USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=2 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+ -134:sc= 0 (180deg=-0.042) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0985 X(o=-0.099,f=0) USER MOD Single : A 7 SER OG : rot 83:sc= 1.2 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 17 GLN : amide:sc= -0.447 X(o=-0.45,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.089 -1.975 -1.456 1.00 72.44 N ATOM 2 CA ARG A 1 3.130 -0.917 -1.748 1.00 54.04 C ATOM 3 C ARG A 1 2.219 -1.313 -2.907 1.00 42.22 C ATOM 4 O ARG A 1 1.004 -1.425 -2.744 1.00 62.14 O ATOM 5 CB ARG A 1 3.860 0.385 -2.082 1.00 3.04 C ATOM 6 CG ARG A 1 4.527 1.034 -0.880 1.00 10.12 C ATOM 7 CD ARG A 1 4.067 2.472 -0.697 1.00 3.12 C ATOM 8 NE ARG A 1 5.007 3.249 0.107 1.00 42.24 N ATOM 9 CZ ARG A 1 4.686 4.380 0.724 1.00 12.52 C ATOM 10 NH1 ARG A 1 3.455 4.864 0.631 1.00 33.33 N ATOM 11 NH2 ARG A 1 5.597 5.031 1.437 1.00 32.51 N ATOM 0 H1 ARG A 1 4.126 -2.136 -0.429 1.00 72.44 H new ATOM 0 H2 ARG A 1 3.796 -2.851 -1.934 1.00 72.44 H new ATOM 0 H3 ARG A 1 5.031 -1.694 -1.797 1.00 72.44 H new ATOM 0 HA ARG A 1 2.515 -0.764 -0.861 1.00 54.04 H new ATOM 0 HB2 ARG A 1 4.615 0.184 -2.842 1.00 3.04 H new ATOM 0 HB3 ARG A 1 3.150 1.089 -2.517 1.00 3.04 H new ATOM 0 HG2 ARG A 1 4.298 0.460 0.018 1.00 10.12 H new ATOM 0 HG3 ARG A 1 5.609 1.010 -1.006 1.00 10.12 H new ATOM 0 HD2 ARG A 1 3.950 2.942 -1.673 1.00 3.12 H new ATOM 0 HD3 ARG A 1 3.087 2.481 -0.219 1.00 3.12 H new ATOM 0 HE ARG A 1 5.962 2.904 0.199 1.00 42.24 H new ATOM 0 HH11 ARG A 1 2.752 4.367 0.084 1.00 33.33 H new ATOM 0 HH12 ARG A 1 3.211 5.733 1.106 1.00 33.33 H new ATOM 0 HH21 ARG A 1 6.545 4.662 1.511 1.00 32.51 H new ATOM 0 HH22 ARG A 1 5.349 5.900 1.910 1.00 32.51 H new ATOM 25 N TRP A 2 2.815 -1.522 -4.076 1.00 30.15 N ATOM 26 CA TRP A 2 2.057 -1.905 -5.262 1.00 5.22 C ATOM 27 C TRP A 2 1.660 -3.375 -5.203 1.00 32.53 C ATOM 28 O TRP A 2 0.753 -3.813 -5.912 1.00 23.04 O ATOM 29 CB TRP A 2 2.878 -1.636 -6.525 1.00 14.35 C ATOM 30 CG TRP A 2 2.158 -1.996 -7.789 1.00 34.44 C ATOM 31 CD1 TRP A 2 2.278 -3.157 -8.498 1.00 24.10 C ATOM 32 CD2 TRP A 2 1.207 -1.190 -8.493 1.00 61.22 C ATOM 33 NE1 TRP A 2 1.460 -3.121 -9.601 1.00 42.03 N ATOM 34 CE2 TRP A 2 0.792 -1.926 -9.621 1.00 12.43 C ATOM 35 CE3 TRP A 2 0.665 0.080 -8.281 1.00 11.04 C ATOM 36 CZ2 TRP A 2 -0.139 -1.430 -10.531 1.00 25.45 C ATOM 37 CZ3 TRP A 2 -0.258 0.570 -9.185 1.00 11.13 C ATOM 38 CH2 TRP A 2 -0.653 -0.184 -10.298 1.00 0.12 C ATOM 0 H TRP A 2 3.820 -1.433 -4.228 1.00 30.15 H new ATOM 0 HA TRP A 2 1.148 -1.304 -5.292 1.00 5.22 H new ATOM 0 HB2 TRP A 2 3.147 -0.580 -6.557 1.00 14.35 H new ATOM 0 HB3 TRP A 2 3.809 -2.201 -6.472 1.00 14.35 H new ATOM 0 HD1 TRP A 2 2.921 -3.982 -8.231 1.00 24.10 H new ATOM 0 HE1 TRP A 2 1.366 -3.864 -10.293 1.00 42.03 H new ATOM 0 HE3 TRP A 2 0.962 0.668 -7.426 1.00 11.04 H new ATOM 0 HZ2 TRP A 2 -0.444 -2.009 -11.390 1.00 25.45 H new ATOM 0 HZ3 TRP A 2 -0.682 1.551 -9.031 1.00 11.13 H new ATOM 0 HH2 TRP A 2 -1.378 0.227 -10.985 1.00 0.12 H new ATOM 49 N LYS A 3 2.343 -4.135 -4.353 1.00 40.01 N ATOM 50 CA LYS A 3 2.060 -5.557 -4.200 1.00 24.21 C ATOM 51 C LYS A 3 0.628 -5.779 -3.725 1.00 72.24 C ATOM 52 O LYS A 3 -0.029 -6.738 -4.132 1.00 10.13 O ATOM 53 CB LYS A 3 3.041 -6.189 -3.209 1.00 73.22 C ATOM 54 CG LYS A 3 2.754 -5.835 -1.760 1.00 60.32 C ATOM 55 CD LYS A 3 3.729 -6.518 -0.816 1.00 5.21 C ATOM 56 CE LYS A 3 3.006 -7.199 0.336 1.00 63.24 C ATOM 57 NZ LYS A 3 2.508 -8.550 -0.044 1.00 65.40 N ATOM 0 H LYS A 3 3.097 -3.789 -3.759 1.00 40.01 H new ATOM 0 HA LYS A 3 2.179 -6.032 -5.174 1.00 24.21 H new ATOM 0 HB2 LYS A 3 3.011 -7.273 -3.322 1.00 73.22 H new ATOM 0 HB3 LYS A 3 4.053 -5.870 -3.459 1.00 73.22 H new ATOM 0 HG2 LYS A 3 2.816 -4.755 -1.629 1.00 60.32 H new ATOM 0 HG3 LYS A 3 1.735 -6.129 -1.508 1.00 60.32 H new ATOM 0 HD2 LYS A 3 4.314 -7.255 -1.366 1.00 5.21 H new ATOM 0 HD3 LYS A 3 4.431 -5.783 -0.422 1.00 5.21 H new ATOM 0 HE2 LYS A 3 3.681 -7.287 1.187 1.00 63.24 H new ATOM 0 HE3 LYS A 3 2.168 -6.580 0.656 1.00 63.24 H new ATOM 0 HZ1 LYS A 3 2.021 -8.981 0.767 1.00 65.40 H new ATOM 0 HZ2 LYS A 3 1.844 -8.464 -0.840 1.00 65.40 H new ATOM 0 HZ3 LYS A 3 3.310 -9.149 -0.325 1.00 65.40 H new ATOM 71 N ARG A 4 0.149 -4.887 -2.865 1.00 3.51 N ATOM 72 CA ARG A 4 -1.206 -4.985 -2.336 1.00 23.42 C ATOM 73 C ARG A 4 -2.229 -4.529 -3.372 1.00 64.21 C ATOM 74 O ARG A 4 -3.375 -4.980 -3.369 1.00 64.11 O ATOM 75 CB ARG A 4 -1.342 -4.145 -1.065 1.00 32.44 C ATOM 76 CG ARG A 4 -2.778 -3.988 -0.590 1.00 44.20 C ATOM 77 CD ARG A 4 -2.871 -4.036 0.927 1.00 52.10 C ATOM 78 NE ARG A 4 -3.826 -3.061 1.448 1.00 45.33 N ATOM 79 CZ ARG A 4 -3.881 -2.696 2.724 1.00 41.23 C ATOM 80 NH1 ARG A 4 -3.041 -3.222 3.604 1.00 21.03 N ATOM 81 NH2 ARG A 4 -4.778 -1.802 3.121 1.00 23.11 N ATOM 0 H ARG A 4 0.680 -4.087 -2.519 1.00 3.51 H new ATOM 0 HA ARG A 4 -1.400 -6.030 -2.095 1.00 23.42 H new ATOM 0 HB2 ARG A 4 -0.754 -4.605 -0.271 1.00 32.44 H new ATOM 0 HB3 ARG A 4 -0.918 -3.157 -1.245 1.00 32.44 H new ATOM 0 HG2 ARG A 4 -3.180 -3.041 -0.951 1.00 44.20 H new ATOM 0 HG3 ARG A 4 -3.393 -4.779 -1.019 1.00 44.20 H new ATOM 0 HD2 ARG A 4 -3.167 -5.037 1.241 1.00 52.10 H new ATOM 0 HD3 ARG A 4 -1.888 -3.846 1.357 1.00 52.10 H new ATOM 0 HE ARG A 4 -4.487 -2.637 0.796 1.00 45.33 H new ATOM 0 HH11 ARG A 4 -2.350 -3.909 3.302 1.00 21.03 H new ATOM 0 HH12 ARG A 4 -3.085 -2.940 4.583 1.00 21.03 H new ATOM 0 HH21 ARG A 4 -5.426 -1.395 2.446 1.00 23.11 H new ATOM 0 HH22 ARG A 4 -4.820 -1.522 4.101 1.00 23.11 H new ATOM 95 N HIS A 5 -1.807 -3.632 -4.257 1.00 43.24 N ATOM 96 CA HIS A 5 -2.686 -3.114 -5.300 1.00 21.32 C ATOM 97 C HIS A 5 -2.672 -4.025 -6.524 1.00 1.11 C ATOM 98 O HIS A 5 -3.589 -3.991 -7.345 1.00 30.21 O ATOM 99 CB HIS A 5 -2.263 -1.700 -5.697 1.00 52.32 C ATOM 100 CG HIS A 5 -2.947 -0.626 -4.908 1.00 75.31 C ATOM 101 ND1 HIS A 5 -2.269 0.407 -4.297 1.00 21.35 N ATOM 102 CD2 HIS A 5 -4.258 -0.428 -4.634 1.00 30.13 C ATOM 103 CE1 HIS A 5 -3.132 1.193 -3.679 1.00 33.24 C ATOM 104 NE2 HIS A 5 -4.346 0.709 -3.868 1.00 75.52 N ATOM 0 H HIS A 5 -0.862 -3.248 -4.273 1.00 43.24 H new ATOM 0 HA HIS A 5 -3.701 -3.083 -4.904 1.00 21.32 H new ATOM 0 HB2 HIS A 5 -1.185 -1.603 -5.569 1.00 52.32 H new ATOM 0 HB3 HIS A 5 -2.473 -1.551 -6.756 1.00 52.32 H new ATOM 0 HD2 HIS A 5 -5.081 -1.048 -4.957 1.00 30.13 H new ATOM 0 HE1 HIS A 5 -2.887 2.081 -3.115 1.00 33.24 H new ATOM 0 HE2 HIS A 5 -5.209 1.114 -3.504 1.00 75.52 H new ATOM 112 N ILE A 6 -1.626 -4.836 -6.640 1.00 31.44 N ATOM 113 CA ILE A 6 -1.494 -5.756 -7.763 1.00 43.51 C ATOM 114 C ILE A 6 -1.924 -7.166 -7.373 1.00 43.33 C ATOM 115 O ILE A 6 -2.518 -7.888 -8.173 1.00 52.14 O ATOM 116 CB ILE A 6 -0.046 -5.799 -8.288 1.00 12.25 C ATOM 117 CG1 ILE A 6 0.028 -6.620 -9.576 1.00 60.23 C ATOM 118 CG2 ILE A 6 0.883 -6.377 -7.230 1.00 50.45 C ATOM 119 CD1 ILE A 6 1.383 -7.250 -9.814 1.00 74.11 C ATOM 0 H ILE A 6 -0.858 -4.875 -5.970 1.00 31.44 H new ATOM 0 HA ILE A 6 -2.148 -5.386 -8.553 1.00 43.51 H new ATOM 0 HB ILE A 6 0.276 -4.781 -8.510 1.00 12.25 H new ATOM 0 HG12 ILE A 6 -0.728 -7.405 -9.541 1.00 60.23 H new ATOM 0 HG13 ILE A 6 -0.219 -5.978 -10.421 1.00 60.23 H new ATOM 0 HG21 ILE A 6 1.902 -6.401 -7.615 1.00 50.45 H new ATOM 0 HG22 ILE A 6 0.848 -5.755 -6.336 1.00 50.45 H new ATOM 0 HG23 ILE A 6 0.565 -7.389 -6.981 1.00 50.45 H new ATOM 0 HD11 ILE A 6 1.362 -7.817 -10.745 1.00 74.11 H new ATOM 0 HD12 ILE A 6 2.141 -6.469 -9.881 1.00 74.11 H new ATOM 0 HD13 ILE A 6 1.624 -7.918 -8.987 1.00 74.11 H new ATOM 131 N SER A 7 -1.620 -7.551 -6.138 1.00 13.33 N ATOM 132 CA SER A 7 -1.974 -8.876 -5.641 1.00 44.55 C ATOM 133 C SER A 7 -3.452 -9.168 -5.879 1.00 60.32 C ATOM 134 O SER A 7 -3.822 -10.278 -6.261 1.00 22.01 O ATOM 135 CB SER A 7 -1.654 -8.987 -4.150 1.00 5.44 C ATOM 136 OG SER A 7 -0.290 -9.315 -3.943 1.00 55.25 O ATOM 0 H SER A 7 -1.129 -6.965 -5.463 1.00 13.33 H new ATOM 0 HA SER A 7 -1.384 -9.612 -6.187 1.00 44.55 H new ATOM 0 HB2 SER A 7 -1.883 -8.044 -3.655 1.00 5.44 H new ATOM 0 HB3 SER A 7 -2.287 -9.748 -3.695 1.00 5.44 H new ATOM 0 HG SER A 7 0.253 -8.501 -3.993 1.00 55.25 H new ATOM 142 N GLU A 8 -4.292 -8.164 -5.650 1.00 50.32 N ATOM 143 CA GLU A 8 -5.730 -8.313 -5.838 1.00 72.44 C ATOM 144 C GLU A 8 -6.103 -8.179 -7.312 1.00 41.11 C ATOM 145 O GLU A 8 -7.065 -8.790 -7.777 1.00 41.51 O ATOM 146 CB GLU A 8 -6.486 -7.271 -5.013 1.00 14.34 C ATOM 147 CG GLU A 8 -7.963 -7.174 -5.359 1.00 3.12 C ATOM 148 CD GLU A 8 -8.850 -7.158 -4.130 1.00 14.24 C ATOM 149 OE1 GLU A 8 -8.913 -6.107 -3.457 1.00 62.04 O ATOM 150 OE2 GLU A 8 -9.482 -8.195 -3.840 1.00 31.14 O ATOM 0 H GLU A 8 -4.002 -7.239 -5.334 1.00 50.32 H new ATOM 0 HA GLU A 8 -6.013 -9.309 -5.498 1.00 72.44 H new ATOM 0 HB2 GLU A 8 -6.385 -7.514 -3.955 1.00 14.34 H new ATOM 0 HB3 GLU A 8 -6.022 -6.296 -5.162 1.00 14.34 H new ATOM 0 HG2 GLU A 8 -8.137 -6.269 -5.940 1.00 3.12 H new ATOM 0 HG3 GLU A 8 -8.240 -8.017 -5.992 1.00 3.12 H new ATOM 157 N GLN A 9 -5.334 -7.375 -8.040 1.00 15.13 N ATOM 158 CA GLN A 9 -5.585 -7.159 -9.460 1.00 24.01 C ATOM 159 C GLN A 9 -5.142 -8.366 -10.280 1.00 63.03 C ATOM 160 O GLN A 9 -5.946 -8.984 -10.979 1.00 31.22 O ATOM 161 CB GLN A 9 -4.856 -5.904 -9.943 1.00 3.12 C ATOM 162 CG GLN A 9 -5.311 -5.424 -11.311 1.00 73.45 C ATOM 163 CD GLN A 9 -5.456 -3.917 -11.383 1.00 74.13 C ATOM 164 OE1 GLN A 9 -4.502 -3.178 -11.140 1.00 51.23 O ATOM 165 NE2 GLN A 9 -6.654 -3.453 -11.719 1.00 14.34 N ATOM 0 H GLN A 9 -4.533 -6.863 -7.670 1.00 15.13 H new ATOM 0 HA GLN A 9 -6.658 -7.023 -9.597 1.00 24.01 H new ATOM 0 HB2 GLN A 9 -5.008 -5.104 -9.218 1.00 3.12 H new ATOM 0 HB3 GLN A 9 -3.785 -6.106 -9.976 1.00 3.12 H new ATOM 0 HG2 GLN A 9 -4.594 -5.752 -12.064 1.00 73.45 H new ATOM 0 HG3 GLN A 9 -6.266 -5.889 -11.556 1.00 73.45 H new ATOM 0 HE21 GLN A 9 -7.417 -4.102 -11.912 1.00 14.34 H new ATOM 0 HE22 GLN A 9 -6.812 -2.447 -11.784 1.00 14.34 H new ATOM 174 N LEU A 10 -3.858 -8.696 -10.192 1.00 30.34 N ATOM 175 CA LEU A 10 -3.307 -9.830 -10.926 1.00 52.01 C ATOM 176 C LEU A 10 -4.078 -11.108 -10.612 1.00 61.45 C ATOM 177 O LEU A 10 -4.038 -12.072 -11.377 1.00 73.34 O ATOM 178 CB LEU A 10 -1.828 -10.015 -10.583 1.00 31.32 C ATOM 179 CG LEU A 10 -1.523 -10.486 -9.160 1.00 51.03 C ATOM 180 CD1 LEU A 10 -1.481 -12.005 -9.098 1.00 52.11 C ATOM 181 CD2 LEU A 10 -0.209 -9.894 -8.673 1.00 3.10 C ATOM 0 H LEU A 10 -3.179 -8.194 -9.620 1.00 30.34 H new ATOM 0 HA LEU A 10 -3.403 -9.623 -11.992 1.00 52.01 H new ATOM 0 HB2 LEU A 10 -1.401 -10.734 -11.282 1.00 31.32 H new ATOM 0 HB3 LEU A 10 -1.316 -9.067 -10.748 1.00 31.32 H new ATOM 0 HG LEU A 10 -2.321 -10.138 -8.504 1.00 51.03 H new ATOM 0 HD11 LEU A 10 -1.263 -12.322 -8.078 1.00 52.11 H new ATOM 0 HD12 LEU A 10 -2.446 -12.408 -9.405 1.00 52.11 H new ATOM 0 HD13 LEU A 10 -0.704 -12.375 -9.767 1.00 52.11 H new ATOM 0 HD21 LEU A 10 -0.008 -10.240 -7.659 1.00 3.10 H new ATOM 0 HD22 LEU A 10 0.599 -10.211 -9.332 1.00 3.10 H new ATOM 0 HD23 LEU A 10 -0.276 -8.806 -8.679 1.00 3.10 H new ATOM 193 N ARG A 11 -4.780 -11.108 -9.484 1.00 22.20 N ATOM 194 CA ARG A 11 -5.561 -12.268 -9.070 1.00 3.42 C ATOM 195 C ARG A 11 -6.882 -12.333 -9.830 1.00 51.11 C ATOM 196 O ARG A 11 -7.318 -13.406 -10.246 1.00 63.54 O ATOM 197 CB ARG A 11 -5.828 -12.218 -7.564 1.00 51.34 C ATOM 198 CG ARG A 11 -6.839 -13.249 -7.091 1.00 31.21 C ATOM 199 CD ARG A 11 -6.343 -13.992 -5.860 1.00 44.41 C ATOM 200 NE ARG A 11 -5.909 -15.349 -6.178 1.00 25.41 N ATOM 201 CZ ARG A 11 -6.746 -16.364 -6.364 1.00 45.10 C ATOM 202 NH1 ARG A 11 -8.054 -16.175 -6.265 1.00 51.21 N ATOM 203 NH2 ARG A 11 -6.274 -17.571 -6.650 1.00 40.34 N ATOM 0 H ARG A 11 -4.824 -10.318 -8.840 1.00 22.20 H new ATOM 0 HA ARG A 11 -4.985 -13.164 -9.300 1.00 3.42 H new ATOM 0 HB2 ARG A 11 -4.889 -12.371 -7.032 1.00 51.34 H new ATOM 0 HB3 ARG A 11 -6.186 -11.223 -7.300 1.00 51.34 H new ATOM 0 HG2 ARG A 11 -7.784 -12.756 -6.863 1.00 31.21 H new ATOM 0 HG3 ARG A 11 -7.036 -13.961 -7.892 1.00 31.21 H new ATOM 0 HD2 ARG A 11 -5.515 -13.442 -5.414 1.00 44.41 H new ATOM 0 HD3 ARG A 11 -7.138 -14.031 -5.115 1.00 44.41 H new ATOM 0 HE ARG A 11 -4.908 -15.528 -6.262 1.00 25.41 H new ATOM 0 HH11 ARG A 11 -8.420 -15.249 -6.046 1.00 51.21 H new ATOM 0 HH12 ARG A 11 -8.694 -16.956 -6.408 1.00 51.21 H new ATOM 0 HH21 ARG A 11 -5.268 -17.720 -6.727 1.00 40.34 H new ATOM 0 HH22 ARG A 11 -6.917 -18.350 -6.793 1.00 40.34 H new ATOM 217 N ARG A 12 -7.515 -11.178 -10.007 1.00 1.43 N ATOM 218 CA ARG A 12 -8.787 -11.104 -10.715 1.00 50.20 C ATOM 219 C ARG A 12 -8.570 -10.781 -12.190 1.00 41.34 C ATOM 220 O ARG A 12 -8.830 -11.610 -13.062 1.00 53.25 O ATOM 221 CB ARG A 12 -9.689 -10.046 -10.078 1.00 13.44 C ATOM 222 CG ARG A 12 -9.920 -10.258 -8.590 1.00 41.43 C ATOM 223 CD ARG A 12 -11.375 -10.027 -8.214 1.00 0.34 C ATOM 224 NE ARG A 12 -11.706 -10.617 -6.919 1.00 44.32 N ATOM 225 CZ ARG A 12 -12.855 -10.406 -6.288 1.00 31.23 C ATOM 226 NH1 ARG A 12 -13.779 -9.624 -6.829 1.00 31.51 N ATOM 227 NH2 ARG A 12 -13.082 -10.979 -5.112 1.00 53.24 N ATOM 0 H ARG A 12 -7.167 -10.280 -9.670 1.00 1.43 H new ATOM 0 HA ARG A 12 -9.272 -12.077 -10.641 1.00 50.20 H new ATOM 0 HB2 ARG A 12 -9.245 -9.062 -10.232 1.00 13.44 H new ATOM 0 HB3 ARG A 12 -10.651 -10.045 -10.590 1.00 13.44 H new ATOM 0 HG2 ARG A 12 -9.629 -11.272 -8.316 1.00 41.43 H new ATOM 0 HG3 ARG A 12 -9.284 -9.579 -8.022 1.00 41.43 H new ATOM 0 HD2 ARG A 12 -11.577 -8.956 -8.187 1.00 0.34 H new ATOM 0 HD3 ARG A 12 -12.020 -10.453 -8.982 1.00 0.34 H new ATOM 0 HE ARG A 12 -11.017 -11.224 -6.475 1.00 44.32 H new ATOM 0 HH11 ARG A 12 -13.608 -9.183 -7.732 1.00 31.51 H new ATOM 0 HH12 ARG A 12 -14.661 -9.464 -6.342 1.00 31.51 H new ATOM 0 HH21 ARG A 12 -12.374 -11.581 -4.693 1.00 53.24 H new ATOM 0 HH22 ARG A 12 -13.965 -10.817 -4.628 1.00 53.24 H new ATOM 241 N ARG A 13 -8.092 -9.571 -12.462 1.00 11.43 N ATOM 242 CA ARG A 13 -7.842 -9.137 -13.831 1.00 62.41 C ATOM 243 C ARG A 13 -6.377 -8.754 -14.021 1.00 12.42 C ATOM 244 O ARG A 13 -6.015 -7.581 -13.925 1.00 50.20 O ATOM 245 CB ARG A 13 -8.741 -7.952 -14.186 1.00 1.31 C ATOM 246 CG ARG A 13 -9.852 -8.301 -15.162 1.00 52.23 C ATOM 247 CD ARG A 13 -10.198 -7.121 -16.058 1.00 23.41 C ATOM 248 NE ARG A 13 -11.634 -6.855 -16.083 1.00 25.40 N ATOM 249 CZ ARG A 13 -12.218 -6.057 -16.970 1.00 23.42 C ATOM 250 NH1 ARG A 13 -11.493 -5.451 -17.900 1.00 3.25 N ATOM 251 NH2 ARG A 13 -13.530 -5.865 -16.928 1.00 61.21 N ATOM 0 H ARG A 13 -7.870 -8.873 -11.752 1.00 11.43 H new ATOM 0 HA ARG A 13 -8.071 -9.969 -14.497 1.00 62.41 H new ATOM 0 HB2 ARG A 13 -9.183 -7.556 -13.272 1.00 1.31 H new ATOM 0 HB3 ARG A 13 -8.129 -7.158 -14.614 1.00 1.31 H new ATOM 0 HG2 ARG A 13 -9.546 -9.148 -15.776 1.00 52.23 H new ATOM 0 HG3 ARG A 13 -10.739 -8.612 -14.610 1.00 52.23 H new ATOM 0 HD2 ARG A 13 -9.671 -6.233 -15.708 1.00 23.41 H new ATOM 0 HD3 ARG A 13 -9.849 -7.320 -17.071 1.00 23.41 H new ATOM 0 HE ARG A 13 -12.220 -7.307 -15.381 1.00 25.40 H new ATOM 0 HH11 ARG A 13 -10.484 -5.597 -17.936 1.00 3.25 H new ATOM 0 HH12 ARG A 13 -11.944 -4.839 -18.580 1.00 3.25 H new ATOM 0 HH21 ARG A 13 -14.091 -6.330 -16.214 1.00 61.21 H new ATOM 0 HH22 ARG A 13 -13.978 -5.252 -17.609 1.00 61.21 H new ATOM 265 N ASP A 14 -5.540 -9.749 -14.289 1.00 71.54 N ATOM 266 CA ASP A 14 -4.115 -9.517 -14.493 1.00 40.41 C ATOM 267 C ASP A 14 -3.854 -8.912 -15.869 1.00 73.23 C ATOM 268 O ASP A 14 -3.136 -9.489 -16.686 1.00 22.35 O ATOM 269 CB ASP A 14 -3.336 -10.824 -14.341 1.00 1.14 C ATOM 270 CG ASP A 14 -3.977 -11.971 -15.096 1.00 61.32 C ATOM 271 OD1 ASP A 14 -3.738 -13.138 -14.718 1.00 54.25 O ATOM 272 OD2 ASP A 14 -4.718 -11.703 -16.065 1.00 2.02 O ATOM 0 H ASP A 14 -5.824 -10.725 -14.370 1.00 71.54 H new ATOM 0 HA ASP A 14 -3.776 -8.811 -13.735 1.00 40.41 H new ATOM 0 HB2 ASP A 14 -2.317 -10.680 -14.701 1.00 1.14 H new ATOM 0 HB3 ASP A 14 -3.267 -11.082 -13.284 1.00 1.14 H new ATOM 277 N ARG A 15 -4.444 -7.748 -16.120 1.00 1.32 N ATOM 278 CA ARG A 15 -4.277 -7.066 -17.398 1.00 33.41 C ATOM 279 C ARG A 15 -3.010 -6.217 -17.400 1.00 0.52 C ATOM 280 O ARG A 15 -2.472 -5.886 -18.458 1.00 34.52 O ATOM 281 CB ARG A 15 -5.494 -6.188 -17.694 1.00 0.30 C ATOM 282 CG ARG A 15 -5.612 -4.982 -16.777 1.00 1.44 C ATOM 283 CD ARG A 15 -6.799 -4.109 -17.153 1.00 70.03 C ATOM 284 NE ARG A 15 -6.675 -2.756 -16.619 1.00 1.41 N ATOM 285 CZ ARG A 15 -5.818 -1.856 -17.088 1.00 40.24 C ATOM 286 NH1 ARG A 15 -5.014 -2.164 -18.097 1.00 12.12 N ATOM 287 NH2 ARG A 15 -5.764 -0.644 -16.549 1.00 71.53 N ATOM 0 H ARG A 15 -5.042 -7.257 -15.455 1.00 1.32 H new ATOM 0 HA ARG A 15 -4.186 -7.823 -18.177 1.00 33.41 H new ATOM 0 HB2 ARG A 15 -5.441 -5.845 -18.727 1.00 0.30 H new ATOM 0 HB3 ARG A 15 -6.397 -6.792 -17.605 1.00 0.30 H new ATOM 0 HG2 ARG A 15 -5.718 -5.317 -15.745 1.00 1.44 H new ATOM 0 HG3 ARG A 15 -4.696 -4.394 -16.828 1.00 1.44 H new ATOM 0 HD2 ARG A 15 -6.886 -4.064 -18.239 1.00 70.03 H new ATOM 0 HD3 ARG A 15 -7.716 -4.564 -16.779 1.00 70.03 H new ATOM 0 HE ARG A 15 -7.280 -2.487 -15.843 1.00 1.41 H new ATOM 0 HH11 ARG A 15 -5.053 -3.094 -18.515 1.00 12.12 H new ATOM 0 HH12 ARG A 15 -4.357 -1.471 -18.455 1.00 12.12 H new ATOM 0 HH21 ARG A 15 -6.381 -0.403 -15.774 1.00 71.53 H new ATOM 0 HH22 ARG A 15 -5.105 0.046 -16.910 1.00 71.53 H new ATOM 301 N LEU A 16 -2.538 -5.865 -16.209 1.00 10.11 N ATOM 302 CA LEU A 16 -1.334 -5.053 -16.072 1.00 41.24 C ATOM 303 C LEU A 16 -0.081 -5.918 -16.160 1.00 3.02 C ATOM 304 O LEU A 16 1.000 -5.429 -16.488 1.00 20.31 O ATOM 305 CB LEU A 16 -1.353 -4.296 -14.743 1.00 53.02 C ATOM 306 CG LEU A 16 -0.881 -5.079 -13.518 1.00 30.31 C ATOM 307 CD1 LEU A 16 0.529 -4.663 -13.129 1.00 12.43 C ATOM 308 CD2 LEU A 16 -1.840 -4.877 -12.353 1.00 44.15 C ATOM 0 H LEU A 16 -2.971 -6.129 -15.324 1.00 10.11 H new ATOM 0 HA LEU A 16 -1.315 -4.334 -16.891 1.00 41.24 H new ATOM 0 HB2 LEU A 16 -0.729 -3.408 -14.845 1.00 53.02 H new ATOM 0 HB3 LEU A 16 -2.370 -3.951 -14.559 1.00 53.02 H new ATOM 0 HG LEU A 16 -0.868 -6.139 -13.771 1.00 30.31 H new ATOM 0 HD11 LEU A 16 0.848 -5.231 -12.255 1.00 12.43 H new ATOM 0 HD12 LEU A 16 1.208 -4.861 -13.958 1.00 12.43 H new ATOM 0 HD13 LEU A 16 0.543 -3.599 -12.895 1.00 12.43 H new ATOM 0 HD21 LEU A 16 -1.488 -5.442 -11.490 1.00 44.15 H new ATOM 0 HD22 LEU A 16 -1.886 -3.818 -12.099 1.00 44.15 H new ATOM 0 HD23 LEU A 16 -2.833 -5.226 -12.635 1.00 44.15 H new ATOM 320 N GLN A 17 -0.235 -7.205 -15.866 1.00 62.00 N ATOM 321 CA GLN A 17 0.885 -8.138 -15.913 1.00 73.11 C ATOM 322 C GLN A 17 1.587 -8.078 -17.265 1.00 42.35 C ATOM 323 O GLN A 17 2.797 -8.288 -17.357 1.00 73.15 O ATOM 324 CB GLN A 17 0.400 -9.563 -15.640 1.00 61.10 C ATOM 325 CG GLN A 17 0.838 -10.106 -14.289 1.00 74.13 C ATOM 326 CD GLN A 17 0.690 -11.612 -14.190 1.00 0.41 C ATOM 327 OE1 GLN A 17 1.495 -12.364 -14.741 1.00 14.52 O ATOM 328 NE2 GLN A 17 -0.342 -12.060 -13.485 1.00 23.34 N ATOM 0 H GLN A 17 -1.123 -7.625 -15.593 1.00 62.00 H new ATOM 0 HA GLN A 17 1.598 -7.850 -15.141 1.00 73.11 H new ATOM 0 HB2 GLN A 17 -0.688 -9.584 -15.695 1.00 61.10 H new ATOM 0 HB3 GLN A 17 0.772 -10.221 -16.425 1.00 61.10 H new ATOM 0 HG2 GLN A 17 1.879 -9.835 -14.113 1.00 74.13 H new ATOM 0 HG3 GLN A 17 0.248 -9.634 -13.503 1.00 74.13 H new ATOM 0 HE21 GLN A 17 -0.984 -11.401 -13.045 1.00 23.34 H new ATOM 0 HE22 GLN A 17 -0.493 -13.064 -13.383 1.00 23.34 H new ATOM 337 N ARG A 18 0.821 -7.789 -18.312 1.00 70.44 N ATOM 338 CA ARG A 18 1.370 -7.703 -19.660 1.00 50.02 C ATOM 339 C ARG A 18 2.084 -6.371 -19.872 1.00 73.02 C ATOM 340 O ARG A 18 3.114 -6.309 -20.542 1.00 50.53 O ATOM 341 CB ARG A 18 0.258 -7.869 -20.698 1.00 65.02 C ATOM 342 CG ARG A 18 0.710 -7.594 -22.123 1.00 52.32 C ATOM 343 CD ARG A 18 -0.128 -8.364 -23.132 1.00 22.44 C ATOM 344 NE ARG A 18 -0.735 -7.484 -24.125 1.00 54.44 N ATOM 345 CZ ARG A 18 -1.438 -7.922 -25.164 1.00 50.31 C ATOM 346 NH1 ARG A 18 -1.621 -9.223 -25.344 1.00 2.43 N ATOM 347 NH2 ARG A 18 -1.960 -7.058 -26.026 1.00 2.14 N ATOM 0 H ARG A 18 -0.182 -7.610 -18.253 1.00 70.44 H new ATOM 0 HA ARG A 18 2.095 -8.508 -19.782 1.00 50.02 H new ATOM 0 HB2 ARG A 18 -0.134 -8.885 -20.639 1.00 65.02 H new ATOM 0 HB3 ARG A 18 -0.563 -7.196 -20.450 1.00 65.02 H new ATOM 0 HG2 ARG A 18 0.639 -6.526 -22.329 1.00 52.32 H new ATOM 0 HG3 ARG A 18 1.759 -7.870 -22.233 1.00 52.32 H new ATOM 0 HD2 ARG A 18 0.498 -9.101 -23.635 1.00 22.44 H new ATOM 0 HD3 ARG A 18 -0.910 -8.914 -22.609 1.00 22.44 H new ATOM 0 HE ARG A 18 -0.613 -6.477 -24.016 1.00 54.44 H new ATOM 0 HH11 ARG A 18 -1.222 -9.890 -24.684 1.00 2.43 H new ATOM 0 HH12 ARG A 18 -2.161 -9.556 -26.142 1.00 2.43 H new ATOM 0 HH21 ARG A 18 -1.822 -6.056 -25.891 1.00 2.14 H new ATOM 0 HH22 ARG A 18 -2.499 -7.396 -26.823 1.00 2.14 H new ATOM 361 N GLN A 19 1.528 -5.310 -19.297 1.00 52.40 N ATOM 362 CA GLN A 19 2.111 -3.979 -19.424 1.00 71.25 C ATOM 363 C GLN A 19 3.484 -3.921 -18.764 1.00 23.31 C ATOM 364 O GLN A 19 4.474 -3.557 -19.398 1.00 51.21 O ATOM 365 CB GLN A 19 1.187 -2.932 -18.800 1.00 31.41 C ATOM 366 CG GLN A 19 0.414 -2.115 -19.823 1.00 31.53 C ATOM 367 CD GLN A 19 -0.758 -2.876 -20.411 1.00 52.44 C ATOM 368 OE1 GLN A 19 -1.621 -3.368 -19.685 1.00 34.53 O ATOM 369 NE2 GLN A 19 -0.795 -2.975 -21.735 1.00 51.31 N ATOM 0 H GLN A 19 0.675 -5.346 -18.739 1.00 52.40 H new ATOM 0 HA GLN A 19 2.229 -3.762 -20.486 1.00 71.25 H new ATOM 0 HB2 GLN A 19 0.480 -3.432 -18.138 1.00 31.41 H new ATOM 0 HB3 GLN A 19 1.780 -2.258 -18.182 1.00 31.41 H new ATOM 0 HG2 GLN A 19 0.050 -1.201 -19.353 1.00 31.53 H new ATOM 0 HG3 GLN A 19 1.087 -1.814 -20.626 1.00 31.53 H new ATOM 0 HE21 GLN A 19 -0.058 -2.552 -22.299 1.00 51.31 H new ATOM 0 HE22 GLN A 19 -1.560 -3.474 -22.188 1.00 51.31 H new ATOM 378 N ALA A 20 3.537 -4.283 -17.486 1.00 54.21 N ATOM 379 CA ALA A 20 4.789 -4.273 -16.740 1.00 72.42 C ATOM 380 C ALA A 20 5.505 -5.615 -16.853 1.00 43.24 C ATOM 381 O ALA A 20 5.572 -6.205 -17.933 1.00 14.25 O ATOM 382 CB ALA A 20 4.531 -3.932 -15.280 1.00 71.20 C ATOM 0 H ALA A 20 2.727 -4.587 -16.946 1.00 54.21 H new ATOM 0 HA ALA A 20 5.435 -3.508 -17.171 1.00 72.42 H new ATOM 0 HB1 ALA A 20 5.475 -3.928 -14.735 1.00 71.20 H new ATOM 0 HB2 ALA A 20 4.069 -2.947 -15.213 1.00 71.20 H new ATOM 0 HB3 ALA A 20 3.864 -4.676 -14.845 1.00 71.20 H new