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+ -129:sc= -0.0139 (180deg=-0.963) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 7 SER OG : rot 83:sc= 1.17 USER MOD Single : A 9 GLN : amide:sc= -0.0251 X(o=-0.025,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.14) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.514 0.555 -0.492 1.00 32.33 N ATOM 2 CA ARG A 1 2.420 0.175 -1.569 1.00 3.03 C ATOM 3 C ARG A 1 1.642 -0.304 -2.791 1.00 22.03 C ATOM 4 O ARG A 1 0.413 -0.375 -2.768 1.00 4.23 O ATOM 5 CB ARG A 1 3.376 -0.923 -1.097 1.00 13.53 C ATOM 6 CG ARG A 1 4.164 -0.550 0.148 1.00 44.41 C ATOM 7 CD ARG A 1 4.064 -1.628 1.215 1.00 22.40 C ATOM 8 NE ARG A 1 2.969 -1.375 2.148 1.00 64.41 N ATOM 9 CZ ARG A 1 2.988 -0.408 3.058 1.00 40.11 C ATOM 10 NH1 ARG A 1 4.039 0.394 3.157 1.00 64.24 N ATOM 11 NH2 ARG A 1 1.953 -0.241 3.871 1.00 1.54 N ATOM 0 H1 ARG A 1 1.762 1.505 -0.148 1.00 32.33 H new ATOM 0 H2 ARG A 1 0.536 0.560 -0.846 1.00 32.33 H new ATOM 0 H3 ARG A 1 1.596 -0.128 0.288 1.00 32.33 H new ATOM 0 HA ARG A 1 2.999 1.055 -1.850 1.00 3.03 H new ATOM 0 HB2 ARG A 1 2.805 -1.829 -0.897 1.00 13.53 H new ATOM 0 HB3 ARG A 1 4.073 -1.157 -1.902 1.00 13.53 H new ATOM 0 HG2 ARG A 1 5.210 -0.394 -0.116 1.00 44.41 H new ATOM 0 HG3 ARG A 1 3.791 0.394 0.547 1.00 44.41 H new ATOM 0 HD2 ARG A 1 3.917 -2.597 0.738 1.00 22.40 H new ATOM 0 HD3 ARG A 1 5.004 -1.682 1.765 1.00 22.40 H new ATOM 0 HE ARG A 1 2.145 -1.974 2.098 1.00 64.41 H new ATOM 0 HH11 ARG A 1 4.836 0.269 2.533 1.00 64.24 H new ATOM 0 HH12 ARG A 1 4.050 1.136 3.857 1.00 64.24 H new ATOM 0 HH21 ARG A 1 1.142 -0.855 3.797 1.00 1.54 H new ATOM 0 HH22 ARG A 1 1.968 0.502 4.570 1.00 1.54 H new ATOM 25 N TRP A 2 2.366 -0.631 -3.855 1.00 52.22 N ATOM 26 CA TRP A 2 1.743 -1.103 -5.087 1.00 1.50 C ATOM 27 C TRP A 2 1.455 -2.598 -5.013 1.00 51.11 C ATOM 28 O TRP A 2 0.645 -3.123 -5.778 1.00 23.02 O ATOM 29 CB TRP A 2 2.645 -0.803 -6.286 1.00 12.04 C ATOM 30 CG TRP A 2 2.065 -1.254 -7.592 1.00 42.12 C ATOM 31 CD1 TRP A 2 2.311 -2.434 -8.234 1.00 34.32 C ATOM 32 CD2 TRP A 2 1.145 -0.530 -8.417 1.00 20.53 C ATOM 33 NE1 TRP A 2 1.598 -2.488 -9.408 1.00 23.24 N ATOM 34 CE2 TRP A 2 0.875 -1.333 -9.542 1.00 52.15 C ATOM 35 CE3 TRP A 2 0.522 0.716 -8.313 1.00 35.23 C ATOM 36 CZ2 TRP A 2 0.010 -0.927 -10.555 1.00 74.11 C ATOM 37 CZ3 TRP A 2 -0.337 1.117 -9.319 1.00 4.23 C ATOM 38 CH2 TRP A 2 -0.587 0.298 -10.427 1.00 60.25 C ATOM 0 H TRP A 2 3.384 -0.578 -3.890 1.00 52.22 H new ATOM 0 HA TRP A 2 0.797 -0.576 -5.212 1.00 1.50 H new ATOM 0 HB2 TRP A 2 2.833 0.270 -6.331 1.00 12.04 H new ATOM 0 HB3 TRP A 2 3.609 -1.289 -6.137 1.00 12.04 H new ATOM 0 HD1 TRP A 2 2.969 -3.210 -7.873 1.00 34.32 H new ATOM 0 HE1 TRP A 2 1.606 -3.263 -10.072 1.00 23.24 H new ATOM 0 HE3 TRP A 2 0.708 1.354 -7.462 1.00 35.23 H new ATOM 0 HZ2 TRP A 2 -0.183 -1.556 -11.411 1.00 74.11 H new ATOM 0 HZ3 TRP A 2 -0.824 2.079 -9.249 1.00 4.23 H new ATOM 0 HH2 TRP A 2 -1.264 0.640 -11.196 1.00 60.25 H new ATOM 49 N LYS A 3 2.122 -3.280 -4.088 1.00 12.40 N ATOM 50 CA LYS A 3 1.936 -4.715 -3.913 1.00 23.23 C ATOM 51 C LYS A 3 0.490 -5.037 -3.550 1.00 1.32 C ATOM 52 O LYS A 3 -0.056 -6.054 -3.978 1.00 43.32 O ATOM 53 CB LYS A 3 2.875 -5.243 -2.825 1.00 44.54 C ATOM 54 CG LYS A 3 2.448 -4.866 -1.417 1.00 73.24 C ATOM 55 CD LYS A 3 3.391 -5.442 -0.375 1.00 65.32 C ATOM 56 CE LYS A 3 3.215 -6.946 -0.234 1.00 33.42 C ATOM 57 NZ LYS A 3 2.463 -7.303 1.001 1.00 11.12 N ATOM 0 H LYS A 3 2.797 -2.861 -3.448 1.00 12.40 H new ATOM 0 HA LYS A 3 2.172 -5.204 -4.858 1.00 23.23 H new ATOM 0 HB2 LYS A 3 2.930 -6.329 -2.900 1.00 44.54 H new ATOM 0 HB3 LYS A 3 3.879 -4.859 -3.006 1.00 44.54 H new ATOM 0 HG2 LYS A 3 2.420 -3.780 -1.323 1.00 73.24 H new ATOM 0 HG3 LYS A 3 1.436 -5.228 -1.233 1.00 73.24 H new ATOM 0 HD2 LYS A 3 4.421 -5.220 -0.653 1.00 65.32 H new ATOM 0 HD3 LYS A 3 3.209 -4.962 0.587 1.00 65.32 H new ATOM 0 HE2 LYS A 3 2.687 -7.333 -1.105 1.00 33.42 H new ATOM 0 HE3 LYS A 3 4.193 -7.426 -0.215 1.00 33.42 H new ATOM 0 HZ1 LYS A 3 2.364 -8.337 1.061 1.00 11.12 H new ATOM 0 HZ2 LYS A 3 2.979 -6.956 1.834 1.00 11.12 H new ATOM 0 HZ3 LYS A 3 1.520 -6.866 0.972 1.00 11.12 H new ATOM 71 N ARG A 4 -0.125 -4.163 -2.760 1.00 32.14 N ATOM 72 CA ARG A 4 -1.508 -4.355 -2.340 1.00 12.51 C ATOM 73 C ARG A 4 -2.473 -4.004 -3.469 1.00 65.24 C ATOM 74 O ARG A 4 -3.578 -4.542 -3.546 1.00 23.04 O ATOM 75 CB ARG A 4 -1.814 -3.498 -1.110 1.00 44.41 C ATOM 76 CG ARG A 4 -3.291 -3.444 -0.757 1.00 10.40 C ATOM 77 CD ARG A 4 -3.508 -3.517 0.746 1.00 5.34 C ATOM 78 NE ARG A 4 -3.097 -4.806 1.297 1.00 44.44 N ATOM 79 CZ ARG A 4 -3.285 -5.158 2.564 1.00 42.45 C ATOM 80 NH1 ARG A 4 -3.875 -4.321 3.407 1.00 63.43 N ATOM 81 NH2 ARG A 4 -2.883 -6.348 2.989 1.00 31.43 N ATOM 0 H ARG A 4 0.312 -3.316 -2.398 1.00 32.14 H new ATOM 0 HA ARG A 4 -1.641 -5.406 -2.085 1.00 12.51 H new ATOM 0 HB2 ARG A 4 -1.260 -3.890 -0.257 1.00 44.41 H new ATOM 0 HB3 ARG A 4 -1.454 -2.484 -1.285 1.00 44.41 H new ATOM 0 HG2 ARG A 4 -3.725 -2.522 -1.144 1.00 10.40 H new ATOM 0 HG3 ARG A 4 -3.812 -4.270 -1.241 1.00 10.40 H new ATOM 0 HD2 ARG A 4 -2.946 -2.719 1.232 1.00 5.34 H new ATOM 0 HD3 ARG A 4 -4.561 -3.347 0.969 1.00 5.34 H new ATOM 0 HE ARG A 4 -2.640 -5.473 0.674 1.00 44.44 H new ATOM 0 HH11 ARG A 4 -4.185 -3.405 3.083 1.00 63.43 H new ATOM 0 HH12 ARG A 4 -4.018 -4.593 4.379 1.00 63.43 H new ATOM 0 HH21 ARG A 4 -2.429 -6.994 2.343 1.00 31.43 H new ATOM 0 HH22 ARG A 4 -3.028 -6.618 3.962 1.00 31.43 H new ATOM 95 N HIS A 5 -2.047 -3.099 -4.345 1.00 2.13 N ATOM 96 CA HIS A 5 -2.872 -2.677 -5.471 1.00 14.44 C ATOM 97 C HIS A 5 -2.691 -3.615 -6.660 1.00 5.12 C ATOM 98 O HIS A 5 -3.528 -3.659 -7.561 1.00 73.32 O ATOM 99 CB HIS A 5 -2.523 -1.245 -5.878 1.00 11.23 C ATOM 100 CG HIS A 5 -3.670 -0.290 -5.754 1.00 75.23 C ATOM 101 ND1 HIS A 5 -4.305 -0.027 -4.559 1.00 13.11 N ATOM 102 CD2 HIS A 5 -4.296 0.467 -6.686 1.00 0.34 C ATOM 103 CE1 HIS A 5 -5.273 0.850 -4.760 1.00 62.24 C ATOM 104 NE2 HIS A 5 -5.288 1.166 -6.043 1.00 1.23 N ATOM 0 H HIS A 5 -1.135 -2.644 -4.296 1.00 2.13 H new ATOM 0 HA HIS A 5 -3.916 -2.714 -5.158 1.00 14.44 H new ATOM 0 HB2 HIS A 5 -1.698 -0.891 -5.260 1.00 11.23 H new ATOM 0 HB3 HIS A 5 -2.171 -1.245 -6.910 1.00 11.23 H new ATOM 0 HD2 HIS A 5 -4.059 0.513 -7.739 1.00 0.34 H new ATOM 0 HE1 HIS A 5 -5.938 1.242 -4.005 1.00 62.24 H new ATOM 0 HE2 HIS A 5 -5.932 1.823 -6.484 1.00 1.23 H new ATOM 112 N ILE A 6 -1.592 -4.362 -6.655 1.00 44.22 N ATOM 113 CA ILE A 6 -1.301 -5.299 -7.733 1.00 41.33 C ATOM 114 C ILE A 6 -1.639 -6.729 -7.325 1.00 53.52 C ATOM 115 O ILE A 6 -2.096 -7.527 -8.143 1.00 41.12 O ATOM 116 CB ILE A 6 0.180 -5.233 -8.152 1.00 73.22 C ATOM 117 CG1 ILE A 6 0.415 -6.078 -9.406 1.00 44.42 C ATOM 118 CG2 ILE A 6 1.073 -5.704 -7.014 1.00 44.34 C ATOM 119 CD1 ILE A 6 1.815 -6.644 -9.499 1.00 41.43 C ATOM 0 H ILE A 6 -0.889 -4.337 -5.917 1.00 44.22 H new ATOM 0 HA ILE A 6 -1.923 -5.009 -8.580 1.00 41.33 H new ATOM 0 HB ILE A 6 0.433 -4.198 -8.382 1.00 73.22 H new ATOM 0 HG12 ILE A 6 -0.302 -6.899 -9.421 1.00 44.42 H new ATOM 0 HG13 ILE A 6 0.219 -5.468 -10.288 1.00 44.42 H new ATOM 0 HG21 ILE A 6 2.116 -5.652 -7.325 1.00 44.34 H new ATOM 0 HG22 ILE A 6 0.921 -5.065 -6.144 1.00 44.34 H new ATOM 0 HG23 ILE A 6 0.822 -6.733 -6.757 1.00 44.34 H new ATOM 0 HD11 ILE A 6 1.910 -7.232 -10.412 1.00 41.43 H new ATOM 0 HD12 ILE A 6 2.537 -5.828 -9.516 1.00 41.43 H new ATOM 0 HD13 ILE A 6 2.008 -7.281 -8.636 1.00 41.43 H new ATOM 131 N SER A 7 -1.414 -7.044 -6.054 1.00 23.41 N ATOM 132 CA SER A 7 -1.693 -8.379 -5.537 1.00 3.13 C ATOM 133 C SER A 7 -3.104 -8.822 -5.910 1.00 11.01 C ATOM 134 O SER A 7 -3.322 -9.967 -6.304 1.00 33.10 O ATOM 135 CB SER A 7 -1.523 -8.406 -4.017 1.00 1.45 C ATOM 136 OG SER A 7 -0.171 -8.632 -3.658 1.00 44.03 O ATOM 0 H SER A 7 -1.039 -6.394 -5.363 1.00 23.41 H new ATOM 0 HA SER A 7 -0.982 -9.072 -5.987 1.00 3.13 H new ATOM 0 HB2 SER A 7 -1.862 -7.460 -3.593 1.00 1.45 H new ATOM 0 HB3 SER A 7 -2.151 -9.189 -3.592 1.00 1.45 H new ATOM 0 HG SER A 7 0.321 -7.785 -3.688 1.00 44.03 H new ATOM 142 N GLU A 8 -4.059 -7.905 -5.782 1.00 64.53 N ATOM 143 CA GLU A 8 -5.449 -8.202 -6.105 1.00 53.22 C ATOM 144 C GLU A 8 -5.687 -8.125 -7.611 1.00 4.23 C ATOM 145 O GLU A 8 -6.566 -8.800 -8.145 1.00 40.44 O ATOM 146 CB GLU A 8 -6.383 -7.230 -5.380 1.00 43.34 C ATOM 147 CG GLU A 8 -7.820 -7.288 -5.868 1.00 74.34 C ATOM 148 CD GLU A 8 -8.823 -7.286 -4.731 1.00 31.32 C ATOM 149 OE1 GLU A 8 -9.125 -8.378 -4.205 1.00 72.22 O ATOM 150 OE2 GLU A 8 -9.306 -6.194 -4.366 1.00 44.23 O ATOM 0 H GLU A 8 -3.895 -6.952 -5.457 1.00 64.53 H new ATOM 0 HA GLU A 8 -5.663 -9.218 -5.772 1.00 53.22 H new ATOM 0 HB2 GLU A 8 -6.362 -7.447 -4.312 1.00 43.34 H new ATOM 0 HB3 GLU A 8 -6.006 -6.215 -5.506 1.00 43.34 H new ATOM 0 HG2 GLU A 8 -8.013 -6.436 -6.519 1.00 74.34 H new ATOM 0 HG3 GLU A 8 -7.960 -8.187 -6.469 1.00 74.34 H new ATOM 157 N GLN A 9 -4.896 -7.297 -8.287 1.00 32.42 N ATOM 158 CA GLN A 9 -5.021 -7.131 -9.730 1.00 71.20 C ATOM 159 C GLN A 9 -4.419 -8.322 -10.469 1.00 42.52 C ATOM 160 O GLN A 9 -5.110 -9.017 -11.215 1.00 43.34 O ATOM 161 CB GLN A 9 -4.336 -5.839 -10.177 1.00 11.41 C ATOM 162 CG GLN A 9 -5.111 -5.075 -11.238 1.00 53.33 C ATOM 163 CD GLN A 9 -5.298 -3.612 -10.885 1.00 60.34 C ATOM 164 OE1 GLN A 9 -6.417 -3.099 -10.887 1.00 74.31 O ATOM 165 NE2 GLN A 9 -4.199 -2.932 -10.580 1.00 13.13 N ATOM 0 H GLN A 9 -4.163 -6.732 -7.859 1.00 32.42 H new ATOM 0 HA GLN A 9 -6.082 -7.074 -9.973 1.00 71.20 H new ATOM 0 HB2 GLN A 9 -4.192 -5.195 -9.310 1.00 11.41 H new ATOM 0 HB3 GLN A 9 -3.345 -6.078 -10.564 1.00 11.41 H new ATOM 0 HG2 GLN A 9 -4.586 -5.151 -12.190 1.00 53.33 H new ATOM 0 HG3 GLN A 9 -6.088 -5.540 -11.374 1.00 53.33 H new ATOM 0 HE21 GLN A 9 -3.292 -3.398 -10.591 1.00 13.13 H new ATOM 0 HE22 GLN A 9 -4.262 -1.944 -10.335 1.00 13.13 H new ATOM 174 N LEU A 10 -3.128 -8.551 -10.258 1.00 24.12 N ATOM 175 CA LEU A 10 -2.431 -9.658 -10.904 1.00 53.15 C ATOM 176 C LEU A 10 -3.177 -10.971 -10.688 1.00 42.02 C ATOM 177 O LEU A 10 -3.024 -11.918 -11.460 1.00 42.43 O ATOM 178 CB LEU A 10 -1.005 -9.774 -10.365 1.00 45.52 C ATOM 179 CG LEU A 10 -0.874 -10.109 -8.879 1.00 42.20 C ATOM 180 CD1 LEU A 10 -0.753 -11.612 -8.679 1.00 55.44 C ATOM 181 CD2 LEU A 10 0.324 -9.391 -8.274 1.00 14.14 C ATOM 0 H LEU A 10 -2.542 -7.985 -9.644 1.00 24.12 H new ATOM 0 HA LEU A 10 -2.392 -9.455 -11.974 1.00 53.15 H new ATOM 0 HB2 LEU A 10 -0.483 -10.541 -10.937 1.00 45.52 H new ATOM 0 HB3 LEU A 10 -0.490 -8.832 -10.551 1.00 45.52 H new ATOM 0 HG LEU A 10 -1.774 -9.766 -8.368 1.00 42.20 H new ATOM 0 HD11 LEU A 10 -0.661 -11.831 -7.615 1.00 55.44 H new ATOM 0 HD12 LEU A 10 -1.641 -12.104 -9.075 1.00 55.44 H new ATOM 0 HD13 LEU A 10 0.130 -11.979 -9.203 1.00 55.44 H new ATOM 0 HD21 LEU A 10 0.402 -9.641 -7.216 1.00 14.14 H new ATOM 0 HD22 LEU A 10 1.233 -9.703 -8.788 1.00 14.14 H new ATOM 0 HD23 LEU A 10 0.196 -8.314 -8.384 1.00 14.14 H new ATOM 193 N ARG A 11 -3.985 -11.020 -9.634 1.00 53.25 N ATOM 194 CA ARG A 11 -4.756 -12.216 -9.317 1.00 64.23 C ATOM 195 C ARG A 11 -5.930 -12.377 -10.278 1.00 71.21 C ATOM 196 O ARG A 11 -6.167 -13.463 -10.808 1.00 42.22 O ATOM 197 CB ARG A 11 -5.266 -12.153 -7.877 1.00 14.23 C ATOM 198 CG ARG A 11 -5.539 -13.518 -7.266 1.00 41.15 C ATOM 199 CD ARG A 11 -6.323 -13.401 -5.969 1.00 31.52 C ATOM 200 NE ARG A 11 -5.453 -13.138 -4.825 1.00 75.44 N ATOM 201 CZ ARG A 11 -5.879 -13.119 -3.567 1.00 53.13 C ATOM 202 NH1 ARG A 11 -7.156 -13.346 -3.293 1.00 33.54 N ATOM 203 NH2 ARG A 11 -5.027 -12.872 -2.581 1.00 20.02 N ATOM 0 H ARG A 11 -4.123 -10.245 -8.985 1.00 53.25 H new ATOM 0 HA ARG A 11 -4.100 -13.080 -9.425 1.00 64.23 H new ATOM 0 HB2 ARG A 11 -4.532 -11.630 -7.263 1.00 14.23 H new ATOM 0 HB3 ARG A 11 -6.182 -11.563 -7.851 1.00 14.23 H new ATOM 0 HG2 ARG A 11 -6.096 -14.130 -7.975 1.00 41.15 H new ATOM 0 HG3 ARG A 11 -4.595 -14.029 -7.077 1.00 41.15 H new ATOM 0 HD2 ARG A 11 -7.055 -12.599 -6.059 1.00 31.52 H new ATOM 0 HD3 ARG A 11 -6.879 -14.323 -5.797 1.00 31.52 H new ATOM 0 HE ARG A 11 -4.465 -12.959 -5.002 1.00 75.44 H new ATOM 0 HH11 ARG A 11 -7.814 -13.536 -4.049 1.00 33.54 H new ATOM 0 HH12 ARG A 11 -7.481 -13.331 -2.326 1.00 33.54 H new ATOM 0 HH21 ARG A 11 -4.044 -12.696 -2.788 1.00 20.02 H new ATOM 0 HH22 ARG A 11 -5.355 -12.858 -1.615 1.00 20.02 H new ATOM 217 N ARG A 12 -6.662 -11.290 -10.497 1.00 12.10 N ATOM 218 CA ARG A 12 -7.813 -11.311 -11.392 1.00 42.02 C ATOM 219 C ARG A 12 -7.555 -10.454 -12.628 1.00 75.34 C ATOM 220 O ARG A 12 -7.392 -10.974 -13.732 1.00 45.35 O ATOM 221 CB ARG A 12 -9.062 -10.812 -10.664 1.00 1.24 C ATOM 222 CG ARG A 12 -10.154 -11.862 -10.538 1.00 2.53 C ATOM 223 CD ARG A 12 -11.070 -11.574 -9.359 1.00 10.34 C ATOM 224 NE ARG A 12 -12.273 -12.401 -9.385 1.00 61.43 N ATOM 225 CZ ARG A 12 -13.373 -12.121 -8.696 1.00 74.11 C ATOM 226 NH1 ARG A 12 -13.423 -11.040 -7.931 1.00 3.52 N ATOM 227 NH2 ARG A 12 -14.428 -12.923 -8.772 1.00 63.12 N ATOM 0 H ARG A 12 -6.479 -10.383 -10.067 1.00 12.10 H new ATOM 0 HA ARG A 12 -7.975 -12.341 -11.711 1.00 42.02 H new ATOM 0 HB2 ARG A 12 -8.780 -10.472 -9.668 1.00 1.24 H new ATOM 0 HB3 ARG A 12 -9.461 -9.947 -11.195 1.00 1.24 H new ATOM 0 HG2 ARG A 12 -10.740 -11.891 -11.457 1.00 2.53 H new ATOM 0 HG3 ARG A 12 -9.702 -12.846 -10.417 1.00 2.53 H new ATOM 0 HD2 ARG A 12 -10.530 -11.750 -8.429 1.00 10.34 H new ATOM 0 HD3 ARG A 12 -11.353 -10.522 -9.369 1.00 10.34 H new ATOM 0 HE ARG A 12 -12.268 -13.240 -9.965 1.00 61.43 H new ATOM 0 HH11 ARG A 12 -12.615 -10.420 -7.870 1.00 3.52 H new ATOM 0 HH12 ARG A 12 -14.269 -10.828 -7.403 1.00 3.52 H new ATOM 0 HH21 ARG A 12 -14.394 -13.756 -9.360 1.00 63.12 H new ATOM 0 HH22 ARG A 12 -15.272 -12.707 -8.242 1.00 63.12 H new ATOM 241 N ARG A 13 -7.522 -9.140 -12.435 1.00 12.13 N ATOM 242 CA ARG A 13 -7.287 -8.211 -13.534 1.00 22.42 C ATOM 243 C ARG A 13 -5.793 -7.964 -13.726 1.00 74.23 C ATOM 244 O ARG A 13 -5.305 -6.855 -13.510 1.00 62.04 O ATOM 245 CB ARG A 13 -8.004 -6.886 -13.272 1.00 55.04 C ATOM 246 CG ARG A 13 -8.406 -6.150 -14.540 1.00 71.45 C ATOM 247 CD ARG A 13 -9.916 -6.008 -14.647 1.00 73.35 C ATOM 248 NE ARG A 13 -10.568 -7.285 -14.928 1.00 23.01 N ATOM 249 CZ ARG A 13 -10.498 -7.904 -16.101 1.00 44.33 C ATOM 250 NH1 ARG A 13 -9.808 -7.366 -17.098 1.00 11.11 N ATOM 251 NH2 ARG A 13 -11.118 -9.063 -16.279 1.00 64.24 N ATOM 0 H ARG A 13 -7.655 -8.694 -11.527 1.00 12.13 H new ATOM 0 HA ARG A 13 -7.685 -8.657 -14.446 1.00 22.42 H new ATOM 0 HB2 ARG A 13 -8.896 -7.077 -12.675 1.00 55.04 H new ATOM 0 HB3 ARG A 13 -7.355 -6.242 -12.679 1.00 55.04 H new ATOM 0 HG2 ARG A 13 -7.945 -5.162 -14.550 1.00 71.45 H new ATOM 0 HG3 ARG A 13 -8.028 -6.688 -15.409 1.00 71.45 H new ATOM 0 HD2 ARG A 13 -10.308 -5.598 -13.716 1.00 73.35 H new ATOM 0 HD3 ARG A 13 -10.158 -5.296 -15.436 1.00 73.35 H new ATOM 0 HE ARG A 13 -11.107 -7.725 -14.182 1.00 23.01 H new ATOM 0 HH11 ARG A 13 -9.330 -6.475 -16.965 1.00 11.11 H new ATOM 0 HH12 ARG A 13 -9.756 -7.843 -17.998 1.00 11.11 H new ATOM 0 HH21 ARG A 13 -11.649 -9.480 -15.515 1.00 64.24 H new ATOM 0 HH22 ARG A 13 -11.064 -9.537 -17.180 1.00 64.24 H new ATOM 265 N ASP A 14 -5.075 -9.005 -14.133 1.00 5.31 N ATOM 266 CA ASP A 14 -3.637 -8.901 -14.355 1.00 40.21 C ATOM 267 C ASP A 14 -3.340 -8.162 -15.656 1.00 72.25 C ATOM 268 O ASP A 14 -2.708 -8.708 -16.561 1.00 53.12 O ATOM 269 CB ASP A 14 -3.003 -10.292 -14.388 1.00 25.13 C ATOM 270 CG ASP A 14 -3.769 -11.257 -15.271 1.00 23.21 C ATOM 271 OD1 ASP A 14 -3.814 -12.460 -14.936 1.00 51.24 O ATOM 272 OD2 ASP A 14 -4.324 -10.810 -16.296 1.00 44.20 O ATOM 0 H ASP A 14 -5.465 -9.930 -14.316 1.00 5.31 H new ATOM 0 HA ASP A 14 -3.207 -8.334 -13.530 1.00 40.21 H new ATOM 0 HB2 ASP A 14 -1.977 -10.212 -14.747 1.00 25.13 H new ATOM 0 HB3 ASP A 14 -2.956 -10.691 -13.375 1.00 25.13 H new ATOM 277 N ARG A 15 -3.801 -6.919 -15.744 1.00 14.24 N ATOM 278 CA ARG A 15 -3.587 -6.106 -16.935 1.00 74.31 C ATOM 279 C ARG A 15 -2.110 -5.761 -17.099 1.00 53.43 C ATOM 280 O ARG A 15 -1.583 -5.754 -18.213 1.00 13.54 O ATOM 281 CB ARG A 15 -4.417 -4.823 -16.859 1.00 71.32 C ATOM 282 CG ARG A 15 -4.328 -3.966 -18.111 1.00 11.41 C ATOM 283 CD ARG A 15 -5.456 -2.948 -18.170 1.00 12.51 C ATOM 284 NE ARG A 15 -6.715 -3.549 -18.602 1.00 64.41 N ATOM 285 CZ ARG A 15 -7.014 -3.794 -19.873 1.00 21.20 C ATOM 286 NH1 ARG A 15 -6.150 -3.490 -20.831 1.00 64.44 N ATOM 287 NH2 ARG A 15 -8.180 -4.344 -20.187 1.00 62.42 N ATOM 0 H ARG A 15 -4.326 -6.452 -15.004 1.00 14.24 H new ATOM 0 HA ARG A 15 -3.905 -6.685 -17.802 1.00 74.31 H new ATOM 0 HB2 ARG A 15 -5.460 -5.085 -16.681 1.00 71.32 H new ATOM 0 HB3 ARG A 15 -4.086 -4.236 -16.003 1.00 71.32 H new ATOM 0 HG2 ARG A 15 -3.369 -3.449 -18.132 1.00 11.41 H new ATOM 0 HG3 ARG A 15 -4.366 -4.604 -18.994 1.00 11.41 H new ATOM 0 HD2 ARG A 15 -5.589 -2.497 -17.187 1.00 12.51 H new ATOM 0 HD3 ARG A 15 -5.184 -2.145 -18.855 1.00 12.51 H new ATOM 0 HE ARG A 15 -7.402 -3.794 -17.889 1.00 64.41 H new ATOM 0 HH11 ARG A 15 -5.253 -3.067 -20.593 1.00 64.44 H new ATOM 0 HH12 ARG A 15 -6.382 -3.679 -21.806 1.00 64.44 H new ATOM 0 HH21 ARG A 15 -8.847 -4.579 -19.452 1.00 62.42 H new ATOM 0 HH22 ARG A 15 -8.409 -4.532 -21.163 1.00 62.42 H new ATOM 301 N LEU A 16 -1.448 -5.474 -15.984 1.00 43.02 N ATOM 302 CA LEU A 16 -0.031 -5.127 -16.004 1.00 0.32 C ATOM 303 C LEU A 16 0.775 -6.171 -16.769 1.00 22.31 C ATOM 304 O LEU A 16 1.485 -5.846 -17.720 1.00 5.13 O ATOM 305 CB LEU A 16 0.503 -4.999 -14.576 1.00 31.20 C ATOM 306 CG LEU A 16 -0.276 -4.065 -13.649 1.00 31.40 C ATOM 307 CD1 LEU A 16 0.456 -3.893 -12.327 1.00 35.41 C ATOM 308 CD2 LEU A 16 -0.500 -2.716 -14.316 1.00 62.24 C ATOM 0 H LEU A 16 -1.869 -5.475 -15.055 1.00 43.02 H new ATOM 0 HA LEU A 16 0.076 -4.169 -16.513 1.00 0.32 H new ATOM 0 HB2 LEU A 16 0.522 -5.992 -14.126 1.00 31.20 H new ATOM 0 HB3 LEU A 16 1.535 -4.652 -14.625 1.00 31.20 H new ATOM 0 HG LEU A 16 -1.249 -4.514 -13.447 1.00 31.40 H new ATOM 0 HD11 LEU A 16 -0.113 -3.225 -11.680 1.00 35.41 H new ATOM 0 HD12 LEU A 16 0.564 -4.863 -11.842 1.00 35.41 H new ATOM 0 HD13 LEU A 16 1.443 -3.467 -12.510 1.00 35.41 H new ATOM 0 HD21 LEU A 16 -1.056 -2.065 -13.642 1.00 62.24 H new ATOM 0 HD22 LEU A 16 0.463 -2.261 -14.549 1.00 62.24 H new ATOM 0 HD23 LEU A 16 -1.068 -2.855 -15.236 1.00 62.24 H new ATOM 320 N GLN A 17 0.658 -7.427 -16.348 1.00 52.42 N ATOM 321 CA GLN A 17 1.375 -8.519 -16.995 1.00 51.25 C ATOM 322 C GLN A 17 1.115 -8.526 -18.498 1.00 51.22 C ATOM 323 O GLN A 17 1.962 -8.954 -19.283 1.00 13.05 O ATOM 324 CB GLN A 17 0.960 -9.860 -16.388 1.00 22.01 C ATOM 325 CG GLN A 17 1.872 -10.327 -15.265 1.00 64.32 C ATOM 326 CD GLN A 17 1.192 -10.300 -13.911 1.00 32.42 C ATOM 327 OE1 GLN A 17 0.781 -9.244 -13.431 1.00 14.33 O ATOM 328 NE2 GLN A 17 1.069 -11.466 -13.286 1.00 51.15 N ATOM 0 H GLN A 17 0.074 -7.713 -15.562 1.00 52.42 H new ATOM 0 HA GLN A 17 2.442 -8.368 -16.830 1.00 51.25 H new ATOM 0 HB2 GLN A 17 -0.058 -9.778 -16.008 1.00 22.01 H new ATOM 0 HB3 GLN A 17 0.947 -10.616 -17.173 1.00 22.01 H new ATOM 0 HG2 GLN A 17 2.212 -11.341 -15.476 1.00 64.32 H new ATOM 0 HG3 GLN A 17 2.758 -9.693 -15.235 1.00 64.32 H new ATOM 0 HE21 GLN A 17 1.424 -12.318 -13.721 1.00 51.15 H new ATOM 0 HE22 GLN A 17 0.619 -11.510 -12.372 1.00 51.15 H new ATOM 337 N ARG A 18 -0.062 -8.049 -18.892 1.00 65.34 N ATOM 338 CA ARG A 18 -0.434 -8.002 -20.301 1.00 65.33 C ATOM 339 C ARG A 18 0.166 -6.775 -20.981 1.00 40.12 C ATOM 340 O ARG A 18 0.503 -6.812 -22.164 1.00 62.32 O ATOM 341 CB ARG A 18 -1.956 -7.987 -20.448 1.00 71.34 C ATOM 342 CG ARG A 18 -2.428 -7.884 -21.890 1.00 2.24 C ATOM 343 CD ARG A 18 -3.944 -7.954 -21.986 1.00 63.21 C ATOM 344 NE ARG A 18 -4.425 -9.332 -22.041 1.00 13.22 N ATOM 345 CZ ARG A 18 -5.646 -9.668 -22.442 1.00 33.14 C ATOM 346 NH1 ARG A 18 -6.505 -8.731 -22.821 1.00 65.52 N ATOM 347 NH2 ARG A 18 -6.011 -10.944 -22.464 1.00 2.22 N ATOM 0 H ARG A 18 -0.774 -7.690 -18.255 1.00 65.34 H new ATOM 0 HA ARG A 18 -0.038 -8.894 -20.786 1.00 65.33 H new ATOM 0 HB2 ARG A 18 -2.364 -8.895 -20.005 1.00 71.34 H new ATOM 0 HB3 ARG A 18 -2.359 -7.147 -19.882 1.00 71.34 H new ATOM 0 HG2 ARG A 18 -2.078 -6.947 -22.323 1.00 2.24 H new ATOM 0 HG3 ARG A 18 -1.988 -8.690 -22.477 1.00 2.24 H new ATOM 0 HD2 ARG A 18 -4.385 -7.450 -21.126 1.00 63.21 H new ATOM 0 HD3 ARG A 18 -4.276 -7.418 -22.875 1.00 63.21 H new ATOM 0 HE ARG A 18 -3.789 -10.077 -21.756 1.00 13.22 H new ATOM 0 HH11 ARG A 18 -6.229 -7.749 -22.805 1.00 65.52 H new ATOM 0 HH12 ARG A 18 -7.442 -8.992 -23.128 1.00 65.52 H new ATOM 0 HH21 ARG A 18 -5.354 -11.668 -22.173 1.00 2.22 H new ATOM 0 HH22 ARG A 18 -6.949 -11.201 -22.772 1.00 2.22 H new ATOM 361 N GLN A 19 0.295 -5.690 -20.225 1.00 12.51 N ATOM 362 CA GLN A 19 0.852 -4.451 -20.756 1.00 23.15 C ATOM 363 C GLN A 19 2.374 -4.528 -20.833 1.00 75.32 C ATOM 364 O GLN A 19 2.953 -4.472 -21.917 1.00 71.45 O ATOM 365 CB GLN A 19 0.434 -3.265 -19.885 1.00 52.34 C ATOM 366 CG GLN A 19 0.053 -2.029 -20.684 1.00 45.43 C ATOM 367 CD GLN A 19 -0.854 -1.091 -19.912 1.00 74.45 C ATOM 368 OE1 GLN A 19 -1.961 -0.778 -20.353 1.00 3.41 O ATOM 369 NE2 GLN A 19 -0.391 -0.639 -18.753 1.00 42.24 N ATOM 0 H GLN A 19 0.022 -5.643 -19.243 1.00 12.51 H new ATOM 0 HA GLN A 19 0.461 -4.309 -21.764 1.00 23.15 H new ATOM 0 HB2 GLN A 19 -0.411 -3.561 -19.264 1.00 52.34 H new ATOM 0 HB3 GLN A 19 1.253 -3.014 -19.211 1.00 52.34 H new ATOM 0 HG2 GLN A 19 0.958 -1.496 -20.974 1.00 45.43 H new ATOM 0 HG3 GLN A 19 -0.446 -2.335 -21.604 1.00 45.43 H new ATOM 0 HE21 GLN A 19 0.532 -0.925 -18.426 1.00 42.24 H new ATOM 0 HE22 GLN A 19 -0.958 -0.006 -18.189 1.00 42.24 H new ATOM 378 N ALA A 20 3.014 -4.657 -19.676 1.00 44.31 N ATOM 379 CA ALA A 20 4.468 -4.743 -19.614 1.00 21.25 C ATOM 380 C ALA A 20 4.924 -5.378 -18.304 1.00 64.44 C ATOM 381 O ALA A 20 5.251 -4.679 -17.345 1.00 13.14 O ATOM 382 CB ALA A 20 5.086 -3.363 -19.776 1.00 45.42 C ATOM 0 H ALA A 20 2.549 -4.704 -18.769 1.00 44.31 H new ATOM 0 HA ALA A 20 4.805 -5.378 -20.433 1.00 21.25 H new ATOM 0 HB1 ALA A 20 6.172 -3.443 -19.728 1.00 45.42 H new ATOM 0 HB2 ALA A 20 4.795 -2.945 -20.740 1.00 45.42 H new ATOM 0 HB3 ALA A 20 4.734 -2.711 -18.977 1.00 45.42 H new TER 388 ALA A 20