USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 198 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 ARG N :NH3+ -133:sc= -1.8 (180deg=-4.12!) USER MOD Single : A 3 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0032) USER MOD Single : A 5 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.03) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.159 K(o=-0.16,f=-2.3!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.644 -2.088 -1.646 1.00 54.41 N ATOM 2 CA ARG A 1 3.356 -1.416 -1.518 1.00 10.01 C ATOM 3 C ARG A 1 2.444 -1.761 -2.692 1.00 12.55 C ATOM 4 O ARG A 1 1.237 -1.933 -2.522 1.00 73.02 O ATOM 5 CB ARG A 1 3.553 0.099 -1.439 1.00 13.14 C ATOM 6 CG ARG A 1 4.501 0.533 -0.333 1.00 14.24 C ATOM 7 CD ARG A 1 4.230 1.965 0.103 1.00 61.12 C ATOM 8 NE ARG A 1 5.435 2.622 0.603 1.00 32.53 N ATOM 9 CZ ARG A 1 5.566 3.940 0.703 1.00 71.33 C ATOM 10 NH1 ARG A 1 4.572 4.737 0.338 1.00 14.43 N ATOM 11 NH2 ARG A 1 6.693 4.462 1.168 1.00 44.31 N ATOM 0 H1 ARG A 1 4.896 -2.530 -0.739 1.00 54.41 H new ATOM 0 H2 ARG A 1 4.582 -2.819 -2.383 1.00 54.41 H new ATOM 0 H3 ARG A 1 5.373 -1.394 -1.907 1.00 54.41 H new ATOM 0 HA ARG A 1 2.883 -1.762 -0.599 1.00 10.01 H new ATOM 0 HB2 ARG A 1 3.935 0.458 -2.395 1.00 13.14 H new ATOM 0 HB3 ARG A 1 2.585 0.575 -1.284 1.00 13.14 H new ATOM 0 HG2 ARG A 1 4.395 -0.135 0.522 1.00 14.24 H new ATOM 0 HG3 ARG A 1 5.531 0.446 -0.680 1.00 14.24 H new ATOM 0 HD2 ARG A 1 3.831 2.531 -0.739 1.00 61.12 H new ATOM 0 HD3 ARG A 1 3.466 1.969 0.880 1.00 61.12 H new ATOM 0 HE ARG A 1 6.219 2.036 0.891 1.00 32.53 H new ATOM 0 HH11 ARG A 1 3.704 4.339 -0.021 1.00 14.43 H new ATOM 0 HH12 ARG A 1 4.675 5.749 0.416 1.00 14.43 H new ATOM 0 HH21 ARG A 1 7.460 3.851 1.449 1.00 44.31 H new ATOM 0 HH22 ARG A 1 6.793 5.474 1.244 1.00 44.31 H new ATOM 25 N TRP A 2 3.029 -1.858 -3.880 1.00 31.34 N ATOM 26 CA TRP A 2 2.268 -2.182 -5.082 1.00 5.34 C ATOM 27 C TRP A 2 1.820 -3.639 -5.066 1.00 41.25 C ATOM 28 O TRP A 2 0.899 -4.023 -5.788 1.00 23.32 O ATOM 29 CB TRP A 2 3.108 -1.906 -6.330 1.00 73.33 C ATOM 30 CG TRP A 2 2.386 -2.206 -7.609 1.00 52.11 C ATOM 31 CD1 TRP A 2 2.501 -3.334 -8.371 1.00 2.34 C ATOM 32 CD2 TRP A 2 1.439 -1.364 -8.276 1.00 72.20 C ATOM 33 NE1 TRP A 2 1.683 -3.244 -9.471 1.00 10.31 N ATOM 34 CE2 TRP A 2 1.020 -2.046 -9.436 1.00 11.34 C ATOM 35 CE3 TRP A 2 0.902 -0.103 -8.006 1.00 4.44 C ATOM 36 CZ2 TRP A 2 0.092 -1.505 -10.322 1.00 33.54 C ATOM 37 CZ3 TRP A 2 -0.019 0.432 -8.886 1.00 44.31 C ATOM 38 CH2 TRP A 2 -0.417 -0.269 -10.032 1.00 51.52 C ATOM 0 H TRP A 2 4.027 -1.717 -4.037 1.00 31.34 H new ATOM 0 HA TRP A 2 1.380 -1.550 -5.103 1.00 5.34 H new ATOM 0 HB2 TRP A 2 3.413 -0.860 -6.330 1.00 73.33 H new ATOM 0 HB3 TRP A 2 4.019 -2.504 -6.286 1.00 73.33 H new ATOM 0 HD1 TRP A 2 3.141 -4.173 -8.142 1.00 2.34 H new ATOM 0 HE1 TRP A 2 1.585 -3.954 -10.196 1.00 10.31 H new ATOM 0 HE3 TRP A 2 1.202 0.444 -7.124 1.00 4.44 H new ATOM 0 HZ2 TRP A 2 -0.215 -2.042 -11.207 1.00 33.54 H new ATOM 0 HZ3 TRP A 2 -0.439 1.407 -8.687 1.00 44.31 H new ATOM 0 HH2 TRP A 2 -1.140 0.175 -10.700 1.00 51.52 H new ATOM 49 N LYS A 3 2.476 -4.447 -4.240 1.00 40.33 N ATOM 50 CA LYS A 3 2.144 -5.862 -4.130 1.00 22.23 C ATOM 51 C LYS A 3 0.701 -6.049 -3.671 1.00 5.41 C ATOM 52 O LYS A 3 0.040 -7.016 -4.048 1.00 64.23 O ATOM 53 CB LYS A 3 3.095 -6.555 -3.151 1.00 62.22 C ATOM 54 CG LYS A 3 2.780 -6.272 -1.693 1.00 34.13 C ATOM 55 CD LYS A 3 3.168 -4.856 -1.303 1.00 10.22 C ATOM 56 CE LYS A 3 3.660 -4.789 0.135 1.00 14.51 C ATOM 57 NZ LYS A 3 2.584 -5.132 1.106 1.00 54.53 N ATOM 0 H LYS A 3 3.241 -4.146 -3.637 1.00 40.33 H new ATOM 0 HA LYS A 3 2.254 -6.313 -5.116 1.00 22.23 H new ATOM 0 HB2 LYS A 3 3.056 -7.631 -3.320 1.00 62.22 H new ATOM 0 HB3 LYS A 3 4.116 -6.236 -3.362 1.00 62.22 H new ATOM 0 HG2 LYS A 3 1.715 -6.421 -1.515 1.00 34.13 H new ATOM 0 HG3 LYS A 3 3.311 -6.983 -1.060 1.00 34.13 H new ATOM 0 HD2 LYS A 3 3.948 -4.494 -1.973 1.00 10.22 H new ATOM 0 HD3 LYS A 3 2.310 -4.195 -1.426 1.00 10.22 H new ATOM 0 HE2 LYS A 3 4.498 -5.474 0.264 1.00 14.51 H new ATOM 0 HE3 LYS A 3 4.033 -3.786 0.345 1.00 14.51 H new ATOM 0 HZ1 LYS A 3 2.950 -5.042 2.075 1.00 54.53 H new ATOM 0 HZ2 LYS A 3 1.781 -4.484 0.977 1.00 54.53 H new ATOM 0 HZ3 LYS A 3 2.269 -6.110 0.944 1.00 54.53 H new ATOM 71 N ARG A 4 0.219 -5.116 -2.857 1.00 1.34 N ATOM 72 CA ARG A 4 -1.146 -5.178 -2.347 1.00 45.31 C ATOM 73 C ARG A 4 -2.141 -4.693 -3.398 1.00 24.04 C ATOM 74 O ARG A 4 -3.288 -5.139 -3.433 1.00 40.35 O ATOM 75 CB ARG A 4 -1.277 -4.335 -1.077 1.00 53.12 C ATOM 76 CG ARG A 4 -2.714 -4.143 -0.620 1.00 50.20 C ATOM 77 CD ARG A 4 -2.844 -4.295 0.887 1.00 1.55 C ATOM 78 NE ARG A 4 -4.239 -4.292 1.320 1.00 60.54 N ATOM 79 CZ ARG A 4 -4.618 -4.101 2.578 1.00 32.22 C ATOM 80 NH1 ARG A 4 -3.711 -3.897 3.524 1.00 72.04 N ATOM 81 NH2 ARG A 4 -5.907 -4.113 2.893 1.00 31.32 N ATOM 0 H ARG A 4 0.753 -4.308 -2.536 1.00 1.34 H new ATOM 0 HA ARG A 4 -1.372 -6.217 -2.110 1.00 45.31 H new ATOM 0 HB2 ARG A 4 -0.710 -4.809 -0.276 1.00 53.12 H new ATOM 0 HB3 ARG A 4 -0.826 -3.358 -1.251 1.00 53.12 H new ATOM 0 HG2 ARG A 4 -3.063 -3.154 -0.919 1.00 50.20 H new ATOM 0 HG3 ARG A 4 -3.355 -4.871 -1.117 1.00 50.20 H new ATOM 0 HD2 ARG A 4 -2.370 -5.225 1.200 1.00 1.55 H new ATOM 0 HD3 ARG A 4 -2.310 -3.483 1.380 1.00 1.55 H new ATOM 0 HE ARG A 4 -4.962 -4.445 0.617 1.00 60.54 H new ATOM 0 HH11 ARG A 4 -2.719 -3.887 3.286 1.00 72.04 H new ATOM 0 HH12 ARG A 4 -4.005 -3.751 4.490 1.00 72.04 H new ATOM 0 HH21 ARG A 4 -6.608 -4.269 2.168 1.00 31.32 H new ATOM 0 HH22 ARG A 4 -6.197 -3.966 3.860 1.00 31.32 H new ATOM 95 N HIS A 5 -1.693 -3.777 -4.251 1.00 33.20 N ATOM 96 CA HIS A 5 -2.544 -3.232 -5.303 1.00 13.24 C ATOM 97 C HIS A 5 -2.511 -4.119 -6.543 1.00 45.25 C ATOM 98 O HIS A 5 -3.388 -4.034 -7.403 1.00 15.23 O ATOM 99 CB HIS A 5 -2.101 -1.814 -5.663 1.00 5.32 C ATOM 100 CG HIS A 5 -2.887 -0.745 -4.968 1.00 75.34 C ATOM 101 ND1 HIS A 5 -2.308 0.379 -4.418 1.00 33.51 N ATOM 102 CD2 HIS A 5 -4.217 -0.633 -4.738 1.00 44.10 C ATOM 103 CE1 HIS A 5 -3.247 1.135 -3.877 1.00 42.05 C ATOM 104 NE2 HIS A 5 -4.414 0.544 -4.058 1.00 70.15 N ATOM 0 H HIS A 5 -0.747 -3.397 -4.234 1.00 33.20 H new ATOM 0 HA HIS A 5 -3.567 -3.200 -4.929 1.00 13.24 H new ATOM 0 HB2 HIS A 5 -1.046 -1.698 -5.414 1.00 5.32 H new ATOM 0 HB3 HIS A 5 -2.191 -1.677 -6.741 1.00 5.32 H new ATOM 0 HD2 HIS A 5 -4.980 -1.338 -5.034 1.00 44.10 H new ATOM 0 HE1 HIS A 5 -3.087 2.076 -3.372 1.00 42.05 H new ATOM 0 HE2 HIS A 5 -5.315 0.903 -3.744 1.00 70.15 H new ATOM 112 N ILE A 6 -1.492 -4.968 -6.630 1.00 52.13 N ATOM 113 CA ILE A 6 -1.345 -5.870 -7.766 1.00 11.02 C ATOM 114 C ILE A 6 -1.812 -7.278 -7.413 1.00 71.12 C ATOM 115 O ILE A 6 -2.400 -7.974 -8.241 1.00 45.15 O ATOM 116 CB ILE A 6 0.116 -5.932 -8.250 1.00 54.11 C ATOM 117 CG1 ILE A 6 0.210 -6.723 -9.556 1.00 74.13 C ATOM 118 CG2 ILE A 6 1.002 -6.555 -7.182 1.00 33.11 C ATOM 119 CD1 ILE A 6 1.559 -7.370 -9.775 1.00 44.32 C ATOM 0 H ILE A 6 -0.757 -5.050 -5.928 1.00 52.13 H new ATOM 0 HA ILE A 6 -1.968 -5.473 -8.567 1.00 11.02 H new ATOM 0 HB ILE A 6 0.465 -4.916 -8.436 1.00 54.11 H new ATOM 0 HG12 ILE A 6 -0.559 -7.495 -9.560 1.00 74.13 H new ATOM 0 HG13 ILE A 6 -0.004 -6.056 -10.391 1.00 74.13 H new ATOM 0 HG21 ILE A 6 2.031 -6.592 -7.539 1.00 33.11 H new ATOM 0 HG22 ILE A 6 0.954 -5.954 -6.274 1.00 33.11 H new ATOM 0 HG23 ILE A 6 0.656 -7.566 -6.967 1.00 33.11 H new ATOM 0 HD11 ILE A 6 1.553 -7.914 -10.720 1.00 44.32 H new ATOM 0 HD12 ILE A 6 2.331 -6.601 -9.804 1.00 44.32 H new ATOM 0 HD13 ILE A 6 1.767 -8.062 -8.959 1.00 44.32 H new ATOM 131 N SER A 7 -1.548 -7.691 -6.178 1.00 34.23 N ATOM 132 CA SER A 7 -1.940 -9.018 -5.715 1.00 41.42 C ATOM 133 C SER A 7 -3.418 -9.275 -5.993 1.00 22.34 C ATOM 134 O SER A 7 -3.799 -10.365 -6.417 1.00 71.44 O ATOM 135 CB SER A 7 -1.657 -9.163 -4.219 1.00 32.13 C ATOM 136 OG SER A 7 -2.296 -10.312 -3.688 1.00 41.54 O ATOM 0 H SER A 7 -1.064 -7.126 -5.480 1.00 34.23 H new ATOM 0 HA SER A 7 -1.352 -9.756 -6.261 1.00 41.42 H new ATOM 0 HB2 SER A 7 -0.582 -9.232 -4.054 1.00 32.13 H new ATOM 0 HB3 SER A 7 -2.004 -8.274 -3.692 1.00 32.13 H new ATOM 0 HG SER A 7 -2.098 -10.383 -2.731 1.00 41.54 H new ATOM 142 N GLU A 8 -4.245 -8.263 -5.749 1.00 25.23 N ATOM 143 CA GLU A 8 -5.681 -8.380 -5.971 1.00 61.43 C ATOM 144 C GLU A 8 -6.020 -8.191 -7.447 1.00 61.41 C ATOM 145 O GLU A 8 -6.965 -8.792 -7.959 1.00 5.23 O ATOM 146 CB GLU A 8 -6.436 -7.351 -5.127 1.00 62.24 C ATOM 147 CG GLU A 8 -7.942 -7.393 -5.320 1.00 74.24 C ATOM 148 CD GLU A 8 -8.548 -6.013 -5.489 1.00 23.13 C ATOM 149 OE1 GLU A 8 -8.865 -5.642 -6.638 1.00 15.50 O ATOM 150 OE2 GLU A 8 -8.703 -5.305 -4.472 1.00 53.12 O ATOM 0 H GLU A 8 -3.945 -7.354 -5.398 1.00 25.23 H new ATOM 0 HA GLU A 8 -5.989 -9.381 -5.670 1.00 61.43 H new ATOM 0 HB2 GLU A 8 -6.208 -7.519 -4.074 1.00 62.24 H new ATOM 0 HB3 GLU A 8 -6.074 -6.353 -5.376 1.00 62.24 H new ATOM 0 HG2 GLU A 8 -8.175 -7.998 -6.196 1.00 74.24 H new ATOM 0 HG3 GLU A 8 -8.401 -7.884 -4.462 1.00 74.24 H new ATOM 157 N GLN A 9 -5.242 -7.353 -8.124 1.00 54.41 N ATOM 158 CA GLN A 9 -5.461 -7.083 -9.540 1.00 60.44 C ATOM 159 C GLN A 9 -5.033 -8.273 -10.393 1.00 72.31 C ATOM 160 O GLN A 9 -5.837 -8.840 -11.135 1.00 41.31 O ATOM 161 CB GLN A 9 -4.692 -5.832 -9.968 1.00 13.11 C ATOM 162 CG GLN A 9 -5.069 -5.330 -11.352 1.00 51.33 C ATOM 163 CD GLN A 9 -4.875 -3.834 -11.503 1.00 53.23 C ATOM 164 OE1 GLN A 9 -4.731 -3.112 -10.516 1.00 61.11 O ATOM 165 NE2 GLN A 9 -4.871 -3.359 -12.744 1.00 22.35 N ATOM 0 H GLN A 9 -4.455 -6.850 -7.715 1.00 54.41 H new ATOM 0 HA GLN A 9 -6.527 -6.915 -9.691 1.00 60.44 H new ATOM 0 HB2 GLN A 9 -4.871 -5.039 -9.242 1.00 13.11 H new ATOM 0 HB3 GLN A 9 -3.624 -6.048 -9.947 1.00 13.11 H new ATOM 0 HG2 GLN A 9 -4.467 -5.848 -12.099 1.00 51.33 H new ATOM 0 HG3 GLN A 9 -6.111 -5.580 -11.554 1.00 51.33 H new ATOM 0 HE21 GLN A 9 -4.994 -3.993 -13.533 1.00 22.35 H new ATOM 0 HE22 GLN A 9 -4.745 -2.360 -12.907 1.00 22.35 H new ATOM 174 N LEU A 10 -3.763 -8.647 -10.283 1.00 34.51 N ATOM 175 CA LEU A 10 -3.228 -9.771 -11.044 1.00 41.23 C ATOM 176 C LEU A 10 -4.014 -11.046 -10.759 1.00 33.20 C ATOM 177 O LEU A 10 -3.964 -12.004 -11.531 1.00 23.13 O ATOM 178 CB LEU A 10 -1.751 -9.983 -10.708 1.00 1.42 C ATOM 179 CG LEU A 10 -1.453 -10.536 -9.314 1.00 2.22 C ATOM 180 CD1 LEU A 10 -1.431 -12.056 -9.336 1.00 63.34 C ATOM 181 CD2 LEU A 10 -0.131 -9.989 -8.794 1.00 60.15 C ATOM 0 H LEU A 10 -3.085 -8.189 -9.675 1.00 34.51 H new ATOM 0 HA LEU A 10 -3.323 -9.537 -12.104 1.00 41.23 H new ATOM 0 HB2 LEU A 10 -1.325 -10.663 -11.446 1.00 1.42 H new ATOM 0 HB3 LEU A 10 -1.234 -9.030 -10.817 1.00 1.42 H new ATOM 0 HG LEU A 10 -2.247 -10.214 -8.640 1.00 2.22 H new ATOM 0 HD11 LEU A 10 -1.217 -12.431 -8.335 1.00 63.34 H new ATOM 0 HD12 LEU A 10 -2.401 -12.429 -9.664 1.00 63.34 H new ATOM 0 HD13 LEU A 10 -0.659 -12.399 -10.025 1.00 63.34 H new ATOM 0 HD21 LEU A 10 0.065 -10.393 -7.801 1.00 60.15 H new ATOM 0 HD22 LEU A 10 0.674 -10.280 -9.469 1.00 60.15 H new ATOM 0 HD23 LEU A 10 -0.184 -8.902 -8.739 1.00 60.15 H new ATOM 193 N ARG A 11 -4.742 -11.050 -9.647 1.00 30.30 N ATOM 194 CA ARG A 11 -5.540 -12.207 -9.260 1.00 72.54 C ATOM 195 C ARG A 11 -6.853 -12.247 -10.038 1.00 4.02 C ATOM 196 O ARG A 11 -7.295 -13.309 -10.475 1.00 64.43 O ATOM 197 CB ARG A 11 -5.826 -12.178 -7.758 1.00 2.22 C ATOM 198 CG ARG A 11 -6.852 -13.207 -7.312 1.00 40.25 C ATOM 199 CD ARG A 11 -6.384 -13.963 -6.079 1.00 64.01 C ATOM 200 NE ARG A 11 -7.503 -14.432 -5.267 1.00 1.35 N ATOM 201 CZ ARG A 11 -7.356 -15.109 -4.134 1.00 25.35 C ATOM 202 NH1 ARG A 11 -6.142 -15.395 -3.681 1.00 74.43 N ATOM 203 NH2 ARG A 11 -8.423 -15.502 -3.450 1.00 50.30 N ATOM 0 H ARG A 11 -4.796 -10.265 -8.998 1.00 30.30 H new ATOM 0 HA ARG A 11 -4.969 -13.105 -9.497 1.00 72.54 H new ATOM 0 HB2 ARG A 11 -4.895 -12.347 -7.216 1.00 2.22 H new ATOM 0 HB3 ARG A 11 -6.178 -11.184 -7.483 1.00 2.22 H new ATOM 0 HG2 ARG A 11 -7.798 -12.710 -7.098 1.00 40.25 H new ATOM 0 HG3 ARG A 11 -7.039 -13.911 -8.123 1.00 40.25 H new ATOM 0 HD2 ARG A 11 -5.776 -14.815 -6.385 1.00 64.01 H new ATOM 0 HD3 ARG A 11 -5.746 -13.316 -5.477 1.00 64.01 H new ATOM 0 HE ARG A 11 -8.450 -14.229 -5.588 1.00 1.35 H new ATOM 0 HH11 ARG A 11 -5.319 -15.095 -4.203 1.00 74.43 H new ATOM 0 HH12 ARG A 11 -6.032 -15.915 -2.810 1.00 74.43 H new ATOM 0 HH21 ARG A 11 -9.358 -15.284 -3.794 1.00 50.30 H new ATOM 0 HH22 ARG A 11 -8.308 -16.022 -2.580 1.00 50.30 H new ATOM 217 N ARG A 12 -7.470 -11.082 -10.205 1.00 75.31 N ATOM 218 CA ARG A 12 -8.733 -10.984 -10.928 1.00 22.11 C ATOM 219 C ARG A 12 -8.495 -10.616 -12.389 1.00 52.45 C ATOM 220 O ARG A 12 -8.761 -11.410 -13.291 1.00 61.43 O ATOM 221 CB ARG A 12 -9.642 -9.944 -10.270 1.00 71.41 C ATOM 222 CG ARG A 12 -10.250 -10.411 -8.957 1.00 51.44 C ATOM 223 CD ARG A 12 -11.563 -11.145 -9.181 1.00 63.13 C ATOM 224 NE ARG A 12 -12.596 -10.267 -9.724 1.00 2.33 N ATOM 225 CZ ARG A 12 -13.879 -10.602 -9.802 1.00 63.11 C ATOM 226 NH1 ARG A 12 -14.284 -11.790 -9.375 1.00 11.02 N ATOM 227 NH2 ARG A 12 -14.759 -9.748 -10.308 1.00 72.22 N ATOM 0 H ARG A 12 -7.117 -10.193 -9.850 1.00 75.31 H new ATOM 0 HA ARG A 12 -9.221 -11.958 -10.891 1.00 22.11 H new ATOM 0 HB2 ARG A 12 -9.069 -9.034 -10.092 1.00 71.41 H new ATOM 0 HB3 ARG A 12 -10.445 -9.686 -10.961 1.00 71.41 H new ATOM 0 HG2 ARG A 12 -9.548 -11.067 -8.443 1.00 51.44 H new ATOM 0 HG3 ARG A 12 -10.418 -9.552 -8.307 1.00 51.44 H new ATOM 0 HD2 ARG A 12 -11.400 -11.979 -9.864 1.00 63.13 H new ATOM 0 HD3 ARG A 12 -11.907 -11.569 -8.237 1.00 63.13 H new ATOM 0 HE ARG A 12 -12.317 -9.346 -10.062 1.00 2.33 H new ATOM 0 HH11 ARG A 12 -13.610 -12.449 -8.986 1.00 11.02 H new ATOM 0 HH12 ARG A 12 -15.270 -12.045 -9.436 1.00 11.02 H new ATOM 0 HH21 ARG A 12 -14.451 -8.833 -10.638 1.00 72.22 H new ATOM 0 HH22 ARG A 12 -15.744 -10.006 -10.368 1.00 72.22 H new ATOM 241 N ARG A 13 -7.994 -9.406 -12.615 1.00 41.34 N ATOM 242 CA ARG A 13 -7.722 -8.931 -13.967 1.00 33.41 C ATOM 243 C ARG A 13 -6.249 -8.569 -14.130 1.00 52.31 C ATOM 244 O ARG A 13 -5.867 -7.406 -13.996 1.00 54.13 O ATOM 245 CB ARG A 13 -8.596 -7.718 -14.290 1.00 11.13 C ATOM 246 CG ARG A 13 -9.701 -8.012 -15.292 1.00 4.23 C ATOM 247 CD ARG A 13 -11.071 -7.989 -14.633 1.00 0.40 C ATOM 248 NE ARG A 13 -11.525 -6.627 -14.362 1.00 73.33 N ATOM 249 CZ ARG A 13 -12.582 -6.341 -13.611 1.00 34.14 C ATOM 250 NH1 ARG A 13 -13.290 -7.316 -13.057 1.00 71.23 N ATOM 251 NH2 ARG A 13 -12.933 -5.077 -13.411 1.00 31.15 N ATOM 0 H ARG A 13 -7.768 -8.736 -11.879 1.00 41.34 H new ATOM 0 HA ARG A 13 -7.959 -9.736 -14.663 1.00 33.41 H new ATOM 0 HB2 ARG A 13 -9.043 -7.347 -13.368 1.00 11.13 H new ATOM 0 HB3 ARG A 13 -7.965 -6.920 -14.682 1.00 11.13 H new ATOM 0 HG2 ARG A 13 -9.670 -7.276 -16.096 1.00 4.23 H new ATOM 0 HG3 ARG A 13 -9.531 -8.988 -15.747 1.00 4.23 H new ATOM 0 HD2 ARG A 13 -11.792 -8.490 -15.279 1.00 0.40 H new ATOM 0 HD3 ARG A 13 -11.034 -8.551 -13.700 1.00 0.40 H new ATOM 0 HE ARG A 13 -11.001 -5.854 -14.772 1.00 73.33 H new ATOM 0 HH11 ARG A 13 -13.023 -8.289 -13.207 1.00 71.23 H new ATOM 0 HH12 ARG A 13 -14.101 -7.093 -12.481 1.00 71.23 H new ATOM 0 HH21 ARG A 13 -12.391 -4.324 -13.834 1.00 31.15 H new ATOM 0 HH22 ARG A 13 -13.745 -4.858 -12.834 1.00 31.15 H new ATOM 265 N ASP A 14 -5.427 -9.571 -14.419 1.00 70.30 N ATOM 266 CA ASP A 14 -3.996 -9.358 -14.601 1.00 21.31 C ATOM 267 C ASP A 14 -3.709 -8.723 -15.958 1.00 32.10 C ATOM 268 O ASP A 14 -2.992 -9.291 -16.781 1.00 64.52 O ATOM 269 CB ASP A 14 -3.241 -10.683 -14.474 1.00 54.32 C ATOM 270 CG ASP A 14 -3.889 -11.797 -15.273 1.00 44.54 C ATOM 271 OD1 ASP A 14 -3.478 -12.011 -16.433 1.00 40.14 O ATOM 272 OD2 ASP A 14 -4.805 -12.454 -14.739 1.00 33.53 O ATOM 0 H ASP A 14 -5.727 -10.539 -14.532 1.00 70.30 H new ATOM 0 HA ASP A 14 -3.653 -8.677 -13.822 1.00 21.31 H new ATOM 0 HB2 ASP A 14 -2.214 -10.547 -14.813 1.00 54.32 H new ATOM 0 HB3 ASP A 14 -3.195 -10.972 -13.424 1.00 54.32 H new ATOM 277 N ARG A 15 -4.275 -7.542 -16.184 1.00 75.34 N ATOM 278 CA ARG A 15 -4.083 -6.831 -17.442 1.00 64.14 C ATOM 279 C ARG A 15 -2.790 -6.021 -17.416 1.00 64.23 C ATOM 280 O ARG A 15 -2.247 -5.664 -18.463 1.00 11.42 O ATOM 281 CB ARG A 15 -5.270 -5.907 -17.718 1.00 32.13 C ATOM 282 CG ARG A 15 -5.080 -5.016 -18.934 1.00 65.34 C ATOM 283 CD ARG A 15 -6.378 -4.331 -19.332 1.00 64.11 C ATOM 284 NE ARG A 15 -6.156 -3.253 -20.292 1.00 4.22 N ATOM 285 CZ ARG A 15 -7.116 -2.731 -21.046 1.00 74.22 C ATOM 286 NH1 ARG A 15 -8.358 -3.186 -20.953 1.00 32.25 N ATOM 287 NH2 ARG A 15 -6.836 -1.752 -21.896 1.00 40.34 N ATOM 0 H ARG A 15 -4.870 -7.057 -15.512 1.00 75.34 H new ATOM 0 HA ARG A 15 -4.014 -7.570 -18.240 1.00 64.14 H new ATOM 0 HB2 ARG A 15 -6.165 -6.512 -17.858 1.00 32.13 H new ATOM 0 HB3 ARG A 15 -5.443 -5.281 -16.843 1.00 32.13 H new ATOM 0 HG2 ARG A 15 -4.321 -4.263 -18.720 1.00 65.34 H new ATOM 0 HG3 ARG A 15 -4.711 -5.612 -19.769 1.00 65.34 H new ATOM 0 HD2 ARG A 15 -7.058 -5.066 -19.763 1.00 64.11 H new ATOM 0 HD3 ARG A 15 -6.864 -3.930 -18.442 1.00 64.11 H new ATOM 0 HE ARG A 15 -5.211 -2.881 -20.389 1.00 4.22 H new ATOM 0 HH11 ARG A 15 -8.578 -3.939 -20.301 1.00 32.25 H new ATOM 0 HH12 ARG A 15 -9.094 -2.783 -21.534 1.00 32.25 H new ATOM 0 HH21 ARG A 15 -5.882 -1.399 -21.971 1.00 40.34 H new ATOM 0 HH22 ARG A 15 -7.575 -1.352 -22.475 1.00 40.34 H new ATOM 301 N LEU A 16 -2.301 -5.735 -16.215 1.00 13.24 N ATOM 302 CA LEU A 16 -1.072 -4.967 -16.051 1.00 41.55 C ATOM 303 C LEU A 16 0.152 -5.871 -16.149 1.00 44.13 C ATOM 304 O LEU A 16 1.257 -5.407 -16.431 1.00 11.10 O ATOM 305 CB LEU A 16 -1.077 -4.239 -14.706 1.00 24.01 C ATOM 306 CG LEU A 16 -0.647 -5.067 -13.494 1.00 0.40 C ATOM 307 CD1 LEU A 16 0.734 -4.641 -13.020 1.00 20.42 C ATOM 308 CD2 LEU A 16 -1.664 -4.933 -12.369 1.00 64.05 C ATOM 0 H LEU A 16 -2.737 -6.024 -15.339 1.00 13.24 H new ATOM 0 HA LEU A 16 -1.023 -4.232 -16.854 1.00 41.55 H new ATOM 0 HB2 LEU A 16 -0.419 -3.373 -14.782 1.00 24.01 H new ATOM 0 HB3 LEU A 16 -2.083 -3.860 -14.524 1.00 24.01 H new ATOM 0 HG LEU A 16 -0.600 -6.115 -13.791 1.00 0.40 H new ATOM 0 HD11 LEU A 16 1.024 -5.241 -12.157 1.00 20.42 H new ATOM 0 HD12 LEU A 16 1.456 -4.789 -13.823 1.00 20.42 H new ATOM 0 HD13 LEU A 16 0.714 -3.588 -12.740 1.00 20.42 H new ATOM 0 HD21 LEU A 16 -1.342 -5.529 -11.515 1.00 64.05 H new ATOM 0 HD22 LEU A 16 -1.743 -3.887 -12.073 1.00 64.05 H new ATOM 0 HD23 LEU A 16 -2.636 -5.287 -12.713 1.00 64.05 H new ATOM 320 N GLN A 17 -0.053 -7.163 -15.917 1.00 22.33 N ATOM 321 CA GLN A 17 1.035 -8.133 -15.980 1.00 53.52 C ATOM 322 C GLN A 17 1.781 -8.027 -17.306 1.00 72.42 C ATOM 323 O GLN A 17 2.988 -8.259 -17.370 1.00 43.42 O ATOM 324 CB GLN A 17 0.493 -9.551 -15.797 1.00 71.35 C ATOM 325 CG GLN A 17 1.443 -10.474 -15.052 1.00 64.21 C ATOM 326 CD GLN A 17 0.821 -11.069 -13.804 1.00 51.13 C ATOM 327 OE1 GLN A 17 -0.156 -11.815 -13.879 1.00 63.20 O ATOM 328 NE2 GLN A 17 1.384 -10.741 -12.647 1.00 63.04 N ATOM 0 H GLN A 17 -0.962 -7.563 -15.684 1.00 22.33 H new ATOM 0 HA GLN A 17 1.733 -7.912 -15.173 1.00 53.52 H new ATOM 0 HB2 GLN A 17 -0.452 -9.503 -15.256 1.00 71.35 H new ATOM 0 HB3 GLN A 17 0.278 -9.978 -16.777 1.00 71.35 H new ATOM 0 HG2 GLN A 17 1.756 -11.279 -15.716 1.00 64.21 H new ATOM 0 HG3 GLN A 17 2.341 -9.920 -14.777 1.00 64.21 H new ATOM 0 HE21 GLN A 17 2.193 -10.119 -12.631 1.00 63.04 H new ATOM 0 HE22 GLN A 17 1.008 -11.111 -11.774 1.00 63.04 H new ATOM 337 N ARG A 18 1.054 -7.677 -18.362 1.00 71.54 N ATOM 338 CA ARG A 18 1.647 -7.543 -19.687 1.00 71.45 C ATOM 339 C ARG A 18 2.312 -6.180 -19.850 1.00 51.30 C ATOM 340 O ARG A 18 3.278 -6.036 -20.599 1.00 10.44 O ATOM 341 CB ARG A 18 0.581 -7.735 -20.768 1.00 63.12 C ATOM 342 CG ARG A 18 -0.321 -8.935 -20.528 1.00 43.32 C ATOM 343 CD ARG A 18 -1.159 -9.256 -21.756 1.00 0.24 C ATOM 344 NE ARG A 18 -1.835 -8.073 -22.282 1.00 3.22 N ATOM 345 CZ ARG A 18 -2.587 -8.082 -23.376 1.00 71.14 C ATOM 346 NH1 ARG A 18 -2.759 -9.207 -24.057 1.00 15.02 N ATOM 347 NH2 ARG A 18 -3.170 -6.965 -23.792 1.00 45.32 N ATOM 0 H ARG A 18 0.054 -7.481 -18.326 1.00 71.54 H new ATOM 0 HA ARG A 18 2.409 -8.315 -19.796 1.00 71.45 H new ATOM 0 HB2 ARG A 18 -0.032 -6.836 -20.825 1.00 63.12 H new ATOM 0 HB3 ARG A 18 1.072 -7.848 -21.735 1.00 63.12 H new ATOM 0 HG2 ARG A 18 0.286 -9.801 -20.264 1.00 43.32 H new ATOM 0 HG3 ARG A 18 -0.977 -8.735 -19.681 1.00 43.32 H new ATOM 0 HD2 ARG A 18 -0.520 -9.682 -22.529 1.00 0.24 H new ATOM 0 HD3 ARG A 18 -1.900 -10.014 -21.501 1.00 0.24 H new ATOM 0 HE ARG A 18 -1.723 -7.191 -21.781 1.00 3.22 H new ATOM 0 HH11 ARG A 18 -2.313 -10.068 -23.740 1.00 15.02 H new ATOM 0 HH12 ARG A 18 -3.337 -9.211 -24.897 1.00 15.02 H new ATOM 0 HH21 ARG A 18 -3.041 -6.098 -23.271 1.00 45.32 H new ATOM 0 HH22 ARG A 18 -3.747 -6.974 -24.633 1.00 45.32 H new ATOM 361 N GLN A 19 1.787 -5.183 -19.144 1.00 61.22 N ATOM 362 CA GLN A 19 2.330 -3.831 -19.212 1.00 35.43 C ATOM 363 C GLN A 19 3.722 -3.772 -18.593 1.00 62.20 C ATOM 364 O GLN A 19 4.701 -3.462 -19.272 1.00 13.33 O ATOM 365 CB GLN A 19 1.399 -2.850 -18.497 1.00 41.45 C ATOM 366 CG GLN A 19 0.135 -2.530 -19.280 1.00 25.01 C ATOM 367 CD GLN A 19 -0.050 -1.043 -19.507 1.00 42.31 C ATOM 368 OE1 GLN A 19 -0.179 -0.269 -18.558 1.00 32.33 O ATOM 369 NE2 GLN A 19 -0.063 -0.634 -20.770 1.00 53.33 N ATOM 0 H GLN A 19 0.987 -5.286 -18.519 1.00 61.22 H new ATOM 0 HA GLN A 19 2.407 -3.549 -20.262 1.00 35.43 H new ATOM 0 HB2 GLN A 19 1.121 -3.266 -17.529 1.00 41.45 H new ATOM 0 HB3 GLN A 19 1.940 -1.924 -18.303 1.00 41.45 H new ATOM 0 HG2 GLN A 19 0.170 -3.039 -20.243 1.00 25.01 H new ATOM 0 HG3 GLN A 19 -0.729 -2.922 -18.744 1.00 25.01 H new ATOM 0 HE21 GLN A 19 0.047 -1.310 -21.526 1.00 53.33 H new ATOM 0 HE22 GLN A 19 -0.183 0.356 -20.984 1.00 53.33 H new ATOM 378 N ALA A 20 3.804 -4.072 -17.301 1.00 15.32 N ATOM 379 CA ALA A 20 5.077 -4.054 -16.591 1.00 74.01 C ATOM 380 C ALA A 20 5.135 -5.159 -15.542 1.00 4.34 C ATOM 381 O ALA A 20 4.186 -5.359 -14.783 1.00 53.14 O ATOM 382 CB ALA A 20 5.301 -2.696 -15.944 1.00 1.44 C ATOM 0 H ALA A 20 3.003 -4.331 -16.724 1.00 15.32 H new ATOM 0 HA ALA A 20 5.872 -4.234 -17.315 1.00 74.01 H new ATOM 0 HB1 ALA A 20 6.255 -2.697 -15.417 1.00 1.44 H new ATOM 0 HB2 ALA A 20 5.312 -1.924 -16.713 1.00 1.44 H new ATOM 0 HB3 ALA A 20 4.497 -2.493 -15.237 1.00 1.44 H new