USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 151 hydrogens (2 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0 (180deg=-0.035) USER MOD Single : A 3 THR OG1 : rot 10:sc= -0.0653! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 44:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.895 -1.633 6.113 1.00 0.00 N ATOM 2 CA MET A 1 -13.839 -1.491 4.967 1.00 0.00 C ATOM 3 C MET A 1 -13.116 -1.771 3.647 1.00 0.00 C ATOM 4 O MET A 1 -13.645 -2.420 2.766 1.00 0.00 O ATOM 5 CB MET A 1 -14.313 -0.040 5.020 1.00 0.00 C ATOM 6 CG MET A 1 -15.380 0.110 6.106 1.00 0.00 C ATOM 7 SD MET A 1 -16.500 1.462 5.669 1.00 0.00 S ATOM 8 CE MET A 1 -15.688 2.751 6.645 1.00 0.00 C ATOM 0 H1 MET A 1 -13.415 -1.524 7.007 1.00 0.00 H new ATOM 0 H2 MET A 1 -12.451 -2.573 6.083 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.159 -0.901 6.049 1.00 0.00 H new ATOM 0 HA MET A 1 -14.670 -2.194 5.029 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.472 0.621 5.228 1.00 0.00 H new ATOM 0 HB3 MET A 1 -14.719 0.256 4.053 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.939 -0.820 6.212 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.909 0.310 7.068 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.223 3.692 6.522 1.00 0.00 H new ATOM 0 HE2 MET A 1 -15.691 2.467 7.697 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.659 2.871 6.305 1.00 0.00 H new ATOM 20 N ALA A 2 -11.911 -1.286 3.505 1.00 0.00 N ATOM 21 CA ALA A 2 -11.155 -1.524 2.241 1.00 0.00 C ATOM 22 C ALA A 2 -9.650 -1.387 2.488 1.00 0.00 C ATOM 23 O ALA A 2 -8.869 -2.220 2.069 1.00 0.00 O ATOM 24 CB ALA A 2 -11.641 -0.439 1.280 1.00 0.00 C ATOM 0 H ALA A 2 -11.418 -0.736 4.209 1.00 0.00 H new ATOM 0 HA ALA A 2 -11.320 -2.526 1.844 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.130 -0.545 0.323 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -12.716 -0.540 1.131 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.424 0.543 1.700 1.00 0.00 H new ATOM 30 N THR A 3 -9.241 -0.340 3.162 1.00 0.00 N ATOM 31 CA THR A 3 -7.784 -0.127 3.446 1.00 0.00 C ATOM 32 C THR A 3 -6.942 -0.406 2.199 1.00 0.00 C ATOM 33 O THR A 3 -5.906 -1.037 2.264 1.00 0.00 O ATOM 34 CB THR A 3 -7.438 -1.115 4.565 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.631 -2.445 4.107 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.334 -0.854 5.778 1.00 0.00 C ATOM 0 H THR A 3 -9.858 0.383 3.531 1.00 0.00 H new ATOM 0 HA THR A 3 -7.576 0.903 3.737 1.00 0.00 H new ATOM 0 HB THR A 3 -6.395 -0.981 4.852 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.792 -2.438 3.140 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.086 -1.558 6.572 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.177 0.164 6.134 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.378 -0.982 5.493 1.00 0.00 H new ATOM 44 N LEU A 4 -7.384 0.064 1.065 1.00 0.00 N ATOM 45 CA LEU A 4 -6.616 -0.167 -0.187 1.00 0.00 C ATOM 46 C LEU A 4 -5.329 0.654 -0.173 1.00 0.00 C ATOM 47 O LEU A 4 -4.251 0.134 -0.382 1.00 0.00 O ATOM 48 CB LEU A 4 -7.539 0.289 -1.318 1.00 0.00 C ATOM 49 CG LEU A 4 -8.647 -0.746 -1.521 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.890 -0.058 -2.087 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.168 -1.818 -2.502 1.00 0.00 C ATOM 0 H LEU A 4 -8.245 0.599 0.953 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.324 -1.211 -0.305 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.973 1.260 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.969 0.413 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.891 -1.209 -0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.680 -0.795 -2.232 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.231 0.707 -1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.646 0.405 -3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.957 -2.556 -2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.924 -1.354 -3.458 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.281 -2.309 -2.100 1.00 0.00 H new ATOM 63 N GLU A 5 -5.424 1.933 0.079 1.00 0.00 N ATOM 64 CA GLU A 5 -4.191 2.771 0.112 1.00 0.00 C ATOM 65 C GLU A 5 -3.223 2.205 1.145 1.00 0.00 C ATOM 66 O GLU A 5 -2.026 2.173 0.937 1.00 0.00 O ATOM 67 CB GLU A 5 -4.658 4.173 0.509 1.00 0.00 C ATOM 68 CG GLU A 5 -4.683 5.074 -0.728 1.00 0.00 C ATOM 69 CD GLU A 5 -5.059 6.498 -0.314 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.915 6.639 0.543 1.00 0.00 O ATOM 71 OE2 GLU A 5 -4.485 7.424 -0.862 1.00 0.00 O ATOM 0 H GLU A 5 -6.296 2.430 0.262 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.671 2.789 -0.846 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.651 4.124 0.956 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.990 4.590 1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.707 5.071 -1.213 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.401 4.693 -1.454 1.00 0.00 H new ATOM 78 N LYS A 6 -3.738 1.728 2.243 1.00 0.00 N ATOM 79 CA LYS A 6 -2.853 1.129 3.271 1.00 0.00 C ATOM 80 C LYS A 6 -2.197 -0.131 2.698 1.00 0.00 C ATOM 81 O LYS A 6 -1.262 -0.667 3.260 1.00 0.00 O ATOM 82 CB LYS A 6 -3.778 0.770 4.436 1.00 0.00 C ATOM 83 CG LYS A 6 -3.058 1.025 5.765 1.00 0.00 C ATOM 84 CD LYS A 6 -3.155 -0.218 6.657 1.00 0.00 C ATOM 85 CE LYS A 6 -3.915 0.127 7.940 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.345 -0.147 7.625 1.00 0.00 N ATOM 0 H LYS A 6 -4.732 1.728 2.470 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.056 1.802 3.586 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.690 1.365 4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.076 -0.276 4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.012 1.271 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.502 1.882 6.271 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.666 -1.021 6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.157 -0.582 6.901 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.572 -0.480 8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.765 1.170 8.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.931 0.066 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.646 0.450 6.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.458 -1.149 7.369 1.00 0.00 H new ATOM 100 N LEU A 7 -2.688 -0.608 1.578 1.00 0.00 N ATOM 101 CA LEU A 7 -2.105 -1.828 0.969 1.00 0.00 C ATOM 102 C LEU A 7 -1.204 -1.447 -0.216 1.00 0.00 C ATOM 103 O LEU A 7 -0.302 -2.176 -0.583 1.00 0.00 O ATOM 104 CB LEU A 7 -3.327 -2.661 0.534 1.00 0.00 C ATOM 105 CG LEU A 7 -3.531 -2.597 -0.985 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.612 -3.609 -1.668 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.990 -2.929 -1.319 1.00 0.00 C ATOM 0 H LEU A 7 -3.469 -0.198 1.065 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.468 -2.391 1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.192 -3.698 0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.220 -2.293 1.039 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.294 -1.594 -1.340 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.758 -3.563 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.574 -3.375 -1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.848 -4.612 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.136 -2.884 -2.398 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.226 -3.932 -0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.648 -2.208 -0.834 1.00 0.00 H new ATOM 119 N MET A 8 -1.447 -0.310 -0.816 1.00 0.00 N ATOM 120 CA MET A 8 -0.616 0.123 -1.971 1.00 0.00 C ATOM 121 C MET A 8 0.649 0.821 -1.474 1.00 0.00 C ATOM 122 O MET A 8 1.755 0.438 -1.804 1.00 0.00 O ATOM 123 CB MET A 8 -1.496 1.098 -2.754 1.00 0.00 C ATOM 124 CG MET A 8 -0.799 1.478 -4.062 1.00 0.00 C ATOM 125 SD MET A 8 -1.508 3.015 -4.700 1.00 0.00 S ATOM 126 CE MET A 8 -0.808 2.916 -6.365 1.00 0.00 C ATOM 0 H MET A 8 -2.189 0.338 -0.552 1.00 0.00 H new ATOM 0 HA MET A 8 -0.296 -0.717 -2.588 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.464 0.642 -2.964 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.687 1.991 -2.159 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.271 1.601 -3.894 1.00 0.00 H new ATOM 0 HG3 MET A 8 -0.917 0.679 -4.794 1.00 0.00 H new ATOM 0 HE1 MET A 8 -1.124 3.783 -6.945 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.280 2.898 -6.302 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.158 2.006 -6.853 1.00 0.00 H new ATOM 136 N LYS A 9 0.492 1.841 -0.671 1.00 0.00 N ATOM 137 CA LYS A 9 1.680 2.570 -0.134 1.00 0.00 C ATOM 138 C LYS A 9 2.657 1.576 0.509 1.00 0.00 C ATOM 139 O LYS A 9 3.841 1.829 0.601 1.00 0.00 O ATOM 140 CB LYS A 9 1.096 3.545 0.903 1.00 0.00 C ATOM 141 CG LYS A 9 2.100 3.800 2.034 1.00 0.00 C ATOM 142 CD LYS A 9 1.887 2.766 3.145 1.00 0.00 C ATOM 143 CE LYS A 9 1.517 3.480 4.448 1.00 0.00 C ATOM 144 NZ LYS A 9 1.407 2.396 5.462 1.00 0.00 N ATOM 0 H LYS A 9 -0.411 2.202 -0.363 1.00 0.00 H new ATOM 0 HA LYS A 9 2.245 3.096 -0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.839 4.487 0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.173 3.136 1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.119 3.736 1.652 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.971 4.807 2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.096 2.071 2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.793 2.177 3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.278 4.208 4.729 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.578 4.024 4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.155 2.807 6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.671 1.722 5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.318 1.901 5.541 1.00 0.00 H new ATOM 158 N ALA A 10 2.166 0.448 0.947 1.00 0.00 N ATOM 159 CA ALA A 10 3.062 -0.561 1.575 1.00 0.00 C ATOM 160 C ALA A 10 4.016 -1.142 0.529 1.00 0.00 C ATOM 161 O ALA A 10 5.182 -1.361 0.793 1.00 0.00 O ATOM 162 CB ALA A 10 2.127 -1.646 2.105 1.00 0.00 C ATOM 0 H ALA A 10 1.182 0.183 0.896 1.00 0.00 H new ATOM 0 HA ALA A 10 3.678 -0.131 2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.714 -2.430 2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.440 -1.211 2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.559 -2.072 1.278 1.00 0.00 H new ATOM 168 N PHE A 11 3.527 -1.395 -0.656 1.00 0.00 N ATOM 169 CA PHE A 11 4.398 -1.964 -1.721 1.00 0.00 C ATOM 170 C PHE A 11 5.363 -0.899 -2.250 1.00 0.00 C ATOM 171 O PHE A 11 6.327 -1.204 -2.924 1.00 0.00 O ATOM 172 CB PHE A 11 3.434 -2.396 -2.830 1.00 0.00 C ATOM 173 CG PHE A 11 2.367 -3.329 -2.288 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.574 -4.045 -1.099 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.163 -3.475 -2.988 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.578 -4.902 -0.616 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.169 -4.333 -2.504 1.00 0.00 C ATOM 178 CZ PHE A 11 0.376 -5.046 -1.318 1.00 0.00 C ATOM 0 H PHE A 11 2.559 -1.231 -0.931 1.00 0.00 H new ATOM 0 HA PHE A 11 5.005 -2.791 -1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.964 -1.517 -3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.988 -2.894 -3.625 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.501 -3.935 -0.557 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.001 -2.925 -3.903 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.737 -5.453 0.299 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.758 -4.445 -3.046 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.392 -5.707 -0.944 1.00 0.00 H new ATOM 188 N GLU A 12 5.109 0.350 -1.960 1.00 0.00 N ATOM 189 CA GLU A 12 6.010 1.429 -2.459 1.00 0.00 C ATOM 190 C GLU A 12 6.861 1.987 -1.315 1.00 0.00 C ATOM 191 O GLU A 12 8.044 2.222 -1.469 1.00 0.00 O ATOM 192 CB GLU A 12 5.069 2.508 -3.004 1.00 0.00 C ATOM 193 CG GLU A 12 5.465 2.854 -4.443 1.00 0.00 C ATOM 194 CD GLU A 12 4.208 3.158 -5.259 1.00 0.00 C ATOM 195 OE1 GLU A 12 3.546 2.217 -5.665 1.00 0.00 O ATOM 196 OE2 GLU A 12 3.927 4.328 -5.464 1.00 0.00 O ATOM 0 H GLU A 12 4.318 0.669 -1.400 1.00 0.00 H new ATOM 0 HA GLU A 12 6.703 1.068 -3.219 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.038 2.155 -2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.119 3.399 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.133 3.715 -4.450 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.010 2.023 -4.891 1.00 0.00 H new ATOM 203 N SER A 13 6.267 2.211 -0.175 1.00 0.00 N ATOM 204 CA SER A 13 7.036 2.760 0.973 1.00 0.00 C ATOM 205 C SER A 13 7.427 1.649 1.951 1.00 0.00 C ATOM 206 O SER A 13 8.358 1.787 2.719 1.00 0.00 O ATOM 207 CB SER A 13 6.092 3.758 1.642 1.00 0.00 C ATOM 208 OG SER A 13 6.857 4.775 2.275 1.00 0.00 O ATOM 0 H SER A 13 5.279 2.036 0.009 1.00 0.00 H new ATOM 0 HA SER A 13 7.967 3.227 0.651 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.424 4.197 0.901 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.465 3.249 2.374 1.00 0.00 H new ATOM 0 HG SER A 13 6.255 5.418 2.704 1.00 0.00 H new ATOM 214 N LEU A 14 6.723 0.551 1.929 1.00 0.00 N ATOM 215 CA LEU A 14 7.052 -0.563 2.857 1.00 0.00 C ATOM 216 C LEU A 14 7.559 -1.779 2.077 1.00 0.00 C ATOM 217 O LEU A 14 7.217 -2.906 2.377 1.00 0.00 O ATOM 218 CB LEU A 14 5.740 -0.890 3.572 1.00 0.00 C ATOM 219 CG LEU A 14 6.043 -1.421 4.976 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.746 -0.334 6.011 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.168 -2.645 5.261 1.00 0.00 C ATOM 0 H LEU A 14 5.933 0.379 1.307 1.00 0.00 H new ATOM 0 HA LEU A 14 7.840 -0.290 3.559 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.116 0.001 3.635 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.179 -1.632 3.004 1.00 0.00 H new ATOM 0 HG LEU A 14 7.094 -1.702 5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.962 -0.714 7.010 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.369 0.538 5.812 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.695 -0.051 5.950 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.384 -3.022 6.260 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.117 -2.363 5.199 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.379 -3.422 4.526 1.00 0.00 H new ATOM 233 N LYS A 15 8.375 -1.560 1.079 1.00 0.00 N ATOM 234 CA LYS A 15 8.905 -2.705 0.282 1.00 0.00 C ATOM 235 C LYS A 15 9.956 -3.467 1.092 1.00 0.00 C ATOM 236 O LYS A 15 9.979 -4.682 1.116 1.00 0.00 O ATOM 237 CB LYS A 15 9.541 -2.070 -0.954 1.00 0.00 C ATOM 238 CG LYS A 15 9.382 -3.012 -2.150 1.00 0.00 C ATOM 239 CD LYS A 15 10.478 -4.081 -2.110 1.00 0.00 C ATOM 240 CE LYS A 15 10.735 -4.607 -3.525 1.00 0.00 C ATOM 241 NZ LYS A 15 10.050 -5.930 -3.573 1.00 0.00 N ATOM 0 H LYS A 15 8.697 -0.639 0.782 1.00 0.00 H new ATOM 0 HA LYS A 15 8.125 -3.419 0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.069 -1.111 -1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.597 -1.872 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.399 -3.483 -2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.443 -2.448 -3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.394 -3.661 -1.695 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.178 -4.900 -1.456 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.335 -3.928 -4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.802 -4.707 -3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.181 -6.355 -4.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.456 -6.558 -2.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.034 -5.802 -3.389 1.00 0.00 H new ATOM 255 N SER A 16 10.823 -2.750 1.755 1.00 0.00 N ATOM 256 CA SER A 16 11.894 -3.398 2.579 1.00 0.00 C ATOM 257 C SER A 16 12.896 -2.342 3.066 1.00 0.00 C ATOM 258 O SER A 16 13.715 -2.602 3.925 1.00 0.00 O ATOM 259 CB SER A 16 12.593 -4.389 1.645 1.00 0.00 C ATOM 260 OG SER A 16 12.102 -5.700 1.899 1.00 0.00 O ATOM 0 H SER A 16 10.838 -1.730 1.763 1.00 0.00 H new ATOM 0 HA SER A 16 11.482 -3.892 3.459 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.413 -4.116 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.671 -4.355 1.801 1.00 0.00 H new ATOM 0 HG SER A 16 11.126 -5.673 1.985 1.00 0.00 H new ATOM 266 N PHE A 17 12.837 -1.157 2.512 1.00 0.00 N ATOM 267 CA PHE A 17 13.783 -0.067 2.918 1.00 0.00 C ATOM 268 C PHE A 17 13.885 0.015 4.446 1.00 0.00 C ATOM 269 O PHE A 17 14.933 -0.218 5.013 1.00 0.00 O ATOM 270 CB PHE A 17 13.189 1.240 2.364 1.00 0.00 C ATOM 271 CG PHE A 17 12.438 0.987 1.073 1.00 0.00 C ATOM 272 CD1 PHE A 17 13.134 0.626 -0.086 1.00 0.00 C ATOM 273 CD2 PHE A 17 11.042 1.101 1.045 1.00 0.00 C ATOM 274 CE1 PHE A 17 12.435 0.382 -1.274 1.00 0.00 C ATOM 275 CE2 PHE A 17 10.344 0.857 -0.142 1.00 0.00 C ATOM 276 CZ PHE A 17 11.040 0.498 -1.303 1.00 0.00 C ATOM 0 H PHE A 17 12.168 -0.894 1.788 1.00 0.00 H new ATOM 0 HA PHE A 17 14.786 -0.252 2.532 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.516 1.680 3.101 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.987 1.962 2.190 1.00 0.00 H new ATOM 0 HD1 PHE A 17 14.210 0.536 -0.064 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.505 1.377 1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.972 0.104 -2.169 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.268 0.945 -0.163 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.501 0.311 -2.220 1.00 0.00 H new HETATM 286 N NH2 A 18 12.829 0.341 5.139 1.00 0.00 N TER 289 NH2 A 18