USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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 1 GLY N :NH3+ 174:sc= 0 (180deg=-0.038) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0136 (180deg=-0.153) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.627 -0.668 -4.302 1.00 72.35 N ATOM 2 CA GLY A 1 -2.306 0.311 -3.280 1.00 75.43 C ATOM 3 C GLY A 1 -1.927 1.656 -3.865 1.00 42.52 C ATOM 4 O GLY A 1 -0.845 2.178 -3.591 1.00 51.20 O ATOM 0 H1 GLY A 1 -2.780 -1.596 -3.858 1.00 72.35 H new ATOM 0 H2 GLY A 1 -3.491 -0.377 -4.803 1.00 72.35 H new ATOM 0 H3 GLY A 1 -1.840 -0.734 -4.979 1.00 72.35 H new ATOM 0 HA2 GLY A 1 -3.163 0.435 -2.618 1.00 75.43 H new ATOM 0 HA3 GLY A 1 -1.483 -0.061 -2.670 1.00 75.43 H new ATOM 8 N LEU A 2 -2.817 2.220 -4.675 1.00 4.25 N ATOM 9 CA LEU A 2 -2.569 3.514 -5.302 1.00 22.32 C ATOM 10 C LEU A 2 -3.071 4.652 -4.419 1.00 70.04 C ATOM 11 O LEU A 2 -2.759 5.819 -4.656 1.00 41.21 O ATOM 12 CB LEU A 2 -3.248 3.577 -6.671 1.00 43.11 C ATOM 13 CG LEU A 2 -3.050 2.360 -7.575 1.00 61.13 C ATOM 14 CD1 LEU A 2 -4.159 1.343 -7.352 1.00 5.22 C ATOM 15 CD2 LEU A 2 -2.999 2.783 -9.036 1.00 45.40 C ATOM 0 H LEU A 2 -3.716 1.802 -4.913 1.00 4.25 H new ATOM 0 HA LEU A 2 -1.493 3.628 -5.432 1.00 22.32 H new ATOM 0 HB2 LEU A 2 -4.318 3.720 -6.518 1.00 43.11 H new ATOM 0 HB3 LEU A 2 -2.880 4.458 -7.196 1.00 43.11 H new ATOM 0 HG LEU A 2 -2.099 1.893 -7.319 1.00 61.13 H new ATOM 0 HD11 LEU A 2 -4.001 0.484 -8.004 1.00 5.22 H new ATOM 0 HD12 LEU A 2 -4.149 1.016 -6.312 1.00 5.22 H new ATOM 0 HD13 LEU A 2 -5.122 1.799 -7.580 1.00 5.22 H new ATOM 0 HD21 LEU A 2 -2.858 1.904 -9.665 1.00 45.40 H new ATOM 0 HD22 LEU A 2 -3.934 3.275 -9.305 1.00 45.40 H new ATOM 0 HD23 LEU A 2 -2.169 3.474 -9.186 1.00 45.40 H new ATOM 27 N PHE A 3 -3.849 4.304 -3.400 1.00 12.22 N ATOM 28 CA PHE A 3 -4.394 5.297 -2.480 1.00 62.45 C ATOM 29 C PHE A 3 -3.283 6.166 -1.898 1.00 52.03 C ATOM 30 O PHE A 3 -3.510 7.318 -1.531 1.00 22.14 O ATOM 31 CB PHE A 3 -5.163 4.608 -1.351 1.00 53.51 C ATOM 32 CG PHE A 3 -6.645 4.541 -1.589 1.00 42.13 C ATOM 33 CD1 PHE A 3 -7.145 4.160 -2.824 1.00 65.11 C ATOM 34 CD2 PHE A 3 -7.538 4.859 -0.578 1.00 65.54 C ATOM 35 CE1 PHE A 3 -8.507 4.098 -3.046 1.00 72.11 C ATOM 36 CE2 PHE A 3 -8.901 4.798 -0.794 1.00 74.04 C ATOM 37 CZ PHE A 3 -9.387 4.416 -2.030 1.00 2.13 C ATOM 0 H PHE A 3 -4.117 3.342 -3.190 1.00 12.22 H new ATOM 0 HA PHE A 3 -5.077 5.937 -3.038 1.00 62.45 H new ATOM 0 HB2 PHE A 3 -4.777 3.596 -1.224 1.00 53.51 H new ATOM 0 HB3 PHE A 3 -4.977 5.140 -0.418 1.00 53.51 H new ATOM 0 HD1 PHE A 3 -6.462 3.909 -3.622 1.00 65.11 H new ATOM 0 HD2 PHE A 3 -7.164 5.158 0.390 1.00 65.54 H new ATOM 0 HE1 PHE A 3 -8.884 3.801 -4.014 1.00 72.11 H new ATOM 0 HE2 PHE A 3 -9.586 5.049 0.002 1.00 74.04 H new ATOM 0 HZ PHE A 3 -10.452 4.366 -2.201 1.00 2.13 H new ATOM 47 N GLY A 4 -2.081 5.604 -1.817 1.00 43.34 N ATOM 48 CA GLY A 4 -0.952 6.341 -1.279 1.00 15.14 C ATOM 49 C GLY A 4 -0.138 7.026 -2.358 1.00 55.04 C ATOM 50 O GLY A 4 0.670 7.909 -2.071 1.00 22.43 O ATOM 0 H GLY A 4 -1.869 4.652 -2.114 1.00 43.34 H new ATOM 0 HA2 GLY A 4 -1.314 7.088 -0.572 1.00 15.14 H new ATOM 0 HA3 GLY A 4 -0.310 5.659 -0.722 1.00 15.14 H new ATOM 54 N VAL A 5 -0.350 6.618 -3.606 1.00 15.23 N ATOM 55 CA VAL A 5 0.370 7.198 -4.733 1.00 3.14 C ATOM 56 C VAL A 5 -0.409 8.355 -5.347 1.00 14.22 C ATOM 57 O VAL A 5 0.173 9.270 -5.932 1.00 32.34 O ATOM 58 CB VAL A 5 0.649 6.146 -5.822 1.00 70.41 C ATOM 59 CG1 VAL A 5 1.572 6.713 -6.889 1.00 43.23 C ATOM 60 CG2 VAL A 5 1.242 4.887 -5.207 1.00 72.11 C ATOM 0 H VAL A 5 -1.015 5.888 -3.861 1.00 15.23 H new ATOM 0 HA VAL A 5 1.319 7.569 -4.345 1.00 3.14 H new ATOM 0 HB VAL A 5 -0.296 5.881 -6.297 1.00 70.41 H new ATOM 0 HG11 VAL A 5 1.758 5.955 -7.650 1.00 43.23 H new ATOM 0 HG12 VAL A 5 1.104 7.583 -7.350 1.00 43.23 H new ATOM 0 HG13 VAL A 5 2.517 7.008 -6.433 1.00 43.23 H new ATOM 0 HG21 VAL A 5 1.433 4.154 -5.991 1.00 72.11 H new ATOM 0 HG22 VAL A 5 2.178 5.133 -4.705 1.00 72.11 H new ATOM 0 HG23 VAL A 5 0.541 4.470 -4.484 1.00 72.11 H new ATOM 70 N LEU A 6 -1.730 8.310 -5.210 1.00 70.01 N ATOM 71 CA LEU A 6 -2.592 9.356 -5.751 1.00 65.52 C ATOM 72 C LEU A 6 -2.257 10.710 -5.135 1.00 31.04 C ATOM 73 O LEU A 6 -2.183 11.720 -5.834 1.00 22.03 O ATOM 74 CB LEU A 6 -4.061 9.015 -5.497 1.00 10.43 C ATOM 75 CG LEU A 6 -5.084 10.026 -6.016 1.00 43.44 C ATOM 76 CD1 LEU A 6 -5.678 9.555 -7.334 1.00 51.05 C ATOM 77 CD2 LEU A 6 -6.180 10.254 -4.986 1.00 31.32 C ATOM 0 H LEU A 6 -2.228 7.561 -4.729 1.00 70.01 H new ATOM 0 HA LEU A 6 -2.420 9.415 -6.826 1.00 65.52 H new ATOM 0 HB2 LEU A 6 -4.273 8.048 -5.952 1.00 10.43 H new ATOM 0 HB3 LEU A 6 -4.206 8.900 -4.423 1.00 10.43 H new ATOM 0 HG LEU A 6 -4.574 10.974 -6.189 1.00 43.44 H new ATOM 0 HD11 LEU A 6 -6.404 10.287 -7.688 1.00 51.05 H new ATOM 0 HD12 LEU A 6 -4.884 9.445 -8.072 1.00 51.05 H new ATOM 0 HD13 LEU A 6 -6.173 8.595 -7.188 1.00 51.05 H new ATOM 0 HD21 LEU A 6 -6.899 10.976 -5.373 1.00 31.32 H new ATOM 0 HD22 LEU A 6 -6.688 9.312 -4.780 1.00 31.32 H new ATOM 0 HD23 LEU A 6 -5.740 10.638 -4.065 1.00 31.32 H new ATOM 89 N ALA A 7 -2.054 10.723 -3.821 1.00 72.52 N ATOM 90 CA ALA A 7 -1.723 11.952 -3.111 1.00 73.31 C ATOM 91 C ALA A 7 -0.354 12.476 -3.530 1.00 21.11 C ATOM 92 O ALA A 7 -0.080 13.672 -3.434 1.00 43.44 O ATOM 93 CB ALA A 7 -1.765 11.720 -1.608 1.00 1.31 C ATOM 0 H ALA A 7 -2.113 9.896 -3.227 1.00 72.52 H new ATOM 0 HA ALA A 7 -2.466 12.705 -3.372 1.00 73.31 H new ATOM 0 HB1 ALA A 7 -1.516 12.646 -1.090 1.00 1.31 H new ATOM 0 HB2 ALA A 7 -2.765 11.399 -1.317 1.00 1.31 H new ATOM 0 HB3 ALA A 7 -1.044 10.948 -1.339 1.00 1.31 H new ATOM 99 N LYS A 8 0.504 11.573 -3.994 1.00 15.14 N ATOM 100 CA LYS A 8 1.845 11.944 -4.428 1.00 22.31 C ATOM 101 C LYS A 8 1.796 12.740 -5.728 1.00 13.32 C ATOM 102 O LYS A 8 2.677 13.555 -6.002 1.00 60.35 O ATOM 103 CB LYS A 8 2.706 10.693 -4.617 1.00 22.35 C ATOM 104 CG LYS A 8 3.826 10.566 -3.598 1.00 61.13 C ATOM 105 CD LYS A 8 4.976 9.730 -4.135 1.00 41.42 C ATOM 106 CE LYS A 8 4.591 8.264 -4.254 1.00 64.33 C ATOM 107 NZ LYS A 8 4.419 7.625 -2.920 1.00 0.41 N ATOM 0 H LYS A 8 0.294 10.579 -4.079 1.00 15.14 H new ATOM 0 HA LYS A 8 2.289 12.571 -3.655 1.00 22.31 H new ATOM 0 HB2 LYS A 8 2.069 9.811 -4.556 1.00 22.35 H new ATOM 0 HB3 LYS A 8 3.137 10.706 -5.618 1.00 22.35 H new ATOM 0 HG2 LYS A 8 4.190 11.558 -3.330 1.00 61.13 H new ATOM 0 HG3 LYS A 8 3.439 10.112 -2.686 1.00 61.13 H new ATOM 0 HD2 LYS A 8 5.277 10.109 -5.112 1.00 41.42 H new ATOM 0 HD3 LYS A 8 5.838 9.829 -3.475 1.00 41.42 H new ATOM 0 HE2 LYS A 8 3.664 8.177 -4.820 1.00 64.33 H new ATOM 0 HE3 LYS A 8 5.359 7.731 -4.815 1.00 64.33 H new ATOM 0 HZ1 LYS A 8 4.376 6.592 -3.033 1.00 0.41 H new ATOM 0 HZ2 LYS A 8 5.224 7.873 -2.310 1.00 0.41 H new ATOM 0 HZ3 LYS A 8 3.537 7.963 -2.484 1.00 0.41 H new ATOM 121 N VAL A 9 0.759 12.501 -6.524 1.00 74.12 N ATOM 122 CA VAL A 9 0.593 13.198 -7.794 1.00 11.00 C ATOM 123 C VAL A 9 -0.066 14.558 -7.592 1.00 43.13 C ATOM 124 O VAL A 9 0.175 15.495 -8.354 1.00 30.45 O ATOM 125 CB VAL A 9 -0.252 12.372 -8.782 1.00 34.04 C ATOM 126 CG1 VAL A 9 -0.251 13.020 -10.158 1.00 20.12 C ATOM 127 CG2 VAL A 9 0.262 10.942 -8.856 1.00 13.21 C ATOM 0 H VAL A 9 0.021 11.830 -6.312 1.00 74.12 H new ATOM 0 HA VAL A 9 1.590 13.339 -8.210 1.00 11.00 H new ATOM 0 HB VAL A 9 -1.280 12.346 -8.421 1.00 34.04 H new ATOM 0 HG11 VAL A 9 -0.853 12.422 -10.842 1.00 20.12 H new ATOM 0 HG12 VAL A 9 -0.670 14.024 -10.088 1.00 20.12 H new ATOM 0 HG13 VAL A 9 0.771 13.079 -10.531 1.00 20.12 H new ATOM 0 HG21 VAL A 9 -0.346 10.373 -9.559 1.00 13.21 H new ATOM 0 HG22 VAL A 9 1.299 10.945 -9.193 1.00 13.21 H new ATOM 0 HG23 VAL A 9 0.203 10.483 -7.869 1.00 13.21 H new ATOM 137 N ALA A 10 -0.898 14.659 -6.561 1.00 41.41 N ATOM 138 CA ALA A 10 -1.590 15.906 -6.257 1.00 62.23 C ATOM 139 C ALA A 10 -0.598 17.030 -5.978 1.00 12.11 C ATOM 140 O ALA A 10 -0.942 18.209 -6.061 1.00 70.32 O ATOM 141 CB ALA A 10 -2.523 15.716 -5.071 1.00 32.20 C ATOM 0 H ALA A 10 -1.109 13.893 -5.922 1.00 41.41 H new ATOM 0 HA ALA A 10 -2.181 16.187 -7.129 1.00 62.23 H new ATOM 0 HB1 ALA A 10 -3.033 16.655 -4.855 1.00 32.20 H new ATOM 0 HB2 ALA A 10 -3.260 14.949 -5.307 1.00 32.20 H new ATOM 0 HB3 ALA A 10 -1.945 15.408 -4.199 1.00 32.20 H new ATOM 147 N ALA A 11 0.633 16.657 -5.645 1.00 44.53 N ATOM 148 CA ALA A 11 1.675 17.635 -5.355 1.00 20.22 C ATOM 149 C ALA A 11 2.237 18.236 -6.639 1.00 24.25 C ATOM 150 O ALA A 11 3.078 19.135 -6.599 1.00 23.42 O ATOM 151 CB ALA A 11 2.787 16.994 -4.538 1.00 65.34 C ATOM 0 H ALA A 11 0.933 15.685 -5.569 1.00 44.53 H new ATOM 0 HA ALA A 11 1.230 18.442 -4.773 1.00 20.22 H new ATOM 0 HB1 ALA A 11 3.558 17.735 -4.329 1.00 65.34 H new ATOM 0 HB2 ALA A 11 2.379 16.620 -3.599 1.00 65.34 H new ATOM 0 HB3 ALA A 11 3.221 16.167 -5.100 1.00 65.34 H new ATOM 157 N HIS A 12 1.769 17.734 -7.777 1.00 34.44 N ATOM 158 CA HIS A 12 2.225 18.222 -9.073 1.00 65.50 C ATOM 159 C HIS A 12 1.071 18.833 -9.861 1.00 11.32 C ATOM 160 O HIS A 12 0.413 18.107 -10.580 1.00 62.02 O ATOM 161 CB HIS A 12 2.859 17.085 -9.875 1.00 25.51 C ATOM 162 CG HIS A 12 4.326 17.269 -10.119 1.00 54.03 C ATOM 163 ND1 HIS A 12 4.851 18.383 -10.740 1.00 32.30 N ATOM 164 CD2 HIS A 12 5.380 16.474 -9.821 1.00 52.11 C ATOM 165 CE1 HIS A 12 6.164 18.264 -10.815 1.00 4.15 C ATOM 166 NE2 HIS A 12 6.511 17.115 -10.263 1.00 71.25 N ATOM 0 H HIS A 12 1.074 16.989 -7.828 1.00 34.44 H new ATOM 0 HA HIS A 12 2.973 18.996 -8.899 1.00 65.50 H new ATOM 0 HB2 HIS A 12 2.702 16.146 -9.344 1.00 25.51 H new ATOM 0 HB3 HIS A 12 2.348 16.999 -10.834 1.00 25.51 H new ATOM 0 HD2 HIS A 12 5.339 15.514 -9.327 1.00 52.11 H new ATOM 0 HE1 HIS A 12 6.839 18.984 -11.253 1.00 4.15 H new ATOM 0 HE2 HIS A 12 7.464 16.762 -10.179 1.00 71.25 H new HETATM 174 N I4G A 13 0.840 20.347 -9.667 1.00 50.30 N HETATM 175 CB I4G A 13 1.675 21.169 -8.779 1.00 55.34 C HETATM 176 CG I4G A 13 3.033 21.525 -9.436 1.00 55.02 C HETATM 177 CD1 I4G A 13 2.891 22.712 -10.420 1.00 64.42 C HETATM 178 CD2 I4G A 13 4.064 21.875 -8.346 1.00 1.53 C HETATM 179 CA I4G A 13 -0.305 21.068 -10.251 1.00 74.41 C HETATM 180 C I4G A 13 -0.924 20.403 -11.457 1.00 12.33 C HETATM 181 O I4G A 13 -0.243 19.912 -12.357 1.00 12.01 O ATOM 193 N VAL A 14 -2.253 20.420 -11.482 1.00 72.14 N ATOM 194 CA VAL A 14 -3.004 19.850 -12.595 1.00 44.11 C ATOM 195 C VAL A 14 -4.256 20.668 -12.890 1.00 3.42 C ATOM 196 O VAL A 14 -5.368 20.142 -12.893 1.00 64.00 O ATOM 197 CB VAL A 14 -3.412 18.393 -12.309 1.00 64.30 C ATOM 198 CG1 VAL A 14 -3.939 17.728 -13.571 1.00 54.24 C ATOM 199 CG2 VAL A 14 -2.237 17.613 -11.738 1.00 2.33 C ATOM 0 H VAL A 14 -2.832 20.822 -10.745 1.00 72.14 H new ATOM 0 HA VAL A 14 -2.346 19.872 -13.464 1.00 44.11 H new ATOM 0 HB VAL A 14 -4.211 18.397 -11.568 1.00 64.30 H new ATOM 0 HG11 VAL A 14 -4.222 16.699 -13.349 1.00 54.24 H new ATOM 0 HG12 VAL A 14 -4.810 18.274 -13.933 1.00 54.24 H new ATOM 0 HG13 VAL A 14 -3.163 17.734 -14.336 1.00 54.24 H new ATOM 0 HG21 VAL A 14 -2.543 16.585 -11.542 1.00 2.33 H new ATOM 0 HG22 VAL A 14 -1.416 17.616 -12.454 1.00 2.33 H new ATOM 0 HG23 VAL A 14 -1.909 18.078 -10.808 1.00 2.33 H new ATOM 209 N GLY A 15 -4.067 21.961 -13.138 1.00 23.00 N ATOM 210 CA GLY A 15 -5.190 22.832 -13.431 1.00 42.01 C ATOM 211 C GLY A 15 -5.522 22.873 -14.910 1.00 25.34 C ATOM 212 O GLY A 15 -6.611 22.472 -15.319 1.00 45.34 O ATOM 0 H GLY A 15 -3.156 22.420 -13.141 1.00 23.00 H new ATOM 0 HA2 GLY A 15 -6.064 22.492 -12.875 1.00 42.01 H new ATOM 0 HA3 GLY A 15 -4.964 23.840 -13.085 1.00 42.01 H new ATOM 216 N ALA A 16 -4.581 23.360 -15.712 1.00 62.53 N ATOM 217 CA ALA A 16 -4.779 23.451 -17.154 1.00 23.15 C ATOM 218 C ALA A 16 -5.234 22.115 -17.731 1.00 15.12 C ATOM 219 O ALA A 16 -6.174 22.060 -18.525 1.00 61.10 O ATOM 220 CB ALA A 16 -3.498 23.913 -17.834 1.00 35.22 C ATOM 0 H ALA A 16 -3.675 23.697 -15.388 1.00 62.53 H new ATOM 0 HA ALA A 16 -5.563 24.184 -17.343 1.00 23.15 H new ATOM 0 HB1 ALA A 16 -3.660 23.977 -18.910 1.00 35.22 H new ATOM 0 HB2 ALA A 16 -3.216 24.894 -17.451 1.00 35.22 H new ATOM 0 HB3 ALA A 16 -2.700 23.200 -17.629 1.00 35.22 H new ATOM 226 N ILE A 17 -4.563 21.042 -17.327 1.00 73.35 N ATOM 227 CA ILE A 17 -4.900 19.706 -17.805 1.00 55.41 C ATOM 228 C ILE A 17 -6.353 19.362 -17.494 1.00 51.03 C ATOM 229 O ILE A 17 -7.026 18.697 -18.281 1.00 61.21 O ATOM 230 CB ILE A 17 -3.986 18.637 -17.179 1.00 42.01 C ATOM 231 CG1 ILE A 17 -2.516 18.990 -17.415 1.00 41.23 C ATOM 232 CG2 ILE A 17 -4.305 17.265 -17.753 1.00 74.13 C ATOM 233 CD1 ILE A 17 -1.551 17.992 -16.816 1.00 22.42 C ATOM 0 H ILE A 17 -3.783 21.071 -16.670 1.00 73.35 H new ATOM 0 HA ILE A 17 -4.753 19.710 -18.885 1.00 55.41 H new ATOM 0 HB ILE A 17 -4.166 18.611 -16.104 1.00 42.01 H new ATOM 0 HG12 ILE A 17 -2.335 19.059 -18.488 1.00 41.23 H new ATOM 0 HG13 ILE A 17 -2.315 19.975 -16.994 1.00 41.23 H new ATOM 0 HG21 ILE A 17 -3.650 16.520 -17.300 1.00 74.13 H new ATOM 0 HG22 ILE A 17 -5.344 17.013 -17.539 1.00 74.13 H new ATOM 0 HG23 ILE A 17 -4.150 17.277 -18.832 1.00 74.13 H new ATOM 0 HD11 ILE A 17 -0.528 18.306 -17.022 1.00 22.42 H new ATOM 0 HD12 ILE A 17 -1.704 17.940 -15.738 1.00 22.42 H new ATOM 0 HD13 ILE A 17 -1.724 17.010 -17.255 1.00 22.42 H new ATOM 245 N ALA A 18 -6.831 19.821 -16.342 1.00 41.23 N ATOM 246 CA ALA A 18 -8.205 19.565 -15.929 1.00 51.30 C ATOM 247 C ALA A 18 -9.174 20.515 -16.625 1.00 62.15 C ATOM 248 O ALA A 18 -10.344 20.188 -16.822 1.00 64.21 O ATOM 249 CB ALA A 18 -8.334 19.691 -14.418 1.00 41.22 C ATOM 0 H ALA A 18 -6.287 20.372 -15.678 1.00 41.23 H new ATOM 0 HA ALA A 18 -8.462 18.547 -16.221 1.00 51.30 H new ATOM 0 HB1 ALA A 18 -9.365 19.497 -14.123 1.00 41.22 H new ATOM 0 HB2 ALA A 18 -7.677 18.968 -13.935 1.00 41.22 H new ATOM 0 HB3 ALA A 18 -8.052 20.698 -14.112 1.00 41.22 H new ATOM 255 N GLU A 19 -8.678 21.692 -16.995 1.00 75.14 N ATOM 256 CA GLU A 19 -9.502 22.689 -17.669 1.00 13.04 C ATOM 257 C GLU A 19 -9.721 22.316 -19.132 1.00 72.20 C ATOM 258 O GLU A 19 -10.671 22.777 -19.767 1.00 24.44 O ATOM 259 CB GLU A 19 -8.849 24.070 -17.575 1.00 74.32 C ATOM 260 CG GLU A 19 -9.848 25.209 -17.463 1.00 14.01 C ATOM 261 CD GLU A 19 -10.500 25.281 -16.096 1.00 34.42 C ATOM 262 OE1 GLU A 19 -10.070 24.531 -15.194 1.00 1.41 O ATOM 263 OE2 GLU A 19 -11.441 26.085 -15.928 1.00 24.24 O ATOM 0 H GLU A 19 -7.711 21.978 -16.840 1.00 75.14 H new ATOM 0 HA GLU A 19 -10.471 22.718 -17.171 1.00 13.04 H new ATOM 0 HB2 GLU A 19 -8.187 24.092 -16.709 1.00 74.32 H new ATOM 0 HB3 GLU A 19 -8.227 24.229 -18.456 1.00 74.32 H new ATOM 0 HG2 GLU A 19 -9.343 26.152 -17.670 1.00 14.01 H new ATOM 0 HG3 GLU A 19 -10.619 25.087 -18.223 1.00 14.01 H new ATOM 270 N HIS A 20 -8.835 21.478 -19.662 1.00 13.31 N ATOM 271 CA HIS A 20 -8.931 21.043 -21.051 1.00 22.54 C ATOM 272 C HIS A 20 -9.981 19.947 -21.205 1.00 73.22 C ATOM 273 O HIS A 20 -10.665 19.868 -22.226 1.00 32.11 O ATOM 274 CB HIS A 20 -7.574 20.538 -21.543 1.00 73.23 C ATOM 275 CG HIS A 20 -6.806 21.555 -22.329 1.00 52.25 C ATOM 276 ND1 HIS A 20 -7.143 21.925 -23.614 1.00 75.24 N ATOM 277 CD2 HIS A 20 -5.712 22.283 -22.005 1.00 52.30 C ATOM 278 CE1 HIS A 20 -6.289 22.835 -24.047 1.00 12.01 C ATOM 279 NE2 HIS A 20 -5.411 23.071 -23.089 1.00 61.40 N ATOM 0 H HIS A 20 -8.043 21.087 -19.151 1.00 13.31 H new ATOM 0 HA HIS A 20 -9.233 21.899 -21.655 1.00 22.54 H new ATOM 0 HB2 HIS A 20 -6.978 20.228 -20.685 1.00 73.23 H new ATOM 0 HB3 HIS A 20 -7.727 19.653 -22.161 1.00 73.23 H new ATOM 0 HD2 HIS A 20 -5.175 22.250 -21.068 1.00 52.30 H new ATOM 0 HE1 HIS A 20 -6.306 23.306 -25.019 1.00 12.01 H new ATOM 0 HE2 HIS A 20 -4.635 23.731 -23.145 1.00 61.40 H new ATOM 287 N PHE A 21 -10.103 19.103 -20.186 1.00 33.11 N ATOM 288 CA PHE A 21 -11.069 18.011 -20.209 1.00 71.53 C ATOM 289 C PHE A 21 -12.276 18.332 -19.332 1.00 45.32 C ATOM 290 O PHE A 21 -12.951 17.463 -18.836 1.00 43.33 O ATOM 291 CB PHE A 21 -10.413 16.711 -19.737 1.00 50.42 C ATOM 292 CG PHE A 21 -9.542 16.067 -20.778 1.00 35.13 C ATOM 293 CD1 PHE A 21 -10.105 15.381 -21.842 1.00 62.32 C ATOM 294 CD2 PHE A 21 -8.162 16.148 -20.692 1.00 20.52 C ATOM 295 CE1 PHE A 21 -9.306 14.786 -22.800 1.00 41.24 C ATOM 296 CE2 PHE A 21 -7.358 15.555 -21.647 1.00 41.34 C ATOM 297 CZ PHE A 21 -7.931 14.875 -22.704 1.00 22.43 C ATOM 0 H PHE A 21 -9.545 19.154 -19.334 1.00 33.11 H new ATOM 0 HA PHE A 21 -11.412 17.885 -21.236 1.00 71.53 H new ATOM 0 HB2 PHE A 21 -9.814 16.917 -18.850 1.00 50.42 H new ATOM 0 HB3 PHE A 21 -11.191 16.008 -19.440 1.00 50.42 H new ATOM 0 HD1 PHE A 21 -11.180 15.310 -21.924 1.00 62.32 H new ATOM 0 HD2 PHE A 21 -7.709 16.681 -19.869 1.00 20.52 H new ATOM 0 HE1 PHE A 21 -9.757 14.252 -23.623 1.00 41.24 H new ATOM 0 HE2 PHE A 21 -6.283 15.623 -21.567 1.00 41.34 H new ATOM 0 HZ PHE A 21 -7.305 14.414 -23.454 1.00 22.43 H new HETATM 307 N NH2 A 22 -12.575 19.805 -19.120 1.00 64.53 N TER 310 NH2 A 22