USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 4 LYS NZ :NH3+ 170:sc= -0.0369 (180deg=-0.207) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0583) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.027 (180deg=-0.239) USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= 0.693 (180deg=-0.136) USER MOD Single : A 21 MET CE :methyl -113:sc= -0.603 (180deg=-3.08!) USER MOD Single : A 22 ASN : amide:sc= -0.413 X(o=-0.41,f=-0.56) USER MOD Single : A 23 SER OG : rot 68:sc= 0.0638 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 -10.604 2.398 2.567 1.00 0.00 N ATOM 37 CA LYS A 4 -11.095 1.048 2.320 1.00 0.00 C ATOM 38 C LYS A 4 -10.413 0.439 1.104 1.00 0.00 C ATOM 39 O LYS A 4 -10.449 -0.771 0.895 1.00 0.00 O ATOM 40 CB LYS A 4 -12.623 1.047 2.170 1.00 0.00 C ATOM 41 CG LYS A 4 -13.155 2.204 1.346 1.00 0.00 C ATOM 42 CD LYS A 4 -14.669 2.186 1.267 1.00 0.00 C ATOM 43 CE LYS A 4 -15.198 3.404 0.531 1.00 0.00 C ATOM 44 NZ LYS A 4 -14.666 3.490 -0.858 1.00 0.00 N ATOM 0 HA LYS A 4 -10.847 0.427 3.180 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.933 0.110 1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.077 1.079 3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.825 3.146 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.737 2.157 0.340 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.998 1.280 0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -15.087 2.156 2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -16.287 3.365 0.501 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.927 4.306 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -15.176 4.231 -1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.653 3.722 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.798 2.576 -1.337 1.00 0.00 H new ATOM 58 N PHE A 5 -9.764 1.284 0.316 1.00 0.00 N ATOM 59 CA PHE A 5 -8.926 0.813 -0.775 1.00 0.00 C ATOM 60 C PHE A 5 -7.595 0.327 -0.209 1.00 0.00 C ATOM 61 O PHE A 5 -6.820 -0.354 -0.880 1.00 0.00 O ATOM 62 CB PHE A 5 -8.704 1.937 -1.794 1.00 0.00 C ATOM 63 CG PHE A 5 -7.882 1.539 -2.986 1.00 0.00 C ATOM 64 CD1 PHE A 5 -8.400 0.691 -3.950 1.00 0.00 C ATOM 65 CD2 PHE A 5 -6.594 2.020 -3.141 1.00 0.00 C ATOM 66 CE1 PHE A 5 -7.647 0.330 -5.050 1.00 0.00 C ATOM 67 CE2 PHE A 5 -5.834 1.663 -4.236 1.00 0.00 C ATOM 68 CZ PHE A 5 -6.362 0.816 -5.193 1.00 0.00 C ATOM 0 H PHE A 5 -9.802 2.299 0.412 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.419 -0.014 -1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.674 2.295 -2.140 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.216 2.773 -1.294 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.404 0.308 -3.841 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.179 2.683 -2.396 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.062 -0.331 -5.797 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.829 2.044 -4.345 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.770 0.535 -6.052 1.00 0.00 H new ATOM 78 N LEU A 6 -7.357 0.648 1.060 1.00 0.00 N ATOM 79 CA LEU A 6 -6.091 0.319 1.697 1.00 0.00 C ATOM 80 C LEU A 6 -6.057 -1.142 2.114 1.00 0.00 C ATOM 81 O LEU A 6 -5.014 -1.656 2.502 1.00 0.00 O ATOM 82 CB LEU A 6 -5.830 1.222 2.902 1.00 0.00 C ATOM 83 CG LEU A 6 -5.608 2.700 2.572 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.274 3.481 3.832 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.504 2.861 1.536 1.00 0.00 C ATOM 0 H LEU A 6 -8.022 1.133 1.662 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.300 0.488 0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.675 1.142 3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.954 0.849 3.433 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.531 3.099 2.152 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.119 4.530 3.580 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.097 3.396 4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.366 3.078 4.280 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.363 3.919 1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.575 2.444 1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.782 2.335 0.623 1.00 0.00 H new ATOM 97 N HIS A 7 -7.198 -1.809 2.014 1.00 0.00 N ATOM 98 CA HIS A 7 -7.259 -3.236 2.272 1.00 0.00 C ATOM 99 C HIS A 7 -6.475 -3.974 1.193 1.00 0.00 C ATOM 100 O HIS A 7 -5.705 -4.883 1.482 1.00 0.00 O ATOM 101 CB HIS A 7 -8.711 -3.720 2.317 1.00 0.00 C ATOM 102 CG HIS A 7 -8.848 -5.188 2.586 1.00 0.00 C ATOM 103 ND1 HIS A 7 -8.644 -5.749 3.827 1.00 0.00 N ATOM 104 CD2 HIS A 7 -9.162 -6.212 1.759 1.00 0.00 C ATOM 105 CE1 HIS A 7 -8.828 -7.054 3.753 1.00 0.00 C ATOM 106 NE2 HIS A 7 -9.143 -7.358 2.509 1.00 0.00 N ATOM 0 H HIS A 7 -8.089 -1.385 1.757 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.814 -3.444 3.245 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.246 -3.167 3.089 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.192 -3.487 1.367 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.386 -6.139 0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.736 -7.753 4.571 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.341 -8.296 2.161 1.00 0.00 H new ATOM 115 N SER A 8 -6.659 -3.558 -0.051 1.00 0.00 N ATOM 116 CA SER A 8 -5.937 -4.152 -1.157 1.00 0.00 C ATOM 117 C SER A 8 -4.570 -3.509 -1.317 1.00 0.00 C ATOM 118 O SER A 8 -3.628 -4.147 -1.779 1.00 0.00 O ATOM 119 CB SER A 8 -6.728 -4.011 -2.444 1.00 0.00 C ATOM 120 OG SER A 8 -8.036 -4.539 -2.302 1.00 0.00 O ATOM 0 H SER A 8 -7.302 -2.812 -0.316 1.00 0.00 H new ATOM 0 HA SER A 8 -5.800 -5.211 -0.940 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.786 -2.959 -2.725 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.210 -4.529 -3.251 1.00 0.00 H new ATOM 0 HG SER A 8 -8.525 -4.434 -3.145 1.00 0.00 H new ATOM 126 N ALA A 9 -4.455 -2.254 -0.913 1.00 0.00 N ATOM 127 CA ALA A 9 -3.165 -1.582 -0.921 1.00 0.00 C ATOM 128 C ALA A 9 -2.230 -2.230 0.092 1.00 0.00 C ATOM 129 O ALA A 9 -1.029 -1.971 0.106 1.00 0.00 O ATOM 130 CB ALA A 9 -3.331 -0.102 -0.627 1.00 0.00 C ATOM 0 H ALA A 9 -5.232 -1.684 -0.578 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.726 -1.683 -1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.355 0.383 -0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.969 0.350 -1.386 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.789 0.025 0.354 1.00 0.00 H new ATOM 136 N LYS A 10 -2.797 -3.085 0.935 1.00 0.00 N ATOM 137 CA LYS A 10 -2.019 -3.835 1.901 1.00 0.00 C ATOM 138 C LYS A 10 -2.136 -5.329 1.594 1.00 0.00 C ATOM 139 O LYS A 10 -1.694 -6.184 2.365 1.00 0.00 O ATOM 140 CB LYS A 10 -2.500 -3.524 3.324 1.00 0.00 C ATOM 141 CG LYS A 10 -1.515 -3.926 4.411 1.00 0.00 C ATOM 142 CD LYS A 10 -2.065 -3.620 5.796 1.00 0.00 C ATOM 143 CE LYS A 10 -1.092 -4.028 6.889 1.00 0.00 C ATOM 144 NZ LYS A 10 0.139 -3.193 6.885 1.00 0.00 N ATOM 0 H LYS A 10 -3.799 -3.273 0.965 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.971 -3.545 1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.698 -2.455 3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.446 -4.037 3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.297 -4.991 4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.574 -3.396 4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.276 -2.554 5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.011 -4.144 5.936 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.582 -3.945 7.859 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.819 -5.075 6.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.711 -3.414 7.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.692 -3.394 6.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.124 -2.187 6.900 1.00 0.00 H new ATOM 158 N LYS A 11 -2.740 -5.635 0.448 1.00 0.00 N ATOM 159 CA LYS A 11 -2.862 -7.008 -0.014 1.00 0.00 C ATOM 160 C LYS A 11 -1.565 -7.439 -0.680 1.00 0.00 C ATOM 161 O LYS A 11 -0.867 -8.329 -0.195 1.00 0.00 O ATOM 162 CB LYS A 11 -4.028 -7.134 -0.999 1.00 0.00 C ATOM 163 CG LYS A 11 -4.194 -8.524 -1.584 1.00 0.00 C ATOM 164 CD LYS A 11 -5.256 -8.538 -2.669 1.00 0.00 C ATOM 165 CE LYS A 11 -5.453 -9.931 -3.244 1.00 0.00 C ATOM 166 NZ LYS A 11 -5.927 -10.892 -2.214 1.00 0.00 N ATOM 0 H LYS A 11 -3.153 -4.944 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.059 -7.656 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.951 -6.852 -0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.881 -6.424 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.244 -8.864 -1.996 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.467 -9.224 -0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.199 -8.176 -2.260 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.971 -7.852 -3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.174 -9.888 -4.060 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.513 -10.286 -3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.274 -11.756 -2.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.141 -11.133 -1.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.698 -10.461 -1.665 1.00 0.00 H new ATOM 180 N PHE A 12 -1.231 -6.787 -1.782 1.00 0.00 N ATOM 181 CA PHE A 12 0.000 -7.090 -2.497 1.00 0.00 C ATOM 182 C PHE A 12 0.937 -5.891 -2.439 1.00 0.00 C ATOM 183 O PHE A 12 2.160 -6.039 -2.376 1.00 0.00 O ATOM 184 CB PHE A 12 -0.315 -7.471 -3.949 1.00 0.00 C ATOM 185 CG PHE A 12 0.873 -7.954 -4.728 1.00 0.00 C ATOM 186 CD1 PHE A 12 1.367 -9.233 -4.528 1.00 0.00 C ATOM 187 CD2 PHE A 12 1.488 -7.139 -5.664 1.00 0.00 C ATOM 188 CE1 PHE A 12 2.453 -9.690 -5.245 1.00 0.00 C ATOM 189 CE2 PHE A 12 2.576 -7.590 -6.383 1.00 0.00 C ATOM 190 CZ PHE A 12 3.058 -8.868 -6.174 1.00 0.00 C ATOM 0 H PHE A 12 -1.793 -6.046 -2.201 1.00 0.00 H new ATOM 0 HA PHE A 12 0.495 -7.938 -2.023 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.078 -8.249 -3.952 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.741 -6.605 -4.456 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.896 -9.880 -3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.112 -6.141 -5.833 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.829 -10.689 -5.080 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.050 -6.945 -7.108 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.908 -9.224 -6.737 1.00 0.00 H new ATOM 200 N GLY A 13 0.346 -4.704 -2.413 1.00 0.00 N ATOM 201 CA GLY A 13 1.116 -3.478 -2.382 1.00 0.00 C ATOM 202 C GLY A 13 1.653 -3.150 -1.003 1.00 0.00 C ATOM 203 O GLY A 13 2.229 -2.084 -0.799 1.00 0.00 O ATOM 0 H GLY A 13 -0.665 -4.569 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.949 -3.561 -3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.491 -2.654 -2.728 1.00 0.00 H new ATOM 207 N LYS A 14 1.477 -4.068 -0.057 1.00 0.00 N ATOM 208 CA LYS A 14 1.981 -3.873 1.300 1.00 0.00 C ATOM 209 C LYS A 14 3.503 -3.786 1.298 1.00 0.00 C ATOM 210 O LYS A 14 4.105 -3.151 2.162 1.00 0.00 O ATOM 211 CB LYS A 14 1.518 -5.000 2.233 1.00 0.00 C ATOM 212 CG LYS A 14 1.994 -6.392 1.833 1.00 0.00 C ATOM 213 CD LYS A 14 1.614 -7.428 2.880 1.00 0.00 C ATOM 214 CE LYS A 14 2.069 -8.828 2.489 1.00 0.00 C ATOM 215 NZ LYS A 14 1.360 -9.337 1.284 1.00 0.00 N ATOM 0 H LYS A 14 0.991 -4.952 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 14 1.574 -2.934 1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.870 -4.786 3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.429 -4.999 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.558 -6.666 0.872 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.076 -6.385 1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.059 -7.156 3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.533 -7.424 3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.142 -8.819 2.299 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.898 -9.509 3.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.959 -10.275 1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.594 -8.681 1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.030 -9.411 0.492 1.00 0.00 H new ATOM 229 N ALA A 15 4.121 -4.424 0.315 1.00 0.00 N ATOM 230 CA ALA A 15 5.562 -4.351 0.150 1.00 0.00 C ATOM 231 C ALA A 15 5.929 -3.117 -0.660 1.00 0.00 C ATOM 232 O ALA A 15 7.010 -2.549 -0.501 1.00 0.00 O ATOM 233 CB ALA A 15 6.083 -5.604 -0.531 1.00 0.00 C ATOM 0 H ALA A 15 3.645 -4.998 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 15 6.025 -4.278 1.134 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.164 -5.532 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.840 -6.476 0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.619 -5.705 -1.512 1.00 0.00 H new ATOM 239 N PHE A 16 5.001 -2.693 -1.506 1.00 0.00 N ATOM 240 CA PHE A 16 5.225 -1.562 -2.392 1.00 0.00 C ATOM 241 C PHE A 16 5.130 -0.241 -1.639 1.00 0.00 C ATOM 242 O PHE A 16 5.815 0.719 -1.979 1.00 0.00 O ATOM 243 CB PHE A 16 4.224 -1.583 -3.552 1.00 0.00 C ATOM 244 CG PHE A 16 4.334 -0.393 -4.464 1.00 0.00 C ATOM 245 CD1 PHE A 16 5.382 -0.286 -5.364 1.00 0.00 C ATOM 246 CD2 PHE A 16 3.397 0.629 -4.410 1.00 0.00 C ATOM 247 CE1 PHE A 16 5.491 0.813 -6.192 1.00 0.00 C ATOM 248 CE2 PHE A 16 3.504 1.731 -5.235 1.00 0.00 C ATOM 249 CZ PHE A 16 4.551 1.823 -6.128 1.00 0.00 C ATOM 0 H PHE A 16 4.079 -3.120 -1.597 1.00 0.00 H new ATOM 0 HA PHE A 16 6.234 -1.650 -2.794 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.375 -2.492 -4.135 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.213 -1.628 -3.147 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.122 -1.071 -5.418 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.574 0.562 -3.714 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.312 0.883 -6.890 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.769 2.520 -5.181 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.636 2.683 -6.776 1.00 0.00 H new ATOM 259 N VAL A 17 4.300 -0.190 -0.605 1.00 0.00 N ATOM 260 CA VAL A 17 4.138 1.043 0.150 1.00 0.00 C ATOM 261 C VAL A 17 5.414 1.350 0.915 1.00 0.00 C ATOM 262 O VAL A 17 5.816 2.504 1.051 1.00 0.00 O ATOM 263 CB VAL A 17 2.921 0.999 1.112 1.00 0.00 C ATOM 264 CG1 VAL A 17 3.087 -0.078 2.174 1.00 0.00 C ATOM 265 CG2 VAL A 17 2.689 2.362 1.750 1.00 0.00 C ATOM 0 H VAL A 17 3.738 -0.974 -0.275 1.00 0.00 H new ATOM 0 HA VAL A 17 3.940 1.841 -0.566 1.00 0.00 H new ATOM 0 HB VAL A 17 2.041 0.743 0.522 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.216 -0.080 2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.181 -1.052 1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.983 0.125 2.761 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.831 2.309 2.421 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.574 2.654 2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.496 3.100 0.971 1.00 0.00 H new ATOM 275 N GLY A 18 6.075 0.296 1.363 1.00 0.00 N ATOM 276 CA GLY A 18 7.355 0.442 2.009 1.00 0.00 C ATOM 277 C GLY A 18 8.466 0.634 0.999 1.00 0.00 C ATOM 278 O GLY A 18 9.588 0.999 1.350 1.00 0.00 O ATOM 0 H GLY A 18 5.742 -0.665 1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.327 1.295 2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.561 -0.440 2.615 1.00 0.00 H new ATOM 282 N GLU A 19 8.132 0.416 -0.265 1.00 0.00 N ATOM 283 CA GLU A 19 9.103 0.468 -1.348 1.00 0.00 C ATOM 284 C GLU A 19 9.126 1.860 -1.970 1.00 0.00 C ATOM 285 O GLU A 19 10.188 2.431 -2.218 1.00 0.00 O ATOM 286 CB GLU A 19 8.752 -0.590 -2.398 1.00 0.00 C ATOM 287 CG GLU A 19 9.725 -0.679 -3.559 1.00 0.00 C ATOM 288 CD GLU A 19 9.366 -1.795 -4.520 1.00 0.00 C ATOM 289 OE1 GLU A 19 9.769 -2.952 -4.267 1.00 0.00 O ATOM 290 OE2 GLU A 19 8.682 -1.528 -5.532 1.00 0.00 O ATOM 0 H GLU A 19 7.183 0.199 -0.568 1.00 0.00 H new ATOM 0 HA GLU A 19 10.097 0.258 -0.954 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.700 -1.563 -1.910 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.758 -0.377 -2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.737 0.270 -4.095 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.732 -0.841 -3.176 1.00 0.00 H new ATOM 297 N ILE A 20 7.943 2.415 -2.189 1.00 0.00 N ATOM 298 CA ILE A 20 7.820 3.738 -2.781 1.00 0.00 C ATOM 299 C ILE A 20 8.249 4.823 -1.790 1.00 0.00 C ATOM 300 O ILE A 20 8.750 5.871 -2.190 1.00 0.00 O ATOM 301 CB ILE A 20 6.371 4.008 -3.270 1.00 0.00 C ATOM 302 CG1 ILE A 20 6.293 5.349 -4.008 1.00 0.00 C ATOM 303 CG2 ILE A 20 5.389 3.979 -2.102 1.00 0.00 C ATOM 304 CD1 ILE A 20 4.942 5.620 -4.630 1.00 0.00 C ATOM 0 H ILE A 20 7.054 1.969 -1.965 1.00 0.00 H new ATOM 0 HA ILE A 20 8.484 3.769 -3.645 1.00 0.00 H new ATOM 0 HB ILE A 20 6.094 3.216 -3.965 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.530 6.152 -3.311 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.054 5.369 -4.788 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.381 4.171 -2.469 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.421 3.000 -1.624 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.663 4.746 -1.377 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.961 6.586 -5.135 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.710 4.837 -5.352 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.179 5.632 -3.852 1.00 0.00 H new ATOM 316 N MET A 21 8.093 4.556 -0.493 1.00 0.00 N ATOM 317 CA MET A 21 8.376 5.571 0.520 1.00 0.00 C ATOM 318 C MET A 21 9.871 5.679 0.823 1.00 0.00 C ATOM 319 O MET A 21 10.300 6.609 1.506 1.00 0.00 O ATOM 320 CB MET A 21 7.587 5.307 1.809 1.00 0.00 C ATOM 321 CG MET A 21 8.072 4.115 2.620 1.00 0.00 C ATOM 322 SD MET A 21 7.167 3.926 4.174 1.00 0.00 S ATOM 323 CE MET A 21 8.013 2.521 4.897 1.00 0.00 C ATOM 0 H MET A 21 7.777 3.659 -0.124 1.00 0.00 H new ATOM 0 HA MET A 21 8.052 6.526 0.106 1.00 0.00 H new ATOM 0 HB2 MET A 21 7.633 6.198 2.435 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.539 5.152 1.552 1.00 0.00 H new ATOM 0 HG2 MET A 21 7.964 3.207 2.027 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.135 4.232 2.833 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.334 1.669 4.938 1.00 0.00 H new ATOM 0 HE2 MET A 21 8.880 2.265 4.288 1.00 0.00 H new ATOM 0 HE3 MET A 21 8.340 2.773 5.906 1.00 0.00 H new ATOM 333 N ASN A 22 10.671 4.743 0.317 1.00 0.00 N ATOM 334 CA ASN A 22 12.122 4.839 0.488 1.00 0.00 C ATOM 335 C ASN A 22 12.769 5.332 -0.800 1.00 0.00 C ATOM 336 O ASN A 22 13.989 5.290 -0.961 1.00 0.00 O ATOM 337 CB ASN A 22 12.754 3.511 0.942 1.00 0.00 C ATOM 338 CG ASN A 22 12.803 2.435 -0.130 1.00 0.00 C ATOM 339 OD1 ASN A 22 13.706 2.413 -0.969 1.00 0.00 O ATOM 340 ND2 ASN A 22 11.875 1.499 -0.076 1.00 0.00 N ATOM 0 H ASN A 22 10.351 3.926 -0.204 1.00 0.00 H new ATOM 0 HA ASN A 22 12.308 5.560 1.284 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.769 3.706 1.289 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.193 3.130 1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.891 0.726 -0.742 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.142 1.548 0.631 1.00 0.00 H new ATOM 347 N SER A 23 11.936 5.812 -1.713 1.00 0.00 N ATOM 348 CA SER A 23 12.413 6.381 -2.959 1.00 0.00 C ATOM 349 C SER A 23 12.450 7.901 -2.847 1.00 0.00 C ATOM 350 O SER A 23 11.409 8.541 -3.087 1.00 0.00 O ATOM 351 CB SER A 23 11.514 5.950 -4.118 1.00 0.00 C ATOM 352 OG SER A 23 11.431 4.536 -4.196 1.00 0.00 O ATOM 353 OXT SER A 23 13.511 8.447 -2.475 1.00 0.00 O ATOM 0 H SER A 23 10.921 5.817 -1.610 1.00 0.00 H new ATOM 0 HA SER A 23 13.421 6.016 -3.156 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.517 6.370 -3.986 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.906 6.347 -5.054 1.00 0.00 H new ATOM 0 HG SER A 23 10.949 4.193 -3.415 1.00 0.00 H new