USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 154 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 7 TYR OH : rot 169:sc= 0.796 USER MOD Set 1.2: A 11 GLN : amide:sc= 2.46 K(o=3.6,f=-8.3!) USER MOD Set 1.3: A 14 GLN : amide:sc= 0.301 K(o=3.6,f=-2.8!) USER MOD Single : A 6 THR OG1 : rot 99:sc= 1.22 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.0202 (180deg=-0.189) USER MOD Single : A 19 ASN : amide:sc= -0.5 X(o=-0.5,f=-0.4) USER MOD Single : A 20 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.111) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.201 3.352 6.059 1.00 10.00 N ATOM 54 CA ILE A 4 1.593 2.085 6.684 1.00 10.00 C ATOM 55 C ILE A 4 2.820 2.235 7.586 1.00 10.00 C ATOM 56 O ILE A 4 2.787 1.891 8.764 1.00 10.00 O ATOM 57 CB ILE A 4 1.800 0.958 5.643 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.065 1.391 4.185 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.563 0.050 5.639 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.331 2.214 3.932 1.00 10.00 C ATOM 0 HA ILE A 4 0.758 1.792 7.320 1.00 10.00 H new ATOM 0 HB ILE A 4 2.714 0.462 5.970 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.113 0.494 3.567 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.208 1.970 3.841 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.699 -0.747 4.908 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.427 -0.385 6.629 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.318 0.636 5.376 1.00 10.00 H new ATOM 0 HD11 ILE A 4 3.403 2.455 2.871 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.287 3.136 4.511 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.206 1.638 4.233 1.00 10.00 H new ATOM 72 N PHE A 5 3.885 2.786 7.011 1.00 10.00 N ATOM 73 CA PHE A 5 5.079 3.227 7.711 1.00 10.00 C ATOM 74 C PHE A 5 5.261 4.704 7.354 1.00 10.00 C ATOM 75 O PHE A 5 6.353 5.164 7.020 1.00 10.00 O ATOM 76 CB PHE A 5 6.272 2.344 7.313 1.00 10.00 C ATOM 77 CG PHE A 5 5.965 0.858 7.258 1.00 10.00 C ATOM 78 CD1 PHE A 5 5.465 0.202 8.399 1.00 10.00 C ATOM 79 CD2 PHE A 5 6.096 0.144 6.050 1.00 10.00 C ATOM 80 CE1 PHE A 5 5.087 -1.151 8.329 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.724 -1.209 5.982 1.00 10.00 C ATOM 82 CZ PHE A 5 5.216 -1.855 7.121 1.00 10.00 C ATOM 0 H PHE A 5 3.938 2.942 6.004 1.00 10.00 H new ATOM 0 HA PHE A 5 4.998 3.130 8.794 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.634 2.664 6.336 1.00 10.00 H new ATOM 0 HB3 PHE A 5 7.082 2.509 8.023 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.371 0.739 9.331 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.484 0.639 5.172 1.00 10.00 H new ATOM 0 HE1 PHE A 5 4.697 -1.649 9.205 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.829 -1.752 5.054 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.925 -2.894 7.068 1.00 10.00 H new ATOM 92 N THR A 6 4.139 5.429 7.322 1.00 10.00 N ATOM 93 CA THR A 6 4.082 6.860 7.033 1.00 10.00 C ATOM 94 C THR A 6 4.597 7.202 5.623 1.00 10.00 C ATOM 95 O THR A 6 4.828 8.365 5.310 1.00 10.00 O ATOM 96 CB THR A 6 4.839 7.640 8.127 1.00 10.00 C ATOM 97 OG1 THR A 6 4.655 7.035 9.394 1.00 10.00 O ATOM 98 CG2 THR A 6 4.332 9.080 8.240 1.00 10.00 C ATOM 0 H THR A 6 3.221 5.023 7.502 1.00 10.00 H new ATOM 0 HA THR A 6 3.035 7.165 7.043 1.00 10.00 H new ATOM 0 HB THR A 6 5.891 7.632 7.841 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.432 6.477 9.606 1.00 10.00 H new ATOM 0 HG21 THR A 6 4.887 9.601 9.020 1.00 10.00 H new ATOM 0 HG22 THR A 6 4.476 9.592 7.289 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.271 9.074 8.492 1.00 10.00 H new ATOM 106 N TYR A 7 4.797 6.189 4.774 1.00 10.00 N ATOM 107 CA TYR A 7 5.484 6.232 3.487 1.00 10.00 C ATOM 108 C TYR A 7 6.971 6.558 3.654 1.00 10.00 C ATOM 109 O TYR A 7 7.830 5.790 3.230 1.00 10.00 O ATOM 110 CB TYR A 7 4.782 7.142 2.472 1.00 10.00 C ATOM 111 CG TYR A 7 5.460 7.119 1.118 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.245 6.032 0.253 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.467 8.057 0.825 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.047 5.868 -0.888 1.00 10.00 C ATOM 115 CE2 TYR A 7 7.272 7.892 -0.314 1.00 10.00 C ATOM 116 CZ TYR A 7 7.073 6.787 -1.160 1.00 10.00 C ATOM 117 OH TYR A 7 7.927 6.568 -2.200 1.00 10.00 O ATOM 0 H TYR A 7 4.457 5.251 4.987 1.00 10.00 H new ATOM 0 HA TYR A 7 5.429 5.230 3.063 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.744 6.828 2.362 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.767 8.164 2.852 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.461 5.321 0.467 1.00 10.00 H new ATOM 0 HD2 TYR A 7 6.621 8.905 1.476 1.00 10.00 H new ATOM 0 HE1 TYR A 7 5.875 5.036 -1.555 1.00 10.00 H new ATOM 0 HE2 TYR A 7 8.043 8.613 -0.540 1.00 10.00 H new ATOM 0 HH TYR A 7 8.458 7.375 -2.363 1.00 10.00 H new ATOM 127 N GLY A 8 7.272 7.691 4.283 1.00 10.00 N ATOM 128 CA GLY A 8 8.616 8.200 4.510 1.00 10.00 C ATOM 129 C GLY A 8 9.581 7.117 4.992 1.00 10.00 C ATOM 130 O GLY A 8 10.678 6.987 4.455 1.00 10.00 O ATOM 0 H GLY A 8 6.552 8.304 4.664 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.996 8.635 3.586 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.577 9.001 5.248 1.00 10.00 H new ATOM 134 N GLU A 9 9.179 6.322 5.988 1.00 10.00 N ATOM 135 CA GLU A 9 10.035 5.277 6.536 1.00 10.00 C ATOM 136 C GLU A 9 10.308 4.207 5.473 1.00 10.00 C ATOM 137 O GLU A 9 11.419 3.691 5.367 1.00 10.00 O ATOM 138 CB GLU A 9 9.372 4.643 7.764 1.00 10.00 C ATOM 139 CG GLU A 9 8.940 5.656 8.839 1.00 10.00 C ATOM 140 CD GLU A 9 8.018 5.000 9.862 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.496 4.058 10.530 1.00 10.00 O ATOM 142 OE2 GLU A 9 6.847 5.438 9.943 1.00 10.00 O ATOM 0 H GLU A 9 8.262 6.386 6.430 1.00 10.00 H new ATOM 0 HA GLU A 9 10.983 5.722 6.838 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.498 4.078 7.440 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.065 3.930 8.210 1.00 10.00 H new ATOM 0 HG2 GLU A 9 9.820 6.058 9.341 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.429 6.497 8.369 1.00 10.00 H new ATOM 149 N LEU A 10 9.287 3.867 4.680 1.00 10.00 N ATOM 150 CA LEU A 10 9.405 2.879 3.619 1.00 10.00 C ATOM 151 C LEU A 10 10.368 3.408 2.559 1.00 10.00 C ATOM 152 O LEU A 10 11.284 2.704 2.138 1.00 10.00 O ATOM 153 CB LEU A 10 8.002 2.555 3.071 1.00 10.00 C ATOM 154 CG LEU A 10 7.892 1.382 2.080 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.217 1.802 0.642 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.725 0.162 2.489 1.00 10.00 C ATOM 0 H LEU A 10 8.355 4.274 4.761 1.00 10.00 H new ATOM 0 HA LEU A 10 9.820 1.941 3.988 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.348 2.346 3.917 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.615 3.449 2.582 1.00 10.00 H new ATOM 0 HG LEU A 10 6.846 1.078 2.115 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.125 0.940 -0.018 1.00 10.00 H new ATOM 0 HD12 LEU A 10 7.521 2.578 0.324 1.00 10.00 H new ATOM 0 HD13 LEU A 10 9.236 2.187 0.597 1.00 10.00 H new ATOM 0 HD21 LEU A 10 8.602 -0.628 1.748 1.00 10.00 H new ATOM 0 HD22 LEU A 10 9.776 0.443 2.549 1.00 10.00 H new ATOM 0 HD23 LEU A 10 8.390 -0.198 3.462 1.00 10.00 H new ATOM 168 N GLN A 11 10.196 4.665 2.141 1.00 10.00 N ATOM 169 CA GLN A 11 11.098 5.264 1.171 1.00 10.00 C ATOM 170 C GLN A 11 12.521 5.350 1.730 1.00 10.00 C ATOM 171 O GLN A 11 13.477 5.089 1.010 1.00 10.00 O ATOM 172 CB GLN A 11 10.560 6.621 0.693 1.00 10.00 C ATOM 173 CG GLN A 11 11.396 7.226 -0.450 1.00 10.00 C ATOM 174 CD GLN A 11 11.663 6.219 -1.568 1.00 10.00 C ATOM 175 OE1 GLN A 11 12.810 5.901 -1.871 1.00 10.00 O ATOM 176 NE2 GLN A 11 10.609 5.666 -2.156 1.00 10.00 N ATOM 0 H GLN A 11 9.445 5.278 2.459 1.00 10.00 H new ATOM 0 HA GLN A 11 11.149 4.621 0.292 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.530 6.501 0.359 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.544 7.316 1.532 1.00 10.00 H new ATOM 0 HG2 GLN A 11 10.875 8.091 -0.860 1.00 10.00 H new ATOM 0 HG3 GLN A 11 12.345 7.585 -0.052 1.00 10.00 H new ATOM 0 HE21 GLN A 11 9.667 5.949 -1.885 1.00 10.00 H new ATOM 0 HE22 GLN A 11 10.741 4.958 -2.879 1.00 10.00 H new ATOM 185 N ARG A 12 12.677 5.687 3.011 1.00 10.00 N ATOM 186 CA ARG A 12 13.973 5.668 3.675 1.00 10.00 C ATOM 187 C ARG A 12 14.588 4.265 3.601 1.00 10.00 C ATOM 188 O ARG A 12 15.760 4.119 3.259 1.00 10.00 O ATOM 189 CB ARG A 12 13.813 6.164 5.118 1.00 10.00 C ATOM 190 CG ARG A 12 15.147 6.198 5.874 1.00 10.00 C ATOM 191 CD ARG A 12 14.977 6.842 7.257 1.00 10.00 C ATOM 192 NE ARG A 12 13.865 6.254 8.021 1.00 10.00 N ATOM 193 CZ ARG A 12 13.860 5.037 8.587 1.00 10.00 C ATOM 194 NH1 ARG A 12 14.934 4.246 8.506 1.00 10.00 N ATOM 195 NH2 ARG A 12 12.768 4.621 9.237 1.00 10.00 N ATOM 0 H ARG A 12 11.907 5.980 3.613 1.00 10.00 H new ATOM 0 HA ARG A 12 14.663 6.341 3.167 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.377 7.163 5.110 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.115 5.516 5.647 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.532 5.184 5.985 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.883 6.757 5.296 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.902 6.729 7.823 1.00 10.00 H new ATOM 0 HD3 ARG A 12 14.805 7.912 7.137 1.00 10.00 H new ATOM 0 HE ARG A 12 13.024 6.821 8.130 1.00 10.00 H new ATOM 0 HH11 ARG A 12 15.767 4.566 8.011 1.00 10.00 H new ATOM 0 HH12 ARG A 12 14.921 3.323 8.939 1.00 10.00 H new ATOM 0 HH21 ARG A 12 11.950 5.227 9.299 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.753 3.698 9.671 1.00 10.00 H new ATOM 209 N MET A 13 13.805 3.226 3.902 1.00 10.00 N ATOM 210 CA MET A 13 14.251 1.844 3.780 1.00 10.00 C ATOM 211 C MET A 13 14.710 1.553 2.344 1.00 10.00 C ATOM 212 O MET A 13 15.823 1.067 2.139 1.00 10.00 O ATOM 213 CB MET A 13 13.142 0.911 4.293 1.00 10.00 C ATOM 214 CG MET A 13 13.524 -0.573 4.294 1.00 10.00 C ATOM 215 SD MET A 13 13.314 -1.430 2.711 1.00 10.00 S ATOM 216 CE MET A 13 13.726 -3.113 3.218 1.00 10.00 C ATOM 0 H MET A 13 12.846 3.323 4.236 1.00 10.00 H new ATOM 0 HA MET A 13 15.127 1.661 4.403 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.873 1.207 5.307 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.254 1.046 3.676 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.566 -0.662 4.601 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.925 -1.085 5.047 1.00 10.00 H new ATOM 0 HE1 MET A 13 13.648 -3.781 2.360 1.00 10.00 H new ATOM 0 HE2 MET A 13 14.745 -3.137 3.605 1.00 10.00 H new ATOM 0 HE3 MET A 13 13.034 -3.438 3.995 1.00 10.00 H new ATOM 226 N GLN A 14 13.890 1.890 1.342 1.00 10.00 N ATOM 227 CA GLN A 14 14.288 1.755 -0.056 1.00 10.00 C ATOM 228 C GLN A 14 15.610 2.483 -0.319 1.00 10.00 C ATOM 229 O GLN A 14 16.514 1.915 -0.923 1.00 10.00 O ATOM 230 CB GLN A 14 13.205 2.273 -1.007 1.00 10.00 C ATOM 231 CG GLN A 14 11.946 1.401 -1.016 1.00 10.00 C ATOM 232 CD GLN A 14 10.916 1.903 -2.027 1.00 10.00 C ATOM 233 OE1 GLN A 14 11.065 2.966 -2.627 1.00 10.00 O ATOM 234 NE2 GLN A 14 9.854 1.133 -2.240 1.00 10.00 N ATOM 0 H GLN A 14 12.948 2.258 1.477 1.00 10.00 H new ATOM 0 HA GLN A 14 14.425 0.691 -0.250 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.934 3.289 -0.720 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.611 2.324 -2.017 1.00 10.00 H new ATOM 0 HG2 GLN A 14 12.218 0.373 -1.254 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.503 1.391 -0.020 1.00 10.00 H new ATOM 0 HE21 GLN A 14 9.750 0.255 -1.731 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.143 1.420 -2.912 1.00 10.00 H new ATOM 243 N GLU A 15 15.734 3.729 0.139 1.00 10.00 N ATOM 244 CA GLU A 15 16.943 4.521 -0.018 1.00 10.00 C ATOM 245 C GLU A 15 18.143 3.780 0.570 1.00 10.00 C ATOM 246 O GLU A 15 19.171 3.661 -0.091 1.00 10.00 O ATOM 247 CB GLU A 15 16.740 5.909 0.603 1.00 10.00 C ATOM 248 CG GLU A 15 17.896 6.858 0.269 1.00 10.00 C ATOM 249 CD GLU A 15 17.604 8.267 0.771 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.677 8.457 2.005 1.00 10.00 O ATOM 251 OE2 GLU A 15 17.296 9.122 -0.087 1.00 10.00 O ATOM 0 H GLU A 15 14.987 4.217 0.634 1.00 10.00 H new ATOM 0 HA GLU A 15 17.154 4.668 -1.077 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.804 6.335 0.242 1.00 10.00 H new ATOM 0 HB3 GLU A 15 16.650 5.813 1.685 1.00 10.00 H new ATOM 0 HG2 GLU A 15 18.817 6.490 0.722 1.00 10.00 H new ATOM 0 HG3 GLU A 15 18.056 6.877 -0.809 1.00 10.00 H new ATOM 258 N LYS A 16 18.009 3.251 1.786 1.00 10.00 N ATOM 259 CA LYS A 16 19.042 2.444 2.418 1.00 10.00 C ATOM 260 C LYS A 16 19.436 1.284 1.495 1.00 10.00 C ATOM 261 O LYS A 16 20.623 1.092 1.221 1.00 10.00 O ATOM 262 CB LYS A 16 18.556 1.998 3.807 1.00 10.00 C ATOM 263 CG LYS A 16 19.634 1.369 4.703 1.00 10.00 C ATOM 264 CD LYS A 16 19.836 -0.131 4.429 1.00 10.00 C ATOM 265 CE LYS A 16 20.784 -0.770 5.451 1.00 10.00 C ATOM 266 NZ LYS A 16 20.210 -0.791 6.809 1.00 10.00 N ATOM 0 H LYS A 16 17.175 3.373 2.360 1.00 10.00 H new ATOM 0 HA LYS A 16 19.951 3.025 2.575 1.00 10.00 H new ATOM 0 HB2 LYS A 16 18.136 2.862 4.322 1.00 10.00 H new ATOM 0 HB3 LYS A 16 17.747 1.279 3.678 1.00 10.00 H new ATOM 0 HG2 LYS A 16 20.578 1.892 4.550 1.00 10.00 H new ATOM 0 HG3 LYS A 16 19.358 1.509 5.748 1.00 10.00 H new ATOM 0 HD2 LYS A 16 18.872 -0.640 4.458 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.238 -0.267 3.425 1.00 10.00 H new ATOM 0 HE2 LYS A 16 21.016 -1.789 5.141 1.00 10.00 H new ATOM 0 HE3 LYS A 16 21.725 -0.219 5.465 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.756 -1.444 7.407 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 20.248 0.165 7.217 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 19.221 -1.109 6.763 1.00 10.00 H new ATOM 280 N GLU A 17 18.454 0.525 0.996 1.00 10.00 N ATOM 281 CA GLU A 17 18.723 -0.555 0.049 1.00 10.00 C ATOM 282 C GLU A 17 19.503 -0.040 -1.165 1.00 10.00 C ATOM 283 O GLU A 17 20.540 -0.604 -1.509 1.00 10.00 O ATOM 284 CB GLU A 17 17.430 -1.250 -0.399 1.00 10.00 C ATOM 285 CG GLU A 17 16.720 -1.978 0.747 1.00 10.00 C ATOM 286 CD GLU A 17 15.483 -2.714 0.241 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.611 -2.032 -0.341 1.00 10.00 O ATOM 288 OE2 GLU A 17 15.434 -3.947 0.438 1.00 10.00 O ATOM 0 H GLU A 17 17.469 0.641 1.234 1.00 10.00 H new ATOM 0 HA GLU A 17 19.336 -1.293 0.566 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.754 -0.509 -0.827 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.662 -1.964 -1.189 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.405 -2.687 1.212 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.432 -1.261 1.516 1.00 10.00 H new ATOM 295 N ARG A 18 19.019 1.023 -1.815 1.00 10.00 N ATOM 296 CA ARG A 18 19.686 1.613 -2.970 1.00 10.00 C ATOM 297 C ARG A 18 21.136 1.961 -2.629 1.00 10.00 C ATOM 298 O ARG A 18 22.047 1.592 -3.364 1.00 10.00 O ATOM 299 CB ARG A 18 18.935 2.854 -3.478 1.00 10.00 C ATOM 300 CG ARG A 18 17.582 2.507 -4.116 1.00 10.00 C ATOM 301 CD ARG A 18 16.982 3.721 -4.839 1.00 10.00 C ATOM 302 NE ARG A 18 16.737 4.851 -3.929 1.00 10.00 N ATOM 303 CZ ARG A 18 15.575 5.131 -3.317 1.00 10.00 C ATOM 304 NH1 ARG A 18 14.524 4.314 -3.400 1.00 10.00 N ATOM 305 NH2 ARG A 18 15.445 6.250 -2.599 1.00 10.00 N ATOM 0 H ARG A 18 18.154 1.495 -1.552 1.00 10.00 H new ATOM 0 HA ARG A 18 19.684 0.874 -3.772 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.775 3.542 -2.648 1.00 10.00 H new ATOM 0 HB3 ARG A 18 19.554 3.375 -4.209 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.710 1.686 -4.822 1.00 10.00 H new ATOM 0 HG3 ARG A 18 16.892 2.161 -3.346 1.00 10.00 H new ATOM 0 HD2 ARG A 18 17.658 4.038 -5.634 1.00 10.00 H new ATOM 0 HD3 ARG A 18 16.045 3.431 -5.314 1.00 10.00 H new ATOM 0 HE ARG A 18 17.520 5.478 -3.747 1.00 10.00 H new ATOM 0 HH11 ARG A 18 14.591 3.451 -3.939 1.00 10.00 H new ATOM 0 HH12 ARG A 18 13.654 4.553 -2.924 1.00 10.00 H new ATOM 0 HH21 ARG A 18 16.230 6.896 -2.514 1.00 10.00 H new ATOM 0 HH22 ARG A 18 14.561 6.459 -2.136 1.00 10.00 H new ATOM 319 N ASN A 19 21.350 2.656 -1.509 1.00 10.00 N ATOM 320 CA ASN A 19 22.671 3.074 -1.056 1.00 10.00 C ATOM 321 C ASN A 19 23.590 1.864 -0.905 1.00 10.00 C ATOM 322 O ASN A 19 24.706 1.872 -1.416 1.00 10.00 O ATOM 323 CB ASN A 19 22.593 3.849 0.271 1.00 10.00 C ATOM 324 CG ASN A 19 21.779 5.144 0.229 1.00 10.00 C ATOM 325 OD1 ASN A 19 21.250 5.570 1.251 1.00 10.00 O ATOM 326 ND2 ASN A 19 21.677 5.805 -0.922 1.00 10.00 N ATOM 0 H ASN A 19 20.597 2.946 -0.885 1.00 10.00 H new ATOM 0 HA ASN A 19 23.083 3.743 -1.812 1.00 10.00 H new ATOM 0 HB2 ASN A 19 22.163 3.195 1.029 1.00 10.00 H new ATOM 0 HB3 ASN A 19 23.607 4.088 0.593 1.00 10.00 H new ATOM 0 HD21 ASN A 19 21.153 6.679 -0.963 1.00 10.00 H new ATOM 0 HD22 ASN A 19 22.123 5.437 -1.763 1.00 10.00 H new ATOM 333 N LYS A 20 23.131 0.819 -0.210 1.00 10.00 N ATOM 334 CA LYS A 20 23.915 -0.404 -0.072 1.00 10.00 C ATOM 335 C LYS A 20 24.161 -1.061 -1.434 1.00 10.00 C ATOM 336 O LYS A 20 25.244 -1.591 -1.672 1.00 10.00 O ATOM 337 CB LYS A 20 23.242 -1.368 0.914 1.00 10.00 C ATOM 338 CG LYS A 20 23.235 -0.854 2.362 1.00 10.00 C ATOM 339 CD LYS A 20 24.657 -0.674 2.920 1.00 10.00 C ATOM 340 CE LYS A 20 24.671 -0.443 4.435 1.00 10.00 C ATOM 341 NZ LYS A 20 24.281 -1.653 5.182 1.00 10.00 N ATOM 0 H LYS A 20 22.227 0.798 0.261 1.00 10.00 H new ATOM 0 HA LYS A 20 24.891 -0.142 0.336 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.215 -1.545 0.594 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.756 -2.328 0.880 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.706 0.098 2.406 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.685 -1.553 2.992 1.00 10.00 H new ATOM 0 HD2 LYS A 20 25.250 -1.558 2.686 1.00 10.00 H new ATOM 0 HD3 LYS A 20 25.134 0.171 2.423 1.00 10.00 H new ATOM 0 HE2 LYS A 20 25.668 -0.131 4.745 1.00 10.00 H new ATOM 0 HE3 LYS A 20 23.991 0.372 4.684 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.486 -1.430 5.814 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 23.994 -2.396 4.514 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 25.088 -1.988 5.746 1.00 10.00 H new ATOM 355 N GLY A 21 23.173 -1.020 -2.329 1.00 10.00 N ATOM 356 CA GLY A 21 23.319 -1.481 -3.701 1.00 10.00 C ATOM 357 C GLY A 21 24.464 -0.754 -4.409 1.00 10.00 C ATOM 358 O GLY A 21 25.323 -1.391 -5.016 1.00 10.00 O ATOM 0 H GLY A 21 22.242 -0.662 -2.115 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.506 -2.555 -3.709 1.00 10.00 H new ATOM 0 HA3 GLY A 21 22.389 -1.316 -4.244 1.00 10.00 H new