USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 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+ -126:sc= -0.479 (180deg=-2.68!) USER MOD Single : A 3 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00693) USER MOD Single : A 5 HIS : no HE2:sc= -0.156 X(o=-0.16,f=-0.33) USER MOD Single : A 7 SER OG : rot 79:sc= 1.17 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.452 -2.408 -1.417 1.00 71.43 N ATOM 2 CA ARG A 1 3.126 -1.806 -1.343 1.00 43.12 C ATOM 3 C ARG A 1 2.280 -2.204 -2.549 1.00 20.12 C ATOM 4 O ARG A 1 1.081 -2.453 -2.423 1.00 0.22 O ATOM 5 CB ARG A 1 3.239 -0.282 -1.267 1.00 31.24 C ATOM 6 CG ARG A 1 1.979 0.397 -0.755 1.00 71.32 C ATOM 7 CD ARG A 1 2.166 1.901 -0.635 1.00 41.02 C ATOM 8 NE ARG A 1 1.960 2.582 -1.911 1.00 22.32 N ATOM 9 CZ ARG A 1 2.363 3.824 -2.154 1.00 54.02 C ATOM 10 NH1 ARG A 1 2.989 4.518 -1.214 1.00 65.41 N ATOM 11 NH2 ARG A 1 2.139 4.375 -3.340 1.00 74.25 N ATOM 0 H1 ARG A 1 4.644 -2.934 -0.540 1.00 71.43 H new ATOM 0 H2 ARG A 1 4.493 -3.059 -2.227 1.00 71.43 H new ATOM 0 H3 ARG A 1 5.166 -1.661 -1.536 1.00 71.43 H new ATOM 0 HA ARG A 1 2.637 -2.174 -0.441 1.00 43.12 H new ATOM 0 HB2 ARG A 1 4.073 -0.020 -0.616 1.00 31.24 H new ATOM 0 HB3 ARG A 1 3.474 0.106 -2.258 1.00 31.24 H new ATOM 0 HG2 ARG A 1 1.150 0.185 -1.430 1.00 71.32 H new ATOM 0 HG3 ARG A 1 1.711 -0.016 0.217 1.00 71.32 H new ATOM 0 HD2 ARG A 1 1.468 2.295 0.103 1.00 41.02 H new ATOM 0 HD3 ARG A 1 3.170 2.113 -0.269 1.00 41.02 H new ATOM 0 HE ARG A 1 1.481 2.076 -2.656 1.00 22.32 H new ATOM 0 HH11 ARG A 1 3.163 4.098 -0.301 1.00 65.41 H new ATOM 0 HH12 ARG A 1 3.297 5.472 -1.404 1.00 65.41 H new ATOM 0 HH21 ARG A 1 1.657 3.845 -4.066 1.00 74.25 H new ATOM 0 HH22 ARG A 1 2.449 5.329 -3.526 1.00 74.25 H new ATOM 25 N TRP A 2 2.912 -2.262 -3.715 1.00 40.44 N ATOM 26 CA TRP A 2 2.217 -2.629 -4.944 1.00 12.02 C ATOM 27 C TRP A 2 1.670 -4.049 -4.856 1.00 34.33 C ATOM 28 O TRP A 2 0.776 -4.429 -5.612 1.00 72.44 O ATOM 29 CB TRP A 2 3.158 -2.505 -6.143 1.00 72.32 C ATOM 30 CG TRP A 2 2.512 -2.872 -7.445 1.00 41.12 C ATOM 31 CD1 TRP A 2 2.577 -4.079 -8.081 1.00 42.21 C ATOM 32 CD2 TRP A 2 1.706 -2.024 -8.270 1.00 75.43 C ATOM 33 NE1 TRP A 2 1.860 -4.033 -9.252 1.00 14.50 N ATOM 34 CE2 TRP A 2 1.314 -2.784 -9.391 1.00 5.44 C ATOM 35 CE3 TRP A 2 1.274 -0.699 -8.171 1.00 72.10 C ATOM 36 CZ2 TRP A 2 0.514 -2.259 -10.402 1.00 64.23 C ATOM 37 CZ3 TRP A 2 0.480 -0.180 -9.176 1.00 61.01 C ATOM 38 CH2 TRP A 2 0.106 -0.959 -10.279 1.00 43.23 C ATOM 0 H TRP A 2 3.904 -2.060 -3.836 1.00 40.44 H new ATOM 0 HA TRP A 2 1.379 -1.944 -5.077 1.00 12.02 H new ATOM 0 HB2 TRP A 2 3.525 -1.480 -6.204 1.00 72.32 H new ATOM 0 HB3 TRP A 2 4.026 -3.145 -5.983 1.00 72.32 H new ATOM 0 HD1 TRP A 2 3.113 -4.943 -7.717 1.00 42.21 H new ATOM 0 HE1 TRP A 2 1.752 -4.804 -9.911 1.00 14.50 H new ATOM 0 HE3 TRP A 2 1.556 -0.091 -7.324 1.00 72.10 H new ATOM 0 HZ2 TRP A 2 0.225 -2.857 -11.254 1.00 64.23 H new ATOM 0 HZ3 TRP A 2 0.142 0.844 -9.110 1.00 61.01 H new ATOM 0 HH2 TRP A 2 -0.517 -0.525 -11.047 1.00 43.23 H new ATOM 49 N LYS A 3 2.211 -4.831 -3.927 1.00 51.23 N ATOM 50 CA LYS A 3 1.776 -6.210 -3.739 1.00 0.43 C ATOM 51 C LYS A 3 0.293 -6.269 -3.386 1.00 61.14 C ATOM 52 O LYS A 3 -0.404 -7.215 -3.754 1.00 54.42 O ATOM 53 CB LYS A 3 2.600 -6.880 -2.637 1.00 1.20 C ATOM 54 CG LYS A 3 2.200 -6.455 -1.235 1.00 30.34 C ATOM 55 CD LYS A 3 2.664 -5.042 -0.926 1.00 52.42 C ATOM 56 CE LYS A 3 3.055 -4.890 0.536 1.00 52.32 C ATOM 57 NZ LYS A 3 4.382 -5.502 0.822 1.00 52.05 N ATOM 0 H LYS A 3 2.952 -4.533 -3.292 1.00 51.23 H new ATOM 0 HA LYS A 3 1.930 -6.745 -4.676 1.00 0.43 H new ATOM 0 HB2 LYS A 3 2.496 -7.962 -2.723 1.00 1.20 H new ATOM 0 HB3 LYS A 3 3.654 -6.648 -2.791 1.00 1.20 H new ATOM 0 HG2 LYS A 3 1.117 -6.514 -1.131 1.00 30.34 H new ATOM 0 HG3 LYS A 3 2.628 -7.146 -0.509 1.00 30.34 H new ATOM 0 HD2 LYS A 3 3.515 -4.791 -1.559 1.00 52.42 H new ATOM 0 HD3 LYS A 3 1.869 -4.336 -1.166 1.00 52.42 H new ATOM 0 HE2 LYS A 3 3.079 -3.832 0.797 1.00 52.32 H new ATOM 0 HE3 LYS A 3 2.297 -5.356 1.165 1.00 52.32 H new ATOM 0 HZ1 LYS A 3 4.467 -5.685 1.842 1.00 52.05 H new ATOM 0 HZ2 LYS A 3 4.471 -6.398 0.301 1.00 52.05 H new ATOM 0 HZ3 LYS A 3 5.136 -4.851 0.523 1.00 52.05 H new ATOM 71 N ARG A 4 -0.182 -5.253 -2.673 1.00 72.33 N ATOM 72 CA ARG A 4 -1.582 -5.191 -2.272 1.00 55.41 C ATOM 73 C ARG A 4 -2.459 -4.724 -3.430 1.00 55.32 C ATOM 74 O ARG A 4 -3.631 -5.093 -3.524 1.00 3.52 O ATOM 75 CB ARG A 4 -1.751 -4.249 -1.078 1.00 54.15 C ATOM 76 CG ARG A 4 -3.202 -3.933 -0.753 1.00 1.43 C ATOM 77 CD ARG A 4 -3.461 -3.984 0.745 1.00 65.01 C ATOM 78 NE ARG A 4 -2.889 -2.833 1.439 1.00 53.12 N ATOM 79 CZ ARG A 4 -3.187 -2.508 2.692 1.00 30.31 C ATOM 80 NH1 ARG A 4 -4.045 -3.244 3.385 1.00 22.32 N ATOM 81 NH2 ARG A 4 -2.626 -1.446 3.255 1.00 42.44 N ATOM 0 H ARG A 4 0.382 -4.462 -2.361 1.00 72.33 H new ATOM 0 HA ARG A 4 -1.896 -6.194 -1.983 1.00 55.41 H new ATOM 0 HB2 ARG A 4 -1.281 -4.697 -0.203 1.00 54.15 H new ATOM 0 HB3 ARG A 4 -1.222 -3.318 -1.283 1.00 54.15 H new ATOM 0 HG2 ARG A 4 -3.454 -2.943 -1.133 1.00 1.43 H new ATOM 0 HG3 ARG A 4 -3.853 -4.645 -1.260 1.00 1.43 H new ATOM 0 HD2 ARG A 4 -4.535 -4.019 0.926 1.00 65.01 H new ATOM 0 HD3 ARG A 4 -3.038 -4.901 1.155 1.00 65.01 H new ATOM 0 HE ARG A 4 -2.224 -2.247 0.934 1.00 53.12 H new ATOM 0 HH11 ARG A 4 -4.478 -4.062 2.956 1.00 22.32 H new ATOM 0 HH12 ARG A 4 -4.272 -2.992 4.347 1.00 22.32 H new ATOM 0 HH21 ARG A 4 -1.965 -0.878 2.726 1.00 42.44 H new ATOM 0 HH22 ARG A 4 -2.856 -1.198 4.217 1.00 42.44 H new ATOM 95 N HIS A 5 -1.885 -3.910 -4.310 1.00 41.31 N ATOM 96 CA HIS A 5 -2.614 -3.392 -5.462 1.00 72.14 C ATOM 97 C HIS A 5 -2.564 -4.379 -6.625 1.00 42.42 C ATOM 98 O HIS A 5 -3.364 -4.295 -7.558 1.00 3.14 O ATOM 99 CB HIS A 5 -2.035 -2.045 -5.896 1.00 14.12 C ATOM 100 CG HIS A 5 -2.678 -0.872 -5.222 1.00 20.14 C ATOM 101 ND1 HIS A 5 -4.042 -0.754 -5.056 1.00 3.43 N ATOM 102 CD2 HIS A 5 -2.135 0.238 -4.668 1.00 73.42 C ATOM 103 CE1 HIS A 5 -4.310 0.379 -4.431 1.00 53.11 C ATOM 104 NE2 HIS A 5 -3.170 0.999 -4.184 1.00 55.12 N ATOM 0 H HIS A 5 -0.917 -3.595 -4.247 1.00 41.31 H new ATOM 0 HA HIS A 5 -3.655 -3.254 -5.170 1.00 72.14 H new ATOM 0 HB2 HIS A 5 -0.966 -2.034 -5.685 1.00 14.12 H new ATOM 0 HB3 HIS A 5 -2.148 -1.941 -6.975 1.00 14.12 H new ATOM 0 HD1 HIS A 5 -4.735 -1.435 -5.367 1.00 3.43 H new ATOM 0 HD2 HIS A 5 -1.084 0.480 -4.617 1.00 73.42 H new ATOM 0 HE1 HIS A 5 -5.294 0.737 -4.167 1.00 53.11 H new ATOM 112 N ILE A 6 -1.619 -5.311 -6.563 1.00 50.12 N ATOM 113 CA ILE A 6 -1.465 -6.313 -7.611 1.00 12.34 C ATOM 114 C ILE A 6 -2.053 -7.652 -7.180 1.00 61.55 C ATOM 115 O ILE A 6 -2.633 -8.376 -7.990 1.00 24.30 O ATOM 116 CB ILE A 6 0.015 -6.511 -7.987 1.00 30.32 C ATOM 117 CG1 ILE A 6 0.134 -7.408 -9.221 1.00 3.02 C ATOM 118 CG2 ILE A 6 0.784 -7.106 -6.817 1.00 33.35 C ATOM 119 CD1 ILE A 6 1.422 -8.200 -9.270 1.00 44.52 C ATOM 0 H ILE A 6 -0.949 -5.393 -5.799 1.00 50.12 H new ATOM 0 HA ILE A 6 -2.006 -5.945 -8.483 1.00 12.34 H new ATOM 0 HB ILE A 6 0.448 -5.539 -8.224 1.00 30.32 H new ATOM 0 HG12 ILE A 6 -0.709 -8.099 -9.241 1.00 3.02 H new ATOM 0 HG13 ILE A 6 0.062 -6.791 -10.117 1.00 3.02 H new ATOM 0 HG21 ILE A 6 1.828 -7.240 -7.099 1.00 33.35 H new ATOM 0 HG22 ILE A 6 0.722 -6.434 -5.961 1.00 33.35 H new ATOM 0 HG23 ILE A 6 0.353 -8.071 -6.552 1.00 33.35 H new ATOM 0 HD11 ILE A 6 1.438 -8.813 -10.171 1.00 44.52 H new ATOM 0 HD12 ILE A 6 2.270 -7.515 -9.282 1.00 44.52 H new ATOM 0 HD13 ILE A 6 1.487 -8.843 -8.392 1.00 44.52 H new ATOM 131 N SER A 7 -1.901 -7.976 -5.900 1.00 44.42 N ATOM 132 CA SER A 7 -2.415 -9.230 -5.362 1.00 5.41 C ATOM 133 C SER A 7 -3.882 -9.419 -5.733 1.00 71.33 C ATOM 134 O SER A 7 -4.314 -10.526 -6.054 1.00 24.14 O ATOM 135 CB SER A 7 -2.254 -9.260 -3.841 1.00 24.12 C ATOM 136 OG SER A 7 -0.963 -9.717 -3.474 1.00 35.15 O ATOM 0 H SER A 7 -1.426 -7.387 -5.216 1.00 44.42 H new ATOM 0 HA SER A 7 -1.840 -10.047 -5.798 1.00 5.41 H new ATOM 0 HB2 SER A 7 -2.419 -8.262 -3.435 1.00 24.12 H new ATOM 0 HB3 SER A 7 -3.011 -9.911 -3.405 1.00 24.12 H new ATOM 0 HG SER A 7 -0.316 -8.989 -3.581 1.00 35.15 H new ATOM 142 N GLU A 8 -4.643 -8.330 -5.687 1.00 72.34 N ATOM 143 CA GLU A 8 -6.063 -8.377 -6.018 1.00 44.31 C ATOM 144 C GLU A 8 -6.269 -8.371 -7.530 1.00 55.50 C ATOM 145 O GLU A 8 -7.222 -8.961 -8.038 1.00 60.22 O ATOM 146 CB GLU A 8 -6.795 -7.191 -5.387 1.00 51.43 C ATOM 147 CG GLU A 8 -8.202 -6.988 -5.925 1.00 44.12 C ATOM 148 CD GLU A 8 -9.220 -6.760 -4.825 1.00 21.31 C ATOM 149 OE1 GLU A 8 -10.340 -7.303 -4.932 1.00 64.13 O ATOM 150 OE2 GLU A 8 -8.898 -6.040 -3.857 1.00 43.13 O ATOM 0 H GLU A 8 -4.301 -7.406 -5.424 1.00 72.34 H new ATOM 0 HA GLU A 8 -6.474 -9.303 -5.617 1.00 44.31 H new ATOM 0 HB2 GLU A 8 -6.845 -7.338 -4.308 1.00 51.43 H new ATOM 0 HB3 GLU A 8 -6.215 -6.284 -5.558 1.00 51.43 H new ATOM 0 HG2 GLU A 8 -8.208 -6.135 -6.603 1.00 44.12 H new ATOM 0 HG3 GLU A 8 -8.493 -7.861 -6.509 1.00 44.12 H new ATOM 157 N GLN A 9 -5.371 -7.698 -8.242 1.00 24.04 N ATOM 158 CA GLN A 9 -5.455 -7.614 -9.695 1.00 13.32 C ATOM 159 C GLN A 9 -5.001 -8.917 -10.343 1.00 70.31 C ATOM 160 O GLN A 9 -5.766 -9.567 -11.057 1.00 62.41 O ATOM 161 CB GLN A 9 -4.605 -6.451 -10.210 1.00 11.13 C ATOM 162 CG GLN A 9 -5.277 -5.095 -10.064 1.00 23.01 C ATOM 163 CD GLN A 9 -4.871 -4.122 -11.154 1.00 24.44 C ATOM 164 OE1 GLN A 9 -5.385 -4.174 -12.271 1.00 62.42 O ATOM 165 NE2 GLN A 9 -3.943 -3.228 -10.833 1.00 52.43 N ATOM 0 H GLN A 9 -4.577 -7.203 -7.836 1.00 24.04 H new ATOM 0 HA GLN A 9 -6.497 -7.440 -9.964 1.00 13.32 H new ATOM 0 HB2 GLN A 9 -3.658 -6.438 -9.671 1.00 11.13 H new ATOM 0 HB3 GLN A 9 -4.371 -6.620 -11.261 1.00 11.13 H new ATOM 0 HG2 GLN A 9 -6.359 -5.226 -10.084 1.00 23.01 H new ATOM 0 HG3 GLN A 9 -5.025 -4.672 -9.092 1.00 23.01 H new ATOM 0 HE21 GLN A 9 -3.544 -3.222 -9.894 1.00 52.43 H new ATOM 0 HE22 GLN A 9 -3.629 -2.548 -11.525 1.00 52.43 H new ATOM 174 N LEU A 10 -3.752 -9.294 -10.091 1.00 35.15 N ATOM 175 CA LEU A 10 -3.195 -10.521 -10.650 1.00 15.20 C ATOM 176 C LEU A 10 -4.122 -11.705 -10.396 1.00 33.25 C ATOM 177 O LEU A 10 -4.082 -12.703 -11.115 1.00 74.14 O ATOM 178 CB LEU A 10 -1.817 -10.799 -10.048 1.00 62.04 C ATOM 179 CG LEU A 10 -1.791 -11.133 -8.556 1.00 64.35 C ATOM 180 CD1 LEU A 10 -1.923 -12.633 -8.343 1.00 73.21 C ATOM 181 CD2 LEU A 10 -0.512 -10.613 -7.916 1.00 13.33 C ATOM 0 H LEU A 10 -3.106 -8.767 -9.503 1.00 35.15 H new ATOM 0 HA LEU A 10 -3.094 -10.387 -11.727 1.00 15.20 H new ATOM 0 HB2 LEU A 10 -1.365 -11.628 -10.593 1.00 62.04 H new ATOM 0 HB3 LEU A 10 -1.187 -9.926 -10.215 1.00 62.04 H new ATOM 0 HG LEU A 10 -2.639 -10.642 -8.078 1.00 64.35 H new ATOM 0 HD11 LEU A 10 -1.903 -12.852 -7.275 1.00 73.21 H new ATOM 0 HD12 LEU A 10 -2.866 -12.979 -8.766 1.00 73.21 H new ATOM 0 HD13 LEU A 10 -1.095 -13.144 -8.834 1.00 73.21 H new ATOM 0 HD21 LEU A 10 -0.510 -10.859 -6.854 1.00 13.33 H new ATOM 0 HD22 LEU A 10 0.350 -11.075 -8.397 1.00 13.33 H new ATOM 0 HD23 LEU A 10 -0.458 -9.531 -8.037 1.00 13.33 H new ATOM 193 N ARG A 11 -4.957 -11.587 -9.368 1.00 53.44 N ATOM 194 CA ARG A 11 -5.895 -12.647 -9.020 1.00 12.02 C ATOM 195 C ARG A 11 -7.191 -12.509 -9.813 1.00 72.12 C ATOM 196 O ARG A 11 -7.817 -13.505 -10.176 1.00 54.02 O ATOM 197 CB ARG A 11 -6.197 -12.617 -7.520 1.00 60.44 C ATOM 198 CG ARG A 11 -7.345 -13.526 -7.112 1.00 53.22 C ATOM 199 CD ARG A 11 -6.964 -14.412 -5.937 1.00 63.20 C ATOM 200 NE ARG A 11 -7.297 -13.796 -4.656 1.00 4.33 N ATOM 201 CZ ARG A 11 -7.384 -14.472 -3.515 1.00 41.45 C ATOM 202 NH1 ARG A 11 -7.164 -15.779 -3.497 1.00 43.05 N ATOM 203 NH2 ARG A 11 -7.692 -13.840 -2.390 1.00 44.30 N ATOM 0 H ARG A 11 -5.003 -10.768 -8.762 1.00 53.44 H new ATOM 0 HA ARG A 11 -5.435 -13.602 -9.273 1.00 12.02 H new ATOM 0 HB2 ARG A 11 -5.301 -12.909 -6.972 1.00 60.44 H new ATOM 0 HB3 ARG A 11 -6.432 -11.594 -7.226 1.00 60.44 H new ATOM 0 HG2 ARG A 11 -8.212 -12.922 -6.847 1.00 53.22 H new ATOM 0 HG3 ARG A 11 -7.636 -14.148 -7.958 1.00 53.22 H new ATOM 0 HD2 ARG A 11 -7.478 -15.369 -6.023 1.00 63.20 H new ATOM 0 HD3 ARG A 11 -5.895 -14.620 -5.972 1.00 63.20 H new ATOM 0 HE ARG A 11 -7.473 -12.791 -4.636 1.00 4.33 H new ATOM 0 HH11 ARG A 11 -6.927 -16.268 -4.360 1.00 43.05 H new ATOM 0 HH12 ARG A 11 -7.231 -16.295 -2.620 1.00 43.05 H new ATOM 0 HH21 ARG A 11 -7.862 -12.834 -2.400 1.00 44.30 H new ATOM 0 HH22 ARG A 11 -7.759 -14.360 -1.515 1.00 44.30 H new ATOM 217 N ARG A 12 -7.588 -11.269 -10.078 1.00 44.52 N ATOM 218 CA ARG A 12 -8.810 -11.000 -10.827 1.00 24.42 C ATOM 219 C ARG A 12 -8.498 -10.721 -12.294 1.00 70.02 C ATOM 220 O ARG A 12 -8.772 -11.547 -13.165 1.00 43.12 O ATOM 221 CB ARG A 12 -9.556 -9.812 -10.218 1.00 3.14 C ATOM 222 CG ARG A 12 -10.142 -10.100 -8.845 1.00 3.51 C ATOM 223 CD ARG A 12 -11.535 -9.509 -8.699 1.00 54.23 C ATOM 224 NE ARG A 12 -11.513 -8.049 -8.695 1.00 12.45 N ATOM 225 CZ ARG A 12 -12.584 -7.297 -8.926 1.00 5.52 C ATOM 226 NH1 ARG A 12 -13.755 -7.864 -9.178 1.00 63.34 N ATOM 227 NH2 ARG A 12 -12.484 -5.974 -8.904 1.00 44.41 N ATOM 0 H ARG A 12 -7.081 -10.434 -9.785 1.00 44.52 H new ATOM 0 HA ARG A 12 -9.443 -11.885 -10.770 1.00 24.42 H new ATOM 0 HB2 ARG A 12 -8.874 -8.965 -10.142 1.00 3.14 H new ATOM 0 HB3 ARG A 12 -10.360 -9.514 -10.892 1.00 3.14 H new ATOM 0 HG2 ARG A 12 -10.184 -11.177 -8.685 1.00 3.51 H new ATOM 0 HG3 ARG A 12 -9.489 -9.689 -8.076 1.00 3.51 H new ATOM 0 HD2 ARG A 12 -12.165 -9.860 -9.517 1.00 54.23 H new ATOM 0 HD3 ARG A 12 -11.985 -9.867 -7.773 1.00 54.23 H new ATOM 0 HE ARG A 12 -10.627 -7.581 -8.504 1.00 12.45 H new ATOM 0 HH11 ARG A 12 -13.836 -8.881 -9.195 1.00 63.34 H new ATOM 0 HH12 ARG A 12 -14.575 -7.284 -9.355 1.00 63.34 H new ATOM 0 HH21 ARG A 12 -11.585 -5.534 -8.710 1.00 44.41 H new ATOM 0 HH22 ARG A 12 -13.306 -5.397 -9.081 1.00 44.41 H new ATOM 241 N ARG A 13 -7.925 -9.552 -12.560 1.00 1.32 N ATOM 242 CA ARG A 13 -7.578 -9.163 -13.921 1.00 41.24 C ATOM 243 C ARG A 13 -6.080 -8.900 -14.047 1.00 11.43 C ATOM 244 O ARG A 13 -5.632 -7.756 -13.964 1.00 64.03 O ATOM 245 CB ARG A 13 -8.362 -7.916 -14.334 1.00 1.42 C ATOM 246 CG ARG A 13 -9.442 -8.189 -15.367 1.00 74.51 C ATOM 247 CD ARG A 13 -10.834 -8.051 -14.769 1.00 25.24 C ATOM 248 NE ARG A 13 -11.870 -8.538 -15.675 1.00 31.12 N ATOM 249 CZ ARG A 13 -13.170 -8.349 -15.474 1.00 44.24 C ATOM 250 NH1 ARG A 13 -13.589 -7.686 -14.405 1.00 73.24 N ATOM 251 NH2 ARG A 13 -14.052 -8.822 -16.345 1.00 32.33 N ATOM 0 H ARG A 13 -7.691 -8.858 -11.850 1.00 1.32 H new ATOM 0 HA ARG A 13 -7.842 -9.986 -14.585 1.00 41.24 H new ATOM 0 HB2 ARG A 13 -8.821 -7.476 -13.449 1.00 1.42 H new ATOM 0 HB3 ARG A 13 -7.668 -7.177 -14.734 1.00 1.42 H new ATOM 0 HG2 ARG A 13 -9.333 -7.496 -16.201 1.00 74.51 H new ATOM 0 HG3 ARG A 13 -9.316 -9.194 -15.770 1.00 74.51 H new ATOM 0 HD2 ARG A 13 -10.882 -8.605 -13.832 1.00 25.24 H new ATOM 0 HD3 ARG A 13 -11.024 -7.004 -14.530 1.00 25.24 H new ATOM 0 HE ARG A 13 -11.580 -9.051 -16.508 1.00 31.12 H new ATOM 0 HH11 ARG A 13 -12.913 -7.320 -13.735 1.00 73.24 H new ATOM 0 HH12 ARG A 13 -14.587 -7.542 -14.253 1.00 73.24 H new ATOM 0 HH21 ARG A 13 -13.732 -9.331 -17.169 1.00 32.33 H new ATOM 0 HH22 ARG A 13 -15.050 -8.677 -16.190 1.00 32.33 H new ATOM 265 N ASP A 14 -5.312 -9.965 -14.245 1.00 72.24 N ATOM 266 CA ASP A 14 -3.865 -9.850 -14.383 1.00 1.24 C ATOM 267 C ASP A 14 -3.491 -9.309 -15.759 1.00 1.30 C ATOM 268 O ASP A 14 -2.745 -9.944 -16.505 1.00 14.21 O ATOM 269 CB ASP A 14 -3.200 -11.209 -14.157 1.00 41.41 C ATOM 270 CG ASP A 14 -1.761 -11.080 -13.698 1.00 42.22 C ATOM 271 OD1 ASP A 14 -1.156 -10.012 -13.933 1.00 30.41 O ATOM 272 OD2 ASP A 14 -1.239 -12.046 -13.103 1.00 54.14 O ATOM 0 H ASP A 14 -5.667 -10.919 -14.314 1.00 72.24 H new ATOM 0 HA ASP A 14 -3.508 -9.149 -13.628 1.00 1.24 H new ATOM 0 HB2 ASP A 14 -3.767 -11.768 -13.413 1.00 41.41 H new ATOM 0 HB3 ASP A 14 -3.233 -11.785 -15.082 1.00 41.41 H new ATOM 277 N ARG A 15 -4.014 -8.133 -16.089 1.00 55.40 N ATOM 278 CA ARG A 15 -3.737 -7.507 -17.377 1.00 34.34 C ATOM 279 C ARG A 15 -2.470 -6.661 -17.308 1.00 65.04 C ATOM 280 O ARG A 15 -2.010 -6.129 -18.320 1.00 21.30 O ATOM 281 CB ARG A 15 -4.920 -6.639 -17.811 1.00 21.30 C ATOM 282 CG ARG A 15 -5.344 -5.620 -16.766 1.00 63.20 C ATOM 283 CD ARG A 15 -5.658 -4.273 -17.397 1.00 45.21 C ATOM 284 NE ARG A 15 -5.853 -3.230 -16.393 1.00 65.22 N ATOM 285 CZ ARG A 15 -5.851 -1.932 -16.672 1.00 40.54 C ATOM 286 NH1 ARG A 15 -5.666 -1.518 -17.919 1.00 30.25 N ATOM 287 NH2 ARG A 15 -6.035 -1.043 -15.704 1.00 72.21 N ATOM 0 H ARG A 15 -4.632 -7.594 -15.482 1.00 55.40 H new ATOM 0 HA ARG A 15 -3.586 -8.297 -18.112 1.00 34.34 H new ATOM 0 HB2 ARG A 15 -4.658 -6.116 -18.731 1.00 21.30 H new ATOM 0 HB3 ARG A 15 -5.768 -7.284 -18.042 1.00 21.30 H new ATOM 0 HG2 ARG A 15 -6.221 -5.987 -16.233 1.00 63.20 H new ATOM 0 HG3 ARG A 15 -4.550 -5.501 -16.029 1.00 63.20 H new ATOM 0 HD2 ARG A 15 -4.845 -3.987 -18.064 1.00 45.21 H new ATOM 0 HD3 ARG A 15 -6.556 -4.360 -18.009 1.00 45.21 H new ATOM 0 HE ARG A 15 -5.999 -3.515 -15.424 1.00 65.22 H new ATOM 0 HH11 ARG A 15 -5.525 -2.198 -18.666 1.00 30.25 H new ATOM 0 HH12 ARG A 15 -5.665 -0.520 -18.130 1.00 30.25 H new ATOM 0 HH21 ARG A 15 -6.178 -1.357 -14.744 1.00 72.21 H new ATOM 0 HH22 ARG A 15 -6.033 -0.046 -15.920 1.00 72.21 H new ATOM 301 N LEU A 16 -1.909 -6.540 -16.110 1.00 71.01 N ATOM 302 CA LEU A 16 -0.694 -5.758 -15.909 1.00 52.01 C ATOM 303 C LEU A 16 0.522 -6.486 -16.474 1.00 14.31 C ATOM 304 O LEU A 16 1.470 -5.857 -16.943 1.00 31.02 O ATOM 305 CB LEU A 16 -0.487 -5.475 -14.420 1.00 41.42 C ATOM 306 CG LEU A 16 0.957 -5.239 -13.977 1.00 2.45 C ATOM 307 CD1 LEU A 16 1.545 -4.032 -14.691 1.00 53.51 C ATOM 308 CD2 LEU A 16 1.028 -5.054 -12.468 1.00 22.13 C ATOM 0 H LEU A 16 -2.276 -6.974 -15.263 1.00 71.01 H new ATOM 0 HA LEU A 16 -0.807 -4.813 -16.440 1.00 52.01 H new ATOM 0 HB2 LEU A 16 -1.076 -4.598 -14.152 1.00 41.42 H new ATOM 0 HB3 LEU A 16 -0.888 -6.314 -13.852 1.00 41.42 H new ATOM 0 HG LEU A 16 1.546 -6.116 -14.245 1.00 2.45 H new ATOM 0 HD11 LEU A 16 2.573 -3.880 -14.362 1.00 53.51 H new ATOM 0 HD12 LEU A 16 1.529 -4.203 -15.767 1.00 53.51 H new ATOM 0 HD13 LEU A 16 0.954 -3.147 -14.456 1.00 53.51 H new ATOM 0 HD21 LEU A 16 2.063 -4.887 -12.170 1.00 22.13 H new ATOM 0 HD22 LEU A 16 0.424 -4.194 -12.178 1.00 22.13 H new ATOM 0 HD23 LEU A 16 0.648 -5.948 -11.974 1.00 22.13 H new ATOM 320 N GLN A 17 0.485 -7.813 -16.427 1.00 75.41 N ATOM 321 CA GLN A 17 1.583 -8.626 -16.936 1.00 20.22 C ATOM 322 C GLN A 17 1.943 -8.223 -18.362 1.00 61.40 C ATOM 323 O GLN A 17 3.107 -8.281 -18.758 1.00 43.43 O ATOM 324 CB GLN A 17 1.212 -10.109 -16.890 1.00 75.44 C ATOM 325 CG GLN A 17 1.905 -10.876 -15.776 1.00 72.40 C ATOM 326 CD GLN A 17 2.865 -11.926 -16.300 1.00 4.32 C ATOM 327 OE1 GLN A 17 2.548 -13.115 -16.330 1.00 33.00 O ATOM 328 NE2 GLN A 17 4.049 -11.490 -16.716 1.00 73.24 N ATOM 0 H GLN A 17 -0.293 -8.348 -16.042 1.00 75.41 H new ATOM 0 HA GLN A 17 2.452 -8.457 -16.300 1.00 20.22 H new ATOM 0 HB2 GLN A 17 0.133 -10.201 -16.766 1.00 75.44 H new ATOM 0 HB3 GLN A 17 1.464 -10.568 -17.846 1.00 75.44 H new ATOM 0 HG2 GLN A 17 2.449 -10.176 -15.142 1.00 72.40 H new ATOM 0 HG3 GLN A 17 1.154 -11.356 -15.149 1.00 72.40 H new ATOM 0 HE21 GLN A 17 4.270 -10.495 -16.673 1.00 73.24 H new ATOM 0 HE22 GLN A 17 4.737 -12.150 -17.078 1.00 73.24 H new ATOM 337 N ARG A 18 0.937 -7.817 -19.129 1.00 13.32 N ATOM 338 CA ARG A 18 1.147 -7.406 -20.512 1.00 3.03 C ATOM 339 C ARG A 18 1.550 -5.936 -20.587 1.00 24.21 C ATOM 340 O ARG A 18 2.216 -5.514 -21.532 1.00 2.43 O ATOM 341 CB ARG A 18 -0.121 -7.641 -21.335 1.00 3.14 C ATOM 342 CG ARG A 18 -0.019 -7.141 -22.766 1.00 40.43 C ATOM 343 CD ARG A 18 -1.286 -7.441 -23.553 1.00 4.45 C ATOM 344 NE ARG A 18 -2.444 -6.731 -23.016 1.00 43.44 N ATOM 345 CZ ARG A 18 -2.690 -5.446 -23.248 1.00 0.02 C ATOM 346 NH1 ARG A 18 -1.864 -4.735 -24.002 1.00 43.51 N ATOM 347 NH2 ARG A 18 -3.765 -4.871 -22.725 1.00 11.54 N ATOM 0 H ARG A 18 -0.032 -7.764 -18.816 1.00 13.32 H new ATOM 0 HA ARG A 18 1.956 -8.008 -20.925 1.00 3.03 H new ATOM 0 HB2 ARG A 18 -0.344 -8.708 -21.347 1.00 3.14 H new ATOM 0 HB3 ARG A 18 -0.959 -7.146 -20.845 1.00 3.14 H new ATOM 0 HG2 ARG A 18 0.164 -6.066 -22.765 1.00 40.43 H new ATOM 0 HG3 ARG A 18 0.835 -7.609 -23.256 1.00 40.43 H new ATOM 0 HD2 ARG A 18 -1.140 -7.160 -24.596 1.00 4.45 H new ATOM 0 HD3 ARG A 18 -1.478 -8.514 -23.536 1.00 4.45 H new ATOM 0 HE ARG A 18 -3.099 -7.250 -22.431 1.00 43.44 H new ATOM 0 HH11 ARG A 18 -1.037 -5.174 -24.406 1.00 43.51 H new ATOM 0 HH12 ARG A 18 -2.056 -3.749 -24.178 1.00 43.51 H new ATOM 0 HH21 ARG A 18 -4.403 -5.415 -22.145 1.00 11.54 H new ATOM 0 HH22 ARG A 18 -3.953 -3.885 -22.903 1.00 11.54 H new ATOM 361 N GLN A 19 1.142 -5.164 -19.586 1.00 14.25 N ATOM 362 CA GLN A 19 1.459 -3.742 -19.540 1.00 4.54 C ATOM 363 C GLN A 19 2.933 -3.523 -19.212 1.00 32.20 C ATOM 364 O GLN A 19 3.611 -2.727 -19.860 1.00 64.22 O ATOM 365 CB GLN A 19 0.584 -3.035 -18.503 1.00 61.00 C ATOM 366 CG GLN A 19 -0.557 -2.237 -19.113 1.00 1.32 C ATOM 367 CD GLN A 19 -0.398 -0.743 -18.909 1.00 13.13 C ATOM 368 OE1 GLN A 19 -0.342 -0.262 -17.777 1.00 11.24 O ATOM 369 NE2 GLN A 19 -0.325 0.000 -20.007 1.00 2.43 N ATOM 0 H GLN A 19 0.591 -5.499 -18.796 1.00 14.25 H new ATOM 0 HA GLN A 19 1.257 -3.319 -20.524 1.00 4.54 H new ATOM 0 HB2 GLN A 19 0.172 -3.778 -17.820 1.00 61.00 H new ATOM 0 HB3 GLN A 19 1.207 -2.366 -17.909 1.00 61.00 H new ATOM 0 HG2 GLN A 19 -0.615 -2.450 -20.180 1.00 1.32 H new ATOM 0 HG3 GLN A 19 -1.499 -2.562 -18.672 1.00 1.32 H new ATOM 0 HE21 GLN A 19 -0.376 -0.441 -20.925 1.00 2.43 H new ATOM 0 HE22 GLN A 19 -0.218 1.012 -19.932 1.00 2.43 H new ATOM 378 N ALA A 20 3.421 -4.235 -18.202 1.00 30.25 N ATOM 379 CA ALA A 20 4.814 -4.120 -17.789 1.00 63.30 C ATOM 380 C ALA A 20 5.161 -2.682 -17.421 1.00 11.24 C ATOM 381 O ALA A 20 4.945 -2.252 -16.287 1.00 22.14 O ATOM 382 CB ALA A 20 5.734 -4.621 -18.893 1.00 4.05 C ATOM 0 H ALA A 20 2.872 -4.898 -17.654 1.00 30.25 H new ATOM 0 HA ALA A 20 4.957 -4.738 -16.903 1.00 63.30 H new ATOM 0 HB1 ALA A 20 6.771 -4.530 -18.572 1.00 4.05 H new ATOM 0 HB2 ALA A 20 5.511 -5.666 -19.106 1.00 4.05 H new ATOM 0 HB3 ALA A 20 5.579 -4.026 -19.793 1.00 4.05 H new