USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -70:sc= 1.26 USER MOD Single : A 26 GLN : amide:sc= 0.493 K(o=0.49,f=-0.67) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N ARG A 4 -5.052 7.264 -17.459 1.00 0.00 N ATOM 56 CA ARG A 4 -5.982 6.655 -16.511 1.00 0.00 C ATOM 57 C ARG A 4 -5.967 7.577 -15.317 1.00 0.00 C ATOM 58 O ARG A 4 -5.459 7.187 -14.280 1.00 0.00 O ATOM 59 CB ARG A 4 -5.497 5.215 -16.172 1.00 0.00 C ATOM 60 CG ARG A 4 -5.408 4.336 -17.453 1.00 0.00 C ATOM 61 CD ARG A 4 -4.756 2.954 -17.172 1.00 0.00 C ATOM 62 NE ARG A 4 -4.586 2.175 -18.402 1.00 0.00 N ATOM 63 CZ ARG A 4 -3.985 1.003 -18.445 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.503 0.411 -17.375 1.00 0.00 N ATOM 65 NH2 ARG A 4 -3.861 0.398 -19.604 1.00 0.00 N ATOM 0 HA ARG A 4 -6.997 6.546 -16.893 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.520 5.261 -15.691 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.182 4.756 -15.459 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.408 4.188 -17.860 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.829 4.861 -18.213 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.786 3.099 -16.696 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.375 2.395 -16.470 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.953 2.561 -19.272 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.587 0.859 -16.463 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.045 -0.497 -17.457 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.227 0.836 -20.450 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.399 -0.510 -19.659 1.00 0.00 H new ATOM 79 N GLY A 5 -6.478 8.822 -15.447 1.00 0.00 N ATOM 80 CA GLY A 5 -6.219 9.816 -14.409 1.00 0.00 C ATOM 81 C GLY A 5 -4.728 10.059 -14.336 1.00 0.00 C ATOM 82 O GLY A 5 -4.210 10.231 -13.244 1.00 0.00 O ATOM 0 H GLY A 5 -7.048 9.143 -16.230 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.743 10.745 -14.635 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.593 9.465 -13.447 1.00 0.00 H new ATOM 86 N ARG A 6 -4.028 10.058 -15.498 1.00 0.00 N ATOM 87 CA ARG A 6 -2.570 10.217 -15.514 1.00 0.00 C ATOM 88 C ARG A 6 -1.859 9.244 -14.588 1.00 0.00 C ATOM 89 O ARG A 6 -0.705 9.490 -14.280 1.00 0.00 O ATOM 90 CB ARG A 6 -2.242 11.699 -15.169 1.00 0.00 C ATOM 91 CG ARG A 6 -0.882 12.184 -15.754 1.00 0.00 C ATOM 92 CD ARG A 6 -0.410 13.522 -15.117 1.00 0.00 C ATOM 93 NE ARG A 6 -1.305 14.651 -15.382 1.00 0.00 N ATOM 94 CZ ARG A 6 -1.140 15.847 -14.854 1.00 0.00 C ATOM 95 NH1 ARG A 6 -0.137 16.145 -14.059 1.00 0.00 N ATOM 96 NH2 ARG A 6 -2.014 16.788 -15.135 1.00 0.00 N ATOM 0 H ARG A 6 -4.452 9.950 -16.420 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.197 9.976 -16.510 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.040 12.338 -15.547 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.226 11.817 -14.086 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.124 11.418 -15.589 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.977 12.311 -16.832 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.319 13.388 -14.039 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.584 13.762 -15.494 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.097 14.504 -16.008 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.557 15.435 -13.826 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.053 17.086 -13.675 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.801 16.585 -15.751 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.905 17.721 -14.737 1.00 0.00 H new ATOM 110 N PHE A 7 -2.513 8.147 -14.140 1.00 0.00 N ATOM 111 CA PHE A 7 -1.953 7.253 -13.120 1.00 0.00 C ATOM 112 C PHE A 7 -3.113 6.519 -12.477 1.00 0.00 C ATOM 113 O PHE A 7 -3.048 5.306 -12.351 1.00 0.00 O ATOM 114 CB PHE A 7 -1.105 7.861 -11.959 1.00 0.00 C ATOM 115 CG PHE A 7 -1.864 8.919 -11.136 1.00 0.00 C ATOM 116 CD1 PHE A 7 -2.697 8.529 -10.081 1.00 0.00 C ATOM 117 CD2 PHE A 7 -1.734 10.286 -11.415 1.00 0.00 C ATOM 118 CE1 PHE A 7 -3.469 9.467 -9.391 1.00 0.00 C ATOM 119 CE2 PHE A 7 -2.521 11.227 -10.746 1.00 0.00 C ATOM 120 CZ PHE A 7 -3.398 10.817 -9.738 1.00 0.00 C ATOM 0 H PHE A 7 -3.434 7.865 -14.476 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.240 6.646 -13.678 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.782 7.058 -11.296 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.204 8.312 -12.375 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.744 7.488 -9.796 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.019 10.615 -12.154 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.120 9.148 -8.590 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.452 12.272 -11.008 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.018 11.541 -9.230 1.00 0.00 H new ATOM 130 N GLY A 8 -4.184 7.244 -12.071 1.00 0.00 N ATOM 131 CA GLY A 8 -5.333 6.591 -11.450 1.00 0.00 C ATOM 132 C GLY A 8 -5.028 6.197 -10.025 1.00 0.00 C ATOM 133 O GLY A 8 -5.590 6.797 -9.121 1.00 0.00 O ATOM 0 H GLY A 8 -4.265 8.256 -12.165 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.191 7.262 -11.469 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.607 5.706 -12.025 1.00 0.00 H new ATOM 137 N ARG A 9 -4.142 5.193 -9.816 1.00 0.00 N ATOM 138 CA ARG A 9 -3.869 4.689 -8.472 1.00 0.00 C ATOM 139 C ARG A 9 -2.529 5.169 -7.930 1.00 0.00 C ATOM 140 O ARG A 9 -2.489 5.606 -6.790 1.00 0.00 O ATOM 141 CB ARG A 9 -3.915 3.138 -8.488 1.00 0.00 C ATOM 142 CG ARG A 9 -5.140 2.531 -9.242 1.00 0.00 C ATOM 143 CD ARG A 9 -4.753 1.854 -10.591 1.00 0.00 C ATOM 144 NE ARG A 9 -5.847 1.014 -11.093 1.00 0.00 N ATOM 145 CZ ARG A 9 -6.879 1.462 -11.781 1.00 0.00 C ATOM 146 NH1 ARG A 9 -7.062 2.732 -12.059 1.00 0.00 N ATOM 147 NH2 ARG A 9 -7.773 0.600 -12.210 1.00 0.00 N ATOM 0 H ARG A 9 -3.617 4.730 -10.558 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.638 5.082 -7.807 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.000 2.765 -8.949 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.923 2.777 -7.459 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.627 1.797 -8.600 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.868 3.319 -9.434 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.509 2.619 -11.329 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.858 1.247 -10.453 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.806 0.014 -10.896 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.387 3.427 -11.739 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.879 3.024 -12.595 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.661 -0.394 -12.009 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.579 0.925 -12.744 1.00 0.00 H new ATOM 161 N PHE A 10 -1.426 5.088 -8.715 1.00 0.00 N ATOM 162 CA PHE A 10 -0.106 5.566 -8.271 1.00 0.00 C ATOM 163 C PHE A 10 0.508 4.841 -7.088 1.00 0.00 C ATOM 164 O PHE A 10 1.509 5.342 -6.604 1.00 0.00 O ATOM 165 CB PHE A 10 -0.113 7.105 -8.042 1.00 0.00 C ATOM 166 CG PHE A 10 1.298 7.680 -7.836 1.00 0.00 C ATOM 167 CD1 PHE A 10 2.197 7.721 -8.907 1.00 0.00 C ATOM 168 CD2 PHE A 10 1.699 8.164 -6.585 1.00 0.00 C ATOM 169 CE1 PHE A 10 3.501 8.185 -8.717 1.00 0.00 C ATOM 170 CE2 PHE A 10 3.005 8.623 -6.391 1.00 0.00 C ATOM 171 CZ PHE A 10 3.910 8.628 -7.456 1.00 0.00 C ATOM 0 H PHE A 10 -1.431 4.696 -9.656 1.00 0.00 H new ATOM 0 HA PHE A 10 0.554 5.318 -9.102 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.579 7.594 -8.898 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.726 7.336 -7.171 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.881 7.392 -9.886 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.996 8.183 -5.766 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.194 8.201 -9.545 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.315 8.974 -5.418 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.922 8.973 -7.305 1.00 0.00 H new ATOM 181 N LEU A 11 -0.019 3.687 -6.615 1.00 0.00 N ATOM 182 CA LEU A 11 0.587 2.941 -5.500 1.00 0.00 C ATOM 183 C LEU A 11 -0.436 2.022 -4.873 1.00 0.00 C ATOM 184 O LEU A 11 -0.089 0.904 -4.526 1.00 0.00 O ATOM 185 CB LEU A 11 1.363 3.707 -4.382 1.00 0.00 C ATOM 186 CG LEU A 11 0.562 4.872 -3.717 1.00 0.00 C ATOM 187 CD1 LEU A 11 -0.194 4.397 -2.442 1.00 0.00 C ATOM 188 CD2 LEU A 11 1.508 6.044 -3.324 1.00 0.00 C ATOM 0 H LEU A 11 -0.863 3.257 -6.992 1.00 0.00 H new ATOM 0 HA LEU A 11 1.393 2.411 -6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.655 2.997 -3.609 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.282 4.111 -4.807 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.164 5.213 -4.456 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.739 5.236 -2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.896 3.607 -2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.523 4.015 -1.715 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.926 6.842 -2.863 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.257 5.686 -2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.005 6.426 -4.216 1.00 0.00 H new ATOM 200 N ARG A 12 -1.704 2.468 -4.730 1.00 0.00 N ATOM 201 CA ARG A 12 -2.726 1.580 -4.183 1.00 0.00 C ATOM 202 C ARG A 12 -2.771 0.301 -4.995 1.00 0.00 C ATOM 203 O ARG A 12 -2.976 -0.740 -4.390 1.00 0.00 O ATOM 204 CB ARG A 12 -4.119 2.269 -4.169 1.00 0.00 C ATOM 205 CG ARG A 12 -4.206 3.413 -3.114 1.00 0.00 C ATOM 206 CD ARG A 12 -5.272 4.478 -3.502 1.00 0.00 C ATOM 207 NE ARG A 12 -4.812 5.359 -4.583 1.00 0.00 N ATOM 208 CZ ARG A 12 -5.523 6.360 -5.060 1.00 0.00 C ATOM 209 NH1 ARG A 12 -6.737 6.635 -4.636 1.00 0.00 N ATOM 210 NH2 ARG A 12 -5.003 7.122 -5.996 1.00 0.00 N ATOM 0 H ARG A 12 -2.026 3.403 -4.978 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.467 1.342 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.331 2.674 -5.158 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.887 1.525 -3.958 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.452 2.991 -2.140 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.232 3.892 -3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.189 3.976 -3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.518 5.079 -2.626 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.891 5.186 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.165 6.062 -3.908 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.251 7.421 -5.035 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.062 6.934 -6.342 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.540 7.901 -6.376 1.00 0.00 H new ATOM 224 N LYS A 13 -2.583 0.344 -6.340 1.00 0.00 N ATOM 225 CA LYS A 13 -2.695 -0.869 -7.154 1.00 0.00 C ATOM 226 C LYS A 13 -1.750 -0.873 -8.345 1.00 0.00 C ATOM 227 O LYS A 13 -2.115 -1.459 -9.352 1.00 0.00 O ATOM 228 CB LYS A 13 -4.159 -1.044 -7.663 1.00 0.00 C ATOM 229 CG LYS A 13 -5.247 -0.696 -6.611 1.00 0.00 C ATOM 230 CD LYS A 13 -6.675 -0.941 -7.174 1.00 0.00 C ATOM 231 CE LYS A 13 -7.799 -0.497 -6.194 1.00 0.00 C ATOM 232 NZ LYS A 13 -7.886 0.973 -6.014 1.00 0.00 N ATOM 0 H LYS A 13 -2.359 1.191 -6.863 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.414 -1.701 -6.508 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.304 -0.414 -8.541 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.298 -2.076 -7.985 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.098 -1.301 -5.716 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.146 0.347 -6.311 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.786 -0.401 -8.114 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.794 -2.001 -7.399 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.756 -0.867 -6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.628 -0.964 -5.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.654 1.197 -5.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.986 1.330 -5.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.079 1.424 -6.931 1.00 0.00 H new ATOM 246 N ILE A 14 -0.541 -0.258 -8.283 1.00 0.00 N ATOM 247 CA ILE A 14 0.367 -0.300 -9.438 1.00 0.00 C ATOM 248 C ILE A 14 1.792 0.032 -9.034 1.00 0.00 C ATOM 249 O ILE A 14 2.652 -0.805 -9.256 1.00 0.00 O ATOM 250 CB ILE A 14 -0.126 0.534 -10.669 1.00 0.00 C ATOM 251 CG1 ILE A 14 0.834 0.356 -11.884 1.00 0.00 C ATOM 252 CG2 ILE A 14 -0.342 2.038 -10.344 1.00 0.00 C ATOM 253 CD1 ILE A 14 0.334 1.066 -13.170 1.00 0.00 C ATOM 0 H ILE A 14 -0.189 0.253 -7.473 1.00 0.00 H new ATOM 0 HA ILE A 14 0.359 -1.332 -9.790 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.105 0.136 -10.936 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.818 0.745 -11.621 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.957 -0.708 -12.089 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.683 2.558 -11.239 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.092 2.137 -9.559 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.597 2.476 -10.006 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.048 0.902 -13.977 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.636 0.660 -13.456 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.238 2.135 -12.981 1.00 0.00 H new ATOM 265 N ARG A 15 2.074 1.219 -8.445 1.00 0.00 N ATOM 266 CA ARG A 15 3.431 1.559 -8.008 1.00 0.00 C ATOM 267 C ARG A 15 4.401 1.541 -9.174 1.00 0.00 C ATOM 268 O ARG A 15 4.699 2.611 -9.683 1.00 0.00 O ATOM 269 CB ARG A 15 3.858 0.681 -6.796 1.00 0.00 C ATOM 270 CG ARG A 15 5.333 0.858 -6.334 1.00 0.00 C ATOM 271 CD ARG A 15 5.710 2.290 -5.859 1.00 0.00 C ATOM 272 NE ARG A 15 5.021 2.714 -4.638 1.00 0.00 N ATOM 273 CZ ARG A 15 5.262 3.860 -4.033 1.00 0.00 C ATOM 274 NH1 ARG A 15 6.122 4.743 -4.489 1.00 0.00 N ATOM 275 NH2 ARG A 15 4.619 4.134 -2.920 1.00 0.00 N ATOM 0 H ARG A 15 1.380 1.945 -8.267 1.00 0.00 H new ATOM 0 HA ARG A 15 3.446 2.586 -7.642 1.00 0.00 H new ATOM 0 HB2 ARG A 15 3.202 0.907 -5.956 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.698 -0.366 -7.053 1.00 0.00 H new ATOM 0 HG2 ARG A 15 5.529 0.159 -5.521 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.991 0.581 -7.158 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.786 2.334 -5.691 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.483 2.998 -6.656 1.00 0.00 H new ATOM 0 HE ARG A 15 4.320 2.092 -4.236 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.638 4.555 -5.348 1.00 0.00 H new ATOM 0 HH12 ARG A 15 6.273 5.616 -3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.949 3.465 -2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.790 5.015 -2.436 1.00 0.00 H new ATOM 289 N ARG A 16 4.913 0.366 -9.616 1.00 0.00 N ATOM 290 CA ARG A 16 5.881 0.326 -10.711 1.00 0.00 C ATOM 291 C ARG A 16 6.985 1.309 -10.397 1.00 0.00 C ATOM 292 O ARG A 16 7.120 2.315 -11.077 1.00 0.00 O ATOM 293 CB ARG A 16 5.159 0.562 -12.065 1.00 0.00 C ATOM 294 CG ARG A 16 6.091 0.274 -13.276 1.00 0.00 C ATOM 295 CD ARG A 16 5.369 0.532 -14.627 1.00 0.00 C ATOM 296 NE ARG A 16 6.237 0.236 -15.771 1.00 0.00 N ATOM 297 CZ ARG A 16 5.864 0.388 -17.025 1.00 0.00 C ATOM 298 NH1 ARG A 16 4.671 0.821 -17.366 1.00 0.00 N ATOM 299 NH2 ARG A 16 6.719 0.096 -17.979 1.00 0.00 N ATOM 0 H ARG A 16 4.669 -0.546 -9.231 1.00 0.00 H new ATOM 0 HA ARG A 16 6.349 -0.653 -10.811 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.279 -0.078 -12.124 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.807 1.593 -12.114 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.978 0.904 -13.211 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.431 -0.761 -13.236 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.471 -0.083 -14.683 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.046 1.572 -14.674 1.00 0.00 H new ATOM 0 HE ARG A 16 7.180 -0.106 -15.586 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.988 1.056 -16.645 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.428 0.923 -18.351 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.652 -0.241 -17.742 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.450 0.207 -18.957 1.00 0.00 H new ATOM 313 N PHE A 17 7.773 1.023 -9.334 1.00 0.00 N ATOM 314 CA PHE A 17 8.807 1.966 -8.897 1.00 0.00 C ATOM 315 C PHE A 17 9.967 1.834 -9.861 1.00 0.00 C ATOM 316 O PHE A 17 9.843 1.074 -10.810 1.00 0.00 O ATOM 317 CB PHE A 17 9.244 1.671 -7.425 1.00 0.00 C ATOM 318 CG PHE A 17 9.487 2.852 -6.460 1.00 0.00 C ATOM 319 CD1 PHE A 17 9.560 4.203 -6.830 1.00 0.00 C ATOM 320 CD2 PHE A 17 9.630 2.531 -5.103 1.00 0.00 C ATOM 321 CE1 PHE A 17 9.678 5.204 -5.861 1.00 0.00 C ATOM 322 CE2 PHE A 17 9.749 3.526 -4.129 1.00 0.00 C ATOM 323 CZ PHE A 17 9.759 4.870 -4.507 1.00 0.00 C ATOM 0 H PHE A 17 7.710 0.168 -8.781 1.00 0.00 H new ATOM 0 HA PHE A 17 8.428 2.988 -8.904 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.481 1.034 -6.978 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.163 1.087 -7.467 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.525 4.473 -7.875 1.00 0.00 H new ATOM 0 HD2 PHE A 17 9.649 1.493 -4.804 1.00 0.00 H new ATOM 0 HE1 PHE A 17 9.707 6.241 -6.161 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.833 3.256 -3.087 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.829 5.645 -3.758 1.00 0.00 H new ATOM 333 N ARG A 18 11.110 2.530 -9.652 1.00 0.00 N ATOM 334 CA ARG A 18 12.246 2.346 -10.555 1.00 0.00 C ATOM 335 C ARG A 18 12.613 0.874 -10.647 1.00 0.00 C ATOM 336 O ARG A 18 12.497 0.353 -11.747 1.00 0.00 O ATOM 337 CB ARG A 18 13.454 3.273 -10.224 1.00 0.00 C ATOM 338 CG ARG A 18 14.753 2.895 -10.993 1.00 0.00 C ATOM 339 CD ARG A 18 14.614 3.023 -12.534 1.00 0.00 C ATOM 340 NE ARG A 18 15.888 2.694 -13.181 1.00 0.00 N ATOM 341 CZ ARG A 18 16.312 1.466 -13.406 1.00 0.00 C ATOM 342 NH1 ARG A 18 15.643 0.388 -13.059 1.00 0.00 N ATOM 343 NH2 ARG A 18 17.468 1.305 -14.011 1.00 0.00 N ATOM 0 H ARG A 18 11.258 3.196 -8.894 1.00 0.00 H new ATOM 0 HA ARG A 18 11.936 2.666 -11.550 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.187 4.303 -10.461 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.650 3.233 -9.153 1.00 0.00 H new ATOM 0 HG2 ARG A 18 15.567 3.536 -10.654 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.029 1.870 -10.744 1.00 0.00 H new ATOM 0 HD2 ARG A 18 13.831 2.355 -12.894 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.314 4.037 -12.797 1.00 0.00 H new ATOM 0 HE ARG A 18 16.486 3.466 -13.476 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.743 0.476 -12.588 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.025 -0.536 -13.261 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.013 2.119 -14.294 1.00 0.00 H new ATOM 0 HH22 ARG A 18 17.820 0.366 -14.197 1.00 0.00 H new ATOM 357 N PRO A 19 13.040 0.131 -9.594 1.00 0.00 N ATOM 358 CA PRO A 19 13.313 -1.290 -9.777 1.00 0.00 C ATOM 359 C PRO A 19 12.066 -2.102 -10.049 1.00 0.00 C ATOM 360 O PRO A 19 12.242 -3.226 -10.490 1.00 0.00 O ATOM 361 CB PRO A 19 13.903 -1.649 -8.389 1.00 0.00 C ATOM 362 CG PRO A 19 13.227 -0.636 -7.438 1.00 0.00 C ATOM 363 CD PRO A 19 13.252 0.674 -8.259 1.00 0.00 C ATOM 0 HA PRO A 19 13.955 -1.500 -10.633 1.00 0.00 H new ATOM 0 HB2 PRO A 19 13.674 -2.677 -8.109 1.00 0.00 H new ATOM 0 HB3 PRO A 19 14.988 -1.549 -8.376 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.210 -0.935 -7.185 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.773 -0.536 -6.500 1.00 0.00 H new ATOM 0 HD2 PRO A 19 12.467 1.369 -7.961 1.00 0.00 H new ATOM 0 HD3 PRO A 19 14.199 1.205 -8.169 1.00 0.00 H new ATOM 371 N LYS A 20 10.839 -1.582 -9.796 1.00 0.00 N ATOM 372 CA LYS A 20 9.607 -2.347 -10.018 1.00 0.00 C ATOM 373 C LYS A 20 9.479 -3.340 -8.885 1.00 0.00 C ATOM 374 O LYS A 20 10.331 -4.210 -8.802 1.00 0.00 O ATOM 375 CB LYS A 20 9.473 -3.003 -11.421 1.00 0.00 C ATOM 376 CG LYS A 20 9.614 -1.929 -12.536 1.00 0.00 C ATOM 377 CD LYS A 20 9.293 -2.466 -13.960 1.00 0.00 C ATOM 378 CE LYS A 20 10.284 -3.561 -14.443 1.00 0.00 C ATOM 379 NZ LYS A 20 10.047 -3.914 -15.862 1.00 0.00 N ATOM 0 H LYS A 20 10.687 -0.639 -9.440 1.00 0.00 H new ATOM 0 HA LYS A 20 8.770 -1.649 -10.016 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.238 -3.769 -11.546 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.507 -3.501 -11.506 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.948 -1.095 -12.312 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.631 -1.537 -12.525 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.282 -2.872 -13.968 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.308 -1.635 -14.666 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.308 -3.208 -14.320 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.177 -4.450 -13.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.724 -4.647 -16.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.077 -4.274 -15.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.173 -3.069 -16.456 1.00 0.00 H new ATOM 393 N VAL A 21 8.456 -3.221 -8.000 1.00 0.00 N ATOM 394 CA VAL A 21 8.414 -4.041 -6.791 1.00 0.00 C ATOM 395 C VAL A 21 6.987 -4.463 -6.485 1.00 0.00 C ATOM 396 O VAL A 21 6.676 -5.626 -6.686 1.00 0.00 O ATOM 397 CB VAL A 21 9.138 -3.324 -5.604 1.00 0.00 C ATOM 398 CG1 VAL A 21 10.599 -3.839 -5.439 1.00 0.00 C ATOM 399 CG2 VAL A 21 9.182 -1.774 -5.759 1.00 0.00 C ATOM 0 H VAL A 21 7.672 -2.577 -8.108 1.00 0.00 H new ATOM 0 HA VAL A 21 8.971 -4.963 -6.956 1.00 0.00 H new ATOM 0 HB VAL A 21 8.547 -3.566 -4.721 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.075 -3.322 -4.606 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.587 -4.911 -5.241 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.159 -3.645 -6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.697 -1.337 -4.903 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.714 -1.515 -6.674 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.165 -1.384 -5.808 1.00 0.00 H new ATOM 409 N THR A 22 6.074 -3.588 -6.007 1.00 0.00 N ATOM 410 CA THR A 22 4.717 -4.059 -5.742 1.00 0.00 C ATOM 411 C THR A 22 4.091 -4.491 -7.048 1.00 0.00 C ATOM 412 O THR A 22 3.383 -5.483 -7.030 1.00 0.00 O ATOM 413 CB THR A 22 3.845 -3.003 -5.013 1.00 0.00 C ATOM 414 OG1 THR A 22 4.527 -2.516 -3.844 1.00 0.00 O ATOM 415 CG2 THR A 22 2.440 -3.549 -4.645 1.00 0.00 C ATOM 0 H THR A 22 6.248 -2.603 -5.808 1.00 0.00 H new ATOM 0 HA THR A 22 4.773 -4.908 -5.061 1.00 0.00 H new ATOM 0 HB THR A 22 3.689 -2.175 -5.705 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.968 -1.849 -3.393 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.869 -2.772 -4.137 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.917 -3.849 -5.553 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.546 -4.411 -3.986 1.00 0.00 H new ATOM 423 N ILE A 23 4.334 -3.800 -8.189 1.00 0.00 N ATOM 424 CA ILE A 23 3.778 -4.285 -9.456 1.00 0.00 C ATOM 425 C ILE A 23 4.121 -5.742 -9.661 1.00 0.00 C ATOM 426 O ILE A 23 3.277 -6.474 -10.153 1.00 0.00 O ATOM 427 CB ILE A 23 4.226 -3.493 -10.725 1.00 0.00 C ATOM 428 CG1 ILE A 23 3.509 -3.955 -12.033 1.00 0.00 C ATOM 429 CG2 ILE A 23 5.762 -3.566 -10.955 1.00 0.00 C ATOM 430 CD1 ILE A 23 1.959 -3.951 -11.948 1.00 0.00 C ATOM 0 H ILE A 23 4.886 -2.945 -8.251 1.00 0.00 H new ATOM 0 HA ILE A 23 2.703 -4.133 -9.355 1.00 0.00 H new ATOM 0 HB ILE A 23 3.933 -2.464 -10.516 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.818 -3.305 -12.852 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.845 -4.962 -12.281 1.00 0.00 H new ATOM 0 HG21 ILE A 23 6.023 -3.000 -11.849 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.279 -3.143 -10.094 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.062 -4.606 -11.084 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.542 -4.285 -12.898 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.636 -4.624 -11.153 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.609 -2.941 -11.733 1.00 0.00 H new ATOM 442 N THR A 24 5.343 -6.195 -9.297 1.00 0.00 N ATOM 443 CA THR A 24 5.689 -7.597 -9.522 1.00 0.00 C ATOM 444 C THR A 24 4.836 -8.453 -8.613 1.00 0.00 C ATOM 445 O THR A 24 4.373 -9.494 -9.051 1.00 0.00 O ATOM 446 CB THR A 24 7.190 -7.916 -9.272 1.00 0.00 C ATOM 447 OG1 THR A 24 7.486 -7.717 -7.880 1.00 0.00 O ATOM 448 CG2 THR A 24 8.128 -7.055 -10.164 1.00 0.00 C ATOM 0 H THR A 24 6.072 -5.628 -8.864 1.00 0.00 H new ATOM 0 HA THR A 24 5.500 -7.813 -10.574 1.00 0.00 H new ATOM 0 HB THR A 24 7.371 -8.956 -9.543 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.460 -6.759 -7.674 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.166 -7.312 -9.955 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.911 -7.249 -11.214 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.966 -5.999 -9.949 1.00 0.00 H new ATOM 456 N ILE A 25 4.613 -8.029 -7.349 1.00 0.00 N ATOM 457 CA ILE A 25 3.755 -8.805 -6.454 1.00 0.00 C ATOM 458 C ILE A 25 2.352 -8.831 -7.023 1.00 0.00 C ATOM 459 O ILE A 25 1.737 -9.885 -7.030 1.00 0.00 O ATOM 460 CB ILE A 25 3.718 -8.247 -4.995 1.00 0.00 C ATOM 461 CG1 ILE A 25 5.127 -8.143 -4.325 1.00 0.00 C ATOM 462 CG2 ILE A 25 2.732 -9.071 -4.117 1.00 0.00 C ATOM 463 CD1 ILE A 25 5.928 -9.472 -4.266 1.00 0.00 C ATOM 0 H ILE A 25 5.006 -7.179 -6.944 1.00 0.00 H new ATOM 0 HA ILE A 25 4.174 -9.809 -6.392 1.00 0.00 H new ATOM 0 HB ILE A 25 3.354 -7.222 -5.069 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.717 -7.405 -4.869 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.002 -7.766 -3.310 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.721 -8.666 -3.105 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.730 -9.012 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.054 -10.112 -4.088 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.890 -9.296 -3.784 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.366 -10.211 -3.695 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.091 -9.844 -5.278 1.00 0.00 H new ATOM 475 N GLN A 26 1.819 -7.683 -7.497 1.00 0.00 N ATOM 476 CA GLN A 26 0.447 -7.657 -8.001 1.00 0.00 C ATOM 477 C GLN A 26 0.336 -8.557 -9.211 1.00 0.00 C ATOM 478 O GLN A 26 -0.579 -9.365 -9.265 1.00 0.00 O ATOM 479 CB GLN A 26 0.017 -6.206 -8.359 1.00 0.00 C ATOM 480 CG GLN A 26 -1.466 -6.124 -8.808 1.00 0.00 C ATOM 481 CD GLN A 26 -1.843 -4.683 -9.066 1.00 0.00 C ATOM 482 OE1 GLN A 26 -2.500 -4.085 -8.227 1.00 0.00 O ATOM 483 NE2 GLN A 26 -1.436 -4.097 -10.213 1.00 0.00 N ATOM 0 H GLN A 26 2.310 -6.790 -7.537 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.222 -8.021 -7.221 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.168 -5.561 -7.494 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.657 -5.826 -9.156 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.616 -6.716 -9.711 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.112 -6.547 -8.039 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.889 -4.628 -10.891 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.676 -3.124 -10.402 1.00 0.00 H new ATOM 492 N GLY A 27 1.263 -8.435 -10.188 1.00 0.00 N ATOM 493 CA GLY A 27 1.202 -9.294 -11.367 1.00 0.00 C ATOM 494 C GLY A 27 1.275 -10.741 -10.949 1.00 0.00 C ATOM 495 O GLY A 27 0.474 -11.537 -11.415 1.00 0.00 O ATOM 0 H GLY A 27 2.035 -7.769 -10.177 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.278 -9.110 -11.915 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.025 -9.059 -12.042 1.00 0.00 H new ATOM 499 N SER A 28 2.234 -11.093 -10.062 1.00 0.00 N ATOM 500 CA SER A 28 2.309 -12.468 -9.573 1.00 0.00 C ATOM 501 C SER A 28 0.966 -12.863 -9.005 1.00 0.00 C ATOM 502 O SER A 28 0.534 -13.973 -9.269 1.00 0.00 O ATOM 503 CB SER A 28 3.398 -12.636 -8.477 1.00 0.00 C ATOM 504 OG SER A 28 3.503 -13.999 -8.031 1.00 0.00 O ATOM 0 H SER A 28 2.940 -10.460 -9.687 1.00 0.00 H new ATOM 0 HA SER A 28 2.578 -13.110 -10.412 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.361 -12.307 -8.868 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.162 -11.993 -7.629 1.00 0.00 H new ATOM 0 HG SER A 28 4.198 -14.066 -7.344 1.00 0.00 H new ATOM 510 N ALA A 29 0.314 -11.963 -8.230 1.00 0.00 N ATOM 511 CA ALA A 29 -0.991 -12.251 -7.628 1.00 0.00 C ATOM 512 C ALA A 29 -0.821 -13.216 -6.475 1.00 0.00 C ATOM 513 O ALA A 29 -1.103 -12.834 -5.350 1.00 0.00 O ATOM 514 CB ALA A 29 -2.071 -12.706 -8.646 1.00 0.00 C ATOM 0 H ALA A 29 0.678 -11.035 -8.013 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.384 -11.312 -7.239 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.007 -12.899 -8.122 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.226 -11.922 -9.387 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.740 -13.617 -9.145 1.00 0.00 H new