USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 411 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 Set 1.1: A 39 HIS :FLIP no HE2:sc= -0.775 X(o=-1,f=-0.77) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc= 0 X(o=-1.3,f=-0.77) USER MOD Set 2.1: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 54 THR OG1 : rot -170:sc= -0.866 USER MOD Set 3.1: A 11 ASN : amide:sc= -2.44 K(o=-2.3,f=-4.2!) USER MOD Set 3.2: A 28 SER OG : rot 37:sc= 0.179 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 120:sc= -0.33 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.213 F(o=-1.2,f=-0.21) USER MOD Single : A 12 THR OG1 : rot -76:sc= 1.17 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -52:sc= 1.93 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -6.24 K(o=-6.2,f=-8!) USER MOD Single : A 22 HIS : no HD1:sc= -0.345 X(o=-0.35,f=-0.02) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.29 F(o=-1.1,f=-0.29) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.214 F(o=-1.8!,f=-0.21) USER MOD Single : A 47 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.018) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.507 K(o=0.51,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.204 -1.489 -0.475 1.00 3.23 N ATOM 2 CA LYS A 1 3.581 -1.440 0.003 1.00 61.21 C ATOM 3 C LYS A 1 4.412 -2.559 -0.618 1.00 10.24 C ATOM 4 O LYS A 1 4.850 -3.478 0.075 1.00 52.21 O ATOM 5 CB LYS A 1 3.617 -1.550 1.529 1.00 45.11 C ATOM 6 CG LYS A 1 3.288 -0.249 2.240 1.00 4.22 C ATOM 7 CD LYS A 1 4.364 0.800 2.011 1.00 71.35 C ATOM 8 CE LYS A 1 4.332 1.876 3.085 1.00 74.20 C ATOM 9 NZ LYS A 1 4.926 3.155 2.607 1.00 23.21 N ATOM 0 H1 LYS A 1 1.658 -0.719 -0.039 1.00 3.23 H new ATOM 0 H2 LYS A 1 2.191 -1.380 -1.509 1.00 3.23 H new ATOM 0 H3 LYS A 1 1.780 -2.403 -0.218 1.00 3.23 H new ATOM 0 HA LYS A 1 4.010 -0.484 -0.296 1.00 61.21 H new ATOM 0 HB2 LYS A 1 2.910 -2.317 1.846 1.00 45.11 H new ATOM 0 HB3 LYS A 1 4.608 -1.883 1.838 1.00 45.11 H new ATOM 0 HG2 LYS A 1 2.329 0.128 1.885 1.00 4.22 H new ATOM 0 HG3 LYS A 1 3.181 -0.434 3.309 1.00 4.22 H new ATOM 0 HD2 LYS A 1 5.344 0.322 2.003 1.00 71.35 H new ATOM 0 HD3 LYS A 1 4.224 1.258 1.032 1.00 71.35 H new ATOM 0 HE2 LYS A 1 3.302 2.048 3.396 1.00 74.20 H new ATOM 0 HE3 LYS A 1 4.876 1.529 3.963 1.00 74.20 H new ATOM 0 HZ1 LYS A 1 4.885 3.863 3.368 1.00 23.21 H new ATOM 0 HZ2 LYS A 1 5.917 2.997 2.334 1.00 23.21 H new ATOM 0 HZ3 LYS A 1 4.391 3.500 1.784 1.00 23.21 H new ATOM 23 N PHE A 2 4.627 -2.474 -1.926 1.00 74.13 N ATOM 24 CA PHE A 2 5.406 -3.479 -2.640 1.00 32.21 C ATOM 25 C PHE A 2 6.816 -2.971 -2.927 1.00 32.41 C ATOM 26 O PHE A 2 7.640 -3.685 -3.497 1.00 42.42 O ATOM 27 CB PHE A 2 4.712 -3.858 -3.950 1.00 34.02 C ATOM 28 CG PHE A 2 5.019 -2.922 -5.084 1.00 23.43 C ATOM 29 CD1 PHE A 2 4.153 -1.888 -5.401 1.00 22.43 C ATOM 30 CD2 PHE A 2 6.174 -3.077 -5.833 1.00 64.30 C ATOM 31 CE1 PHE A 2 4.433 -1.025 -6.443 1.00 65.44 C ATOM 32 CE2 PHE A 2 6.460 -2.217 -6.876 1.00 62.24 C ATOM 33 CZ PHE A 2 5.588 -1.191 -7.183 1.00 1.22 C ATOM 0 H PHE A 2 4.273 -1.719 -2.514 1.00 74.13 H new ATOM 0 HA PHE A 2 5.479 -4.363 -2.007 1.00 32.21 H new ATOM 0 HB2 PHE A 2 5.011 -4.868 -4.232 1.00 34.02 H new ATOM 0 HB3 PHE A 2 3.634 -3.879 -3.788 1.00 34.02 H new ATOM 0 HD1 PHE A 2 3.248 -1.755 -4.827 1.00 22.43 H new ATOM 0 HD2 PHE A 2 6.859 -3.879 -5.599 1.00 64.30 H new ATOM 0 HE1 PHE A 2 3.750 -0.222 -6.679 1.00 65.44 H new ATOM 0 HE2 PHE A 2 7.365 -2.347 -7.451 1.00 62.24 H new ATOM 0 HZ PHE A 2 5.808 -0.520 -8.000 1.00 1.22 H new ATOM 43 N GLY A 3 7.085 -1.732 -2.527 1.00 61.12 N ATOM 44 CA GLY A 3 8.395 -1.149 -2.750 1.00 41.24 C ATOM 45 C GLY A 3 9.497 -2.190 -2.775 1.00 54.20 C ATOM 46 O GLY A 3 9.536 -3.082 -1.929 1.00 3.01 O ATOM 0 H GLY A 3 6.419 -1.122 -2.053 1.00 61.12 H new ATOM 0 HA2 GLY A 3 8.391 -0.606 -3.695 1.00 41.24 H new ATOM 0 HA3 GLY A 3 8.604 -0.422 -1.965 1.00 41.24 H new ATOM 50 N GLY A 4 10.394 -2.077 -3.750 1.00 31.11 N ATOM 51 CA GLY A 4 11.488 -3.024 -3.864 1.00 51.33 C ATOM 52 C GLY A 4 12.845 -2.351 -3.804 1.00 61.25 C ATOM 53 O GLY A 4 12.935 -1.134 -3.648 1.00 72.12 O ATOM 0 H GLY A 4 10.383 -1.347 -4.462 1.00 31.11 H new ATOM 0 HA2 GLY A 4 11.414 -3.758 -3.062 1.00 51.33 H new ATOM 0 HA3 GLY A 4 11.397 -3.568 -4.804 1.00 51.33 H new ATOM 57 N GLU A 5 13.904 -3.146 -3.928 1.00 34.04 N ATOM 58 CA GLU A 5 15.263 -2.619 -3.884 1.00 34.31 C ATOM 59 C GLU A 5 15.945 -2.760 -5.242 1.00 34.12 C ATOM 60 O GLU A 5 15.612 -3.648 -6.028 1.00 14.25 O ATOM 61 CB GLU A 5 16.080 -3.344 -2.813 1.00 21.23 C ATOM 62 CG GLU A 5 15.371 -3.449 -1.473 1.00 72.41 C ATOM 63 CD GLU A 5 16.298 -3.884 -0.355 1.00 32.33 C ATOM 64 OE1 GLU A 5 17.520 -3.969 -0.597 1.00 61.34 O ATOM 65 OE2 GLU A 5 15.802 -4.140 0.762 1.00 12.23 O ATOM 0 H GLU A 5 13.847 -4.156 -4.060 1.00 34.04 H new ATOM 0 HA GLU A 5 15.207 -1.560 -3.633 1.00 34.31 H new ATOM 0 HB2 GLU A 5 16.319 -4.347 -3.167 1.00 21.23 H new ATOM 0 HB3 GLU A 5 17.026 -2.821 -2.674 1.00 21.23 H new ATOM 0 HG2 GLU A 5 14.933 -2.483 -1.221 1.00 72.41 H new ATOM 0 HG3 GLU A 5 14.549 -4.160 -1.556 1.00 72.41 H new ATOM 72 N CYS A 6 16.901 -1.878 -5.511 1.00 53.43 N ATOM 73 CA CYS A 6 17.630 -1.901 -6.774 1.00 11.05 C ATOM 74 C CYS A 6 19.126 -2.082 -6.534 1.00 41.01 C ATOM 75 O CYS A 6 19.686 -1.525 -5.590 1.00 41.31 O ATOM 76 CB CYS A 6 17.380 -0.610 -7.555 1.00 51.31 C ATOM 77 SG CYS A 6 18.038 -0.629 -9.254 1.00 22.25 S ATOM 0 H CYS A 6 17.189 -1.138 -4.871 1.00 53.43 H new ATOM 0 HA CYS A 6 17.268 -2.747 -7.359 1.00 11.05 H new ATOM 0 HB2 CYS A 6 16.307 -0.424 -7.595 1.00 51.31 H new ATOM 0 HB3 CYS A 6 17.828 0.223 -7.013 1.00 51.31 H new ATOM 82 N SER A 7 19.767 -2.865 -7.396 1.00 3.20 N ATOM 83 CA SER A 7 21.198 -3.122 -7.277 1.00 34.53 C ATOM 84 C SER A 7 21.994 -2.203 -8.197 1.00 51.43 C ATOM 85 O SER A 7 21.485 -1.732 -9.216 1.00 21.13 O ATOM 86 CB SER A 7 21.503 -4.584 -7.609 1.00 23.21 C ATOM 87 OG SER A 7 22.898 -4.834 -7.575 1.00 32.12 O ATOM 0 H SER A 7 19.319 -3.332 -8.184 1.00 3.20 H new ATOM 0 HA SER A 7 21.494 -2.920 -6.248 1.00 34.53 H new ATOM 0 HB2 SER A 7 20.996 -5.235 -6.897 1.00 23.21 H new ATOM 0 HB3 SER A 7 21.111 -4.825 -8.597 1.00 23.21 H new ATOM 0 HG SER A 7 23.091 -5.519 -6.902 1.00 32.12 H new ATOM 93 N LEU A 8 23.246 -1.950 -7.832 1.00 31.40 N ATOM 94 CA LEU A 8 24.115 -1.087 -8.624 1.00 52.30 C ATOM 95 C LEU A 8 24.709 -1.848 -9.805 1.00 54.52 C ATOM 96 O LEU A 8 24.574 -1.432 -10.956 1.00 43.14 O ATOM 97 CB LEU A 8 25.236 -0.521 -7.752 1.00 5.54 C ATOM 98 CG LEU A 8 26.370 0.190 -8.493 1.00 34.13 C ATOM 99 CD1 LEU A 8 25.822 0.993 -9.662 1.00 74.12 C ATOM 100 CD2 LEU A 8 27.146 1.090 -7.543 1.00 23.02 C ATOM 0 H LEU A 8 23.682 -2.330 -6.992 1.00 31.40 H new ATOM 0 HA LEU A 8 23.514 -0.265 -9.011 1.00 52.30 H new ATOM 0 HB2 LEU A 8 24.798 0.180 -7.042 1.00 5.54 H new ATOM 0 HB3 LEU A 8 25.665 -1.338 -7.171 1.00 5.54 H new ATOM 0 HG LEU A 8 27.052 -0.565 -8.885 1.00 34.13 H new ATOM 0 HD11 LEU A 8 26.643 1.492 -10.177 1.00 74.12 H new ATOM 0 HD12 LEU A 8 25.311 0.324 -10.355 1.00 74.12 H new ATOM 0 HD13 LEU A 8 25.118 1.739 -9.293 1.00 74.12 H new ATOM 0 HD21 LEU A 8 27.949 1.588 -8.087 1.00 23.02 H new ATOM 0 HD22 LEU A 8 26.475 1.839 -7.121 1.00 23.02 H new ATOM 0 HD23 LEU A 8 27.571 0.490 -6.739 1.00 23.02 H new ATOM 112 N LYS A 9 25.364 -2.966 -9.513 1.00 1.32 N ATOM 113 CA LYS A 9 25.976 -3.788 -10.550 1.00 11.11 C ATOM 114 C LYS A 9 24.992 -4.832 -11.068 1.00 31.15 C ATOM 115 O LYS A 9 24.973 -5.146 -12.258 1.00 44.22 O ATOM 116 CB LYS A 9 27.230 -4.478 -10.009 1.00 2.23 C ATOM 117 CG LYS A 9 27.022 -5.148 -8.662 1.00 24.32 C ATOM 118 CD LYS A 9 27.545 -4.288 -7.524 1.00 11.42 C ATOM 119 CE LYS A 9 29.057 -4.133 -7.591 1.00 15.31 C ATOM 120 NZ LYS A 9 29.707 -4.471 -6.295 1.00 32.42 N ATOM 0 H LYS A 9 25.485 -3.324 -8.566 1.00 1.32 H new ATOM 0 HA LYS A 9 26.256 -3.136 -11.377 1.00 11.11 H new ATOM 0 HB2 LYS A 9 27.563 -5.225 -10.729 1.00 2.23 H new ATOM 0 HB3 LYS A 9 28.030 -3.743 -9.920 1.00 2.23 H new ATOM 0 HG2 LYS A 9 25.960 -5.344 -8.512 1.00 24.32 H new ATOM 0 HG3 LYS A 9 27.529 -6.113 -8.653 1.00 24.32 H new ATOM 0 HD2 LYS A 9 27.075 -3.305 -7.564 1.00 11.42 H new ATOM 0 HD3 LYS A 9 27.266 -4.736 -6.570 1.00 11.42 H new ATOM 0 HE2 LYS A 9 29.454 -4.778 -8.375 1.00 15.31 H new ATOM 0 HE3 LYS A 9 29.305 -3.108 -7.865 1.00 15.31 H new ATOM 0 HZ1 LYS A 9 30.737 -4.353 -6.382 1.00 32.42 H new ATOM 0 HZ2 LYS A 9 29.348 -3.839 -5.551 1.00 32.42 H new ATOM 0 HZ3 LYS A 9 29.492 -5.457 -6.045 1.00 32.42 H new ATOM 134 N HIS A 10 24.174 -5.366 -10.166 1.00 21.30 N ATOM 135 CA HIS A 10 23.185 -6.374 -10.533 1.00 24.02 C ATOM 136 C HIS A 10 21.832 -5.729 -10.818 1.00 23.14 C ATOM 137 O HIS A 10 20.796 -6.390 -10.767 1.00 20.15 O ATOM 138 CB HIS A 10 23.045 -7.411 -9.418 1.00 13.44 C ATOM 139 CG HIS A 10 24.323 -8.122 -9.097 1.00 31.24 C ATOM 140 ND1 HIS A 10 25.309 -7.819 -8.220 1.00 71.55 N flip ATOM 141 CD2 HIS A 10 24.706 -9.295 -9.711 1.00 60.04 C flip ATOM 142 CE1 HIS A 10 26.259 -8.805 -8.320 1.00 65.21 C flip ATOM 143 NE2 HIS A 10 25.871 -9.684 -9.226 1.00 25.12 N flip ATOM 0 H HIS A 10 24.176 -5.118 -9.177 1.00 21.30 H new ATOM 0 HA HIS A 10 23.528 -6.871 -11.440 1.00 24.02 H new ATOM 0 HB2 HIS A 10 22.678 -6.917 -8.518 1.00 13.44 H new ATOM 0 HB3 HIS A 10 22.293 -8.145 -9.708 1.00 13.44 H new ATOM 0 HD2 HIS A 10 24.141 -9.815 -10.471 1.00 60.04 H new ATOM 0 HE1 HIS A 10 27.175 -8.854 -7.750 1.00 65.21 H new ATOM 0 HE2 HIS A 10 26.384 -10.521 -9.504 1.00 25.12 H new ATOM 151 N ASN A 11 21.851 -4.434 -11.117 1.00 34.31 N ATOM 152 CA ASN A 11 20.625 -3.700 -11.408 1.00 52.15 C ATOM 153 C ASN A 11 19.435 -4.649 -11.519 1.00 43.13 C ATOM 154 O ASN A 11 19.056 -5.063 -12.616 1.00 2.44 O ATOM 155 CB ASN A 11 20.779 -2.904 -12.706 1.00 11.31 C ATOM 156 CG ASN A 11 19.642 -1.923 -12.921 1.00 63.10 C ATOM 157 OD1 ASN A 11 19.309 -1.138 -12.033 1.00 52.14 O ATOM 158 ND2 ASN A 11 19.041 -1.965 -14.104 1.00 43.34 N ATOM 0 H ASN A 11 22.701 -3.872 -11.164 1.00 34.31 H new ATOM 0 HA ASN A 11 20.441 -3.010 -10.585 1.00 52.15 H new ATOM 0 HB2 ASN A 11 21.724 -2.362 -12.686 1.00 11.31 H new ATOM 0 HB3 ASN A 11 20.824 -3.594 -13.549 1.00 11.31 H new ATOM 0 HD21 ASN A 11 18.269 -1.330 -14.307 1.00 43.34 H new ATOM 0 HD22 ASN A 11 19.351 -2.633 -14.810 1.00 43.34 H new ATOM 165 N THR A 12 18.849 -4.990 -10.376 1.00 30.30 N ATOM 166 CA THR A 12 17.703 -5.890 -10.344 1.00 22.43 C ATOM 167 C THR A 12 16.571 -5.309 -9.505 1.00 73.01 C ATOM 168 O THR A 12 16.779 -4.387 -8.716 1.00 30.12 O ATOM 169 CB THR A 12 18.089 -7.271 -9.779 1.00 12.44 C ATOM 170 OG1 THR A 12 19.133 -7.129 -8.809 1.00 12.42 O ATOM 171 CG2 THR A 12 18.546 -8.202 -10.891 1.00 23.11 C ATOM 0 H THR A 12 19.149 -4.656 -9.460 1.00 30.30 H new ATOM 0 HA THR A 12 17.365 -6.008 -11.373 1.00 22.43 H new ATOM 0 HB THR A 12 17.209 -7.704 -9.304 1.00 12.44 H new ATOM 0 HG1 THR A 12 19.984 -6.966 -9.266 1.00 12.42 H new ATOM 0 HG21 THR A 12 18.813 -9.170 -10.468 1.00 23.11 H new ATOM 0 HG22 THR A 12 17.739 -8.331 -11.612 1.00 23.11 H new ATOM 0 HG23 THR A 12 19.414 -7.773 -11.391 1.00 23.11 H new ATOM 179 N CYS A 13 15.371 -5.854 -9.680 1.00 44.42 N ATOM 180 CA CYS A 13 14.205 -5.389 -8.939 1.00 73.44 C ATOM 181 C CYS A 13 13.610 -6.516 -8.099 1.00 44.00 C ATOM 182 O CYS A 13 13.285 -7.586 -8.615 1.00 25.14 O ATOM 183 CB CYS A 13 13.148 -4.844 -9.902 1.00 14.25 C ATOM 184 SG CYS A 13 13.330 -3.071 -10.279 1.00 61.12 S ATOM 0 H CYS A 13 15.181 -6.618 -10.329 1.00 44.42 H new ATOM 0 HA CYS A 13 14.525 -4.590 -8.270 1.00 73.44 H new ATOM 0 HB2 CYS A 13 13.194 -5.409 -10.833 1.00 14.25 H new ATOM 0 HB3 CYS A 13 12.160 -5.014 -9.474 1.00 14.25 H new ATOM 189 N THR A 14 13.470 -6.268 -6.800 1.00 44.34 N ATOM 190 CA THR A 14 12.916 -7.260 -5.888 1.00 5.21 C ATOM 191 C THR A 14 11.772 -6.675 -5.069 1.00 13.13 C ATOM 192 O THR A 14 11.981 -5.802 -4.226 1.00 23.54 O ATOM 193 CB THR A 14 13.993 -7.804 -4.930 1.00 35.44 C ATOM 194 OG1 THR A 14 15.243 -7.927 -5.616 1.00 61.42 O ATOM 195 CG2 THR A 14 13.582 -9.157 -4.367 1.00 52.21 C ATOM 0 H THR A 14 13.733 -5.388 -6.356 1.00 44.34 H new ATOM 0 HA THR A 14 12.538 -8.078 -6.501 1.00 5.21 H new ATOM 0 HB THR A 14 14.101 -7.101 -4.104 1.00 35.44 H new ATOM 0 HG1 THR A 14 15.922 -8.272 -4.999 1.00 61.42 H new ATOM 0 HG21 THR A 14 14.358 -9.522 -3.693 1.00 52.21 H new ATOM 0 HG22 THR A 14 12.645 -9.054 -3.820 1.00 52.21 H new ATOM 0 HG23 THR A 14 13.449 -9.866 -5.184 1.00 52.21 H new ATOM 203 N TYR A 15 10.561 -7.161 -5.321 1.00 45.32 N ATOM 204 CA TYR A 15 9.383 -6.684 -4.608 1.00 35.33 C ATOM 205 C TYR A 15 8.613 -7.847 -3.989 1.00 61.52 C ATOM 206 O TYR A 15 8.778 -9.000 -4.391 1.00 31.21 O ATOM 207 CB TYR A 15 8.471 -5.900 -5.553 1.00 33.30 C ATOM 208 CG TYR A 15 7.976 -6.712 -6.729 1.00 34.04 C ATOM 209 CD1 TYR A 15 8.721 -6.804 -7.897 1.00 65.34 C ATOM 210 CD2 TYR A 15 6.762 -7.386 -6.671 1.00 50.23 C ATOM 211 CE1 TYR A 15 8.273 -7.544 -8.974 1.00 60.24 C ATOM 212 CE2 TYR A 15 6.306 -8.129 -7.743 1.00 24.23 C ATOM 213 CZ TYR A 15 7.065 -8.205 -8.892 1.00 62.10 C ATOM 214 OH TYR A 15 6.614 -8.943 -9.962 1.00 61.41 O ATOM 0 H TYR A 15 10.370 -7.885 -6.014 1.00 45.32 H new ATOM 0 HA TYR A 15 9.717 -6.025 -3.807 1.00 35.33 H new ATOM 0 HB2 TYR A 15 7.613 -5.529 -4.992 1.00 33.30 H new ATOM 0 HB3 TYR A 15 9.010 -5.029 -5.925 1.00 33.30 H new ATOM 0 HD1 TYR A 15 9.667 -6.288 -7.965 1.00 65.34 H new ATOM 0 HD2 TYR A 15 6.165 -7.328 -5.773 1.00 50.23 H new ATOM 0 HE1 TYR A 15 8.865 -7.605 -9.875 1.00 60.24 H new ATOM 0 HE2 TYR A 15 5.361 -8.647 -7.681 1.00 24.23 H new ATOM 0 HH TYR A 15 6.630 -8.390 -10.771 1.00 61.41 H new ATOM 224 N LEU A 16 7.771 -7.537 -3.010 1.00 3.14 N ATOM 225 CA LEU A 16 6.974 -8.555 -2.334 1.00 41.03 C ATOM 226 C LEU A 16 5.488 -8.216 -2.401 1.00 63.44 C ATOM 227 O LEU A 16 5.050 -7.190 -1.882 1.00 41.31 O ATOM 228 CB LEU A 16 7.413 -8.689 -0.875 1.00 72.40 C ATOM 229 CG LEU A 16 7.202 -7.457 0.005 1.00 30.24 C ATOM 230 CD1 LEU A 16 6.017 -7.663 0.936 1.00 52.50 C ATOM 231 CD2 LEU A 16 8.461 -7.149 0.803 1.00 62.55 C ATOM 0 H LEU A 16 7.622 -6.588 -2.666 1.00 3.14 H new ATOM 0 HA LEU A 16 7.135 -9.505 -2.844 1.00 41.03 H new ATOM 0 HB2 LEU A 16 6.874 -9.525 -0.430 1.00 72.40 H new ATOM 0 HB3 LEU A 16 8.472 -8.946 -0.857 1.00 72.40 H new ATOM 0 HG LEU A 16 6.988 -6.606 -0.641 1.00 30.24 H new ATOM 0 HD11 LEU A 16 5.882 -6.776 1.555 1.00 52.50 H new ATOM 0 HD12 LEU A 16 5.117 -7.835 0.346 1.00 52.50 H new ATOM 0 HD13 LEU A 16 6.202 -8.526 1.575 1.00 52.50 H new ATOM 0 HD21 LEU A 16 8.292 -6.269 1.424 1.00 62.55 H new ATOM 0 HD22 LEU A 16 8.706 -8.000 1.439 1.00 62.55 H new ATOM 0 HD23 LEU A 16 9.288 -6.957 0.119 1.00 62.55 H new ATOM 243 N LYS A 17 4.717 -9.088 -3.043 1.00 13.53 N ATOM 244 CA LYS A 17 3.279 -8.884 -3.175 1.00 60.14 C ATOM 245 C LYS A 17 2.513 -9.755 -2.185 1.00 14.21 C ATOM 246 O LYS A 17 2.225 -10.919 -2.460 1.00 1.10 O ATOM 247 CB LYS A 17 2.828 -9.200 -4.603 1.00 42.34 C ATOM 248 CG LYS A 17 1.334 -9.037 -4.819 1.00 75.03 C ATOM 249 CD LYS A 17 0.902 -9.585 -6.169 1.00 62.03 C ATOM 250 CE LYS A 17 0.156 -10.902 -6.023 1.00 62.55 C ATOM 251 NZ LYS A 17 -0.228 -11.471 -7.345 1.00 32.41 N ATOM 0 H LYS A 17 5.064 -9.942 -3.480 1.00 13.53 H new ATOM 0 HA LYS A 17 3.064 -7.838 -2.955 1.00 60.14 H new ATOM 0 HB2 LYS A 17 3.360 -8.548 -5.296 1.00 42.34 H new ATOM 0 HB3 LYS A 17 3.112 -10.224 -4.847 1.00 42.34 H new ATOM 0 HG2 LYS A 17 0.793 -9.553 -4.026 1.00 75.03 H new ATOM 0 HG3 LYS A 17 1.069 -7.982 -4.752 1.00 75.03 H new ATOM 0 HD2 LYS A 17 0.264 -8.858 -6.671 1.00 62.03 H new ATOM 0 HD3 LYS A 17 1.778 -9.730 -6.801 1.00 62.03 H new ATOM 0 HE2 LYS A 17 0.782 -11.616 -5.488 1.00 62.55 H new ATOM 0 HE3 LYS A 17 -0.739 -10.748 -5.420 1.00 62.55 H new ATOM 0 HZ1 LYS A 17 -0.734 -12.368 -7.203 1.00 32.41 H new ATOM 0 HZ2 LYS A 17 -0.846 -10.800 -7.845 1.00 32.41 H new ATOM 0 HZ3 LYS A 17 0.628 -11.642 -7.911 1.00 32.41 H new ATOM 265 N GLY A 18 2.183 -9.182 -1.031 1.00 42.32 N ATOM 266 CA GLY A 18 1.452 -9.920 -0.018 1.00 72.02 C ATOM 267 C GLY A 18 2.366 -10.541 1.020 1.00 54.14 C ATOM 268 O GLY A 18 2.726 -9.897 2.004 1.00 34.55 O ATOM 0 H GLY A 18 2.409 -8.220 -0.780 1.00 42.32 H new ATOM 0 HA2 GLY A 18 0.747 -9.251 0.476 1.00 72.02 H new ATOM 0 HA3 GLY A 18 0.865 -10.704 -0.497 1.00 72.02 H new ATOM 272 N GLY A 19 2.741 -11.797 0.800 1.00 70.42 N ATOM 273 CA GLY A 19 3.614 -12.485 1.734 1.00 74.15 C ATOM 274 C GLY A 19 4.689 -13.293 1.035 1.00 43.44 C ATOM 275 O GLY A 19 5.117 -14.334 1.533 1.00 3.10 O ATOM 0 H GLY A 19 2.456 -12.351 -0.008 1.00 70.42 H new ATOM 0 HA2 GLY A 19 4.084 -11.755 2.393 1.00 74.15 H new ATOM 0 HA3 GLY A 19 3.019 -13.146 2.364 1.00 74.15 H new ATOM 279 N LYS A 20 5.127 -12.813 -0.125 1.00 22.53 N ATOM 280 CA LYS A 20 6.159 -13.497 -0.895 1.00 23.21 C ATOM 281 C LYS A 20 6.998 -12.499 -1.687 1.00 72.32 C ATOM 282 O LYS A 20 6.465 -11.577 -2.303 1.00 34.33 O ATOM 283 CB LYS A 20 5.525 -14.515 -1.846 1.00 1.13 C ATOM 284 CG LYS A 20 6.239 -15.856 -1.866 1.00 12.43 C ATOM 285 CD LYS A 20 5.255 -17.010 -1.964 1.00 42.51 C ATOM 286 CE LYS A 20 4.503 -17.214 -0.658 1.00 2.21 C ATOM 287 NZ LYS A 20 3.580 -18.380 -0.726 1.00 73.01 N ATOM 0 H LYS A 20 4.783 -11.953 -0.552 1.00 22.53 H new ATOM 0 HA LYS A 20 6.812 -14.020 -0.196 1.00 23.21 H new ATOM 0 HB2 LYS A 20 4.485 -14.671 -1.558 1.00 1.13 H new ATOM 0 HB3 LYS A 20 5.518 -14.102 -2.855 1.00 1.13 H new ATOM 0 HG2 LYS A 20 6.927 -15.890 -2.711 1.00 12.43 H new ATOM 0 HG3 LYS A 20 6.839 -15.964 -0.962 1.00 12.43 H new ATOM 0 HD2 LYS A 20 4.545 -16.816 -2.768 1.00 42.51 H new ATOM 0 HD3 LYS A 20 5.789 -17.924 -2.224 1.00 42.51 H new ATOM 0 HE2 LYS A 20 5.217 -17.362 0.153 1.00 2.21 H new ATOM 0 HE3 LYS A 20 3.935 -16.314 -0.422 1.00 2.21 H new ATOM 0 HZ1 LYS A 20 3.086 -18.485 0.183 1.00 73.01 H new ATOM 0 HZ2 LYS A 20 2.883 -18.227 -1.483 1.00 73.01 H new ATOM 0 HZ3 LYS A 20 4.125 -19.243 -0.926 1.00 73.01 H new ATOM 301 N ASN A 21 8.313 -12.691 -1.668 1.00 32.31 N ATOM 302 CA ASN A 21 9.225 -11.808 -2.386 1.00 32.03 C ATOM 303 C ASN A 21 9.604 -12.401 -3.739 1.00 72.13 C ATOM 304 O ASN A 21 9.942 -13.581 -3.840 1.00 33.14 O ATOM 305 CB ASN A 21 10.485 -11.558 -1.555 1.00 41.10 C ATOM 306 CG ASN A 21 11.315 -10.409 -2.095 1.00 15.34 C ATOM 307 OD1 ASN A 21 12.537 -10.509 -2.205 1.00 55.13 O ATOM 308 ND2 ASN A 21 10.652 -9.309 -2.433 1.00 52.12 N ATOM 0 H ASN A 21 8.771 -13.450 -1.163 1.00 32.31 H new ATOM 0 HA ASN A 21 8.715 -10.860 -2.555 1.00 32.03 H new ATOM 0 HB2 ASN A 21 10.201 -11.345 -0.525 1.00 41.10 H new ATOM 0 HB3 ASN A 21 11.091 -12.464 -1.538 1.00 41.10 H new ATOM 0 HD21 ASN A 21 11.156 -8.502 -2.801 1.00 52.12 H new ATOM 0 HD22 ASN A 21 9.638 -9.271 -2.325 1.00 52.12 H new ATOM 315 N HIS A 22 9.546 -11.574 -4.779 1.00 32.43 N ATOM 316 CA HIS A 22 9.884 -12.016 -6.127 1.00 21.51 C ATOM 317 C HIS A 22 11.121 -11.288 -6.643 1.00 40.42 C ATOM 318 O HIS A 22 11.569 -10.307 -6.049 1.00 44.13 O ATOM 319 CB HIS A 22 8.707 -11.781 -7.074 1.00 30.51 C ATOM 320 CG HIS A 22 7.424 -12.391 -6.598 1.00 24.01 C ATOM 321 ND1 HIS A 22 6.814 -13.451 -7.234 1.00 35.34 N ATOM 322 CD2 HIS A 22 6.637 -12.084 -5.540 1.00 63.42 C ATOM 323 CE1 HIS A 22 5.705 -13.769 -6.589 1.00 23.34 C ATOM 324 NE2 HIS A 22 5.576 -12.955 -5.557 1.00 34.14 N ATOM 0 H HIS A 22 9.268 -10.595 -4.714 1.00 32.43 H new ATOM 0 HA HIS A 22 10.102 -13.083 -6.089 1.00 21.51 H new ATOM 0 HB2 HIS A 22 8.564 -10.708 -7.203 1.00 30.51 H new ATOM 0 HB3 HIS A 22 8.953 -12.190 -8.054 1.00 30.51 H new ATOM 0 HD2 HIS A 22 6.811 -11.300 -4.818 1.00 63.42 H new ATOM 0 HE1 HIS A 22 5.021 -14.560 -6.860 1.00 23.34 H new ATOM 0 HE2 HIS A 22 4.812 -12.971 -4.882 1.00 34.14 H new ATOM 332 N VAL A 23 11.669 -11.774 -7.752 1.00 53.05 N ATOM 333 CA VAL A 23 12.854 -11.169 -8.349 1.00 14.21 C ATOM 334 C VAL A 23 12.653 -10.921 -9.840 1.00 32.13 C ATOM 335 O VAL A 23 12.148 -11.782 -10.561 1.00 1.12 O ATOM 336 CB VAL A 23 14.097 -12.055 -8.150 1.00 22.50 C ATOM 337 CG1 VAL A 23 15.312 -11.429 -8.818 1.00 71.50 C ATOM 338 CG2 VAL A 23 14.354 -12.288 -6.669 1.00 12.13 C ATOM 0 H VAL A 23 11.311 -12.586 -8.256 1.00 53.05 H new ATOM 0 HA VAL A 23 13.012 -10.216 -7.844 1.00 14.21 H new ATOM 0 HB VAL A 23 13.911 -13.021 -8.620 1.00 22.50 H new ATOM 0 HG11 VAL A 23 16.181 -12.070 -8.667 1.00 71.50 H new ATOM 0 HG12 VAL A 23 15.124 -11.319 -9.886 1.00 71.50 H new ATOM 0 HG13 VAL A 23 15.503 -10.449 -8.381 1.00 71.50 H new ATOM 0 HG21 VAL A 23 15.236 -12.916 -6.547 1.00 12.13 H new ATOM 0 HG22 VAL A 23 14.519 -11.331 -6.173 1.00 12.13 H new ATOM 0 HG23 VAL A 23 13.491 -12.784 -6.224 1.00 12.13 H new ATOM 348 N VAL A 24 13.052 -9.738 -10.297 1.00 31.35 N ATOM 349 CA VAL A 24 12.918 -9.377 -11.703 1.00 14.24 C ATOM 350 C VAL A 24 14.130 -8.589 -12.186 1.00 0.23 C ATOM 351 O VAL A 24 14.827 -7.955 -11.394 1.00 55.02 O ATOM 352 CB VAL A 24 11.646 -8.543 -11.949 1.00 20.31 C ATOM 353 CG1 VAL A 24 10.473 -9.448 -12.293 1.00 13.00 C ATOM 354 CG2 VAL A 24 11.329 -7.684 -10.734 1.00 61.21 C ATOM 0 H VAL A 24 13.471 -9.014 -9.714 1.00 31.35 H new ATOM 0 HA VAL A 24 12.847 -10.309 -12.264 1.00 14.24 H new ATOM 0 HB VAL A 24 11.824 -7.881 -12.797 1.00 20.31 H new ATOM 0 HG11 VAL A 24 9.583 -8.842 -12.463 1.00 13.00 H new ATOM 0 HG12 VAL A 24 10.704 -10.016 -13.195 1.00 13.00 H new ATOM 0 HG13 VAL A 24 10.290 -10.136 -11.468 1.00 13.00 H new ATOM 0 HG21 VAL A 24 10.428 -7.102 -10.925 1.00 61.21 H new ATOM 0 HG22 VAL A 24 11.170 -8.325 -9.867 1.00 61.21 H new ATOM 0 HG23 VAL A 24 12.162 -7.009 -10.538 1.00 61.21 H new ATOM 364 N ASN A 25 14.376 -8.633 -13.491 1.00 72.01 N ATOM 365 CA ASN A 25 15.505 -7.923 -14.081 1.00 10.23 C ATOM 366 C ASN A 25 15.071 -6.564 -14.621 1.00 54.20 C ATOM 367 O ASN A 25 13.974 -6.420 -15.162 1.00 72.11 O ATOM 368 CB ASN A 25 16.128 -8.755 -15.203 1.00 73.14 C ATOM 369 CG ASN A 25 17.622 -8.528 -15.331 1.00 53.11 C ATOM 370 OD1 ASN A 25 18.004 -7.322 -15.733 1.00 11.42 O flip ATOM 371 ND2 ASN A 25 18.422 -9.427 -15.071 1.00 43.42 N flip ATOM 0 H ASN A 25 13.809 -9.153 -14.160 1.00 72.01 H new ATOM 0 HA ASN A 25 16.249 -7.763 -13.301 1.00 10.23 H new ATOM 0 HB2 ASN A 25 15.939 -9.812 -15.016 1.00 73.14 H new ATOM 0 HB3 ASN A 25 15.643 -8.507 -16.147 1.00 73.14 H new ATOM 0 HD21 ASN A 25 18.083 -10.339 -14.765 1.00 43.42 H new ATOM 0 HD22 ASN A 25 19.424 -9.260 -15.161 1.00 43.42 H new ATOM 378 N CYS A 26 15.938 -5.569 -14.471 1.00 45.21 N ATOM 379 CA CYS A 26 15.646 -4.221 -14.943 1.00 43.24 C ATOM 380 C CYS A 26 16.318 -3.958 -16.288 1.00 4.00 C ATOM 381 O CYS A 26 17.537 -4.067 -16.417 1.00 1.24 O ATOM 382 CB CYS A 26 16.112 -3.186 -13.917 1.00 60.21 C ATOM 383 SG CYS A 26 14.758 -2.403 -12.983 1.00 72.35 S ATOM 0 H CYS A 26 16.850 -5.671 -14.026 1.00 45.21 H new ATOM 0 HA CYS A 26 14.567 -4.134 -15.072 1.00 43.24 H new ATOM 0 HB2 CYS A 26 16.793 -3.667 -13.215 1.00 60.21 H new ATOM 0 HB3 CYS A 26 16.680 -2.411 -14.431 1.00 60.21 H new ATOM 388 N GLY A 27 15.514 -3.611 -17.288 1.00 13.10 N ATOM 389 CA GLY A 27 16.048 -3.338 -18.609 1.00 51.34 C ATOM 390 C GLY A 27 16.658 -1.954 -18.714 1.00 13.15 C ATOM 391 O GLY A 27 16.107 -1.074 -19.375 1.00 45.15 O ATOM 0 H GLY A 27 14.502 -3.514 -17.207 1.00 13.10 H new ATOM 0 HA2 GLY A 27 16.804 -4.084 -18.853 1.00 51.34 H new ATOM 0 HA3 GLY A 27 15.252 -3.438 -19.347 1.00 51.34 H new ATOM 395 N SER A 28 17.797 -1.760 -18.057 1.00 11.12 N ATOM 396 CA SER A 28 18.479 -0.471 -18.074 1.00 22.32 C ATOM 397 C SER A 28 19.243 -0.278 -19.380 1.00 62.43 C ATOM 398 O SER A 28 20.081 -1.101 -19.749 1.00 4.50 O ATOM 399 CB SER A 28 19.439 -0.363 -16.888 1.00 3.04 C ATOM 400 OG SER A 28 20.370 -1.432 -16.885 1.00 53.23 O ATOM 0 H SER A 28 18.267 -2.479 -17.506 1.00 11.12 H new ATOM 0 HA SER A 28 17.725 0.312 -17.995 1.00 22.32 H new ATOM 0 HB2 SER A 28 19.972 0.587 -16.933 1.00 3.04 H new ATOM 0 HB3 SER A 28 18.873 -0.367 -15.957 1.00 3.04 H new ATOM 0 HG SER A 28 20.621 -1.650 -17.807 1.00 53.23 H new ATOM 406 N ALA A 29 18.947 0.814 -20.076 1.00 53.40 N ATOM 407 CA ALA A 29 19.606 1.118 -21.340 1.00 70.51 C ATOM 408 C ALA A 29 20.674 2.191 -21.159 1.00 13.12 C ATOM 409 O ALA A 29 21.869 1.910 -21.235 1.00 63.11 O ATOM 410 CB ALA A 29 18.583 1.558 -22.377 1.00 31.42 C ATOM 0 H ALA A 29 18.254 1.504 -19.786 1.00 53.40 H new ATOM 0 HA ALA A 29 20.096 0.211 -21.692 1.00 70.51 H new ATOM 0 HB1 ALA A 29 19.090 1.782 -23.316 1.00 31.42 H new ATOM 0 HB2 ALA A 29 17.860 0.758 -22.537 1.00 31.42 H new ATOM 0 HB3 ALA A 29 18.066 2.450 -22.022 1.00 31.42 H new ATOM 416 N ALA A 30 20.234 3.422 -20.919 1.00 53.12 N ATOM 417 CA ALA A 30 21.152 4.537 -20.726 1.00 1.41 C ATOM 418 C ALA A 30 21.244 4.924 -19.254 1.00 23.34 C ATOM 419 O ALA A 30 22.271 4.712 -18.610 1.00 31.51 O ATOM 420 CB ALA A 30 20.715 5.732 -21.561 1.00 33.14 C ATOM 0 H ALA A 30 19.247 3.672 -20.854 1.00 53.12 H new ATOM 0 HA ALA A 30 22.142 4.221 -21.054 1.00 1.41 H new ATOM 0 HB1 ALA A 30 21.410 6.557 -21.407 1.00 33.14 H new ATOM 0 HB2 ALA A 30 20.708 5.456 -22.615 1.00 33.14 H new ATOM 0 HB3 ALA A 30 19.714 6.040 -21.260 1.00 33.14 H new ATOM 426 N ASN A 31 20.165 5.493 -18.727 1.00 74.51 N ATOM 427 CA ASN A 31 20.125 5.910 -17.330 1.00 72.22 C ATOM 428 C ASN A 31 19.126 5.070 -16.540 1.00 12.11 C ATOM 429 O ASN A 31 18.971 5.244 -15.331 1.00 30.41 O ATOM 430 CB ASN A 31 19.756 7.391 -17.229 1.00 54.11 C ATOM 431 CG ASN A 31 18.758 7.812 -18.291 1.00 44.22 C ATOM 432 OD1 ASN A 31 17.600 7.163 -18.305 1.00 53.42 O flip ATOM 433 ND2 ASN A 31 19.027 8.710 -19.089 1.00 52.31 N flip ATOM 0 H ASN A 31 19.306 5.676 -19.246 1.00 74.51 H new ATOM 0 HA ASN A 31 21.117 5.760 -16.903 1.00 72.22 H new ATOM 0 HB2 ASN A 31 19.339 7.592 -16.242 1.00 54.11 H new ATOM 0 HB3 ASN A 31 20.659 7.995 -17.323 1.00 54.11 H new ATOM 0 HD21 ASN A 31 19.930 9.181 -19.041 1.00 52.31 H new ATOM 0 HD22 ASN A 31 18.347 8.983 -19.798 1.00 52.31 H new ATOM 440 N LYS A 32 18.450 4.159 -17.231 1.00 70.42 N ATOM 441 CA LYS A 32 17.467 3.290 -16.596 1.00 32.54 C ATOM 442 C LYS A 32 18.134 2.359 -15.588 1.00 61.42 C ATOM 443 O LYS A 32 17.464 1.591 -14.898 1.00 34.14 O ATOM 444 CB LYS A 32 16.724 2.468 -17.651 1.00 70.34 C ATOM 445 CG LYS A 32 15.700 3.269 -18.437 1.00 4.22 C ATOM 446 CD LYS A 32 14.750 4.015 -17.515 1.00 74.34 C ATOM 447 CE LYS A 32 13.393 4.229 -18.169 1.00 60.41 C ATOM 448 NZ LYS A 32 13.272 5.588 -18.764 1.00 44.33 N ATOM 0 H LYS A 32 18.565 4.003 -18.232 1.00 70.42 H new ATOM 0 HA LYS A 32 16.752 3.919 -16.066 1.00 32.54 H new ATOM 0 HB2 LYS A 32 17.449 2.042 -18.344 1.00 70.34 H new ATOM 0 HB3 LYS A 32 16.222 1.633 -17.162 1.00 70.34 H new ATOM 0 HG2 LYS A 32 16.212 3.980 -19.086 1.00 4.22 H new ATOM 0 HG3 LYS A 32 15.131 2.600 -19.083 1.00 4.22 H new ATOM 0 HD2 LYS A 32 14.625 3.454 -16.589 1.00 74.34 H new ATOM 0 HD3 LYS A 32 15.183 4.979 -17.248 1.00 74.34 H new ATOM 0 HE2 LYS A 32 13.241 3.478 -18.945 1.00 60.41 H new ATOM 0 HE3 LYS A 32 12.606 4.086 -17.428 1.00 60.41 H new ATOM 0 HZ1 LYS A 32 12.334 5.694 -19.199 1.00 44.33 H new ATOM 0 HZ2 LYS A 32 13.391 6.305 -18.020 1.00 44.33 H new ATOM 0 HZ3 LYS A 32 14.007 5.716 -19.489 1.00 44.33 H new ATOM 462 N LYS A 33 19.458 2.432 -15.508 1.00 43.42 N ATOM 463 CA LYS A 33 20.217 1.599 -14.583 1.00 61.34 C ATOM 464 C LYS A 33 20.254 2.224 -13.193 1.00 24.04 C ATOM 465 O LYS A 33 19.748 3.327 -12.983 1.00 30.43 O ATOM 466 CB LYS A 33 21.643 1.395 -15.101 1.00 32.41 C ATOM 467 CG LYS A 33 22.339 2.687 -15.491 1.00 61.21 C ATOM 468 CD LYS A 33 23.707 2.802 -14.840 1.00 21.24 C ATOM 469 CE LYS A 33 24.164 4.250 -14.755 1.00 10.12 C ATOM 470 NZ LYS A 33 25.323 4.519 -15.650 1.00 40.42 N ATOM 0 H LYS A 33 20.028 3.061 -16.074 1.00 43.42 H new ATOM 0 HA LYS A 33 19.720 0.631 -14.513 1.00 61.34 H new ATOM 0 HB2 LYS A 33 22.231 0.893 -14.333 1.00 32.41 H new ATOM 0 HB3 LYS A 33 21.615 0.732 -15.966 1.00 32.41 H new ATOM 0 HG2 LYS A 33 22.446 2.731 -16.575 1.00 61.21 H new ATOM 0 HG3 LYS A 33 21.723 3.537 -15.197 1.00 61.21 H new ATOM 0 HD2 LYS A 33 23.672 2.371 -13.839 1.00 21.24 H new ATOM 0 HD3 LYS A 33 24.433 2.223 -15.411 1.00 21.24 H new ATOM 0 HE2 LYS A 33 23.338 4.908 -15.023 1.00 10.12 H new ATOM 0 HE3 LYS A 33 24.437 4.485 -13.726 1.00 10.12 H new ATOM 0 HZ1 LYS A 33 25.604 5.516 -15.563 1.00 40.42 H new ATOM 0 HZ2 LYS A 33 26.120 3.909 -15.378 1.00 40.42 H new ATOM 0 HZ3 LYS A 33 25.055 4.319 -16.635 1.00 40.42 H new ATOM 484 N CYS A 34 20.858 1.514 -12.246 1.00 23.23 N ATOM 485 CA CYS A 34 20.963 1.999 -10.875 1.00 1.01 C ATOM 486 C CYS A 34 22.402 2.385 -10.543 1.00 54.42 C ATOM 487 O CYS A 34 23.346 1.912 -11.176 1.00 34.41 O ATOM 488 CB CYS A 34 20.471 0.932 -9.895 1.00 62.11 C ATOM 489 SG CYS A 34 18.763 1.186 -9.316 1.00 31.35 S ATOM 0 H CYS A 34 21.283 0.600 -12.403 1.00 23.23 H new ATOM 0 HA CYS A 34 20.336 2.886 -10.781 1.00 1.01 H new ATOM 0 HB2 CYS A 34 20.540 -0.045 -10.374 1.00 62.11 H new ATOM 0 HB3 CYS A 34 21.137 0.912 -9.032 1.00 62.11 H new ATOM 494 N LYS A 35 22.561 3.249 -9.546 1.00 43.22 N ATOM 495 CA LYS A 35 23.883 3.699 -9.128 1.00 5.33 C ATOM 496 C LYS A 35 24.157 3.312 -7.678 1.00 35.31 C ATOM 497 O LYS A 35 25.305 3.302 -7.234 1.00 15.23 O ATOM 498 CB LYS A 35 24.004 5.216 -9.293 1.00 24.04 C ATOM 499 CG LYS A 35 24.552 5.639 -10.645 1.00 11.13 C ATOM 500 CD LYS A 35 25.894 6.338 -10.509 1.00 2.12 C ATOM 501 CE LYS A 35 26.702 6.248 -11.794 1.00 62.13 C ATOM 502 NZ LYS A 35 26.510 7.447 -12.656 1.00 14.33 N ATOM 0 H LYS A 35 21.790 3.651 -9.013 1.00 43.22 H new ATOM 0 HA LYS A 35 24.622 3.210 -9.762 1.00 5.33 H new ATOM 0 HB2 LYS A 35 23.022 5.668 -9.151 1.00 24.04 H new ATOM 0 HB3 LYS A 35 24.652 5.608 -8.509 1.00 24.04 H new ATOM 0 HG2 LYS A 35 24.660 4.763 -11.285 1.00 11.13 H new ATOM 0 HG3 LYS A 35 23.842 6.305 -11.134 1.00 11.13 H new ATOM 0 HD2 LYS A 35 25.736 7.385 -10.250 1.00 2.12 H new ATOM 0 HD3 LYS A 35 26.458 5.889 -9.691 1.00 2.12 H new ATOM 0 HE2 LYS A 35 27.759 6.141 -11.551 1.00 62.13 H new ATOM 0 HE3 LYS A 35 26.409 5.354 -12.345 1.00 62.13 H new ATOM 0 HZ1 LYS A 35 27.078 7.347 -13.522 1.00 14.33 H new ATOM 0 HZ2 LYS A 35 25.505 7.535 -12.909 1.00 14.33 H new ATOM 0 HZ3 LYS A 35 26.813 8.298 -12.140 1.00 14.33 H new ATOM 516 N SER A 36 23.095 2.991 -6.946 1.00 15.24 N ATOM 517 CA SER A 36 23.220 2.605 -5.545 1.00 60.22 C ATOM 518 C SER A 36 22.512 1.279 -5.282 1.00 10.32 C ATOM 519 O SER A 36 21.338 1.114 -5.613 1.00 32.50 O ATOM 520 CB SER A 36 22.641 3.694 -4.640 1.00 23.21 C ATOM 521 OG SER A 36 23.668 4.373 -3.939 1.00 4.13 O ATOM 0 H SER A 36 22.138 2.991 -7.300 1.00 15.24 H new ATOM 0 HA SER A 36 24.280 2.482 -5.321 1.00 60.22 H new ATOM 0 HB2 SER A 36 22.073 4.406 -5.239 1.00 23.21 H new ATOM 0 HB3 SER A 36 21.944 3.249 -3.930 1.00 23.21 H new ATOM 0 HG SER A 36 23.273 5.065 -3.369 1.00 4.13 H new ATOM 527 N ASP A 37 23.235 0.338 -4.684 1.00 53.51 N ATOM 528 CA ASP A 37 22.677 -0.973 -4.375 1.00 11.15 C ATOM 529 C ASP A 37 21.528 -0.853 -3.378 1.00 21.30 C ATOM 530 O ASP A 37 20.600 -1.662 -3.386 1.00 53.21 O ATOM 531 CB ASP A 37 23.762 -1.893 -3.813 1.00 1.33 C ATOM 532 CG ASP A 37 24.323 -1.390 -2.497 1.00 44.43 C ATOM 533 OD1 ASP A 37 24.220 -2.120 -1.489 1.00 54.04 O ATOM 534 OD2 ASP A 37 24.867 -0.266 -2.476 1.00 4.11 O ATOM 0 H ASP A 37 24.208 0.459 -4.404 1.00 53.51 H new ATOM 0 HA ASP A 37 22.290 -1.403 -5.299 1.00 11.15 H new ATOM 0 HB2 ASP A 37 23.349 -2.892 -3.671 1.00 1.33 H new ATOM 0 HB3 ASP A 37 24.570 -1.982 -4.539 1.00 1.33 H new ATOM 539 N ARG A 38 21.598 0.160 -2.520 1.00 63.45 N ATOM 540 CA ARG A 38 20.566 0.383 -1.516 1.00 55.42 C ATOM 541 C ARG A 38 19.371 1.116 -2.119 1.00 53.41 C ATOM 542 O ARG A 38 18.284 1.136 -1.540 1.00 3.44 O ATOM 543 CB ARG A 38 21.131 1.186 -0.343 1.00 34.13 C ATOM 544 CG ARG A 38 22.311 0.515 0.341 1.00 12.54 C ATOM 545 CD ARG A 38 23.609 1.260 0.070 1.00 74.14 C ATOM 546 NE ARG A 38 23.642 2.562 0.730 1.00 35.13 N ATOM 547 CZ ARG A 38 24.745 3.288 0.868 1.00 40.51 C ATOM 548 NH1 ARG A 38 25.900 2.843 0.393 1.00 72.31 N ATOM 549 NH2 ARG A 38 24.695 4.464 1.481 1.00 34.04 N ATOM 0 H ARG A 38 22.359 0.839 -2.501 1.00 63.45 H new ATOM 0 HA ARG A 38 20.230 -0.589 -1.154 1.00 55.42 H new ATOM 0 HB2 ARG A 38 21.440 2.168 -0.701 1.00 34.13 H new ATOM 0 HB3 ARG A 38 20.341 1.348 0.390 1.00 34.13 H new ATOM 0 HG2 ARG A 38 22.133 0.471 1.415 1.00 12.54 H new ATOM 0 HG3 ARG A 38 22.400 -0.513 -0.010 1.00 12.54 H new ATOM 0 HD2 ARG A 38 24.451 0.658 0.413 1.00 74.14 H new ATOM 0 HD3 ARG A 38 23.731 1.395 -1.005 1.00 74.14 H new ATOM 0 HE ARG A 38 22.770 2.934 1.106 1.00 35.13 H new ATOM 0 HH11 ARG A 38 25.943 1.940 -0.080 1.00 72.31 H new ATOM 0 HH12 ARG A 38 26.746 3.403 0.501 1.00 72.31 H new ATOM 0 HH21 ARG A 38 23.808 4.811 1.847 1.00 34.04 H new ATOM 0 HH22 ARG A 38 25.543 5.021 1.586 1.00 34.04 H new ATOM 563 N HIS A 39 19.579 1.718 -3.286 1.00 4.32 N ATOM 564 CA HIS A 39 18.520 2.453 -3.967 1.00 75.25 C ATOM 565 C HIS A 39 17.269 1.591 -4.114 1.00 12.34 C ATOM 566 O HIS A 39 17.333 0.365 -4.023 1.00 63.23 O ATOM 567 CB HIS A 39 18.996 2.918 -5.344 1.00 22.22 C ATOM 568 CG HIS A 39 18.462 4.259 -5.741 1.00 11.51 C ATOM 569 ND1 HIS A 39 17.229 4.634 -6.157 1.00 24.22 N flip ATOM 570 CD2 HIS A 39 19.228 5.406 -5.738 1.00 25.11 C flip ATOM 571 CE1 HIS A 39 17.273 5.986 -6.394 1.00 41.50 C flip ATOM 572 NE2 HIS A 39 18.490 6.427 -6.133 1.00 31.21 N flip ATOM 0 H HIS A 39 20.472 1.711 -3.779 1.00 4.32 H new ATOM 0 HA HIS A 39 18.271 3.326 -3.363 1.00 75.25 H new ATOM 0 HB2 HIS A 39 20.085 2.954 -5.350 1.00 22.22 H new ATOM 0 HB3 HIS A 39 18.697 2.182 -6.090 1.00 22.22 H new ATOM 0 HD1 HIS A 39 16.419 4.026 -6.273 1.00 24.22 H new ATOM 0 HD2 HIS A 39 20.269 5.460 -5.456 1.00 25.11 H new ATOM 0 HE1 HIS A 39 16.447 6.590 -6.738 1.00 41.50 H new ATOM 580 N HIS A 40 16.131 2.241 -4.339 1.00 3.21 N ATOM 581 CA HIS A 40 14.865 1.534 -4.497 1.00 44.23 C ATOM 582 C HIS A 40 14.430 1.521 -5.959 1.00 72.24 C ATOM 583 O HIS A 40 14.823 2.386 -6.743 1.00 72.51 O ATOM 584 CB HIS A 40 13.782 2.185 -3.636 1.00 44.13 C ATOM 585 CG HIS A 40 13.247 3.461 -4.210 1.00 70.44 C ATOM 586 ND1 HIS A 40 13.883 4.509 -4.783 1.00 24.14 N flip ATOM 587 CD2 HIS A 40 11.903 3.770 -4.234 1.00 51.31 C flip ATOM 588 CE1 HIS A 40 12.922 5.423 -5.139 1.00 72.24 C flip ATOM 589 NE2 HIS A 40 11.736 4.953 -4.797 1.00 53.15 N flip ATOM 0 H HIS A 40 16.060 3.256 -4.416 1.00 3.21 H new ATOM 0 HA HIS A 40 15.008 0.504 -4.169 1.00 44.23 H new ATOM 0 HB2 HIS A 40 12.960 1.481 -3.507 1.00 44.13 H new ATOM 0 HB3 HIS A 40 14.189 2.385 -2.645 1.00 44.13 H new ATOM 0 HD2 HIS A 40 11.111 3.143 -3.852 1.00 51.31 H new ATOM 0 HE1 HIS A 40 13.106 6.372 -5.620 1.00 72.24 H new ATOM 0 HE2 HIS A 40 10.843 5.424 -4.943 1.00 53.15 H new ATOM 597 N CYS A 41 13.616 0.534 -6.320 1.00 44.04 N ATOM 598 CA CYS A 41 13.128 0.406 -7.688 1.00 40.51 C ATOM 599 C CYS A 41 11.606 0.304 -7.715 1.00 33.32 C ATOM 600 O CYS A 41 10.967 0.146 -6.675 1.00 54.42 O ATOM 601 CB CYS A 41 13.745 -0.822 -8.360 1.00 11.03 C ATOM 602 SG CYS A 41 12.640 -2.269 -8.421 1.00 62.21 S ATOM 0 H CYS A 41 13.280 -0.189 -5.684 1.00 44.04 H new ATOM 0 HA CYS A 41 13.425 1.299 -8.238 1.00 40.51 H new ATOM 0 HB2 CYS A 41 14.038 -0.558 -9.376 1.00 11.03 H new ATOM 0 HB3 CYS A 41 14.656 -1.096 -7.827 1.00 11.03 H new ATOM 607 N GLU A 42 11.033 0.394 -8.911 1.00 71.40 N ATOM 608 CA GLU A 42 9.586 0.311 -9.072 1.00 50.35 C ATOM 609 C GLU A 42 9.214 -0.727 -10.127 1.00 45.25 C ATOM 610 O GLU A 42 9.889 -0.858 -11.149 1.00 61.50 O ATOM 611 CB GLU A 42 9.015 1.677 -9.462 1.00 24.35 C ATOM 612 CG GLU A 42 9.139 2.723 -8.366 1.00 63.43 C ATOM 613 CD GLU A 42 7.862 3.517 -8.171 1.00 24.31 C ATOM 614 OE1 GLU A 42 7.929 4.763 -8.205 1.00 11.53 O ATOM 615 OE2 GLU A 42 6.797 2.892 -7.984 1.00 43.31 O ATOM 0 H GLU A 42 11.548 0.524 -9.782 1.00 71.40 H new ATOM 0 HA GLU A 42 9.157 0.004 -8.118 1.00 50.35 H new ATOM 0 HB2 GLU A 42 9.529 2.035 -10.354 1.00 24.35 H new ATOM 0 HB3 GLU A 42 7.964 1.561 -9.725 1.00 24.35 H new ATOM 0 HG2 GLU A 42 9.404 2.233 -7.429 1.00 63.43 H new ATOM 0 HG3 GLU A 42 9.953 3.405 -8.610 1.00 63.43 H new ATOM 622 N TYR A 43 8.138 -1.462 -9.872 1.00 52.42 N ATOM 623 CA TYR A 43 7.678 -2.490 -10.797 1.00 74.34 C ATOM 624 C TYR A 43 6.160 -2.450 -10.946 1.00 53.52 C ATOM 625 O TYR A 43 5.427 -2.468 -9.957 1.00 40.20 O ATOM 626 CB TYR A 43 8.117 -3.874 -10.315 1.00 11.43 C ATOM 627 CG TYR A 43 7.452 -5.012 -11.055 1.00 24.43 C ATOM 628 CD1 TYR A 43 8.027 -5.552 -12.199 1.00 71.10 C ATOM 629 CD2 TYR A 43 6.250 -5.548 -10.611 1.00 32.14 C ATOM 630 CE1 TYR A 43 7.423 -6.592 -12.879 1.00 62.20 C ATOM 631 CE2 TYR A 43 5.640 -6.589 -11.283 1.00 72.03 C ATOM 632 CZ TYR A 43 6.230 -7.107 -12.417 1.00 21.51 C ATOM 633 OH TYR A 43 5.625 -8.144 -13.091 1.00 11.53 O ATOM 0 H TYR A 43 7.568 -1.365 -9.032 1.00 52.42 H new ATOM 0 HA TYR A 43 8.126 -2.292 -11.771 1.00 74.34 H new ATOM 0 HB2 TYR A 43 9.198 -3.962 -10.426 1.00 11.43 H new ATOM 0 HB3 TYR A 43 7.897 -3.966 -9.251 1.00 11.43 H new ATOM 0 HD1 TYR A 43 8.962 -5.152 -12.563 1.00 71.10 H new ATOM 0 HD2 TYR A 43 5.784 -5.144 -9.725 1.00 32.14 H new ATOM 0 HE1 TYR A 43 7.883 -6.999 -13.767 1.00 62.20 H new ATOM 0 HE2 TYR A 43 4.706 -6.995 -10.923 1.00 72.03 H new ATOM 0 HH TYR A 43 4.793 -8.390 -12.634 1.00 11.53 H new ATOM 643 N ASP A 44 5.695 -2.395 -12.190 1.00 2.24 N ATOM 644 CA ASP A 44 4.265 -2.353 -12.470 1.00 72.22 C ATOM 645 C ASP A 44 3.671 -3.759 -12.477 1.00 3.50 C ATOM 646 O ASP A 44 3.868 -4.520 -13.423 1.00 31.50 O ATOM 647 CB ASP A 44 4.007 -1.671 -13.814 1.00 52.34 C ATOM 648 CG ASP A 44 4.563 -0.261 -13.864 1.00 72.22 C ATOM 649 OD1 ASP A 44 5.096 0.130 -14.924 1.00 73.31 O ATOM 650 OD2 ASP A 44 4.464 0.451 -12.844 1.00 3.43 O ATOM 0 H ASP A 44 6.288 -2.378 -13.020 1.00 2.24 H new ATOM 0 HA ASP A 44 3.782 -1.778 -11.680 1.00 72.22 H new ATOM 0 HB2 ASP A 44 4.456 -2.264 -14.611 1.00 52.34 H new ATOM 0 HB3 ASP A 44 2.934 -1.642 -14.004 1.00 52.34 H new ATOM 655 N GLU A 45 2.946 -4.094 -11.415 1.00 34.21 N ATOM 656 CA GLU A 45 2.326 -5.409 -11.299 1.00 14.13 C ATOM 657 C GLU A 45 1.176 -5.558 -12.291 1.00 13.31 C ATOM 658 O GLU A 45 0.985 -6.621 -12.883 1.00 3.42 O ATOM 659 CB GLU A 45 1.816 -5.633 -9.873 1.00 41.14 C ATOM 660 CG GLU A 45 2.878 -5.423 -8.807 1.00 64.34 C ATOM 661 CD GLU A 45 2.471 -5.986 -7.460 1.00 23.35 C ATOM 662 OE1 GLU A 45 1.253 -6.077 -7.199 1.00 2.04 O ATOM 663 OE2 GLU A 45 3.370 -6.336 -6.666 1.00 53.20 O ATOM 0 H GLU A 45 2.773 -3.474 -10.623 1.00 34.21 H new ATOM 0 HA GLU A 45 3.082 -6.160 -11.530 1.00 14.13 H new ATOM 0 HB2 GLU A 45 0.984 -4.955 -9.683 1.00 41.14 H new ATOM 0 HB3 GLU A 45 1.426 -6.648 -9.791 1.00 41.14 H new ATOM 0 HG2 GLU A 45 3.807 -5.894 -9.128 1.00 64.34 H new ATOM 0 HG3 GLU A 45 3.079 -4.357 -8.705 1.00 64.34 H new ATOM 670 N HIS A 46 0.411 -4.485 -12.467 1.00 2.41 N ATOM 671 CA HIS A 46 -0.720 -4.495 -13.387 1.00 55.11 C ATOM 672 C HIS A 46 -0.254 -4.284 -14.824 1.00 61.14 C ATOM 673 O HIS A 46 -0.965 -4.616 -15.774 1.00 2.23 O ATOM 674 CB HIS A 46 -1.728 -3.412 -13.002 1.00 12.53 C ATOM 675 CG HIS A 46 -1.093 -2.167 -12.463 1.00 2.13 C ATOM 676 ND1 HIS A 46 0.068 -1.552 -12.791 1.00 71.40 N flip ATOM 677 CD2 HIS A 46 -1.658 -1.406 -11.461 1.00 15.13 C flip ATOM 678 CE1 HIS A 46 0.180 -0.442 -11.990 1.00 41.53 C flip ATOM 679 NE2 HIS A 46 -0.874 -0.377 -11.197 1.00 44.23 N flip ATOM 0 H HIS A 46 0.554 -3.598 -11.984 1.00 2.41 H new ATOM 0 HA HIS A 46 -1.202 -5.470 -13.319 1.00 55.11 H new ATOM 0 HB2 HIS A 46 -2.325 -3.156 -13.877 1.00 12.53 H new ATOM 0 HB3 HIS A 46 -2.413 -3.814 -12.255 1.00 12.53 H new ATOM 0 HD2 HIS A 46 -2.596 -1.619 -10.969 1.00 15.13 H new ATOM 0 HE1 HIS A 46 0.998 0.263 -12.006 1.00 41.53 H new ATOM 0 HE2 HIS A 46 -1.052 0.345 -10.499 1.00 44.23 H new ATOM 687 N HIS A 47 0.945 -3.730 -14.977 1.00 54.22 N ATOM 688 CA HIS A 47 1.506 -3.474 -16.299 1.00 71.51 C ATOM 689 C HIS A 47 2.566 -4.514 -16.649 1.00 71.53 C ATOM 690 O HIS A 47 3.069 -4.550 -17.773 1.00 31.15 O ATOM 691 CB HIS A 47 2.112 -2.072 -16.357 1.00 21.02 C ATOM 692 CG HIS A 47 1.837 -1.353 -17.641 1.00 54.23 C ATOM 693 ND1 HIS A 47 2.797 -0.637 -18.324 1.00 1.31 N ATOM 694 CD2 HIS A 47 0.700 -1.243 -18.369 1.00 22.44 C ATOM 695 CE1 HIS A 47 2.263 -0.117 -19.415 1.00 2.44 C ATOM 696 NE2 HIS A 47 0.992 -0.470 -19.465 1.00 74.24 N ATOM 0 H HIS A 47 1.546 -3.450 -14.202 1.00 54.22 H new ATOM 0 HA HIS A 47 0.699 -3.543 -17.029 1.00 71.51 H new ATOM 0 HB2 HIS A 47 1.721 -1.482 -15.529 1.00 21.02 H new ATOM 0 HB3 HIS A 47 3.190 -2.145 -16.215 1.00 21.02 H new ATOM 0 HD2 HIS A 47 -0.258 -1.682 -18.131 1.00 22.44 H new ATOM 0 HE1 HIS A 47 2.779 0.493 -20.142 1.00 2.44 H new ATOM 0 HE2 HIS A 47 0.333 -0.210 -20.199 1.00 74.24 H new ATOM 704 N LYS A 48 2.902 -5.359 -15.680 1.00 72.34 N ATOM 705 CA LYS A 48 3.901 -6.401 -15.885 1.00 45.21 C ATOM 706 C LYS A 48 5.187 -5.815 -16.460 1.00 63.31 C ATOM 707 O LYS A 48 5.733 -6.330 -17.436 1.00 73.42 O ATOM 708 CB LYS A 48 3.357 -7.482 -16.822 1.00 2.32 C ATOM 709 CG LYS A 48 2.048 -8.091 -16.352 1.00 13.13 C ATOM 710 CD LYS A 48 1.031 -8.166 -17.479 1.00 24.33 C ATOM 711 CE LYS A 48 0.165 -6.917 -17.533 1.00 22.24 C ATOM 712 NZ LYS A 48 0.152 -6.310 -18.892 1.00 41.50 N ATOM 0 H LYS A 48 2.497 -5.342 -14.744 1.00 72.34 H new ATOM 0 HA LYS A 48 4.127 -6.849 -14.917 1.00 45.21 H new ATOM 0 HB2 LYS A 48 3.213 -7.053 -17.814 1.00 2.32 H new ATOM 0 HB3 LYS A 48 4.101 -8.273 -16.922 1.00 2.32 H new ATOM 0 HG2 LYS A 48 2.231 -9.091 -15.959 1.00 13.13 H new ATOM 0 HG3 LYS A 48 1.642 -7.496 -15.534 1.00 13.13 H new ATOM 0 HD2 LYS A 48 1.549 -8.292 -18.430 1.00 24.33 H new ATOM 0 HD3 LYS A 48 0.398 -9.043 -17.342 1.00 24.33 H new ATOM 0 HE2 LYS A 48 -0.854 -7.168 -17.238 1.00 22.24 H new ATOM 0 HE3 LYS A 48 0.535 -6.187 -16.813 1.00 22.24 H new ATOM 0 HZ1 LYS A 48 -0.449 -5.461 -18.887 1.00 41.50 H new ATOM 0 HZ2 LYS A 48 1.121 -6.047 -19.164 1.00 41.50 H new ATOM 0 HZ3 LYS A 48 -0.225 -6.997 -19.576 1.00 41.50 H new ATOM 726 N ARG A 49 5.667 -4.738 -15.848 1.00 52.50 N ATOM 727 CA ARG A 49 6.889 -4.083 -16.299 1.00 53.24 C ATOM 728 C ARG A 49 7.800 -3.759 -15.119 1.00 53.50 C ATOM 729 O ARG A 49 7.329 -3.461 -14.021 1.00 72.31 O ATOM 730 CB ARG A 49 6.553 -2.802 -17.065 1.00 42.24 C ATOM 731 CG ARG A 49 5.909 -3.053 -18.419 1.00 12.41 C ATOM 732 CD ARG A 49 6.784 -3.932 -19.298 1.00 41.34 C ATOM 733 NE ARG A 49 8.136 -3.396 -19.435 1.00 53.32 N ATOM 734 CZ ARG A 49 9.170 -4.111 -19.863 1.00 22.03 C ATOM 735 NH1 ARG A 49 9.008 -5.385 -20.194 1.00 2.43 N ATOM 736 NH2 ARG A 49 10.370 -3.552 -19.960 1.00 73.34 N ATOM 0 H ARG A 49 5.228 -4.300 -15.038 1.00 52.50 H new ATOM 0 HA ARG A 49 7.415 -4.768 -16.964 1.00 53.24 H new ATOM 0 HB2 ARG A 49 5.882 -2.193 -16.460 1.00 42.24 H new ATOM 0 HB3 ARG A 49 7.466 -2.224 -17.208 1.00 42.24 H new ATOM 0 HG2 ARG A 49 4.938 -3.529 -18.279 1.00 12.41 H new ATOM 0 HG3 ARG A 49 5.729 -2.102 -18.919 1.00 12.41 H new ATOM 0 HD2 ARG A 49 6.833 -4.935 -18.873 1.00 41.34 H new ATOM 0 HD3 ARG A 49 6.329 -4.025 -20.284 1.00 41.34 H new ATOM 0 HE ARG A 49 8.295 -2.419 -19.188 1.00 53.32 H new ATOM 0 HH11 ARG A 49 8.087 -5.818 -20.120 1.00 2.43 H new ATOM 0 HH12 ARG A 49 9.804 -5.932 -20.522 1.00 2.43 H new ATOM 0 HH21 ARG A 49 10.498 -2.573 -19.706 1.00 73.34 H new ATOM 0 HH22 ARG A 49 11.164 -4.102 -20.289 1.00 73.34 H new ATOM 750 N VAL A 50 9.107 -3.818 -15.353 1.00 31.51 N ATOM 751 CA VAL A 50 10.084 -3.531 -14.310 1.00 2.21 C ATOM 752 C VAL A 50 10.790 -2.205 -14.569 1.00 11.53 C ATOM 753 O VAL A 50 11.219 -1.926 -15.689 1.00 15.24 O ATOM 754 CB VAL A 50 11.138 -4.649 -14.205 1.00 4.22 C ATOM 755 CG1 VAL A 50 11.631 -4.785 -12.772 1.00 64.23 C ATOM 756 CG2 VAL A 50 10.569 -5.966 -14.709 1.00 63.33 C ATOM 0 H VAL A 50 9.514 -4.062 -16.256 1.00 31.51 H new ATOM 0 HA VAL A 50 9.535 -3.470 -13.370 1.00 2.21 H new ATOM 0 HB VAL A 50 11.988 -4.383 -14.833 1.00 4.22 H new ATOM 0 HG11 VAL A 50 12.375 -5.580 -12.717 1.00 64.23 H new ATOM 0 HG12 VAL A 50 12.080 -3.845 -12.451 1.00 64.23 H new ATOM 0 HG13 VAL A 50 10.792 -5.028 -12.120 1.00 64.23 H new ATOM 0 HG21 VAL A 50 11.327 -6.745 -14.628 1.00 63.33 H new ATOM 0 HG22 VAL A 50 9.701 -6.240 -14.110 1.00 63.33 H new ATOM 0 HG23 VAL A 50 10.270 -5.858 -15.752 1.00 63.33 H new ATOM 766 N ASP A 51 10.908 -1.390 -13.526 1.00 34.12 N ATOM 767 CA ASP A 51 11.563 -0.092 -13.639 1.00 63.52 C ATOM 768 C ASP A 51 12.580 0.103 -12.518 1.00 74.44 C ATOM 769 O ASP A 51 12.372 -0.350 -11.392 1.00 42.40 O ATOM 770 CB ASP A 51 10.526 1.031 -13.606 1.00 4.44 C ATOM 771 CG ASP A 51 9.423 0.832 -14.626 1.00 43.13 C ATOM 772 OD1 ASP A 51 8.275 0.564 -14.215 1.00 30.34 O ATOM 773 OD2 ASP A 51 9.708 0.945 -15.837 1.00 0.23 O ATOM 0 H ASP A 51 10.558 -1.606 -12.592 1.00 34.12 H new ATOM 0 HA ASP A 51 12.090 -0.060 -14.592 1.00 63.52 H new ATOM 0 HB2 ASP A 51 10.089 1.088 -12.609 1.00 4.44 H new ATOM 0 HB3 ASP A 51 11.021 1.984 -13.792 1.00 4.44 H new ATOM 778 N CYS A 52 13.679 0.778 -12.835 1.00 25.11 N ATOM 779 CA CYS A 52 14.730 1.032 -11.856 1.00 74.02 C ATOM 780 C CYS A 52 14.933 2.531 -11.653 1.00 34.31 C ATOM 781 O CYS A 52 14.108 3.341 -12.075 1.00 42.01 O ATOM 782 CB CYS A 52 16.041 0.385 -12.305 1.00 23.22 C ATOM 783 SG CYS A 52 16.226 -1.354 -11.793 1.00 10.33 S ATOM 0 H CYS A 52 13.866 1.159 -13.762 1.00 25.11 H new ATOM 0 HA CYS A 52 14.422 0.593 -10.907 1.00 74.02 H new ATOM 0 HB2 CYS A 52 16.108 0.442 -13.391 1.00 23.22 H new ATOM 0 HB3 CYS A 52 16.874 0.961 -11.903 1.00 23.22 H new ATOM 788 N GLN A 53 16.035 2.890 -11.004 1.00 4.20 N ATOM 789 CA GLN A 53 16.346 4.291 -10.745 1.00 22.04 C ATOM 790 C GLN A 53 16.605 5.041 -12.047 1.00 2.32 C ATOM 791 O GLN A 53 17.650 4.872 -12.677 1.00 12.22 O ATOM 792 CB GLN A 53 17.564 4.403 -9.826 1.00 45.44 C ATOM 793 CG GLN A 53 18.200 5.784 -9.825 1.00 13.51 C ATOM 794 CD GLN A 53 19.688 5.743 -10.110 1.00 60.43 C ATOM 795 OE1 GLN A 53 20.510 5.930 -9.212 1.00 74.14 O ATOM 796 NE2 GLN A 53 20.044 5.496 -11.366 1.00 34.43 N ATOM 0 H GLN A 53 16.727 2.231 -10.648 1.00 4.20 H new ATOM 0 HA GLN A 53 15.485 4.743 -10.252 1.00 22.04 H new ATOM 0 HB2 GLN A 53 17.266 4.149 -8.809 1.00 45.44 H new ATOM 0 HB3 GLN A 53 18.309 3.669 -10.133 1.00 45.44 H new ATOM 0 HG2 GLN A 53 17.708 6.407 -10.572 1.00 13.51 H new ATOM 0 HG3 GLN A 53 18.033 6.256 -8.857 1.00 13.51 H new ATOM 0 HE21 GLN A 53 19.330 5.347 -12.079 1.00 34.43 H new ATOM 0 HE22 GLN A 53 21.032 5.455 -11.618 1.00 34.43 H new ATOM 805 N THR A 54 15.647 5.872 -12.446 1.00 72.45 N ATOM 806 CA THR A 54 15.770 6.647 -13.674 1.00 62.14 C ATOM 807 C THR A 54 15.551 8.132 -13.411 1.00 45.31 C ATOM 808 O THR A 54 14.831 8.525 -12.494 1.00 14.33 O ATOM 809 CB THR A 54 14.765 6.173 -14.741 1.00 64.24 C ATOM 810 OG1 THR A 54 14.421 7.260 -15.608 1.00 23.05 O ATOM 811 CG2 THR A 54 13.507 5.618 -14.091 1.00 60.01 C ATOM 0 H THR A 54 14.777 6.025 -11.936 1.00 72.45 H new ATOM 0 HA THR A 54 16.783 6.492 -14.045 1.00 62.14 H new ATOM 0 HB THR A 54 15.234 5.380 -15.323 1.00 64.24 H new ATOM 0 HG1 THR A 54 13.670 6.997 -16.180 1.00 23.05 H new ATOM 0 HG21 THR A 54 12.812 5.290 -14.864 1.00 60.01 H new ATOM 0 HG22 THR A 54 13.769 4.772 -13.455 1.00 60.01 H new ATOM 0 HG23 THR A 54 13.037 6.394 -13.487 1.00 60.01 H new ATOM 819 N PRO A 55 16.187 8.980 -14.234 1.00 71.21 N ATOM 820 CA PRO A 55 16.076 10.436 -14.110 1.00 53.23 C ATOM 821 C PRO A 55 14.691 10.947 -14.494 1.00 62.35 C ATOM 822 O PRO A 55 14.147 10.573 -15.533 1.00 73.44 O ATOM 823 CB PRO A 55 17.129 10.957 -15.091 1.00 71.05 C ATOM 824 CG PRO A 55 17.282 9.868 -16.096 1.00 60.32 C ATOM 825 CD PRO A 55 17.062 8.581 -15.349 1.00 42.42 C ATOM 0 HA PRO A 55 16.227 10.770 -13.084 1.00 53.23 H new ATOM 0 HB2 PRO A 55 16.807 11.887 -15.560 1.00 71.05 H new ATOM 0 HB3 PRO A 55 18.072 11.165 -14.586 1.00 71.05 H new ATOM 0 HG2 PRO A 55 16.559 9.979 -16.904 1.00 60.32 H new ATOM 0 HG3 PRO A 55 18.273 9.892 -16.549 1.00 60.32 H new ATOM 0 HD2 PRO A 55 16.592 7.826 -15.979 1.00 42.42 H new ATOM 0 HD3 PRO A 55 18.001 8.158 -14.992 1.00 42.42 H new ATOM 833 N VAL A 56 14.126 11.804 -13.650 1.00 61.21 N ATOM 834 CA VAL A 56 12.805 12.367 -13.902 1.00 42.13 C ATOM 835 C VAL A 56 12.718 13.807 -13.408 1.00 62.24 C ATOM 836 O VAL A 56 13.729 14.501 -13.306 1.00 44.15 O ATOM 837 CB VAL A 56 11.701 11.535 -13.223 1.00 2.31 C ATOM 838 CG1 VAL A 56 11.719 11.752 -11.717 1.00 63.14 C ATOM 839 CG2 VAL A 56 10.339 11.883 -13.804 1.00 11.24 C ATOM 0 H VAL A 56 14.563 12.124 -12.785 1.00 61.21 H new ATOM 0 HA VAL A 56 12.653 12.346 -14.981 1.00 42.13 H new ATOM 0 HB VAL A 56 11.894 10.480 -13.416 1.00 2.31 H new ATOM 0 HG11 VAL A 56 10.932 11.156 -11.254 1.00 63.14 H new ATOM 0 HG12 VAL A 56 12.687 11.449 -11.317 1.00 63.14 H new ATOM 0 HG13 VAL A 56 11.551 12.807 -11.499 1.00 63.14 H new ATOM 0 HG21 VAL A 56 9.571 11.286 -13.313 1.00 11.24 H new ATOM 0 HG22 VAL A 56 10.134 12.941 -13.643 1.00 11.24 H new ATOM 0 HG23 VAL A 56 10.335 11.671 -14.873 1.00 11.24 H new TER 849 VAL A 56