USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 139 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 Set 1.1: A 10 HIS : no HD1:sc= -0.332 K(o=-0.33,f=-1.1) USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 6.609 4.590 -1.411 1.00 0.00 N ATOM 35 CA CYS A 3 5.974 3.722 -2.401 1.00 0.00 C ATOM 36 C CYS A 3 6.931 3.423 -3.549 1.00 0.00 C ATOM 37 O CYS A 3 6.506 3.173 -4.678 1.00 0.00 O ATOM 38 CB CYS A 3 4.709 4.388 -2.946 1.00 0.00 C ATOM 39 SG CYS A 3 3.469 4.490 -1.630 1.00 0.00 S ATOM 0 HA CYS A 3 5.709 2.784 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.942 5.385 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.317 3.816 -3.787 1.00 0.00 H new ATOM 44 N ALA A 4 8.227 3.450 -3.253 1.00 0.00 N ATOM 45 CA ALA A 4 9.239 3.185 -4.269 1.00 0.00 C ATOM 46 C ALA A 4 9.060 1.786 -4.850 1.00 0.00 C ATOM 47 O ALA A 4 9.224 1.580 -6.052 1.00 0.00 O ATOM 48 CB ALA A 4 10.636 3.308 -3.661 1.00 0.00 C ATOM 0 H ALA A 4 8.599 3.651 -2.325 1.00 0.00 H new ATOM 0 HA ALA A 4 9.124 3.918 -5.068 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.385 3.108 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.776 4.316 -3.271 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.745 2.587 -2.851 1.00 0.00 H new ATOM 54 N SER A 5 8.720 0.829 -3.990 1.00 0.00 N ATOM 55 CA SER A 5 8.521 -0.549 -4.431 1.00 0.00 C ATOM 56 C SER A 5 7.047 -0.930 -4.343 1.00 0.00 C ATOM 57 O SER A 5 6.324 -0.457 -3.465 1.00 0.00 O ATOM 58 CB SER A 5 9.347 -1.494 -3.559 1.00 0.00 C ATOM 59 OG SER A 5 8.910 -1.390 -2.210 1.00 0.00 O ATOM 0 H SER A 5 8.577 0.980 -2.991 1.00 0.00 H new ATOM 0 HA SER A 5 8.844 -0.633 -5.469 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.239 -2.520 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.405 -1.243 -3.631 1.00 0.00 H new ATOM 0 HG SER A 5 9.436 -1.996 -1.648 1.00 0.00 H new ATOM 65 N LEU A 6 6.613 -1.794 -5.257 1.00 0.00 N ATOM 66 CA LEU A 6 5.224 -2.244 -5.281 1.00 0.00 C ATOM 67 C LEU A 6 4.899 -3.050 -4.031 1.00 0.00 C ATOM 68 O LEU A 6 3.735 -3.316 -3.734 1.00 0.00 O ATOM 69 CB LEU A 6 4.974 -3.105 -6.522 1.00 0.00 C ATOM 70 CG LEU A 6 5.939 -4.291 -6.534 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.211 -5.556 -6.092 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.480 -4.487 -7.951 1.00 0.00 C ATOM 0 H LEU A 6 7.200 -2.195 -5.988 1.00 0.00 H new ATOM 0 HA LEU A 6 4.580 -1.365 -5.311 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.944 -3.462 -6.526 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.107 -2.507 -7.423 1.00 0.00 H new ATOM 0 HG LEU A 6 6.762 -4.092 -5.848 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.904 -6.397 -6.103 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.823 -5.419 -5.083 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.385 -5.758 -6.774 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.169 -5.332 -7.964 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.652 -4.683 -8.633 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.005 -3.586 -8.268 1.00 0.00 H new ATOM 84 N ARG A 7 5.938 -3.433 -3.301 1.00 0.00 N ATOM 85 CA ARG A 7 5.757 -4.210 -2.084 1.00 0.00 C ATOM 86 C ARG A 7 4.917 -3.429 -1.081 1.00 0.00 C ATOM 87 O ARG A 7 4.096 -4.005 -0.368 1.00 0.00 O ATOM 88 CB ARG A 7 7.115 -4.548 -1.467 1.00 0.00 C ATOM 89 CG ARG A 7 6.914 -5.453 -0.247 1.00 0.00 C ATOM 90 CD ARG A 7 8.277 -5.873 0.309 1.00 0.00 C ATOM 91 NE ARG A 7 8.101 -6.724 1.480 1.00 0.00 N ATOM 92 CZ ARG A 7 7.820 -8.016 1.350 1.00 0.00 C ATOM 93 NH1 ARG A 7 7.693 -8.538 0.161 1.00 0.00 N ATOM 94 NH2 ARG A 7 7.672 -8.765 2.409 1.00 0.00 N ATOM 0 H ARG A 7 6.909 -3.220 -3.529 1.00 0.00 H new ATOM 0 HA ARG A 7 5.240 -5.136 -2.337 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.746 -5.047 -2.203 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.630 -3.633 -1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.344 -4.927 0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.336 -6.334 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.842 -6.406 -0.456 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.857 -4.990 0.576 1.00 0.00 H new ATOM 0 HE ARG A 7 8.195 -6.321 2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.809 -7.954 -0.667 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.477 -9.530 0.060 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.772 -8.359 3.339 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.456 -9.757 2.306 1.00 0.00 H new ATOM 108 N ALA A 8 5.136 -2.122 -1.020 1.00 0.00 N ATOM 109 CA ALA A 8 4.397 -1.281 -0.088 1.00 0.00 C ATOM 110 C ALA A 8 2.894 -1.357 -0.359 1.00 0.00 C ATOM 111 O ALA A 8 2.088 -1.566 0.548 1.00 0.00 O ATOM 112 CB ALA A 8 4.874 0.165 -0.234 1.00 0.00 C ATOM 0 H ALA A 8 5.813 -1.625 -1.599 1.00 0.00 H new ATOM 0 HA ALA A 8 4.579 -1.635 0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.325 0.801 0.461 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.940 0.221 -0.012 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.697 0.505 -1.254 1.00 0.00 H new ATOM 118 N ARG A 9 2.522 -1.219 -1.615 1.00 0.00 N ATOM 119 CA ARG A 9 1.115 -1.286 -1.978 1.00 0.00 C ATOM 120 C ARG A 9 0.542 -2.652 -1.628 1.00 0.00 C ATOM 121 O ARG A 9 -0.598 -2.762 -1.176 1.00 0.00 O ATOM 122 CB ARG A 9 0.942 -1.015 -3.474 1.00 0.00 C ATOM 123 CG ARG A 9 1.249 0.457 -3.759 1.00 0.00 C ATOM 124 CD ARG A 9 1.192 0.709 -5.267 1.00 0.00 C ATOM 125 NE ARG A 9 1.466 2.111 -5.555 1.00 0.00 N ATOM 126 CZ ARG A 9 1.607 2.539 -6.806 1.00 0.00 C ATOM 127 NH1 ARG A 9 1.500 1.699 -7.798 1.00 0.00 N ATOM 128 NH2 ARG A 9 1.853 3.800 -7.042 1.00 0.00 N ATOM 0 H ARG A 9 3.161 -1.062 -2.394 1.00 0.00 H new ATOM 0 HA ARG A 9 0.575 -0.524 -1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.609 -1.656 -4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.076 -1.253 -3.783 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.530 1.095 -3.246 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.236 0.715 -3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.920 0.077 -5.776 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.209 0.437 -5.651 1.00 0.00 H new ATOM 0 HE ARG A 9 1.551 2.774 -4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.308 0.714 -7.614 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.608 2.027 -8.758 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.937 4.457 -6.266 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.961 4.128 -8.002 1.00 0.00 H new ATOM 142 N HIS A 10 1.338 -3.692 -1.844 1.00 0.00 N ATOM 143 CA HIS A 10 0.902 -5.051 -1.553 1.00 0.00 C ATOM 144 C HIS A 10 0.561 -5.222 -0.079 1.00 0.00 C ATOM 145 O HIS A 10 -0.482 -5.779 0.263 1.00 0.00 O ATOM 146 CB HIS A 10 2.004 -6.038 -1.920 1.00 0.00 C ATOM 147 CG HIS A 10 1.486 -7.445 -1.763 1.00 0.00 C ATOM 148 ND1 HIS A 10 1.453 -8.089 -0.536 1.00 0.00 N ATOM 149 CD2 HIS A 10 0.976 -8.342 -2.670 1.00 0.00 C ATOM 150 CE1 HIS A 10 0.943 -9.318 -0.736 1.00 0.00 C ATOM 151 NE2 HIS A 10 0.634 -9.524 -2.019 1.00 0.00 N ATOM 0 H HIS A 10 2.284 -3.621 -2.218 1.00 0.00 H new ATOM 0 HA HIS A 10 0.007 -5.245 -2.144 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.330 -5.871 -2.946 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.873 -5.885 -1.280 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.858 -8.158 -3.728 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.801 -10.049 0.046 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.234 -10.366 -2.433 1.00 0.00 H new ATOM 160 N THR A 11 1.454 -4.757 0.786 1.00 0.00 N ATOM 161 CA THR A 11 1.245 -4.884 2.222 1.00 0.00 C ATOM 162 C THR A 11 0.983 -3.537 2.864 1.00 0.00 C ATOM 163 O THR A 11 -0.047 -3.333 3.503 1.00 0.00 O ATOM 164 CB THR A 11 2.486 -5.488 2.875 1.00 0.00 C ATOM 165 OG1 THR A 11 2.702 -6.791 2.358 1.00 0.00 O ATOM 166 CG2 THR A 11 2.296 -5.561 4.393 1.00 0.00 C ATOM 0 H THR A 11 2.323 -4.292 0.521 1.00 0.00 H new ATOM 0 HA THR A 11 0.378 -5.527 2.371 1.00 0.00 H new ATOM 0 HB THR A 11 3.349 -4.860 2.656 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.499 -7.180 2.774 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.186 -5.993 4.851 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.135 -4.558 4.788 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.431 -6.184 4.622 1.00 0.00 H new ATOM 174 N ILE A 12 1.936 -2.626 2.724 1.00 0.00 N ATOM 175 CA ILE A 12 1.793 -1.322 3.356 1.00 0.00 C ATOM 176 C ILE A 12 0.521 -0.620 2.850 1.00 0.00 C ATOM 177 O ILE A 12 0.436 -0.278 1.670 1.00 0.00 O ATOM 178 CB ILE A 12 3.031 -0.451 3.062 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.318 -1.188 3.452 1.00 0.00 C ATOM 180 CG2 ILE A 12 2.961 0.846 3.853 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.533 -1.189 4.980 1.00 0.00 C ATOM 0 H ILE A 12 2.796 -2.760 2.192 1.00 0.00 H new ATOM 0 HA ILE A 12 1.709 -1.464 4.433 1.00 0.00 H new ATOM 0 HB ILE A 12 3.042 -0.238 1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.273 -2.215 3.090 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.170 -0.715 2.965 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.841 1.452 3.637 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.063 1.396 3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.929 0.621 4.919 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.455 -1.720 5.217 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.604 -0.162 5.338 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.693 -1.685 5.465 1.00 0.00 H new ATOM 193 N PRO A 13 -0.470 -0.404 3.703 1.00 0.00 N ATOM 194 CA PRO A 13 -1.738 0.263 3.294 1.00 0.00 C ATOM 195 C PRO A 13 -1.599 1.776 3.180 1.00 0.00 C ATOM 196 O PRO A 13 -2.397 2.431 2.519 1.00 0.00 O ATOM 197 CB PRO A 13 -2.712 -0.123 4.405 1.00 0.00 C ATOM 198 CG PRO A 13 -1.871 -0.309 5.623 1.00 0.00 C ATOM 199 CD PRO A 13 -0.496 -0.763 5.143 1.00 0.00 C ATOM 0 HA PRO A 13 -2.064 -0.050 2.302 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.460 0.655 4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.250 -1.038 4.156 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.796 0.621 6.187 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.313 -1.051 6.288 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.302 -0.262 5.692 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.358 -1.835 5.288 1.00 0.00 H new ATOM 207 N GLN A 14 -0.582 2.326 3.829 1.00 0.00 N ATOM 208 CA GLN A 14 -0.358 3.768 3.801 1.00 0.00 C ATOM 209 C GLN A 14 -0.091 4.241 2.377 1.00 0.00 C ATOM 210 O GLN A 14 -0.404 5.377 2.021 1.00 0.00 O ATOM 211 CB GLN A 14 0.826 4.130 4.698 1.00 0.00 C ATOM 212 CG GLN A 14 0.447 3.894 6.163 1.00 0.00 C ATOM 213 CD GLN A 14 1.635 4.208 7.064 1.00 0.00 C ATOM 214 OE1 GLN A 14 2.358 5.175 6.825 1.00 0.00 O ATOM 215 NE2 GLN A 14 1.882 3.444 8.092 1.00 0.00 N ATOM 0 H GLN A 14 0.098 1.801 4.379 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.255 4.265 4.171 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.694 3.526 4.434 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.105 5.173 4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.402 4.522 6.434 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.136 2.859 6.305 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.282 2.643 8.288 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.676 3.647 8.700 1.00 0.00 H new ATOM 224 N CYS A 15 0.486 3.361 1.569 1.00 0.00 N ATOM 225 CA CYS A 15 0.790 3.690 0.183 1.00 0.00 C ATOM 226 C CYS A 15 -0.481 4.055 -0.574 1.00 0.00 C ATOM 227 O CYS A 15 -0.426 4.658 -1.645 1.00 0.00 O ATOM 228 CB CYS A 15 1.472 2.504 -0.501 1.00 0.00 C ATOM 229 SG CYS A 15 2.141 3.040 -2.095 1.00 0.00 S ATOM 0 H CYS A 15 0.752 2.417 1.849 1.00 0.00 H new ATOM 0 HA CYS A 15 1.462 4.548 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.271 2.115 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.758 1.693 -0.647 1.00 0.00 H new ATOM 234 N ARG A 16 -1.625 3.664 -0.024 1.00 0.00 N ATOM 235 CA ARG A 16 -2.900 3.943 -0.670 1.00 0.00 C ATOM 236 C ARG A 16 -3.061 5.440 -0.917 1.00 0.00 C ATOM 237 O ARG A 16 -3.696 5.854 -1.885 1.00 0.00 O ATOM 238 CB ARG A 16 -4.044 3.447 0.219 1.00 0.00 C ATOM 239 CG ARG A 16 -4.181 4.355 1.451 1.00 0.00 C ATOM 240 CD ARG A 16 -5.120 3.701 2.467 1.00 0.00 C ATOM 241 NE ARG A 16 -5.287 4.568 3.627 1.00 0.00 N ATOM 242 CZ ARG A 16 -5.944 4.155 4.703 1.00 0.00 C ATOM 243 NH1 ARG A 16 -6.453 2.953 4.738 1.00 0.00 N ATOM 244 NH2 ARG A 16 -6.085 4.953 5.727 1.00 0.00 N ATOM 0 H ARG A 16 -1.695 3.158 0.859 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.926 3.425 -1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.977 3.441 -0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.854 2.421 0.532 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.203 4.525 1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.570 5.330 1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.089 3.507 2.006 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.717 2.738 2.779 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.892 5.508 3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.346 2.330 3.937 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.958 2.637 5.566 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.690 5.893 5.699 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.590 4.636 6.555 1.00 0.00 H new ATOM 258 N LYS A 17 -2.481 6.245 -0.034 1.00 0.00 N ATOM 259 CA LYS A 17 -2.568 7.697 -0.164 1.00 0.00 C ATOM 260 C LYS A 17 -1.894 8.162 -1.447 1.00 0.00 C ATOM 261 O LYS A 17 -2.409 9.026 -2.156 1.00 0.00 O ATOM 262 CB LYS A 17 -1.895 8.364 1.037 1.00 0.00 C ATOM 263 CG LYS A 17 -2.741 8.154 2.299 1.00 0.00 C ATOM 264 CD LYS A 17 -3.810 9.248 2.410 1.00 0.00 C ATOM 265 CE LYS A 17 -4.587 9.072 3.715 1.00 0.00 C ATOM 266 NZ LYS A 17 -5.604 10.154 3.828 1.00 0.00 N ATOM 0 H LYS A 17 -1.949 5.921 0.774 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.620 7.979 -0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.899 7.946 1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.769 9.430 0.847 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.216 7.173 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.101 8.170 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.342 10.232 2.383 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.490 9.195 1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.073 8.096 3.735 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.906 9.106 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.136 10.039 4.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.128 11.079 3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.259 10.100 3.022 1.00 0.00 H new ATOM 280 N PHE A 18 -0.739 7.576 -1.747 1.00 0.00 N ATOM 281 CA PHE A 18 -0.009 7.934 -2.955 1.00 0.00 C ATOM 282 C PHE A 18 -0.772 7.483 -4.195 1.00 0.00 C ATOM 283 O PHE A 18 -0.814 8.188 -5.202 1.00 0.00 O ATOM 284 CB PHE A 18 1.378 7.291 -2.940 1.00 0.00 C ATOM 285 CG PHE A 18 2.282 8.081 -2.026 1.00 0.00 C ATOM 286 CD1 PHE A 18 2.329 7.786 -0.658 1.00 0.00 C ATOM 287 CD2 PHE A 18 3.070 9.112 -2.549 1.00 0.00 C ATOM 288 CE1 PHE A 18 3.166 8.524 0.185 1.00 0.00 C ATOM 289 CE2 PHE A 18 3.907 9.850 -1.706 1.00 0.00 C ATOM 290 CZ PHE A 18 3.953 9.557 -0.339 1.00 0.00 C ATOM 0 H PHE A 18 -0.293 6.858 -1.176 1.00 0.00 H new ATOM 0 HA PHE A 18 0.098 9.018 -2.984 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.309 6.258 -2.599 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.792 7.267 -3.948 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.720 6.990 -0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.032 9.338 -3.604 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.205 8.297 1.240 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.517 10.645 -2.110 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.597 10.128 0.313 1.00 0.00 H new ATOM 300 N GLY A 19 -1.373 6.298 -4.113 1.00 0.00 N ATOM 301 CA GLY A 19 -2.132 5.756 -5.236 1.00 0.00 C ATOM 302 C GLY A 19 -3.317 6.650 -5.581 1.00 0.00 C ATOM 303 O GLY A 19 -3.610 6.887 -6.753 1.00 0.00 O ATOM 0 H GLY A 19 -1.349 5.699 -3.287 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.481 5.658 -6.105 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.487 4.755 -4.990 1.00 0.00 H new