USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -66:sc= -0.736! USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 1.23 (180deg=1.15) USER MOD Single : A 13 MET CE :methyl 173:sc= -1.75 (180deg=-1.82) USER MOD Single : A 16 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0396) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc=-0.00334 (180deg=-0.0748) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 29 THR OG1 : rot 136:sc= 1.09 USER MOD Single : A 31 ASN : amide:sc= 0.964 K(o=0.96,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -100:sc= -0.534 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 0.862 -9.373 -3.207 1.00 55.11 N ATOM 62 CA SER A 5 0.302 -8.977 -4.483 1.00 4.22 C ATOM 63 C SER A 5 -0.250 -7.562 -4.389 1.00 11.33 C ATOM 64 O SER A 5 -1.068 -7.262 -3.521 1.00 74.52 O ATOM 65 CB SER A 5 -0.798 -9.950 -4.917 1.00 60.33 C ATOM 66 OG SER A 5 -1.209 -9.691 -6.248 1.00 61.24 O ATOM 0 HA SER A 5 1.092 -9.001 -5.233 1.00 4.22 H new ATOM 0 HB2 SER A 5 -0.434 -10.974 -4.838 1.00 60.33 H new ATOM 0 HB3 SER A 5 -1.652 -9.862 -4.245 1.00 60.33 H new ATOM 0 HG SER A 5 -1.911 -10.326 -6.503 1.00 61.24 H new ATOM 72 N TRP A 6 0.218 -6.693 -5.266 1.00 60.20 N ATOM 73 CA TRP A 6 -0.245 -5.317 -5.293 1.00 53.42 C ATOM 74 C TRP A 6 -1.207 -5.096 -6.450 1.00 22.34 C ATOM 75 O TRP A 6 -0.919 -5.471 -7.586 1.00 22.01 O ATOM 76 CB TRP A 6 0.938 -4.353 -5.396 1.00 4.33 C ATOM 77 CG TRP A 6 1.510 -3.978 -4.064 1.00 71.43 C ATOM 78 CD1 TRP A 6 2.300 -4.744 -3.253 1.00 53.25 C ATOM 79 CD2 TRP A 6 1.328 -2.733 -3.387 1.00 24.24 C ATOM 80 NE1 TRP A 6 2.618 -4.047 -2.111 1.00 32.01 N ATOM 81 CE2 TRP A 6 2.029 -2.810 -2.170 1.00 15.11 C ATOM 82 CE3 TRP A 6 0.636 -1.563 -3.694 1.00 54.43 C ATOM 83 CZ2 TRP A 6 2.056 -1.755 -1.264 1.00 71.33 C ATOM 84 CZ3 TRP A 6 0.665 -0.520 -2.795 1.00 3.32 C ATOM 85 CH2 TRP A 6 1.367 -0.623 -1.592 1.00 11.21 C ATOM 0 H TRP A 6 0.920 -6.916 -5.971 1.00 60.20 H new ATOM 0 HA TRP A 6 -0.774 -5.119 -4.361 1.00 53.42 H new ATOM 0 HB2 TRP A 6 1.719 -4.810 -6.004 1.00 4.33 H new ATOM 0 HB3 TRP A 6 0.618 -3.449 -5.914 1.00 4.33 H new ATOM 0 HD1 TRP A 6 2.626 -5.749 -3.476 1.00 53.25 H new ATOM 0 HE1 TRP A 6 3.197 -4.393 -1.346 1.00 32.01 H new ATOM 0 HE3 TRP A 6 0.087 -1.476 -4.620 1.00 54.43 H new ATOM 0 HZ2 TRP A 6 2.602 -1.829 -0.335 1.00 71.33 H new ATOM 0 HZ3 TRP A 6 0.136 0.393 -3.024 1.00 3.32 H new ATOM 0 HH2 TRP A 6 1.365 0.211 -0.906 1.00 11.21 H new ATOM 96 N THR A 7 -2.349 -4.501 -6.155 1.00 25.21 N ATOM 97 CA THR A 7 -3.350 -4.236 -7.172 1.00 62.44 C ATOM 98 C THR A 7 -3.045 -2.937 -7.906 1.00 53.03 C ATOM 99 O THR A 7 -2.338 -2.067 -7.387 1.00 11.31 O ATOM 100 CB THR A 7 -4.760 -4.149 -6.554 1.00 22.24 C ATOM 101 OG1 THR A 7 -4.770 -3.190 -5.484 1.00 41.23 O ATOM 102 CG2 THR A 7 -5.217 -5.507 -6.035 1.00 32.45 C ATOM 0 H THR A 7 -2.606 -4.192 -5.218 1.00 25.21 H new ATOM 0 HA THR A 7 -3.322 -5.065 -7.879 1.00 62.44 H new ATOM 0 HB THR A 7 -5.452 -3.830 -7.333 1.00 22.24 H new ATOM 0 HG1 THR A 7 -4.209 -3.515 -4.749 1.00 41.23 H new ATOM 0 HG21 THR A 7 -6.214 -5.415 -5.605 1.00 32.45 H new ATOM 0 HG22 THR A 7 -5.241 -6.222 -6.858 1.00 32.45 H new ATOM 0 HG23 THR A 7 -4.523 -5.857 -5.271 1.00 32.45 H new ATOM 110 N ALA A 8 -3.578 -2.808 -9.114 1.00 15.43 N ATOM 111 CA ALA A 8 -3.433 -1.584 -9.883 1.00 74.04 C ATOM 112 C ALA A 8 -4.093 -0.425 -9.151 1.00 52.21 C ATOM 113 O ALA A 8 -3.598 0.696 -9.180 1.00 21.23 O ATOM 114 CB ALA A 8 -4.035 -1.752 -11.269 1.00 4.53 C ATOM 0 H ALA A 8 -4.115 -3.539 -9.581 1.00 15.43 H new ATOM 0 HA ALA A 8 -2.371 -1.366 -9.996 1.00 74.04 H new ATOM 0 HB1 ALA A 8 -3.918 -0.826 -11.831 1.00 4.53 H new ATOM 0 HB2 ALA A 8 -3.525 -2.561 -11.792 1.00 4.53 H new ATOM 0 HB3 ALA A 8 -5.095 -1.990 -11.179 1.00 4.53 H new ATOM 120 N GLU A 9 -5.205 -0.713 -8.482 1.00 53.12 N ATOM 121 CA GLU A 9 -5.907 0.288 -7.687 1.00 20.42 C ATOM 122 C GLU A 9 -4.992 0.899 -6.629 1.00 14.13 C ATOM 123 O GLU A 9 -4.960 2.117 -6.451 1.00 4.31 O ATOM 124 CB GLU A 9 -7.133 -0.330 -7.023 1.00 32.33 C ATOM 125 CG GLU A 9 -8.213 -0.726 -8.013 1.00 45.20 C ATOM 126 CD GLU A 9 -8.692 0.446 -8.840 1.00 12.22 C ATOM 127 OE1 GLU A 9 -9.395 1.315 -8.291 1.00 11.33 O ATOM 128 OE2 GLU A 9 -8.377 0.502 -10.046 1.00 4.23 O ATOM 0 H GLU A 9 -5.641 -1.635 -8.475 1.00 53.12 H new ATOM 0 HA GLU A 9 -6.226 1.085 -8.359 1.00 20.42 H new ATOM 0 HB2 GLU A 9 -6.827 -1.210 -6.458 1.00 32.33 H new ATOM 0 HB3 GLU A 9 -7.548 0.380 -6.308 1.00 32.33 H new ATOM 0 HG2 GLU A 9 -7.829 -1.502 -8.675 1.00 45.20 H new ATOM 0 HG3 GLU A 9 -9.057 -1.156 -7.474 1.00 45.20 H new ATOM 135 N ALA A 10 -4.241 0.052 -5.938 1.00 11.32 N ATOM 136 CA ALA A 10 -3.305 0.522 -4.930 1.00 33.25 C ATOM 137 C ALA A 10 -2.163 1.294 -5.585 1.00 61.13 C ATOM 138 O ALA A 10 -1.745 2.345 -5.095 1.00 33.34 O ATOM 139 CB ALA A 10 -2.773 -0.650 -4.122 1.00 5.44 C ATOM 0 H ALA A 10 -4.263 -0.961 -6.058 1.00 11.32 H new ATOM 0 HA ALA A 10 -3.826 1.198 -4.252 1.00 33.25 H new ATOM 0 HB1 ALA A 10 -2.073 -0.286 -3.370 1.00 5.44 H new ATOM 0 HB2 ALA A 10 -3.602 -1.159 -3.630 1.00 5.44 H new ATOM 0 HB3 ALA A 10 -2.262 -1.347 -4.786 1.00 5.44 H new ATOM 145 N GLU A 11 -1.687 0.776 -6.714 1.00 70.52 N ATOM 146 CA GLU A 11 -0.606 1.406 -7.467 1.00 23.11 C ATOM 147 C GLU A 11 -0.992 2.801 -7.956 1.00 22.21 C ATOM 148 O GLU A 11 -0.140 3.680 -8.057 1.00 4.15 O ATOM 149 CB GLU A 11 -0.207 0.528 -8.654 1.00 44.04 C ATOM 150 CG GLU A 11 0.695 -0.630 -8.271 1.00 2.43 C ATOM 151 CD GLU A 11 2.037 -0.158 -7.756 1.00 41.01 C ATOM 152 OE1 GLU A 11 2.906 0.187 -8.585 1.00 41.13 O ATOM 153 OE2 GLU A 11 2.233 -0.116 -6.525 1.00 5.33 O ATOM 0 H GLU A 11 -2.037 -0.087 -7.131 1.00 70.52 H new ATOM 0 HA GLU A 11 0.244 1.513 -6.793 1.00 23.11 H new ATOM 0 HB2 GLU A 11 -1.108 0.136 -9.126 1.00 44.04 H new ATOM 0 HB3 GLU A 11 0.300 1.143 -9.397 1.00 44.04 H new ATOM 0 HG2 GLU A 11 0.205 -1.233 -7.507 1.00 2.43 H new ATOM 0 HG3 GLU A 11 0.845 -1.274 -9.137 1.00 2.43 H new ATOM 160 N LYS A 12 -2.270 2.998 -8.258 1.00 62.43 N ATOM 161 CA LYS A 12 -2.759 4.296 -8.718 1.00 33.31 C ATOM 162 C LYS A 12 -2.631 5.344 -7.619 1.00 24.13 C ATOM 163 O LYS A 12 -2.241 6.482 -7.875 1.00 3.54 O ATOM 164 CB LYS A 12 -4.215 4.190 -9.180 1.00 33.03 C ATOM 165 CG LYS A 12 -4.395 3.318 -10.410 1.00 44.30 C ATOM 166 CD LYS A 12 -5.864 3.104 -10.740 1.00 12.04 C ATOM 167 CE LYS A 12 -6.031 2.141 -11.901 1.00 64.22 C ATOM 168 NZ LYS A 12 -7.461 1.884 -12.212 1.00 13.15 N ATOM 0 H LYS A 12 -2.988 2.276 -8.193 1.00 62.43 H new ATOM 0 HA LYS A 12 -2.146 4.607 -9.564 1.00 33.31 H new ATOM 0 HB2 LYS A 12 -4.818 3.787 -8.366 1.00 33.03 H new ATOM 0 HB3 LYS A 12 -4.594 5.189 -9.393 1.00 33.03 H new ATOM 0 HG2 LYS A 12 -3.895 3.781 -11.261 1.00 44.30 H new ATOM 0 HG3 LYS A 12 -3.915 2.353 -10.245 1.00 44.30 H new ATOM 0 HD2 LYS A 12 -6.383 2.715 -9.864 1.00 12.04 H new ATOM 0 HD3 LYS A 12 -6.327 4.059 -10.987 1.00 12.04 H new ATOM 0 HE2 LYS A 12 -5.536 2.548 -12.783 1.00 64.22 H new ATOM 0 HE3 LYS A 12 -5.537 1.199 -11.664 1.00 64.22 H new ATOM 0 HZ1 LYS A 12 -7.532 1.111 -12.904 1.00 13.15 H new ATOM 0 HZ2 LYS A 12 -7.963 1.617 -11.341 1.00 13.15 H new ATOM 0 HZ3 LYS A 12 -7.890 2.744 -12.609 1.00 13.15 H new ATOM 182 N MET A 13 -2.942 4.954 -6.392 1.00 24.45 N ATOM 183 CA MET A 13 -2.852 5.869 -5.264 1.00 73.25 C ATOM 184 C MET A 13 -1.413 6.000 -4.782 1.00 51.41 C ATOM 185 O MET A 13 -0.999 7.064 -4.323 1.00 52.21 O ATOM 186 CB MET A 13 -3.752 5.419 -4.115 1.00 45.50 C ATOM 187 CG MET A 13 -5.237 5.596 -4.392 1.00 34.11 C ATOM 188 SD MET A 13 -6.259 5.163 -2.972 1.00 23.34 S ATOM 189 CE MET A 13 -5.915 3.412 -2.832 1.00 51.20 C ATOM 0 H MET A 13 -3.258 4.014 -6.152 1.00 24.45 H new ATOM 0 HA MET A 13 -3.194 6.846 -5.606 1.00 73.25 H new ATOM 0 HB2 MET A 13 -3.555 4.369 -3.901 1.00 45.50 H new ATOM 0 HB3 MET A 13 -3.490 5.981 -3.219 1.00 45.50 H new ATOM 0 HG2 MET A 13 -5.430 6.631 -4.673 1.00 34.11 H new ATOM 0 HG3 MET A 13 -5.521 4.977 -5.243 1.00 34.11 H new ATOM 0 HE1 MET A 13 -6.375 3.022 -1.924 1.00 51.20 H new ATOM 0 HE2 MET A 13 -6.323 2.891 -3.698 1.00 51.20 H new ATOM 0 HE3 MET A 13 -4.837 3.255 -2.788 1.00 51.20 H new ATOM 199 N LEU A 14 -0.651 4.919 -4.888 1.00 12.14 N ATOM 200 CA LEU A 14 0.753 4.940 -4.492 1.00 5.31 C ATOM 201 C LEU A 14 1.579 5.718 -5.513 1.00 50.43 C ATOM 202 O LEU A 14 2.587 6.333 -5.176 1.00 41.34 O ATOM 203 CB LEU A 14 1.297 3.514 -4.341 1.00 63.32 C ATOM 204 CG LEU A 14 2.734 3.417 -3.813 1.00 44.21 C ATOM 205 CD1 LEU A 14 2.850 4.072 -2.445 1.00 1.42 C ATOM 206 CD2 LEU A 14 3.179 1.965 -3.745 1.00 43.31 C ATOM 0 H LEU A 14 -0.978 4.021 -5.243 1.00 12.14 H new ATOM 0 HA LEU A 14 0.829 5.439 -3.526 1.00 5.31 H new ATOM 0 HB2 LEU A 14 0.641 2.961 -3.668 1.00 63.32 H new ATOM 0 HB3 LEU A 14 1.249 3.019 -5.311 1.00 63.32 H new ATOM 0 HG LEU A 14 3.388 3.949 -4.504 1.00 44.21 H new ATOM 0 HD11 LEU A 14 3.877 3.992 -2.089 1.00 1.42 H new ATOM 0 HD12 LEU A 14 2.573 5.124 -2.520 1.00 1.42 H new ATOM 0 HD13 LEU A 14 2.183 3.571 -1.744 1.00 1.42 H new ATOM 0 HD21 LEU A 14 4.201 1.915 -3.368 1.00 43.31 H new ATOM 0 HD22 LEU A 14 2.518 1.413 -3.077 1.00 43.31 H new ATOM 0 HD23 LEU A 14 3.138 1.525 -4.741 1.00 43.31 H new ATOM 218 N GLY A 15 1.133 5.695 -6.765 1.00 72.20 N ATOM 219 CA GLY A 15 1.805 6.433 -7.817 1.00 34.11 C ATOM 220 C GLY A 15 1.619 7.929 -7.679 1.00 2.32 C ATOM 221 O GLY A 15 2.275 8.713 -8.368 1.00 73.42 O ATOM 0 H GLY A 15 0.311 5.174 -7.071 1.00 72.20 H new ATOM 0 HA2 GLY A 15 2.869 6.198 -7.799 1.00 34.11 H new ATOM 0 HA3 GLY A 15 1.423 6.110 -8.785 1.00 34.11 H new ATOM 225 N LYS A 16 0.725 8.323 -6.785 1.00 4.52 N ATOM 226 CA LYS A 16 0.475 9.721 -6.505 1.00 34.24 C ATOM 227 C LYS A 16 1.542 10.254 -5.549 1.00 21.05 C ATOM 228 O LYS A 16 1.614 11.451 -5.271 1.00 61.32 O ATOM 229 CB LYS A 16 -0.912 9.864 -5.882 1.00 25.11 C ATOM 230 CG LYS A 16 -1.526 11.232 -6.077 1.00 4.22 C ATOM 231 CD LYS A 16 -2.843 11.376 -5.327 1.00 55.05 C ATOM 232 CE LYS A 16 -3.877 10.351 -5.778 1.00 2.13 C ATOM 233 NZ LYS A 16 -4.254 10.518 -7.207 1.00 5.20 N ATOM 0 H LYS A 16 0.155 7.680 -6.236 1.00 4.52 H new ATOM 0 HA LYS A 16 0.516 10.297 -7.429 1.00 34.24 H new ATOM 0 HB2 LYS A 16 -1.574 9.113 -6.314 1.00 25.11 H new ATOM 0 HB3 LYS A 16 -0.845 9.654 -4.815 1.00 25.11 H new ATOM 0 HG2 LYS A 16 -0.828 11.995 -5.734 1.00 4.22 H new ATOM 0 HG3 LYS A 16 -1.693 11.407 -7.140 1.00 4.22 H new ATOM 0 HD2 LYS A 16 -2.664 11.263 -4.258 1.00 55.05 H new ATOM 0 HD3 LYS A 16 -3.238 12.380 -5.480 1.00 55.05 H new ATOM 0 HE2 LYS A 16 -3.481 9.347 -5.624 1.00 2.13 H new ATOM 0 HE3 LYS A 16 -4.768 10.440 -5.157 1.00 2.13 H new ATOM 0 HZ1 LYS A 16 -5.042 9.879 -7.435 1.00 5.20 H new ATOM 0 HZ2 LYS A 16 -4.546 11.502 -7.376 1.00 5.20 H new ATOM 0 HZ3 LYS A 16 -3.438 10.290 -7.810 1.00 5.20 H new ATOM 247 N VAL A 17 2.356 9.339 -5.047 1.00 1.43 N ATOM 248 CA VAL A 17 3.423 9.660 -4.117 1.00 64.24 C ATOM 249 C VAL A 17 4.770 9.641 -4.839 1.00 53.31 C ATOM 250 O VAL A 17 5.058 8.703 -5.584 1.00 73.14 O ATOM 251 CB VAL A 17 3.442 8.641 -2.958 1.00 21.01 C ATOM 252 CG1 VAL A 17 4.584 8.913 -1.992 1.00 31.33 C ATOM 253 CG2 VAL A 17 2.109 8.647 -2.224 1.00 42.54 C ATOM 0 H VAL A 17 2.293 8.347 -5.276 1.00 1.43 H new ATOM 0 HA VAL A 17 3.246 10.657 -3.713 1.00 64.24 H new ATOM 0 HB VAL A 17 3.603 7.652 -3.388 1.00 21.01 H new ATOM 0 HG11 VAL A 17 4.565 8.176 -1.189 1.00 31.33 H new ATOM 0 HG12 VAL A 17 5.533 8.847 -2.523 1.00 31.33 H new ATOM 0 HG13 VAL A 17 4.473 9.912 -1.570 1.00 31.33 H new ATOM 0 HG21 VAL A 17 2.139 7.923 -1.410 1.00 42.54 H new ATOM 0 HG22 VAL A 17 1.921 9.641 -1.819 1.00 42.54 H new ATOM 0 HG23 VAL A 17 1.311 8.381 -2.917 1.00 42.54 H new ATOM 263 N PRO A 18 5.600 10.687 -4.657 1.00 11.31 N ATOM 264 CA PRO A 18 6.932 10.761 -5.275 1.00 30.35 C ATOM 265 C PRO A 18 7.778 9.533 -4.967 1.00 31.03 C ATOM 266 O PRO A 18 7.821 9.063 -3.830 1.00 22.21 O ATOM 267 CB PRO A 18 7.553 12.012 -4.649 1.00 53.30 C ATOM 268 CG PRO A 18 6.394 12.846 -4.230 1.00 62.41 C ATOM 269 CD PRO A 18 5.300 11.884 -3.852 1.00 43.44 C ATOM 0 HA PRO A 18 6.874 10.803 -6.363 1.00 30.35 H new ATOM 0 HB2 PRO A 18 8.184 11.756 -3.798 1.00 53.30 H new ATOM 0 HB3 PRO A 18 8.182 12.541 -5.365 1.00 53.30 H new ATOM 0 HG2 PRO A 18 6.659 13.485 -3.388 1.00 62.41 H new ATOM 0 HG3 PRO A 18 6.073 13.502 -5.039 1.00 62.41 H new ATOM 0 HD2 PRO A 18 5.311 11.663 -2.785 1.00 43.44 H new ATOM 0 HD3 PRO A 18 4.314 12.287 -4.084 1.00 43.44 H new ATOM 277 N PHE A 19 8.479 9.054 -5.985 1.00 1.41 N ATOM 278 CA PHE A 19 9.171 7.769 -5.933 1.00 74.42 C ATOM 279 C PHE A 19 10.185 7.695 -4.792 1.00 4.51 C ATOM 280 O PHE A 19 10.444 6.616 -4.259 1.00 62.23 O ATOM 281 CB PHE A 19 9.867 7.506 -7.266 1.00 44.41 C ATOM 282 CG PHE A 19 10.170 6.056 -7.498 1.00 65.15 C ATOM 283 CD1 PHE A 19 9.136 5.155 -7.673 1.00 32.33 C ATOM 284 CD2 PHE A 19 11.474 5.596 -7.546 1.00 55.44 C ATOM 285 CE1 PHE A 19 9.394 3.813 -7.889 1.00 4.05 C ATOM 286 CE2 PHE A 19 11.742 4.256 -7.761 1.00 3.23 C ATOM 287 CZ PHE A 19 10.700 3.364 -7.933 1.00 62.44 C ATOM 0 H PHE A 19 8.586 9.545 -6.873 1.00 1.41 H new ATOM 0 HA PHE A 19 8.420 7.002 -5.744 1.00 74.42 H new ATOM 0 HB2 PHE A 19 9.237 7.873 -8.076 1.00 44.41 H new ATOM 0 HB3 PHE A 19 10.796 8.075 -7.302 1.00 44.41 H new ATOM 0 HD1 PHE A 19 8.114 5.503 -7.641 1.00 32.33 H new ATOM 0 HD2 PHE A 19 12.291 6.290 -7.414 1.00 55.44 H new ATOM 0 HE1 PHE A 19 8.577 3.119 -8.023 1.00 4.05 H new ATOM 0 HE2 PHE A 19 12.764 3.907 -7.794 1.00 3.23 H new ATOM 0 HZ PHE A 19 10.906 2.317 -8.102 1.00 62.44 H new ATOM 297 N PHE A 20 10.733 8.844 -4.413 1.00 62.53 N ATOM 298 CA PHE A 20 11.750 8.914 -3.366 1.00 75.35 C ATOM 299 C PHE A 20 11.248 8.285 -2.068 1.00 75.32 C ATOM 300 O PHE A 20 11.962 7.517 -1.416 1.00 70.35 O ATOM 301 CB PHE A 20 12.141 10.372 -3.108 1.00 73.04 C ATOM 302 CG PHE A 20 12.465 11.139 -4.357 1.00 22.23 C ATOM 303 CD1 PHE A 20 13.660 10.935 -5.028 1.00 32.00 C ATOM 304 CD2 PHE A 20 11.568 12.065 -4.861 1.00 34.22 C ATOM 305 CE1 PHE A 20 13.954 11.644 -6.177 1.00 34.44 C ATOM 306 CE2 PHE A 20 11.859 12.777 -6.009 1.00 71.10 C ATOM 307 CZ PHE A 20 13.053 12.566 -6.668 1.00 23.50 C ATOM 0 H PHE A 20 10.489 9.748 -4.818 1.00 62.53 H new ATOM 0 HA PHE A 20 12.622 8.356 -3.708 1.00 75.35 H new ATOM 0 HB2 PHE A 20 11.324 10.871 -2.587 1.00 73.04 H new ATOM 0 HB3 PHE A 20 13.005 10.395 -2.443 1.00 73.04 H new ATOM 0 HD1 PHE A 20 14.369 10.214 -4.649 1.00 32.00 H new ATOM 0 HD2 PHE A 20 10.631 12.233 -4.352 1.00 34.22 H new ATOM 0 HE1 PHE A 20 14.889 11.476 -6.691 1.00 34.44 H new ATOM 0 HE2 PHE A 20 11.152 13.499 -6.391 1.00 71.10 H new ATOM 0 HZ PHE A 20 13.281 13.121 -7.566 1.00 23.50 H new ATOM 317 N VAL A 21 10.013 8.602 -1.708 1.00 42.22 N ATOM 318 CA VAL A 21 9.420 8.090 -0.479 1.00 41.15 C ATOM 319 C VAL A 21 8.349 7.046 -0.788 1.00 1.22 C ATOM 320 O VAL A 21 7.855 6.363 0.107 1.00 72.02 O ATOM 321 CB VAL A 21 8.808 9.228 0.366 1.00 42.11 C ATOM 322 CG1 VAL A 21 9.883 10.218 0.785 1.00 13.14 C ATOM 323 CG2 VAL A 21 7.698 9.937 -0.396 1.00 45.53 C ATOM 0 H VAL A 21 9.401 9.212 -2.249 1.00 42.22 H new ATOM 0 HA VAL A 21 10.218 7.622 0.097 1.00 41.15 H new ATOM 0 HB VAL A 21 8.374 8.787 1.263 1.00 42.11 H new ATOM 0 HG11 VAL A 21 9.433 11.013 1.380 1.00 13.14 H new ATOM 0 HG12 VAL A 21 10.639 9.704 1.378 1.00 13.14 H new ATOM 0 HG13 VAL A 21 10.348 10.647 -0.102 1.00 13.14 H new ATOM 0 HG21 VAL A 21 7.284 10.734 0.222 1.00 45.53 H new ATOM 0 HG22 VAL A 21 8.102 10.363 -1.315 1.00 45.53 H new ATOM 0 HG23 VAL A 21 6.912 9.223 -0.642 1.00 45.53 H new ATOM 333 N ARG A 22 8.020 6.918 -2.071 1.00 4.23 N ATOM 334 CA ARG A 22 6.977 6.000 -2.525 1.00 40.31 C ATOM 335 C ARG A 22 7.293 4.561 -2.128 1.00 71.34 C ATOM 336 O ARG A 22 6.418 3.829 -1.665 1.00 11.54 O ATOM 337 CB ARG A 22 6.819 6.099 -4.047 1.00 11.30 C ATOM 338 CG ARG A 22 5.775 5.159 -4.624 1.00 72.11 C ATOM 339 CD ARG A 22 5.651 5.313 -6.131 1.00 34.12 C ATOM 340 NE ARG A 22 4.706 4.348 -6.688 1.00 63.14 N ATOM 341 CZ ARG A 22 4.532 4.123 -7.991 1.00 53.03 C ATOM 342 NH1 ARG A 22 5.186 4.842 -8.896 1.00 42.51 N ATOM 343 NH2 ARG A 22 3.675 3.189 -8.391 1.00 34.02 N ATOM 0 H ARG A 22 8.466 7.444 -2.822 1.00 4.23 H new ATOM 0 HA ARG A 22 6.042 6.286 -2.043 1.00 40.31 H new ATOM 0 HB2 ARG A 22 6.554 7.124 -4.308 1.00 11.30 H new ATOM 0 HB3 ARG A 22 7.780 5.889 -4.516 1.00 11.30 H new ATOM 0 HG2 ARG A 22 6.040 4.129 -4.384 1.00 72.11 H new ATOM 0 HG3 ARG A 22 4.810 5.357 -4.157 1.00 72.11 H new ATOM 0 HD2 ARG A 22 5.323 6.325 -6.369 1.00 34.12 H new ATOM 0 HD3 ARG A 22 6.628 5.177 -6.594 1.00 34.12 H new ATOM 0 HE ARG A 22 4.139 3.808 -6.034 1.00 63.14 H new ATOM 0 HH11 ARG A 22 5.829 5.575 -8.597 1.00 42.51 H new ATOM 0 HH12 ARG A 22 5.045 4.661 -9.890 1.00 42.51 H new ATOM 0 HH21 ARG A 22 3.153 2.647 -7.702 1.00 34.02 H new ATOM 0 HH22 ARG A 22 3.539 3.014 -9.387 1.00 34.02 H new ATOM 357 N LYS A 23 8.547 4.163 -2.298 1.00 32.54 N ATOM 358 CA LYS A 23 8.958 2.804 -1.972 1.00 43.24 C ATOM 359 C LYS A 23 8.916 2.559 -0.461 1.00 71.24 C ATOM 360 O LYS A 23 8.751 1.426 -0.013 1.00 34.22 O ATOM 361 CB LYS A 23 10.354 2.511 -2.549 1.00 44.12 C ATOM 362 CG LYS A 23 11.449 3.496 -2.143 1.00 21.22 C ATOM 363 CD LYS A 23 12.009 3.206 -0.754 1.00 14.40 C ATOM 364 CE LYS A 23 12.622 1.815 -0.670 1.00 12.04 C ATOM 365 NZ LYS A 23 13.799 1.665 -1.567 1.00 55.24 N ATOM 0 H LYS A 23 9.293 4.758 -2.658 1.00 32.54 H new ATOM 0 HA LYS A 23 8.250 2.114 -2.431 1.00 43.24 H new ATOM 0 HB2 LYS A 23 10.655 1.511 -2.238 1.00 44.12 H new ATOM 0 HB3 LYS A 23 10.284 2.499 -3.637 1.00 44.12 H new ATOM 0 HG2 LYS A 23 12.258 3.457 -2.873 1.00 21.22 H new ATOM 0 HG3 LYS A 23 11.048 4.509 -2.166 1.00 21.22 H new ATOM 0 HD2 LYS A 23 12.764 3.951 -0.504 1.00 14.40 H new ATOM 0 HD3 LYS A 23 11.213 3.298 -0.015 1.00 14.40 H new ATOM 0 HE2 LYS A 23 12.923 1.614 0.358 1.00 12.04 H new ATOM 0 HE3 LYS A 23 11.870 1.072 -0.933 1.00 12.04 H new ATOM 0 HZ1 LYS A 23 14.255 0.747 -1.391 1.00 55.24 H new ATOM 0 HZ2 LYS A 23 13.488 1.713 -2.558 1.00 55.24 H new ATOM 0 HZ3 LYS A 23 14.478 2.430 -1.380 1.00 55.24 H new ATOM 379 N LYS A 24 9.040 3.632 0.313 1.00 53.14 N ATOM 380 CA LYS A 24 8.996 3.534 1.765 1.00 30.51 C ATOM 381 C LYS A 24 7.555 3.336 2.216 1.00 23.02 C ATOM 382 O LYS A 24 7.280 2.579 3.148 1.00 21.42 O ATOM 383 CB LYS A 24 9.589 4.793 2.403 1.00 24.15 C ATOM 384 CG LYS A 24 9.856 4.666 3.897 1.00 1.44 C ATOM 385 CD LYS A 24 10.578 5.890 4.442 1.00 72.22 C ATOM 386 CE LYS A 24 11.910 6.102 3.737 1.00 24.03 C ATOM 387 NZ LYS A 24 12.626 7.304 4.236 1.00 54.14 N ATOM 0 H LYS A 24 9.172 4.579 -0.042 1.00 53.14 H new ATOM 0 HA LYS A 24 9.591 2.679 2.085 1.00 30.51 H new ATOM 0 HB2 LYS A 24 10.523 5.038 1.897 1.00 24.15 H new ATOM 0 HB3 LYS A 24 8.908 5.627 2.236 1.00 24.15 H new ATOM 0 HG2 LYS A 24 8.912 4.534 4.426 1.00 1.44 H new ATOM 0 HG3 LYS A 24 10.455 3.775 4.086 1.00 1.44 H new ATOM 0 HD2 LYS A 24 9.951 6.772 4.314 1.00 72.22 H new ATOM 0 HD3 LYS A 24 10.745 5.770 5.512 1.00 72.22 H new ATOM 0 HE2 LYS A 24 12.538 5.222 3.879 1.00 24.03 H new ATOM 0 HE3 LYS A 24 11.740 6.202 2.665 1.00 24.03 H new ATOM 0 HZ1 LYS A 24 13.527 7.408 3.727 1.00 54.14 H new ATOM 0 HZ2 LYS A 24 12.040 8.148 4.077 1.00 54.14 H new ATOM 0 HZ3 LYS A 24 12.813 7.199 5.254 1.00 54.14 H new ATOM 401 N VAL A 25 6.640 4.016 1.531 1.00 24.32 N ATOM 402 CA VAL A 25 5.217 3.841 1.775 1.00 41.52 C ATOM 403 C VAL A 25 4.802 2.420 1.408 1.00 61.11 C ATOM 404 O VAL A 25 4.051 1.780 2.137 1.00 11.11 O ATOM 405 CB VAL A 25 4.368 4.852 0.968 1.00 3.30 C ATOM 406 CG1 VAL A 25 2.888 4.694 1.284 1.00 51.53 C ATOM 407 CG2 VAL A 25 4.823 6.278 1.244 1.00 51.54 C ATOM 0 H VAL A 25 6.862 4.694 0.802 1.00 24.32 H new ATOM 0 HA VAL A 25 5.037 4.021 2.835 1.00 41.52 H new ATOM 0 HB VAL A 25 4.514 4.643 -0.092 1.00 3.30 H new ATOM 0 HG11 VAL A 25 2.313 5.416 0.704 1.00 51.53 H new ATOM 0 HG12 VAL A 25 2.567 3.684 1.028 1.00 51.53 H new ATOM 0 HG13 VAL A 25 2.722 4.868 2.347 1.00 51.53 H new ATOM 0 HG21 VAL A 25 4.213 6.973 0.667 1.00 51.54 H new ATOM 0 HG22 VAL A 25 4.714 6.496 2.306 1.00 51.54 H new ATOM 0 HG23 VAL A 25 5.869 6.388 0.957 1.00 51.54 H new ATOM 417 N ARG A 26 5.329 1.928 0.286 1.00 13.30 N ATOM 418 CA ARG A 26 5.051 0.564 -0.162 1.00 30.32 C ATOM 419 C ARG A 26 5.447 -0.448 0.908 1.00 71.40 C ATOM 420 O ARG A 26 4.636 -1.277 1.317 1.00 25.13 O ATOM 421 CB ARG A 26 5.803 0.246 -1.459 1.00 60.41 C ATOM 422 CG ARG A 26 5.565 -1.174 -1.949 1.00 73.01 C ATOM 423 CD ARG A 26 6.552 -1.574 -3.029 1.00 43.11 C ATOM 424 NE ARG A 26 6.416 -0.771 -4.241 1.00 23.34 N ATOM 425 CZ ARG A 26 7.312 -0.762 -5.226 1.00 34.25 C ATOM 426 NH1 ARG A 26 8.409 -1.508 -5.141 1.00 14.11 N ATOM 427 NH2 ARG A 26 7.103 -0.010 -6.298 1.00 3.25 N ATOM 0 H ARG A 26 5.950 2.454 -0.329 1.00 13.30 H new ATOM 0 HA ARG A 26 3.979 0.494 -0.346 1.00 30.32 H new ATOM 0 HB2 ARG A 26 5.495 0.948 -2.233 1.00 60.41 H new ATOM 0 HB3 ARG A 26 6.871 0.396 -1.300 1.00 60.41 H new ATOM 0 HG2 ARG A 26 5.645 -1.865 -1.110 1.00 73.01 H new ATOM 0 HG3 ARG A 26 4.550 -1.259 -2.336 1.00 73.01 H new ATOM 0 HD2 ARG A 26 7.567 -1.474 -2.644 1.00 43.11 H new ATOM 0 HD3 ARG A 26 6.407 -2.626 -3.276 1.00 43.11 H new ATOM 0 HE ARG A 26 5.588 -0.184 -4.339 1.00 23.34 H new ATOM 0 HH11 ARG A 26 8.567 -2.091 -4.319 1.00 14.11 H new ATOM 0 HH12 ARG A 26 9.093 -1.498 -5.898 1.00 14.11 H new ATOM 0 HH21 ARG A 26 6.259 0.558 -6.366 1.00 3.25 H new ATOM 0 HH22 ARG A 26 7.787 0.000 -7.055 1.00 3.25 H new ATOM 441 N LYS A 27 6.692 -0.358 1.368 1.00 61.31 N ATOM 442 CA LYS A 27 7.209 -1.281 2.375 1.00 1.31 C ATOM 443 C LYS A 27 6.367 -1.220 3.647 1.00 72.32 C ATOM 444 O LYS A 27 6.203 -2.220 4.353 1.00 22.44 O ATOM 445 CB LYS A 27 8.670 -0.953 2.696 1.00 34.32 C ATOM 446 CG LYS A 27 9.306 -1.915 3.688 1.00 1.21 C ATOM 447 CD LYS A 27 10.738 -1.524 4.013 1.00 55.52 C ATOM 448 CE LYS A 27 11.350 -2.476 5.026 1.00 4.05 C ATOM 449 NZ LYS A 27 12.721 -2.065 5.421 1.00 20.32 N ATOM 0 H LYS A 27 7.363 0.346 1.059 1.00 61.31 H new ATOM 0 HA LYS A 27 7.154 -2.292 1.972 1.00 1.31 H new ATOM 0 HB2 LYS A 27 9.247 -0.963 1.772 1.00 34.32 H new ATOM 0 HB3 LYS A 27 8.727 0.059 3.097 1.00 34.32 H new ATOM 0 HG2 LYS A 27 8.717 -1.934 4.605 1.00 1.21 H new ATOM 0 HG3 LYS A 27 9.289 -2.925 3.278 1.00 1.21 H new ATOM 0 HD2 LYS A 27 11.335 -1.527 3.101 1.00 55.52 H new ATOM 0 HD3 LYS A 27 10.760 -0.507 4.406 1.00 55.52 H new ATOM 0 HE2 LYS A 27 10.716 -2.519 5.911 1.00 4.05 H new ATOM 0 HE3 LYS A 27 11.380 -3.481 4.606 1.00 4.05 H new ATOM 0 HZ1 LYS A 27 13.101 -2.742 6.113 1.00 20.32 H new ATOM 0 HZ2 LYS A 27 13.334 -2.048 4.581 1.00 20.32 H new ATOM 0 HZ3 LYS A 27 12.690 -1.116 5.846 1.00 20.32 H new ATOM 463 N ASN A 28 5.832 -0.039 3.929 1.00 61.33 N ATOM 464 CA ASN A 28 4.974 0.161 5.090 1.00 33.31 C ATOM 465 C ASN A 28 3.678 -0.629 4.917 1.00 53.25 C ATOM 466 O ASN A 28 3.253 -1.354 5.818 1.00 35.15 O ATOM 467 CB ASN A 28 4.673 1.655 5.268 1.00 63.30 C ATOM 468 CG ASN A 28 4.364 2.042 6.704 1.00 31.00 C ATOM 469 OD1 ASN A 28 3.843 1.246 7.486 1.00 3.34 O ATOM 470 ND2 ASN A 28 4.685 3.280 7.058 1.00 14.43 N ATOM 0 H ASN A 28 5.978 0.799 3.366 1.00 61.33 H new ATOM 0 HA ASN A 28 5.486 -0.198 5.983 1.00 33.31 H new ATOM 0 HB2 ASN A 28 5.528 2.234 4.920 1.00 63.30 H new ATOM 0 HB3 ASN A 28 3.826 1.925 4.637 1.00 63.30 H new ATOM 0 HD21 ASN A 28 4.501 3.603 8.008 1.00 14.43 H new ATOM 0 HD22 ASN A 28 5.115 3.909 6.380 1.00 14.43 H new ATOM 477 N THR A 29 3.069 -0.508 3.741 1.00 20.41 N ATOM 478 CA THR A 29 1.851 -1.245 3.426 1.00 70.21 C ATOM 479 C THR A 29 2.100 -2.746 3.335 1.00 60.44 C ATOM 480 O THR A 29 1.247 -3.541 3.732 1.00 51.32 O ATOM 481 CB THR A 29 1.237 -0.777 2.103 1.00 53.04 C ATOM 482 OG1 THR A 29 2.232 -0.137 1.305 1.00 14.12 O ATOM 483 CG2 THR A 29 0.075 0.168 2.329 1.00 75.11 C ATOM 0 H THR A 29 3.401 0.096 2.989 1.00 20.41 H new ATOM 0 HA THR A 29 1.159 -1.044 4.244 1.00 70.21 H new ATOM 0 HB THR A 29 0.857 -1.656 1.583 1.00 53.04 H new ATOM 0 HG1 THR A 29 2.161 -0.452 0.380 1.00 14.12 H new ATOM 0 HG21 THR A 29 -0.334 0.478 1.367 1.00 75.11 H new ATOM 0 HG22 THR A 29 -0.699 -0.338 2.906 1.00 75.11 H new ATOM 0 HG23 THR A 29 0.420 1.045 2.876 1.00 75.11 H new ATOM 491 N ASP A 30 3.263 -3.133 2.808 1.00 52.42 N ATOM 492 CA ASP A 30 3.623 -4.546 2.710 1.00 12.21 C ATOM 493 C ASP A 30 3.534 -5.199 4.077 1.00 24.23 C ATOM 494 O ASP A 30 2.986 -6.290 4.228 1.00 21.51 O ATOM 495 CB ASP A 30 5.044 -4.738 2.166 1.00 33.24 C ATOM 496 CG ASP A 30 5.194 -4.361 0.708 1.00 2.00 C ATOM 497 OD1 ASP A 30 4.420 -4.869 -0.130 1.00 70.23 O ATOM 498 OD2 ASP A 30 6.118 -3.584 0.392 1.00 65.31 O ATOM 0 H ASP A 30 3.967 -2.491 2.445 1.00 52.42 H new ATOM 0 HA ASP A 30 2.921 -5.011 2.018 1.00 12.21 H new ATOM 0 HB2 ASP A 30 5.735 -4.139 2.760 1.00 33.24 H new ATOM 0 HB3 ASP A 30 5.335 -5.781 2.294 1.00 33.24 H new ATOM 503 N ASN A 31 4.063 -4.511 5.075 1.00 11.51 N ATOM 504 CA ASN A 31 4.040 -5.008 6.439 1.00 12.54 C ATOM 505 C ASN A 31 2.665 -4.832 7.062 1.00 2.43 C ATOM 506 O ASN A 31 2.283 -5.595 7.945 1.00 13.14 O ATOM 507 CB ASN A 31 5.102 -4.312 7.292 1.00 41.43 C ATOM 508 CG ASN A 31 6.491 -4.859 7.036 1.00 31.43 C ATOM 509 OD1 ASN A 31 6.925 -5.813 7.685 1.00 33.23 O ATOM 510 ND2 ASN A 31 7.204 -4.261 6.094 1.00 51.12 N ATOM 0 H ASN A 31 4.515 -3.603 4.965 1.00 11.51 H new ATOM 0 HA ASN A 31 4.267 -6.074 6.406 1.00 12.54 H new ATOM 0 HB2 ASN A 31 5.090 -3.242 7.082 1.00 41.43 H new ATOM 0 HB3 ASN A 31 4.855 -4.433 8.347 1.00 41.43 H new ATOM 0 HD21 ASN A 31 8.147 -4.587 5.884 1.00 51.12 H new ATOM 0 HD22 ASN A 31 6.810 -3.474 5.578 1.00 51.12 H new ATOM 517 N TYR A 32 1.910 -3.842 6.592 1.00 1.12 N ATOM 518 CA TYR A 32 0.569 -3.609 7.115 1.00 65.41 C ATOM 519 C TYR A 32 -0.354 -4.745 6.695 1.00 11.25 C ATOM 520 O TYR A 32 -1.051 -5.333 7.522 1.00 43.52 O ATOM 521 CB TYR A 32 0.020 -2.264 6.626 1.00 23.50 C ATOM 522 CG TYR A 32 -1.365 -1.944 7.148 1.00 35.04 C ATOM 523 CD1 TYR A 32 -1.541 -1.392 8.410 1.00 53.24 C ATOM 524 CD2 TYR A 32 -2.495 -2.190 6.377 1.00 10.04 C ATOM 525 CE1 TYR A 32 -2.803 -1.097 8.890 1.00 15.14 C ATOM 526 CE2 TYR A 32 -3.760 -1.897 6.850 1.00 53.33 C ATOM 527 CZ TYR A 32 -3.909 -1.350 8.107 1.00 61.13 C ATOM 528 OH TYR A 32 -5.165 -1.060 8.585 1.00 22.44 O ATOM 0 H TYR A 32 2.201 -3.196 5.858 1.00 1.12 H new ATOM 0 HA TYR A 32 0.620 -3.577 8.203 1.00 65.41 H new ATOM 0 HB2 TYR A 32 0.704 -1.471 6.928 1.00 23.50 H new ATOM 0 HB3 TYR A 32 -0.004 -2.266 5.536 1.00 23.50 H new ATOM 0 HD1 TYR A 32 -0.678 -1.190 9.026 1.00 53.24 H new ATOM 0 HD2 TYR A 32 -2.383 -2.617 5.392 1.00 10.04 H new ATOM 0 HE1 TYR A 32 -2.922 -0.670 9.875 1.00 15.14 H new ATOM 0 HE2 TYR A 32 -4.628 -2.095 6.238 1.00 53.33 H new ATOM 0 HH TYR A 32 -5.835 -1.297 7.910 1.00 22.44 H new ATOM 538 N ALA A 33 -0.331 -5.064 5.407 1.00 4.35 N ATOM 539 CA ALA A 33 -1.131 -6.153 4.871 1.00 3.11 C ATOM 540 C ALA A 33 -0.675 -7.486 5.455 1.00 51.45 C ATOM 541 O ALA A 33 -1.492 -8.311 5.861 1.00 53.54 O ATOM 542 CB ALA A 33 -1.045 -6.169 3.352 1.00 21.51 C ATOM 0 H ALA A 33 0.237 -4.579 4.712 1.00 4.35 H new ATOM 0 HA ALA A 33 -2.172 -5.997 5.154 1.00 3.11 H new ATOM 0 HB1 ALA A 33 -1.648 -6.989 2.962 1.00 21.51 H new ATOM 0 HB2 ALA A 33 -1.418 -5.224 2.956 1.00 21.51 H new ATOM 0 HB3 ALA A 33 -0.007 -6.305 3.048 1.00 21.51 H new ATOM 548 N ARG A 34 0.637 -7.667 5.523 1.00 74.13 N ATOM 549 CA ARG A 34 1.234 -8.863 6.104 1.00 61.51 C ATOM 550 C ARG A 34 0.779 -9.056 7.550 1.00 11.42 C ATOM 551 O ARG A 34 0.523 -10.180 7.987 1.00 2.30 O ATOM 552 CB ARG A 34 2.759 -8.747 6.050 1.00 2.12 C ATOM 553 CG ARG A 34 3.503 -9.897 6.704 1.00 23.11 C ATOM 554 CD ARG A 34 4.995 -9.617 6.739 1.00 35.43 C ATOM 555 NE ARG A 34 5.745 -10.678 7.408 1.00 41.12 N ATOM 556 CZ ARG A 34 6.951 -10.504 7.953 1.00 64.33 C ATOM 557 NH1 ARG A 34 7.513 -9.299 7.967 1.00 20.41 N ATOM 558 NH2 ARG A 34 7.589 -11.532 8.495 1.00 21.25 N ATOM 0 H ARG A 34 1.317 -6.990 5.178 1.00 74.13 H new ATOM 0 HA ARG A 34 0.909 -9.729 5.528 1.00 61.51 H new ATOM 0 HB2 ARG A 34 3.068 -8.677 5.007 1.00 2.12 H new ATOM 0 HB3 ARG A 34 3.057 -7.817 6.534 1.00 2.12 H new ATOM 0 HG2 ARG A 34 3.132 -10.048 7.718 1.00 23.11 H new ATOM 0 HG3 ARG A 34 3.313 -10.819 6.155 1.00 23.11 H new ATOM 0 HD2 ARG A 34 5.364 -9.502 5.720 1.00 35.43 H new ATOM 0 HD3 ARG A 34 5.173 -8.671 7.251 1.00 35.43 H new ATOM 0 HE ARG A 34 5.323 -11.605 7.462 1.00 41.12 H new ATOM 0 HH11 ARG A 34 7.022 -8.503 7.560 1.00 20.41 H new ATOM 0 HH12 ARG A 34 8.435 -9.171 8.385 1.00 20.41 H new ATOM 0 HH21 ARG A 34 7.158 -12.457 8.496 1.00 21.25 H new ATOM 0 HH22 ARG A 34 8.511 -11.398 8.911 1.00 21.25 H new ATOM 572 N GLU A 35 0.674 -7.952 8.282 1.00 70.35 N ATOM 573 CA GLU A 35 0.313 -7.992 9.695 1.00 21.41 C ATOM 574 C GLU A 35 -1.153 -8.373 9.883 1.00 1.31 C ATOM 575 O GLU A 35 -1.483 -9.190 10.743 1.00 14.02 O ATOM 576 CB GLU A 35 0.589 -6.638 10.356 1.00 54.41 C ATOM 577 CG GLU A 35 0.344 -6.625 11.856 1.00 54.31 C ATOM 578 CD GLU A 35 0.683 -5.290 12.485 1.00 73.11 C ATOM 579 OE1 GLU A 35 1.876 -4.921 12.496 1.00 1.31 O ATOM 580 OE2 GLU A 35 -0.241 -4.603 12.973 1.00 1.13 O ATOM 0 H GLU A 35 0.835 -7.013 7.918 1.00 70.35 H new ATOM 0 HA GLU A 35 0.928 -8.755 10.172 1.00 21.41 H new ATOM 0 HB2 GLU A 35 1.624 -6.355 10.164 1.00 54.41 H new ATOM 0 HB3 GLU A 35 -0.040 -5.881 9.888 1.00 54.41 H new ATOM 0 HG2 GLU A 35 -0.702 -6.861 12.053 1.00 54.31 H new ATOM 0 HG3 GLU A 35 0.941 -7.407 12.326 1.00 54.31 H new ATOM 587 N ILE A 36 -2.034 -7.785 9.079 1.00 41.14 N ATOM 588 CA ILE A 36 -3.462 -8.062 9.197 1.00 11.24 C ATOM 589 C ILE A 36 -3.824 -9.395 8.543 1.00 75.21 C ATOM 590 O ILE A 36 -4.891 -9.950 8.799 1.00 34.14 O ATOM 591 CB ILE A 36 -4.325 -6.926 8.602 1.00 41.21 C ATOM 592 CG1 ILE A 36 -3.957 -6.660 7.141 1.00 50.41 C ATOM 593 CG2 ILE A 36 -4.167 -5.661 9.432 1.00 60.03 C ATOM 594 CD1 ILE A 36 -4.784 -5.568 6.496 1.00 31.41 C ATOM 0 H ILE A 36 -1.788 -7.120 8.346 1.00 41.14 H new ATOM 0 HA ILE A 36 -3.681 -8.125 10.263 1.00 11.24 H new ATOM 0 HB ILE A 36 -5.369 -7.239 8.630 1.00 41.21 H new ATOM 0 HG12 ILE A 36 -2.903 -6.387 7.085 1.00 50.41 H new ATOM 0 HG13 ILE A 36 -4.079 -7.581 6.571 1.00 50.41 H new ATOM 0 HG21 ILE A 36 -4.779 -4.867 9.005 1.00 60.03 H new ATOM 0 HG22 ILE A 36 -4.487 -5.855 10.456 1.00 60.03 H new ATOM 0 HG23 ILE A 36 -3.121 -5.354 9.431 1.00 60.03 H new ATOM 0 HD11 ILE A 36 -4.467 -5.435 5.462 1.00 31.41 H new ATOM 0 HD12 ILE A 36 -5.837 -5.847 6.520 1.00 31.41 H new ATOM 0 HD13 ILE A 36 -4.643 -4.635 7.041 1.00 31.41 H new ATOM 606 N GLY A 37 -2.925 -9.908 7.707 1.00 63.32 N ATOM 607 CA GLY A 37 -3.117 -11.224 7.125 1.00 0.52 C ATOM 608 C GLY A 37 -3.622 -11.178 5.696 1.00 53.22 C ATOM 609 O GLY A 37 -4.101 -12.183 5.171 1.00 45.54 O ATOM 0 H GLY A 37 -2.067 -9.435 7.423 1.00 63.32 H new ATOM 0 HA2 GLY A 37 -2.173 -11.767 7.152 1.00 0.52 H new ATOM 0 HA3 GLY A 37 -3.825 -11.784 7.736 1.00 0.52 H new ATOM 613 N GLU A 38 -3.495 -10.026 5.059 1.00 14.51 N ATOM 614 CA GLU A 38 -3.954 -9.860 3.688 1.00 20.42 C ATOM 615 C GLU A 38 -2.774 -9.949 2.725 1.00 32.13 C ATOM 616 O GLU A 38 -1.884 -9.105 2.748 1.00 33.15 O ATOM 617 CB GLU A 38 -4.663 -8.515 3.519 1.00 71.34 C ATOM 618 CG GLU A 38 -5.793 -8.289 4.510 1.00 4.31 C ATOM 619 CD GLU A 38 -6.865 -9.358 4.449 1.00 72.33 C ATOM 620 OE1 GLU A 38 -7.695 -9.323 3.516 1.00 40.44 O ATOM 621 OE2 GLU A 38 -6.899 -10.225 5.345 1.00 60.32 O ATOM 0 H GLU A 38 -3.078 -9.190 5.469 1.00 14.51 H new ATOM 0 HA GLU A 38 -4.661 -10.659 3.462 1.00 20.42 H new ATOM 0 HB2 GLU A 38 -3.932 -7.713 3.626 1.00 71.34 H new ATOM 0 HB3 GLU A 38 -5.061 -8.449 2.507 1.00 71.34 H new ATOM 0 HG2 GLU A 38 -5.381 -8.254 5.519 1.00 4.31 H new ATOM 0 HG3 GLU A 38 -6.247 -7.317 4.317 1.00 4.31 H new ATOM 628 N PRO A 39 -2.741 -10.986 1.879 1.00 30.33 N ATOM 629 CA PRO A 39 -1.659 -11.169 0.909 1.00 53.33 C ATOM 630 C PRO A 39 -1.773 -10.218 -0.279 1.00 2.54 C ATOM 631 O PRO A 39 -0.785 -9.915 -0.949 1.00 15.24 O ATOM 632 CB PRO A 39 -1.841 -12.617 0.455 1.00 50.32 C ATOM 633 CG PRO A 39 -3.296 -12.887 0.626 1.00 41.45 C ATOM 634 CD PRO A 39 -3.737 -12.073 1.814 1.00 74.00 C ATOM 0 HA PRO A 39 -0.681 -10.960 1.342 1.00 53.33 H new ATOM 0 HB2 PRO A 39 -1.533 -12.748 -0.582 1.00 50.32 H new ATOM 0 HB3 PRO A 39 -1.239 -13.299 1.055 1.00 50.32 H new ATOM 0 HG2 PRO A 39 -3.852 -12.604 -0.268 1.00 41.45 H new ATOM 0 HG3 PRO A 39 -3.478 -13.949 0.792 1.00 41.45 H new ATOM 0 HD2 PRO A 39 -4.747 -11.684 1.681 1.00 74.00 H new ATOM 0 HD3 PRO A 39 -3.742 -12.667 2.728 1.00 74.00 H new ATOM 642 N VAL A 40 -2.985 -9.744 -0.532 1.00 54.12 N ATOM 643 CA VAL A 40 -3.237 -8.856 -1.654 1.00 34.01 C ATOM 644 C VAL A 40 -3.549 -7.449 -1.159 1.00 5.41 C ATOM 645 O VAL A 40 -4.513 -7.241 -0.419 1.00 30.01 O ATOM 646 CB VAL A 40 -4.408 -9.364 -2.522 1.00 44.43 C ATOM 647 CG1 VAL A 40 -4.622 -8.461 -3.727 1.00 75.23 C ATOM 648 CG2 VAL A 40 -4.162 -10.799 -2.967 1.00 52.53 C ATOM 0 H VAL A 40 -3.810 -9.961 0.027 1.00 54.12 H new ATOM 0 HA VAL A 40 -2.335 -8.837 -2.265 1.00 34.01 H new ATOM 0 HB VAL A 40 -5.313 -9.341 -1.915 1.00 44.43 H new ATOM 0 HG11 VAL A 40 -5.452 -8.840 -4.323 1.00 75.23 H new ATOM 0 HG12 VAL A 40 -4.850 -7.450 -3.388 1.00 75.23 H new ATOM 0 HG13 VAL A 40 -3.717 -8.445 -4.335 1.00 75.23 H new ATOM 0 HG21 VAL A 40 -4.998 -11.139 -3.578 1.00 52.53 H new ATOM 0 HG22 VAL A 40 -3.243 -10.846 -3.551 1.00 52.53 H new ATOM 0 HG23 VAL A 40 -4.068 -11.441 -2.091 1.00 52.53 H new ATOM 658 N VAL A 41 -2.726 -6.492 -1.562 1.00 54.44 N ATOM 659 CA VAL A 41 -2.927 -5.103 -1.189 1.00 51.25 C ATOM 660 C VAL A 41 -3.848 -4.421 -2.193 1.00 14.50 C ATOM 661 O VAL A 41 -3.431 -4.054 -3.297 1.00 43.51 O ATOM 662 CB VAL A 41 -1.594 -4.325 -1.108 1.00 32.54 C ATOM 663 CG1 VAL A 41 -1.833 -2.897 -0.637 1.00 11.22 C ATOM 664 CG2 VAL A 41 -0.608 -5.029 -0.186 1.00 23.24 C ATOM 0 H VAL A 41 -1.909 -6.655 -2.150 1.00 54.44 H new ATOM 0 HA VAL A 41 -3.382 -5.097 -0.198 1.00 51.25 H new ATOM 0 HB VAL A 41 -1.163 -4.293 -2.109 1.00 32.54 H new ATOM 0 HG11 VAL A 41 -0.882 -2.366 -0.587 1.00 11.22 H new ATOM 0 HG12 VAL A 41 -2.495 -2.389 -1.338 1.00 11.22 H new ATOM 0 HG13 VAL A 41 -2.293 -2.912 0.351 1.00 11.22 H new ATOM 0 HG21 VAL A 41 0.322 -4.462 -0.146 1.00 23.24 H new ATOM 0 HG22 VAL A 41 -1.033 -5.100 0.815 1.00 23.24 H new ATOM 0 HG23 VAL A 41 -0.406 -6.030 -0.566 1.00 23.24 H new ATOM 674 N THR A 42 -5.109 -4.296 -1.823 1.00 42.45 N ATOM 675 CA THR A 42 -6.084 -3.625 -2.656 1.00 42.25 C ATOM 676 C THR A 42 -6.154 -2.145 -2.302 1.00 63.20 C ATOM 677 O THR A 42 -5.463 -1.688 -1.386 1.00 72.01 O ATOM 678 CB THR A 42 -7.476 -4.263 -2.488 1.00 22.11 C ATOM 679 OG1 THR A 42 -7.819 -4.316 -1.098 1.00 33.34 O ATOM 680 CG2 THR A 42 -7.503 -5.665 -3.079 1.00 42.05 C ATOM 0 H THR A 42 -5.482 -4.654 -0.944 1.00 42.45 H new ATOM 0 HA THR A 42 -5.771 -3.731 -3.695 1.00 42.25 H new ATOM 0 HB THR A 42 -8.204 -3.650 -3.020 1.00 22.11 H new ATOM 0 HG1 THR A 42 -7.655 -5.219 -0.755 1.00 33.34 H new ATOM 0 HG21 THR A 42 -8.496 -6.096 -2.949 1.00 42.05 H new ATOM 0 HG22 THR A 42 -7.265 -5.617 -4.142 1.00 42.05 H new ATOM 0 HG23 THR A 42 -6.768 -6.288 -2.571 1.00 42.05 H new ATOM 688 N ALA A 43 -6.983 -1.399 -3.023 1.00 4.22 N ATOM 689 CA ALA A 43 -7.189 0.010 -2.723 1.00 22.24 C ATOM 690 C ALA A 43 -7.828 0.165 -1.348 1.00 60.22 C ATOM 691 O ALA A 43 -7.563 1.131 -0.633 1.00 45.01 O ATOM 692 CB ALA A 43 -8.055 0.666 -3.789 1.00 40.41 C ATOM 0 H ALA A 43 -7.521 -1.746 -3.817 1.00 4.22 H new ATOM 0 HA ALA A 43 -6.220 0.509 -2.718 1.00 22.24 H new ATOM 0 HB1 ALA A 43 -8.197 1.719 -3.545 1.00 40.41 H new ATOM 0 HB2 ALA A 43 -7.565 0.581 -4.759 1.00 40.41 H new ATOM 0 HB3 ALA A 43 -9.024 0.169 -3.827 1.00 40.41 H new ATOM 698 N ASP A 44 -8.660 -0.810 -0.989 1.00 33.12 N ATOM 699 CA ASP A 44 -9.306 -0.842 0.318 1.00 64.12 C ATOM 700 C ASP A 44 -8.252 -0.903 1.413 1.00 71.31 C ATOM 701 O ASP A 44 -8.250 -0.090 2.337 1.00 64.41 O ATOM 702 CB ASP A 44 -10.226 -2.064 0.433 1.00 42.44 C ATOM 703 CG ASP A 44 -11.207 -2.175 -0.716 1.00 42.43 C ATOM 704 OD1 ASP A 44 -10.817 -2.695 -1.784 1.00 4.31 O ATOM 705 OD2 ASP A 44 -12.370 -1.754 -0.561 1.00 32.11 O ATOM 0 H ASP A 44 -8.903 -1.595 -1.593 1.00 33.12 H new ATOM 0 HA ASP A 44 -9.902 0.064 0.431 1.00 64.12 H new ATOM 0 HB2 ASP A 44 -9.618 -2.968 0.473 1.00 42.44 H new ATOM 0 HB3 ASP A 44 -10.778 -2.010 1.371 1.00 42.44 H new ATOM 710 N VAL A 45 -7.350 -1.871 1.284 1.00 2.34 N ATOM 711 CA VAL A 45 -6.263 -2.049 2.239 1.00 44.32 C ATOM 712 C VAL A 45 -5.354 -0.824 2.257 1.00 62.42 C ATOM 713 O VAL A 45 -4.977 -0.336 3.322 1.00 61.03 O ATOM 714 CB VAL A 45 -5.423 -3.306 1.909 1.00 74.41 C ATOM 715 CG1 VAL A 45 -4.298 -3.488 2.916 1.00 1.34 C ATOM 716 CG2 VAL A 45 -6.306 -4.545 1.867 1.00 71.31 C ATOM 0 H VAL A 45 -7.352 -2.548 0.521 1.00 2.34 H new ATOM 0 HA VAL A 45 -6.714 -2.179 3.223 1.00 44.32 H new ATOM 0 HB VAL A 45 -4.978 -3.165 0.924 1.00 74.41 H new ATOM 0 HG11 VAL A 45 -3.723 -4.378 2.662 1.00 1.34 H new ATOM 0 HG12 VAL A 45 -3.645 -2.615 2.894 1.00 1.34 H new ATOM 0 HG13 VAL A 45 -4.719 -3.601 3.915 1.00 1.34 H new ATOM 0 HG21 VAL A 45 -5.697 -5.418 1.633 1.00 71.31 H new ATOM 0 HG22 VAL A 45 -6.784 -4.685 2.837 1.00 71.31 H new ATOM 0 HG23 VAL A 45 -7.071 -4.421 1.100 1.00 71.31 H new ATOM 726 N PHE A 46 -5.031 -0.315 1.073 1.00 44.21 N ATOM 727 CA PHE A 46 -4.145 0.835 0.951 1.00 12.14 C ATOM 728 C PHE A 46 -4.746 2.060 1.637 1.00 23.24 C ATOM 729 O PHE A 46 -4.035 2.807 2.311 1.00 30.34 O ATOM 730 CB PHE A 46 -3.856 1.139 -0.521 1.00 51.41 C ATOM 731 CG PHE A 46 -2.760 2.149 -0.726 1.00 11.31 C ATOM 732 CD1 PHE A 46 -1.435 1.749 -0.771 1.00 13.33 C ATOM 733 CD2 PHE A 46 -3.054 3.498 -0.867 1.00 64.31 C ATOM 734 CE1 PHE A 46 -0.423 2.672 -0.954 1.00 32.21 C ATOM 735 CE2 PHE A 46 -2.046 4.425 -1.051 1.00 33.41 C ATOM 736 CZ PHE A 46 -0.729 4.012 -1.094 1.00 23.21 C ATOM 0 H PHE A 46 -5.370 -0.682 0.184 1.00 44.21 H new ATOM 0 HA PHE A 46 -3.205 0.591 1.447 1.00 12.14 H new ATOM 0 HB2 PHE A 46 -3.584 0.213 -1.027 1.00 51.41 H new ATOM 0 HB3 PHE A 46 -4.768 1.505 -0.993 1.00 51.41 H new ATOM 0 HD1 PHE A 46 -1.190 0.703 -0.662 1.00 13.33 H new ATOM 0 HD2 PHE A 46 -4.082 3.827 -0.833 1.00 64.31 H new ATOM 0 HE1 PHE A 46 0.606 2.346 -0.988 1.00 32.21 H new ATOM 0 HE2 PHE A 46 -2.288 5.472 -1.161 1.00 33.41 H new ATOM 0 HZ PHE A 46 0.060 4.735 -1.237 1.00 23.21 H new ATOM 746 N ARG A 47 -6.053 2.268 1.470 1.00 23.54 N ATOM 747 CA ARG A 47 -6.730 3.376 2.137 1.00 70.22 C ATOM 748 C ARG A 47 -6.634 3.224 3.649 1.00 35.31 C ATOM 749 O ARG A 47 -6.242 4.157 4.350 1.00 71.32 O ATOM 750 CB ARG A 47 -8.205 3.481 1.732 1.00 21.21 C ATOM 751 CG ARG A 47 -8.954 4.501 2.577 1.00 2.34 C ATOM 752 CD ARG A 47 -10.423 4.620 2.215 1.00 31.13 C ATOM 753 NE ARG A 47 -11.133 5.429 3.207 1.00 32.42 N ATOM 754 CZ ARG A 47 -11.999 6.400 2.924 1.00 21.31 C ATOM 755 NH1 ARG A 47 -12.307 6.691 1.665 1.00 1.12 N ATOM 756 NH2 ARG A 47 -12.555 7.082 3.916 1.00 14.35 N ATOM 0 H ARG A 47 -6.656 1.690 0.885 1.00 23.54 H new ATOM 0 HA ARG A 47 -6.227 4.290 1.822 1.00 70.22 H new ATOM 0 HB2 ARG A 47 -8.274 3.760 0.681 1.00 21.21 H new ATOM 0 HB3 ARG A 47 -8.680 2.505 1.835 1.00 21.21 H new ATOM 0 HG2 ARG A 47 -8.867 4.225 3.628 1.00 2.34 H new ATOM 0 HG3 ARG A 47 -8.479 5.475 2.463 1.00 2.34 H new ATOM 0 HD2 ARG A 47 -10.525 5.072 1.228 1.00 31.13 H new ATOM 0 HD3 ARG A 47 -10.871 3.628 2.159 1.00 31.13 H new ATOM 0 HE ARG A 47 -10.950 5.234 4.191 1.00 32.42 H new ATOM 0 HH11 ARG A 47 -11.879 6.168 0.901 1.00 1.12 H new ATOM 0 HH12 ARG A 47 -12.972 7.437 1.462 1.00 1.12 H new ATOM 0 HH21 ARG A 47 -12.318 6.860 4.883 1.00 14.35 H new ATOM 0 HH22 ARG A 47 -13.220 7.828 3.712 1.00 14.35 H new ATOM 770 N LYS A 48 -6.988 2.040 4.139 1.00 13.23 N ATOM 771 CA LYS A 48 -6.947 1.766 5.567 1.00 41.11 C ATOM 772 C LYS A 48 -5.545 1.993 6.109 1.00 54.41 C ATOM 773 O LYS A 48 -5.375 2.564 7.179 1.00 2.05 O ATOM 774 CB LYS A 48 -7.396 0.332 5.858 1.00 34.42 C ATOM 775 CG LYS A 48 -8.827 0.047 5.436 1.00 33.22 C ATOM 776 CD LYS A 48 -9.283 -1.335 5.878 1.00 52.31 C ATOM 777 CE LYS A 48 -9.257 -1.470 7.393 1.00 11.24 C ATOM 778 NZ LYS A 48 -9.834 -2.759 7.855 1.00 41.12 N ATOM 0 H LYS A 48 -7.306 1.257 3.567 1.00 13.23 H new ATOM 0 HA LYS A 48 -7.634 2.451 6.064 1.00 41.11 H new ATOM 0 HB2 LYS A 48 -6.729 -0.360 5.344 1.00 34.42 H new ATOM 0 HB3 LYS A 48 -7.295 0.138 6.926 1.00 34.42 H new ATOM 0 HG2 LYS A 48 -9.488 0.801 5.862 1.00 33.22 H new ATOM 0 HG3 LYS A 48 -8.909 0.127 4.352 1.00 33.22 H new ATOM 0 HD2 LYS A 48 -10.293 -1.521 5.512 1.00 52.31 H new ATOM 0 HD3 LYS A 48 -8.638 -2.092 5.433 1.00 52.31 H new ATOM 0 HE2 LYS A 48 -8.229 -1.388 7.745 1.00 11.24 H new ATOM 0 HE3 LYS A 48 -9.813 -0.645 7.839 1.00 11.24 H new ATOM 0 HZ1 LYS A 48 -9.794 -2.805 8.893 1.00 41.12 H new ATOM 0 HZ2 LYS A 48 -10.824 -2.828 7.543 1.00 41.12 H new ATOM 0 HZ3 LYS A 48 -9.288 -3.548 7.453 1.00 41.12 H new ATOM 792 N ALA A 49 -4.546 1.564 5.348 1.00 31.22 N ATOM 793 CA ALA A 49 -3.156 1.696 5.758 1.00 4.00 C ATOM 794 C ALA A 49 -2.743 3.156 5.896 1.00 55.12 C ATOM 795 O ALA A 49 -2.287 3.573 6.960 1.00 5.02 O ATOM 796 CB ALA A 49 -2.245 0.987 4.771 1.00 50.01 C ATOM 0 H ALA A 49 -4.675 1.120 4.439 1.00 31.22 H new ATOM 0 HA ALA A 49 -3.058 1.229 6.738 1.00 4.00 H new ATOM 0 HB1 ALA A 49 -1.208 1.094 5.091 1.00 50.01 H new ATOM 0 HB2 ALA A 49 -2.505 -0.071 4.731 1.00 50.01 H new ATOM 0 HB3 ALA A 49 -2.367 1.428 3.782 1.00 50.01 H new