00 N ATOM 50 CA TYR A 3 -7.135 5.757 -1.265 1.00 0.00 C ATOM 51 C TYR A 3 -6.188 6.924 -0.935 1.00 0.00 C ATOM 52 O TYR A 3 -5.456 7.388 -1.809 1.00 0.00 O ATOM 53 CB TYR A 3 -8.184 5.574 -0.169 1.00 0.00 C ATOM 54 CG TYR A 3 -7.656 5.080 1.172 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.376 4.551 1.309 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.462 5.123 2.301 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.921 4.078 2.518 1.00 0.00 C ATOM 58 CE2 TYR A 3 -8.011 4.659 3.522 1.00 0.00 C ATOM 59 CZ TYR A 3 -6.741 4.134 3.625 1.00 0.00 C ATOM 60 OH TYR A 3 -6.290 3.663 4.837 1.00 0.00 O ATOM 0 H TYR A 3 -5.643 4.334 -0.879 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.616 6.034 -2.203 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.689 6.527 -0.012 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.936 4.870 -0.525 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.726 4.511 0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.461 5.527 2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.926 3.665 2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.650 4.708 4.391 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.607 4.270 5.190 1.00 0.00 H new ATOM 70 N PHE A 4 -6.238 7.432 0.305 1.00 0.00 N ATOM 71 CA PHE A 4 -5.418 8.573 0.702 1.00 0.00 C ATOM 72 C PHE A 4 -3.932 8.283 0.723 1.00 0.00 C ATOM 73 O PHE A 4 -3.257 8.521 1.727 1.00 0.00 O ATOM 74 CB PHE A 4 -5.836 9.098 2.070 1.00 0.00 C ATOM 75 CG PHE A 4 -5.420 8.247 3.245 1.00 0.00 C ATOM 76 CD1 PHE A 4 -5.066 6.914 3.085 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.378 8.794 4.518 1.00 0.00 C ATOM 78 CE1 PHE A 4 -4.679 6.149 4.172 1.00 0.00 C ATOM 79 CE2 PHE A 4 -4.996 8.033 5.606 1.00 0.00 C ATOM 80 CZ PHE A 4 -4.645 6.709 5.432 1.00 0.00 C ATOM 0 H PHE A 4 -6.838 7.068 1.045 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.593 9.327 -0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.418 10.096 2.200 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.921 9.202 2.084 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.093 6.469 2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.648 9.830 4.661 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.404 5.114 4.033 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -4.972 8.473 6.592 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.344 6.113 6.281 1.00 0.00 H new ATOM 90 N ARG A 5 -3.406 7.815 -0.383 1.00 0.00 N ATOM 91 CA ARG A 5 -1.991 7.555 -0.465 1.00 0.00 C ATOM 92 C ARG A 5 -1.631 6.914 -1.796 1.00 0.00 C ATOM 93 O ARG A 5 -0.770 6.039 -1.858 1.00 0.00 O ATOM 94 CB ARG A 5 -1.511 6.659 0.678 1.00 0.00 C ATOM 95 CG ARG A 5 -2.487 5.561 1.054 1.00 0.00 C ATOM 96 CD ARG A 5 -2.637 4.554 -0.068 1.00 0.00 C ATOM 97 NE ARG A 5 -3.558 5.020 -1.101 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.501 4.648 -2.379 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.544 3.832 -2.803 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.402 5.103 -3.239 1.00 0.00 N ATOM 0 H ARG A 5 -3.932 7.608 -1.232 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.488 8.519 -0.382 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.561 6.205 0.396 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.321 7.277 1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.141 5.056 1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.458 5.998 1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.661 4.359 -0.513 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.996 3.609 0.339 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.292 5.672 -0.826 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.844 3.484 -2.148 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.509 3.553 -3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.136 5.736 -2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.361 4.820 -4.218 1.00 0.00 H new ATOM 114 N VAL A 6 -2.300 7.340 -2.859 1.00 0.00 N ATOM 115 CA VAL A 6 -2.032 6.786 -4.178 1.00 0.00 C ATOM 116 C VAL A 6 -0.657 7.244 -4.662 1.00 0.00 C ATOM 117 O VAL A 6 -0.530 8.072 -5.565 1.00 0.00 O ATOM 118 CB VAL A 6 -3.146 7.149 -5.200 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.721 8.526 -4.917 1.00 0.00 C ATOM 120 CG2 VAL A 6 -2.647 7.051 -6.638 1.00 0.00 C ATOM 0 H VAL A 6 -3.024 8.059 -2.835 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.031 5.699 -4.097 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.945 6.417 -5.081 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.498 8.753 -5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.149 8.543 -3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.929 9.272 -4.986 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.455 7.312 -7.322 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.813 7.738 -6.781 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.316 6.032 -6.840 1.00 0.00 H new ATOM 130 N TYR A 7 0.366 6.701 -4.017 1.00 0.00 N ATOM 131 CA TYR A 7 1.753 7.033 -4.323 1.00 0.00 C ATOM 132 C TYR A 7 2.676 5.822 -4.156 1.00 0.00 C ATOM 133 O TYR A 7 3.898 5.957 -4.219 1.00 0.00 O ATOM 134 CB TYR A 7 2.221 8.160 -3.398 1.00 0.00 C ATOM 135 CG TYR A 7 2.297 7.784 -1.923 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.819 6.562 -1.452 1.00 0.00 C ATOM 137 CD2 TYR A 7 2.848 8.663 -0.996 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.886 6.230 -0.113 1.00 0.00 C ATOM 139 CE2 TYR A 7 2.918 8.337 0.345 1.00 0.00 C ATOM 140 CZ TYR A 7 2.436 7.122 0.782 1.00 0.00 C ATOM 141 OH TYR A 7 2.506 6.797 2.117 1.00 0.00 O ATOM 0 H TYR A 7 0.259 6.018 -3.267 1.00 0.00 H new ATOM 0 HA TYR A 7 1.801 7.351 -5.364 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.206 8.494 -3.725 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.544 9.007 -3.508 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.387 5.860 -2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.228 9.617 -1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.510 5.278 0.230 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.350 9.033 1.049 1.00 0.00 H new ATOM 0 HH TYR A 7 2.922 7.534 2.612 1.00 0.00 H new ATOM 151 N TYR A 8 2.094 4.647 -3.922 1.00 0.00 N ATOM 152 CA TYR A 8 2.881 3.437 -3.722 1.00 0.00 C ATOM 153 C TYR A 8 2.303 2.258 -4.502 1.00 0.00 C ATOM 154 O TYR A 8 2.843 1.871 -5.532 1.00 0.00 O ATOM 155 CB TYR A 8 2.939 3.105 -2.224 1.00 0.00 C ATOM 156 CG TYR A 8 3.083 1.628 -1.923 1.00 0.00 C ATOM 157 CD1 TYR A 8 4.223 0.934 -2.306 1.00 0.00 C ATOM 158 CD2 TYR A 8 2.076 0.926 -1.266 1.00 0.00 C ATOM 159 CE1 TYR A 8 4.359 -0.414 -2.043 1.00 0.00 C ATOM 160 CE2 TYR A 8 2.208 -0.421 -1.001 1.00 0.00 C ATOM 161 CZ TYR A 8 3.350 -1.088 -1.389 1.00 0.00 C ATOM 162 OH TYR A 8 3.483 -2.431 -1.125 1.00 0.00 O ATOM 0 H TYR A 8 1.085 4.510 -3.867 1.00 0.00 H new ATOM 0 HA TYR A 8 3.888 3.618 -4.097 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.777 3.639 -1.777 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.033 3.476 -1.745 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.017 1.458 -2.818 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.179 1.444 -0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 8 5.252 -0.939 -2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.418 -0.952 -0.491 1.00 0.00 H new ATOM 0 HH TYR A 8 2.684 -2.753 -0.658 1.00 0.00 H new ATOM 172 N ARG A 9 1.216 1.693 -3.972 1.00 0.00 N ATOM 173 CA ARG A 9 0.524 0.538 -4.556 1.00 0.00 C ATOM 174 C ARG A 9 0.976 -0.758 -3.890 1.00 0.00 C ATOM 175 O ARG A 9 2.171 -1.033 -3.780 1.00 0.00 O ATOM 176 CB ARG A 9 0.713 0.461 -6.080 1.00 0.00 C ATOM 177 CG ARG A 9 1.933 -0.335 -6.530 1.00 0.00 C ATOM 178 CD ARG A 9 2.654 0.363 -7.666 1.00 0.00 C ATOM 179 NE ARG A 9 2.982 -0.553 -8.757 1.00 0.00 N ATOM 180 CZ ARG A 9 2.071 -1.176 -9.502 1.00 0.00 C ATOM 181 NH1 ARG A 9 0.777 -0.980 -9.282 1.00 0.00 N ATOM 182 NH2 ARG A 9 2.457 -1.996 -10.470 1.00 0.00 N ATOM 0 H ARG A 9 0.784 2.029 -3.111 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.541 0.673 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.178 0.015 -6.521 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.791 1.474 -6.475 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.615 -0.467 -5.690 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.624 -1.330 -6.849 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.030 1.171 -8.048 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.570 0.818 -7.288 1.00 0.00 H new ATOM 0 HE ARG A 9 3.967 -0.725 -8.960 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.476 -0.349 -8.539 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.084 -1.460 -9.856 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.451 -2.149 -10.643 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.760 -2.474 -11.042 1.00 0.00 H new ATOM 196 N GLY A 10 0.009 -1.550 -3.441 1.00 0.00 N ATOM 197 CA GLY A 10 0.320 -2.805 -2.786 1.00 0.00 C ATOM 198 C GLY A 10 0.029 -2.777 -1.296 1.00 0.00 C ATOM 199 O GLY A 10 0.407 -3.698 -0.573 1.00 0.00 O ATOM 0 H GLY A 10 -0.987 -1.344 -3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.257 -3.605 -3.250 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.373 -3.040 -2.942 1.00 0.00 H new ATOM 203 N ILE A 11 -0.642 -1.720 -0.832 1.00 0.00 N ATOM 204 CA ILE A 11 -0.975 -1.588 0.586 1.00 0.00 C ATOM 205 C ILE A 11 -1.551 -2.891 1.129 1.00 0.00 C ATOM 206 O ILE A 11 -1.378 -3.219 2.303 1.00 0.00 O ATOM 207 CB ILE A 11 -2.003 -0.456 0.834 1.00 0.00 C ATOM 208 CG1 ILE A 11 -1.347 0.915 0.722 1.00 0.00 C ATOM 209 CG2 ILE A 11 -2.653 -0.613 2.205 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.817 1.700 -0.482 1.00 0.00 C ATOM 0 H ILE A 11 -0.963 -0.947 -1.415 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.047 -1.344 1.103 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.773 -0.532 0.067 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.557 1.487 1.626 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.265 0.791 0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.372 0.191 2.361 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.166 -1.573 2.257 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.886 -0.569 2.978 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.313 2.666 -0.505 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.583 1.147 -1.391 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.894 1.854 -0.418 1.00 0.00 H new ATOM 222 N TYR A 12 -2.250 -3.620 0.269 1.00 0.00 N ATOM 223 CA TYR A 12 -2.872 -4.877 0.659 1.00 0.00 C ATOM 224 C TYR A 12 -4.051 -4.618 1.593 1.00 0.00 C ATOM 225 O TYR A 12 -4.484 -5.510 2.322 1.00 0.00 O ATOM 226 CB TYR A 12 -1.853 -5.796 1.340 1.00 0.00 C ATOM 227 CG TYR A 12 -2.004 -7.255 0.973 1.00 0.00 C ATOM 228 CD1 TYR A 12 -3.260 -7.822 0.790 1.00 0.00 C ATOM 229 CD2 TYR A 12 -0.889 -8.069 0.809 1.00 0.00 C ATOM 230 CE1 TYR A 12 -3.400 -9.156 0.455 1.00 0.00 C ATOM 231 CE2 TYR A 12 -1.022 -9.402 0.475 1.00 0.00 C ATOM 232 CZ TYR A 12 -2.278 -9.941 0.299 1.00 0.00 C ATOM 233 OH TYR A 12 -2.414 -11.269 -0.034 1.00 0.00 O ATOM 0 H TYR A 12 -2.400 -3.361 -0.706 1.00 0.00 H new ATOM 0 HA TYR A 12 -3.237 -5.372 -0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.848 -5.467 1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.949 -5.691 2.421 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.141 -7.210 0.912 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.098 -7.652 0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -4.383 -9.581 0.316 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.145 -10.020 0.352 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.528 -11.680 -0.107 1.00 0.00 H new ATOM 243 N TYR A 13 -4.570 -3.390 1.564 1.00 0.00 N ATOM 244 CA TYR A 13 -5.702 -3.023 2.406 1.00 0.00 C ATOM 245 C TYR A 13 -6.901 -3.903 2.089 1.00 0.00 C ATOM 246 O TYR A 13 -7.497 -4.511 2.979 1.00 0.00 O ATOM 247 CB TYR A 13 -6.065 -1.544 2.211 1.00 0.00 C ATOM 248 CG TYR A 13 -6.786 -1.247 0.911 1.00 0.00 C ATOM 249 CD1 TYR A 13 -6.091 -1.166 -0.291 1.00 0.00 C ATOM 250 CD2 TYR A 13 -8.161 -1.049 0.887 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.747 -0.897 -1.477 1.00 0.00 C ATOM 252 CE2 TYR A 13 -8.824 -0.779 -0.295 1.00 0.00 C ATOM 253 CZ TYR A 13 -8.113 -0.703 -1.473 1.00 0.00 C ATOM 254 OH TYR A 13 -8.769 -0.435 -2.652 1.00 0.00 O ATOM 0 H TYR A 13 -4.224 -2.638 0.968 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.419 -3.175 3.448 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.692 -1.223 3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.152 -0.949 2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.021 -1.316 -0.297 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.722 -1.107 1.808 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.193 -0.839 -2.402 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.893 -0.628 -0.296 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.727 -0.326 -2.476 1.00 0.00 H new ATOM 264 N ARG A 14 -7.245 -3.965 0.809 1.00 0.00 N ATOM 265 CA ARG A 14 -8.372 -4.774 0.361 1.00 0.00 C ATOM 266 C ARG A 14 -7.901 -5.913 -0.542 1.00 0.00 C ATOM 267 O ARG A 14 -7.712 -7.036 -0.080 1.00 0.00 O ATOM 268 CB ARG A 14 -9.395 -3.906 -0.374 1.00 0.00 C ATOM 269 CG ARG A 14 -10.370 -3.198 0.552 1.00 0.00 C ATOM 270 CD ARG A 14 -11.466 -4.139 1.027 1.00 0.00 C ATOM 271 NE ARG A 14 -12.607 -4.152 0.115 1.00 0.00 N ATOM 272 CZ ARG A 14 -13.601 -5.036 0.183 1.00 0.00 C ATOM 273 NH1 ARG A 14 -13.595 -5.979 1.116 1.00 0.00 N ATOM 274 NH2 ARG A 14 -14.600 -4.976 -0.685 1.00 0.00 N ATOM 0 H ARG A 14 -6.761 -3.465 0.063 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.847 -5.208 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.866 -3.161 -0.969 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.956 -4.530 -1.070 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.833 -2.799 1.412 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.816 -2.350 0.033 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.063 -5.148 1.119 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -11.799 -3.837 2.020 1.00 0.00 H new ATOM 0 HE ARG A 14 -12.645 -3.442 -0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.827 -6.029 1.785 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.358 -6.654 1.164 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -14.608 -4.253 -1.405 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -15.362 -5.653 -0.634 1.00 0.00 H new ATOM 288 N ARG A 15 -7.714 -5.602 -1.830 1.00 0.00 N ATOM 289 CA ARG A 15 -7.260 -6.576 -2.836 1.00 0.00 C ATOM 290 C ARG A 15 -7.592 -8.021 -2.444 1.00 0.00 C ATOM 291 O ARG A 15 -8.626 -8.557 -2.840 1.00 0.00 O ATOM 292 CB ARG A 15 -5.754 -6.425 -3.104 1.00 0.00 C ATOM 293 CG ARG A 15 -5.053 -5.432 -2.184 1.00 0.00 C ATOM 294 CD ARG A 15 -3.706 -4.986 -2.741 1.00 0.00 C ATOM 295 NE ARG A 15 -3.701 -4.911 -4.203 1.00 0.00 N ATOM 296 CZ ARG A 15 -4.430 -4.047 -4.908 1.00 0.00 C ATOM 297 NH1 ARG A 15 -5.217 -3.173 -4.293 1.00 0.00 N ATOM 298 NH2 ARG A 15 -4.368 -4.055 -6.231 1.00 0.00 N ATOM 0 H ARG A 15 -7.873 -4.668 -2.207 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.806 -6.357 -3.754 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.278 -7.400 -2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.610 -6.110 -4.138 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.691 -4.560 -2.039 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.907 -5.887 -1.204 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.452 -4.009 -2.329 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.933 -5.681 -2.413 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.102 -5.560 -4.713 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.266 -3.160 -3.274 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.772 -2.514 -4.839 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.763 -4.722 -6.709 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.926 -3.394 -6.772 1.00 0.00 H new ATOM 312 N TYR A 16 -6.710 -8.647 -1.665 1.00 0.00 N ATOM 313 CA TYR A 16 -6.919 -10.023 -1.227 1.00 0.00 C ATOM 314 C TYR A 16 -7.076 -10.959 -2.423 1.00 0.00 C ATOM 315 O TYR A 16 -7.260 -10.511 -3.553 1.00 0.00 O ATOM 316 CB TYR A 16 -8.154 -10.110 -0.327 1.00 0.00 C ATOM 317 CG TYR A 16 -7.830 -10.431 1.116 1.00 0.00 C ATOM 318 CD1 TYR A 16 -7.581 -9.419 2.032 1.00 0.00 C ATOM 319 CD2 TYR A 16 -7.774 -11.747 1.559 1.00 0.00 C ATOM 320 CE1 TYR A 16 -7.285 -9.707 3.352 1.00 0.00 C ATOM 321 CE2 TYR A 16 -7.479 -12.043 2.876 1.00 0.00 C ATOM 322 CZ TYR A 16 -7.235 -11.021 3.767 1.00 0.00 C ATOM 323 OH TYR A 16 -6.941 -11.312 5.080 1.00 0.00 O ATOM 0 H TYR A 16 -5.847 -8.223 -1.326 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.042 -10.336 -0.660 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.691 -9.162 -0.368 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.826 -10.874 -0.719 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.619 -8.389 1.709 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.964 -12.551 0.863 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -7.094 -8.908 4.053 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.440 -13.071 3.205 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.946 -12.283 5.209 1.00 0.00 H new