USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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 8 LYS NZ :NH3+ 153:sc= -0.372 (180deg=-1.09) USER MOD Single : A 9 SER OG : rot 163:sc= 1.45 USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00595) USER MOD Single : A 12 LYS NZ :NH3+ 142:sc= -2.99! (180deg=-5.59!) USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.173) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 -14.661 -0.219 3.903 1.00 0.00 N ATOM 23 CA LEU A 2 -13.270 -0.454 4.276 1.00 0.00 C ATOM 24 C LEU A 2 -12.372 -0.438 3.051 1.00 0.00 C ATOM 25 O LEU A 2 -11.409 0.317 2.974 1.00 0.00 O ATOM 26 CB LEU A 2 -13.130 -1.811 4.954 1.00 0.00 C ATOM 27 CG LEU A 2 -11.651 -2.045 5.274 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.488 -2.512 6.722 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.073 -3.098 4.331 1.00 0.00 C ATOM 0 HA LEU A 2 -12.971 0.342 4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.724 -1.841 5.867 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.506 -2.600 4.303 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.114 -1.106 5.140 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.431 -2.674 6.935 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.881 -1.751 7.396 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.035 -3.444 6.868 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.021 -3.258 4.566 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.618 -4.034 4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.167 -2.755 3.301 1.00 0.00 H new ATOM 41 N GLY A 3 -12.694 -1.297 2.109 1.00 0.00 N ATOM 42 CA GLY A 3 -11.912 -1.405 0.880 1.00 0.00 C ATOM 43 C GLY A 3 -11.394 -0.034 0.456 1.00 0.00 C ATOM 44 O GLY A 3 -10.280 0.087 -0.053 1.00 0.00 O ATOM 0 H GLY A 3 -13.489 -1.933 2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.075 -2.086 1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.527 -1.830 0.086 1.00 0.00 H new ATOM 48 N ASP A 4 -12.196 1.000 0.695 1.00 0.00 N ATOM 49 CA ASP A 4 -11.784 2.357 0.359 1.00 0.00 C ATOM 50 C ASP A 4 -10.564 2.729 1.197 1.00 0.00 C ATOM 51 O ASP A 4 -9.618 3.344 0.705 1.00 0.00 O ATOM 52 CB ASP A 4 -12.922 3.340 0.635 1.00 0.00 C ATOM 53 CG ASP A 4 -12.603 4.695 0.012 1.00 0.00 C ATOM 54 OD1 ASP A 4 -11.700 5.353 0.503 1.00 0.00 O ATOM 55 OD2 ASP A 4 -13.265 5.055 -0.948 1.00 0.00 O ATOM 0 H ASP A 4 -13.123 0.925 1.115 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.533 2.406 -0.701 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.855 2.953 0.226 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.066 3.450 1.710 1.00 0.00 H new ATOM 60 N PHE A 5 -10.592 2.324 2.464 1.00 0.00 N ATOM 61 CA PHE A 5 -9.483 2.586 3.372 1.00 0.00 C ATOM 62 C PHE A 5 -8.206 2.018 2.778 1.00 0.00 C ATOM 63 O PHE A 5 -7.183 2.697 2.695 1.00 0.00 O ATOM 64 CB PHE A 5 -9.766 1.938 4.742 1.00 0.00 C ATOM 65 CG PHE A 5 -8.603 1.078 5.191 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.486 -0.246 4.747 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.646 1.608 6.063 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.410 -1.033 5.175 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.572 0.820 6.491 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.454 -0.501 6.048 1.00 0.00 C ATOM 0 H PHE A 5 -11.370 1.814 2.883 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.368 3.661 3.511 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.955 2.715 5.483 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.669 1.330 4.680 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.225 -0.659 4.076 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.736 2.628 6.407 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.317 -2.053 4.831 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.834 1.232 7.163 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.626 -1.110 6.379 1.00 0.00 H new ATOM 80 N PHE A 6 -8.283 0.760 2.371 1.00 0.00 N ATOM 81 CA PHE A 6 -7.133 0.088 1.786 1.00 0.00 C ATOM 82 C PHE A 6 -6.555 0.914 0.641 1.00 0.00 C ATOM 83 O PHE A 6 -5.347 1.140 0.579 1.00 0.00 O ATOM 84 CB PHE A 6 -7.545 -1.296 1.267 1.00 0.00 C ATOM 85 CG PHE A 6 -7.163 -2.370 2.263 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.843 -2.470 2.727 1.00 0.00 C ATOM 87 CD2 PHE A 6 -8.130 -3.277 2.710 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.493 -3.476 3.635 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.781 -4.282 3.621 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.463 -4.382 4.081 1.00 0.00 C ATOM 0 H PHE A 6 -9.124 0.187 2.434 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.370 -0.026 2.556 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.621 -1.320 1.092 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.062 -1.491 0.310 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.096 -1.770 2.383 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.146 -3.202 2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.476 -3.553 3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.529 -4.980 3.968 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.194 -5.159 4.781 1.00 0.00 H new ATOM 100 N ARG A 7 -7.419 1.361 -0.263 1.00 0.00 N ATOM 101 CA ARG A 7 -6.968 2.156 -1.398 1.00 0.00 C ATOM 102 C ARG A 7 -6.098 3.309 -0.913 1.00 0.00 C ATOM 103 O ARG A 7 -5.075 3.626 -1.520 1.00 0.00 O ATOM 104 CB ARG A 7 -8.173 2.700 -2.175 1.00 0.00 C ATOM 105 CG ARG A 7 -8.602 1.687 -3.243 1.00 0.00 C ATOM 106 CD ARG A 7 -9.818 2.223 -4.009 1.00 0.00 C ATOM 107 NE ARG A 7 -10.780 1.150 -4.271 1.00 0.00 N ATOM 108 CZ ARG A 7 -10.397 -0.061 -4.669 1.00 0.00 C ATOM 109 NH1 ARG A 7 -9.140 -0.308 -4.916 1.00 0.00 N ATOM 110 NH2 ARG A 7 -11.286 -1.000 -4.836 1.00 0.00 N ATOM 0 H ARG A 7 -8.424 1.189 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.380 1.521 -2.061 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.000 2.895 -1.492 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.916 3.650 -2.644 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -7.779 1.502 -3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -8.847 0.733 -2.775 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.297 3.015 -3.433 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.494 2.666 -4.951 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.775 1.337 -4.144 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.444 0.429 -4.804 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.853 -1.238 -5.221 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.272 -0.806 -4.662 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.995 -1.929 -5.141 1.00 0.00 H new ATOM 124 N LYS A 8 -6.504 3.927 0.190 1.00 0.00 N ATOM 125 CA LYS A 8 -5.743 5.036 0.748 1.00 0.00 C ATOM 126 C LYS A 8 -4.457 4.520 1.385 1.00 0.00 C ATOM 127 O LYS A 8 -3.404 5.151 1.283 1.00 0.00 O ATOM 128 CB LYS A 8 -6.578 5.775 1.796 1.00 0.00 C ATOM 129 CG LYS A 8 -7.714 6.533 1.104 1.00 0.00 C ATOM 130 CD LYS A 8 -8.773 6.926 2.138 1.00 0.00 C ATOM 131 CE LYS A 8 -8.141 7.812 3.214 1.00 0.00 C ATOM 132 NZ LYS A 8 -7.282 8.845 2.567 1.00 0.00 N ATOM 0 H LYS A 8 -7.346 3.682 0.710 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.491 5.726 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.986 5.066 2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.949 6.470 2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.324 7.424 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.161 5.910 0.329 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.591 7.457 1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.199 6.032 2.594 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.919 8.291 3.809 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.546 7.205 3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.226 9.683 3.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.327 8.460 2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.693 9.113 1.650 1.00 0.00 H new ATOM 146 N SER A 9 -4.548 3.365 2.039 1.00 0.00 N ATOM 147 CA SER A 9 -3.383 2.771 2.684 1.00 0.00 C ATOM 148 C SER A 9 -2.433 2.188 1.640 1.00 0.00 C ATOM 149 O SER A 9 -1.237 2.475 1.646 1.00 0.00 O ATOM 150 CB SER A 9 -3.823 1.671 3.651 1.00 0.00 C ATOM 151 OG SER A 9 -4.985 2.099 4.349 1.00 0.00 O ATOM 0 H SER A 9 -5.409 2.826 2.135 1.00 0.00 H new ATOM 0 HA SER A 9 -2.861 3.551 3.239 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.031 0.751 3.104 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.022 1.448 4.356 1.00 0.00 H new ATOM 0 HG SER A 9 -5.423 1.325 4.760 1.00 0.00 H new ATOM 157 N LYS A 10 -2.975 1.372 0.742 1.00 0.00 N ATOM 158 CA LYS A 10 -2.161 0.758 -0.300 1.00 0.00 C ATOM 159 C LYS A 10 -1.329 1.827 -1.002 1.00 0.00 C ATOM 160 O LYS A 10 -0.150 1.621 -1.285 1.00 0.00 O ATOM 161 CB LYS A 10 -3.060 0.043 -1.323 1.00 0.00 C ATOM 162 CG LYS A 10 -3.011 -1.475 -1.102 1.00 0.00 C ATOM 163 CD LYS A 10 -3.708 -1.821 0.213 1.00 0.00 C ATOM 164 CE LYS A 10 -3.600 -3.327 0.468 1.00 0.00 C ATOM 165 NZ LYS A 10 -4.599 -4.046 -0.372 1.00 0.00 N ATOM 0 H LYS A 10 -3.964 1.123 0.714 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.495 0.026 0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.086 0.399 -1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.733 0.281 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.498 -1.990 -1.930 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.976 -1.817 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.252 -1.269 1.035 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.756 -1.523 0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.594 -3.675 0.234 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.774 -3.542 1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.561 -5.064 -0.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.552 -3.685 -0.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.382 -3.892 -1.377 1.00 0.00 H new ATOM 179 N GLU A 11 -1.947 2.975 -1.268 1.00 0.00 N ATOM 180 CA GLU A 11 -1.242 4.070 -1.923 1.00 0.00 C ATOM 181 C GLU A 11 -0.235 4.686 -0.957 1.00 0.00 C ATOM 182 O GLU A 11 0.876 5.048 -1.347 1.00 0.00 O ATOM 183 CB GLU A 11 -2.237 5.134 -2.392 1.00 0.00 C ATOM 184 CG GLU A 11 -2.706 4.808 -3.814 1.00 0.00 C ATOM 185 CD GLU A 11 -3.786 3.731 -3.779 1.00 0.00 C ATOM 186 OE1 GLU A 11 -3.532 2.685 -3.207 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.851 3.970 -4.325 1.00 0.00 O ATOM 0 H GLU A 11 -2.923 3.169 -1.043 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.712 3.680 -2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.091 5.171 -1.716 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.770 6.119 -2.369 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.095 5.707 -4.292 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.862 4.468 -4.414 1.00 0.00 H new ATOM 194 N LYS A 12 -0.630 4.788 0.309 1.00 0.00 N ATOM 195 CA LYS A 12 0.246 5.348 1.329 1.00 0.00 C ATOM 196 C LYS A 12 1.442 4.427 1.548 1.00 0.00 C ATOM 197 O LYS A 12 2.588 4.878 1.561 1.00 0.00 O ATOM 198 CB LYS A 12 -0.531 5.526 2.639 1.00 0.00 C ATOM 199 CG LYS A 12 0.314 6.311 3.659 1.00 0.00 C ATOM 200 CD LYS A 12 1.161 5.348 4.502 1.00 0.00 C ATOM 201 CE LYS A 12 1.642 6.066 5.765 1.00 0.00 C ATOM 202 NZ LYS A 12 2.544 5.163 6.536 1.00 0.00 N ATOM 0 H LYS A 12 -1.545 4.492 0.650 1.00 0.00 H new ATOM 0 HA LYS A 12 0.608 6.321 0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.465 6.054 2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.795 4.551 3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.962 7.016 3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.338 6.896 4.308 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.574 4.470 4.771 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.015 4.995 3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.169 6.982 5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.789 6.356 6.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.322 5.718 6.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.006 4.703 7.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.934 4.437 5.901 1.00 0.00 H new ATOM 216 N ILE A 13 1.170 3.134 1.707 1.00 0.00 N ATOM 217 CA ILE A 13 2.220 2.161 1.908 1.00 0.00 C ATOM 218 C ILE A 13 3.067 2.053 0.645 1.00 0.00 C ATOM 219 O ILE A 13 4.285 1.937 0.713 1.00 0.00 O ATOM 220 CB ILE A 13 1.585 0.803 2.224 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.177 0.730 3.703 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.581 -0.314 1.929 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.122 1.501 3.933 1.00 0.00 C ATOM 0 H ILE A 13 0.228 2.744 1.699 1.00 0.00 H new ATOM 0 HA ILE A 13 2.857 2.470 2.737 1.00 0.00 H new ATOM 0 HB ILE A 13 0.698 0.685 1.601 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.048 -0.311 4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.969 1.144 4.327 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.125 -1.278 2.155 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.861 -0.283 0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.471 -0.180 2.545 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.399 1.441 4.985 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.020 2.545 3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.915 1.068 3.323 1.00 0.00 H new ATOM 235 N GLY A 14 2.407 2.085 -0.508 1.00 0.00 N ATOM 236 CA GLY A 14 3.111 1.977 -1.779 1.00 0.00 C ATOM 237 C GLY A 14 4.278 2.949 -1.832 1.00 0.00 C ATOM 238 O GLY A 14 5.397 2.568 -2.170 1.00 0.00 O ATOM 0 H GLY A 14 1.395 2.184 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.474 0.958 -1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.423 2.182 -2.600 1.00 0.00 H new ATOM 242 N LYS A 15 4.016 4.202 -1.489 1.00 0.00 N ATOM 243 CA LYS A 15 5.066 5.210 -1.497 1.00 0.00 C ATOM 244 C LYS A 15 6.093 4.893 -0.417 1.00 0.00 C ATOM 245 O LYS A 15 7.277 4.724 -0.709 1.00 0.00 O ATOM 246 CB LYS A 15 4.461 6.601 -1.262 1.00 0.00 C ATOM 247 CG LYS A 15 4.133 7.263 -2.604 1.00 0.00 C ATOM 248 CD LYS A 15 3.060 6.450 -3.331 1.00 0.00 C ATOM 249 CE LYS A 15 2.794 7.068 -4.705 1.00 0.00 C ATOM 250 NZ LYS A 15 2.109 8.380 -4.536 1.00 0.00 N ATOM 0 H LYS A 15 3.097 4.542 -1.205 1.00 0.00 H new ATOM 0 HA LYS A 15 5.560 5.204 -2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.557 6.516 -0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.161 7.221 -0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.783 8.282 -2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.032 7.328 -3.218 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.386 5.416 -3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.142 6.433 -2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.732 7.202 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.177 6.398 -5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.718 8.688 -5.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.338 8.283 -3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.792 9.087 -4.196 1.00 0.00 H new ATOM 264 N GLU A 16 5.633 4.793 0.825 1.00 0.00 N ATOM 265 CA GLU A 16 6.532 4.473 1.923 1.00 0.00 C ATOM 266 C GLU A 16 7.248 3.165 1.619 1.00 0.00 C ATOM 267 O GLU A 16 8.465 3.058 1.774 1.00 0.00 O ATOM 268 CB GLU A 16 5.747 4.340 3.231 1.00 0.00 C ATOM 269 CG GLU A 16 5.201 5.709 3.648 1.00 0.00 C ATOM 270 CD GLU A 16 4.781 5.677 5.113 1.00 0.00 C ATOM 271 OE1 GLU A 16 4.741 4.595 5.673 1.00 0.00 O ATOM 272 OE2 GLU A 16 4.508 6.737 5.654 1.00 0.00 O ATOM 0 H GLU A 16 4.658 4.927 1.093 1.00 0.00 H new ATOM 0 HA GLU A 16 7.261 5.275 2.034 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.926 3.634 3.103 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.392 3.941 4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.961 6.475 3.496 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.349 5.976 3.022 1.00 0.00 H new ATOM 279 N PHE A 17 6.480 2.175 1.172 1.00 0.00 N ATOM 280 CA PHE A 17 7.042 0.876 0.832 1.00 0.00 C ATOM 281 C PHE A 17 8.198 1.035 -0.145 1.00 0.00 C ATOM 282 O PHE A 17 9.299 0.544 0.098 1.00 0.00 O ATOM 283 CB PHE A 17 5.959 0.001 0.199 1.00 0.00 C ATOM 284 CG PHE A 17 6.492 -1.382 -0.061 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.829 -2.206 1.015 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.631 -1.846 -1.374 1.00 0.00 C ATOM 287 CE1 PHE A 17 7.306 -3.499 0.783 1.00 0.00 C ATOM 288 CE2 PHE A 17 7.111 -3.140 -1.608 1.00 0.00 C ATOM 289 CZ PHE A 17 7.448 -3.967 -0.529 1.00 0.00 C ATOM 0 H PHE A 17 5.472 2.249 1.038 1.00 0.00 H new ATOM 0 HA PHE A 17 7.413 0.406 1.743 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.094 -0.053 0.859 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.620 0.449 -0.735 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.721 -1.844 2.027 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.369 -1.207 -2.205 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.565 -4.137 1.615 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.221 -3.500 -2.620 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.817 -4.966 -0.709 1.00 0.00 H new ATOM 299 N LYS A 18 7.940 1.722 -1.254 1.00 0.00 N ATOM 300 CA LYS A 18 8.974 1.928 -2.260 1.00 0.00 C ATOM 301 C LYS A 18 10.229 2.518 -1.622 1.00 0.00 C ATOM 302 O LYS A 18 11.344 2.271 -2.082 1.00 0.00 O ATOM 303 CB LYS A 18 8.452 2.861 -3.361 1.00 0.00 C ATOM 304 CG LYS A 18 8.948 2.383 -4.731 1.00 0.00 C ATOM 305 CD LYS A 18 8.005 1.307 -5.277 1.00 0.00 C ATOM 306 CE LYS A 18 8.519 0.815 -6.632 1.00 0.00 C ATOM 307 NZ LYS A 18 7.523 -0.114 -7.234 1.00 0.00 N ATOM 0 H LYS A 18 7.036 2.140 -1.476 1.00 0.00 H new ATOM 0 HA LYS A 18 9.231 0.965 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.362 2.881 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.792 3.880 -3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.996 3.223 -5.424 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.958 1.984 -4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.942 0.474 -4.576 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.998 1.711 -5.383 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.691 1.662 -7.297 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.476 0.308 -6.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.872 -0.448 -8.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.380 -0.927 -6.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.620 0.384 -7.367 1.00 0.00 H new ATOM 321 N ARG A 19 10.039 3.294 -0.560 1.00 0.00 N ATOM 322 CA ARG A 19 11.163 3.909 0.138 1.00 0.00 C ATOM 323 C ARG A 19 11.672 2.986 1.241 1.00 0.00 C ATOM 324 O ARG A 19 12.847 3.027 1.605 1.00 0.00 O ATOM 325 CB ARG A 19 10.732 5.247 0.745 1.00 0.00 C ATOM 326 CG ARG A 19 10.347 6.217 -0.375 1.00 0.00 C ATOM 327 CD ARG A 19 10.279 7.648 0.176 1.00 0.00 C ATOM 328 NE ARG A 19 9.126 8.361 -0.375 1.00 0.00 N ATOM 329 CZ ARG A 19 8.787 8.271 -1.661 1.00 0.00 C ATOM 330 NH1 ARG A 19 9.528 7.595 -2.494 1.00 0.00 N ATOM 331 NH2 ARG A 19 7.718 8.882 -2.093 1.00 0.00 N ATOM 0 H ARG A 19 9.124 3.511 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 19 11.966 4.080 -0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.887 5.098 1.417 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.543 5.666 1.340 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.077 6.163 -1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.383 5.934 -0.798 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.210 7.621 1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.196 8.182 -0.072 1.00 0.00 H new ATOM 0 HE ARG A 19 8.564 8.945 0.244 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.374 7.130 -2.163 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.262 7.531 -3.477 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.145 9.426 -1.447 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.455 8.816 -3.076 1.00 0.00 H new ATOM 345 N ILE A 20 10.778 2.157 1.770 1.00 0.00 N ATOM 346 CA ILE A 20 11.143 1.228 2.831 1.00 0.00 C ATOM 347 C ILE A 20 11.888 0.025 2.257 1.00 0.00 C ATOM 348 O ILE A 20 12.797 -0.514 2.888 1.00 0.00 O ATOM 349 CB ILE A 20 9.870 0.778 3.574 1.00 0.00 C ATOM 350 CG1 ILE A 20 10.123 0.819 5.078 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.464 -0.643 3.166 1.00 0.00 C ATOM 352 CD1 ILE A 20 8.845 0.429 5.825 1.00 0.00 C ATOM 0 H ILE A 20 9.800 2.110 1.483 1.00 0.00 H new ATOM 0 HA ILE A 20 11.809 1.728 3.535 1.00 0.00 H new ATOM 0 HB ILE A 20 9.059 1.456 3.309 1.00 0.00 H new ATOM 0 HG12 ILE A 20 10.932 0.137 5.340 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.440 1.818 5.376 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.563 -0.933 3.706 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.270 -0.672 2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.271 -1.335 3.407 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.028 0.459 6.899 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.048 1.129 5.573 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.548 -0.579 5.536 1.00 0.00 H new ATOM 364 N VAL A 21 11.490 -0.391 1.060 1.00 0.00 N ATOM 365 CA VAL A 21 12.115 -1.536 0.402 1.00 0.00 C ATOM 366 C VAL A 21 12.835 -1.100 -0.874 1.00 0.00 C ATOM 367 O VAL A 21 12.398 -1.401 -1.984 1.00 0.00 O ATOM 368 CB VAL A 21 11.047 -2.588 0.072 1.00 0.00 C ATOM 369 CG1 VAL A 21 9.934 -1.961 -0.786 1.00 0.00 C ATOM 370 CG2 VAL A 21 11.690 -3.759 -0.686 1.00 0.00 C ATOM 0 H VAL A 21 10.739 0.045 0.525 1.00 0.00 H new ATOM 0 HA VAL A 21 12.852 -1.969 1.079 1.00 0.00 H new ATOM 0 HB VAL A 21 10.612 -2.955 1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.182 -2.716 -1.014 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.470 -1.141 -0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.361 -1.581 -1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.929 -4.504 -0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.134 -3.393 -1.612 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.464 -4.212 -0.067 1.00 0.00 H new