USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=17 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= -0.384 F(o=-1.4,f=-0.39) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=-0.00156 F(o=-1,f=-0.39) USER MOD Set 2.1: A 15 TYR OH : rot -68:sc= 1.93 USER MOD Set 2.2: A 43 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 11 ASN : amide:sc= -1.84 K(o=-2.1,f=-2.9!) USER MOD Set 3.2: A 28 SER OG : rot 40:sc= -0.285 USER MOD Single : A 1 LYS N :NH3+ 153:sc=0.000187 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 130:sc= 0.0792 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.522 F(o=-1.3,f=-0.52) USER MOD Single : A 12 THR OG1 : rot -72:sc= 0.635 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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= -3.15 K(o=-3.2,f=-7.7!) USER MOD Single : A 22 HIS : no HE2:sc= -0.961 K(o=-0.96,f=-1.6) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0248 F(o=-1.9!,f=-0.025) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.532 F(o=-1.2,f=-0.53) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 46 HIS :FLIP no HD1:sc= -0.276 F(o=-1.8,f=-0.28) USER MOD Single : A 47 HIS : no HD1:sc= -0.0645 X(o=-0.065,f=-0.17) USER MOD Single : A 48 LYS NZ :NH3+ 155:sc= 0.03 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.03! C(o=-3!,f=-2.8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.937 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.815 -1.949 1.038 1.00 64.10 N ATOM 2 CA LYS A 1 3.757 -1.416 0.061 1.00 61.24 C ATOM 3 C LYS A 1 4.609 -2.531 -0.538 1.00 53.05 C ATOM 4 O LYS A 1 5.124 -3.387 0.181 1.00 51.00 O ATOM 5 CB LYS A 1 4.659 -0.365 0.711 1.00 13.32 C ATOM 6 CG LYS A 1 4.189 1.062 0.487 1.00 14.22 C ATOM 7 CD LYS A 1 4.723 1.627 -0.818 1.00 5.10 C ATOM 8 CE LYS A 1 3.596 2.068 -1.738 1.00 55.21 C ATOM 9 NZ LYS A 1 3.925 3.332 -2.453 1.00 42.13 N ATOM 0 H1 LYS A 1 2.586 -1.213 1.736 1.00 64.10 H new ATOM 0 H2 LYS A 1 1.945 -2.250 0.553 1.00 64.10 H new ATOM 0 H3 LYS A 1 3.241 -2.765 1.522 1.00 64.10 H new ATOM 0 HA LYS A 1 3.184 -0.949 -0.740 1.00 61.24 H new ATOM 0 HB2 LYS A 1 4.713 -0.557 1.783 1.00 13.32 H new ATOM 0 HB3 LYS A 1 5.670 -0.472 0.317 1.00 13.32 H new ATOM 0 HG2 LYS A 1 3.099 1.090 0.478 1.00 14.22 H new ATOM 0 HG3 LYS A 1 4.517 1.688 1.317 1.00 14.22 H new ATOM 0 HD2 LYS A 1 5.376 2.475 -0.608 1.00 5.10 H new ATOM 0 HD3 LYS A 1 5.330 0.874 -1.320 1.00 5.10 H new ATOM 0 HE2 LYS A 1 3.392 1.282 -2.465 1.00 55.21 H new ATOM 0 HE3 LYS A 1 2.685 2.207 -1.156 1.00 55.21 H new ATOM 0 HZ1 LYS A 1 3.131 3.599 -3.070 1.00 42.13 H new ATOM 0 HZ2 LYS A 1 4.094 4.089 -1.760 1.00 42.13 H new ATOM 0 HZ3 LYS A 1 4.780 3.193 -3.029 1.00 42.13 H new ATOM 23 N PHE A 2 4.754 -2.514 -1.859 1.00 53.23 N ATOM 24 CA PHE A 2 5.544 -3.523 -2.555 1.00 33.22 C ATOM 25 C PHE A 2 6.934 -2.990 -2.890 1.00 33.22 C ATOM 26 O PHE A 2 7.763 -3.701 -3.456 1.00 51.45 O ATOM 27 CB PHE A 2 4.832 -3.965 -3.835 1.00 42.14 C ATOM 28 CG PHE A 2 5.084 -3.056 -5.005 1.00 33.42 C ATOM 29 CD1 PHE A 2 6.228 -3.196 -5.774 1.00 12.22 C ATOM 30 CD2 PHE A 2 4.176 -2.063 -5.335 1.00 2.45 C ATOM 31 CE1 PHE A 2 6.462 -2.362 -6.851 1.00 1.32 C ATOM 32 CE2 PHE A 2 4.405 -1.226 -6.411 1.00 10.05 C ATOM 33 CZ PHE A 2 5.550 -1.375 -7.169 1.00 12.22 C ATOM 0 H PHE A 2 4.335 -1.812 -2.469 1.00 53.23 H new ATOM 0 HA PHE A 2 5.654 -4.382 -1.894 1.00 33.22 H new ATOM 0 HB2 PHE A 2 5.156 -4.973 -4.092 1.00 42.14 H new ATOM 0 HB3 PHE A 2 3.759 -4.013 -3.647 1.00 42.14 H new ATOM 0 HD1 PHE A 2 6.945 -3.966 -5.529 1.00 12.22 H new ATOM 0 HD2 PHE A 2 3.279 -1.942 -4.745 1.00 2.45 H new ATOM 0 HE1 PHE A 2 7.357 -2.482 -7.443 1.00 1.32 H new ATOM 0 HE2 PHE A 2 3.689 -0.456 -6.659 1.00 10.05 H new ATOM 0 HZ PHE A 2 5.732 -0.721 -8.009 1.00 12.22 H new ATOM 43 N GLY A 3 7.180 -1.733 -2.535 1.00 43.30 N ATOM 44 CA GLY A 3 8.470 -1.125 -2.806 1.00 52.32 C ATOM 45 C GLY A 3 9.597 -2.139 -2.824 1.00 14.54 C ATOM 46 O GLY A 3 9.677 -3.002 -1.951 1.00 65.22 O ATOM 0 H GLY A 3 6.510 -1.125 -2.065 1.00 43.30 H new ATOM 0 HA2 GLY A 3 8.432 -0.612 -3.767 1.00 52.32 H new ATOM 0 HA3 GLY A 3 8.678 -0.369 -2.049 1.00 52.32 H new ATOM 50 N GLY A 4 10.469 -2.035 -3.822 1.00 0.33 N ATOM 51 CA GLY A 4 11.584 -2.957 -3.931 1.00 71.25 C ATOM 52 C GLY A 4 12.925 -2.253 -3.890 1.00 45.13 C ATOM 53 O GLY A 4 12.989 -1.036 -3.721 1.00 2.14 O ATOM 0 H GLY A 4 10.423 -1.329 -4.557 1.00 0.33 H new ATOM 0 HA2 GLY A 4 11.533 -3.682 -3.118 1.00 71.25 H new ATOM 0 HA3 GLY A 4 11.499 -3.516 -4.863 1.00 71.25 H new ATOM 57 N GLU A 5 14.000 -3.020 -4.044 1.00 61.33 N ATOM 58 CA GLU A 5 15.347 -2.461 -4.021 1.00 73.42 C ATOM 59 C GLU A 5 16.004 -2.570 -5.394 1.00 4.41 C ATOM 60 O GLU A 5 15.658 -3.439 -6.194 1.00 52.02 O ATOM 61 CB GLU A 5 16.203 -3.179 -2.975 1.00 53.14 C ATOM 62 CG GLU A 5 15.481 -3.422 -1.661 1.00 33.32 C ATOM 63 CD GLU A 5 15.004 -4.854 -1.513 1.00 61.23 C ATOM 64 OE1 GLU A 5 15.861 -5.760 -1.449 1.00 62.44 O ATOM 65 OE2 GLU A 5 13.775 -5.069 -1.462 1.00 41.21 O ATOM 0 H GLU A 5 13.964 -4.029 -4.186 1.00 61.33 H new ATOM 0 HA GLU A 5 15.271 -1.406 -3.756 1.00 73.42 H new ATOM 0 HB2 GLU A 5 16.532 -4.135 -3.381 1.00 53.14 H new ATOM 0 HB3 GLU A 5 17.099 -2.589 -2.784 1.00 53.14 H new ATOM 0 HG2 GLU A 5 16.148 -3.178 -0.834 1.00 33.32 H new ATOM 0 HG3 GLU A 5 14.626 -2.749 -1.591 1.00 33.32 H new ATOM 72 N CYS A 6 16.955 -1.680 -5.660 1.00 21.24 N ATOM 73 CA CYS A 6 17.662 -1.673 -6.935 1.00 33.22 C ATOM 74 C CYS A 6 19.159 -1.886 -6.728 1.00 53.54 C ATOM 75 O CYS A 6 19.745 -1.363 -5.781 1.00 4.11 O ATOM 76 CB CYS A 6 17.419 -0.353 -7.669 1.00 1.01 C ATOM 77 SG CYS A 6 17.980 -0.352 -9.402 1.00 60.01 S ATOM 0 H CYS A 6 17.254 -0.954 -5.009 1.00 21.24 H new ATOM 0 HA CYS A 6 17.277 -2.493 -7.541 1.00 33.22 H new ATOM 0 HB2 CYS A 6 16.353 -0.126 -7.643 1.00 1.01 H new ATOM 0 HB3 CYS A 6 17.928 0.448 -7.133 1.00 1.01 H new ATOM 82 N SER A 7 19.770 -2.656 -7.622 1.00 43.13 N ATOM 83 CA SER A 7 21.198 -2.941 -7.537 1.00 11.32 C ATOM 84 C SER A 7 21.993 -2.013 -8.451 1.00 15.23 C ATOM 85 O SER A 7 21.465 -1.486 -9.431 1.00 15.32 O ATOM 86 CB SER A 7 21.472 -4.399 -7.909 1.00 73.12 C ATOM 87 OG SER A 7 22.859 -4.685 -7.863 1.00 32.44 O ATOM 0 H SER A 7 19.299 -3.094 -8.414 1.00 43.13 H new ATOM 0 HA SER A 7 21.516 -2.770 -6.509 1.00 11.32 H new ATOM 0 HB2 SER A 7 20.939 -5.059 -7.225 1.00 73.12 H new ATOM 0 HB3 SER A 7 21.089 -4.601 -8.909 1.00 73.12 H new ATOM 0 HG SER A 7 23.008 -5.496 -7.333 1.00 32.44 H new ATOM 93 N LEU A 8 23.265 -1.817 -8.123 1.00 31.42 N ATOM 94 CA LEU A 8 24.135 -0.953 -8.913 1.00 73.11 C ATOM 95 C LEU A 8 24.693 -1.700 -10.120 1.00 50.24 C ATOM 96 O LEU A 8 24.540 -1.261 -11.261 1.00 23.14 O ATOM 97 CB LEU A 8 25.282 -0.425 -8.050 1.00 62.14 C ATOM 98 CG LEU A 8 26.421 0.267 -8.799 1.00 44.43 C ATOM 99 CD1 LEU A 8 25.875 1.110 -9.941 1.00 52.21 C ATOM 100 CD2 LEU A 8 27.242 1.124 -7.847 1.00 4.51 C ATOM 0 H LEU A 8 23.717 -2.245 -7.315 1.00 31.42 H new ATOM 0 HA LEU A 8 23.542 -0.112 -9.272 1.00 73.11 H new ATOM 0 HB2 LEU A 8 24.871 0.277 -7.325 1.00 62.14 H new ATOM 0 HB3 LEU A 8 25.699 -1.259 -7.485 1.00 62.14 H new ATOM 0 HG LEU A 8 27.072 -0.500 -9.220 1.00 44.43 H new ATOM 0 HD11 LEU A 8 26.700 1.595 -10.462 1.00 52.21 H new ATOM 0 HD12 LEU A 8 25.331 0.471 -10.637 1.00 52.21 H new ATOM 0 HD13 LEU A 8 25.201 1.869 -9.543 1.00 52.21 H new ATOM 0 HD21 LEU A 8 28.048 1.609 -8.397 1.00 4.51 H new ATOM 0 HD22 LEU A 8 26.602 1.883 -7.397 1.00 4.51 H new ATOM 0 HD23 LEU A 8 27.665 0.495 -7.064 1.00 4.51 H new ATOM 112 N LYS A 9 25.339 -2.832 -9.862 1.00 50.15 N ATOM 113 CA LYS A 9 25.917 -3.643 -10.927 1.00 45.12 C ATOM 114 C LYS A 9 24.908 -4.663 -11.443 1.00 61.35 C ATOM 115 O LYS A 9 24.785 -4.873 -12.651 1.00 33.44 O ATOM 116 CB LYS A 9 27.173 -4.360 -10.425 1.00 74.32 C ATOM 117 CG LYS A 9 27.004 -4.994 -9.055 1.00 41.11 C ATOM 118 CD LYS A 9 27.830 -4.274 -8.002 1.00 50.24 C ATOM 119 CE LYS A 9 27.064 -4.128 -6.696 1.00 71.44 C ATOM 120 NZ LYS A 9 27.943 -4.332 -5.512 1.00 22.00 N ATOM 0 H LYS A 9 25.475 -3.209 -8.924 1.00 50.15 H new ATOM 0 HA LYS A 9 26.188 -2.980 -11.748 1.00 45.12 H new ATOM 0 HB2 LYS A 9 27.451 -5.132 -11.142 1.00 74.32 H new ATOM 0 HB3 LYS A 9 27.997 -3.648 -10.388 1.00 74.32 H new ATOM 0 HG2 LYS A 9 25.952 -4.973 -8.771 1.00 41.11 H new ATOM 0 HG3 LYS A 9 27.302 -6.042 -9.099 1.00 41.11 H new ATOM 0 HD2 LYS A 9 28.754 -4.825 -7.824 1.00 50.24 H new ATOM 0 HD3 LYS A 9 28.113 -3.288 -8.371 1.00 50.24 H new ATOM 0 HE2 LYS A 9 26.614 -3.136 -6.648 1.00 71.44 H new ATOM 0 HE3 LYS A 9 26.248 -4.850 -6.671 1.00 71.44 H new ATOM 0 HZ1 LYS A 9 27.384 -4.224 -4.642 1.00 22.00 H new ATOM 0 HZ2 LYS A 9 28.353 -5.287 -5.544 1.00 22.00 H new ATOM 0 HZ3 LYS A 9 28.708 -3.627 -5.522 1.00 22.00 H new ATOM 134 N HIS A 10 24.187 -5.294 -10.522 1.00 71.11 N ATOM 135 CA HIS A 10 23.186 -6.291 -10.885 1.00 62.31 C ATOM 136 C HIS A 10 21.807 -5.653 -11.019 1.00 32.13 C ATOM 137 O HIS A 10 20.786 -6.330 -10.906 1.00 31.03 O ATOM 138 CB HIS A 10 23.146 -7.407 -9.841 1.00 33.41 C ATOM 139 CG HIS A 10 24.484 -8.024 -9.571 1.00 13.33 C ATOM 140 ND1 HIS A 10 25.425 -7.725 -8.645 1.00 71.21 N flip ATOM 141 CD2 HIS A 10 24.987 -9.080 -10.300 1.00 64.13 C flip ATOM 142 CE1 HIS A 10 26.469 -8.598 -8.830 1.00 43.10 C flip ATOM 143 NE2 HIS A 10 26.179 -9.406 -9.834 1.00 30.32 N flip ATOM 0 H HIS A 10 24.277 -5.133 -9.519 1.00 71.11 H new ATOM 0 HA HIS A 10 23.465 -6.716 -11.849 1.00 62.31 H new ATOM 0 HB2 HIS A 10 22.745 -7.008 -8.910 1.00 33.41 H new ATOM 0 HB3 HIS A 10 22.459 -8.183 -10.177 1.00 33.41 H new ATOM 0 HD2 HIS A 10 24.485 -9.565 -11.124 1.00 64.13 H new ATOM 0 HE1 HIS A 10 27.379 -8.620 -8.249 1.00 43.10 H new ATOM 0 HE2 HIS A 10 26.774 -10.154 -10.189 1.00 30.32 H new ATOM 151 N ASN A 11 21.786 -4.346 -11.259 1.00 74.11 N ATOM 152 CA ASN A 11 20.531 -3.616 -11.407 1.00 24.54 C ATOM 153 C ASN A 11 19.346 -4.576 -11.446 1.00 55.52 C ATOM 154 O ASN A 11 18.887 -4.971 -12.519 1.00 2.32 O ATOM 155 CB ASN A 11 20.558 -2.767 -12.679 1.00 71.52 C ATOM 156 CG ASN A 11 20.646 -3.612 -13.936 1.00 11.12 C ATOM 157 OD1 ASN A 11 21.292 -4.660 -13.949 1.00 12.22 O ATOM 158 ND2 ASN A 11 19.995 -3.158 -15.000 1.00 50.44 N ATOM 0 H ASN A 11 22.623 -3.771 -11.355 1.00 74.11 H new ATOM 0 HA ASN A 11 20.416 -2.960 -10.544 1.00 24.54 H new ATOM 0 HB2 ASN A 11 19.660 -2.151 -12.721 1.00 71.52 H new ATOM 0 HB3 ASN A 11 21.409 -2.087 -12.641 1.00 71.52 H new ATOM 0 HD21 ASN A 11 20.018 -3.683 -15.874 1.00 50.44 H new ATOM 0 HD22 ASN A 11 19.472 -2.284 -14.943 1.00 50.44 H new ATOM 165 N THR A 12 18.852 -4.946 -10.269 1.00 34.41 N ATOM 166 CA THR A 12 17.720 -5.859 -10.168 1.00 72.01 C ATOM 167 C THR A 12 16.620 -5.276 -9.289 1.00 13.32 C ATOM 168 O THR A 12 16.863 -4.367 -8.493 1.00 75.55 O ATOM 169 CB THR A 12 18.148 -7.224 -9.597 1.00 70.12 C ATOM 170 OG1 THR A 12 19.229 -7.052 -8.674 1.00 41.32 O ATOM 171 CG2 THR A 12 18.572 -8.168 -10.712 1.00 60.12 C ATOM 0 H THR A 12 19.218 -4.627 -9.372 1.00 34.41 H new ATOM 0 HA THR A 12 17.337 -6.000 -11.179 1.00 72.01 H new ATOM 0 HB THR A 12 17.294 -7.660 -9.078 1.00 70.12 H new ATOM 0 HG1 THR A 12 20.047 -6.832 -9.166 1.00 41.32 H new ATOM 0 HG21 THR A 12 18.870 -9.125 -10.285 1.00 60.12 H new ATOM 0 HG22 THR A 12 17.738 -8.320 -11.397 1.00 60.12 H new ATOM 0 HG23 THR A 12 19.413 -7.736 -11.255 1.00 60.12 H new ATOM 179 N CYS A 13 15.409 -5.803 -9.436 1.00 20.11 N ATOM 180 CA CYS A 13 14.270 -5.335 -8.655 1.00 24.21 C ATOM 181 C CYS A 13 13.681 -6.468 -7.820 1.00 21.32 C ATOM 182 O CYS A 13 13.334 -7.527 -8.345 1.00 3.01 O ATOM 183 CB CYS A 13 13.197 -4.755 -9.577 1.00 55.13 C ATOM 184 SG CYS A 13 13.430 -2.992 -9.973 1.00 14.02 S ATOM 0 H CYS A 13 15.191 -6.555 -10.090 1.00 20.11 H new ATOM 0 HA CYS A 13 14.620 -4.554 -7.980 1.00 24.21 H new ATOM 0 HB2 CYS A 13 13.184 -5.326 -10.505 1.00 55.13 H new ATOM 0 HB3 CYS A 13 12.222 -4.885 -9.108 1.00 55.13 H new ATOM 189 N THR A 14 13.570 -6.239 -6.515 1.00 41.30 N ATOM 190 CA THR A 14 13.024 -7.239 -5.607 1.00 0.04 C ATOM 191 C THR A 14 11.868 -6.670 -4.792 1.00 40.53 C ATOM 192 O THR A 14 12.064 -5.803 -3.940 1.00 21.23 O ATOM 193 CB THR A 14 14.102 -7.771 -4.644 1.00 20.52 C ATOM 194 OG1 THR A 14 15.225 -8.258 -5.387 1.00 22.23 O ATOM 195 CG2 THR A 14 13.545 -8.885 -3.770 1.00 14.12 C ATOM 0 H THR A 14 13.851 -5.369 -6.064 1.00 41.30 H new ATOM 0 HA THR A 14 12.660 -8.060 -6.224 1.00 0.04 H new ATOM 0 HB THR A 14 14.420 -6.950 -4.001 1.00 20.52 H new ATOM 0 HG1 THR A 14 15.907 -8.593 -4.768 1.00 22.23 H new ATOM 0 HG21 THR A 14 14.324 -9.245 -3.098 1.00 14.12 H new ATOM 0 HG22 THR A 14 12.709 -8.504 -3.184 1.00 14.12 H new ATOM 0 HG23 THR A 14 13.202 -9.705 -4.401 1.00 14.12 H new ATOM 203 N TYR A 15 10.664 -7.162 -5.060 1.00 14.43 N ATOM 204 CA TYR A 15 9.475 -6.700 -4.352 1.00 41.13 C ATOM 205 C TYR A 15 8.714 -7.873 -3.742 1.00 25.03 C ATOM 206 O TYR A 15 8.922 -9.027 -4.119 1.00 60.10 O ATOM 207 CB TYR A 15 8.561 -5.923 -5.301 1.00 73.21 C ATOM 208 CG TYR A 15 8.093 -6.733 -6.489 1.00 74.00 C ATOM 209 CD1 TYR A 15 8.894 -6.877 -7.615 1.00 75.04 C ATOM 210 CD2 TYR A 15 6.849 -7.353 -6.486 1.00 24.22 C ATOM 211 CE1 TYR A 15 8.470 -7.615 -8.703 1.00 71.45 C ATOM 212 CE2 TYR A 15 6.418 -8.095 -7.569 1.00 2.43 C ATOM 213 CZ TYR A 15 7.232 -8.223 -8.675 1.00 53.41 C ATOM 214 OH TYR A 15 6.805 -8.959 -9.756 1.00 62.14 O ATOM 0 H TYR A 15 10.485 -7.880 -5.762 1.00 14.43 H new ATOM 0 HA TYR A 15 9.796 -6.040 -3.546 1.00 41.13 H new ATOM 0 HB2 TYR A 15 7.691 -5.570 -4.747 1.00 73.21 H new ATOM 0 HB3 TYR A 15 9.090 -5.040 -5.660 1.00 73.21 H new ATOM 0 HD1 TYR A 15 9.865 -6.404 -7.640 1.00 75.04 H new ATOM 0 HD2 TYR A 15 6.208 -7.253 -5.622 1.00 24.22 H new ATOM 0 HE1 TYR A 15 9.104 -7.715 -9.571 1.00 71.45 H new ATOM 0 HE2 TYR A 15 5.449 -8.572 -7.550 1.00 2.43 H new ATOM 0 HH TYR A 15 6.653 -8.362 -10.519 1.00 62.14 H new ATOM 224 N LEU A 16 7.832 -7.569 -2.796 1.00 60.43 N ATOM 225 CA LEU A 16 7.038 -8.597 -2.132 1.00 61.41 C ATOM 226 C LEU A 16 5.548 -8.288 -2.237 1.00 43.53 C ATOM 227 O LEU A 16 5.082 -7.257 -1.752 1.00 54.54 O ATOM 228 CB LEU A 16 7.444 -8.713 -0.662 1.00 1.32 C ATOM 229 CG LEU A 16 7.256 -7.455 0.187 1.00 44.31 C ATOM 230 CD1 LEU A 16 6.061 -7.610 1.114 1.00 52.30 C ATOM 231 CD2 LEU A 16 8.517 -7.157 0.985 1.00 3.30 C ATOM 0 H LEU A 16 7.649 -6.619 -2.472 1.00 60.43 H new ATOM 0 HA LEU A 16 7.229 -9.547 -2.631 1.00 61.41 H new ATOM 0 HB2 LEU A 16 6.870 -9.522 -0.210 1.00 1.32 H new ATOM 0 HB3 LEU A 16 8.494 -9.004 -0.617 1.00 1.32 H new ATOM 0 HG LEU A 16 7.065 -6.615 -0.481 1.00 44.31 H new ATOM 0 HD11 LEU A 16 5.943 -6.705 1.710 1.00 52.30 H new ATOM 0 HD12 LEU A 16 5.160 -7.775 0.522 1.00 52.30 H new ATOM 0 HD13 LEU A 16 6.221 -8.462 1.775 1.00 52.30 H new ATOM 0 HD21 LEU A 16 8.365 -6.259 1.583 1.00 3.30 H new ATOM 0 HD22 LEU A 16 8.739 -7.998 1.642 1.00 3.30 H new ATOM 0 HD23 LEU A 16 9.352 -7.001 0.302 1.00 3.30 H new ATOM 243 N LYS A 17 4.805 -9.188 -2.872 1.00 44.22 N ATOM 244 CA LYS A 17 3.367 -9.014 -3.039 1.00 4.33 C ATOM 245 C LYS A 17 2.597 -9.839 -2.013 1.00 1.22 C ATOM 246 O LYS A 17 2.334 -11.022 -2.224 1.00 44.03 O ATOM 247 CB LYS A 17 2.945 -9.416 -4.453 1.00 54.25 C ATOM 248 CG LYS A 17 3.465 -10.778 -4.880 1.00 15.33 C ATOM 249 CD LYS A 17 2.405 -11.570 -5.627 1.00 62.04 C ATOM 250 CE LYS A 17 1.592 -12.442 -4.683 1.00 72.23 C ATOM 251 NZ LYS A 17 0.907 -13.551 -5.404 1.00 62.00 N ATOM 0 H LYS A 17 5.175 -10.046 -3.280 1.00 44.22 H new ATOM 0 HA LYS A 17 3.133 -7.961 -2.882 1.00 4.33 H new ATOM 0 HB2 LYS A 17 1.857 -9.418 -4.511 1.00 54.25 H new ATOM 0 HB3 LYS A 17 3.301 -8.664 -5.157 1.00 54.25 H new ATOM 0 HG2 LYS A 17 4.341 -10.651 -5.516 1.00 15.33 H new ATOM 0 HG3 LYS A 17 3.787 -11.337 -4.002 1.00 15.33 H new ATOM 0 HD2 LYS A 17 1.741 -10.885 -6.153 1.00 62.04 H new ATOM 0 HD3 LYS A 17 2.881 -12.195 -6.382 1.00 62.04 H new ATOM 0 HE2 LYS A 17 2.247 -12.857 -3.917 1.00 72.23 H new ATOM 0 HE3 LYS A 17 0.850 -11.829 -4.171 1.00 72.23 H new ATOM 0 HZ1 LYS A 17 0.363 -14.122 -4.726 1.00 62.00 H new ATOM 0 HZ2 LYS A 17 0.263 -13.155 -6.118 1.00 62.00 H new ATOM 0 HZ3 LYS A 17 1.616 -14.151 -5.872 1.00 62.00 H new ATOM 265 N GLY A 18 2.236 -9.205 -0.901 1.00 23.43 N ATOM 266 CA GLY A 18 1.498 -9.896 0.140 1.00 24.55 C ATOM 267 C GLY A 18 2.407 -10.483 1.203 1.00 74.11 C ATOM 268 O GLY A 18 2.780 -9.801 2.156 1.00 11.11 O ATOM 0 H GLY A 18 2.441 -8.226 -0.703 1.00 23.43 H new ATOM 0 HA2 GLY A 18 0.799 -9.202 0.607 1.00 24.55 H new ATOM 0 HA3 GLY A 18 0.905 -10.694 -0.308 1.00 24.55 H new ATOM 272 N GLY A 19 2.762 -11.754 1.040 1.00 41.03 N ATOM 273 CA GLY A 19 3.628 -12.411 2.001 1.00 33.52 C ATOM 274 C GLY A 19 4.723 -13.222 1.336 1.00 14.14 C ATOM 275 O GLY A 19 5.183 -14.224 1.884 1.00 64.15 O ATOM 0 H GLY A 19 2.465 -12.340 0.260 1.00 41.03 H new ATOM 0 HA2 GLY A 19 4.079 -11.661 2.651 1.00 33.52 H new ATOM 0 HA3 GLY A 19 3.031 -13.065 2.636 1.00 33.52 H new ATOM 279 N LYS A 20 5.140 -12.789 0.152 1.00 62.45 N ATOM 280 CA LYS A 20 6.188 -13.481 -0.590 1.00 74.24 C ATOM 281 C LYS A 20 6.994 -12.500 -1.436 1.00 20.43 C ATOM 282 O LYS A 20 6.438 -11.582 -2.036 1.00 45.41 O ATOM 283 CB LYS A 20 5.578 -14.562 -1.486 1.00 51.34 C ATOM 284 CG LYS A 20 6.356 -15.866 -1.482 1.00 2.01 C ATOM 285 CD LYS A 20 5.428 -17.069 -1.447 1.00 4.22 C ATOM 286 CE LYS A 20 4.766 -17.222 -0.086 1.00 62.52 C ATOM 287 NZ LYS A 20 4.076 -18.535 0.050 1.00 53.24 N ATOM 0 H LYS A 20 4.769 -11.962 -0.315 1.00 62.45 H new ATOM 0 HA LYS A 20 6.859 -13.950 0.130 1.00 74.24 H new ATOM 0 HB2 LYS A 20 4.556 -14.757 -1.161 1.00 51.34 H new ATOM 0 HB3 LYS A 20 5.521 -14.186 -2.507 1.00 51.34 H new ATOM 0 HG2 LYS A 20 6.986 -15.917 -2.370 1.00 2.01 H new ATOM 0 HG3 LYS A 20 7.020 -15.892 -0.618 1.00 2.01 H new ATOM 0 HD2 LYS A 20 4.662 -16.962 -2.215 1.00 4.22 H new ATOM 0 HD3 LYS A 20 5.992 -17.972 -1.682 1.00 4.22 H new ATOM 0 HE2 LYS A 20 5.518 -17.124 0.697 1.00 62.52 H new ATOM 0 HE3 LYS A 20 4.046 -16.417 0.061 1.00 62.52 H new ATOM 0 HZ1 LYS A 20 3.638 -18.601 0.991 1.00 53.24 H new ATOM 0 HZ2 LYS A 20 3.341 -18.618 -0.681 1.00 53.24 H new ATOM 0 HZ3 LYS A 20 4.767 -19.304 -0.065 1.00 53.24 H new ATOM 301 N ASN A 21 8.307 -12.703 -1.479 1.00 32.45 N ATOM 302 CA ASN A 21 9.189 -11.837 -2.252 1.00 24.15 C ATOM 303 C ASN A 21 9.418 -12.402 -3.650 1.00 71.02 C ATOM 304 O ASN A 21 9.323 -13.611 -3.867 1.00 13.44 O ATOM 305 CB ASN A 21 10.529 -11.667 -1.533 1.00 23.33 C ATOM 306 CG ASN A 21 11.045 -10.243 -1.600 1.00 41.21 C ATOM 307 OD1 ASN A 21 10.316 -9.324 -1.973 1.00 13.44 O ATOM 308 ND2 ASN A 21 12.309 -10.054 -1.239 1.00 50.30 N ATOM 0 H ASN A 21 8.783 -13.459 -0.988 1.00 32.45 H new ATOM 0 HA ASN A 21 8.709 -10.863 -2.347 1.00 24.15 H new ATOM 0 HB2 ASN A 21 10.418 -11.961 -0.489 1.00 23.33 H new ATOM 0 HB3 ASN A 21 11.264 -12.338 -1.977 1.00 23.33 H new ATOM 0 HD21 ASN A 21 12.712 -9.117 -1.264 1.00 50.30 H new ATOM 0 HD22 ASN A 21 12.877 -10.845 -0.936 1.00 50.30 H new ATOM 315 N HIS A 22 9.720 -11.519 -4.597 1.00 25.31 N ATOM 316 CA HIS A 22 9.964 -11.930 -5.975 1.00 41.22 C ATOM 317 C HIS A 22 11.270 -11.337 -6.496 1.00 11.11 C ATOM 318 O HIS A 22 11.861 -10.460 -5.865 1.00 31.31 O ATOM 319 CB HIS A 22 8.802 -11.499 -6.871 1.00 21.22 C ATOM 320 CG HIS A 22 7.502 -12.155 -6.521 1.00 14.40 C ATOM 321 ND1 HIS A 22 6.847 -13.026 -7.366 1.00 14.33 N ATOM 322 CD2 HIS A 22 6.735 -12.063 -5.409 1.00 60.21 C ATOM 323 CE1 HIS A 22 5.733 -13.440 -6.789 1.00 74.44 C ATOM 324 NE2 HIS A 22 5.642 -12.871 -5.601 1.00 34.42 N ATOM 0 H HIS A 22 9.802 -10.515 -4.435 1.00 25.31 H new ATOM 0 HA HIS A 22 10.045 -13.017 -5.995 1.00 41.22 H new ATOM 0 HB2 HIS A 22 8.684 -10.418 -6.804 1.00 21.22 H new ATOM 0 HB3 HIS A 22 9.048 -11.729 -7.908 1.00 21.22 H new ATOM 0 HD1 HIS A 22 7.172 -13.307 -8.291 1.00 14.33 H new ATOM 0 HD2 HIS A 22 6.944 -11.465 -4.534 1.00 60.21 H new ATOM 0 HE1 HIS A 22 5.018 -14.127 -7.217 1.00 74.44 H new ATOM 332 N VAL A 23 11.715 -11.822 -7.651 1.00 4.43 N ATOM 333 CA VAL A 23 12.951 -11.340 -8.256 1.00 40.44 C ATOM 334 C VAL A 23 12.750 -11.018 -9.733 1.00 62.10 C ATOM 335 O VAL A 23 12.224 -11.833 -10.491 1.00 12.10 O ATOM 336 CB VAL A 23 14.085 -12.373 -8.117 1.00 12.33 C ATOM 337 CG1 VAL A 23 15.346 -11.879 -8.809 1.00 10.42 C ATOM 338 CG2 VAL A 23 14.354 -12.672 -6.650 1.00 23.41 C ATOM 0 H VAL A 23 11.238 -12.548 -8.186 1.00 4.43 H new ATOM 0 HA VAL A 23 13.231 -10.431 -7.723 1.00 40.44 H new ATOM 0 HB VAL A 23 13.773 -13.298 -8.602 1.00 12.33 H new ATOM 0 HG11 VAL A 23 16.136 -12.622 -8.700 1.00 10.42 H new ATOM 0 HG12 VAL A 23 15.141 -11.720 -9.868 1.00 10.42 H new ATOM 0 HG13 VAL A 23 15.666 -10.941 -8.356 1.00 10.42 H new ATOM 0 HG21 VAL A 23 15.158 -13.404 -6.569 1.00 23.41 H new ATOM 0 HG22 VAL A 23 14.646 -11.754 -6.139 1.00 23.41 H new ATOM 0 HG23 VAL A 23 13.451 -13.073 -6.189 1.00 23.41 H new ATOM 348 N VAL A 24 13.174 -9.824 -10.136 1.00 71.31 N ATOM 349 CA VAL A 24 13.042 -9.395 -11.523 1.00 44.32 C ATOM 350 C VAL A 24 14.250 -8.574 -11.961 1.00 65.53 C ATOM 351 O VAL A 24 14.876 -7.891 -11.152 1.00 21.31 O ATOM 352 CB VAL A 24 11.765 -8.560 -11.733 1.00 42.25 C ATOM 353 CG1 VAL A 24 10.570 -9.466 -11.987 1.00 23.21 C ATOM 354 CG2 VAL A 24 11.516 -7.657 -10.534 1.00 73.55 C ATOM 0 H VAL A 24 13.612 -9.137 -9.522 1.00 71.31 H new ATOM 0 HA VAL A 24 12.980 -10.299 -12.130 1.00 44.32 H new ATOM 0 HB VAL A 24 11.904 -7.929 -12.611 1.00 42.25 H new ATOM 0 HG11 VAL A 24 9.677 -8.858 -12.133 1.00 23.21 H new ATOM 0 HG12 VAL A 24 10.751 -10.065 -12.879 1.00 23.21 H new ATOM 0 HG13 VAL A 24 10.424 -10.125 -11.131 1.00 23.21 H new ATOM 0 HG21 VAL A 24 10.610 -7.074 -10.699 1.00 73.55 H new ATOM 0 HG22 VAL A 24 11.397 -8.266 -9.638 1.00 73.55 H new ATOM 0 HG23 VAL A 24 12.362 -6.983 -10.404 1.00 73.55 H new ATOM 364 N ASN A 25 14.573 -8.647 -13.249 1.00 34.03 N ATOM 365 CA ASN A 25 15.707 -7.911 -13.795 1.00 53.25 C ATOM 366 C ASN A 25 15.254 -6.585 -14.399 1.00 43.23 C ATOM 367 O ASN A 25 14.140 -6.470 -14.910 1.00 35.53 O ATOM 368 CB ASN A 25 16.422 -8.749 -14.856 1.00 61.55 C ATOM 369 CG ASN A 25 17.917 -8.498 -14.880 1.00 65.25 C ATOM 370 OD1 ASN A 25 18.306 -7.276 -15.224 1.00 41.25 O flip ATOM 371 ND2 ASN A 25 18.713 -9.393 -14.593 1.00 4.22 N flip ATOM 0 H ASN A 25 14.065 -9.208 -13.933 1.00 34.03 H new ATOM 0 HA ASN A 25 16.399 -7.702 -12.980 1.00 53.25 H new ATOM 0 HB2 ASN A 25 16.237 -9.806 -14.666 1.00 61.55 H new ATOM 0 HB3 ASN A 25 16.003 -8.523 -15.837 1.00 61.55 H new ATOM 0 HD21 ASN A 25 18.369 -10.318 -14.334 1.00 4.22 H new ATOM 0 HD22 ASN A 25 19.716 -9.209 -14.614 1.00 4.22 H new ATOM 378 N CYS A 26 16.127 -5.585 -14.338 1.00 1.30 N ATOM 379 CA CYS A 26 15.819 -4.266 -14.878 1.00 62.12 C ATOM 380 C CYS A 26 16.475 -4.070 -16.242 1.00 24.21 C ATOM 381 O CYS A 26 17.692 -4.188 -16.380 1.00 2.22 O ATOM 382 CB CYS A 26 16.287 -3.175 -13.913 1.00 51.34 C ATOM 383 SG CYS A 26 14.958 -2.473 -12.883 1.00 60.44 S ATOM 0 H CYS A 26 17.054 -5.663 -13.920 1.00 1.30 H new ATOM 0 HA CYS A 26 14.738 -4.194 -15.001 1.00 62.12 H new ATOM 0 HB2 CYS A 26 17.058 -3.587 -13.262 1.00 51.34 H new ATOM 0 HB3 CYS A 26 16.750 -2.372 -14.486 1.00 51.34 H new ATOM 388 N GLY A 27 15.659 -3.770 -17.248 1.00 22.02 N ATOM 389 CA GLY A 27 16.178 -3.562 -18.587 1.00 73.32 C ATOM 390 C GLY A 27 16.748 -2.171 -18.779 1.00 23.22 C ATOM 391 O GLY A 27 16.199 -1.365 -19.530 1.00 33.43 O ATOM 0 H GLY A 27 14.648 -3.667 -17.159 1.00 22.02 H new ATOM 0 HA2 GLY A 27 16.953 -4.300 -18.791 1.00 73.32 H new ATOM 0 HA3 GLY A 27 15.381 -3.728 -19.312 1.00 73.32 H new ATOM 395 N SER A 28 17.853 -1.887 -18.097 1.00 23.33 N ATOM 396 CA SER A 28 18.496 -0.582 -18.191 1.00 53.32 C ATOM 397 C SER A 28 19.205 -0.421 -19.532 1.00 62.13 C ATOM 398 O SER A 28 20.053 -1.234 -19.900 1.00 33.13 O ATOM 399 CB SER A 28 19.495 -0.397 -17.047 1.00 70.54 C ATOM 400 OG SER A 28 20.477 -1.419 -17.059 1.00 20.03 O ATOM 0 H SER A 28 18.322 -2.544 -17.473 1.00 23.33 H new ATOM 0 HA SER A 28 17.723 0.182 -18.115 1.00 53.32 H new ATOM 0 HB2 SER A 28 19.977 0.577 -17.135 1.00 70.54 H new ATOM 0 HB3 SER A 28 18.967 -0.406 -16.093 1.00 70.54 H new ATOM 0 HG SER A 28 20.737 -1.612 -17.984 1.00 20.03 H new ATOM 406 N ALA A 29 18.852 0.634 -20.259 1.00 13.11 N ATOM 407 CA ALA A 29 19.455 0.904 -21.558 1.00 70.41 C ATOM 408 C ALA A 29 20.507 2.003 -21.457 1.00 61.24 C ATOM 409 O ALA A 29 21.704 1.743 -21.580 1.00 33.32 O ATOM 410 CB ALA A 29 18.384 1.287 -22.568 1.00 74.12 C ATOM 0 H ALA A 29 18.151 1.316 -19.970 1.00 13.11 H new ATOM 0 HA ALA A 29 19.950 -0.006 -21.897 1.00 70.41 H new ATOM 0 HB1 ALA A 29 18.849 1.486 -23.534 1.00 74.12 H new ATOM 0 HB2 ALA A 29 17.671 0.469 -22.670 1.00 74.12 H new ATOM 0 HB3 ALA A 29 17.863 2.181 -22.225 1.00 74.12 H new ATOM 416 N ALA A 30 20.053 3.232 -21.234 1.00 71.33 N ATOM 417 CA ALA A 30 20.956 4.370 -21.116 1.00 14.00 C ATOM 418 C ALA A 30 21.108 4.801 -19.661 1.00 54.22 C ATOM 419 O ALA A 30 22.166 4.626 -19.060 1.00 3.13 O ATOM 420 CB ALA A 30 20.455 5.531 -21.963 1.00 21.30 C ATOM 0 H ALA A 30 19.065 3.465 -21.131 1.00 71.33 H new ATOM 0 HA ALA A 30 21.936 4.064 -21.482 1.00 14.00 H new ATOM 0 HB1 ALA A 30 21.139 6.374 -21.865 1.00 21.30 H new ATOM 0 HB2 ALA A 30 20.404 5.224 -23.008 1.00 21.30 H new ATOM 0 HB3 ALA A 30 19.463 5.828 -21.623 1.00 21.30 H new ATOM 426 N ASN A 31 20.043 5.366 -19.102 1.00 14.40 N ATOM 427 CA ASN A 31 20.059 5.824 -17.717 1.00 53.03 C ATOM 428 C ASN A 31 19.089 5.012 -16.865 1.00 31.44 C ATOM 429 O ASN A 31 18.969 5.233 -15.659 1.00 54.04 O ATOM 430 CB ASN A 31 19.698 7.309 -17.645 1.00 1.21 C ATOM 431 CG ASN A 31 18.683 7.710 -18.698 1.00 61.31 C ATOM 432 OD1 ASN A 31 17.529 7.054 -18.687 1.00 64.50 O flip ATOM 433 ND2 ASN A 31 18.934 8.599 -19.512 1.00 34.34 N flip ATOM 0 H ASN A 31 19.158 5.518 -19.586 1.00 14.40 H new ATOM 0 HA ASN A 31 21.066 5.682 -17.325 1.00 53.03 H new ATOM 0 HB2 ASN A 31 19.300 7.536 -16.656 1.00 1.21 H new ATOM 0 HB3 ASN A 31 20.601 7.906 -17.769 1.00 1.21 H new ATOM 0 HD21 ASN A 31 19.835 9.077 -19.484 1.00 34.34 H new ATOM 0 HD22 ASN A 31 18.241 8.857 -20.215 1.00 34.34 H new ATOM 440 N LYS A 32 18.399 4.069 -17.498 1.00 41.23 N ATOM 441 CA LYS A 32 17.441 3.221 -16.799 1.00 52.23 C ATOM 442 C LYS A 32 18.142 2.342 -15.769 1.00 65.44 C ATOM 443 O LYS A 32 17.496 1.614 -15.016 1.00 21.33 O ATOM 444 CB LYS A 32 16.679 2.347 -17.798 1.00 31.01 C ATOM 445 CG LYS A 32 15.625 3.103 -18.588 1.00 43.44 C ATOM 446 CD LYS A 32 14.695 3.882 -17.674 1.00 53.41 C ATOM 447 CE LYS A 32 13.346 4.130 -18.332 1.00 34.54 C ATOM 448 NZ LYS A 32 12.242 3.437 -17.610 1.00 51.42 N ATOM 0 H LYS A 32 18.486 3.873 -18.495 1.00 41.23 H new ATOM 0 HA LYS A 32 16.734 3.867 -16.278 1.00 52.23 H new ATOM 0 HB2 LYS A 32 17.390 1.900 -18.493 1.00 31.01 H new ATOM 0 HB3 LYS A 32 16.200 1.528 -17.260 1.00 31.01 H new ATOM 0 HG2 LYS A 32 16.111 3.788 -19.283 1.00 43.44 H new ATOM 0 HG3 LYS A 32 15.044 2.401 -19.186 1.00 43.44 H new ATOM 0 HD2 LYS A 32 14.552 3.332 -16.744 1.00 53.41 H new ATOM 0 HD3 LYS A 32 15.154 4.835 -17.413 1.00 53.41 H new ATOM 0 HE2 LYS A 32 13.146 5.201 -18.359 1.00 34.54 H new ATOM 0 HE3 LYS A 32 13.377 3.785 -19.366 1.00 34.54 H new ATOM 0 HZ1 LYS A 32 11.339 3.630 -18.089 1.00 51.42 H new ATOM 0 HZ2 LYS A 32 12.419 2.412 -17.606 1.00 51.42 H new ATOM 0 HZ3 LYS A 32 12.196 3.784 -16.631 1.00 51.42 H new ATOM 462 N LYS A 33 19.469 2.415 -15.741 1.00 71.54 N ATOM 463 CA LYS A 33 20.259 1.627 -14.802 1.00 42.43 C ATOM 464 C LYS A 33 20.314 2.304 -13.436 1.00 53.13 C ATOM 465 O LYS A 33 19.829 3.423 -13.267 1.00 14.14 O ATOM 466 CB LYS A 33 21.678 1.427 -15.341 1.00 34.53 C ATOM 467 CG LYS A 33 22.349 2.715 -15.783 1.00 14.42 C ATOM 468 CD LYS A 33 23.685 2.915 -15.088 1.00 12.45 C ATOM 469 CE LYS A 33 24.140 4.365 -15.161 1.00 70.20 C ATOM 470 NZ LYS A 33 25.551 4.527 -14.713 1.00 32.44 N ATOM 0 H LYS A 33 20.020 3.012 -16.358 1.00 71.54 H new ATOM 0 HA LYS A 33 19.779 0.655 -14.688 1.00 42.43 H new ATOM 0 HB2 LYS A 33 22.287 0.956 -14.570 1.00 34.53 H new ATOM 0 HB3 LYS A 33 21.643 0.738 -16.185 1.00 34.53 H new ATOM 0 HG2 LYS A 33 22.499 2.696 -16.863 1.00 14.42 H new ATOM 0 HG3 LYS A 33 21.695 3.560 -15.566 1.00 14.42 H new ATOM 0 HD2 LYS A 33 23.603 2.611 -14.045 1.00 12.45 H new ATOM 0 HD3 LYS A 33 24.436 2.273 -15.549 1.00 12.45 H new ATOM 0 HE2 LYS A 33 24.040 4.726 -16.185 1.00 70.20 H new ATOM 0 HE3 LYS A 33 23.489 4.981 -14.541 1.00 70.20 H new ATOM 0 HZ1 LYS A 33 25.823 5.529 -14.778 1.00 32.44 H new ATOM 0 HZ2 LYS A 33 25.641 4.207 -13.728 1.00 32.44 H new ATOM 0 HZ3 LYS A 33 26.175 3.959 -15.320 1.00 32.44 H new ATOM 484 N CYS A 34 20.908 1.619 -12.465 1.00 42.11 N ATOM 485 CA CYS A 34 21.027 2.154 -11.114 1.00 64.21 C ATOM 486 C CYS A 34 22.476 2.513 -10.797 1.00 42.44 C ATOM 487 O CYS A 34 23.406 1.993 -11.414 1.00 42.22 O ATOM 488 CB CYS A 34 20.508 1.139 -10.094 1.00 15.11 C ATOM 489 SG CYS A 34 18.880 1.558 -9.392 1.00 13.25 S ATOM 0 H CYS A 34 21.315 0.692 -12.589 1.00 42.11 H new ATOM 0 HA CYS A 34 20.425 3.060 -11.055 1.00 64.21 H new ATOM 0 HB2 CYS A 34 20.446 0.161 -10.570 1.00 15.11 H new ATOM 0 HB3 CYS A 34 21.231 1.053 -9.283 1.00 15.11 H new ATOM 494 N LYS A 35 22.660 3.407 -9.831 1.00 65.32 N ATOM 495 CA LYS A 35 23.995 3.836 -9.430 1.00 12.12 C ATOM 496 C LYS A 35 24.287 3.429 -7.989 1.00 70.01 C ATOM 497 O LYS A 35 25.444 3.378 -7.571 1.00 74.41 O ATOM 498 CB LYS A 35 24.132 5.353 -9.580 1.00 74.11 C ATOM 499 CG LYS A 35 24.799 5.778 -10.876 1.00 62.15 C ATOM 500 CD LYS A 35 26.185 6.351 -10.629 1.00 33.45 C ATOM 501 CE LYS A 35 26.113 7.783 -10.122 1.00 23.12 C ATOM 502 NZ LYS A 35 27.431 8.471 -10.216 1.00 33.22 N ATOM 0 H LYS A 35 21.901 3.848 -9.311 1.00 65.32 H new ATOM 0 HA LYS A 35 24.718 3.346 -10.082 1.00 12.12 H new ATOM 0 HB2 LYS A 35 23.142 5.806 -9.525 1.00 74.11 H new ATOM 0 HB3 LYS A 35 24.708 5.742 -8.740 1.00 74.11 H new ATOM 0 HG2 LYS A 35 24.873 4.921 -11.546 1.00 62.15 H new ATOM 0 HG3 LYS A 35 24.181 6.523 -11.377 1.00 62.15 H new ATOM 0 HD2 LYS A 35 26.711 5.732 -9.902 1.00 33.45 H new ATOM 0 HD3 LYS A 35 26.763 6.319 -11.553 1.00 33.45 H new ATOM 0 HE2 LYS A 35 25.372 8.336 -10.700 1.00 23.12 H new ATOM 0 HE3 LYS A 35 25.775 7.785 -9.086 1.00 23.12 H new ATOM 0 HZ1 LYS A 35 27.341 9.444 -9.861 1.00 33.22 H new ATOM 0 HZ2 LYS A 35 28.132 7.958 -9.644 1.00 33.22 H new ATOM 0 HZ3 LYS A 35 27.742 8.492 -11.208 1.00 33.22 H new ATOM 516 N SER A 36 23.231 3.139 -7.235 1.00 44.11 N ATOM 517 CA SER A 36 23.375 2.739 -5.840 1.00 61.44 C ATOM 518 C SER A 36 22.630 1.435 -5.570 1.00 61.11 C ATOM 519 O SER A 36 21.455 1.296 -5.911 1.00 44.14 O ATOM 520 CB SER A 36 22.852 3.839 -4.915 1.00 44.22 C ATOM 521 OG SER A 36 23.774 4.912 -4.828 1.00 12.31 O ATOM 0 H SER A 36 22.267 3.174 -7.567 1.00 44.11 H new ATOM 0 HA SER A 36 24.435 2.581 -5.641 1.00 61.44 H new ATOM 0 HB2 SER A 36 21.895 4.206 -5.286 1.00 44.22 H new ATOM 0 HB3 SER A 36 22.672 3.428 -3.922 1.00 44.22 H new ATOM 0 HG SER A 36 23.416 5.603 -4.232 1.00 12.31 H new ATOM 527 N ASP A 37 23.322 0.482 -4.955 1.00 10.31 N ATOM 528 CA ASP A 37 22.727 -0.811 -4.637 1.00 1.30 C ATOM 529 C ASP A 37 21.592 -0.654 -3.630 1.00 4.25 C ATOM 530 O ASP A 37 20.666 -1.464 -3.592 1.00 25.35 O ATOM 531 CB ASP A 37 23.789 -1.762 -4.084 1.00 30.43 C ATOM 532 CG ASP A 37 24.301 -1.331 -2.724 1.00 1.34 C ATOM 533 OD1 ASP A 37 24.003 -2.025 -1.729 1.00 61.32 O ATOM 534 OD2 ASP A 37 25.001 -0.299 -2.654 1.00 14.13 O ATOM 0 H ASP A 37 24.295 0.581 -4.667 1.00 10.31 H new ATOM 0 HA ASP A 37 22.317 -1.231 -5.556 1.00 1.30 H new ATOM 0 HB2 ASP A 37 23.370 -2.766 -4.010 1.00 30.43 H new ATOM 0 HB3 ASP A 37 24.624 -1.816 -4.783 1.00 30.43 H new ATOM 539 N ARG A 38 21.672 0.393 -2.815 1.00 12.22 N ATOM 540 CA ARG A 38 20.653 0.655 -1.805 1.00 72.25 C ATOM 541 C ARG A 38 19.458 1.381 -2.415 1.00 55.33 C ATOM 542 O ARG A 38 18.378 1.426 -1.825 1.00 14.10 O ATOM 543 CB ARG A 38 21.239 1.485 -0.662 1.00 13.11 C ATOM 544 CG ARG A 38 22.512 0.899 -0.074 1.00 42.43 C ATOM 545 CD ARG A 38 22.298 -0.526 0.410 1.00 70.21 C ATOM 546 NE ARG A 38 21.241 -0.610 1.414 1.00 21.12 N ATOM 547 CZ ARG A 38 20.940 -1.724 2.073 1.00 2.52 C ATOM 548 NH1 ARG A 38 21.613 -2.841 1.835 1.00 0.13 N ATOM 549 NH2 ARG A 38 19.965 -1.721 2.973 1.00 53.53 N ATOM 0 H ARG A 38 22.432 1.073 -2.834 1.00 12.22 H new ATOM 0 HA ARG A 38 20.312 -0.303 -1.411 1.00 72.25 H new ATOM 0 HB2 ARG A 38 21.446 2.492 -1.025 1.00 13.11 H new ATOM 0 HB3 ARG A 38 20.493 1.578 0.128 1.00 13.11 H new ATOM 0 HG2 ARG A 38 23.302 0.914 -0.825 1.00 42.43 H new ATOM 0 HG3 ARG A 38 22.850 1.519 0.756 1.00 42.43 H new ATOM 0 HD2 ARG A 38 22.044 -1.162 -0.438 1.00 70.21 H new ATOM 0 HD3 ARG A 38 23.228 -0.910 0.830 1.00 70.21 H new ATOM 0 HE ARG A 38 20.704 0.232 1.621 1.00 21.12 H new ATOM 0 HH11 ARG A 38 22.364 -2.847 1.145 1.00 0.13 H new ATOM 0 HH12 ARG A 38 21.380 -3.695 2.342 1.00 0.13 H new ATOM 0 HH21 ARG A 38 19.446 -0.863 3.160 1.00 53.53 H new ATOM 0 HH22 ARG A 38 19.735 -2.577 3.478 1.00 53.53 H new ATOM 563 N HIS A 39 19.658 1.950 -3.600 1.00 64.40 N ATOM 564 CA HIS A 39 18.597 2.674 -4.290 1.00 41.21 C ATOM 565 C HIS A 39 17.328 1.832 -4.371 1.00 72.42 C ATOM 566 O HIS A 39 17.374 0.607 -4.249 1.00 3.14 O ATOM 567 CB HIS A 39 19.051 3.070 -5.695 1.00 63.14 C ATOM 568 CG HIS A 39 18.537 4.405 -6.137 1.00 41.43 C ATOM 569 ND1 HIS A 39 17.299 4.794 -6.522 1.00 42.12 N flip ATOM 570 CD2 HIS A 39 19.333 5.528 -6.221 1.00 41.25 C flip ATOM 571 CE1 HIS A 39 17.369 6.131 -6.828 1.00 52.12 C flip ATOM 572 NE2 HIS A 39 18.607 6.550 -6.637 1.00 12.22 N flip ATOM 0 H HIS A 39 20.545 1.923 -4.102 1.00 64.40 H new ATOM 0 HA HIS A 39 18.377 3.576 -3.720 1.00 41.21 H new ATOM 0 HB2 HIS A 39 20.141 3.081 -5.726 1.00 63.14 H new ATOM 0 HB3 HIS A 39 18.720 2.310 -6.403 1.00 63.14 H new ATOM 0 HD1 HIS A 39 16.469 4.204 -6.575 1.00 42.12 H new ATOM 0 HD2 HIS A 39 20.386 5.566 -5.984 1.00 41.25 H new ATOM 0 HE1 HIS A 39 16.546 6.741 -7.169 1.00 52.12 H new ATOM 580 N HIS A 40 16.195 2.495 -4.578 1.00 13.43 N ATOM 581 CA HIS A 40 14.912 1.807 -4.675 1.00 4.21 C ATOM 582 C HIS A 40 14.420 1.777 -6.119 1.00 21.13 C ATOM 583 O HIS A 40 14.805 2.615 -6.935 1.00 13.35 O ATOM 584 CB HIS A 40 13.874 2.490 -3.784 1.00 43.21 C ATOM 585 CG HIS A 40 13.343 3.769 -4.355 1.00 62.23 C ATOM 586 ND1 HIS A 40 13.963 4.757 -5.042 1.00 14.22 N flip ATOM 587 CD2 HIS A 40 12.023 4.150 -4.247 1.00 25.32 C flip ATOM 588 CE1 HIS A 40 13.016 5.707 -5.334 1.00 61.45 C flip ATOM 589 NE2 HIS A 40 11.853 5.317 -4.843 1.00 32.32 N flip ATOM 0 H HIS A 40 16.139 3.508 -4.682 1.00 13.43 H new ATOM 0 HA HIS A 40 15.051 0.781 -4.336 1.00 4.21 H new ATOM 0 HB2 HIS A 40 13.044 1.804 -3.616 1.00 43.21 H new ATOM 0 HB3 HIS A 40 14.320 2.694 -2.811 1.00 43.21 H new ATOM 0 HD2 HIS A 40 11.248 3.583 -3.752 1.00 25.32 H new ATOM 0 HE1 HIS A 40 13.193 6.624 -5.877 1.00 61.45 H new ATOM 0 HE2 HIS A 40 10.974 5.829 -4.912 1.00 32.32 H new ATOM 597 N CYS A 41 13.568 0.805 -6.428 1.00 10.31 N ATOM 598 CA CYS A 41 13.024 0.664 -7.773 1.00 13.30 C ATOM 599 C CYS A 41 11.510 0.478 -7.730 1.00 54.34 C ATOM 600 O CYS A 41 10.927 0.294 -6.662 1.00 64.53 O ATOM 601 CB CYS A 41 13.674 -0.522 -8.487 1.00 63.02 C ATOM 602 SG CYS A 41 12.749 -2.083 -8.330 1.00 32.21 S ATOM 0 H CYS A 41 13.239 0.103 -5.765 1.00 10.31 H new ATOM 0 HA CYS A 41 13.245 1.577 -8.325 1.00 13.30 H new ATOM 0 HB2 CYS A 41 13.782 -0.281 -9.545 1.00 63.02 H new ATOM 0 HB3 CYS A 41 14.678 -0.666 -8.089 1.00 63.02 H new ATOM 607 N GLU A 42 10.880 0.529 -8.900 1.00 34.41 N ATOM 608 CA GLU A 42 9.434 0.366 -8.995 1.00 54.35 C ATOM 609 C GLU A 42 9.071 -0.657 -10.068 1.00 13.02 C ATOM 610 O GLU A 42 9.724 -0.740 -11.108 1.00 71.22 O ATOM 611 CB GLU A 42 8.767 1.708 -9.308 1.00 61.55 C ATOM 612 CG GLU A 42 9.512 2.904 -8.742 1.00 44.43 C ATOM 613 CD GLU A 42 8.758 4.206 -8.934 1.00 61.35 C ATOM 614 OE1 GLU A 42 7.715 4.190 -9.622 1.00 4.32 O ATOM 615 OE2 GLU A 42 9.210 5.239 -8.398 1.00 60.15 O ATOM 0 H GLU A 42 11.348 0.682 -9.794 1.00 34.41 H new ATOM 0 HA GLU A 42 9.071 0.003 -8.034 1.00 54.35 H new ATOM 0 HB2 GLU A 42 8.685 1.820 -10.389 1.00 61.55 H new ATOM 0 HB3 GLU A 42 7.752 1.701 -8.910 1.00 61.55 H new ATOM 0 HG2 GLU A 42 9.691 2.746 -7.679 1.00 44.43 H new ATOM 0 HG3 GLU A 42 10.488 2.980 -9.222 1.00 44.43 H new ATOM 622 N TYR A 43 8.026 -1.434 -9.806 1.00 14.10 N ATOM 623 CA TYR A 43 7.577 -2.454 -10.746 1.00 51.13 C ATOM 624 C TYR A 43 6.054 -2.497 -10.818 1.00 15.33 C ATOM 625 O TYR A 43 5.377 -2.638 -9.799 1.00 72.41 O ATOM 626 CB TYR A 43 8.118 -3.826 -10.340 1.00 2.42 C ATOM 627 CG TYR A 43 7.350 -4.982 -10.940 1.00 5.30 C ATOM 628 CD1 TYR A 43 6.256 -5.530 -10.283 1.00 30.15 C ATOM 629 CD2 TYR A 43 7.720 -5.526 -12.164 1.00 32.24 C ATOM 630 CE1 TYR A 43 5.552 -6.587 -10.827 1.00 12.14 C ATOM 631 CE2 TYR A 43 7.021 -6.582 -12.716 1.00 13.21 C ATOM 632 CZ TYR A 43 5.938 -7.109 -12.044 1.00 13.24 C ATOM 633 OH TYR A 43 5.240 -8.161 -12.590 1.00 34.42 O ATOM 0 H TYR A 43 7.474 -1.377 -8.950 1.00 14.10 H new ATOM 0 HA TYR A 43 7.962 -2.196 -11.733 1.00 51.13 H new ATOM 0 HB2 TYR A 43 9.163 -3.899 -10.642 1.00 2.42 H new ATOM 0 HB3 TYR A 43 8.094 -3.910 -9.253 1.00 2.42 H new ATOM 0 HD1 TYR A 43 5.950 -5.123 -9.331 1.00 30.15 H new ATOM 0 HD2 TYR A 43 8.568 -5.116 -12.693 1.00 32.24 H new ATOM 0 HE1 TYR A 43 4.704 -7.002 -10.302 1.00 12.14 H new ATOM 0 HE2 TYR A 43 7.321 -6.993 -13.669 1.00 13.21 H new ATOM 0 HH TYR A 43 5.640 -8.408 -13.450 1.00 34.42 H new ATOM 643 N ASP A 44 5.521 -2.374 -12.029 1.00 2.34 N ATOM 644 CA ASP A 44 4.078 -2.400 -12.236 1.00 12.25 C ATOM 645 C ASP A 44 3.571 -3.834 -12.349 1.00 61.12 C ATOM 646 O ASP A 44 3.819 -4.512 -13.345 1.00 63.53 O ATOM 647 CB ASP A 44 3.707 -1.614 -13.494 1.00 3.50 C ATOM 648 CG ASP A 44 4.541 -0.358 -13.659 1.00 23.30 C ATOM 649 OD1 ASP A 44 4.920 0.242 -12.631 1.00 42.13 O ATOM 650 OD2 ASP A 44 4.816 0.023 -14.816 1.00 10.13 O ATOM 0 H ASP A 44 6.067 -2.255 -12.882 1.00 2.34 H new ATOM 0 HA ASP A 44 3.604 -1.933 -11.373 1.00 12.25 H new ATOM 0 HB2 ASP A 44 3.838 -2.251 -14.369 1.00 3.50 H new ATOM 0 HB3 ASP A 44 2.652 -1.343 -13.452 1.00 3.50 H new ATOM 655 N GLU A 45 2.861 -4.289 -11.321 1.00 51.25 N ATOM 656 CA GLU A 45 2.321 -5.643 -11.306 1.00 64.43 C ATOM 657 C GLU A 45 1.227 -5.805 -12.358 1.00 23.13 C ATOM 658 O GLU A 45 1.058 -6.880 -12.934 1.00 30.45 O ATOM 659 CB GLU A 45 1.766 -5.980 -9.921 1.00 1.43 C ATOM 660 CG GLU A 45 2.763 -5.760 -8.796 1.00 2.44 C ATOM 661 CD GLU A 45 2.226 -4.848 -7.710 1.00 13.14 C ATOM 662 OE1 GLU A 45 2.380 -3.615 -7.840 1.00 60.55 O ATOM 663 OE2 GLU A 45 1.651 -5.366 -6.729 1.00 65.25 O ATOM 0 H GLU A 45 2.647 -3.740 -10.489 1.00 51.25 H new ATOM 0 HA GLU A 45 3.132 -6.332 -11.542 1.00 64.43 H new ATOM 0 HB2 GLU A 45 0.881 -5.371 -9.735 1.00 1.43 H new ATOM 0 HB3 GLU A 45 1.444 -7.021 -9.911 1.00 1.43 H new ATOM 0 HG2 GLU A 45 3.029 -6.722 -8.358 1.00 2.44 H new ATOM 0 HG3 GLU A 45 3.678 -5.332 -9.205 1.00 2.44 H new ATOM 670 N HIS A 46 0.486 -4.729 -12.603 1.00 4.13 N ATOM 671 CA HIS A 46 -0.592 -4.750 -13.585 1.00 21.44 C ATOM 672 C HIS A 46 -0.042 -4.592 -14.999 1.00 20.30 C ATOM 673 O HIS A 46 -0.673 -5.007 -15.972 1.00 15.44 O ATOM 674 CB HIS A 46 -1.601 -3.640 -13.290 1.00 43.10 C ATOM 675 CG HIS A 46 -1.094 -2.269 -13.615 1.00 42.41 C ATOM 676 ND1 HIS A 46 0.105 -1.688 -13.375 1.00 14.52 N flip ATOM 677 CD2 HIS A 46 -1.854 -1.320 -14.265 1.00 11.24 C flip ATOM 678 CE1 HIS A 46 0.048 -0.412 -13.879 1.00 1.14 C flip ATOM 679 NE2 HIS A 46 -1.145 -0.215 -14.412 1.00 52.04 N flip ATOM 0 H HIS A 46 0.612 -3.832 -12.135 1.00 4.13 H new ATOM 0 HA HIS A 46 -1.095 -5.715 -13.516 1.00 21.44 H new ATOM 0 HB2 HIS A 46 -2.511 -3.827 -13.860 1.00 43.10 H new ATOM 0 HB3 HIS A 46 -1.872 -3.678 -12.235 1.00 43.10 H new ATOM 0 HD2 HIS A 46 -2.871 -1.458 -14.602 1.00 11.24 H new ATOM 0 HE1 HIS A 46 0.848 0.313 -13.845 1.00 1.14 H new ATOM 0 HE2 HIS A 46 -1.464 0.644 -14.860 1.00 52.04 H new ATOM 687 N HIS A 47 1.138 -3.990 -15.106 1.00 40.40 N ATOM 688 CA HIS A 47 1.773 -3.776 -16.402 1.00 32.42 C ATOM 689 C HIS A 47 2.855 -4.822 -16.655 1.00 2.50 C ATOM 690 O HIS A 47 3.449 -4.867 -17.732 1.00 63.34 O ATOM 691 CB HIS A 47 2.376 -2.373 -16.473 1.00 73.24 C ATOM 692 CG HIS A 47 2.069 -1.654 -17.751 1.00 14.23 C ATOM 693 ND1 HIS A 47 1.941 -2.296 -18.964 1.00 44.03 N ATOM 694 CD2 HIS A 47 1.861 -0.339 -17.999 1.00 23.43 C ATOM 695 CE1 HIS A 47 1.671 -1.407 -19.904 1.00 31.52 C ATOM 696 NE2 HIS A 47 1.616 -0.212 -19.344 1.00 24.51 N ATOM 0 H HIS A 47 1.674 -3.642 -14.311 1.00 40.40 H new ATOM 0 HA HIS A 47 1.010 -3.874 -17.174 1.00 32.42 H new ATOM 0 HB2 HIS A 47 2.004 -1.783 -15.635 1.00 73.24 H new ATOM 0 HB3 HIS A 47 3.457 -2.445 -16.357 1.00 73.24 H new ATOM 0 HD2 HIS A 47 1.884 0.461 -17.274 1.00 23.43 H new ATOM 0 HE1 HIS A 47 1.521 -1.621 -20.952 1.00 31.52 H new ATOM 0 HE2 HIS A 47 1.423 0.663 -19.831 1.00 24.51 H new ATOM 704 N LYS A 48 3.107 -5.659 -15.655 1.00 24.21 N ATOM 705 CA LYS A 48 4.118 -6.705 -15.768 1.00 54.51 C ATOM 706 C LYS A 48 5.425 -6.141 -16.316 1.00 53.11 C ATOM 707 O LYS A 48 6.048 -6.736 -17.196 1.00 14.22 O ATOM 708 CB LYS A 48 3.616 -7.831 -16.674 1.00 61.22 C ATOM 709 CG LYS A 48 2.280 -8.410 -16.242 1.00 70.10 C ATOM 710 CD LYS A 48 1.284 -8.430 -17.389 1.00 54.11 C ATOM 711 CE LYS A 48 0.587 -7.087 -17.545 1.00 74.01 C ATOM 712 NZ LYS A 48 0.852 -6.476 -18.877 1.00 75.11 N ATOM 0 H LYS A 48 2.625 -5.634 -14.756 1.00 24.21 H new ATOM 0 HA LYS A 48 4.305 -7.105 -14.771 1.00 54.51 H new ATOM 0 HB2 LYS A 48 3.526 -7.454 -17.693 1.00 61.22 H new ATOM 0 HB3 LYS A 48 4.359 -8.629 -16.694 1.00 61.22 H new ATOM 0 HG2 LYS A 48 2.426 -9.423 -15.868 1.00 70.10 H new ATOM 0 HG3 LYS A 48 1.876 -7.821 -15.419 1.00 70.10 H new ATOM 0 HD2 LYS A 48 1.799 -8.684 -18.315 1.00 54.11 H new ATOM 0 HD3 LYS A 48 0.541 -9.208 -17.214 1.00 54.11 H new ATOM 0 HE2 LYS A 48 -0.487 -7.218 -17.413 1.00 74.01 H new ATOM 0 HE3 LYS A 48 0.925 -6.409 -16.761 1.00 74.01 H new ATOM 0 HZ1 LYS A 48 0.078 -5.826 -19.121 1.00 75.11 H new ATOM 0 HZ2 LYS A 48 1.749 -5.950 -18.846 1.00 75.11 H new ATOM 0 HZ3 LYS A 48 0.915 -7.225 -19.596 1.00 75.11 H new ATOM 726 N ARG A 49 5.835 -4.992 -15.790 1.00 1.42 N ATOM 727 CA ARG A 49 7.068 -4.348 -16.227 1.00 24.44 C ATOM 728 C ARG A 49 7.886 -3.871 -15.030 1.00 13.41 C ATOM 729 O ARG A 49 7.334 -3.394 -14.038 1.00 54.22 O ATOM 730 CB ARG A 49 6.755 -3.168 -17.148 1.00 14.15 C ATOM 731 CG ARG A 49 6.201 -1.956 -16.417 1.00 4.54 C ATOM 732 CD ARG A 49 7.257 -0.872 -16.256 1.00 75.25 C ATOM 733 NE ARG A 49 7.001 0.274 -17.125 1.00 71.53 N ATOM 734 CZ ARG A 49 7.835 1.299 -17.253 1.00 41.34 C ATOM 735 NH1 ARG A 49 8.973 1.322 -16.573 1.00 33.22 N ATOM 736 NH2 ARG A 49 7.532 2.305 -18.064 1.00 43.02 N ATOM 0 H ARG A 49 5.331 -4.488 -15.060 1.00 1.42 H new ATOM 0 HA ARG A 49 7.656 -5.082 -16.778 1.00 24.44 H new ATOM 0 HB2 ARG A 49 7.664 -2.879 -17.676 1.00 14.15 H new ATOM 0 HB3 ARG A 49 6.036 -3.487 -17.902 1.00 14.15 H new ATOM 0 HG2 ARG A 49 5.349 -1.556 -16.966 1.00 4.54 H new ATOM 0 HG3 ARG A 49 5.835 -2.257 -15.436 1.00 4.54 H new ATOM 0 HD2 ARG A 49 7.282 -0.541 -15.218 1.00 75.25 H new ATOM 0 HD3 ARG A 49 8.239 -1.286 -16.482 1.00 75.25 H new ATOM 0 HE ARG A 49 6.134 0.287 -17.663 1.00 71.53 H new ATOM 0 HH11 ARG A 49 9.210 0.551 -15.949 1.00 33.22 H new ATOM 0 HH12 ARG A 49 9.611 2.111 -16.674 1.00 33.22 H new ATOM 0 HH21 ARG A 49 6.658 2.291 -18.589 1.00 43.02 H new ATOM 0 HH22 ARG A 49 8.173 3.092 -18.162 1.00 43.02 H new ATOM 750 N VAL A 50 9.205 -4.002 -15.130 1.00 33.30 N ATOM 751 CA VAL A 50 10.098 -3.584 -14.057 1.00 4.23 C ATOM 752 C VAL A 50 10.826 -2.294 -14.419 1.00 61.11 C ATOM 753 O VAL A 50 11.251 -2.109 -15.559 1.00 44.45 O ATOM 754 CB VAL A 50 11.138 -4.674 -13.735 1.00 11.22 C ATOM 755 CG1 VAL A 50 11.276 -4.852 -12.231 1.00 23.34 C ATOM 756 CG2 VAL A 50 10.757 -5.986 -14.403 1.00 22.41 C ATOM 0 H VAL A 50 9.678 -4.395 -15.944 1.00 33.30 H new ATOM 0 HA VAL A 50 9.477 -3.413 -13.177 1.00 4.23 H new ATOM 0 HB VAL A 50 12.104 -4.359 -14.129 1.00 11.22 H new ATOM 0 HG11 VAL A 50 12.015 -5.626 -12.022 1.00 23.34 H new ATOM 0 HG12 VAL A 50 11.598 -3.913 -11.781 1.00 23.34 H new ATOM 0 HG13 VAL A 50 10.315 -5.145 -11.810 1.00 23.34 H new ATOM 0 HG21 VAL A 50 11.502 -6.745 -14.165 1.00 22.41 H new ATOM 0 HG22 VAL A 50 9.781 -6.309 -14.040 1.00 22.41 H new ATOM 0 HG23 VAL A 50 10.714 -5.845 -15.483 1.00 22.41 H new ATOM 766 N ASP A 51 10.966 -1.406 -13.441 1.00 43.24 N ATOM 767 CA ASP A 51 11.645 -0.133 -13.656 1.00 54.13 C ATOM 768 C ASP A 51 12.669 0.130 -12.557 1.00 30.52 C ATOM 769 O ASP A 51 12.463 -0.240 -11.401 1.00 21.45 O ATOM 770 CB ASP A 51 10.628 1.009 -13.706 1.00 61.15 C ATOM 771 CG ASP A 51 10.831 2.014 -12.590 1.00 11.11 C ATOM 772 OD1 ASP A 51 11.127 3.189 -12.895 1.00 21.51 O ATOM 773 OD2 ASP A 51 10.693 1.627 -11.411 1.00 74.40 O ATOM 0 H ASP A 51 10.619 -1.544 -12.492 1.00 43.24 H new ATOM 0 HA ASP A 51 12.169 -0.186 -14.610 1.00 54.13 H new ATOM 0 HB2 ASP A 51 10.704 1.517 -14.667 1.00 61.15 H new ATOM 0 HB3 ASP A 51 9.621 0.598 -13.642 1.00 61.15 H new ATOM 778 N CYS A 52 13.774 0.769 -12.925 1.00 50.22 N ATOM 779 CA CYS A 52 14.832 1.080 -11.972 1.00 0.14 C ATOM 780 C CYS A 52 15.015 2.589 -11.835 1.00 62.13 C ATOM 781 O CYS A 52 14.167 3.368 -12.268 1.00 51.24 O ATOM 782 CB CYS A 52 16.148 0.433 -12.409 1.00 34.02 C ATOM 783 SG CYS A 52 16.357 -1.285 -11.839 1.00 55.25 S ATOM 0 H CYS A 52 13.960 1.082 -13.878 1.00 50.22 H new ATOM 0 HA CYS A 52 14.542 0.677 -11.002 1.00 0.14 H new ATOM 0 HB2 CYS A 52 16.207 0.453 -13.497 1.00 34.02 H new ATOM 0 HB3 CYS A 52 16.977 1.032 -12.034 1.00 34.02 H new ATOM 788 N GLN A 53 16.128 2.992 -11.231 1.00 43.01 N ATOM 789 CA GLN A 53 16.422 4.407 -11.038 1.00 24.04 C ATOM 790 C GLN A 53 16.581 5.118 -12.377 1.00 42.24 C ATOM 791 O GLN A 53 17.579 4.936 -13.075 1.00 45.22 O ATOM 792 CB GLN A 53 17.693 4.576 -10.203 1.00 63.03 C ATOM 793 CG GLN A 53 18.151 6.020 -10.078 1.00 45.02 C ATOM 794 CD GLN A 53 18.954 6.483 -11.278 1.00 4.53 C ATOM 795 OE1 GLN A 53 18.569 7.426 -11.971 1.00 22.43 O ATOM 796 NE2 GLN A 53 20.078 5.822 -11.529 1.00 42.44 N ATOM 0 H GLN A 53 16.841 2.359 -10.867 1.00 43.01 H new ATOM 0 HA GLN A 53 15.584 4.857 -10.506 1.00 24.04 H new ATOM 0 HB2 GLN A 53 17.519 4.171 -9.206 1.00 63.03 H new ATOM 0 HB3 GLN A 53 18.493 3.987 -10.651 1.00 63.03 H new ATOM 0 HG2 GLN A 53 17.280 6.664 -9.958 1.00 45.02 H new ATOM 0 HG3 GLN A 53 18.755 6.129 -9.177 1.00 45.02 H new ATOM 0 HE21 GLN A 53 20.359 5.047 -10.928 1.00 42.44 H new ATOM 0 HE22 GLN A 53 20.661 6.089 -12.322 1.00 42.44 H new ATOM 805 N THR A 54 15.590 5.930 -12.732 1.00 73.33 N ATOM 806 CA THR A 54 15.618 6.667 -13.989 1.00 43.20 C ATOM 807 C THR A 54 15.466 8.165 -13.751 1.00 52.10 C ATOM 808 O THR A 54 14.846 8.604 -12.782 1.00 53.23 O ATOM 809 CB THR A 54 14.505 6.195 -14.943 1.00 64.53 C ATOM 810 OG1 THR A 54 14.122 7.263 -15.816 1.00 51.01 O ATOM 811 CG2 THR A 54 13.293 5.711 -14.163 1.00 33.53 C ATOM 0 H THR A 54 14.757 6.094 -12.166 1.00 73.33 H new ATOM 0 HA THR A 54 16.587 6.471 -14.448 1.00 43.20 H new ATOM 0 HB THR A 54 14.892 5.365 -15.534 1.00 64.53 H new ATOM 0 HG1 THR A 54 13.415 6.954 -16.420 1.00 51.01 H new ATOM 0 HG21 THR A 54 12.520 5.383 -14.858 1.00 33.53 H new ATOM 0 HG22 THR A 54 13.582 4.878 -13.522 1.00 33.53 H new ATOM 0 HG23 THR A 54 12.907 6.525 -13.549 1.00 33.53 H new ATOM 819 N PRO A 55 16.043 8.971 -14.655 1.00 22.51 N ATOM 820 CA PRO A 55 15.984 10.432 -14.565 1.00 13.50 C ATOM 821 C PRO A 55 14.583 10.973 -14.833 1.00 3.21 C ATOM 822 O PRO A 55 13.934 10.588 -15.805 1.00 53.11 O ATOM 823 CB PRO A 55 16.953 10.895 -15.656 1.00 22.34 C ATOM 824 CG PRO A 55 16.981 9.774 -16.637 1.00 41.42 C ATOM 825 CD PRO A 55 16.798 8.516 -15.835 1.00 2.03 C ATOM 0 HA PRO A 55 16.241 10.789 -13.568 1.00 13.50 H new ATOM 0 HB2 PRO A 55 16.613 11.820 -16.121 1.00 22.34 H new ATOM 0 HB3 PRO A 55 17.945 11.089 -15.248 1.00 22.34 H new ATOM 0 HG2 PRO A 55 16.188 9.883 -17.377 1.00 41.42 H new ATOM 0 HG3 PRO A 55 17.925 9.756 -17.181 1.00 41.42 H new ATOM 0 HD2 PRO A 55 16.250 7.758 -16.395 1.00 2.03 H new ATOM 0 HD3 PRO A 55 17.755 8.075 -15.555 1.00 2.03 H new ATOM 833 N VAL A 56 14.124 11.869 -13.965 1.00 35.33 N ATOM 834 CA VAL A 56 12.800 12.464 -14.109 1.00 23.23 C ATOM 835 C VAL A 56 12.798 13.917 -13.647 1.00 61.24 C ATOM 836 O VAL A 56 11.828 14.644 -13.858 1.00 14.22 O ATOM 837 CB VAL A 56 11.743 11.681 -13.308 1.00 74.13 C ATOM 838 CG1 VAL A 56 11.907 11.933 -11.817 1.00 73.12 C ATOM 839 CG2 VAL A 56 10.342 12.054 -13.770 1.00 11.35 C ATOM 0 H VAL A 56 14.649 12.199 -13.155 1.00 35.33 H new ATOM 0 HA VAL A 56 12.547 12.422 -15.168 1.00 23.23 H new ATOM 0 HB VAL A 56 11.890 10.616 -13.489 1.00 74.13 H new ATOM 0 HG11 VAL A 56 11.151 11.371 -11.268 1.00 73.12 H new ATOM 0 HG12 VAL A 56 12.899 11.612 -11.501 1.00 73.12 H new ATOM 0 HG13 VAL A 56 11.788 12.997 -11.613 1.00 73.12 H new ATOM 0 HG21 VAL A 56 9.607 11.492 -13.194 1.00 11.35 H new ATOM 0 HG22 VAL A 56 10.181 13.122 -13.620 1.00 11.35 H new ATOM 0 HG23 VAL A 56 10.232 11.816 -14.828 1.00 11.35 H new TER 849 VAL A 56