USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 164 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 1 GLU N :NH3+ -170:sc= -0.994! (180deg=-1.46!) USER MOD Single : A 2 ASN : amide:sc= -0.413 K(o=-0.41,f=-3.2!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -154:sc=-0.00879 (180deg=-0.356) USER MOD Single : A 14 THR OG1 : rot -169:sc= -0.964 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.502 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 8.360 -5.407 10.403 1.00 0.00 N ATOM 2 CA GLU A 1 9.390 -4.643 11.158 1.00 0.00 C ATOM 3 C GLU A 1 10.088 -3.627 10.261 1.00 0.00 C ATOM 4 O GLU A 1 10.374 -2.506 10.682 1.00 0.00 O ATOM 5 CB GLU A 1 10.414 -5.625 11.738 1.00 0.00 C ATOM 6 CG GLU A 1 10.113 -7.086 11.436 1.00 0.00 C ATOM 7 CD GLU A 1 10.641 -8.021 12.507 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.046 -8.063 13.604 1.00 0.00 O ATOM 9 OE2 GLU A 1 11.650 -8.710 12.249 1.00 0.00 O ATOM 0 H1 GLU A 1 7.787 -5.967 11.067 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.745 -4.745 9.888 1.00 0.00 H new ATOM 0 H3 GLU A 1 8.827 -6.044 9.726 1.00 0.00 H new ATOM 0 HA GLU A 1 8.902 -4.095 11.964 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.400 -5.379 11.345 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.459 -5.490 12.819 1.00 0.00 H new ATOM 0 HG2 GLU A 1 9.035 -7.219 11.341 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.553 -7.353 10.475 1.00 0.00 H new ATOM 18 N ASN A 2 10.361 -4.026 9.022 1.00 0.00 N ATOM 19 CA ASN A 2 11.026 -3.150 8.066 1.00 0.00 C ATOM 20 C ASN A 2 10.010 -2.306 7.302 1.00 0.00 C ATOM 21 O ASN A 2 10.116 -2.133 6.087 1.00 0.00 O ATOM 22 CB ASN A 2 11.866 -3.973 7.087 1.00 0.00 C ATOM 23 CG ASN A 2 13.327 -3.563 7.089 1.00 0.00 C ATOM 24 OD1 ASN A 2 13.717 -2.616 7.771 1.00 0.00 O ATOM 25 ND2 ASN A 2 14.142 -4.277 6.322 1.00 0.00 N ATOM 0 H ASN A 2 10.131 -4.951 8.658 1.00 0.00 H new ATOM 0 HA ASN A 2 11.682 -2.479 8.621 1.00 0.00 H new ATOM 0 HB2 ASN A 2 11.788 -5.029 7.345 1.00 0.00 H new ATOM 0 HB3 ASN A 2 11.461 -3.860 6.081 1.00 0.00 H new ATOM 0 HD21 ASN A 2 15.135 -4.048 6.282 1.00 0.00 H new ATOM 0 HD22 ASN A 2 13.775 -5.054 5.773 1.00 0.00 H new ATOM 32 N PHE A 3 9.026 -1.779 8.026 1.00 0.00 N ATOM 33 CA PHE A 3 7.989 -0.950 7.424 1.00 0.00 C ATOM 34 C PHE A 3 7.433 0.046 8.437 1.00 0.00 C ATOM 35 O PHE A 3 6.909 -0.343 9.480 1.00 0.00 O ATOM 36 CB PHE A 3 6.856 -1.822 6.877 1.00 0.00 C ATOM 37 CG PHE A 3 7.022 -2.193 5.431 1.00 0.00 C ATOM 38 CD1 PHE A 3 7.130 -1.210 4.459 1.00 0.00 C ATOM 39 CD2 PHE A 3 7.068 -3.522 5.043 1.00 0.00 C ATOM 40 CE1 PHE A 3 7.281 -1.548 3.126 1.00 0.00 C ATOM 41 CE2 PHE A 3 7.219 -3.866 3.714 1.00 0.00 C ATOM 42 CZ PHE A 3 7.326 -2.877 2.754 1.00 0.00 C ATOM 0 H PHE A 3 8.926 -1.913 9.032 1.00 0.00 H new ATOM 0 HA PHE A 3 8.439 -0.395 6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.792 -2.733 7.471 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.911 -1.293 7.001 1.00 0.00 H new ATOM 0 HD1 PHE A 3 7.096 -0.169 4.746 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.985 -4.299 5.789 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.364 -0.774 2.378 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.253 -4.906 3.425 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.445 -3.144 1.714 1.00 0.00 H new ATOM 52 N VAL A 4 7.552 1.332 8.122 1.00 0.00 N ATOM 53 CA VAL A 4 7.061 2.384 9.005 1.00 0.00 C ATOM 54 C VAL A 4 5.969 3.205 8.329 1.00 0.00 C ATOM 55 O VAL A 4 4.976 3.573 8.957 1.00 0.00 O ATOM 56 CB VAL A 4 8.197 3.325 9.448 1.00 0.00 C ATOM 57 CG1 VAL A 4 9.044 2.668 10.526 1.00 0.00 C ATOM 58 CG2 VAL A 4 9.055 3.728 8.258 1.00 0.00 C ATOM 0 H VAL A 4 7.984 1.670 7.262 1.00 0.00 H new ATOM 0 HA VAL A 4 6.648 1.889 9.884 1.00 0.00 H new ATOM 0 HB VAL A 4 7.752 4.228 9.866 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.842 3.347 10.827 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.420 2.437 11.389 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.479 1.748 10.136 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.852 4.393 8.592 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.491 2.837 7.806 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.438 4.243 7.522 1.00 0.00 H new ATOM 68 N GLY A 5 6.159 3.488 7.044 1.00 0.00 N ATOM 69 CA GLY A 5 5.182 4.263 6.303 1.00 0.00 C ATOM 70 C GLY A 5 4.730 3.564 5.036 1.00 0.00 C ATOM 71 O GLY A 5 5.537 3.296 4.146 1.00 0.00 O ATOM 0 H GLY A 5 6.972 3.194 6.503 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.317 4.454 6.938 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.610 5.232 6.047 1.00 0.00 H new ATOM 75 N GLY A 6 3.437 3.268 4.955 1.00 0.00 N ATOM 76 CA GLY A 6 2.903 2.600 3.784 1.00 0.00 C ATOM 77 C GLY A 6 2.002 1.433 4.137 1.00 0.00 C ATOM 78 O GLY A 6 1.445 1.378 5.234 1.00 0.00 O ATOM 0 H GLY A 6 2.750 3.479 5.679 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.343 3.318 3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.727 2.244 3.166 1.00 0.00 H new ATOM 82 N CYS A 7 1.856 0.500 3.202 1.00 0.00 N ATOM 83 CA CYS A 7 1.017 -0.672 3.408 1.00 0.00 C ATOM 84 C CYS A 7 1.861 -1.903 3.718 1.00 0.00 C ATOM 85 O CYS A 7 3.091 -1.855 3.669 1.00 0.00 O ATOM 86 CB CYS A 7 0.163 -0.923 2.168 1.00 0.00 C ATOM 87 SG CYS A 7 -1.013 0.417 1.788 1.00 0.00 S ATOM 0 H CYS A 7 2.311 0.535 2.290 1.00 0.00 H new ATOM 0 HA CYS A 7 0.368 -0.482 4.262 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.821 -1.068 1.311 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.392 -1.851 2.305 1.00 0.00 H new ATOM 92 N ALA A 8 1.190 -3.005 4.034 1.00 0.00 N ATOM 93 CA ALA A 8 1.868 -4.255 4.352 1.00 0.00 C ATOM 94 C ALA A 8 2.130 -5.074 3.096 1.00 0.00 C ATOM 95 O ALA A 8 1.822 -4.646 1.983 1.00 0.00 O ATOM 96 CB ALA A 8 1.048 -5.060 5.347 1.00 0.00 C ATOM 0 H ALA A 8 0.172 -3.057 4.077 1.00 0.00 H new ATOM 0 HA ALA A 8 2.831 -4.012 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.566 -5.991 5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.918 -4.483 6.262 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.072 -5.284 4.917 1.00 0.00 H new ATOM 102 N THR A 9 2.705 -6.255 3.289 1.00 0.00 N ATOM 103 CA THR A 9 3.022 -7.151 2.182 1.00 0.00 C ATOM 104 C THR A 9 1.800 -7.410 1.305 1.00 0.00 C ATOM 105 O THR A 9 1.869 -7.301 0.081 1.00 0.00 O ATOM 106 CB THR A 9 3.565 -8.498 2.693 1.00 0.00 C ATOM 107 OG1 THR A 9 4.596 -8.274 3.662 1.00 0.00 O ATOM 108 CG2 THR A 9 4.116 -9.333 1.546 1.00 0.00 C ATOM 0 H THR A 9 2.963 -6.617 4.207 1.00 0.00 H new ATOM 0 HA THR A 9 3.789 -6.655 1.587 1.00 0.00 H new ATOM 0 HB THR A 9 2.742 -9.043 3.155 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.935 -9.135 3.984 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.493 -10.279 1.933 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.323 -9.527 0.824 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.927 -8.792 1.058 1.00 0.00 H new ATOM 116 N GLY A 10 0.683 -7.758 1.937 1.00 0.00 N ATOM 117 CA GLY A 10 -0.534 -8.031 1.196 1.00 0.00 C ATOM 118 C GLY A 10 -1.425 -6.811 1.059 1.00 0.00 C ATOM 119 O GLY A 10 -2.513 -6.890 0.487 1.00 0.00 O ATOM 0 H GLY A 10 0.600 -7.856 2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.275 -8.399 0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.088 -8.826 1.696 1.00 0.00 H new ATOM 123 N PHE A 11 -0.963 -5.680 1.583 1.00 0.00 N ATOM 124 CA PHE A 11 -1.728 -4.440 1.516 1.00 0.00 C ATOM 125 C PHE A 11 -1.135 -3.489 0.481 1.00 0.00 C ATOM 126 O PHE A 11 0.083 -3.357 0.369 1.00 0.00 O ATOM 127 CB PHE A 11 -1.773 -3.768 2.889 1.00 0.00 C ATOM 128 CG PHE A 11 -2.679 -4.464 3.864 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.250 -5.594 4.542 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.959 -3.990 4.102 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.080 -6.239 5.438 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.795 -4.631 4.997 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.355 -5.756 5.666 1.00 0.00 C ATOM 0 H PHE A 11 -0.064 -5.597 2.058 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.745 -4.685 1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.765 -3.734 3.302 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.104 -2.736 2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.255 -5.975 4.368 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.308 -3.110 3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.734 -7.119 5.959 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.791 -4.252 5.173 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.006 -6.258 6.366 1.00 0.00 H new ATOM 143 N LYS A 12 -2.008 -2.830 -0.275 1.00 0.00 N ATOM 144 CA LYS A 12 -1.579 -1.889 -1.302 1.00 0.00 C ATOM 145 C LYS A 12 -2.302 -0.555 -1.148 1.00 0.00 C ATOM 146 O LYS A 12 -3.491 -0.515 -0.828 1.00 0.00 O ATOM 147 CB LYS A 12 -1.839 -2.468 -2.695 1.00 0.00 C ATOM 148 CG LYS A 12 -1.484 -1.518 -3.827 1.00 0.00 C ATOM 149 CD LYS A 12 -0.581 -2.184 -4.852 1.00 0.00 C ATOM 150 CE LYS A 12 0.644 -1.335 -5.152 1.00 0.00 C ATOM 151 NZ LYS A 12 0.275 0.040 -5.588 1.00 0.00 N ATOM 0 H LYS A 12 -3.020 -2.932 -0.194 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.509 -1.719 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.264 -3.387 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.892 -2.738 -2.776 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.396 -1.174 -4.314 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.987 -0.637 -3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.267 -3.160 -4.482 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.139 -2.357 -5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.272 -1.277 -4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.237 -1.816 -5.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.034 0.431 -6.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.609 0.005 -6.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.143 0.645 -4.753 1.00 0.00 H new ATOM 165 N ARG A 13 -1.577 0.535 -1.374 1.00 0.00 N ATOM 166 CA ARG A 13 -2.147 1.872 -1.257 1.00 0.00 C ATOM 167 C ARG A 13 -3.023 2.203 -2.460 1.00 0.00 C ATOM 168 O ARG A 13 -2.574 2.136 -3.604 1.00 0.00 O ATOM 169 CB ARG A 13 -1.034 2.913 -1.123 1.00 0.00 C ATOM 170 CG ARG A 13 -1.100 3.711 0.169 1.00 0.00 C ATOM 171 CD ARG A 13 -1.873 5.006 -0.016 1.00 0.00 C ATOM 172 NE ARG A 13 -1.360 6.074 0.838 1.00 0.00 N ATOM 173 CZ ARG A 13 -1.731 6.249 2.103 1.00 0.00 C ATOM 174 NH1 ARG A 13 -2.606 5.424 2.662 1.00 0.00 N ATOM 175 NH2 ARG A 13 -1.223 7.248 2.811 1.00 0.00 N ATOM 0 H ARG A 13 -0.592 0.519 -1.640 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.769 1.894 -0.362 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.069 2.410 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.087 3.600 -1.968 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.574 3.110 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.090 3.935 0.512 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.816 5.317 -1.059 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.926 4.836 0.209 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.679 6.722 0.442 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.997 4.652 2.121 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.888 5.561 3.633 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.547 7.883 2.386 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.508 7.382 3.781 1.00 0.00 H new ATOM 189 N THR A 14 -4.274 2.568 -2.192 1.00 0.00 N ATOM 190 CA THR A 14 -5.211 2.919 -3.252 1.00 0.00 C ATOM 191 C THR A 14 -5.018 4.367 -3.686 1.00 0.00 C ATOM 192 O THR A 14 -4.886 5.262 -2.852 1.00 0.00 O ATOM 193 CB THR A 14 -6.671 2.717 -2.808 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.764 2.778 -1.380 1.00 0.00 O ATOM 195 CG2 THR A 14 -7.207 1.380 -3.295 1.00 0.00 C ATOM 0 H THR A 14 -4.661 2.628 -1.250 1.00 0.00 H new ATOM 0 HA THR A 14 -5.005 2.255 -4.091 1.00 0.00 H new ATOM 0 HB THR A 14 -7.271 3.514 -3.247 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.653 2.478 -1.097 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.240 1.261 -2.968 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.164 1.346 -4.384 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.601 0.573 -2.883 1.00 0.00 H new ATOM 203 N ALA A 15 -4.999 4.592 -4.995 1.00 0.00 N ATOM 204 CA ALA A 15 -4.815 5.932 -5.541 1.00 0.00 C ATOM 205 C ALA A 15 -5.996 6.845 -5.217 1.00 0.00 C ATOM 206 O ALA A 15 -6.046 7.988 -5.670 1.00 0.00 O ATOM 207 CB ALA A 15 -4.604 5.861 -7.046 1.00 0.00 C ATOM 0 H ALA A 15 -5.109 3.862 -5.699 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.929 6.360 -5.072 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.468 6.867 -7.442 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.718 5.263 -7.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.474 5.401 -7.514 1.00 0.00 H new ATOM 213 N ASP A 16 -6.945 6.340 -4.433 1.00 0.00 N ATOM 214 CA ASP A 16 -8.120 7.124 -4.059 1.00 0.00 C ATOM 215 C ASP A 16 -8.619 6.744 -2.668 1.00 0.00 C ATOM 216 O ASP A 16 -9.634 7.264 -2.203 1.00 0.00 O ATOM 217 CB ASP A 16 -9.240 6.926 -5.082 1.00 0.00 C ATOM 218 CG ASP A 16 -8.783 7.175 -6.506 1.00 0.00 C ATOM 219 OD1 ASP A 16 -8.299 6.220 -7.150 1.00 0.00 O ATOM 220 OD2 ASP A 16 -8.908 8.326 -6.978 1.00 0.00 O ATOM 0 H ASP A 16 -6.925 5.397 -4.046 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.827 8.174 -4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.625 5.909 -5.001 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.065 7.599 -4.847 1.00 0.00 H new ATOM 225 N GLY A 17 -7.909 5.833 -2.007 1.00 0.00 N ATOM 226 CA GLY A 17 -8.311 5.406 -0.679 1.00 0.00 C ATOM 227 C GLY A 17 -7.158 5.368 0.304 1.00 0.00 C ATOM 228 O GLY A 17 -6.503 6.383 0.546 1.00 0.00 O ATOM 0 H GLY A 17 -7.066 5.385 -2.366 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.080 6.081 -0.303 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.760 4.415 -0.742 1.00 0.00 H new ATOM 232 N ARG A 18 -6.914 4.193 0.876 1.00 0.00 N ATOM 233 CA ARG A 18 -5.840 4.013 1.845 1.00 0.00 C ATOM 234 C ARG A 18 -5.214 2.625 1.704 1.00 0.00 C ATOM 235 O ARG A 18 -5.186 2.057 0.613 1.00 0.00 O ATOM 236 CB ARG A 18 -6.377 4.209 3.266 1.00 0.00 C ATOM 237 CG ARG A 18 -6.731 5.650 3.591 1.00 0.00 C ATOM 238 CD ARG A 18 -5.664 6.307 4.450 1.00 0.00 C ATOM 239 NE ARG A 18 -6.222 7.334 5.325 1.00 0.00 N ATOM 240 CZ ARG A 18 -5.521 8.359 5.801 1.00 0.00 C ATOM 241 NH1 ARG A 18 -4.238 8.489 5.496 1.00 0.00 N ATOM 242 NH2 ARG A 18 -6.107 9.254 6.586 1.00 0.00 N ATOM 0 H ARG A 18 -7.450 3.347 0.683 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.069 4.759 1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.263 3.588 3.399 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.631 3.858 3.979 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.852 6.213 2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.688 5.682 4.111 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.166 5.548 5.053 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.904 6.752 3.807 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.205 7.261 5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.785 7.802 4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.704 9.277 5.863 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.094 9.155 6.824 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.570 10.041 6.952 1.00 0.00 H new ATOM 256 N CYS A 19 -4.712 2.083 2.811 1.00 0.00 N ATOM 257 CA CYS A 19 -4.089 0.764 2.801 1.00 0.00 C ATOM 258 C CYS A 19 -5.142 -0.339 2.876 1.00 0.00 C ATOM 259 O CYS A 19 -5.703 -0.603 3.941 1.00 0.00 O ATOM 260 CB CYS A 19 -3.112 0.632 3.969 1.00 0.00 C ATOM 261 SG CYS A 19 -1.430 1.228 3.603 1.00 0.00 S ATOM 0 H CYS A 19 -4.725 2.537 3.724 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.543 0.655 1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.505 1.186 4.822 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.058 -0.415 4.267 1.00 0.00 H new ATOM 266 N LYS A 20 -5.401 -0.982 1.742 1.00 0.00 N ATOM 267 CA LYS A 20 -6.381 -2.060 1.679 1.00 0.00 C ATOM 268 C LYS A 20 -5.786 -3.290 0.997 1.00 0.00 C ATOM 269 O LYS A 20 -4.883 -3.168 0.169 1.00 0.00 O ATOM 270 CB LYS A 20 -7.632 -1.599 0.928 1.00 0.00 C ATOM 271 CG LYS A 20 -8.769 -1.179 1.844 1.00 0.00 C ATOM 272 CD LYS A 20 -9.668 -0.148 1.181 1.00 0.00 C ATOM 273 CE LYS A 20 -10.438 0.663 2.211 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.836 0.935 1.772 1.00 0.00 N ATOM 0 H LYS A 20 -4.945 -0.775 0.853 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.659 -2.328 2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.370 -0.762 0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.976 -2.406 0.282 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.358 -2.054 2.119 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.361 -0.767 2.767 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.065 0.521 0.566 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.369 -0.650 0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.453 0.125 3.159 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.923 1.607 2.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.327 1.490 2.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.822 1.470 0.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.336 0.035 1.627 1.00 0.00 H new ATOM 288 N PRO A 21 -6.283 -4.496 1.335 1.00 0.00 N ATOM 289 CA PRO A 21 -5.790 -5.748 0.748 1.00 0.00 C ATOM 290 C PRO A 21 -5.713 -5.686 -0.774 1.00 0.00 C ATOM 291 O PRO A 21 -6.722 -5.846 -1.463 1.00 0.00 O ATOM 292 CB PRO A 21 -6.829 -6.778 1.192 1.00 0.00 C ATOM 293 CG PRO A 21 -7.376 -6.232 2.464 1.00 0.00 C ATOM 294 CD PRO A 21 -7.362 -4.735 2.315 1.00 0.00 C ATOM 0 HA PRO A 21 -4.775 -5.979 1.072 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.612 -6.900 0.443 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.377 -7.758 1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.388 -6.597 2.642 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.771 -6.545 3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.320 -4.358 1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.159 -4.239 3.264 1.00 0.00 H new ATOM 302 N THR A 22 -4.507 -5.452 -1.290 1.00 0.00 N ATOM 303 CA THR A 22 -4.286 -5.365 -2.730 1.00 0.00 C ATOM 304 C THR A 22 -5.278 -4.407 -3.384 1.00 0.00 C ATOM 305 O THR A 22 -6.210 -4.835 -4.067 1.00 0.00 O ATOM 306 CB THR A 22 -4.393 -6.746 -3.406 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.802 -7.733 -2.453 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.061 -7.151 -4.018 1.00 0.00 C ATOM 0 H THR A 22 -3.666 -5.319 -0.728 1.00 0.00 H new ATOM 0 HA THR A 22 -3.274 -4.984 -2.869 1.00 0.00 H new ATOM 0 HB THR A 22 -5.138 -6.679 -4.199 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.868 -8.606 -2.894 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.160 -8.129 -4.490 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.766 -6.415 -4.766 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.302 -7.200 -3.237 1.00 0.00 H new ATOM 316 N PHE A 23 -5.069 -3.110 -3.170 1.00 0.00 N ATOM 317 CA PHE A 23 -5.942 -2.083 -3.734 1.00 0.00 C ATOM 318 C PHE A 23 -7.388 -2.291 -3.292 1.00 0.00 C ATOM 319 O PHE A 23 -7.749 -1.798 -2.204 1.00 0.00 O ATOM 320 CB PHE A 23 -5.854 -2.090 -5.261 1.00 0.00 C ATOM 321 CG PHE A 23 -6.341 -0.820 -5.900 1.00 0.00 C ATOM 322 CD1 PHE A 23 -7.689 -0.632 -6.163 1.00 0.00 C ATOM 323 CD2 PHE A 23 -5.450 0.187 -6.237 1.00 0.00 C ATOM 324 CE1 PHE A 23 -8.139 0.536 -6.751 1.00 0.00 C ATOM 325 CE2 PHE A 23 -5.894 1.357 -6.825 1.00 0.00 C ATOM 326 CZ PHE A 23 -7.240 1.530 -7.081 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.147 -2.945 -4.038 1.00 0.00 O ATOM 0 H PHE A 23 -4.300 -2.744 -2.608 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.606 -1.114 -3.363 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.819 -2.261 -5.556 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.437 -2.927 -5.646 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.396 -1.407 -5.906 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.397 0.056 -6.038 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -9.192 0.670 -6.952 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.190 2.134 -7.084 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.589 2.443 -7.540 1.00 0.00 H new TER 337 PHE A 23