USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 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 -39:sc= 0.695 USER MOD Set 1.2: A 11 GLN : amide:sc= 0.805 K(o=2.3,f=-2.2) USER MOD Set 1.3: A 14 GLN : amide:sc= 0.804 K(o=2.3,f=0.4) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0592 USER MOD Single : A 13 MET CE :methyl 177:sc= 0 (180deg=-0.00787) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0486! X(o=-0.049!,f=-0.054) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.259 2.886 6.037 1.00 10.00 N ATOM 54 CA ILE A 4 1.494 1.486 6.387 1.00 10.00 C ATOM 55 C ILE A 4 2.276 1.403 7.697 1.00 10.00 C ATOM 56 O ILE A 4 1.743 1.022 8.735 1.00 10.00 O ATOM 57 CB ILE A 4 2.144 0.674 5.236 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.786 1.474 4.083 1.00 10.00 C ATOM 59 CG2 ILE A 4 1.081 -0.248 4.624 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.015 2.305 4.469 1.00 10.00 C ATOM 0 HA ILE A 4 0.526 1.009 6.543 1.00 10.00 H new ATOM 0 HB ILE A 4 2.971 0.150 5.716 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.071 0.778 3.294 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.034 2.141 3.662 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.524 -0.826 3.813 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.704 -0.927 5.389 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.259 0.353 4.235 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.391 2.829 3.590 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.738 3.031 5.233 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.791 1.647 4.859 1.00 10.00 H new ATOM 72 N PHE A 5 3.541 1.805 7.637 1.00 10.00 N ATOM 73 CA PHE A 5 4.398 2.026 8.793 1.00 10.00 C ATOM 74 C PHE A 5 4.718 3.521 8.882 1.00 10.00 C ATOM 75 O PHE A 5 5.654 3.907 9.576 1.00 10.00 O ATOM 76 CB PHE A 5 5.689 1.206 8.638 1.00 10.00 C ATOM 77 CG PHE A 5 5.514 -0.187 8.057 1.00 10.00 C ATOM 78 CD1 PHE A 5 4.532 -1.053 8.576 1.00 10.00 C ATOM 79 CD2 PHE A 5 6.296 -0.600 6.961 1.00 10.00 C ATOM 80 CE1 PHE A 5 4.317 -2.312 7.988 1.00 10.00 C ATOM 81 CE2 PHE A 5 6.085 -1.861 6.378 1.00 10.00 C ATOM 82 CZ PHE A 5 5.092 -2.716 6.887 1.00 10.00 C ATOM 0 H PHE A 5 4.012 1.992 6.752 1.00 10.00 H new ATOM 0 HA PHE A 5 3.896 1.708 9.707 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.378 1.762 8.002 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.161 1.116 9.616 1.00 10.00 H new ATOM 0 HD1 PHE A 5 3.942 -0.749 9.428 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.060 0.054 6.568 1.00 10.00 H new ATOM 0 HE1 PHE A 5 3.556 -2.969 8.382 1.00 10.00 H new ATOM 0 HE2 PHE A 5 6.687 -2.174 5.537 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.925 -3.682 6.433 1.00 10.00 H new ATOM 92 N THR A 6 3.942 4.354 8.176 1.00 10.00 N ATOM 93 CA THR A 6 4.201 5.767 7.905 1.00 10.00 C ATOM 94 C THR A 6 5.073 5.841 6.649 1.00 10.00 C ATOM 95 O THR A 6 6.280 5.618 6.716 1.00 10.00 O ATOM 96 CB THR A 6 4.828 6.532 9.088 1.00 10.00 C ATOM 97 OG1 THR A 6 4.223 6.145 10.301 1.00 10.00 O ATOM 98 CG2 THR A 6 4.644 8.041 8.907 1.00 10.00 C ATOM 0 H THR A 6 3.068 4.038 7.756 1.00 10.00 H new ATOM 0 HA THR A 6 3.247 6.271 7.747 1.00 10.00 H new ATOM 0 HB THR A 6 5.891 6.293 9.116 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.633 6.638 11.043 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.092 8.566 9.751 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.128 8.358 7.983 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.580 8.275 8.858 1.00 10.00 H new ATOM 106 N TYR A 7 4.449 6.127 5.500 1.00 10.00 N ATOM 107 CA TYR A 7 5.048 6.080 4.168 1.00 10.00 C ATOM 108 C TYR A 7 6.515 6.515 4.134 1.00 10.00 C ATOM 109 O TYR A 7 7.365 5.813 3.589 1.00 10.00 O ATOM 110 CB TYR A 7 4.212 6.946 3.222 1.00 10.00 C ATOM 111 CG TYR A 7 4.555 6.780 1.759 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.436 5.517 1.151 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.002 7.883 1.007 1.00 10.00 C ATOM 114 CE1 TYR A 7 4.826 5.344 -0.187 1.00 10.00 C ATOM 115 CE2 TYR A 7 5.339 7.717 -0.347 1.00 10.00 C ATOM 116 CZ TYR A 7 5.278 6.443 -0.934 1.00 10.00 C ATOM 117 OH TYR A 7 5.818 6.246 -2.168 1.00 10.00 O ATOM 0 H TYR A 7 3.469 6.410 5.476 1.00 10.00 H new ATOM 0 HA TYR A 7 5.045 5.038 3.847 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.158 6.707 3.365 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.342 7.993 3.497 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.045 4.681 1.713 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.086 8.855 1.470 1.00 10.00 H new ATOM 0 HE1 TYR A 7 4.778 4.365 -0.641 1.00 10.00 H new ATOM 0 HE2 TYR A 7 5.645 8.569 -0.936 1.00 10.00 H new ATOM 0 HH TYR A 7 6.372 5.438 -2.157 1.00 10.00 H new ATOM 127 N GLY A 8 6.794 7.672 4.738 1.00 10.00 N ATOM 128 CA GLY A 8 8.127 8.240 4.865 1.00 10.00 C ATOM 129 C GLY A 8 9.194 7.192 5.192 1.00 10.00 C ATOM 130 O GLY A 8 10.191 7.092 4.477 1.00 10.00 O ATOM 0 H GLY A 8 6.072 8.253 5.164 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.392 8.743 3.935 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.120 8.999 5.647 1.00 10.00 H new ATOM 134 N GLU A 9 8.999 6.399 6.254 1.00 10.00 N ATOM 135 CA GLU A 9 10.030 5.444 6.631 1.00 10.00 C ATOM 136 C GLU A 9 10.154 4.329 5.596 1.00 10.00 C ATOM 137 O GLU A 9 11.261 3.876 5.335 1.00 10.00 O ATOM 138 CB GLU A 9 9.883 4.916 8.065 1.00 10.00 C ATOM 139 CG GLU A 9 8.549 4.236 8.378 1.00 10.00 C ATOM 140 CD GLU A 9 8.647 3.416 9.660 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.789 4.049 10.728 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.605 2.173 9.542 1.00 10.00 O ATOM 0 H GLU A 9 8.167 6.402 6.844 1.00 10.00 H new ATOM 0 HA GLU A 9 10.974 5.990 6.635 1.00 10.00 H new ATOM 0 HB2 GLU A 9 10.688 4.206 8.258 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.019 5.748 8.756 1.00 10.00 H new ATOM 0 HG2 GLU A 9 7.767 4.989 8.481 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.262 3.590 7.549 1.00 10.00 H new ATOM 149 N LEU A 10 9.050 3.902 4.973 1.00 10.00 N ATOM 150 CA LEU A 10 9.118 2.887 3.928 1.00 10.00 C ATOM 151 C LEU A 10 9.904 3.430 2.729 1.00 10.00 C ATOM 152 O LEU A 10 10.697 2.716 2.112 1.00 10.00 O ATOM 153 CB LEU A 10 7.707 2.419 3.537 1.00 10.00 C ATOM 154 CG LEU A 10 7.710 1.267 2.514 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.385 0.002 3.059 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.273 0.927 2.106 1.00 10.00 C ATOM 0 H LEU A 10 8.110 4.242 5.175 1.00 10.00 H new ATOM 0 HA LEU A 10 9.648 2.012 4.303 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.176 2.098 4.434 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.154 3.262 3.123 1.00 10.00 H new ATOM 0 HG LEU A 10 8.282 1.609 1.652 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.361 -0.779 2.299 1.00 10.00 H new ATOM 0 HD12 LEU A 10 9.420 0.225 3.318 1.00 10.00 H new ATOM 0 HD13 LEU A 10 7.854 -0.339 3.948 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.283 0.112 1.383 1.00 10.00 H new ATOM 0 HD22 LEU A 10 5.707 0.624 2.987 1.00 10.00 H new ATOM 0 HD23 LEU A 10 5.805 1.804 1.658 1.00 10.00 H new ATOM 168 N GLN A 11 9.695 4.701 2.383 1.00 10.00 N ATOM 169 CA GLN A 11 10.506 5.356 1.367 1.00 10.00 C ATOM 170 C GLN A 11 11.975 5.380 1.789 1.00 10.00 C ATOM 171 O GLN A 11 12.834 4.969 1.017 1.00 10.00 O ATOM 172 CB GLN A 11 9.948 6.741 1.024 1.00 10.00 C ATOM 173 CG GLN A 11 8.582 6.641 0.327 1.00 10.00 C ATOM 174 CD GLN A 11 8.627 5.809 -0.956 1.00 10.00 C ATOM 175 OE1 GLN A 11 7.888 4.838 -1.111 1.00 10.00 O ATOM 176 NE2 GLN A 11 9.500 6.169 -1.891 1.00 10.00 N ATOM 0 H GLN A 11 8.972 5.292 2.793 1.00 10.00 H new ATOM 0 HA GLN A 11 10.457 4.778 0.444 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.850 7.331 1.935 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.650 7.267 0.377 1.00 10.00 H new ATOM 0 HG2 GLN A 11 7.860 6.200 1.015 1.00 10.00 H new ATOM 0 HG3 GLN A 11 8.226 7.644 0.091 1.00 10.00 H new ATOM 0 HE21 GLN A 11 10.103 6.978 -1.741 1.00 10.00 H new ATOM 0 HE22 GLN A 11 9.567 5.636 -2.758 1.00 10.00 H new ATOM 185 N ARG A 12 12.284 5.802 3.015 1.00 10.00 N ATOM 186 CA ARG A 12 13.668 5.809 3.477 1.00 10.00 C ATOM 187 C ARG A 12 14.293 4.410 3.469 1.00 10.00 C ATOM 188 O ARG A 12 15.451 4.264 3.087 1.00 10.00 O ATOM 189 CB ARG A 12 13.784 6.495 4.838 1.00 10.00 C ATOM 190 CG ARG A 12 13.556 7.998 4.649 1.00 10.00 C ATOM 191 CD ARG A 12 13.749 8.761 5.964 1.00 10.00 C ATOM 192 NE ARG A 12 12.745 8.390 6.973 1.00 10.00 N ATOM 193 CZ ARG A 12 11.525 8.937 7.085 1.00 10.00 C ATOM 194 NH1 ARG A 12 11.081 9.802 6.168 1.00 10.00 N ATOM 195 NH2 ARG A 12 10.754 8.612 8.128 1.00 10.00 N ATOM 0 H ARG A 12 11.604 6.139 3.696 1.00 10.00 H new ATOM 0 HA ARG A 12 14.249 6.396 2.766 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.050 6.085 5.532 1.00 10.00 H new ATOM 0 HB3 ARG A 12 14.768 6.313 5.271 1.00 10.00 H new ATOM 0 HG2 ARG A 12 14.248 8.381 3.899 1.00 10.00 H new ATOM 0 HG3 ARG A 12 12.548 8.170 4.271 1.00 10.00 H new ATOM 0 HD2 ARG A 12 14.746 8.561 6.355 1.00 10.00 H new ATOM 0 HD3 ARG A 12 13.691 9.832 5.773 1.00 10.00 H new ATOM 0 HE ARG A 12 12.996 7.660 7.640 1.00 10.00 H new ATOM 0 HH11 ARG A 12 11.671 10.052 5.374 1.00 10.00 H new ATOM 0 HH12 ARG A 12 10.152 10.213 6.262 1.00 10.00 H new ATOM 0 HH21 ARG A 12 11.095 7.954 8.829 1.00 10.00 H new ATOM 0 HH22 ARG A 12 9.825 9.022 8.223 1.00 10.00 H new ATOM 209 N MET A 13 13.542 3.378 3.855 1.00 10.00 N ATOM 210 CA MET A 13 13.993 1.995 3.772 1.00 10.00 C ATOM 211 C MET A 13 14.354 1.653 2.325 1.00 10.00 C ATOM 212 O MET A 13 15.450 1.161 2.064 1.00 10.00 O ATOM 213 CB MET A 13 12.912 1.054 4.324 1.00 10.00 C ATOM 214 CG MET A 13 12.794 1.159 5.851 1.00 10.00 C ATOM 215 SD MET A 13 11.223 0.587 6.554 1.00 10.00 S ATOM 216 CE MET A 13 11.226 -1.138 6.017 1.00 10.00 C ATOM 0 H MET A 13 12.601 3.482 4.235 1.00 10.00 H new ATOM 0 HA MET A 13 14.888 1.865 4.381 1.00 10.00 H new ATOM 0 HB2 MET A 13 11.952 1.295 3.867 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.148 0.027 4.047 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.604 0.585 6.301 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.943 2.200 6.139 1.00 10.00 H new ATOM 0 HE1 MET A 13 10.347 -1.645 6.416 1.00 10.00 H new ATOM 0 HE2 MET A 13 11.206 -1.180 4.928 1.00 10.00 H new ATOM 0 HE3 MET A 13 12.127 -1.631 6.383 1.00 10.00 H new ATOM 226 N GLN A 14 13.454 1.939 1.378 1.00 10.00 N ATOM 227 CA GLN A 14 13.747 1.750 -0.040 1.00 10.00 C ATOM 228 C GLN A 14 15.009 2.521 -0.447 1.00 10.00 C ATOM 229 O GLN A 14 15.880 1.961 -1.108 1.00 10.00 O ATOM 230 CB GLN A 14 12.548 2.163 -0.899 1.00 10.00 C ATOM 231 CG GLN A 14 11.395 1.155 -0.794 1.00 10.00 C ATOM 232 CD GLN A 14 10.111 1.777 -1.327 1.00 10.00 C ATOM 233 OE1 GLN A 14 9.713 1.547 -2.464 1.00 10.00 O ATOM 234 NE2 GLN A 14 9.475 2.597 -0.500 1.00 10.00 N ATOM 0 H GLN A 14 12.520 2.301 1.571 1.00 10.00 H new ATOM 0 HA GLN A 14 13.936 0.690 -0.210 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.199 3.147 -0.587 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.860 2.251 -1.940 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.635 0.255 -1.360 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.259 0.852 0.244 1.00 10.00 H new ATOM 0 HE21 GLN A 14 9.841 2.760 0.438 1.00 10.00 H new ATOM 0 HE22 GLN A 14 8.620 3.064 -0.802 1.00 10.00 H new ATOM 243 N GLU A 15 15.126 3.794 -0.055 1.00 10.00 N ATOM 244 CA GLU A 15 16.287 4.609 -0.388 1.00 10.00 C ATOM 245 C GLU A 15 17.567 3.955 0.139 1.00 10.00 C ATOM 246 O GLU A 15 18.539 3.826 -0.599 1.00 10.00 O ATOM 247 CB GLU A 15 16.115 6.027 0.171 1.00 10.00 C ATOM 248 CG GLU A 15 14.989 6.789 -0.548 1.00 10.00 C ATOM 249 CD GLU A 15 14.472 7.956 0.289 1.00 10.00 C ATOM 250 OE1 GLU A 15 15.325 8.674 0.855 1.00 10.00 O ATOM 251 OE2 GLU A 15 13.233 8.105 0.358 1.00 10.00 O ATOM 0 H GLU A 15 14.421 4.281 0.498 1.00 10.00 H new ATOM 0 HA GLU A 15 16.371 4.681 -1.472 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.895 5.974 1.237 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.051 6.576 0.066 1.00 10.00 H new ATOM 0 HG2 GLU A 15 15.355 7.162 -1.505 1.00 10.00 H new ATOM 0 HG3 GLU A 15 14.168 6.105 -0.765 1.00 10.00 H new ATOM 258 N LYS A 16 17.570 3.527 1.404 1.00 10.00 N ATOM 259 CA LYS A 16 18.712 2.857 2.008 1.00 10.00 C ATOM 260 C LYS A 16 19.039 1.573 1.243 1.00 10.00 C ATOM 261 O LYS A 16 20.199 1.324 0.912 1.00 10.00 O ATOM 262 CB LYS A 16 18.425 2.593 3.495 1.00 10.00 C ATOM 263 CG LYS A 16 19.541 1.832 4.225 1.00 10.00 C ATOM 264 CD LYS A 16 20.901 2.537 4.129 1.00 10.00 C ATOM 265 CE LYS A 16 21.942 1.808 4.984 1.00 10.00 C ATOM 266 NZ LYS A 16 23.266 2.446 4.871 1.00 10.00 N ATOM 0 H LYS A 16 16.776 3.638 2.035 1.00 10.00 H new ATOM 0 HA LYS A 16 19.592 3.497 1.947 1.00 10.00 H new ATOM 0 HB2 LYS A 16 18.262 3.547 3.997 1.00 10.00 H new ATOM 0 HB3 LYS A 16 17.498 2.026 3.580 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.270 1.716 5.274 1.00 10.00 H new ATOM 0 HG3 LYS A 16 19.626 0.830 3.805 1.00 10.00 H new ATOM 0 HD2 LYS A 16 21.230 2.566 3.090 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.806 3.570 4.462 1.00 10.00 H new ATOM 0 HE2 LYS A 16 21.624 1.807 6.027 1.00 10.00 H new ATOM 0 HE3 LYS A 16 22.009 0.766 4.670 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 23.951 1.931 5.461 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 23.578 2.425 3.879 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 23.205 3.433 5.194 1.00 10.00 H new ATOM 280 N GLU A 17 18.021 0.759 0.954 1.00 10.00 N ATOM 281 CA GLU A 17 18.183 -0.469 0.190 1.00 10.00 C ATOM 282 C GLU A 17 18.859 -0.167 -1.151 1.00 10.00 C ATOM 283 O GLU A 17 19.837 -0.817 -1.512 1.00 10.00 O ATOM 284 CB GLU A 17 16.820 -1.154 0.021 1.00 10.00 C ATOM 285 CG GLU A 17 16.956 -2.560 -0.572 1.00 10.00 C ATOM 286 CD GLU A 17 15.596 -3.242 -0.674 1.00 10.00 C ATOM 287 OE1 GLU A 17 15.151 -3.778 0.364 1.00 10.00 O ATOM 288 OE2 GLU A 17 15.022 -3.202 -1.784 1.00 10.00 O ATOM 0 H GLU A 17 17.060 0.938 1.247 1.00 10.00 H new ATOM 0 HA GLU A 17 18.833 -1.161 0.726 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.322 -1.215 0.989 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.187 -0.547 -0.626 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.412 -2.500 -1.560 1.00 10.00 H new ATOM 0 HG3 GLU A 17 17.622 -3.158 0.050 1.00 10.00 H new ATOM 295 N ARG A 18 18.358 0.839 -1.873 1.00 10.00 N ATOM 296 CA ARG A 18 18.942 1.285 -3.132 1.00 10.00 C ATOM 297 C ARG A 18 20.403 1.693 -2.908 1.00 10.00 C ATOM 298 O ARG A 18 21.297 1.229 -3.614 1.00 10.00 O ATOM 299 CB ARG A 18 18.095 2.432 -3.712 1.00 10.00 C ATOM 300 CG ARG A 18 18.151 2.532 -5.244 1.00 10.00 C ATOM 301 CD ARG A 18 19.543 2.819 -5.815 1.00 10.00 C ATOM 302 NE ARG A 18 20.110 4.062 -5.267 1.00 10.00 N ATOM 303 CZ ARG A 18 21.412 4.307 -5.050 1.00 10.00 C ATOM 304 NH1 ARG A 18 22.312 3.317 -5.028 1.00 10.00 N ATOM 305 NH2 ARG A 18 21.809 5.567 -4.844 1.00 10.00 N ATOM 0 H ARG A 18 17.531 1.367 -1.595 1.00 10.00 H new ATOM 0 HA ARG A 18 18.940 0.474 -3.860 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.058 2.297 -3.404 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.435 3.375 -3.283 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.784 1.598 -5.669 1.00 10.00 H new ATOM 0 HG3 ARG A 18 17.470 3.319 -5.568 1.00 10.00 H new ATOM 0 HD2 ARG A 18 20.208 1.985 -5.590 1.00 10.00 H new ATOM 0 HD3 ARG A 18 19.483 2.894 -6.901 1.00 10.00 H new ATOM 0 HE ARG A 18 19.453 4.806 -5.030 1.00 10.00 H new ATOM 0 HH11 ARG A 18 22.014 2.353 -5.178 1.00 10.00 H new ATOM 0 HH12 ARG A 18 23.296 3.526 -4.861 1.00 10.00 H new ATOM 0 HH21 ARG A 18 21.126 6.325 -4.853 1.00 10.00 H new ATOM 0 HH22 ARG A 18 22.795 5.770 -4.678 1.00 10.00 H new ATOM 319 N ASN A 19 20.650 2.544 -1.906 1.00 10.00 N ATOM 320 CA ASN A 19 21.981 3.030 -1.559 1.00 10.00 C ATOM 321 C ASN A 19 22.941 1.863 -1.344 1.00 10.00 C ATOM 322 O ASN A 19 24.080 1.928 -1.803 1.00 10.00 O ATOM 323 CB ASN A 19 21.921 3.929 -0.315 1.00 10.00 C ATOM 324 CG ASN A 19 23.158 4.808 -0.099 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.040 5.879 0.487 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.350 4.414 -0.542 1.00 10.00 N ATOM 0 H ASN A 19 19.915 2.918 -1.306 1.00 10.00 H new ATOM 0 HA ASN A 19 22.357 3.627 -2.390 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.044 4.572 -0.390 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.781 3.300 0.564 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.169 5.003 -0.395 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.444 3.523 -1.029 1.00 10.00 H new ATOM 333 N LYS A 20 22.508 0.823 -0.627 1.00 10.00 N ATOM 334 CA LYS A 20 23.312 -0.374 -0.426 1.00 10.00 C ATOM 335 C LYS A 20 23.508 -1.097 -1.763 1.00 10.00 C ATOM 336 O LYS A 20 24.630 -1.447 -2.126 1.00 10.00 O ATOM 337 CB LYS A 20 22.648 -1.264 0.635 1.00 10.00 C ATOM 338 CG LYS A 20 23.397 -2.577 0.910 1.00 10.00 C ATOM 339 CD LYS A 20 24.849 -2.346 1.352 1.00 10.00 C ATOM 340 CE LYS A 20 25.493 -3.668 1.781 1.00 10.00 C ATOM 341 NZ LYS A 20 26.898 -3.473 2.183 1.00 10.00 N ATOM 0 H LYS A 20 21.595 0.791 -0.174 1.00 10.00 H new ATOM 0 HA LYS A 20 24.303 -0.109 -0.056 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.567 -0.703 1.566 1.00 10.00 H new ATOM 0 HB3 LYS A 20 21.633 -1.498 0.314 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.870 -3.137 1.683 1.00 10.00 H new ATOM 0 HG3 LYS A 20 23.388 -3.192 0.010 1.00 10.00 H new ATOM 0 HD2 LYS A 20 25.419 -1.905 0.534 1.00 10.00 H new ATOM 0 HD3 LYS A 20 24.876 -1.636 2.179 1.00 10.00 H new ATOM 0 HE2 LYS A 20 24.931 -4.096 2.611 1.00 10.00 H new ATOM 0 HE3 LYS A 20 25.443 -4.383 0.960 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 27.307 -4.386 2.468 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 27.438 -3.087 1.382 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 26.941 -2.809 2.982 1.00 10.00 H new ATOM 355 N GLY A 21 22.418 -1.320 -2.499 1.00 10.00 N ATOM 356 CA GLY A 21 22.425 -1.969 -3.802 1.00 10.00 C ATOM 357 C GLY A 21 22.972 -1.046 -4.889 1.00 10.00 C ATOM 358 O GLY A 21 22.274 -0.729 -5.851 1.00 10.00 O ATOM 0 H GLY A 21 21.484 -1.046 -2.194 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.030 -2.874 -3.755 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.412 -2.276 -4.061 1.00 10.00 H new