USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 83:sc= -1.05 USER MOD Set 1.2: A 9 CYS SG : rot -98:sc= -0.191 USER MOD Set 1.3: A 22 HIS :FLIP no HE2:sc= -7.05! C(o=-18!,f=-14!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -5.29! C(o=-14!,f=-19!) USER MOD Single : A 3 GLN : amide:sc= -0.522 K(o=-0.52,f=-3.8!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.45! USER MOD Single : A 8 CYS SG : rot -24:sc= 0.735 USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= -0.0489 (180deg=-0.609) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.302 K(o=-0.3,f=-3.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 102:sc= 0.147 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 150:sc= -1.58! USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 21.063 6.730 -0.840 1.00 0.00 N ATOM 22 CA GLN A 3 19.983 6.727 0.188 1.00 0.00 C ATOM 23 C GLN A 3 19.153 5.446 0.059 1.00 0.00 C ATOM 24 O GLN A 3 19.014 4.898 -1.017 1.00 0.00 O ATOM 25 CB GLN A 3 19.131 7.956 -0.129 1.00 0.00 C ATOM 26 CG GLN A 3 17.885 7.957 0.759 1.00 0.00 C ATOM 27 CD GLN A 3 17.873 9.220 1.622 1.00 0.00 C ATOM 28 OE1 GLN A 3 18.820 9.982 1.617 1.00 0.00 O ATOM 29 NE2 GLN A 3 16.834 9.477 2.369 1.00 0.00 N ATOM 0 HA GLN A 3 20.372 6.758 1.206 1.00 0.00 H new ATOM 0 HB2 GLN A 3 19.709 8.865 0.037 1.00 0.00 H new ATOM 0 HB3 GLN A 3 18.841 7.950 -1.180 1.00 0.00 H new ATOM 0 HG2 GLN A 3 16.987 7.916 0.143 1.00 0.00 H new ATOM 0 HG3 GLN A 3 17.877 7.071 1.393 1.00 0.00 H new ATOM 0 HE21 GLN A 3 16.039 8.838 2.374 1.00 0.00 H new ATOM 0 HE22 GLN A 3 16.817 10.317 2.948 1.00 0.00 H new ATOM 38 N CYS A 4 18.587 4.968 1.132 1.00 0.00 N ATOM 39 CA CYS A 4 17.759 3.731 1.035 1.00 0.00 C ATOM 40 C CYS A 4 16.283 4.101 0.876 1.00 0.00 C ATOM 41 O CYS A 4 15.882 5.222 1.120 1.00 0.00 O ATOM 42 CB CYS A 4 17.970 2.992 2.354 1.00 0.00 C ATOM 43 SG CYS A 4 17.040 1.438 2.319 1.00 0.00 S ATOM 0 H CYS A 4 18.660 5.375 2.064 1.00 0.00 H new ATOM 0 HA CYS A 4 18.041 3.121 0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.030 2.792 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 4 17.638 3.610 3.188 1.00 0.00 H new ATOM 0 HG CYS A 4 17.733 0.532 1.696 1.00 0.00 H new ATOM 48 N THR A 5 15.470 3.163 0.478 1.00 0.00 N ATOM 49 CA THR A 5 14.018 3.449 0.313 1.00 0.00 C ATOM 50 C THR A 5 13.244 2.135 0.245 1.00 0.00 C ATOM 51 O THR A 5 12.316 1.982 -0.524 1.00 0.00 O ATOM 52 CB THR A 5 13.904 4.215 -1.006 1.00 0.00 C ATOM 53 OG1 THR A 5 15.178 4.737 -1.360 1.00 0.00 O ATOM 54 CG2 THR A 5 12.906 5.364 -0.847 1.00 0.00 C ATOM 0 H THR A 5 15.750 2.207 0.259 1.00 0.00 H new ATOM 0 HA THR A 5 13.608 4.024 1.143 1.00 0.00 H new ATOM 0 HB THR A 5 13.556 3.541 -1.789 1.00 0.00 H new ATOM 0 HG1 THR A 5 15.107 5.227 -2.206 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.826 5.909 -1.788 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.930 4.963 -0.576 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.251 6.040 -0.064 1.00 0.00 H new ATOM 62 N PHE A 6 13.635 1.181 1.041 1.00 0.00 N ATOM 63 CA PHE A 6 12.946 -0.136 1.026 1.00 0.00 C ATOM 64 C PHE A 6 12.517 -0.552 2.434 1.00 0.00 C ATOM 65 O PHE A 6 13.201 -0.300 3.406 1.00 0.00 O ATOM 66 CB PHE A 6 13.997 -1.105 0.502 1.00 0.00 C ATOM 67 CG PHE A 6 13.484 -2.520 0.632 1.00 0.00 C ATOM 68 CD1 PHE A 6 12.731 -3.089 -0.401 1.00 0.00 C ATOM 69 CD2 PHE A 6 13.762 -3.263 1.787 1.00 0.00 C ATOM 70 CE1 PHE A 6 12.255 -4.401 -0.281 1.00 0.00 C ATOM 71 CE2 PHE A 6 13.287 -4.574 1.907 1.00 0.00 C ATOM 72 CZ PHE A 6 12.534 -5.143 0.873 1.00 0.00 C ATOM 0 H PHE A 6 14.406 1.258 1.704 1.00 0.00 H new ATOM 0 HA PHE A 6 12.041 -0.113 0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 6 14.224 -0.883 -0.541 1.00 0.00 H new ATOM 0 HB3 PHE A 6 14.925 -0.990 1.062 1.00 0.00 H new ATOM 0 HD1 PHE A 6 12.517 -2.516 -1.291 1.00 0.00 H new ATOM 0 HD2 PHE A 6 14.343 -2.824 2.585 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.673 -4.840 -1.078 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.501 -5.147 2.797 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.168 -6.155 0.966 1.00 0.00 H new ATOM 96 N CYS A 8 11.209 -0.981 6.155 1.00 0.00 N ATOM 97 CA CYS A 8 11.316 0.052 7.233 1.00 0.00 C ATOM 98 C CYS A 8 12.793 0.375 7.473 1.00 0.00 C ATOM 99 O CYS A 8 13.137 1.177 8.318 1.00 0.00 O ATOM 100 CB CYS A 8 10.693 -0.587 8.474 1.00 0.00 C ATOM 101 SG CYS A 8 10.863 -2.370 8.319 1.00 0.00 S ATOM 0 HA CYS A 8 10.812 0.983 6.975 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.191 -0.233 9.377 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.642 -0.310 8.560 1.00 0.00 H new ATOM 0 HG CYS A 8 10.974 -2.688 7.063 1.00 0.00 H new ATOM 105 N CYS A 9 13.670 -0.240 6.720 1.00 0.00 N ATOM 106 CA CYS A 9 15.122 0.031 6.884 1.00 0.00 C ATOM 107 C CYS A 9 15.412 1.463 6.451 1.00 0.00 C ATOM 108 O CYS A 9 15.895 2.271 7.220 1.00 0.00 O ATOM 109 CB CYS A 9 15.815 -0.968 5.949 1.00 0.00 C ATOM 110 SG CYS A 9 17.517 -0.432 5.624 1.00 0.00 S ATOM 0 H CYS A 9 13.437 -0.920 5.997 1.00 0.00 H new ATOM 0 HA CYS A 9 15.465 -0.078 7.913 1.00 0.00 H new ATOM 0 HB2 CYS A 9 15.817 -1.960 6.400 1.00 0.00 H new ATOM 0 HB3 CYS A 9 15.264 -1.045 5.012 1.00 0.00 H new ATOM 0 HG CYS A 9 17.564 0.201 4.489 1.00 0.00 H new ATOM 115 N GLY A 10 15.109 1.777 5.221 1.00 0.00 N ATOM 116 CA GLY A 10 15.354 3.160 4.715 1.00 0.00 C ATOM 117 C GLY A 10 16.676 3.697 5.276 1.00 0.00 C ATOM 118 O GLY A 10 16.747 4.808 5.764 1.00 0.00 O ATOM 0 H GLY A 10 14.701 1.134 4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 10 15.386 3.157 3.625 1.00 0.00 H new ATOM 0 HA3 GLY A 10 14.533 3.814 5.008 1.00 0.00 H new ATOM 122 N LYS A 11 17.725 2.922 5.204 1.00 0.00 N ATOM 123 CA LYS A 11 19.041 3.393 5.726 1.00 0.00 C ATOM 124 C LYS A 11 19.605 4.496 4.827 1.00 0.00 C ATOM 125 O LYS A 11 18.943 4.987 3.935 1.00 0.00 O ATOM 126 CB LYS A 11 19.944 2.160 5.689 1.00 0.00 C ATOM 127 CG LYS A 11 19.894 1.450 7.044 1.00 0.00 C ATOM 128 CD LYS A 11 21.060 1.925 7.913 1.00 0.00 C ATOM 129 CE LYS A 11 21.039 1.179 9.249 1.00 0.00 C ATOM 130 NZ LYS A 11 19.860 1.726 9.977 1.00 0.00 N ATOM 0 H LYS A 11 17.728 1.983 4.806 1.00 0.00 H new ATOM 0 HA LYS A 11 18.961 3.812 6.729 1.00 0.00 H new ATOM 0 HB2 LYS A 11 19.620 1.482 4.899 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.968 2.453 5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.947 1.660 7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.948 0.371 6.903 1.00 0.00 H new ATOM 0 HD2 LYS A 11 22.005 1.747 7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.986 2.999 8.083 1.00 0.00 H new ATOM 0 HE2 LYS A 11 20.946 0.103 9.099 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.960 1.345 9.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.037 1.689 11.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 19.701 2.712 9.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.018 1.159 9.750 1.00 0.00 H new ATOM 144 N ARG A 12 20.823 4.890 5.058 1.00 0.00 N ATOM 145 CA ARG A 12 21.432 5.962 4.219 1.00 0.00 C ATOM 146 C ARG A 12 22.637 5.414 3.448 1.00 0.00 C ATOM 147 O ARG A 12 23.443 4.678 3.981 1.00 0.00 O ATOM 148 CB ARG A 12 21.876 7.038 5.211 1.00 0.00 C ATOM 149 CG ARG A 12 22.741 8.073 4.490 1.00 0.00 C ATOM 150 CD ARG A 12 22.070 9.446 4.573 1.00 0.00 C ATOM 151 NE ARG A 12 22.117 9.810 6.016 1.00 0.00 N ATOM 152 CZ ARG A 12 21.767 11.008 6.398 1.00 0.00 C ATOM 153 NH1 ARG A 12 22.499 12.037 6.072 1.00 0.00 N ATOM 154 NH2 ARG A 12 20.685 11.175 7.108 1.00 0.00 N ATOM 0 H ARG A 12 21.426 4.518 5.791 1.00 0.00 H new ATOM 0 HA ARG A 12 20.733 6.352 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 12 21.005 7.521 5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 12 22.438 6.585 6.028 1.00 0.00 H new ATOM 0 HG2 ARG A 12 23.732 8.113 4.942 1.00 0.00 H new ATOM 0 HG3 ARG A 12 22.878 7.786 3.447 1.00 0.00 H new ATOM 0 HD2 ARG A 12 22.596 10.180 3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 12 21.043 9.406 4.209 1.00 0.00 H new ATOM 0 HE ARG A 12 22.423 9.123 6.706 1.00 0.00 H new ATOM 0 HH11 ARG A 12 23.345 11.906 5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 12 22.225 12.973 6.371 1.00 0.00 H new ATOM 0 HH21 ARG A 12 20.114 10.370 7.364 1.00 0.00 H new ATOM 0 HH22 ARG A 12 20.411 12.111 7.407 1.00 0.00 H new ATOM 168 N PHE A 13 22.769 5.770 2.198 1.00 0.00 N ATOM 169 CA PHE A 13 23.925 5.272 1.401 1.00 0.00 C ATOM 170 C PHE A 13 24.946 6.394 1.204 1.00 0.00 C ATOM 171 O PHE A 13 24.595 7.546 1.043 1.00 0.00 O ATOM 172 CB PHE A 13 23.336 4.831 0.061 1.00 0.00 C ATOM 173 CG PHE A 13 22.241 3.815 0.293 1.00 0.00 C ATOM 174 CD1 PHE A 13 22.189 3.101 1.497 1.00 0.00 C ATOM 175 CD2 PHE A 13 21.280 3.582 -0.698 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.180 2.158 1.709 1.00 0.00 C ATOM 177 CE2 PHE A 13 20.269 2.638 -0.487 1.00 0.00 C ATOM 178 CZ PHE A 13 20.219 1.925 0.716 1.00 0.00 C ATOM 0 H PHE A 13 22.127 6.383 1.696 1.00 0.00 H new ATOM 0 HA PHE A 13 24.445 4.452 1.896 1.00 0.00 H new ATOM 0 HB2 PHE A 13 22.937 5.694 -0.473 1.00 0.00 H new ATOM 0 HB3 PHE A 13 24.117 4.401 -0.566 1.00 0.00 H new ATOM 0 HD1 PHE A 13 22.930 3.280 2.262 1.00 0.00 H new ATOM 0 HD2 PHE A 13 21.319 4.132 -1.627 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.141 1.609 2.638 1.00 0.00 H new ATOM 0 HE2 PHE A 13 19.528 2.460 -1.252 1.00 0.00 H new ATOM 0 HZ PHE A 13 19.440 1.195 0.879 1.00 0.00 H new ATOM 188 N SER A 14 26.208 6.068 1.222 1.00 0.00 N ATOM 189 CA SER A 14 27.253 7.117 1.042 1.00 0.00 C ATOM 190 C SER A 14 27.799 7.087 -0.388 1.00 0.00 C ATOM 191 O SER A 14 28.030 8.114 -0.995 1.00 0.00 O ATOM 192 CB SER A 14 28.351 6.755 2.042 1.00 0.00 C ATOM 193 OG SER A 14 28.913 7.948 2.573 1.00 0.00 O ATOM 0 H SER A 14 26.562 5.121 1.354 1.00 0.00 H new ATOM 0 HA SER A 14 26.862 8.121 1.208 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.940 6.144 2.845 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.123 6.162 1.553 1.00 0.00 H new ATOM 0 HG SER A 14 29.616 7.720 3.216 1.00 0.00 H new ATOM 199 N LEU A 15 28.009 5.919 -0.931 1.00 0.00 N ATOM 200 CA LEU A 15 28.543 5.830 -2.321 1.00 0.00 C ATOM 201 C LEU A 15 28.118 4.509 -2.967 1.00 0.00 C ATOM 202 O LEU A 15 27.535 3.654 -2.330 1.00 0.00 O ATOM 203 CB LEU A 15 30.063 5.890 -2.163 1.00 0.00 C ATOM 204 CG LEU A 15 30.698 6.402 -3.458 1.00 0.00 C ATOM 205 CD1 LEU A 15 30.046 7.726 -3.862 1.00 0.00 C ATOM 206 CD2 LEU A 15 32.196 6.621 -3.237 1.00 0.00 C ATOM 0 H LEU A 15 27.835 5.024 -0.474 1.00 0.00 H new ATOM 0 HA LEU A 15 28.169 6.628 -2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.326 6.547 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.452 4.901 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 15 30.548 5.668 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.500 8.089 -4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.978 7.573 -4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.195 8.461 -3.071 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.650 6.986 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.343 7.355 -2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.663 5.679 -2.950 1.00 0.00 H new ATOM 218 N ASP A 16 28.402 4.339 -4.228 1.00 0.00 N ATOM 219 CA ASP A 16 28.009 3.078 -4.919 1.00 0.00 C ATOM 220 C ASP A 16 28.461 1.865 -4.101 1.00 0.00 C ATOM 221 O ASP A 16 27.673 1.002 -3.769 1.00 0.00 O ATOM 222 CB ASP A 16 28.724 3.130 -6.269 1.00 0.00 C ATOM 223 CG ASP A 16 28.782 1.728 -6.879 1.00 0.00 C ATOM 224 OD1 ASP A 16 27.736 1.222 -7.251 1.00 0.00 O ATOM 225 OD2 ASP A 16 29.871 1.184 -6.963 1.00 0.00 O ATOM 0 H ASP A 16 28.890 5.019 -4.811 1.00 0.00 H new ATOM 0 HA ASP A 16 26.930 2.986 -5.039 1.00 0.00 H new ATOM 0 HB2 ASP A 16 28.200 3.808 -6.942 1.00 0.00 H new ATOM 0 HB3 ASP A 16 29.733 3.523 -6.142 1.00 0.00 H new ATOM 230 N PHE A 17 29.718 1.788 -3.766 1.00 0.00 N ATOM 231 CA PHE A 17 30.188 0.625 -2.964 1.00 0.00 C ATOM 232 C PHE A 17 29.228 0.393 -1.797 1.00 0.00 C ATOM 233 O PHE A 17 28.664 -0.673 -1.648 1.00 0.00 O ATOM 234 CB PHE A 17 31.576 1.017 -2.462 1.00 0.00 C ATOM 235 CG PHE A 17 31.974 0.120 -1.313 1.00 0.00 C ATOM 236 CD1 PHE A 17 32.452 -1.172 -1.566 1.00 0.00 C ATOM 237 CD2 PHE A 17 31.867 0.581 0.005 1.00 0.00 C ATOM 238 CE1 PHE A 17 32.822 -2.003 -0.502 1.00 0.00 C ATOM 239 CE2 PHE A 17 32.237 -0.250 1.069 1.00 0.00 C ATOM 240 CZ PHE A 17 32.714 -1.542 0.816 1.00 0.00 C ATOM 0 H PHE A 17 30.434 2.472 -4.010 1.00 0.00 H new ATOM 0 HA PHE A 17 30.224 -0.299 -3.541 1.00 0.00 H new ATOM 0 HB2 PHE A 17 32.303 0.933 -3.270 1.00 0.00 H new ATOM 0 HB3 PHE A 17 31.576 2.058 -2.140 1.00 0.00 H new ATOM 0 HD1 PHE A 17 32.535 -1.527 -2.582 1.00 0.00 H new ATOM 0 HD2 PHE A 17 31.499 1.577 0.201 1.00 0.00 H new ATOM 0 HE1 PHE A 17 33.191 -2.999 -0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 17 32.155 0.106 2.085 1.00 0.00 H new ATOM 0 HZ PHE A 17 32.999 -2.183 1.637 1.00 0.00 H new ATOM 250 N ASN A 18 29.024 1.389 -0.980 1.00 0.00 N ATOM 251 CA ASN A 18 28.084 1.229 0.163 1.00 0.00 C ATOM 252 C ASN A 18 26.649 1.174 -0.366 1.00 0.00 C ATOM 253 O ASN A 18 25.735 0.763 0.321 1.00 0.00 O ATOM 254 CB ASN A 18 28.293 2.471 1.030 1.00 0.00 C ATOM 255 CG ASN A 18 28.929 2.065 2.360 1.00 0.00 C ATOM 256 OD1 ASN A 18 29.256 0.913 2.564 1.00 0.00 O ATOM 257 ND2 ASN A 18 29.120 2.970 3.281 1.00 0.00 N ATOM 0 H ASN A 18 29.467 2.305 -1.055 1.00 0.00 H new ATOM 0 HA ASN A 18 28.259 0.314 0.729 1.00 0.00 H new ATOM 0 HB2 ASN A 18 28.933 3.185 0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 18 27.339 2.968 1.208 1.00 0.00 H new ATOM 0 HD21 ASN A 18 29.544 2.710 4.172 1.00 0.00 H new ATOM 0 HD22 ASN A 18 28.846 3.937 3.110 1.00 0.00 H new ATOM 264 N LEU A 19 26.452 1.585 -1.590 1.00 0.00 N ATOM 265 CA LEU A 19 25.084 1.558 -2.181 1.00 0.00 C ATOM 266 C LEU A 19 24.648 0.113 -2.428 1.00 0.00 C ATOM 267 O LEU A 19 23.601 -0.315 -1.985 1.00 0.00 O ATOM 268 CB LEU A 19 25.211 2.301 -3.510 1.00 0.00 C ATOM 269 CG LEU A 19 23.818 2.576 -4.076 1.00 0.00 C ATOM 270 CD1 LEU A 19 23.202 1.263 -4.564 1.00 0.00 C ATOM 271 CD2 LEU A 19 22.931 3.170 -2.980 1.00 0.00 C ATOM 0 H LEU A 19 27.182 1.939 -2.207 1.00 0.00 H new ATOM 0 HA LEU A 19 24.343 2.014 -1.524 1.00 0.00 H new ATOM 0 HB2 LEU A 19 25.748 3.239 -3.365 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.791 1.708 -4.216 1.00 0.00 H new ATOM 0 HG LEU A 19 23.895 3.278 -4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 19 22.208 1.455 -4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.833 0.832 -5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.126 0.565 -3.730 1.00 0.00 H new ATOM 0 HD21 LEU A 19 21.937 3.366 -3.383 1.00 0.00 H new ATOM 0 HD22 LEU A 19 22.854 2.465 -2.152 1.00 0.00 H new ATOM 0 HD23 LEU A 19 23.369 4.102 -2.623 1.00 0.00 H new ATOM 283 N LYS A 20 25.446 -0.643 -3.135 1.00 0.00 N ATOM 284 CA LYS A 20 25.074 -2.059 -3.409 1.00 0.00 C ATOM 285 C LYS A 20 25.394 -2.924 -2.191 1.00 0.00 C ATOM 286 O LYS A 20 24.681 -3.854 -1.873 1.00 0.00 O ATOM 287 CB LYS A 20 25.928 -2.473 -4.607 1.00 0.00 C ATOM 288 CG LYS A 20 25.077 -3.289 -5.583 1.00 0.00 C ATOM 289 CD LYS A 20 25.927 -3.689 -6.791 1.00 0.00 C ATOM 290 CE LYS A 20 26.982 -4.709 -6.357 1.00 0.00 C ATOM 291 NZ LYS A 20 28.286 -4.101 -6.743 1.00 0.00 N ATOM 0 H LYS A 20 26.336 -0.341 -3.533 1.00 0.00 H new ATOM 0 HA LYS A 20 24.010 -2.178 -3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.326 -1.589 -5.106 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.782 -3.062 -4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.689 -4.179 -5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.216 -2.704 -5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 20 25.294 -4.114 -7.570 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.410 -2.809 -7.217 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.935 -4.894 -5.284 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.831 -5.668 -6.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.060 -4.742 -6.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.305 -3.943 -7.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.405 -3.193 -6.251 1.00 0.00 H new ATOM 305 N THR A 21 26.456 -2.617 -1.499 1.00 0.00 N ATOM 306 CA THR A 21 26.809 -3.411 -0.298 1.00 0.00 C ATOM 307 C THR A 21 25.638 -3.377 0.688 1.00 0.00 C ATOM 308 O THR A 21 25.538 -4.195 1.581 1.00 0.00 O ATOM 309 CB THR A 21 28.045 -2.707 0.272 1.00 0.00 C ATOM 310 OG1 THR A 21 29.211 -3.225 -0.353 1.00 0.00 O ATOM 311 CG2 THR A 21 28.133 -2.935 1.779 1.00 0.00 C ATOM 0 H THR A 21 27.092 -1.850 -1.716 1.00 0.00 H new ATOM 0 HA THR A 21 27.012 -4.461 -0.510 1.00 0.00 H new ATOM 0 HB THR A 21 27.966 -1.637 0.079 1.00 0.00 H new ATOM 0 HG1 THR A 21 29.526 -2.593 -1.032 1.00 0.00 H new ATOM 0 HG21 THR A 21 29.015 -2.430 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 21 27.241 -2.535 2.260 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.206 -4.004 1.982 1.00 0.00 H new ATOM 319 N HIS A 22 24.750 -2.433 0.526 1.00 0.00 N ATOM 320 CA HIS A 22 23.584 -2.345 1.448 1.00 0.00 C ATOM 321 C HIS A 22 22.328 -2.908 0.784 1.00 0.00 C ATOM 322 O HIS A 22 21.840 -3.956 1.154 1.00 0.00 O ATOM 323 CB HIS A 22 23.395 -0.859 1.735 1.00 0.00 C ATOM 324 CG HIS A 22 22.118 -0.682 2.502 1.00 0.00 C ATOM 325 ND1 HIS A 22 20.807 -0.612 2.102 1.00 0.00 N flip ATOM 326 CD2 HIS A 22 22.100 -0.600 3.882 1.00 0.00 C flip ATOM 327 CE1 HIS A 22 19.989 -0.495 3.219 1.00 0.00 C flip ATOM 328 NE2 HIS A 22 20.814 -0.494 4.264 1.00 0.00 N flip ATOM 0 H HIS A 22 24.782 -1.721 -0.204 1.00 0.00 H new ATOM 0 HA HIS A 22 23.755 -2.920 2.358 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.238 -0.474 2.308 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.359 -0.295 0.803 1.00 0.00 H new ATOM 0 HD1 HIS A 22 20.483 -0.641 1.135 1.00 0.00 H new ATOM 0 HD2 HIS A 22 22.961 -0.618 4.534 1.00 0.00 H new ATOM 0 HE1 HIS A 22 18.912 -0.421 3.236 1.00 0.00 H new ATOM 336 N VAL A 23 21.794 -2.221 -0.191 1.00 0.00 N ATOM 337 CA VAL A 23 20.560 -2.731 -0.861 1.00 0.00 C ATOM 338 C VAL A 23 20.668 -4.241 -1.103 1.00 0.00 C ATOM 339 O VAL A 23 19.676 -4.935 -1.202 1.00 0.00 O ATOM 340 CB VAL A 23 20.480 -1.974 -2.185 1.00 0.00 C ATOM 341 CG1 VAL A 23 20.438 -0.470 -1.911 1.00 0.00 C ATOM 342 CG2 VAL A 23 21.707 -2.305 -3.036 1.00 0.00 C ATOM 0 H VAL A 23 22.154 -1.337 -0.550 1.00 0.00 H new ATOM 0 HA VAL A 23 19.669 -2.575 -0.253 1.00 0.00 H new ATOM 0 HB VAL A 23 19.577 -2.270 -2.719 1.00 0.00 H new ATOM 0 HG11 VAL A 23 20.381 0.071 -2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 23 19.563 -0.235 -1.305 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.340 -0.172 -1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 23 21.651 -1.765 -3.981 1.00 0.00 H new ATOM 0 HG22 VAL A 23 22.610 -2.009 -2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 23 21.736 -3.377 -3.232 1.00 0.00 H new ATOM 352 N LYS A 24 21.866 -4.755 -1.196 1.00 0.00 N ATOM 353 CA LYS A 24 22.036 -6.218 -1.429 1.00 0.00 C ATOM 354 C LYS A 24 21.067 -7.022 -0.557 1.00 0.00 C ATOM 355 O LYS A 24 20.704 -8.130 -0.890 1.00 0.00 O ATOM 356 CB LYS A 24 23.484 -6.515 -1.037 1.00 0.00 C ATOM 357 CG LYS A 24 23.681 -8.028 -0.918 1.00 0.00 C ATOM 358 CD LYS A 24 25.091 -8.320 -0.401 1.00 0.00 C ATOM 359 CE LYS A 24 25.143 -9.741 0.166 1.00 0.00 C ATOM 360 NZ LYS A 24 26.261 -10.404 -0.560 1.00 0.00 N ATOM 0 H LYS A 24 22.734 -4.224 -1.121 1.00 0.00 H new ATOM 0 HA LYS A 24 21.825 -6.494 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 24 24.165 -6.107 -1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.722 -6.031 -0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.939 -8.450 -0.240 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.532 -8.502 -1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 24 25.815 -8.213 -1.208 1.00 0.00 H new ATOM 0 HD3 LYS A 24 25.364 -7.599 0.370 1.00 0.00 H new ATOM 0 HE2 LYS A 24 25.322 -9.731 1.241 1.00 0.00 H new ATOM 0 HE3 LYS A 24 24.201 -10.265 0.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 26.359 -11.384 -0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 26.060 -10.405 -1.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 27.146 -9.887 -0.382 1.00 0.00 H new ATOM 374 N ILE A 25 20.637 -6.480 0.552 1.00 0.00 N ATOM 375 CA ILE A 25 19.681 -7.233 1.418 1.00 0.00 C ATOM 376 C ILE A 25 18.284 -7.158 0.811 1.00 0.00 C ATOM 377 O ILE A 25 17.684 -8.161 0.479 1.00 0.00 O ATOM 378 CB ILE A 25 19.696 -6.529 2.767 1.00 0.00 C ATOM 379 CG1 ILE A 25 21.137 -6.256 3.195 1.00 0.00 C ATOM 380 CG2 ILE A 25 19.015 -7.416 3.810 1.00 0.00 C ATOM 381 CD1 ILE A 25 21.292 -4.769 3.500 1.00 0.00 C ATOM 0 H ILE A 25 20.903 -5.557 0.894 1.00 0.00 H new ATOM 0 HA ILE A 25 19.956 -8.283 1.512 1.00 0.00 H new ATOM 0 HB ILE A 25 19.162 -5.583 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 25 21.387 -6.849 4.075 1.00 0.00 H new ATOM 0 HG13 ILE A 25 21.827 -6.552 2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 25 19.025 -6.913 4.777 1.00 0.00 H new ATOM 0 HG22 ILE A 25 17.984 -7.605 3.510 1.00 0.00 H new ATOM 0 HG23 ILE A 25 19.550 -8.363 3.888 1.00 0.00 H new ATOM 0 HD11 ILE A 25 22.318 -4.565 3.806 1.00 0.00 H new ATOM 0 HD12 ILE A 25 21.058 -4.188 2.608 1.00 0.00 H new ATOM 0 HD13 ILE A 25 20.611 -4.490 4.304 1.00 0.00 H new ATOM 393 N HIS A 26 17.771 -5.972 0.643 1.00 0.00 N ATOM 394 CA HIS A 26 16.421 -5.835 0.032 1.00 0.00 C ATOM 395 C HIS A 26 16.403 -6.629 -1.268 1.00 0.00 C ATOM 396 O HIS A 26 15.370 -7.058 -1.742 1.00 0.00 O ATOM 397 CB HIS A 26 16.243 -4.340 -0.237 1.00 0.00 C ATOM 398 CG HIS A 26 16.659 -3.559 0.979 1.00 0.00 C ATOM 399 ND1 HIS A 26 16.674 -4.120 2.247 1.00 0.00 N ATOM 400 CD2 HIS A 26 17.088 -2.264 1.136 1.00 0.00 C ATOM 401 CE1 HIS A 26 17.099 -3.174 3.104 1.00 0.00 C ATOM 402 NE2 HIS A 26 17.360 -2.026 2.481 1.00 0.00 N ATOM 0 H HIS A 26 18.225 -5.096 0.901 1.00 0.00 H new ATOM 0 HA HIS A 26 15.619 -6.210 0.669 1.00 0.00 H new ATOM 0 HB2 HIS A 26 16.842 -4.041 -1.097 1.00 0.00 H new ATOM 0 HB3 HIS A 26 15.203 -4.125 -0.482 1.00 0.00 H new ATOM 0 HD1 HIS A 26 16.411 -5.076 2.486 1.00 0.00 H new ATOM 0 HD2 HIS A 26 17.197 -1.542 0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 26 17.214 -3.327 4.167 1.00 0.00 H new ATOM 410 N THR A 27 17.558 -6.842 -1.836 1.00 0.00 N ATOM 411 CA THR A 27 17.641 -7.624 -3.093 1.00 0.00 C ATOM 412 C THR A 27 18.118 -9.042 -2.776 1.00 0.00 C ATOM 413 O THR A 27 17.962 -9.953 -3.565 1.00 0.00 O ATOM 414 CB THR A 27 18.667 -6.887 -3.956 1.00 0.00 C ATOM 415 OG1 THR A 27 19.957 -7.029 -3.379 1.00 0.00 O ATOM 416 CG2 THR A 27 18.300 -5.405 -4.034 1.00 0.00 C ATOM 0 H THR A 27 18.451 -6.504 -1.478 1.00 0.00 H new ATOM 0 HA THR A 27 16.681 -7.709 -3.602 1.00 0.00 H new ATOM 0 HB THR A 27 18.670 -7.311 -4.960 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.635 -7.011 -4.086 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.032 -4.881 -4.649 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.310 -5.298 -4.477 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.296 -4.978 -3.031 1.00 0.00 H new ATOM 424 N GLY A 28 18.702 -9.236 -1.621 1.00 0.00 N ATOM 425 CA GLY A 28 19.189 -10.595 -1.253 1.00 0.00 C ATOM 426 C GLY A 28 18.231 -11.226 -0.240 1.00 0.00 C ATOM 427 O GLY A 28 18.438 -11.026 0.945 1.00 0.00 O ATOM 428 OXT GLY A 28 17.307 -11.897 -0.668 1.00 0.00 O ATOM 0 H GLY A 28 18.861 -8.512 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.258 -11.221 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 28 20.191 -10.531 -0.830 1.00 0.00 H new