USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 407 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 23 ASN : amide:sc= 0.0265 X(o=0.049,f=0.19) USER MOD Set 1.2: A 26 SER OG : rot -68:sc= 0.0224 USER MOD Set 2.1: A 21 TYR OH : rot 141:sc= 0.598 USER MOD Set 2.2: A 40 ASN : amide:sc= -0.586 X(o=0.012,f=-0.064) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.014 K(o=-0.014,f=-3.8!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.164 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -42:sc= 1.18 USER MOD Single : A 18 THR OG1 : rot 22:sc= 0.264 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 63:sc= 0.418 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot -56:sc= 1.23 USER MOD Single : A 41 SER OG : rot -37:sc= 0.274 USER MOD Single : A 42 ASN : amide:sc= -1.26 K(o=-1.3,f=-4.7!) USER MOD Single : A 43 ASN : amide:sc= -0.437 K(o=-0.44,f=-4) USER MOD Single : A 46 THR OG1 : rot -140:sc= -1.19 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc=-0.00203 X(o=-0.002,f=-0.26) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00121 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 2 -0.418 -0.825 -3.028 1.00 55.42 N ATOM 24 CA LYS A 2 -1.298 -1.019 -4.174 1.00 74.25 C ATOM 25 C LYS A 2 -0.815 -0.212 -5.375 1.00 3.11 C ATOM 26 O LYS A 2 -1.527 -0.071 -6.369 1.00 40.12 O ATOM 27 CB LYS A 2 -2.731 -0.615 -3.818 1.00 62.03 C ATOM 28 CG LYS A 2 -3.772 -1.149 -4.787 1.00 10.41 C ATOM 29 CD LYS A 2 -4.439 -2.405 -4.252 1.00 54.41 C ATOM 30 CE LYS A 2 -3.486 -3.590 -4.263 1.00 74.03 C ATOM 31 NZ LYS A 2 -4.208 -4.880 -4.442 1.00 32.34 N ATOM 0 HA LYS A 2 -1.280 -2.076 -4.438 1.00 74.25 H new ATOM 0 HB2 LYS A 2 -2.962 -0.974 -2.815 1.00 62.03 H new ATOM 0 HB3 LYS A 2 -2.797 0.473 -3.790 1.00 62.03 H new ATOM 0 HG2 LYS A 2 -4.527 -0.384 -4.969 1.00 10.41 H new ATOM 0 HG3 LYS A 2 -3.301 -1.366 -5.746 1.00 10.41 H new ATOM 0 HD2 LYS A 2 -4.789 -2.227 -3.235 1.00 54.41 H new ATOM 0 HD3 LYS A 2 -5.317 -2.637 -4.855 1.00 54.41 H new ATOM 0 HE2 LYS A 2 -2.760 -3.465 -5.067 1.00 74.03 H new ATOM 0 HE3 LYS A 2 -2.925 -3.614 -3.329 1.00 74.03 H new ATOM 0 HZ1 LYS A 2 -3.524 -5.663 -4.444 1.00 32.34 H new ATOM 0 HZ2 LYS A 2 -4.883 -5.012 -3.661 1.00 32.34 H new ATOM 0 HZ3 LYS A 2 -4.723 -4.867 -5.346 1.00 32.34 H new ATOM 45 N LYS A 3 0.401 0.315 -5.276 1.00 52.55 N ATOM 46 CA LYS A 3 0.982 1.106 -6.355 1.00 12.52 C ATOM 47 C LYS A 3 1.532 0.205 -7.455 1.00 73.05 C ATOM 48 O LYS A 3 1.901 0.676 -8.532 1.00 15.33 O ATOM 49 CB LYS A 3 2.096 2.005 -5.813 1.00 12.02 C ATOM 50 CG LYS A 3 1.595 3.110 -4.899 1.00 23.14 C ATOM 51 CD LYS A 3 2.005 2.868 -3.456 1.00 4.34 C ATOM 52 CE LYS A 3 0.991 3.449 -2.483 1.00 14.40 C ATOM 53 NZ LYS A 3 1.611 4.438 -1.559 1.00 3.42 N ATOM 0 H LYS A 3 1.003 0.209 -4.460 1.00 52.55 H new ATOM 0 HA LYS A 3 0.195 1.729 -6.780 1.00 12.52 H new ATOM 0 HB2 LYS A 3 2.814 1.392 -5.268 1.00 12.02 H new ATOM 0 HB3 LYS A 3 2.630 2.452 -6.651 1.00 12.02 H new ATOM 0 HG2 LYS A 3 1.990 4.069 -5.235 1.00 23.14 H new ATOM 0 HG3 LYS A 3 0.509 3.173 -4.964 1.00 23.14 H new ATOM 0 HD2 LYS A 3 2.107 1.797 -3.280 1.00 4.34 H new ATOM 0 HD3 LYS A 3 2.982 3.315 -3.275 1.00 4.34 H new ATOM 0 HE2 LYS A 3 0.186 3.928 -3.041 1.00 14.40 H new ATOM 0 HE3 LYS A 3 0.541 2.643 -1.903 1.00 14.40 H new ATOM 0 HZ1 LYS A 3 0.887 4.810 -0.912 1.00 3.42 H new ATOM 0 HZ2 LYS A 3 2.362 3.975 -1.008 1.00 3.42 H new ATOM 0 HZ3 LYS A 3 2.018 5.220 -2.110 1.00 3.42 H new ATOM 67 N CYS A 4 1.583 -1.094 -7.180 1.00 12.12 N ATOM 68 CA CYS A 4 2.086 -2.062 -8.146 1.00 64.15 C ATOM 69 C CYS A 4 1.108 -2.233 -9.305 1.00 62.12 C ATOM 70 O CYS A 4 1.494 -2.643 -10.400 1.00 13.23 O ATOM 71 CB CYS A 4 2.331 -3.411 -7.468 1.00 63.31 C ATOM 72 SG CYS A 4 2.848 -4.734 -8.609 1.00 33.41 S ATOM 0 H CYS A 4 1.281 -1.501 -6.294 1.00 12.12 H new ATOM 0 HA CYS A 4 3.029 -1.685 -8.542 1.00 64.15 H new ATOM 0 HB2 CYS A 4 3.096 -3.287 -6.702 1.00 63.31 H new ATOM 0 HB3 CYS A 4 1.418 -3.721 -6.959 1.00 63.31 H new ATOM 77 N GLN A 5 -0.158 -1.916 -9.055 1.00 50.10 N ATOM 78 CA GLN A 5 -1.191 -2.035 -10.077 1.00 51.11 C ATOM 79 C GLN A 5 -1.638 -0.660 -10.562 1.00 42.24 C ATOM 80 O GLN A 5 -2.728 -0.196 -10.227 1.00 55.44 O ATOM 81 CB GLN A 5 -2.391 -2.811 -9.531 1.00 51.15 C ATOM 82 CG GLN A 5 -2.008 -3.931 -8.578 1.00 35.13 C ATOM 83 CD GLN A 5 -3.105 -4.966 -8.424 1.00 30.53 C ATOM 84 OE1 GLN A 5 -2.867 -6.166 -8.571 1.00 14.35 O ATOM 85 NE2 GLN A 5 -4.315 -4.508 -8.126 1.00 51.21 N ATOM 0 H GLN A 5 -0.493 -1.575 -8.154 1.00 50.10 H new ATOM 0 HA GLN A 5 -0.769 -2.579 -10.922 1.00 51.11 H new ATOM 0 HB2 GLN A 5 -3.057 -2.119 -9.016 1.00 51.15 H new ATOM 0 HB3 GLN A 5 -2.952 -3.231 -10.366 1.00 51.15 H new ATOM 0 HG2 GLN A 5 -1.103 -4.418 -8.940 1.00 35.13 H new ATOM 0 HG3 GLN A 5 -1.773 -3.508 -7.601 1.00 35.13 H new ATOM 0 HE21 GLN A 5 -4.467 -3.506 -8.013 1.00 51.21 H new ATOM 0 HE22 GLN A 5 -5.092 -5.158 -8.010 1.00 51.21 H new ATOM 94 N LEU A 6 -0.789 -0.012 -11.352 1.00 64.25 N ATOM 95 CA LEU A 6 -1.096 1.311 -11.884 1.00 44.12 C ATOM 96 C LEU A 6 -1.164 1.283 -13.408 1.00 2.42 C ATOM 97 O LEU A 6 -0.303 0.718 -14.082 1.00 62.20 O ATOM 98 CB LEU A 6 -0.043 2.323 -11.428 1.00 23.42 C ATOM 99 CG LEU A 6 -0.357 3.083 -10.139 1.00 24.33 C ATOM 100 CD1 LEU A 6 -1.342 4.209 -10.410 1.00 1.04 C ATOM 101 CD2 LEU A 6 -0.904 2.136 -9.081 1.00 32.51 C ATOM 0 H LEU A 6 0.118 -0.381 -11.638 1.00 64.25 H new ATOM 0 HA LEU A 6 -2.071 1.612 -11.500 1.00 44.12 H new ATOM 0 HB2 LEU A 6 0.903 1.798 -11.295 1.00 23.42 H new ATOM 0 HB3 LEU A 6 0.105 3.049 -12.228 1.00 23.42 H new ATOM 0 HG LEU A 6 0.568 3.520 -9.763 1.00 24.33 H new ATOM 0 HD11 LEU A 6 -1.554 4.739 -9.481 1.00 1.04 H new ATOM 0 HD12 LEU A 6 -0.912 4.902 -11.133 1.00 1.04 H new ATOM 0 HD13 LEU A 6 -2.267 3.795 -10.810 1.00 1.04 H new ATOM 0 HD21 LEU A 6 -1.122 2.694 -8.171 1.00 32.51 H new ATOM 0 HD22 LEU A 6 -1.818 1.669 -9.448 1.00 32.51 H new ATOM 0 HD23 LEU A 6 -0.164 1.365 -8.866 1.00 32.51 H new ATOM 113 N PRO A 7 -2.211 1.910 -13.965 1.00 4.20 N ATOM 114 CA PRO A 7 -2.415 1.974 -15.415 1.00 62.12 C ATOM 115 C PRO A 7 -1.388 2.865 -16.107 1.00 33.34 C ATOM 116 O PRO A 7 -1.334 4.070 -15.863 1.00 11.12 O ATOM 117 CB PRO A 7 -3.818 2.571 -15.550 1.00 21.30 C ATOM 118 CG PRO A 7 -4.021 3.349 -14.296 1.00 24.22 C ATOM 119 CD PRO A 7 -3.275 2.605 -13.222 1.00 52.42 C ATOM 0 HA PRO A 7 -2.306 0.997 -15.885 1.00 62.12 H new ATOM 0 HB2 PRO A 7 -3.893 3.211 -16.429 1.00 21.30 H new ATOM 0 HB3 PRO A 7 -4.571 1.791 -15.658 1.00 21.30 H new ATOM 0 HG2 PRO A 7 -3.642 4.366 -14.402 1.00 24.22 H new ATOM 0 HG3 PRO A 7 -5.081 3.427 -14.052 1.00 24.22 H new ATOM 0 HD2 PRO A 7 -2.865 3.283 -12.474 1.00 52.42 H new ATOM 0 HD3 PRO A 7 -3.922 1.903 -12.696 1.00 52.42 H new ATOM 127 N SER A 8 -0.576 2.264 -16.970 1.00 70.32 N ATOM 128 CA SER A 8 0.451 3.003 -17.695 1.00 24.34 C ATOM 129 C SER A 8 -0.141 4.235 -18.371 1.00 51.12 C ATOM 130 O SER A 8 -1.360 4.374 -18.476 1.00 61.30 O ATOM 131 CB SER A 8 1.116 2.103 -18.739 1.00 14.31 C ATOM 132 OG SER A 8 1.108 2.715 -20.017 1.00 64.22 O ATOM 0 H SER A 8 -0.609 1.267 -17.184 1.00 70.32 H new ATOM 0 HA SER A 8 1.203 3.331 -16.977 1.00 24.34 H new ATOM 0 HB2 SER A 8 2.142 1.891 -18.440 1.00 14.31 H new ATOM 0 HB3 SER A 8 0.594 1.148 -18.786 1.00 14.31 H new ATOM 0 HG SER A 8 1.540 2.122 -20.667 1.00 64.22 H new ATOM 138 N ASP A 9 0.730 5.127 -18.828 1.00 44.35 N ATOM 139 CA ASP A 9 0.295 6.348 -19.496 1.00 42.53 C ATOM 140 C ASP A 9 1.485 7.098 -20.087 1.00 41.41 C ATOM 141 O ASP A 9 2.284 7.688 -19.359 1.00 51.34 O ATOM 142 CB ASP A 9 -0.457 7.251 -18.517 1.00 22.34 C ATOM 143 CG ASP A 9 -1.883 7.520 -18.956 1.00 4.55 C ATOM 144 OD1 ASP A 9 -2.490 6.627 -19.583 1.00 3.22 O ATOM 145 OD2 ASP A 9 -2.392 8.625 -18.671 1.00 64.50 O ATOM 0 H ASP A 9 1.742 5.028 -18.748 1.00 44.35 H new ATOM 0 HA ASP A 9 -0.376 6.068 -20.309 1.00 42.53 H new ATOM 0 HB2 ASP A 9 -0.465 6.786 -17.531 1.00 22.34 H new ATOM 0 HB3 ASP A 9 0.075 8.198 -18.419 1.00 22.34 H new ATOM 150 N VAL A 10 1.598 7.070 -21.411 1.00 54.43 N ATOM 151 CA VAL A 10 2.690 7.747 -22.100 1.00 52.32 C ATOM 152 C VAL A 10 2.594 9.259 -21.929 1.00 4.21 C ATOM 153 O VAL A 10 3.608 9.956 -21.895 1.00 31.24 O ATOM 154 CB VAL A 10 2.699 7.412 -23.603 1.00 71.44 C ATOM 155 CG1 VAL A 10 1.521 8.071 -24.305 1.00 62.21 C ATOM 156 CG2 VAL A 10 4.014 7.839 -24.236 1.00 45.04 C ATOM 0 H VAL A 10 0.946 6.585 -22.028 1.00 54.43 H new ATOM 0 HA VAL A 10 3.617 7.391 -21.650 1.00 52.32 H new ATOM 0 HB VAL A 10 2.601 6.332 -23.717 1.00 71.44 H new ATOM 0 HG11 VAL A 10 1.545 7.823 -25.366 1.00 62.21 H new ATOM 0 HG12 VAL A 10 0.589 7.711 -23.869 1.00 62.21 H new ATOM 0 HG13 VAL A 10 1.584 9.152 -24.184 1.00 62.21 H new ATOM 0 HG21 VAL A 10 4.003 7.595 -25.298 1.00 45.04 H new ATOM 0 HG22 VAL A 10 4.145 8.914 -24.112 1.00 45.04 H new ATOM 0 HG23 VAL A 10 4.838 7.315 -23.752 1.00 45.04 H new ATOM 166 N GLY A 11 1.368 9.761 -21.821 1.00 52.12 N ATOM 167 CA GLY A 11 1.162 11.188 -21.654 1.00 61.11 C ATOM 168 C GLY A 11 1.443 11.967 -22.924 1.00 24.22 C ATOM 169 O GLY A 11 1.444 11.405 -24.019 1.00 72.41 O ATOM 0 H GLY A 11 0.513 9.205 -21.846 1.00 52.12 H new ATOM 0 HA2 GLY A 11 0.134 11.369 -21.340 1.00 61.11 H new ATOM 0 HA3 GLY A 11 1.808 11.554 -20.856 1.00 61.11 H new ATOM 173 N LYS A 12 1.682 13.266 -22.778 1.00 61.25 N ATOM 174 CA LYS A 12 1.966 14.125 -23.922 1.00 73.30 C ATOM 175 C LYS A 12 3.221 14.957 -23.679 1.00 55.22 C ATOM 176 O LYS A 12 3.903 14.789 -22.670 1.00 22.23 O ATOM 177 CB LYS A 12 0.776 15.046 -24.202 1.00 30.32 C ATOM 178 CG LYS A 12 0.231 15.730 -22.960 1.00 4.11 C ATOM 179 CD LYS A 12 -0.885 14.921 -22.321 1.00 60.25 C ATOM 180 CE LYS A 12 -1.560 15.692 -21.197 1.00 62.15 C ATOM 181 NZ LYS A 12 -2.400 14.807 -20.344 1.00 60.21 N ATOM 0 H LYS A 12 1.685 13.747 -21.879 1.00 61.25 H new ATOM 0 HA LYS A 12 2.136 13.488 -24.790 1.00 73.30 H new ATOM 0 HB2 LYS A 12 1.077 15.806 -24.923 1.00 30.32 H new ATOM 0 HB3 LYS A 12 -0.021 14.465 -24.666 1.00 30.32 H new ATOM 0 HG2 LYS A 12 1.036 15.873 -22.239 1.00 4.11 H new ATOM 0 HG3 LYS A 12 -0.141 16.720 -23.223 1.00 4.11 H new ATOM 0 HD2 LYS A 12 -1.624 14.658 -23.078 1.00 60.25 H new ATOM 0 HD3 LYS A 12 -0.481 13.987 -21.931 1.00 60.25 H new ATOM 0 HE2 LYS A 12 -0.801 16.176 -20.582 1.00 62.15 H new ATOM 0 HE3 LYS A 12 -2.179 16.483 -21.620 1.00 62.15 H new ATOM 0 HZ1 LYS A 12 -2.843 15.370 -19.590 1.00 60.21 H new ATOM 0 HZ2 LYS A 12 -3.140 14.365 -20.926 1.00 60.21 H new ATOM 0 HZ3 LYS A 12 -1.805 14.067 -19.920 1.00 60.21 H new ATOM 195 N GLY A 13 3.518 15.857 -24.612 1.00 11.44 N ATOM 196 CA GLY A 13 4.689 16.704 -24.479 1.00 24.51 C ATOM 197 C GLY A 13 5.865 16.198 -25.292 1.00 32.03 C ATOM 198 O GLY A 13 5.688 15.655 -26.383 1.00 13.15 O ATOM 0 H GLY A 13 2.969 16.014 -25.457 1.00 11.44 H new ATOM 0 HA2 GLY A 13 4.440 17.716 -24.797 1.00 24.51 H new ATOM 0 HA3 GLY A 13 4.975 16.761 -23.429 1.00 24.51 H new ATOM 202 N LYS A 14 7.070 16.377 -24.761 1.00 53.33 N ATOM 203 CA LYS A 14 8.280 15.936 -25.444 1.00 42.10 C ATOM 204 C LYS A 14 8.656 14.519 -25.024 1.00 74.42 C ATOM 205 O LYS A 14 9.822 14.131 -25.087 1.00 51.01 O ATOM 206 CB LYS A 14 9.437 16.892 -25.143 1.00 61.34 C ATOM 207 CG LYS A 14 9.254 18.276 -25.742 1.00 31.33 C ATOM 208 CD LYS A 14 8.481 19.190 -24.806 1.00 3.03 C ATOM 209 CE LYS A 14 8.502 20.631 -25.291 1.00 44.34 C ATOM 210 NZ LYS A 14 7.382 20.917 -26.230 1.00 21.20 N ATOM 0 H LYS A 14 7.234 16.825 -23.859 1.00 53.33 H new ATOM 0 HA LYS A 14 8.084 15.938 -26.516 1.00 42.10 H new ATOM 0 HB2 LYS A 14 9.549 16.985 -24.063 1.00 61.34 H new ATOM 0 HB3 LYS A 14 10.363 16.460 -25.524 1.00 61.34 H new ATOM 0 HG2 LYS A 14 10.229 18.713 -25.956 1.00 31.33 H new ATOM 0 HG3 LYS A 14 8.726 18.196 -26.692 1.00 31.33 H new ATOM 0 HD2 LYS A 14 7.450 18.846 -24.729 1.00 3.03 H new ATOM 0 HD3 LYS A 14 8.910 19.135 -23.806 1.00 3.03 H new ATOM 0 HE2 LYS A 14 8.439 21.303 -24.435 1.00 44.34 H new ATOM 0 HE3 LYS A 14 9.452 20.834 -25.786 1.00 44.34 H new ATOM 0 HZ1 LYS A 14 7.432 21.909 -26.538 1.00 21.20 H new ATOM 0 HZ2 LYS A 14 7.456 20.293 -27.059 1.00 21.20 H new ATOM 0 HZ3 LYS A 14 6.475 20.748 -25.750 1.00 21.20 H new ATOM 224 N ALA A 15 7.659 13.749 -24.597 1.00 45.25 N ATOM 225 CA ALA A 15 7.885 12.374 -24.171 1.00 63.21 C ATOM 226 C ALA A 15 8.779 11.632 -25.160 1.00 14.24 C ATOM 227 O ALA A 15 8.418 11.453 -26.323 1.00 4.20 O ATOM 228 CB ALA A 15 6.558 11.647 -24.008 1.00 4.31 C ATOM 0 H ALA A 15 6.688 14.055 -24.537 1.00 45.25 H new ATOM 0 HA ALA A 15 8.395 12.398 -23.208 1.00 63.21 H new ATOM 0 HB1 ALA A 15 6.742 10.621 -23.689 1.00 4.31 H new ATOM 0 HB2 ALA A 15 5.953 12.157 -23.258 1.00 4.31 H new ATOM 0 HB3 ALA A 15 6.027 11.642 -24.960 1.00 4.31 H new ATOM 234 N SER A 16 9.946 11.203 -24.689 1.00 55.52 N ATOM 235 CA SER A 16 10.893 10.485 -25.534 1.00 33.03 C ATOM 236 C SER A 16 11.813 9.606 -24.692 1.00 33.00 C ATOM 237 O SER A 16 12.863 9.162 -25.157 1.00 52.21 O ATOM 238 CB SER A 16 11.724 11.471 -26.358 1.00 34.45 C ATOM 239 OG SER A 16 12.691 10.793 -27.140 1.00 72.43 O ATOM 0 H SER A 16 10.258 11.340 -23.728 1.00 55.52 H new ATOM 0 HA SER A 16 10.326 9.845 -26.211 1.00 33.03 H new ATOM 0 HB2 SER A 16 11.068 12.051 -27.007 1.00 34.45 H new ATOM 0 HB3 SER A 16 12.220 12.178 -25.693 1.00 34.45 H new ATOM 0 HG SER A 16 13.106 10.084 -26.605 1.00 72.43 H new ATOM 245 N PHE A 17 11.411 9.359 -23.450 1.00 34.43 N ATOM 246 CA PHE A 17 12.198 8.534 -22.541 1.00 63.32 C ATOM 247 C PHE A 17 11.488 7.215 -22.250 1.00 11.14 C ATOM 248 O PHE A 17 10.265 7.116 -22.362 1.00 5.43 O ATOM 249 CB PHE A 17 12.460 9.285 -21.234 1.00 64.31 C ATOM 250 CG PHE A 17 11.828 10.646 -21.188 1.00 2.41 C ATOM 251 CD1 PHE A 17 12.417 11.720 -21.836 1.00 55.31 C ATOM 252 CD2 PHE A 17 10.646 10.852 -20.496 1.00 14.52 C ATOM 253 CE1 PHE A 17 11.837 12.975 -21.796 1.00 62.40 C ATOM 254 CE2 PHE A 17 10.061 12.104 -20.453 1.00 4.35 C ATOM 255 CZ PHE A 17 10.659 13.167 -21.102 1.00 75.13 C ATOM 0 H PHE A 17 10.544 9.718 -23.050 1.00 34.43 H new ATOM 0 HA PHE A 17 13.151 8.314 -23.023 1.00 63.32 H new ATOM 0 HB2 PHE A 17 12.085 8.690 -20.401 1.00 64.31 H new ATOM 0 HB3 PHE A 17 13.536 9.388 -21.093 1.00 64.31 H new ATOM 0 HD1 PHE A 17 13.340 11.575 -22.379 1.00 55.31 H new ATOM 0 HD2 PHE A 17 10.176 10.025 -19.984 1.00 14.52 H new ATOM 0 HE1 PHE A 17 12.305 13.804 -22.307 1.00 62.40 H new ATOM 0 HE2 PHE A 17 9.138 12.251 -19.913 1.00 4.35 H new ATOM 0 HZ PHE A 17 10.206 14.147 -21.067 1.00 75.13 H new ATOM 265 N THR A 18 12.263 6.202 -21.875 1.00 3.21 N ATOM 266 CA THR A 18 11.710 4.889 -21.569 1.00 24.02 C ATOM 267 C THR A 18 11.780 4.598 -20.074 1.00 72.00 C ATOM 268 O THR A 18 12.802 4.840 -19.432 1.00 30.31 O ATOM 269 CB THR A 18 12.452 3.775 -22.332 1.00 40.40 C ATOM 270 OG1 THR A 18 11.704 2.556 -22.268 1.00 61.11 O ATOM 271 CG2 THR A 18 13.841 3.555 -21.753 1.00 3.12 C ATOM 0 H THR A 18 13.276 6.266 -21.776 1.00 3.21 H new ATOM 0 HA THR A 18 10.667 4.904 -21.886 1.00 24.02 H new ATOM 0 HB THR A 18 12.555 4.084 -23.372 1.00 40.40 H new ATOM 0 HG1 THR A 18 10.764 2.759 -22.079 1.00 61.11 H new ATOM 0 HG21 THR A 18 14.345 2.764 -22.308 1.00 3.12 H new ATOM 0 HG22 THR A 18 14.418 4.477 -21.830 1.00 3.12 H new ATOM 0 HG23 THR A 18 13.757 3.266 -20.705 1.00 3.12 H new ATOM 279 N ARG A 19 10.687 4.077 -19.526 1.00 12.31 N ATOM 280 CA ARG A 19 10.624 3.754 -18.106 1.00 22.33 C ATOM 281 C ARG A 19 10.111 2.332 -17.894 1.00 44.21 C ATOM 282 O ARG A 19 9.585 1.708 -18.815 1.00 73.23 O ATOM 283 CB ARG A 19 9.720 4.748 -17.374 1.00 23.41 C ATOM 284 CG ARG A 19 10.068 6.202 -17.646 1.00 61.12 C ATOM 285 CD ARG A 19 11.469 6.540 -17.160 1.00 14.32 C ATOM 286 NE ARG A 19 11.949 7.804 -17.711 1.00 42.35 N ATOM 287 CZ ARG A 19 13.236 8.104 -17.851 1.00 31.54 C ATOM 288 NH1 ARG A 19 14.166 7.234 -17.481 1.00 31.04 N ATOM 289 NH2 ARG A 19 13.595 9.275 -18.361 1.00 75.41 N ATOM 0 H ARG A 19 9.833 3.870 -20.044 1.00 12.31 H new ATOM 0 HA ARG A 19 11.633 3.823 -17.699 1.00 22.33 H new ATOM 0 HB2 ARG A 19 8.686 4.570 -17.668 1.00 23.41 H new ATOM 0 HB3 ARG A 19 9.783 4.562 -16.302 1.00 23.41 H new ATOM 0 HG2 ARG A 19 9.995 6.401 -18.715 1.00 61.12 H new ATOM 0 HG3 ARG A 19 9.344 6.849 -17.151 1.00 61.12 H new ATOM 0 HD2 ARG A 19 11.472 6.595 -16.071 1.00 14.32 H new ATOM 0 HD3 ARG A 19 12.153 5.739 -17.441 1.00 14.32 H new ATOM 0 HE ARG A 19 11.258 8.495 -18.005 1.00 42.35 H new ATOM 0 HH11 ARG A 19 13.894 6.333 -17.088 1.00 31.04 H new ATOM 0 HH12 ARG A 19 15.153 7.466 -17.589 1.00 31.04 H new ATOM 0 HH21 ARG A 19 12.883 9.947 -18.646 1.00 75.41 H new ATOM 0 HH22 ARG A 19 14.583 9.503 -18.468 1.00 75.41 H new ATOM 303 N TYR A 20 10.270 1.827 -16.676 1.00 13.33 N ATOM 304 CA TYR A 20 9.826 0.479 -16.344 1.00 32.33 C ATOM 305 C TYR A 20 8.533 0.514 -15.534 1.00 5.53 C ATOM 306 O TYR A 20 8.360 1.362 -14.657 1.00 61.51 O ATOM 307 CB TYR A 20 10.912 -0.260 -15.560 1.00 11.12 C ATOM 308 CG TYR A 20 12.162 -0.532 -16.366 1.00 74.22 C ATOM 309 CD1 TYR A 20 13.156 0.430 -16.490 1.00 10.21 C ATOM 310 CD2 TYR A 20 12.348 -1.753 -17.004 1.00 2.33 C ATOM 311 CE1 TYR A 20 14.299 0.186 -17.226 1.00 72.24 C ATOM 312 CE2 TYR A 20 13.489 -2.006 -17.741 1.00 73.31 C ATOM 313 CZ TYR A 20 14.461 -1.034 -17.850 1.00 13.12 C ATOM 314 OH TYR A 20 15.598 -1.282 -18.583 1.00 44.32 O ATOM 0 H TYR A 20 10.703 2.331 -15.902 1.00 13.33 H new ATOM 0 HA TYR A 20 9.635 -0.052 -17.276 1.00 32.33 H new ATOM 0 HB2 TYR A 20 11.177 0.328 -14.681 1.00 11.12 H new ATOM 0 HB3 TYR A 20 10.508 -1.207 -15.201 1.00 11.12 H new ATOM 0 HD1 TYR A 20 13.033 1.386 -16.002 1.00 10.21 H new ATOM 0 HD2 TYR A 20 11.588 -2.516 -16.922 1.00 2.33 H new ATOM 0 HE1 TYR A 20 15.062 0.946 -17.313 1.00 72.24 H new ATOM 0 HE2 TYR A 20 13.619 -2.960 -18.229 1.00 73.31 H new ATOM 0 HH TYR A 20 15.556 -2.187 -18.956 1.00 44.32 H new ATOM 324 N TYR A 21 7.630 -0.412 -15.833 1.00 54.43 N ATOM 325 CA TYR A 21 6.352 -0.486 -15.135 1.00 74.43 C ATOM 326 C TYR A 21 6.058 -1.915 -14.688 1.00 21.12 C ATOM 327 O TYR A 21 6.061 -2.844 -15.496 1.00 41.10 O ATOM 328 CB TYR A 21 5.224 0.020 -16.037 1.00 20.55 C ATOM 329 CG TYR A 21 4.752 1.414 -15.691 1.00 32.31 C ATOM 330 CD1 TYR A 21 5.640 2.482 -15.664 1.00 54.33 C ATOM 331 CD2 TYR A 21 3.418 1.662 -15.390 1.00 5.32 C ATOM 332 CE1 TYR A 21 5.213 3.758 -15.348 1.00 60.34 C ATOM 333 CE2 TYR A 21 2.983 2.935 -15.074 1.00 73.33 C ATOM 334 CZ TYR A 21 3.884 3.979 -15.055 1.00 33.14 C ATOM 335 OH TYR A 21 3.454 5.248 -14.739 1.00 72.54 O ATOM 0 H TYR A 21 7.759 -1.122 -16.554 1.00 54.43 H new ATOM 0 HA TYR A 21 6.413 0.148 -14.250 1.00 74.43 H new ATOM 0 HB2 TYR A 21 5.564 0.007 -17.072 1.00 20.55 H new ATOM 0 HB3 TYR A 21 4.381 -0.667 -15.970 1.00 20.55 H new ATOM 0 HD1 TYR A 21 6.682 2.312 -15.894 1.00 54.33 H new ATOM 0 HD2 TYR A 21 2.710 0.847 -15.403 1.00 5.32 H new ATOM 0 HE1 TYR A 21 5.916 4.577 -15.331 1.00 60.34 H new ATOM 0 HE2 TYR A 21 1.943 3.111 -14.843 1.00 73.33 H new ATOM 0 HH TYR A 21 2.575 5.406 -15.144 1.00 72.54 H new ATOM 345 N TYR A 22 5.804 -2.082 -13.395 1.00 23.42 N ATOM 346 CA TYR A 22 5.510 -3.397 -12.838 1.00 22.35 C ATOM 347 C TYR A 22 4.010 -3.575 -12.623 1.00 3.14 C ATOM 348 O TYR A 22 3.308 -2.633 -12.258 1.00 44.43 O ATOM 349 CB TYR A 22 6.253 -3.591 -11.514 1.00 72.44 C ATOM 350 CG TYR A 22 6.531 -5.040 -11.183 1.00 33.21 C ATOM 351 CD1 TYR A 22 5.505 -5.893 -10.793 1.00 41.11 C ATOM 352 CD2 TYR A 22 7.818 -5.556 -11.258 1.00 64.23 C ATOM 353 CE1 TYR A 22 5.754 -7.217 -10.488 1.00 62.24 C ATOM 354 CE2 TYR A 22 8.076 -6.879 -10.957 1.00 25.40 C ATOM 355 CZ TYR A 22 7.041 -7.706 -10.572 1.00 43.24 C ATOM 356 OH TYR A 22 7.295 -9.024 -10.270 1.00 75.10 O ATOM 0 H TYR A 22 5.796 -1.323 -12.713 1.00 23.42 H new ATOM 0 HA TYR A 22 5.848 -4.149 -13.551 1.00 22.35 H new ATOM 0 HB2 TYR A 22 7.198 -3.048 -11.554 1.00 72.44 H new ATOM 0 HB3 TYR A 22 5.666 -3.149 -10.709 1.00 72.44 H new ATOM 0 HD1 TYR A 22 4.496 -5.514 -10.727 1.00 41.11 H new ATOM 0 HD2 TYR A 22 8.631 -4.912 -11.557 1.00 64.23 H new ATOM 0 HE1 TYR A 22 4.945 -7.866 -10.185 1.00 62.24 H new ATOM 0 HE2 TYR A 22 9.083 -7.264 -11.023 1.00 25.40 H new ATOM 0 HH TYR A 22 6.819 -9.602 -10.902 1.00 75.10 H new ATOM 366 N ASN A 23 3.526 -4.792 -12.851 1.00 4.41 N ATOM 367 CA ASN A 23 2.110 -5.095 -12.683 1.00 11.25 C ATOM 368 C ASN A 23 1.920 -6.397 -11.911 1.00 63.54 C ATOM 369 O ASN A 23 2.484 -7.430 -12.271 1.00 62.31 O ATOM 370 CB ASN A 23 1.422 -5.191 -14.046 1.00 21.32 C ATOM 371 CG ASN A 23 2.384 -5.578 -15.153 1.00 1.34 C ATOM 372 OD1 ASN A 23 2.603 -6.760 -15.415 1.00 70.42 O ATOM 373 ND2 ASN A 23 2.964 -4.579 -15.808 1.00 3.34 N ATOM 0 H ASN A 23 4.094 -5.584 -13.153 1.00 4.41 H new ATOM 0 HA ASN A 23 1.656 -4.285 -12.111 1.00 11.25 H new ATOM 0 HB2 ASN A 23 0.618 -5.926 -13.993 1.00 21.32 H new ATOM 0 HB3 ASN A 23 0.962 -4.232 -14.286 1.00 21.32 H new ATOM 0 HD21 ASN A 23 3.621 -4.777 -16.563 1.00 3.34 H new ATOM 0 HD22 ASN A 23 2.752 -3.613 -15.557 1.00 3.34 H new ATOM 380 N GLU A 24 1.122 -6.340 -10.850 1.00 0.21 N ATOM 381 CA GLU A 24 0.859 -7.515 -10.028 1.00 75.33 C ATOM 382 C GLU A 24 -0.100 -8.469 -10.735 1.00 35.12 C ATOM 383 O GLU A 24 -0.015 -9.685 -10.570 1.00 32.41 O ATOM 384 CB GLU A 24 0.277 -7.099 -8.675 1.00 62.44 C ATOM 385 CG GLU A 24 -0.540 -8.190 -8.003 1.00 55.43 C ATOM 386 CD GLU A 24 0.249 -9.468 -7.797 1.00 1.43 C ATOM 387 OE1 GLU A 24 1.404 -9.383 -7.330 1.00 63.14 O ATOM 388 OE2 GLU A 24 -0.289 -10.553 -8.102 1.00 12.44 O ATOM 0 H GLU A 24 0.646 -5.493 -10.539 1.00 0.21 H new ATOM 0 HA GLU A 24 1.805 -8.032 -9.865 1.00 75.33 H new ATOM 0 HB2 GLU A 24 1.092 -6.807 -8.013 1.00 62.44 H new ATOM 0 HB3 GLU A 24 -0.352 -6.219 -8.814 1.00 62.44 H new ATOM 0 HG2 GLU A 24 -0.897 -7.829 -7.039 1.00 55.43 H new ATOM 0 HG3 GLU A 24 -1.420 -8.405 -8.609 1.00 55.43 H new ATOM 395 N GLU A 25 -1.013 -7.907 -11.521 1.00 42.44 N ATOM 396 CA GLU A 25 -1.989 -8.707 -12.252 1.00 3.03 C ATOM 397 C GLU A 25 -1.334 -9.946 -12.855 1.00 63.03 C ATOM 398 O GLU A 25 -1.939 -11.017 -12.910 1.00 5.22 O ATOM 399 CB GLU A 25 -2.642 -7.873 -13.356 1.00 2.24 C ATOM 400 CG GLU A 25 -4.137 -7.677 -13.167 1.00 62.31 C ATOM 401 CD GLU A 25 -4.790 -6.995 -14.353 1.00 51.12 C ATOM 402 OE1 GLU A 25 -4.292 -7.166 -15.485 1.00 71.33 O ATOM 403 OE2 GLU A 25 -5.800 -6.289 -14.149 1.00 32.44 O ATOM 0 H GLU A 25 -1.097 -6.901 -11.668 1.00 42.44 H new ATOM 0 HA GLU A 25 -2.757 -9.029 -11.548 1.00 3.03 H new ATOM 0 HB2 GLU A 25 -2.158 -6.897 -13.397 1.00 2.24 H new ATOM 0 HB3 GLU A 25 -2.466 -8.356 -14.317 1.00 2.24 H new ATOM 0 HG2 GLU A 25 -4.609 -8.646 -13.005 1.00 62.31 H new ATOM 0 HG3 GLU A 25 -4.311 -7.083 -12.270 1.00 62.31 H new ATOM 410 N SER A 26 -0.094 -9.791 -13.308 1.00 63.42 N ATOM 411 CA SER A 26 0.643 -10.896 -13.912 1.00 52.42 C ATOM 412 C SER A 26 1.981 -11.105 -13.210 1.00 33.14 C ATOM 413 O SER A 26 2.693 -12.070 -13.482 1.00 22.32 O ATOM 414 CB SER A 26 0.872 -10.630 -15.401 1.00 50.43 C ATOM 415 OG SER A 26 1.810 -9.585 -15.594 1.00 53.32 O ATOM 0 H SER A 26 0.421 -8.912 -13.268 1.00 63.42 H new ATOM 0 HA SER A 26 0.048 -11.802 -13.799 1.00 52.42 H new ATOM 0 HB2 SER A 26 1.230 -11.539 -15.885 1.00 50.43 H new ATOM 0 HB3 SER A 26 -0.073 -10.367 -15.876 1.00 50.43 H new ATOM 0 HG SER A 26 1.423 -8.738 -15.291 1.00 53.32 H new ATOM 421 N GLY A 27 2.315 -10.192 -12.303 1.00 23.03 N ATOM 422 CA GLY A 27 3.566 -10.294 -11.574 1.00 44.54 C ATOM 423 C GLY A 27 4.776 -10.152 -12.477 1.00 52.11 C ATOM 424 O GLY A 27 5.813 -10.773 -12.241 1.00 55.23 O ATOM 0 H GLY A 27 1.742 -9.384 -12.060 1.00 23.03 H new ATOM 0 HA2 GLY A 27 3.598 -9.523 -10.804 1.00 44.54 H new ATOM 0 HA3 GLY A 27 3.608 -11.256 -11.064 1.00 44.54 H new ATOM 428 N LYS A 28 4.644 -9.334 -13.516 1.00 3.33 N ATOM 429 CA LYS A 28 5.734 -9.112 -14.458 1.00 43.15 C ATOM 430 C LYS A 28 6.030 -7.623 -14.608 1.00 52.11 C ATOM 431 O LYS A 28 5.294 -6.779 -14.096 1.00 54.01 O ATOM 432 CB LYS A 28 5.387 -9.713 -15.822 1.00 71.32 C ATOM 433 CG LYS A 28 4.751 -11.090 -15.736 1.00 25.13 C ATOM 434 CD LYS A 28 5.703 -12.106 -15.127 1.00 64.44 C ATOM 435 CE LYS A 28 5.412 -13.513 -15.628 1.00 54.30 C ATOM 436 NZ LYS A 28 6.472 -14.477 -15.223 1.00 12.31 N ATOM 0 H LYS A 28 3.792 -8.814 -13.727 1.00 3.33 H new ATOM 0 HA LYS A 28 6.624 -9.604 -14.066 1.00 43.15 H new ATOM 0 HB2 LYS A 28 4.707 -9.040 -16.344 1.00 71.32 H new ATOM 0 HB3 LYS A 28 6.294 -9.778 -16.423 1.00 71.32 H new ATOM 0 HG2 LYS A 28 3.843 -11.036 -15.136 1.00 25.13 H new ATOM 0 HG3 LYS A 28 4.455 -11.418 -16.732 1.00 25.13 H new ATOM 0 HD2 LYS A 28 6.730 -11.836 -15.373 1.00 64.44 H new ATOM 0 HD3 LYS A 28 5.618 -12.081 -14.041 1.00 64.44 H new ATOM 0 HE2 LYS A 28 4.450 -13.846 -15.237 1.00 54.30 H new ATOM 0 HE3 LYS A 28 5.328 -13.501 -16.715 1.00 54.30 H new ATOM 0 HZ1 LYS A 28 6.237 -15.424 -15.584 1.00 12.31 H new ATOM 0 HZ2 LYS A 28 7.386 -14.174 -15.617 1.00 12.31 H new ATOM 0 HZ3 LYS A 28 6.535 -14.508 -14.185 1.00 12.31 H new ATOM 450 N CYS A 29 7.110 -7.307 -15.314 1.00 4.23 N ATOM 451 CA CYS A 29 7.503 -5.920 -15.532 1.00 50.11 C ATOM 452 C CYS A 29 7.709 -5.640 -17.018 1.00 63.40 C ATOM 453 O CYS A 29 8.160 -6.508 -17.766 1.00 0.44 O ATOM 454 CB CYS A 29 8.785 -5.603 -14.760 1.00 20.14 C ATOM 455 SG CYS A 29 9.349 -3.879 -14.930 1.00 62.40 S ATOM 0 H CYS A 29 7.729 -7.993 -15.745 1.00 4.23 H new ATOM 0 HA CYS A 29 6.700 -5.280 -15.167 1.00 50.11 H new ATOM 0 HB2 CYS A 29 8.623 -5.818 -13.704 1.00 20.14 H new ATOM 0 HB3 CYS A 29 9.577 -6.269 -15.103 1.00 20.14 H new ATOM 460 N GLU A 30 7.376 -4.424 -17.438 1.00 1.24 N ATOM 461 CA GLU A 30 7.524 -4.031 -18.834 1.00 4.20 C ATOM 462 C GLU A 30 8.161 -2.648 -18.945 1.00 73.24 C ATOM 463 O GLU A 30 8.540 -2.043 -17.942 1.00 21.40 O ATOM 464 CB GLU A 30 6.165 -4.037 -19.536 1.00 13.42 C ATOM 465 CG GLU A 30 5.682 -5.426 -19.915 1.00 74.23 C ATOM 466 CD GLU A 30 5.186 -5.501 -21.347 1.00 23.15 C ATOM 467 OE1 GLU A 30 5.964 -5.163 -22.263 1.00 4.24 O ATOM 468 OE2 GLU A 30 4.020 -5.899 -21.550 1.00 11.50 O ATOM 0 H GLU A 30 7.002 -3.694 -16.832 1.00 1.24 H new ATOM 0 HA GLU A 30 8.179 -4.754 -19.321 1.00 4.20 H new ATOM 0 HB2 GLU A 30 5.427 -3.570 -18.884 1.00 13.42 H new ATOM 0 HB3 GLU A 30 6.228 -3.425 -20.436 1.00 13.42 H new ATOM 0 HG2 GLU A 30 6.495 -6.139 -19.778 1.00 74.23 H new ATOM 0 HG3 GLU A 30 4.879 -5.724 -19.240 1.00 74.23 H new ATOM 475 N THR A 31 8.275 -2.153 -20.174 1.00 21.11 N ATOM 476 CA THR A 31 8.867 -0.844 -20.418 1.00 55.42 C ATOM 477 C THR A 31 8.059 -0.059 -21.446 1.00 3.21 C ATOM 478 O THR A 31 7.561 -0.622 -22.421 1.00 21.43 O ATOM 479 CB THR A 31 10.321 -0.967 -20.910 1.00 70.02 C ATOM 480 OG1 THR A 31 10.346 -1.515 -22.233 1.00 31.11 O ATOM 481 CG2 THR A 31 11.136 -1.848 -19.975 1.00 75.22 C ATOM 0 H THR A 31 7.965 -2.639 -21.015 1.00 21.11 H new ATOM 0 HA THR A 31 8.858 -0.311 -19.467 1.00 55.42 H new ATOM 0 HB THR A 31 10.763 0.029 -20.922 1.00 70.02 H new ATOM 0 HG1 THR A 31 11.274 -1.588 -22.539 1.00 31.11 H new ATOM 0 HG21 THR A 31 12.159 -1.920 -20.343 1.00 75.22 H new ATOM 0 HG22 THR A 31 11.139 -1.413 -18.976 1.00 75.22 H new ATOM 0 HG23 THR A 31 10.694 -2.843 -19.935 1.00 75.22 H new ATOM 489 N PHE A 32 7.934 1.245 -21.222 1.00 50.25 N ATOM 490 CA PHE A 32 7.186 2.108 -22.130 1.00 24.12 C ATOM 491 C PHE A 32 7.839 3.483 -22.234 1.00 11.33 C ATOM 492 O PHE A 32 8.912 3.716 -21.677 1.00 43.32 O ATOM 493 CB PHE A 32 5.739 2.252 -21.654 1.00 43.00 C ATOM 494 CG PHE A 32 5.566 3.267 -20.561 1.00 1.23 C ATOM 495 CD1 PHE A 32 6.292 3.169 -19.385 1.00 21.14 C ATOM 496 CD2 PHE A 32 4.678 4.320 -20.709 1.00 53.01 C ATOM 497 CE1 PHE A 32 6.134 4.101 -18.377 1.00 11.22 C ATOM 498 CE2 PHE A 32 4.516 5.256 -19.705 1.00 34.33 C ATOM 499 CZ PHE A 32 5.246 5.147 -18.537 1.00 74.45 C ATOM 0 H PHE A 32 8.340 1.727 -20.420 1.00 50.25 H new ATOM 0 HA PHE A 32 7.192 1.647 -23.118 1.00 24.12 H new ATOM 0 HB2 PHE A 32 5.112 2.532 -22.501 1.00 43.00 H new ATOM 0 HB3 PHE A 32 5.383 1.284 -21.300 1.00 43.00 H new ATOM 0 HD1 PHE A 32 6.989 2.355 -19.255 1.00 21.14 H new ATOM 0 HD2 PHE A 32 4.105 4.411 -21.620 1.00 53.01 H new ATOM 0 HE1 PHE A 32 6.705 4.012 -17.464 1.00 11.22 H new ATOM 0 HE2 PHE A 32 3.820 6.072 -19.833 1.00 34.33 H new ATOM 0 HZ PHE A 32 5.123 5.878 -17.751 1.00 74.45 H new ATOM 509 N ILE A 33 7.183 4.390 -22.950 1.00 61.13 N ATOM 510 CA ILE A 33 7.698 5.742 -23.127 1.00 65.10 C ATOM 511 C ILE A 33 7.015 6.719 -22.177 1.00 54.42 C ATOM 512 O ILE A 33 5.790 6.849 -22.179 1.00 2.11 O ATOM 513 CB ILE A 33 7.508 6.232 -24.575 1.00 4.14 C ATOM 514 CG1 ILE A 33 7.923 5.141 -25.564 1.00 43.32 C ATOM 515 CG2 ILE A 33 8.309 7.503 -24.813 1.00 4.43 C ATOM 516 CD1 ILE A 33 6.753 4.464 -26.242 1.00 61.23 C ATOM 0 H ILE A 33 6.294 4.213 -23.417 1.00 61.13 H new ATOM 0 HA ILE A 33 8.764 5.706 -22.902 1.00 65.10 H new ATOM 0 HB ILE A 33 6.453 6.456 -24.732 1.00 4.14 H new ATOM 0 HG12 ILE A 33 8.570 5.578 -26.324 1.00 43.32 H new ATOM 0 HG13 ILE A 33 8.512 4.390 -25.038 1.00 43.32 H new ATOM 0 HG21 ILE A 33 8.165 7.837 -25.840 1.00 4.43 H new ATOM 0 HG22 ILE A 33 7.970 8.280 -24.128 1.00 4.43 H new ATOM 0 HG23 ILE A 33 9.367 7.304 -24.641 1.00 4.43 H new ATOM 0 HD11 ILE A 33 7.122 3.702 -26.929 1.00 61.23 H new ATOM 0 HD12 ILE A 33 6.117 3.997 -25.490 1.00 61.23 H new ATOM 0 HD13 ILE A 33 6.176 5.204 -26.797 1.00 61.23 H new ATOM 528 N TYR A 34 7.813 7.406 -21.368 1.00 44.33 N ATOM 529 CA TYR A 34 7.285 8.372 -20.412 1.00 45.43 C ATOM 530 C TYR A 34 7.351 9.789 -20.976 1.00 62.53 C ATOM 531 O TYR A 34 8.192 10.094 -21.821 1.00 11.32 O ATOM 532 CB TYR A 34 8.064 8.298 -19.098 1.00 0.42 C ATOM 533 CG TYR A 34 7.582 9.279 -18.052 1.00 72.44 C ATOM 534 CD1 TYR A 34 6.270 9.247 -17.595 1.00 50.22 C ATOM 535 CD2 TYR A 34 8.437 10.237 -17.523 1.00 22.44 C ATOM 536 CE1 TYR A 34 5.825 10.141 -16.641 1.00 14.13 C ATOM 537 CE2 TYR A 34 8.001 11.133 -16.567 1.00 10.51 C ATOM 538 CZ TYR A 34 6.694 11.082 -16.129 1.00 71.03 C ATOM 539 OH TYR A 34 6.255 11.975 -15.178 1.00 61.44 O ATOM 0 H TYR A 34 8.829 7.312 -21.355 1.00 44.33 H new ATOM 0 HA TYR A 34 6.241 8.124 -20.223 1.00 45.43 H new ATOM 0 HB2 TYR A 34 7.989 7.287 -18.698 1.00 0.42 H new ATOM 0 HB3 TYR A 34 9.119 8.484 -19.300 1.00 0.42 H new ATOM 0 HD1 TYR A 34 5.587 8.511 -17.992 1.00 50.22 H new ATOM 0 HD2 TYR A 34 9.460 10.282 -17.865 1.00 22.44 H new ATOM 0 HE1 TYR A 34 4.802 10.104 -16.298 1.00 14.13 H new ATOM 0 HE2 TYR A 34 8.680 11.870 -16.164 1.00 10.51 H new ATOM 0 HH TYR A 34 5.474 12.458 -15.519 1.00 61.44 H new ATOM 549 N GLY A 35 6.457 10.650 -20.501 1.00 73.01 N ATOM 550 CA GLY A 35 6.429 12.024 -20.968 1.00 23.13 C ATOM 551 C GLY A 35 6.617 13.022 -19.843 1.00 3.14 C ATOM 552 O GLY A 35 6.724 12.642 -18.677 1.00 55.03 O ATOM 0 H GLY A 35 5.751 10.421 -19.801 1.00 73.01 H new ATOM 0 HA2 GLY A 35 7.213 12.168 -21.712 1.00 23.13 H new ATOM 0 HA3 GLY A 35 5.478 12.216 -21.465 1.00 23.13 H new ATOM 556 N GLY A 36 6.660 14.304 -20.192 1.00 2.41 N ATOM 557 CA GLY A 36 6.839 15.340 -19.191 1.00 53.23 C ATOM 558 C GLY A 36 5.645 15.463 -18.265 1.00 3.12 C ATOM 559 O GLY A 36 5.711 16.147 -17.243 1.00 51.13 O ATOM 0 H GLY A 36 6.574 14.644 -21.150 1.00 2.41 H new ATOM 0 HA2 GLY A 36 7.730 15.123 -18.603 1.00 53.23 H new ATOM 0 HA3 GLY A 36 7.010 16.295 -19.687 1.00 53.23 H new ATOM 563 N VAL A 37 4.550 14.800 -18.622 1.00 11.20 N ATOM 564 CA VAL A 37 3.336 14.839 -17.815 1.00 71.44 C ATOM 565 C VAL A 37 3.438 13.894 -16.623 1.00 41.11 C ATOM 566 O VAL A 37 4.204 12.932 -16.644 1.00 23.20 O ATOM 567 CB VAL A 37 2.096 14.463 -18.649 1.00 2.31 C ATOM 568 CG1 VAL A 37 0.822 14.731 -17.862 1.00 44.30 C ATOM 569 CG2 VAL A 37 2.089 15.225 -19.966 1.00 25.13 C ATOM 0 H VAL A 37 4.478 14.229 -19.464 1.00 11.20 H new ATOM 0 HA VAL A 37 3.227 15.862 -17.456 1.00 71.44 H new ATOM 0 HB VAL A 37 2.139 13.397 -18.872 1.00 2.31 H new ATOM 0 HG11 VAL A 37 -0.043 14.460 -18.467 1.00 44.30 H new ATOM 0 HG12 VAL A 37 0.827 14.137 -16.948 1.00 44.30 H new ATOM 0 HG13 VAL A 37 0.768 15.789 -17.606 1.00 44.30 H new ATOM 0 HG21 VAL A 37 1.206 14.947 -20.542 1.00 25.13 H new ATOM 0 HG22 VAL A 37 2.070 16.296 -19.766 1.00 25.13 H new ATOM 0 HG23 VAL A 37 2.986 14.978 -20.534 1.00 25.13 H new ATOM 579 N GLY A 38 2.659 14.176 -15.583 1.00 41.10 N ATOM 580 CA GLY A 38 2.677 13.342 -14.396 1.00 14.15 C ATOM 581 C GLY A 38 2.374 11.889 -14.703 1.00 13.00 C ATOM 582 O GLY A 38 1.396 11.582 -15.384 1.00 45.04 O ATOM 0 H GLY A 38 2.016 14.967 -15.542 1.00 41.10 H new ATOM 0 HA2 GLY A 38 3.655 13.413 -13.921 1.00 14.15 H new ATOM 0 HA3 GLY A 38 1.947 13.719 -13.680 1.00 14.15 H new ATOM 586 N GLY A 39 3.216 10.991 -14.200 1.00 52.12 N ATOM 587 CA GLY A 39 3.017 9.573 -14.437 1.00 50.34 C ATOM 588 C GLY A 39 2.551 8.838 -13.197 1.00 24.43 C ATOM 589 O GLY A 39 2.574 9.387 -12.096 1.00 62.12 O ATOM 0 H GLY A 39 4.032 11.220 -13.633 1.00 52.12 H new ATOM 0 HA2 GLY A 39 2.283 9.440 -15.232 1.00 50.34 H new ATOM 0 HA3 GLY A 39 3.950 9.132 -14.788 1.00 50.34 H new ATOM 593 N ASN A 40 2.126 7.591 -13.374 1.00 61.14 N ATOM 594 CA ASN A 40 1.651 6.779 -12.260 1.00 14.41 C ATOM 595 C ASN A 40 2.748 6.591 -11.217 1.00 0.11 C ATOM 596 O ASN A 40 3.785 7.253 -11.266 1.00 31.45 O ATOM 597 CB ASN A 40 1.170 5.417 -12.763 1.00 21.43 C ATOM 598 CG ASN A 40 0.406 5.519 -14.069 1.00 31.24 C ATOM 599 OD1 ASN A 40 0.907 5.135 -15.126 1.00 2.43 O ATOM 600 ND2 ASN A 40 -0.814 6.038 -14.001 1.00 13.22 N ATOM 0 H ASN A 40 2.101 7.121 -14.279 1.00 61.14 H new ATOM 0 HA ASN A 40 0.816 7.301 -11.792 1.00 14.41 H new ATOM 0 HB2 ASN A 40 2.028 4.759 -12.898 1.00 21.43 H new ATOM 0 HB3 ASN A 40 0.532 4.958 -12.007 1.00 21.43 H new ATOM 0 HD21 ASN A 40 -1.376 6.132 -14.847 1.00 13.22 H new ATOM 0 HD22 ASN A 40 -1.189 6.343 -13.103 1.00 13.22 H new ATOM 607 N SER A 41 2.512 5.684 -10.275 1.00 20.33 N ATOM 608 CA SER A 41 3.479 5.410 -9.218 1.00 33.02 C ATOM 609 C SER A 41 4.377 4.236 -9.594 1.00 60.40 C ATOM 610 O SER A 41 5.257 3.844 -8.829 1.00 64.24 O ATOM 611 CB SER A 41 2.757 5.114 -7.902 1.00 20.42 C ATOM 612 OG SER A 41 3.659 5.137 -6.809 1.00 70.11 O ATOM 0 H SER A 41 1.660 5.126 -10.222 1.00 20.33 H new ATOM 0 HA SER A 41 4.102 6.295 -9.091 1.00 33.02 H new ATOM 0 HB2 SER A 41 1.969 5.850 -7.743 1.00 20.42 H new ATOM 0 HB3 SER A 41 2.275 4.138 -7.959 1.00 20.42 H new ATOM 0 HG SER A 41 4.516 4.750 -7.084 1.00 70.11 H new ATOM 618 N ASN A 42 4.147 3.678 -10.779 1.00 12.44 N ATOM 619 CA ASN A 42 4.934 2.548 -11.257 1.00 42.15 C ATOM 620 C ASN A 42 6.024 3.013 -12.218 1.00 65.23 C ATOM 621 O ASN A 42 6.588 2.215 -12.966 1.00 24.03 O ATOM 622 CB ASN A 42 4.030 1.527 -11.950 1.00 72.22 C ATOM 623 CG ASN A 42 4.124 0.150 -11.321 1.00 12.43 C ATOM 624 OD1 ASN A 42 5.196 -0.453 -11.279 1.00 71.52 O ATOM 625 ND2 ASN A 42 2.998 -0.352 -10.827 1.00 23.40 N ATOM 0 H ASN A 42 3.422 3.990 -11.425 1.00 12.44 H new ATOM 0 HA ASN A 42 5.409 2.078 -10.396 1.00 42.15 H new ATOM 0 HB2 ASN A 42 2.997 1.873 -11.908 1.00 72.22 H new ATOM 0 HB3 ASN A 42 4.302 1.461 -13.004 1.00 72.22 H new ATOM 0 HD21 ASN A 42 2.999 -1.274 -10.390 1.00 23.40 H new ATOM 0 HD22 ASN A 42 2.132 0.184 -10.884 1.00 23.40 H new ATOM 632 N ASN A 43 6.316 4.309 -12.191 1.00 50.34 N ATOM 633 CA ASN A 43 7.339 4.881 -13.060 1.00 32.22 C ATOM 634 C ASN A 43 8.714 4.804 -12.404 1.00 1.42 C ATOM 635 O ASN A 43 8.897 5.243 -11.268 1.00 63.20 O ATOM 636 CB ASN A 43 7.000 6.335 -13.393 1.00 2.44 C ATOM 637 CG ASN A 43 8.144 7.051 -14.085 1.00 52.30 C ATOM 638 OD1 ASN A 43 8.920 6.440 -14.819 1.00 25.54 O ATOM 639 ND2 ASN A 43 8.252 8.354 -13.854 1.00 42.50 N ATOM 0 H ASN A 43 5.859 4.983 -11.577 1.00 50.34 H new ATOM 0 HA ASN A 43 7.363 4.301 -13.983 1.00 32.22 H new ATOM 0 HB2 ASN A 43 6.118 6.362 -14.033 1.00 2.44 H new ATOM 0 HB3 ASN A 43 6.745 6.865 -12.475 1.00 2.44 H new ATOM 0 HD21 ASN A 43 9.001 8.889 -14.293 1.00 42.50 H new ATOM 0 HD22 ASN A 43 7.586 8.820 -13.238 1.00 42.50 H new ATOM 646 N PHE A 44 9.678 4.245 -13.127 1.00 44.13 N ATOM 647 CA PHE A 44 11.037 4.111 -12.616 1.00 65.41 C ATOM 648 C PHE A 44 12.056 4.197 -13.749 1.00 73.23 C ATOM 649 O PHE A 44 11.947 3.490 -14.752 1.00 63.21 O ATOM 650 CB PHE A 44 11.196 2.783 -11.873 1.00 23.25 C ATOM 651 CG PHE A 44 11.521 2.947 -10.415 1.00 72.02 C ATOM 652 CD1 PHE A 44 12.498 3.840 -10.006 1.00 15.42 C ATOM 653 CD2 PHE A 44 10.849 2.208 -9.455 1.00 12.32 C ATOM 654 CE1 PHE A 44 12.799 3.993 -8.666 1.00 35.35 C ATOM 655 CE2 PHE A 44 11.145 2.357 -8.113 1.00 22.32 C ATOM 656 CZ PHE A 44 12.121 3.251 -7.718 1.00 33.12 C ATOM 0 H PHE A 44 9.543 3.877 -14.069 1.00 44.13 H new ATOM 0 HA PHE A 44 11.220 4.932 -11.923 1.00 65.41 H new ATOM 0 HB2 PHE A 44 10.274 2.209 -11.969 1.00 23.25 H new ATOM 0 HB3 PHE A 44 11.985 2.201 -12.350 1.00 23.25 H new ATOM 0 HD1 PHE A 44 13.030 4.423 -10.743 1.00 15.42 H new ATOM 0 HD2 PHE A 44 10.085 1.507 -9.759 1.00 12.32 H new ATOM 0 HE1 PHE A 44 13.563 4.692 -8.360 1.00 35.35 H new ATOM 0 HE2 PHE A 44 10.614 1.775 -7.374 1.00 22.32 H new ATOM 0 HZ PHE A 44 12.354 3.370 -6.670 1.00 33.12 H new ATOM 666 N LEU A 45 13.044 5.068 -13.583 1.00 5.22 N ATOM 667 CA LEU A 45 14.083 5.249 -14.591 1.00 62.42 C ATOM 668 C LEU A 45 15.132 4.146 -14.495 1.00 64.45 C ATOM 669 O LEU A 45 16.169 4.200 -15.158 1.00 3.23 O ATOM 670 CB LEU A 45 14.748 6.616 -14.428 1.00 2.44 C ATOM 671 CG LEU A 45 13.814 7.826 -14.465 1.00 54.03 C ATOM 672 CD1 LEU A 45 13.254 8.111 -13.080 1.00 52.54 C ATOM 673 CD2 LEU A 45 14.542 9.046 -15.010 1.00 51.01 C ATOM 0 H LEU A 45 13.148 5.661 -12.759 1.00 5.22 H new ATOM 0 HA LEU A 45 13.614 5.195 -15.574 1.00 62.42 H new ATOM 0 HB2 LEU A 45 15.285 6.626 -13.479 1.00 2.44 H new ATOM 0 HB3 LEU A 45 15.492 6.732 -15.216 1.00 2.44 H new ATOM 0 HG LEU A 45 12.982 7.598 -15.131 1.00 54.03 H new ATOM 0 HD11 LEU A 45 12.592 8.975 -13.126 1.00 52.54 H new ATOM 0 HD12 LEU A 45 12.695 7.244 -12.728 1.00 52.54 H new ATOM 0 HD13 LEU A 45 14.073 8.318 -12.392 1.00 52.54 H new ATOM 0 HD21 LEU A 45 13.862 9.897 -15.029 1.00 51.01 H new ATOM 0 HD22 LEU A 45 15.394 9.277 -14.371 1.00 51.01 H new ATOM 0 HD23 LEU A 45 14.892 8.839 -16.021 1.00 51.01 H new ATOM 685 N THR A 46 14.856 3.143 -13.668 1.00 75.50 N ATOM 686 CA THR A 46 15.774 2.026 -13.486 1.00 62.13 C ATOM 687 C THR A 46 15.083 0.695 -13.759 1.00 73.00 C ATOM 688 O THR A 46 13.858 0.594 -13.690 1.00 54.22 O ATOM 689 CB THR A 46 16.358 2.005 -12.061 1.00 45.32 C ATOM 690 OG1 THR A 46 15.680 2.962 -11.240 1.00 34.55 O ATOM 691 CG2 THR A 46 17.848 2.314 -12.082 1.00 51.04 C ATOM 0 H THR A 46 14.003 3.081 -13.113 1.00 75.50 H new ATOM 0 HA THR A 46 16.585 2.165 -14.201 1.00 62.13 H new ATOM 0 HB THR A 46 16.215 1.006 -11.649 1.00 45.32 H new ATOM 0 HG1 THR A 46 16.328 3.411 -10.658 1.00 34.55 H new ATOM 0 HG21 THR A 46 18.238 2.294 -11.064 1.00 51.04 H new ATOM 0 HG22 THR A 46 18.366 1.568 -12.684 1.00 51.04 H new ATOM 0 HG23 THR A 46 18.009 3.303 -12.512 1.00 51.04 H new ATOM 699 N LYS A 47 15.875 -0.326 -14.069 1.00 2.45 N ATOM 700 CA LYS A 47 15.340 -1.652 -14.350 1.00 61.40 C ATOM 701 C LYS A 47 14.980 -2.379 -13.058 1.00 74.02 C ATOM 702 O LYS A 47 13.805 -2.607 -12.772 1.00 31.15 O ATOM 703 CB LYS A 47 16.356 -2.476 -15.145 1.00 32.43 C ATOM 704 CG LYS A 47 15.758 -3.708 -15.803 1.00 40.33 C ATOM 705 CD LYS A 47 15.843 -4.923 -14.895 1.00 2.21 C ATOM 706 CE LYS A 47 17.129 -5.702 -15.126 1.00 32.24 C ATOM 707 NZ LYS A 47 16.907 -6.895 -15.990 1.00 0.43 N ATOM 0 H LYS A 47 16.891 -0.260 -14.132 1.00 2.45 H new ATOM 0 HA LYS A 47 14.434 -1.532 -14.943 1.00 61.40 H new ATOM 0 HB2 LYS A 47 16.802 -1.844 -15.913 1.00 32.43 H new ATOM 0 HB3 LYS A 47 17.162 -2.785 -14.479 1.00 32.43 H new ATOM 0 HG2 LYS A 47 14.716 -3.516 -16.058 1.00 40.33 H new ATOM 0 HG3 LYS A 47 16.282 -3.913 -16.737 1.00 40.33 H new ATOM 0 HD2 LYS A 47 15.791 -4.605 -13.854 1.00 2.21 H new ATOM 0 HD3 LYS A 47 14.986 -5.572 -15.073 1.00 2.21 H new ATOM 0 HE2 LYS A 47 17.870 -5.051 -15.590 1.00 32.24 H new ATOM 0 HE3 LYS A 47 17.539 -6.019 -14.167 1.00 32.24 H new ATOM 0 HZ1 LYS A 47 17.807 -7.399 -16.124 1.00 0.43 H new ATOM 0 HZ2 LYS A 47 16.219 -7.529 -15.536 1.00 0.43 H new ATOM 0 HZ3 LYS A 47 16.540 -6.591 -16.914 1.00 0.43 H new ATOM 721 N GLU A 48 15.998 -2.738 -12.283 1.00 33.35 N ATOM 722 CA GLU A 48 15.786 -3.438 -11.021 1.00 21.30 C ATOM 723 C GLU A 48 14.770 -2.701 -10.154 1.00 32.25 C ATOM 724 O GLU A 48 13.909 -3.319 -9.526 1.00 42.23 O ATOM 725 CB GLU A 48 17.108 -3.584 -10.265 1.00 3.42 C ATOM 726 CG GLU A 48 17.639 -5.007 -10.235 1.00 43.02 C ATOM 727 CD GLU A 48 18.585 -5.253 -9.075 1.00 54.03 C ATOM 728 OE1 GLU A 48 18.097 -5.432 -7.940 1.00 24.32 O ATOM 729 OE2 GLU A 48 19.812 -5.266 -9.304 1.00 64.31 O ATOM 0 H GLU A 48 16.977 -2.556 -12.506 1.00 33.35 H new ATOM 0 HA GLU A 48 15.393 -4.430 -11.246 1.00 21.30 H new ATOM 0 HB2 GLU A 48 17.854 -2.937 -10.726 1.00 3.42 H new ATOM 0 HB3 GLU A 48 16.972 -3.234 -9.242 1.00 3.42 H new ATOM 0 HG2 GLU A 48 16.802 -5.702 -10.170 1.00 43.02 H new ATOM 0 HG3 GLU A 48 18.156 -5.218 -11.171 1.00 43.02 H new ATOM 736 N ASP A 49 14.877 -1.377 -10.123 1.00 31.40 N ATOM 737 CA ASP A 49 13.968 -0.555 -9.333 1.00 53.13 C ATOM 738 C ASP A 49 12.514 -0.899 -9.644 1.00 65.41 C ATOM 739 O ASP A 49 11.643 -0.801 -8.779 1.00 64.52 O ATOM 740 CB ASP A 49 14.222 0.929 -9.604 1.00 63.35 C ATOM 741 CG ASP A 49 15.433 1.454 -8.858 1.00 54.30 C ATOM 742 OD1 ASP A 49 16.503 0.815 -8.938 1.00 11.41 O ATOM 743 OD2 ASP A 49 15.310 2.505 -8.195 1.00 31.03 O ATOM 0 H ASP A 49 15.584 -0.850 -10.636 1.00 31.40 H new ATOM 0 HA ASP A 49 14.154 -0.762 -8.279 1.00 53.13 H new ATOM 0 HB2 ASP A 49 14.364 1.081 -10.674 1.00 63.35 H new ATOM 0 HB3 ASP A 49 13.343 1.504 -9.314 1.00 63.35 H new ATOM 748 N CYS A 50 12.259 -1.302 -10.884 1.00 64.24 N ATOM 749 CA CYS A 50 10.912 -1.660 -11.311 1.00 41.00 C ATOM 750 C CYS A 50 10.254 -2.598 -10.303 1.00 54.04 C ATOM 751 O CYS A 50 9.128 -2.363 -9.864 1.00 34.24 O ATOM 752 CB CYS A 50 10.950 -2.321 -12.690 1.00 51.34 C ATOM 753 SG CYS A 50 9.318 -2.845 -13.309 1.00 4.23 S ATOM 0 H CYS A 50 12.969 -1.389 -11.612 1.00 64.24 H new ATOM 0 HA CYS A 50 10.321 -0.746 -11.370 1.00 41.00 H new ATOM 0 HB2 CYS A 50 11.391 -1.624 -13.403 1.00 51.34 H new ATOM 0 HB3 CYS A 50 11.606 -3.190 -12.647 1.00 51.34 H new ATOM 758 N CYS A 51 10.964 -3.661 -9.942 1.00 34.42 N ATOM 759 CA CYS A 51 10.450 -4.636 -8.987 1.00 11.33 C ATOM 760 C CYS A 51 10.129 -3.971 -7.651 1.00 23.21 C ATOM 761 O CYS A 51 9.127 -4.290 -7.012 1.00 75.40 O ATOM 762 CB CYS A 51 11.465 -5.761 -8.778 1.00 63.03 C ATOM 763 SG CYS A 51 11.066 -6.876 -7.394 1.00 50.11 S ATOM 0 H CYS A 51 11.897 -3.870 -10.296 1.00 34.42 H new ATOM 0 HA CYS A 51 9.531 -5.057 -9.394 1.00 11.33 H new ATOM 0 HB2 CYS A 51 11.535 -6.347 -9.694 1.00 63.03 H new ATOM 0 HB3 CYS A 51 12.447 -5.322 -8.605 1.00 63.03 H new ATOM 768 N ARG A 52 10.988 -3.046 -7.236 1.00 11.43 N ATOM 769 CA ARG A 52 10.797 -2.337 -5.976 1.00 41.31 C ATOM 770 C ARG A 52 9.332 -1.958 -5.782 1.00 52.42 C ATOM 771 O ARG A 52 8.801 -2.042 -4.676 1.00 33.35 O ATOM 772 CB ARG A 52 11.670 -1.081 -5.936 1.00 14.30 C ATOM 773 CG ARG A 52 12.331 -0.841 -4.588 1.00 73.25 C ATOM 774 CD ARG A 52 13.279 -1.973 -4.224 1.00 74.00 C ATOM 775 NE ARG A 52 14.481 -1.485 -3.554 1.00 21.52 N ATOM 776 CZ ARG A 52 15.481 -0.880 -4.186 1.00 34.51 C ATOM 777 NH1 ARG A 52 15.422 -0.689 -5.497 1.00 35.35 N ATOM 778 NH2 ARG A 52 16.542 -0.465 -3.507 1.00 10.25 N ATOM 0 H ARG A 52 11.823 -2.770 -7.753 1.00 11.43 H new ATOM 0 HA ARG A 52 11.092 -3.003 -5.165 1.00 41.31 H new ATOM 0 HB2 ARG A 52 12.443 -1.161 -6.701 1.00 14.30 H new ATOM 0 HB3 ARG A 52 11.058 -0.215 -6.190 1.00 14.30 H new ATOM 0 HG2 ARG A 52 12.879 0.101 -4.613 1.00 73.25 H new ATOM 0 HG3 ARG A 52 11.566 -0.744 -3.818 1.00 73.25 H new ATOM 0 HD2 ARG A 52 12.765 -2.682 -3.575 1.00 74.00 H new ATOM 0 HD3 ARG A 52 13.562 -2.514 -5.127 1.00 74.00 H new ATOM 0 HE ARG A 52 14.557 -1.616 -2.545 1.00 21.52 H new ATOM 0 HH11 ARG A 52 14.608 -1.007 -6.023 1.00 35.35 H new ATOM 0 HH12 ARG A 52 16.191 -0.224 -5.980 1.00 35.35 H new ATOM 0 HH21 ARG A 52 16.591 -0.610 -2.499 1.00 10.25 H new ATOM 0 HH22 ARG A 52 17.309 -0.001 -3.993 1.00 10.25 H new ATOM 792 N GLU A 53 8.686 -1.539 -6.866 1.00 74.20 N ATOM 793 CA GLU A 53 7.282 -1.146 -6.814 1.00 5.13 C ATOM 794 C GLU A 53 6.431 -2.249 -6.193 1.00 31.54 C ATOM 795 O GLU A 53 5.669 -2.009 -5.255 1.00 43.44 O ATOM 796 CB GLU A 53 6.769 -0.819 -8.218 1.00 33.25 C ATOM 797 CG GLU A 53 6.626 0.670 -8.482 1.00 51.21 C ATOM 798 CD GLU A 53 7.548 1.158 -9.582 1.00 40.34 C ATOM 799 OE1 GLU A 53 7.854 0.364 -10.496 1.00 43.53 O ATOM 800 OE2 GLU A 53 7.963 2.335 -9.529 1.00 40.12 O ATOM 0 H GLU A 53 9.112 -1.463 -7.790 1.00 74.20 H new ATOM 0 HA GLU A 53 7.203 -0.256 -6.190 1.00 5.13 H new ATOM 0 HB2 GLU A 53 7.451 -1.246 -8.953 1.00 33.25 H new ATOM 0 HB3 GLU A 53 5.802 -1.300 -8.363 1.00 33.25 H new ATOM 0 HG2 GLU A 53 5.594 0.889 -8.754 1.00 51.21 H new ATOM 0 HG3 GLU A 53 6.838 1.220 -7.565 1.00 51.21 H new ATOM 807 N CYS A 54 6.565 -3.461 -6.722 1.00 41.20 N ATOM 808 CA CYS A 54 5.809 -4.602 -6.222 1.00 74.41 C ATOM 809 C CYS A 54 6.608 -5.367 -5.171 1.00 3.30 C ATOM 810 O CYS A 54 6.100 -6.296 -4.545 1.00 24.34 O ATOM 811 CB CYS A 54 5.435 -5.537 -7.374 1.00 62.42 C ATOM 812 SG CYS A 54 3.690 -6.058 -7.373 1.00 74.22 S ATOM 0 H CYS A 54 7.191 -3.678 -7.498 1.00 41.20 H new ATOM 0 HA CYS A 54 4.898 -4.226 -5.757 1.00 74.41 H new ATOM 0 HB2 CYS A 54 5.653 -5.038 -8.318 1.00 62.42 H new ATOM 0 HB3 CYS A 54 6.068 -6.423 -7.328 1.00 62.42 H new ATOM 817 N ALA A 55 7.862 -4.967 -4.984 1.00 31.45 N ATOM 818 CA ALA A 55 8.731 -5.612 -4.007 1.00 62.53 C ATOM 819 C ALA A 55 8.185 -5.449 -2.593 1.00 51.11 C ATOM 820 O ALA A 55 8.429 -6.285 -1.724 1.00 32.21 O ATOM 821 CB ALA A 55 10.140 -5.046 -4.100 1.00 3.13 C ATOM 0 H ALA A 55 8.298 -4.200 -5.496 1.00 31.45 H new ATOM 0 HA ALA A 55 8.763 -6.678 -4.234 1.00 62.53 H new ATOM 0 HB1 ALA A 55 10.778 -5.536 -3.365 1.00 3.13 H new ATOM 0 HB2 ALA A 55 10.537 -5.221 -5.100 1.00 3.13 H new ATOM 0 HB3 ALA A 55 10.115 -3.974 -3.902 1.00 3.13 H new ATOM 827 N GLN A 56 7.446 -4.367 -2.370 1.00 42.35 N ATOM 828 CA GLN A 56 6.867 -4.094 -1.060 1.00 50.14 C ATOM 829 C GLN A 56 5.830 -5.150 -0.693 1.00 70.21 C ATOM 830 O GLN A 56 5.469 -5.301 0.473 1.00 24.34 O ATOM 831 CB GLN A 56 6.226 -2.705 -1.042 1.00 23.02 C ATOM 832 CG GLN A 56 7.085 -1.630 -1.688 1.00 23.11 C ATOM 833 CD GLN A 56 8.491 -1.588 -1.122 1.00 0.22 C ATOM 834 OE1 GLN A 56 9.413 -2.190 -1.673 1.00 10.11 O ATOM 835 NE2 GLN A 56 8.663 -0.874 -0.015 1.00 73.03 N ATOM 0 H GLN A 56 7.234 -3.665 -3.079 1.00 42.35 H new ATOM 0 HA GLN A 56 7.669 -4.126 -0.322 1.00 50.14 H new ATOM 0 HB2 GLN A 56 5.267 -2.750 -1.557 1.00 23.02 H new ATOM 0 HB3 GLN A 56 6.020 -2.422 -0.010 1.00 23.02 H new ATOM 0 HG2 GLN A 56 7.135 -1.807 -2.762 1.00 23.11 H new ATOM 0 HG3 GLN A 56 6.611 -0.658 -1.547 1.00 23.11 H new ATOM 0 HE21 GLN A 56 7.871 -0.391 0.408 1.00 73.03 H new ATOM 0 HE22 GLN A 56 9.587 -0.809 0.411 1.00 73.03 H new ATOM 844 N GLY A 57 5.353 -5.879 -1.698 1.00 23.33 N ATOM 845 CA GLY A 57 4.362 -6.912 -1.460 1.00 12.13 C ATOM 846 C GLY A 57 4.889 -8.301 -1.758 1.00 33.50 C ATOM 847 O GLY A 57 5.224 -9.055 -0.844 1.00 73.11 O ATOM 0 H GLY A 57 5.635 -5.772 -2.672 1.00 23.33 H new ATOM 0 HA2 GLY A 57 4.036 -6.866 -0.421 1.00 12.13 H new ATOM 0 HA3 GLY A 57 3.485 -6.719 -2.078 1.00 12.13 H new ATOM 851 N SER A 58 4.961 -8.643 -3.041 1.00 0.44 N ATOM 852 CA SER A 58 5.446 -9.953 -3.457 1.00 33.42 C ATOM 853 C SER A 58 6.590 -9.817 -4.457 1.00 32.12 C ATOM 854 O SER A 58 7.756 -10.021 -4.116 1.00 55.21 O ATOM 855 CB SER A 58 4.308 -10.769 -4.074 1.00 50.23 C ATOM 856 OG SER A 58 3.374 -9.927 -4.729 1.00 65.31 O ATOM 0 H SER A 58 4.689 -8.030 -3.810 1.00 0.44 H new ATOM 0 HA SER A 58 5.819 -10.472 -2.574 1.00 33.42 H new ATOM 0 HB2 SER A 58 4.716 -11.488 -4.785 1.00 50.23 H new ATOM 0 HB3 SER A 58 3.803 -11.341 -3.296 1.00 50.23 H new ATOM 0 HG SER A 58 2.658 -10.472 -5.116 1.00 65.31 H new ATOM 862 N CYS A 59 6.248 -9.471 -5.694 1.00 23.25 N ATOM 863 CA CYS A 59 7.245 -9.308 -6.745 1.00 54.51 C ATOM 864 C CYS A 59 8.039 -10.595 -6.946 1.00 44.55 C ATOM 865 O CYS A 59 7.610 -11.672 -6.533 1.00 11.41 O ATOM 866 CB CYS A 59 8.194 -8.157 -6.403 1.00 34.31 C ATOM 867 SG CYS A 59 9.619 -8.010 -7.528 1.00 12.51 S ATOM 0 H CYS A 59 5.288 -9.298 -5.993 1.00 23.25 H new ATOM 0 HA CYS A 59 6.723 -9.076 -7.673 1.00 54.51 H new ATOM 0 HB2 CYS A 59 7.634 -7.222 -6.419 1.00 34.31 H new ATOM 0 HB3 CYS A 59 8.560 -8.292 -5.385 1.00 34.31 H new