USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.117 X(o=-0.12,f=-0.62) USER MOD Single : A 11 THR OG1 : rot -55:sc= -0.0451 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 17 LYS NZ :NH3+ 163:sc= -0.0285 (180deg=-0.399) USER MOD ----------------------------------------------------------------- ATOM 34 N CYS A 3 7.035 4.958 -0.238 1.00 0.00 N ATOM 35 CA CYS A 3 6.548 3.873 -1.086 1.00 0.00 C ATOM 36 C CYS A 3 7.169 3.949 -2.476 1.00 0.00 C ATOM 37 O CYS A 3 7.172 5.003 -3.111 1.00 0.00 O ATOM 38 CB CYS A 3 5.025 3.953 -1.217 1.00 0.00 C ATOM 39 SG CYS A 3 4.453 2.700 -2.394 1.00 0.00 S ATOM 0 HA CYS A 3 6.832 2.929 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.557 3.795 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.730 4.946 -1.555 1.00 0.00 H new ATOM 44 N ALA A 4 7.693 2.818 -2.940 1.00 0.00 N ATOM 45 CA ALA A 4 8.316 2.757 -4.255 1.00 0.00 C ATOM 46 C ALA A 4 8.052 1.404 -4.911 1.00 0.00 C ATOM 47 O ALA A 4 7.472 1.331 -5.994 1.00 0.00 O ATOM 48 CB ALA A 4 9.824 2.980 -4.127 1.00 0.00 C ATOM 0 H ALA A 4 7.698 1.937 -2.427 1.00 0.00 H new ATOM 0 HA ALA A 4 7.885 3.540 -4.879 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.284 2.933 -5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.011 3.959 -3.686 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.253 2.207 -3.490 1.00 0.00 H new ATOM 54 N SER A 5 8.483 0.335 -4.246 1.00 0.00 N ATOM 55 CA SER A 5 8.288 -1.011 -4.775 1.00 0.00 C ATOM 56 C SER A 5 6.820 -1.420 -4.681 1.00 0.00 C ATOM 57 O SER A 5 6.058 -0.861 -3.893 1.00 0.00 O ATOM 58 CB SER A 5 9.147 -2.008 -3.996 1.00 0.00 C ATOM 59 OG SER A 5 8.634 -2.139 -2.677 1.00 0.00 O ATOM 0 H SER A 5 8.965 0.374 -3.348 1.00 0.00 H new ATOM 0 HA SER A 5 8.587 -1.014 -5.823 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.146 -2.976 -4.497 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.182 -1.667 -3.964 1.00 0.00 H new ATOM 0 HG SER A 5 9.181 -2.779 -2.175 1.00 0.00 H new ATOM 65 N LEU A 6 6.434 -2.407 -5.484 1.00 0.00 N ATOM 66 CA LEU A 6 5.056 -2.889 -5.484 1.00 0.00 C ATOM 67 C LEU A 6 4.701 -3.500 -4.133 1.00 0.00 C ATOM 68 O LEU A 6 3.529 -3.574 -3.764 1.00 0.00 O ATOM 69 CB LEU A 6 4.873 -3.937 -6.586 1.00 0.00 C ATOM 70 CG LEU A 6 5.809 -5.119 -6.332 1.00 0.00 C ATOM 71 CD1 LEU A 6 5.006 -6.299 -5.785 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.483 -5.527 -7.645 1.00 0.00 C ATOM 0 H LEU A 6 7.051 -2.886 -6.139 1.00 0.00 H new ATOM 0 HA LEU A 6 4.394 -2.044 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.838 -4.278 -6.609 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.085 -3.496 -7.560 1.00 0.00 H new ATOM 0 HG LEU A 6 6.569 -4.830 -5.606 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.674 -7.141 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.525 -6.010 -4.850 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.245 -6.589 -6.510 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.151 -6.370 -7.465 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.722 -5.815 -8.370 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.057 -4.687 -8.036 1.00 0.00 H new ATOM 84 N ARG A 7 5.722 -3.930 -3.398 1.00 0.00 N ATOM 85 CA ARG A 7 5.514 -4.539 -2.089 1.00 0.00 C ATOM 86 C ARG A 7 4.774 -3.581 -1.170 1.00 0.00 C ATOM 87 O ARG A 7 3.932 -3.998 -0.375 1.00 0.00 O ATOM 88 CB ARG A 7 6.860 -4.911 -1.464 1.00 0.00 C ATOM 89 CG ARG A 7 6.624 -5.620 -0.129 1.00 0.00 C ATOM 90 CD ARG A 7 7.955 -6.127 0.425 1.00 0.00 C ATOM 91 NE ARG A 7 8.842 -5.006 0.719 1.00 0.00 N ATOM 92 CZ ARG A 7 10.107 -5.205 1.073 1.00 0.00 C ATOM 93 NH1 ARG A 7 10.578 -6.420 1.161 1.00 0.00 N ATOM 94 NH2 ARG A 7 10.881 -4.186 1.331 1.00 0.00 N ATOM 0 H ARG A 7 6.699 -3.868 -3.686 1.00 0.00 H new ATOM 0 HA ARG A 7 4.914 -5.440 -2.219 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.419 -5.559 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.462 -4.015 -1.311 1.00 0.00 H new ATOM 0 HG2 ARG A 7 6.160 -4.935 0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.934 -6.453 -0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.782 -6.709 1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.427 -6.793 -0.297 1.00 0.00 H new ATOM 0 HE ARG A 7 8.485 -4.053 0.652 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.975 -7.217 0.958 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.549 -6.572 1.433 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.515 -3.237 1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.852 -4.339 1.603 1.00 0.00 H new ATOM 108 N ALA A 8 5.092 -2.300 -1.283 1.00 0.00 N ATOM 109 CA ALA A 8 4.448 -1.289 -0.456 1.00 0.00 C ATOM 110 C ALA A 8 2.939 -1.280 -0.706 1.00 0.00 C ATOM 111 O ALA A 8 2.138 -1.133 0.214 1.00 0.00 O ATOM 112 CB ALA A 8 5.033 0.089 -0.775 1.00 0.00 C ATOM 0 H ALA A 8 5.788 -1.937 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 8 4.629 -1.525 0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.548 0.843 -0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.104 0.085 -0.572 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.864 0.322 -1.826 1.00 0.00 H new ATOM 118 N ARG A 9 2.555 -1.452 -1.954 1.00 0.00 N ATOM 119 CA ARG A 9 1.141 -1.458 -2.305 1.00 0.00 C ATOM 120 C ARG A 9 0.444 -2.669 -1.702 1.00 0.00 C ATOM 121 O ARG A 9 -0.782 -2.781 -1.755 1.00 0.00 O ATOM 122 CB ARG A 9 0.974 -1.457 -3.825 1.00 0.00 C ATOM 123 CG ARG A 9 1.412 -0.100 -4.379 1.00 0.00 C ATOM 124 CD ARG A 9 1.256 -0.090 -5.900 1.00 0.00 C ATOM 125 NE ARG A 9 1.668 1.200 -6.441 1.00 0.00 N ATOM 126 CZ ARG A 9 1.618 1.444 -7.745 1.00 0.00 C ATOM 127 NH1 ARG A 9 1.196 0.520 -8.564 1.00 0.00 N ATOM 128 NH2 ARG A 9 1.988 2.607 -8.208 1.00 0.00 N ATOM 0 H ARG A 9 3.192 -1.589 -2.739 1.00 0.00 H new ATOM 0 HA ARG A 9 0.682 -0.557 -1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.571 -2.254 -4.269 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.065 -1.652 -4.089 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.812 0.695 -3.937 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.450 0.096 -4.109 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.858 -0.886 -6.340 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.218 -0.290 -6.168 1.00 0.00 H new ATOM 0 HE ARG A 9 2.000 1.927 -5.807 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.905 -0.388 -8.202 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.157 0.706 -9.566 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.316 3.330 -7.568 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.949 2.793 -9.210 1.00 0.00 H new ATOM 142 N HIS A 10 1.234 -3.578 -1.136 1.00 0.00 N ATOM 143 CA HIS A 10 0.684 -4.786 -0.528 1.00 0.00 C ATOM 144 C HIS A 10 0.837 -4.762 0.993 1.00 0.00 C ATOM 145 O HIS A 10 -0.129 -4.976 1.729 1.00 0.00 O ATOM 146 CB HIS A 10 1.415 -6.005 -1.079 1.00 0.00 C ATOM 147 CG HIS A 10 0.630 -7.246 -0.754 1.00 0.00 C ATOM 148 ND1 HIS A 10 0.696 -7.861 0.486 1.00 0.00 N ATOM 149 CD2 HIS A 10 -0.248 -7.994 -1.497 1.00 0.00 C ATOM 150 CE1 HIS A 10 -0.120 -8.931 0.452 1.00 0.00 C ATOM 151 NE2 HIS A 10 -0.721 -9.058 -0.734 1.00 0.00 N ATOM 0 H HIS A 10 2.250 -3.502 -1.086 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.378 -4.834 -0.769 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.539 -5.912 -2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.414 -6.070 -0.648 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.530 -7.788 -2.519 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.270 -9.605 1.283 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.384 -9.779 -1.019 1.00 0.00 H new ATOM 160 N THR A 11 2.063 -4.524 1.455 1.00 0.00 N ATOM 161 CA THR A 11 2.348 -4.501 2.890 1.00 0.00 C ATOM 162 C THR A 11 2.237 -3.092 3.463 1.00 0.00 C ATOM 163 O THR A 11 2.234 -2.911 4.681 1.00 0.00 O ATOM 164 CB THR A 11 3.764 -5.022 3.143 1.00 0.00 C ATOM 165 OG1 THR A 11 4.697 -4.185 2.477 1.00 0.00 O ATOM 166 CG2 THR A 11 3.898 -6.454 2.621 1.00 0.00 C ATOM 0 H THR A 11 2.872 -4.345 0.860 1.00 0.00 H new ATOM 0 HA THR A 11 1.612 -5.136 3.382 1.00 0.00 H new ATOM 0 HB THR A 11 3.962 -5.016 4.215 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.465 -4.128 1.526 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.910 -6.816 2.806 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.183 -7.097 3.135 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.697 -6.471 1.550 1.00 0.00 H new ATOM 174 N ILE A 12 2.165 -2.104 2.583 1.00 0.00 N ATOM 175 CA ILE A 12 2.073 -0.709 3.013 1.00 0.00 C ATOM 176 C ILE A 12 0.854 -0.048 2.367 1.00 0.00 C ATOM 177 O ILE A 12 0.971 0.602 1.328 1.00 0.00 O ATOM 178 CB ILE A 12 3.339 0.058 2.600 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.607 -0.697 3.031 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.342 1.441 3.245 1.00 0.00 C ATOM 181 CD1 ILE A 12 4.902 -0.458 4.519 1.00 0.00 C ATOM 0 H ILE A 12 2.168 -2.237 1.572 1.00 0.00 H new ATOM 0 HA ILE A 12 1.974 -0.684 4.098 1.00 0.00 H new ATOM 0 HB ILE A 12 3.336 0.152 1.514 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.481 -1.764 2.847 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.454 -0.368 2.430 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.242 1.979 2.948 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.463 1.997 2.919 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.323 1.337 4.330 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.803 -1.001 4.803 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.050 0.608 4.694 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.062 -0.810 5.118 1.00 0.00 H new ATOM 193 N PRO A 13 -0.305 -0.212 2.952 1.00 0.00 N ATOM 194 CA PRO A 13 -1.575 0.374 2.418 1.00 0.00 C ATOM 195 C PRO A 13 -1.482 1.878 2.267 1.00 0.00 C ATOM 196 O PRO A 13 -2.143 2.473 1.423 1.00 0.00 O ATOM 197 CB PRO A 13 -2.616 0.046 3.486 1.00 0.00 C ATOM 198 CG PRO A 13 -2.054 -1.086 4.266 1.00 0.00 C ATOM 199 CD PRO A 13 -0.536 -0.967 4.190 1.00 0.00 C ATOM 0 HA PRO A 13 -1.810 -0.025 1.431 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.803 0.908 4.127 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.569 -0.227 3.032 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.393 -1.047 5.301 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.387 -2.040 3.857 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.132 -0.446 5.058 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.059 -1.947 4.156 1.00 0.00 H new ATOM 207 N GLN A 14 -0.675 2.497 3.105 1.00 0.00 N ATOM 208 CA GLN A 14 -0.545 3.940 3.061 1.00 0.00 C ATOM 209 C GLN A 14 -0.130 4.380 1.664 1.00 0.00 C ATOM 210 O GLN A 14 -0.446 5.486 1.227 1.00 0.00 O ATOM 211 CB GLN A 14 0.498 4.414 4.074 1.00 0.00 C ATOM 212 CG GLN A 14 -0.028 4.222 5.495 1.00 0.00 C ATOM 213 CD GLN A 14 1.017 4.702 6.496 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.547 5.805 6.359 1.00 0.00 O ATOM 215 NE2 GLN A 14 1.355 3.934 7.495 1.00 0.00 N ATOM 0 H GLN A 14 -0.107 2.033 3.814 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.509 4.382 3.312 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.425 3.856 3.942 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.732 5.465 3.903 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.956 4.778 5.628 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.258 3.171 5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.915 3.021 7.608 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.059 4.247 8.164 1.00 0.00 H new ATOM 224 N CYS A 15 0.555 3.494 0.956 1.00 0.00 N ATOM 225 CA CYS A 15 0.986 3.785 -0.397 1.00 0.00 C ATOM 226 C CYS A 15 -0.228 4.028 -1.281 1.00 0.00 C ATOM 227 O CYS A 15 -0.215 4.913 -2.138 1.00 0.00 O ATOM 228 CB CYS A 15 1.799 2.613 -0.950 1.00 0.00 C ATOM 229 SG CYS A 15 2.470 3.056 -2.572 1.00 0.00 S ATOM 0 H CYS A 15 0.822 2.571 1.298 1.00 0.00 H new ATOM 0 HA CYS A 15 1.610 4.678 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.609 2.363 -0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.169 1.727 -1.035 1.00 0.00 H new ATOM 234 N ARG A 16 -1.274 3.227 -1.084 1.00 0.00 N ATOM 235 CA ARG A 16 -2.474 3.369 -1.894 1.00 0.00 C ATOM 236 C ARG A 16 -3.095 4.750 -1.689 1.00 0.00 C ATOM 237 O ARG A 16 -3.543 5.384 -2.642 1.00 0.00 O ATOM 238 CB ARG A 16 -3.496 2.269 -1.553 1.00 0.00 C ATOM 239 CG ARG A 16 -4.456 2.740 -0.451 1.00 0.00 C ATOM 240 CD ARG A 16 -5.223 1.550 0.116 1.00 0.00 C ATOM 241 NE ARG A 16 -6.151 1.024 -0.878 1.00 0.00 N ATOM 242 CZ ARG A 16 -6.873 -0.062 -0.630 1.00 0.00 C ATOM 243 NH1 ARG A 16 -6.757 -0.674 0.517 1.00 0.00 N ATOM 244 NH2 ARG A 16 -7.700 -0.517 -1.533 1.00 0.00 N ATOM 0 H ARG A 16 -1.312 2.487 -0.383 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.192 3.264 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.062 2.003 -2.446 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.974 1.370 -1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.897 3.234 0.343 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.154 3.474 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.525 0.770 0.420 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.770 1.853 1.009 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.247 1.497 -1.777 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.112 -0.318 1.222 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.312 -1.508 0.708 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.791 -0.038 -2.429 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.255 -1.351 -1.342 1.00 0.00 H new ATOM 258 N LYS A 17 -3.113 5.215 -0.442 1.00 0.00 N ATOM 259 CA LYS A 17 -3.679 6.529 -0.143 1.00 0.00 C ATOM 260 C LYS A 17 -2.845 7.629 -0.787 1.00 0.00 C ATOM 261 O LYS A 17 -3.379 8.597 -1.323 1.00 0.00 O ATOM 262 CB LYS A 17 -3.755 6.748 1.372 1.00 0.00 C ATOM 263 CG LYS A 17 -4.847 5.850 1.960 1.00 0.00 C ATOM 264 CD LYS A 17 -4.930 6.051 3.474 1.00 0.00 C ATOM 265 CE LYS A 17 -6.091 5.227 4.035 1.00 0.00 C ATOM 266 NZ LYS A 17 -5.846 3.776 3.787 1.00 0.00 N ATOM 0 H LYS A 17 -2.749 4.711 0.367 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.688 6.568 -0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.794 6.520 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.972 7.794 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.808 6.083 1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.631 4.806 1.735 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.994 5.748 3.944 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.075 7.107 3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.196 5.410 5.104 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.026 5.533 3.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.464 3.209 4.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.051 3.555 2.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.852 3.551 3.994 1.00 0.00 H new ATOM 280 N PHE A 18 -1.529 7.461 -0.736 1.00 0.00 N ATOM 281 CA PHE A 18 -0.614 8.432 -1.319 1.00 0.00 C ATOM 282 C PHE A 18 -0.848 8.576 -2.821 1.00 0.00 C ATOM 283 O PHE A 18 -0.931 9.691 -3.339 1.00 0.00 O ATOM 284 CB PHE A 18 0.824 8.004 -1.049 1.00 0.00 C ATOM 285 CG PHE A 18 1.746 8.994 -1.700 1.00 0.00 C ATOM 286 CD1 PHE A 18 2.442 8.640 -2.855 1.00 0.00 C ATOM 287 CD2 PHE A 18 1.884 10.275 -1.157 1.00 0.00 C ATOM 288 CE1 PHE A 18 3.283 9.571 -3.472 1.00 0.00 C ATOM 289 CE2 PHE A 18 2.726 11.203 -1.770 1.00 0.00 C ATOM 290 CZ PHE A 18 3.424 10.853 -2.927 1.00 0.00 C ATOM 0 H PHE A 18 -1.073 6.661 -0.297 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.798 9.402 -0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.011 7.961 0.024 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.002 7.004 -1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.332 7.650 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.340 10.546 -0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.823 9.302 -4.368 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.838 12.192 -1.350 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.074 11.572 -3.403 1.00 0.00 H new ATOM 300 N GLY A 19 -0.953 7.446 -3.517 1.00 0.00 N ATOM 301 CA GLY A 19 -1.176 7.468 -4.962 1.00 0.00 C ATOM 302 C GLY A 19 -2.621 7.109 -5.297 1.00 0.00 C ATOM 303 O GLY A 19 -3.135 6.087 -4.848 1.00 0.00 O ATOM 0 H GLY A 19 -0.888 6.513 -3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.943 8.458 -5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.500 6.765 -5.449 1.00 0.00 H new