USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 346 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 48 CYS SG : rot -145:sc= 0.0947 USER MOD Set 1.2: A 51 CYS SG : rot 136:sc= 0.092 USER MOD Set 1.3: A 64 HIS : no HE2:sc= 0 X(o=0.19,f=0.045) USER MOD Set 2.1: A 20 CYS SG : rot 180:sc= -0.47 USER MOD Set 2.2: A 23 CYS SG : rot -49:sc= -0.0216 USER MOD Set 2.3: A 36 HIS : no HD1:sc= 0.0809 K(o=-0.41,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.26) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN :FLIP amide:sc= -5.22! C(o=-7.8!,f=-5.2!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.0542 (180deg=-0.491) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -1.09 K(o=-1.1,f=-3.4) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 56 ASN : amide:sc= -0.519 K(o=-0.52,f=-7.1!) USER MOD Single : A 60 ASN : amide:sc= -0.0282 K(o=-0.028,f=-1.9!) USER MOD Single : A 62 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0916) USER MOD Single : A 63 THR OG1 : rot -0:sc= 0.308 USER MOD Single : A 65 THR OG1 : rot -30:sc= 0.942 USER MOD ----------------------------------------------------------------- ATOM 73 N LYS A 16 44.143 -9.513 15.786 1.00 1.00 N ATOM 74 CA LYS A 16 43.080 -9.587 14.767 1.00 1.00 C ATOM 75 C LYS A 16 43.680 -10.007 13.419 1.00 1.00 C ATOM 76 O LYS A 16 43.898 -9.169 12.544 1.00 1.00 O ATOM 77 CB LYS A 16 42.368 -8.217 14.622 1.00 1.00 C ATOM 78 CG LYS A 16 43.395 -7.047 14.635 1.00 1.00 C ATOM 79 CD LYS A 16 43.615 -6.506 16.073 1.00 1.00 C ATOM 80 CE LYS A 16 42.504 -5.514 16.462 1.00 1.00 C ATOM 81 NZ LYS A 16 42.790 -4.965 17.818 1.00 1.00 N ATOM 0 HA LYS A 16 42.346 -10.329 15.083 1.00 1.00 H new ATOM 0 HB2 LYS A 16 41.800 -8.196 13.692 1.00 1.00 H new ATOM 0 HB3 LYS A 16 41.654 -8.087 15.435 1.00 1.00 H new ATOM 0 HG2 LYS A 16 44.345 -7.389 14.224 1.00 1.00 H new ATOM 0 HG3 LYS A 16 43.040 -6.242 13.991 1.00 1.00 H new ATOM 0 HD2 LYS A 16 43.631 -7.336 16.780 1.00 1.00 H new ATOM 0 HD3 LYS A 16 44.586 -6.014 16.136 1.00 1.00 H new ATOM 0 HE2 LYS A 16 42.450 -4.705 15.733 1.00 1.00 H new ATOM 0 HE3 LYS A 16 41.535 -6.014 16.456 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 42.042 -4.294 18.086 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 42.821 -5.743 18.508 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 43.707 -4.475 17.808 1.00 1.00 H new ATOM 95 N PRO A 17 43.947 -11.270 13.223 1.00 1.00 N ATOM 96 CA PRO A 17 44.538 -11.771 11.941 1.00 1.00 C ATOM 97 C PRO A 17 43.619 -11.508 10.743 1.00 1.00 C ATOM 98 O PRO A 17 44.065 -11.494 9.596 1.00 1.00 O ATOM 99 CB PRO A 17 44.737 -13.290 12.195 1.00 1.00 C ATOM 100 CG PRO A 17 44.724 -13.433 13.688 1.00 1.00 C ATOM 101 CD PRO A 17 43.733 -12.377 14.178 1.00 1.00 C ATOM 0 HA PRO A 17 45.468 -11.264 11.686 1.00 1.00 H new ATOM 0 HB2 PRO A 17 43.941 -13.876 11.734 1.00 1.00 H new ATOM 0 HB3 PRO A 17 45.678 -13.642 11.772 1.00 1.00 H new ATOM 0 HG2 PRO A 17 44.413 -14.434 13.986 1.00 1.00 H new ATOM 0 HG3 PRO A 17 45.716 -13.269 14.109 1.00 1.00 H new ATOM 0 HD2 PRO A 17 42.706 -12.742 14.153 1.00 1.00 H new ATOM 0 HD3 PRO A 17 43.938 -12.073 15.204 1.00 1.00 H new ATOM 109 N TYR A 18 42.334 -11.306 11.014 1.00 1.00 N ATOM 110 CA TYR A 18 41.349 -11.064 9.948 1.00 1.00 C ATOM 111 C TYR A 18 40.700 -9.703 10.108 1.00 1.00 C ATOM 112 O TYR A 18 39.604 -9.572 10.651 1.00 1.00 O ATOM 113 CB TYR A 18 40.284 -12.148 10.021 1.00 1.00 C ATOM 114 CG TYR A 18 40.952 -13.509 9.990 1.00 1.00 C ATOM 115 CD1 TYR A 18 41.272 -14.118 8.768 1.00 1.00 C ATOM 116 CD2 TYR A 18 41.242 -14.165 11.192 1.00 1.00 C ATOM 117 CE1 TYR A 18 41.876 -15.386 8.756 1.00 1.00 C ATOM 118 CE2 TYR A 18 41.848 -15.425 11.179 1.00 1.00 C ATOM 119 CZ TYR A 18 42.163 -16.037 9.963 1.00 1.00 C ATOM 120 OH TYR A 18 42.749 -17.288 9.952 1.00 1.00 O ATOM 0 H TYR A 18 41.944 -11.304 11.957 1.00 1.00 H new ATOM 0 HA TYR A 18 41.854 -11.087 8.982 1.00 1.00 H new ATOM 0 HB2 TYR A 18 39.699 -12.038 10.934 1.00 1.00 H new ATOM 0 HB3 TYR A 18 39.592 -12.051 9.185 1.00 1.00 H new ATOM 0 HD1 TYR A 18 41.055 -13.613 7.838 1.00 1.00 H new ATOM 0 HD2 TYR A 18 40.997 -13.696 12.133 1.00 1.00 H new ATOM 0 HE1 TYR A 18 42.119 -15.859 7.816 1.00 1.00 H new ATOM 0 HE2 TYR A 18 42.073 -15.925 12.109 1.00 1.00 H new ATOM 0 HH TYR A 18 42.881 -17.596 10.873 1.00 1.00 H new ATOM 130 N LYS A 19 41.383 -8.668 9.628 1.00 1.00 N ATOM 131 CA LYS A 19 40.881 -7.291 9.719 1.00 1.00 C ATOM 132 C LYS A 19 40.846 -6.664 8.334 1.00 1.00 C ATOM 133 O LYS A 19 41.616 -7.025 7.444 1.00 1.00 O ATOM 134 CB LYS A 19 41.776 -6.460 10.676 1.00 1.00 C ATOM 135 CG LYS A 19 43.292 -6.696 10.404 1.00 1.00 C ATOM 136 CD LYS A 19 43.846 -5.631 9.439 1.00 1.00 C ATOM 137 CE LYS A 19 45.246 -6.029 8.982 1.00 1.00 C ATOM 138 NZ LYS A 19 45.743 -5.017 8.008 1.00 1.00 N ATOM 0 H LYS A 19 42.290 -8.752 9.169 1.00 1.00 H new ATOM 0 HA LYS A 19 39.868 -7.303 10.122 1.00 1.00 H new ATOM 0 HB2 LYS A 19 41.547 -5.401 10.559 1.00 1.00 H new ATOM 0 HB3 LYS A 19 41.547 -6.724 11.708 1.00 1.00 H new ATOM 0 HG2 LYS A 19 43.844 -6.665 11.343 1.00 1.00 H new ATOM 0 HG3 LYS A 19 43.440 -7.689 9.980 1.00 1.00 H new ATOM 0 HD2 LYS A 19 43.187 -5.530 8.577 1.00 1.00 H new ATOM 0 HD3 LYS A 19 43.877 -4.660 9.933 1.00 1.00 H new ATOM 0 HE2 LYS A 19 45.918 -6.090 9.838 1.00 1.00 H new ATOM 0 HE3 LYS A 19 45.225 -7.017 8.521 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 46.698 -5.280 7.691 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 45.104 -4.980 7.189 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 45.775 -4.083 8.464 1.00 1.00 H new ATOM 152 N CYS A 20 39.939 -5.712 8.140 1.00 1.00 N ATOM 153 CA CYS A 20 39.805 -5.051 6.849 1.00 1.00 C ATOM 154 C CYS A 20 40.990 -4.129 6.576 1.00 1.00 C ATOM 155 O CYS A 20 41.102 -3.050 7.158 1.00 1.00 O ATOM 156 CB CYS A 20 38.502 -4.243 6.824 1.00 1.00 C ATOM 157 SG CYS A 20 38.094 -3.806 5.117 1.00 1.00 S ATOM 0 H CYS A 20 39.291 -5.383 8.855 1.00 1.00 H new ATOM 0 HA CYS A 20 39.784 -5.814 6.071 1.00 1.00 H new ATOM 0 HB2 CYS A 20 37.693 -4.825 7.265 1.00 1.00 H new ATOM 0 HB3 CYS A 20 38.610 -3.340 7.426 1.00 1.00 H new ATOM 0 HG CYS A 20 36.988 -3.123 5.096 1.00 1.00 H new ATOM 162 N ASP A 21 41.870 -4.553 5.675 1.00 1.00 N ATOM 163 CA ASP A 21 43.042 -3.753 5.321 1.00 1.00 C ATOM 164 C ASP A 21 42.633 -2.608 4.396 1.00 1.00 C ATOM 165 O ASP A 21 43.232 -2.375 3.346 1.00 1.00 O ATOM 166 CB ASP A 21 44.090 -4.635 4.630 1.00 1.00 C ATOM 167 CG ASP A 21 45.379 -3.847 4.405 1.00 1.00 C ATOM 168 OD1 ASP A 21 45.372 -2.648 4.636 1.00 1.00 O ATOM 169 OD2 ASP A 21 46.356 -4.457 4.002 1.00 1.00 O ATOM 0 H ASP A 21 41.797 -5.441 5.178 1.00 1.00 H new ATOM 0 HA ASP A 21 43.474 -3.337 6.231 1.00 1.00 H new ATOM 0 HB2 ASP A 21 44.295 -5.514 5.240 1.00 1.00 H new ATOM 0 HB3 ASP A 21 43.703 -4.992 3.676 1.00 1.00 H new ATOM 174 N ARG A 22 41.590 -1.880 4.781 1.00 1.00 N ATOM 175 CA ARG A 22 41.087 -0.748 3.982 1.00 1.00 C ATOM 176 C ARG A 22 40.636 0.393 4.899 1.00 1.00 C ATOM 177 O ARG A 22 40.747 1.570 4.555 1.00 1.00 O ATOM 178 CB ARG A 22 39.904 -1.205 3.114 1.00 1.00 C ATOM 179 CG ARG A 22 40.388 -2.201 2.050 1.00 1.00 C ATOM 180 CD ARG A 22 39.205 -2.664 1.195 1.00 1.00 C ATOM 181 NE ARG A 22 39.661 -3.615 0.178 1.00 1.00 N ATOM 182 CZ ARG A 22 39.857 -4.901 0.464 1.00 1.00 C ATOM 183 NH1 ARG A 22 39.649 -5.336 1.678 1.00 1.00 N ATOM 184 NH2 ARG A 22 40.262 -5.720 -0.470 1.00 1.00 N ATOM 0 H ARG A 22 41.070 -2.048 5.642 1.00 1.00 H new ATOM 0 HA ARG A 22 41.893 -0.391 3.340 1.00 1.00 H new ATOM 0 HB2 ARG A 22 39.142 -1.670 3.739 1.00 1.00 H new ATOM 0 HB3 ARG A 22 39.440 -0.343 2.634 1.00 1.00 H new ATOM 0 HG2 ARG A 22 41.144 -1.734 1.419 1.00 1.00 H new ATOM 0 HG3 ARG A 22 40.859 -3.059 2.530 1.00 1.00 H new ATOM 0 HD2 ARG A 22 38.450 -3.130 1.827 1.00 1.00 H new ATOM 0 HD3 ARG A 22 38.734 -1.805 0.716 1.00 1.00 H new ATOM 0 HE ARG A 22 39.832 -3.284 -0.772 1.00 1.00 H new ATOM 0 HH11 ARG A 22 39.337 -4.691 2.404 1.00 1.00 H new ATOM 0 HH12 ARG A 22 39.798 -6.320 1.900 1.00 1.00 H new ATOM 0 HH21 ARG A 22 40.427 -5.374 -1.415 1.00 1.00 H new ATOM 0 HH22 ARG A 22 40.413 -6.705 -0.254 1.00 1.00 H new ATOM 198 N CYS A 23 40.131 0.036 6.076 1.00 1.00 N ATOM 199 CA CYS A 23 39.662 1.023 7.055 1.00 1.00 C ATOM 200 C CYS A 23 40.073 0.596 8.461 1.00 1.00 C ATOM 201 O CYS A 23 40.815 -0.368 8.648 1.00 1.00 O ATOM 202 CB CYS A 23 38.136 1.160 6.972 1.00 1.00 C ATOM 203 SG CYS A 23 37.381 -0.482 7.029 1.00 1.00 S ATOM 0 H CYS A 23 40.034 -0.933 6.380 1.00 1.00 H new ATOM 0 HA CYS A 23 40.116 1.989 6.831 1.00 1.00 H new ATOM 0 HB2 CYS A 23 37.769 1.770 7.798 1.00 1.00 H new ATOM 0 HB3 CYS A 23 37.855 1.670 6.050 1.00 1.00 H new ATOM 0 HG CYS A 23 37.968 -1.260 6.169 1.00 1.00 H new ATOM 208 N GLN A 24 39.599 1.322 9.469 1.00 1.00 N ATOM 209 CA GLN A 24 39.928 1.024 10.860 1.00 1.00 C ATOM 210 C GLN A 24 39.324 -0.303 11.316 1.00 1.00 C ATOM 211 O GLN A 24 39.921 -1.008 12.130 1.00 1.00 O ATOM 212 CB GLN A 24 39.418 2.148 11.765 1.00 1.00 C ATOM 213 CG GLN A 24 40.077 3.477 11.376 1.00 1.00 C ATOM 214 CD GLN A 24 41.576 3.440 11.667 1.00 1.00 C ATOM 215 OE1 GLN A 24 41.986 3.090 12.774 1.00 1.00 O ATOM 216 NE2 GLN A 24 42.422 3.785 10.736 1.00 1.00 N ATOM 0 H GLN A 24 38.982 2.125 9.348 1.00 1.00 H new ATOM 0 HA GLN A 24 41.013 0.945 10.931 1.00 1.00 H new ATOM 0 HB2 GLN A 24 38.335 2.231 11.679 1.00 1.00 H new ATOM 0 HB3 GLN A 24 39.638 1.915 12.807 1.00 1.00 H new ATOM 0 HG2 GLN A 24 39.912 3.675 10.317 1.00 1.00 H new ATOM 0 HG3 GLN A 24 39.614 4.294 11.929 1.00 1.00 H new ATOM 0 HE21 GLN A 24 42.081 4.075 9.819 1.00 1.00 H new ATOM 0 HE22 GLN A 24 43.424 3.765 10.925 1.00 1.00 H new ATOM 225 N ALA A 25 38.151 -0.649 10.796 1.00 1.00 N ATOM 226 CA ALA A 25 37.463 -1.894 11.166 1.00 1.00 C ATOM 227 C ALA A 25 38.433 -3.068 11.282 1.00 1.00 C ATOM 228 O ALA A 25 39.391 -3.186 10.520 1.00 1.00 O ATOM 229 CB ALA A 25 36.400 -2.222 10.118 1.00 1.00 C ATOM 0 H ALA A 25 37.649 -0.084 10.111 1.00 1.00 H new ATOM 0 HA ALA A 25 37.001 -1.740 12.141 1.00 1.00 H new ATOM 0 HB1 ALA A 25 35.890 -3.145 10.393 1.00 1.00 H new ATOM 0 HB2 ALA A 25 35.676 -1.409 10.068 1.00 1.00 H new ATOM 0 HB3 ALA A 25 36.875 -2.346 9.145 1.00 1.00 H new ATOM 235 N SER A 26 38.191 -3.947 12.249 1.00 1.00 N ATOM 236 CA SER A 26 39.044 -5.117 12.471 1.00 1.00 C ATOM 237 C SER A 26 38.235 -6.274 13.039 1.00 1.00 C ATOM 238 O SER A 26 37.237 -6.065 13.729 1.00 1.00 O ATOM 239 CB SER A 26 40.176 -4.755 13.431 1.00 1.00 C ATOM 240 OG SER A 26 41.029 -3.805 12.808 1.00 1.00 O ATOM 0 H SER A 26 37.407 -3.873 12.897 1.00 1.00 H new ATOM 0 HA SER A 26 39.464 -5.427 11.514 1.00 1.00 H new ATOM 0 HB2 SER A 26 39.768 -4.345 14.355 1.00 1.00 H new ATOM 0 HB3 SER A 26 40.741 -5.648 13.700 1.00 1.00 H new ATOM 0 HG SER A 26 41.757 -3.568 13.420 1.00 1.00 H new ATOM 246 N PHE A 27 38.657 -7.502 12.754 1.00 1.00 N ATOM 247 CA PHE A 27 37.956 -8.697 13.245 1.00 1.00 C ATOM 248 C PHE A 27 38.921 -9.861 13.488 1.00 1.00 C ATOM 249 O PHE A 27 40.012 -9.918 12.919 1.00 1.00 O ATOM 250 CB PHE A 27 36.884 -9.118 12.231 1.00 1.00 C ATOM 251 CG PHE A 27 35.824 -8.039 12.119 1.00 1.00 C ATOM 252 CD1 PHE A 27 34.818 -7.948 13.088 1.00 1.00 C ATOM 253 CD2 PHE A 27 35.839 -7.135 11.043 1.00 1.00 C ATOM 254 CE1 PHE A 27 33.830 -6.961 12.986 1.00 1.00 C ATOM 255 CE2 PHE A 27 34.852 -6.146 10.942 1.00 1.00 C ATOM 256 CZ PHE A 27 33.847 -6.060 11.914 1.00 1.00 C ATOM 0 H PHE A 27 39.480 -7.702 12.186 1.00 1.00 H new ATOM 0 HA PHE A 27 37.491 -8.445 14.198 1.00 1.00 H new ATOM 0 HB2 PHE A 27 37.341 -9.293 11.257 1.00 1.00 H new ATOM 0 HB3 PHE A 27 36.427 -10.058 12.541 1.00 1.00 H new ATOM 0 HD1 PHE A 27 34.804 -8.641 13.916 1.00 1.00 H new ATOM 0 HD2 PHE A 27 36.613 -7.203 10.293 1.00 1.00 H new ATOM 0 HE1 PHE A 27 33.054 -6.895 13.735 1.00 1.00 H new ATOM 0 HE2 PHE A 27 34.866 -5.451 10.116 1.00 1.00 H new ATOM 0 HZ PHE A 27 33.085 -5.299 11.837 1.00 1.00 H new ATOM 266 N ARG A 28 38.503 -10.794 14.336 1.00 1.00 N ATOM 267 CA ARG A 28 39.312 -11.975 14.666 1.00 1.00 C ATOM 268 C ARG A 28 38.881 -13.185 13.843 1.00 1.00 C ATOM 269 O ARG A 28 39.508 -14.243 13.906 1.00 1.00 O ATOM 270 CB ARG A 28 39.157 -12.299 16.156 1.00 1.00 C ATOM 271 CG ARG A 28 39.715 -11.140 16.983 1.00 1.00 C ATOM 272 CD ARG A 28 39.584 -11.454 18.474 1.00 1.00 C ATOM 273 NE ARG A 28 40.082 -10.334 19.265 1.00 1.00 N ATOM 274 CZ ARG A 28 40.002 -10.334 20.591 1.00 1.00 C ATOM 275 NH1 ARG A 28 39.479 -11.352 21.216 1.00 1.00 N ATOM 276 NH2 ARG A 28 40.450 -9.311 21.268 1.00 1.00 N ATOM 0 H ARG A 28 37.602 -10.760 14.814 1.00 1.00 H new ATOM 0 HA ARG A 28 40.353 -11.751 14.434 1.00 1.00 H new ATOM 0 HB2 ARG A 28 38.107 -12.461 16.398 1.00 1.00 H new ATOM 0 HB3 ARG A 28 39.686 -13.221 16.397 1.00 1.00 H new ATOM 0 HG2 ARG A 28 40.761 -10.971 16.729 1.00 1.00 H new ATOM 0 HG3 ARG A 28 39.177 -10.222 16.747 1.00 1.00 H new ATOM 0 HD2 ARG A 28 38.541 -11.650 18.723 1.00 1.00 H new ATOM 0 HD3 ARG A 28 40.144 -12.357 18.714 1.00 1.00 H new ATOM 0 HE ARG A 28 40.500 -9.534 18.790 1.00 1.00 H new ATOM 0 HH11 ARG A 28 39.130 -12.151 20.687 1.00 1.00 H new ATOM 0 HH12 ARG A 28 39.419 -11.349 22.234 1.00 1.00 H new ATOM 0 HH21 ARG A 28 40.860 -8.515 20.779 1.00 1.00 H new ATOM 0 HH22 ARG A 28 40.390 -9.308 22.286 1.00 1.00 H new ATOM 290 N TYR A 29 37.807 -13.038 13.074 1.00 1.00 N ATOM 291 CA TYR A 29 37.274 -14.135 12.245 1.00 1.00 C ATOM 292 C TYR A 29 37.299 -13.772 10.762 1.00 1.00 C ATOM 293 O TYR A 29 37.126 -12.613 10.382 1.00 1.00 O ATOM 294 CB TYR A 29 35.833 -14.426 12.666 1.00 1.00 C ATOM 295 CG TYR A 29 35.798 -14.737 14.149 1.00 1.00 C ATOM 296 CD1 TYR A 29 35.638 -13.695 15.072 1.00 1.00 C ATOM 297 CD2 TYR A 29 35.926 -16.057 14.606 1.00 1.00 C ATOM 298 CE1 TYR A 29 35.607 -13.967 16.444 1.00 1.00 C ATOM 299 CE2 TYR A 29 35.895 -16.330 15.981 1.00 1.00 C ATOM 300 CZ TYR A 29 35.734 -15.284 16.899 1.00 1.00 C ATOM 301 OH TYR A 29 35.705 -15.551 18.254 1.00 1.00 O ATOM 0 H TYR A 29 37.280 -12.168 13.002 1.00 1.00 H new ATOM 0 HA TYR A 29 37.901 -15.014 12.394 1.00 1.00 H new ATOM 0 HB2 TYR A 29 35.198 -13.568 12.448 1.00 1.00 H new ATOM 0 HB3 TYR A 29 35.438 -15.268 12.097 1.00 1.00 H new ATOM 0 HD1 TYR A 29 35.538 -12.678 14.723 1.00 1.00 H new ATOM 0 HD2 TYR A 29 36.049 -16.864 13.898 1.00 1.00 H new ATOM 0 HE1 TYR A 29 35.485 -13.160 17.152 1.00 1.00 H new ATOM 0 HE2 TYR A 29 35.995 -17.346 16.332 1.00 1.00 H new ATOM 0 HH TYR A 29 35.805 -16.515 18.400 1.00 1.00 H new ATOM 311 N LYS A 30 37.521 -14.774 9.918 1.00 1.00 N ATOM 312 CA LYS A 30 37.570 -14.567 8.469 1.00 1.00 C ATOM 313 C LYS A 30 36.169 -14.359 7.901 1.00 1.00 C ATOM 314 O LYS A 30 35.980 -13.540 7.000 1.00 1.00 O ATOM 315 CB LYS A 30 38.242 -15.774 7.771 1.00 1.00 C ATOM 316 CG LYS A 30 37.737 -17.117 8.379 1.00 1.00 C ATOM 317 CD LYS A 30 38.732 -17.651 9.423 1.00 1.00 C ATOM 318 CE LYS A 30 38.179 -18.929 10.049 1.00 1.00 C ATOM 319 NZ LYS A 30 39.152 -19.439 11.053 1.00 1.00 N ATOM 0 H LYS A 30 37.670 -15.740 10.210 1.00 1.00 H new ATOM 0 HA LYS A 30 38.161 -13.671 8.279 1.00 1.00 H new ATOM 0 HB2 LYS A 30 38.025 -15.749 6.703 1.00 1.00 H new ATOM 0 HB3 LYS A 30 39.325 -15.705 7.878 1.00 1.00 H new ATOM 0 HG2 LYS A 30 36.762 -16.968 8.842 1.00 1.00 H new ATOM 0 HG3 LYS A 30 37.604 -17.853 7.586 1.00 1.00 H new ATOM 0 HD2 LYS A 30 39.695 -17.851 8.954 1.00 1.00 H new ATOM 0 HD3 LYS A 30 38.903 -16.900 10.195 1.00 1.00 H new ATOM 0 HE2 LYS A 30 37.218 -18.730 10.524 1.00 1.00 H new ATOM 0 HE3 LYS A 30 38.005 -19.680 9.279 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 38.782 -20.310 11.484 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 40.059 -19.642 10.586 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 39.296 -18.722 11.792 1.00 1.00 H new ATOM 333 N GLY A 31 35.184 -15.091 8.411 1.00 1.00 N ATOM 334 CA GLY A 31 33.814 -14.974 7.938 1.00 1.00 C ATOM 335 C GLY A 31 33.271 -13.593 8.246 1.00 1.00 C ATOM 336 O GLY A 31 32.546 -13.000 7.446 1.00 1.00 O ATOM 0 H GLY A 31 35.313 -15.775 9.157 1.00 1.00 H new ATOM 0 HA2 GLY A 31 33.775 -15.157 6.864 1.00 1.00 H new ATOM 0 HA3 GLY A 31 33.191 -15.732 8.413 1.00 1.00 H new ATOM 340 N ASN A 32 33.628 -13.072 9.415 1.00 1.00 N ATOM 341 CA ASN A 32 33.184 -11.752 9.826 1.00 1.00 C ATOM 342 C ASN A 32 33.754 -10.707 8.877 1.00 1.00 C ATOM 343 O ASN A 32 33.085 -9.735 8.526 1.00 1.00 O ATOM 344 CB ASN A 32 33.649 -11.462 11.252 1.00 1.00 C ATOM 345 CG ASN A 32 33.113 -10.109 11.712 1.00 1.00 C ATOM 346 OD1 ASN A 32 33.387 -9.035 11.023 1.00 1.00 O flip ATOM 347 ND2 ASN A 32 32.421 -10.030 12.726 1.00 1.00 N flip ATOM 0 H ASN A 32 34.224 -13.547 10.093 1.00 1.00 H new ATOM 0 HA ASN A 32 32.095 -11.716 9.796 1.00 1.00 H new ATOM 0 HB2 ASN A 32 33.301 -12.247 11.923 1.00 1.00 H new ATOM 0 HB3 ASN A 32 34.738 -11.465 11.296 1.00 1.00 H new ATOM 0 HD21 ASN A 32 32.207 -10.870 13.264 1.00 1.00 H new ATOM 0 HD22 ASN A 32 32.061 -9.125 13.029 1.00 1.00 H new ATOM 354 N LEU A 33 34.999 -10.913 8.458 1.00 1.00 N ATOM 355 CA LEU A 33 35.663 -9.987 7.551 1.00 1.00 C ATOM 356 C LEU A 33 34.913 -9.948 6.222 1.00 1.00 C ATOM 357 O LEU A 33 34.672 -8.882 5.657 1.00 1.00 O ATOM 358 CB LEU A 33 37.129 -10.436 7.336 1.00 1.00 C ATOM 359 CG LEU A 33 38.055 -9.224 7.090 1.00 1.00 C ATOM 360 CD1 LEU A 33 39.469 -9.721 6.761 1.00 1.00 C ATOM 361 CD2 LEU A 33 37.522 -8.352 5.937 1.00 1.00 C ATOM 0 H LEU A 33 35.567 -11.714 8.733 1.00 1.00 H new ATOM 0 HA LEU A 33 35.663 -8.985 7.981 1.00 1.00 H new ATOM 0 HB2 LEU A 33 37.474 -10.989 8.209 1.00 1.00 H new ATOM 0 HB3 LEU A 33 37.183 -11.116 6.486 1.00 1.00 H new ATOM 0 HG LEU A 33 38.082 -8.614 7.993 1.00 1.00 H new ATOM 0 HD11 LEU A 33 40.124 -8.867 6.587 1.00 1.00 H new ATOM 0 HD12 LEU A 33 39.852 -10.308 7.596 1.00 1.00 H new ATOM 0 HD13 LEU A 33 39.437 -10.342 5.866 1.00 1.00 H new ATOM 0 HD21 LEU A 33 38.190 -7.505 5.782 1.00 1.00 H new ATOM 0 HD22 LEU A 33 37.472 -8.946 5.025 1.00 1.00 H new ATOM 0 HD23 LEU A 33 36.526 -7.987 6.187 1.00 1.00 H new ATOM 373 N ALA A 34 34.535 -11.121 5.724 1.00 1.00 N ATOM 374 CA ALA A 34 33.809 -11.213 4.473 1.00 1.00 C ATOM 375 C ALA A 34 32.478 -10.498 4.608 1.00 1.00 C ATOM 376 O ALA A 34 32.028 -9.810 3.693 1.00 1.00 O ATOM 377 CB ALA A 34 33.578 -12.679 4.104 1.00 1.00 C ATOM 0 H ALA A 34 34.722 -12.018 6.172 1.00 1.00 H new ATOM 0 HA ALA A 34 34.395 -10.742 3.684 1.00 1.00 H new ATOM 0 HB1 ALA A 34 33.032 -12.735 3.162 1.00 1.00 H new ATOM 0 HB2 ALA A 34 34.539 -13.183 3.997 1.00 1.00 H new ATOM 0 HB3 ALA A 34 32.999 -13.165 4.889 1.00 1.00 H new ATOM 383 N SER A 35 31.846 -10.651 5.768 1.00 1.00 N ATOM 384 CA SER A 35 30.570 -10.005 6.025 1.00 1.00 C ATOM 385 C SER A 35 30.746 -8.494 5.971 1.00 1.00 C ATOM 386 O SER A 35 29.929 -7.774 5.396 1.00 1.00 O ATOM 387 CB SER A 35 30.037 -10.415 7.395 1.00 1.00 C ATOM 388 OG SER A 35 28.771 -9.805 7.607 1.00 1.00 O ATOM 0 H SER A 35 32.198 -11.216 6.541 1.00 1.00 H new ATOM 0 HA SER A 35 29.854 -10.315 5.264 1.00 1.00 H new ATOM 0 HB2 SER A 35 29.945 -11.500 7.453 1.00 1.00 H new ATOM 0 HB3 SER A 35 30.735 -10.112 8.175 1.00 1.00 H new ATOM 0 HG SER A 35 28.425 -10.067 8.485 1.00 1.00 H new ATOM 394 N HIS A 36 31.829 -8.012 6.572 1.00 1.00 N ATOM 395 CA HIS A 36 32.131 -6.588 6.596 1.00 1.00 C ATOM 396 C HIS A 36 32.455 -6.081 5.187 1.00 1.00 C ATOM 397 O HIS A 36 32.149 -4.937 4.853 1.00 1.00 O ATOM 398 CB HIS A 36 33.318 -6.336 7.543 1.00 1.00 C ATOM 399 CG HIS A 36 33.830 -4.924 7.389 1.00 1.00 C ATOM 400 ND1 HIS A 36 33.207 -3.828 7.969 1.00 1.00 N ATOM 401 CD2 HIS A 36 34.903 -4.426 6.701 1.00 1.00 C ATOM 402 CE1 HIS A 36 33.910 -2.732 7.617 1.00 1.00 C ATOM 403 NE2 HIS A 36 34.957 -3.041 6.844 1.00 1.00 N ATOM 0 H HIS A 36 32.516 -8.593 7.052 1.00 1.00 H new ATOM 0 HA HIS A 36 31.258 -6.044 6.957 1.00 1.00 H new ATOM 0 HB2 HIS A 36 33.010 -6.506 8.575 1.00 1.00 H new ATOM 0 HB3 HIS A 36 34.118 -7.044 7.328 1.00 1.00 H new ATOM 0 HD2 HIS A 36 35.604 -5.018 6.132 1.00 1.00 H new ATOM 0 HE1 HIS A 36 33.658 -1.727 7.922 1.00 1.00 H new ATOM 0 HE2 HIS A 36 35.645 -2.402 6.446 1.00 1.00 H new ATOM 411 N LYS A 37 33.079 -6.923 4.369 1.00 1.00 N ATOM 412 CA LYS A 37 33.446 -6.537 3.010 1.00 1.00 C ATOM 413 C LYS A 37 32.212 -6.169 2.193 1.00 1.00 C ATOM 414 O LYS A 37 32.287 -5.371 1.258 1.00 1.00 O ATOM 415 CB LYS A 37 34.209 -7.676 2.322 1.00 1.00 C ATOM 416 CG LYS A 37 34.747 -7.196 0.968 1.00 1.00 C ATOM 417 CD LYS A 37 35.590 -8.303 0.333 1.00 1.00 C ATOM 418 CE LYS A 37 36.131 -7.825 -1.016 1.00 1.00 C ATOM 419 NZ LYS A 37 37.041 -6.664 -0.807 1.00 1.00 N ATOM 0 H LYS A 37 33.341 -7.876 4.623 1.00 1.00 H new ATOM 0 HA LYS A 37 34.091 -5.660 3.071 1.00 1.00 H new ATOM 0 HB2 LYS A 37 35.033 -8.008 2.954 1.00 1.00 H new ATOM 0 HB3 LYS A 37 33.551 -8.533 2.179 1.00 1.00 H new ATOM 0 HG2 LYS A 37 33.920 -6.931 0.309 1.00 1.00 H new ATOM 0 HG3 LYS A 37 35.349 -6.297 1.102 1.00 1.00 H new ATOM 0 HD2 LYS A 37 36.415 -8.570 0.993 1.00 1.00 H new ATOM 0 HD3 LYS A 37 34.987 -9.201 0.197 1.00 1.00 H new ATOM 0 HE2 LYS A 37 36.666 -8.635 -1.512 1.00 1.00 H new ATOM 0 HE3 LYS A 37 35.306 -7.541 -1.670 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 37.647 -6.543 -1.644 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 36.477 -5.803 -0.660 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 37.635 -6.835 0.029 1.00 1.00 H new ATOM 552 N TYR A 46 41.238 -1.774 -8.230 1.00 1.00 N ATOM 553 CA TYR A 46 41.896 -1.056 -9.334 1.00 1.00 C ATOM 554 C TYR A 46 41.381 -1.541 -10.684 1.00 1.00 C ATOM 555 O TYR A 46 41.227 -2.740 -10.914 1.00 1.00 O ATOM 556 CB TYR A 46 43.407 -1.273 -9.258 1.00 1.00 C ATOM 557 CG TYR A 46 43.884 -0.899 -7.870 1.00 1.00 C ATOM 558 CD1 TYR A 46 44.036 0.448 -7.526 1.00 1.00 C ATOM 559 CD2 TYR A 46 44.156 -1.898 -6.924 1.00 1.00 C ATOM 560 CE1 TYR A 46 44.464 0.799 -6.239 1.00 1.00 C ATOM 561 CE2 TYR A 46 44.583 -1.546 -5.636 1.00 1.00 C ATOM 562 CZ TYR A 46 44.736 -0.196 -5.295 1.00 1.00 C ATOM 563 OH TYR A 46 45.153 0.154 -4.026 1.00 1.00 O ATOM 0 HA TYR A 46 41.668 0.005 -9.238 1.00 1.00 H new ATOM 0 HB2 TYR A 46 43.650 -2.314 -9.473 1.00 1.00 H new ATOM 0 HB3 TYR A 46 43.914 -0.666 -10.008 1.00 1.00 H new ATOM 0 HD1 TYR A 46 43.823 1.218 -8.253 1.00 1.00 H new ATOM 0 HD2 TYR A 46 44.036 -2.938 -7.188 1.00 1.00 H new ATOM 0 HE1 TYR A 46 44.584 1.840 -5.976 1.00 1.00 H new ATOM 0 HE2 TYR A 46 44.794 -2.315 -4.907 1.00 1.00 H new ATOM 0 HH TYR A 46 45.297 -0.656 -3.494 1.00 1.00 H new ATOM 573 N ARG A 47 41.117 -0.600 -11.584 1.00 1.00 N ATOM 574 CA ARG A 47 40.627 -0.923 -12.931 1.00 1.00 C ATOM 575 C ARG A 47 41.335 -0.046 -13.959 1.00 1.00 C ATOM 576 O ARG A 47 41.406 1.174 -13.815 1.00 1.00 O ATOM 577 CB ARG A 47 39.109 -0.709 -13.003 1.00 1.00 C ATOM 578 CG ARG A 47 38.581 -1.157 -14.373 1.00 1.00 C ATOM 579 CD ARG A 47 37.065 -0.963 -14.426 1.00 1.00 C ATOM 580 NE ARG A 47 36.527 -1.521 -15.669 1.00 1.00 N ATOM 581 CZ ARG A 47 36.547 -0.831 -16.808 1.00 1.00 C ATOM 582 NH1 ARG A 47 37.066 0.366 -16.832 1.00 1.00 N ATOM 583 NH2 ARG A 47 36.054 -1.354 -17.896 1.00 1.00 N ATOM 0 H ARG A 47 41.233 0.398 -11.410 1.00 1.00 H new ATOM 0 HA ARG A 47 40.841 -1.969 -13.150 1.00 1.00 H new ATOM 0 HB2 ARG A 47 38.616 -1.273 -12.212 1.00 1.00 H new ATOM 0 HB3 ARG A 47 38.873 0.343 -12.839 1.00 1.00 H new ATOM 0 HG2 ARG A 47 39.060 -0.581 -15.165 1.00 1.00 H new ATOM 0 HG3 ARG A 47 38.830 -2.204 -14.546 1.00 1.00 H new ATOM 0 HD2 ARG A 47 36.599 -1.449 -13.569 1.00 1.00 H new ATOM 0 HD3 ARG A 47 36.824 0.098 -14.361 1.00 1.00 H new ATOM 0 HE ARG A 47 36.128 -2.460 -15.662 1.00 1.00 H new ATOM 0 HH11 ARG A 47 37.455 0.770 -15.980 1.00 1.00 H new ATOM 0 HH12 ARG A 47 37.083 0.897 -17.703 1.00 1.00 H new ATOM 0 HH21 ARG A 47 35.653 -2.292 -17.875 1.00 1.00 H new ATOM 0 HH22 ARG A 47 36.069 -0.825 -18.768 1.00 1.00 H new ATOM 597 N CYS A 48 41.863 -0.664 -15.010 1.00 1.00 N ATOM 598 CA CYS A 48 42.577 0.065 -16.060 1.00 1.00 C ATOM 599 C CYS A 48 41.598 0.716 -17.036 1.00 1.00 C ATOM 600 O CYS A 48 40.948 0.040 -17.834 1.00 1.00 O ATOM 601 CB CYS A 48 43.492 -0.908 -16.815 1.00 1.00 C ATOM 602 SG CYS A 48 44.195 -0.102 -18.263 1.00 1.00 S ATOM 0 H CYS A 48 41.811 -1.672 -15.160 1.00 1.00 H new ATOM 0 HA CYS A 48 43.171 0.853 -15.598 1.00 1.00 H new ATOM 0 HB2 CYS A 48 44.290 -1.252 -16.158 1.00 1.00 H new ATOM 0 HB3 CYS A 48 42.927 -1.789 -17.119 1.00 1.00 H new ATOM 0 HG CYS A 48 44.307 -0.965 -19.229 1.00 1.00 H new ATOM 607 N ASN A 49 41.502 2.040 -16.974 1.00 1.00 N ATOM 608 CA ASN A 49 40.606 2.785 -17.854 1.00 1.00 C ATOM 609 C ASN A 49 41.024 2.642 -19.322 1.00 1.00 C ATOM 610 O ASN A 49 40.186 2.639 -20.223 1.00 1.00 O ATOM 611 CB ASN A 49 40.609 4.264 -17.455 1.00 1.00 C ATOM 612 CG ASN A 49 41.990 4.869 -17.694 1.00 1.00 C ATOM 613 OD1 ASN A 49 42.357 5.148 -18.835 1.00 1.00 O ATOM 614 ND2 ASN A 49 42.787 5.080 -16.682 1.00 1.00 N ATOM 0 H ASN A 49 42.033 2.620 -16.324 1.00 1.00 H new ATOM 0 HA ASN A 49 39.601 2.376 -17.747 1.00 1.00 H new ATOM 0 HB2 ASN A 49 39.861 4.806 -18.033 1.00 1.00 H new ATOM 0 HB3 ASN A 49 40.336 4.366 -16.405 1.00 1.00 H new ATOM 0 HD21 ASN A 49 43.714 5.476 -16.837 1.00 1.00 H new ATOM 0 HD22 ASN A 49 42.483 4.849 -15.736 1.00 1.00 H new ATOM 621 N ILE A 50 42.328 2.522 -19.551 1.00 1.00 N ATOM 622 CA ILE A 50 42.879 2.400 -20.900 1.00 1.00 C ATOM 623 C ILE A 50 42.385 1.122 -21.583 1.00 1.00 C ATOM 624 O ILE A 50 41.941 1.146 -22.731 1.00 1.00 O ATOM 625 CB ILE A 50 44.417 2.384 -20.821 1.00 1.00 C ATOM 626 CG1 ILE A 50 44.928 3.601 -20.002 1.00 1.00 C ATOM 627 CG2 ILE A 50 45.007 2.430 -22.237 1.00 1.00 C ATOM 628 CD1 ILE A 50 46.364 3.338 -19.531 1.00 1.00 C ATOM 0 H ILE A 50 43.031 2.506 -18.812 1.00 1.00 H new ATOM 0 HA ILE A 50 42.544 3.253 -21.491 1.00 1.00 H new ATOM 0 HB ILE A 50 44.734 1.467 -20.324 1.00 1.00 H new ATOM 0 HG12 ILE A 50 44.894 4.503 -20.613 1.00 1.00 H new ATOM 0 HG13 ILE A 50 44.279 3.773 -19.144 1.00 1.00 H new ATOM 0 HG21 ILE A 50 46.095 2.419 -22.178 1.00 1.00 H new ATOM 0 HG22 ILE A 50 44.665 1.563 -22.802 1.00 1.00 H new ATOM 0 HG23 ILE A 50 44.680 3.341 -22.738 1.00 1.00 H new ATOM 0 HD11 ILE A 50 46.721 4.193 -18.957 1.00 1.00 H new ATOM 0 HD12 ILE A 50 46.384 2.446 -18.905 1.00 1.00 H new ATOM 0 HD13 ILE A 50 47.009 3.188 -20.397 1.00 1.00 H new ATOM 640 N CYS A 51 42.461 -0.004 -20.881 1.00 1.00 N ATOM 641 CA CYS A 51 42.025 -1.304 -21.426 1.00 1.00 C ATOM 642 C CYS A 51 40.696 -1.728 -20.802 1.00 1.00 C ATOM 643 O CYS A 51 39.709 -1.933 -21.509 1.00 1.00 O ATOM 644 CB CYS A 51 43.093 -2.368 -21.143 1.00 1.00 C ATOM 645 SG CYS A 51 44.709 -1.774 -21.708 1.00 1.00 S ATOM 0 H CYS A 51 42.821 -0.052 -19.928 1.00 1.00 H new ATOM 0 HA CYS A 51 41.888 -1.203 -22.503 1.00 1.00 H new ATOM 0 HB2 CYS A 51 43.128 -2.588 -20.076 1.00 1.00 H new ATOM 0 HB3 CYS A 51 42.838 -3.298 -21.652 1.00 1.00 H new ATOM 0 HG CYS A 51 45.609 -2.044 -20.809 1.00 1.00 H new ATOM 650 N GLY A 52 40.665 -1.860 -19.480 1.00 1.00 N ATOM 651 CA GLY A 52 39.444 -2.252 -18.751 1.00 1.00 C ATOM 652 C GLY A 52 39.685 -3.440 -17.821 1.00 1.00 C ATOM 653 O GLY A 52 38.732 -4.008 -17.286 1.00 1.00 O ATOM 0 H GLY A 52 41.474 -1.702 -18.879 1.00 1.00 H new ATOM 0 HA2 GLY A 52 39.082 -1.404 -18.169 1.00 1.00 H new ATOM 0 HA3 GLY A 52 38.661 -2.505 -19.466 1.00 1.00 H new ATOM 657 N ALA A 53 40.941 -3.820 -17.613 1.00 1.00 N ATOM 658 CA ALA A 53 41.276 -4.952 -16.747 1.00 1.00 C ATOM 659 C ALA A 53 41.126 -4.590 -15.276 1.00 1.00 C ATOM 660 O ALA A 53 41.500 -3.502 -14.839 1.00 1.00 O ATOM 661 CB ALA A 53 42.711 -5.397 -17.028 1.00 1.00 C ATOM 0 H ALA A 53 41.749 -3.361 -18.033 1.00 1.00 H new ATOM 0 HA ALA A 53 40.584 -5.766 -16.963 1.00 1.00 H new ATOM 0 HB1 ALA A 53 42.963 -6.240 -16.384 1.00 1.00 H new ATOM 0 HB2 ALA A 53 42.801 -5.698 -18.072 1.00 1.00 H new ATOM 0 HB3 ALA A 53 43.394 -4.571 -16.828 1.00 1.00 H new ATOM 667 N GLN A 54 40.574 -5.520 -14.503 1.00 1.00 N ATOM 668 CA GLN A 54 40.365 -5.328 -13.064 1.00 1.00 C ATOM 669 C GLN A 54 41.449 -6.055 -12.275 1.00 1.00 C ATOM 670 O GLN A 54 41.798 -7.197 -12.572 1.00 1.00 O ATOM 671 CB GLN A 54 38.990 -5.866 -12.668 1.00 1.00 C ATOM 672 CG GLN A 54 37.900 -5.008 -13.316 1.00 1.00 C ATOM 673 CD GLN A 54 36.522 -5.551 -12.950 1.00 1.00 C ATOM 674 OE1 GLN A 54 36.413 -6.474 -12.145 1.00 1.00 O ATOM 675 NE2 GLN A 54 35.459 -5.029 -13.497 1.00 1.00 N ATOM 0 H GLN A 54 40.259 -6.426 -14.850 1.00 1.00 H new ATOM 0 HA GLN A 54 40.416 -4.263 -12.837 1.00 1.00 H new ATOM 0 HB2 GLN A 54 38.888 -6.904 -12.986 1.00 1.00 H new ATOM 0 HB3 GLN A 54 38.881 -5.853 -11.584 1.00 1.00 H new ATOM 0 HG2 GLN A 54 37.993 -3.974 -12.983 1.00 1.00 H new ATOM 0 HG3 GLN A 54 38.023 -5.006 -14.399 1.00 1.00 H new ATOM 0 HE21 GLN A 54 35.553 -4.263 -14.164 1.00 1.00 H new ATOM 0 HE22 GLN A 54 34.534 -5.386 -13.257 1.00 1.00 H new ATOM 684 N PHE A 55 41.996 -5.384 -11.267 1.00 1.00 N ATOM 685 CA PHE A 55 43.061 -5.968 -10.435 1.00 1.00 C ATOM 686 C PHE A 55 42.780 -5.777 -8.948 1.00 1.00 C ATOM 687 O PHE A 55 42.261 -4.754 -8.502 1.00 1.00 O ATOM 688 CB PHE A 55 44.402 -5.310 -10.803 1.00 1.00 C ATOM 689 CG PHE A 55 44.920 -5.895 -12.108 1.00 1.00 C ATOM 690 CD1 PHE A 55 45.614 -7.113 -12.087 1.00 1.00 C ATOM 691 CD2 PHE A 55 44.712 -5.235 -13.328 1.00 1.00 C ATOM 692 CE1 PHE A 55 46.096 -7.669 -13.277 1.00 1.00 C ATOM 693 CE2 PHE A 55 45.200 -5.793 -14.518 1.00 1.00 C ATOM 694 CZ PHE A 55 45.891 -7.007 -14.492 1.00 1.00 C ATOM 0 H PHE A 55 41.726 -4.437 -11.001 1.00 1.00 H new ATOM 0 HA PHE A 55 43.102 -7.040 -10.628 1.00 1.00 H new ATOM 0 HB2 PHE A 55 44.274 -4.232 -10.902 1.00 1.00 H new ATOM 0 HB3 PHE A 55 45.128 -5.473 -10.007 1.00 1.00 H new ATOM 0 HD1 PHE A 55 45.777 -7.624 -11.149 1.00 1.00 H new ATOM 0 HD2 PHE A 55 44.176 -4.298 -13.351 1.00 1.00 H new ATOM 0 HE1 PHE A 55 46.626 -8.610 -13.257 1.00 1.00 H new ATOM 0 HE2 PHE A 55 45.041 -5.283 -15.457 1.00 1.00 H new ATOM 0 HZ PHE A 55 46.267 -7.434 -15.410 1.00 1.00 H new ATOM 704 N ASN A 56 43.149 -6.784 -8.163 1.00 1.00 N ATOM 705 CA ASN A 56 42.962 -6.747 -6.709 1.00 1.00 C ATOM 706 C ASN A 56 44.284 -6.427 -6.019 1.00 1.00 C ATOM 707 O ASN A 56 44.359 -6.310 -4.795 1.00 1.00 O ATOM 708 CB ASN A 56 42.438 -8.101 -6.218 1.00 1.00 C ATOM 709 CG ASN A 56 43.466 -9.202 -6.472 1.00 1.00 C ATOM 710 OD1 ASN A 56 44.481 -8.967 -7.126 1.00 1.00 O ATOM 711 ND2 ASN A 56 43.258 -10.395 -5.989 1.00 1.00 N ATOM 0 H ASN A 56 43.582 -7.641 -8.507 1.00 1.00 H new ATOM 0 HA ASN A 56 42.237 -5.970 -6.466 1.00 1.00 H new ATOM 0 HB2 ASN A 56 42.213 -8.045 -5.153 1.00 1.00 H new ATOM 0 HB3 ASN A 56 41.506 -8.342 -6.728 1.00 1.00 H new ATOM 0 HD21 ASN A 56 43.938 -11.137 -6.153 1.00 1.00 H new ATOM 0 HD22 ASN A 56 42.415 -10.586 -5.447 1.00 1.00 H new ATOM 718 N ARG A 57 45.345 -6.284 -6.806 1.00 1.00 N ATOM 719 CA ARG A 57 46.684 -5.977 -6.259 1.00 1.00 C ATOM 720 C ARG A 57 47.382 -4.868 -7.086 1.00 1.00 C ATOM 721 O ARG A 57 47.336 -4.911 -8.316 1.00 1.00 O ATOM 722 CB ARG A 57 47.542 -7.264 -6.279 1.00 1.00 C ATOM 723 CG ARG A 57 47.140 -8.215 -5.118 1.00 1.00 C ATOM 724 CD ARG A 57 47.909 -7.856 -3.837 1.00 1.00 C ATOM 725 NE ARG A 57 49.329 -8.122 -4.025 1.00 1.00 N ATOM 726 CZ ARG A 57 50.203 -7.939 -3.042 1.00 1.00 C ATOM 727 NH1 ARG A 57 49.799 -7.499 -1.881 1.00 1.00 N ATOM 728 NH2 ARG A 57 51.465 -8.197 -3.245 1.00 1.00 N ATOM 0 H ARG A 57 45.316 -6.373 -7.822 1.00 1.00 H new ATOM 0 HA ARG A 57 46.573 -5.616 -5.237 1.00 1.00 H new ATOM 0 HB2 ARG A 57 47.416 -7.775 -7.233 1.00 1.00 H new ATOM 0 HB3 ARG A 57 48.597 -7.004 -6.193 1.00 1.00 H new ATOM 0 HG2 ARG A 57 46.067 -8.144 -4.937 1.00 1.00 H new ATOM 0 HG3 ARG A 57 47.349 -9.248 -5.397 1.00 1.00 H new ATOM 0 HD2 ARG A 57 47.756 -6.805 -3.592 1.00 1.00 H new ATOM 0 HD3 ARG A 57 47.528 -8.438 -2.998 1.00 1.00 H new ATOM 0 HE ARG A 57 49.659 -8.456 -4.931 1.00 1.00 H new ATOM 0 HH11 ARG A 57 48.811 -7.295 -1.728 1.00 1.00 H new ATOM 0 HH12 ARG A 57 50.471 -7.359 -1.127 1.00 1.00 H new ATOM 0 HH21 ARG A 57 51.776 -8.537 -4.155 1.00 1.00 H new ATOM 0 HH22 ARG A 57 52.141 -8.058 -2.494 1.00 1.00 H new ATOM 742 N PRO A 58 48.005 -3.906 -6.465 1.00 1.00 N ATOM 743 CA PRO A 58 48.700 -2.810 -7.210 1.00 1.00 C ATOM 744 C PRO A 58 49.960 -3.310 -7.923 1.00 1.00 C ATOM 745 O PRO A 58 50.402 -2.707 -8.900 1.00 1.00 O ATOM 746 CB PRO A 58 49.035 -1.765 -6.123 1.00 1.00 C ATOM 747 CG PRO A 58 49.130 -2.553 -4.851 1.00 1.00 C ATOM 748 CD PRO A 58 48.147 -3.727 -5.000 1.00 1.00 C ATOM 0 HA PRO A 58 48.079 -2.397 -8.005 1.00 1.00 H new ATOM 0 HB2 PRO A 58 49.972 -1.253 -6.342 1.00 1.00 H new ATOM 0 HB3 PRO A 58 48.261 -1.000 -6.058 1.00 1.00 H new ATOM 0 HG2 PRO A 58 50.146 -2.914 -4.691 1.00 1.00 H new ATOM 0 HG3 PRO A 58 48.872 -1.936 -3.990 1.00 1.00 H new ATOM 0 HD2 PRO A 58 48.531 -4.630 -4.525 1.00 1.00 H new ATOM 0 HD3 PRO A 58 47.188 -3.504 -4.532 1.00 1.00 H new ATOM 756 N ALA A 59 50.531 -4.405 -7.432 1.00 1.00 N ATOM 757 CA ALA A 59 51.739 -4.966 -8.029 1.00 1.00 C ATOM 758 C ALA A 59 51.499 -5.285 -9.493 1.00 1.00 C ATOM 759 O ALA A 59 52.264 -4.874 -10.366 1.00 1.00 O ATOM 760 CB ALA A 59 52.148 -6.240 -7.288 1.00 1.00 C ATOM 0 H ALA A 59 50.179 -4.920 -6.625 1.00 1.00 H new ATOM 0 HA ALA A 59 52.540 -4.231 -7.949 1.00 1.00 H new ATOM 0 HB1 ALA A 59 53.050 -6.651 -7.741 1.00 1.00 H new ATOM 0 HB2 ALA A 59 52.342 -6.006 -6.241 1.00 1.00 H new ATOM 0 HB3 ALA A 59 51.344 -6.973 -7.353 1.00 1.00 H new ATOM 766 N ASN A 60 50.425 -6.018 -9.769 1.00 1.00 N ATOM 767 CA ASN A 60 50.083 -6.385 -11.133 1.00 1.00 C ATOM 768 C ASN A 60 49.782 -5.132 -11.949 1.00 1.00 C ATOM 769 O ASN A 60 50.146 -5.039 -13.121 1.00 1.00 O ATOM 770 CB ASN A 60 48.867 -7.325 -11.137 1.00 1.00 C ATOM 771 CG ASN A 60 49.257 -8.692 -10.573 1.00 1.00 C ATOM 772 OD1 ASN A 60 50.438 -9.038 -10.547 1.00 1.00 O ATOM 773 ND2 ASN A 60 48.334 -9.495 -10.119 1.00 1.00 N ATOM 0 H ASN A 60 49.778 -6.369 -9.063 1.00 1.00 H new ATOM 0 HA ASN A 60 50.929 -6.904 -11.583 1.00 1.00 H new ATOM 0 HB2 ASN A 60 48.062 -6.894 -10.542 1.00 1.00 H new ATOM 0 HB3 ASN A 60 48.487 -7.437 -12.153 1.00 1.00 H new ATOM 0 HD21 ASN A 60 48.592 -10.408 -9.743 1.00 1.00 H new ATOM 0 HD22 ASN A 60 47.355 -9.210 -10.140 1.00 1.00 H new ATOM 780 N LEU A 61 49.113 -4.164 -11.331 1.00 1.00 N ATOM 781 CA LEU A 61 48.766 -2.921 -12.007 1.00 1.00 C ATOM 782 C LEU A 61 50.045 -2.171 -12.379 1.00 1.00 C ATOM 783 O LEU A 61 50.168 -1.634 -13.481 1.00 1.00 O ATOM 784 CB LEU A 61 47.867 -2.061 -11.086 1.00 1.00 C ATOM 785 CG LEU A 61 46.821 -1.254 -11.894 1.00 1.00 C ATOM 786 CD1 LEU A 61 47.525 -0.343 -12.907 1.00 1.00 C ATOM 787 CD2 LEU A 61 45.830 -2.203 -12.623 1.00 1.00 C ATOM 0 H LEU A 61 48.800 -4.218 -10.362 1.00 1.00 H new ATOM 0 HA LEU A 61 48.212 -3.137 -12.921 1.00 1.00 H new ATOM 0 HB2 LEU A 61 47.356 -2.706 -10.372 1.00 1.00 H new ATOM 0 HB3 LEU A 61 48.488 -1.376 -10.509 1.00 1.00 H new ATOM 0 HG LEU A 61 46.252 -0.638 -11.198 1.00 1.00 H new ATOM 0 HD11 LEU A 61 46.780 0.220 -13.470 1.00 1.00 H new ATOM 0 HD12 LEU A 61 48.181 0.350 -12.379 1.00 1.00 H new ATOM 0 HD13 LEU A 61 48.116 -0.950 -13.593 1.00 1.00 H new ATOM 0 HD21 LEU A 61 45.106 -1.612 -13.183 1.00 1.00 H new ATOM 0 HD22 LEU A 61 46.381 -2.847 -13.309 1.00 1.00 H new ATOM 0 HD23 LEU A 61 45.308 -2.817 -11.889 1.00 1.00 H new ATOM 799 N LYS A 62 51.004 -2.144 -11.460 1.00 1.00 N ATOM 800 CA LYS A 62 52.271 -1.480 -11.692 1.00 1.00 C ATOM 801 C LYS A 62 52.942 -2.106 -12.901 1.00 1.00 C ATOM 802 O LYS A 62 53.433 -1.409 -13.789 1.00 1.00 O ATOM 803 CB LYS A 62 53.153 -1.644 -10.453 1.00 1.00 C ATOM 804 CG LYS A 62 54.495 -0.947 -10.667 1.00 1.00 C ATOM 805 CD LYS A 62 55.347 -1.108 -9.407 1.00 1.00 C ATOM 806 CE LYS A 62 56.772 -0.641 -9.687 1.00 1.00 C ATOM 807 NZ LYS A 62 56.789 0.827 -9.947 1.00 1.00 N ATOM 0 H LYS A 62 50.921 -2.580 -10.541 1.00 1.00 H new ATOM 0 HA LYS A 62 52.114 -0.418 -11.880 1.00 1.00 H new ATOM 0 HB2 LYS A 62 52.651 -1.223 -9.582 1.00 1.00 H new ATOM 0 HB3 LYS A 62 53.313 -2.703 -10.249 1.00 1.00 H new ATOM 0 HG2 LYS A 62 55.009 -1.377 -11.527 1.00 1.00 H new ATOM 0 HG3 LYS A 62 54.340 0.110 -10.884 1.00 1.00 H new ATOM 0 HD2 LYS A 62 54.918 -0.528 -8.590 1.00 1.00 H new ATOM 0 HD3 LYS A 62 55.351 -2.151 -9.090 1.00 1.00 H new ATOM 0 HE2 LYS A 62 57.413 -0.875 -8.837 1.00 1.00 H new ATOM 0 HE3 LYS A 62 57.175 -1.175 -10.547 1.00 1.00 H new ATOM 0 HZ1 LYS A 62 57.773 1.161 -9.985 1.00 1.00 H new ATOM 0 HZ2 LYS A 62 56.321 1.024 -10.854 1.00 1.00 H new ATOM 0 HZ3 LYS A 62 56.285 1.321 -9.183 1.00 1.00 H new ATOM 821 N THR A 63 52.962 -3.434 -12.938 1.00 1.00 N ATOM 822 CA THR A 63 53.556 -4.161 -14.041 1.00 1.00 C ATOM 823 C THR A 63 52.744 -3.918 -15.308 1.00 1.00 C ATOM 824 O THR A 63 53.299 -3.909 -16.407 1.00 1.00 O ATOM 825 CB THR A 63 53.598 -5.651 -13.714 1.00 1.00 C ATOM 826 OG1 THR A 63 52.295 -6.098 -13.377 1.00 1.00 O ATOM 827 CG2 THR A 63 54.544 -5.888 -12.535 1.00 1.00 C ATOM 0 H THR A 63 52.569 -4.028 -12.208 1.00 1.00 H new ATOM 0 HA THR A 63 54.575 -3.810 -14.202 1.00 1.00 H new ATOM 0 HB THR A 63 53.957 -6.204 -14.582 1.00 1.00 H new ATOM 0 HG1 THR A 63 51.668 -5.346 -13.425 1.00 1.00 H new ATOM 0 HG21 THR A 63 54.574 -6.952 -12.301 1.00 1.00 H new ATOM 0 HG22 THR A 63 55.545 -5.545 -12.797 1.00 1.00 H new ATOM 0 HG23 THR A 63 54.188 -5.335 -11.666 1.00 1.00 H new ATOM 835 N HIS A 64 51.441 -3.713 -15.147 1.00 1.00 N ATOM 836 CA HIS A 64 50.560 -3.448 -16.282 1.00 1.00 C ATOM 837 C HIS A 64 50.846 -2.053 -16.825 1.00 1.00 C ATOM 838 O HIS A 64 50.861 -1.819 -18.033 1.00 1.00 O ATOM 839 CB HIS A 64 49.092 -3.544 -15.851 1.00 1.00 C ATOM 840 CG HIS A 64 48.197 -3.430 -17.058 1.00 1.00 C ATOM 841 ND1 HIS A 64 48.183 -4.385 -18.064 1.00 1.00 N ATOM 842 CD2 HIS A 64 47.279 -2.481 -17.430 1.00 1.00 C ATOM 843 CE1 HIS A 64 47.282 -3.991 -18.985 1.00 1.00 C ATOM 844 NE2 HIS A 64 46.701 -2.835 -18.647 1.00 1.00 N ATOM 0 H HIS A 64 50.970 -3.725 -14.242 1.00 1.00 H new ATOM 0 HA HIS A 64 50.745 -4.191 -17.058 1.00 1.00 H new ATOM 0 HB2 HIS A 64 48.914 -4.492 -15.343 1.00 1.00 H new ATOM 0 HB3 HIS A 64 48.860 -2.752 -15.139 1.00 1.00 H new ATOM 0 HD1 HIS A 64 48.751 -5.231 -18.100 1.00 1.00 H new ATOM 0 HD2 HIS A 64 47.040 -1.593 -16.864 1.00 1.00 H new ATOM 0 HE1 HIS A 64 47.057 -4.542 -19.886 1.00 1.00 H new ATOM 852 N THR A 65 51.078 -1.111 -15.916 1.00 1.00 N ATOM 853 CA THR A 65 51.370 0.264 -16.316 1.00 1.00 C ATOM 854 C THR A 65 52.660 0.296 -17.130 1.00 1.00 C ATOM 855 O THR A 65 52.946 1.257 -17.844 1.00 1.00 O ATOM 856 CB THR A 65 51.498 1.183 -15.085 1.00 1.00 C ATOM 857 OG1 THR A 65 52.634 0.794 -14.334 1.00 1.00 O ATOM 858 CG2 THR A 65 50.235 1.097 -14.184 1.00 1.00 C ATOM 0 H THR A 65 51.070 -1.270 -14.908 1.00 1.00 H new ATOM 0 HA THR A 65 50.545 0.631 -16.926 1.00 1.00 H new ATOM 0 HB THR A 65 51.602 2.211 -15.431 1.00 1.00 H new ATOM 0 HG1 THR A 65 52.781 -0.169 -14.439 1.00 1.00 H new ATOM 0 HG21 THR A 65 50.356 1.756 -13.324 1.00 1.00 H new ATOM 0 HG22 THR A 65 49.359 1.403 -14.756 1.00 1.00 H new ATOM 0 HG23 THR A 65 50.103 0.071 -13.839 1.00 1.00 H new ATOM 866 N ARG A 66 53.443 -0.772 -17.008 1.00 1.00 N ATOM 867 CA ARG A 66 54.713 -0.863 -17.726 1.00 1.00 C ATOM 868 C ARG A 66 54.515 -0.518 -19.208 1.00 1.00 C ATOM 869 O ARG A 66 55.294 0.248 -19.774 1.00 1.00 O ATOM 870 CB ARG A 66 55.271 -2.287 -17.601 1.00 1.00 C ATOM 871 CG ARG A 66 56.673 -2.368 -18.220 1.00 1.00 C ATOM 872 CD ARG A 66 57.215 -3.790 -18.058 1.00 1.00 C ATOM 873 NE ARG A 66 56.379 -4.738 -18.800 1.00 1.00 N ATOM 874 CZ ARG A 66 56.569 -4.973 -20.098 1.00 1.00 C ATOM 875 NH1 ARG A 66 57.507 -4.338 -20.745 1.00 1.00 N ATOM 876 NH2 ARG A 66 55.812 -5.836 -20.721 1.00 1.00 N ATOM 0 H ARG A 66 53.225 -1.580 -16.425 1.00 1.00 H new ATOM 0 HA ARG A 66 55.416 -0.153 -17.290 1.00 1.00 H new ATOM 0 HB2 ARG A 66 55.313 -2.577 -16.551 1.00 1.00 H new ATOM 0 HB3 ARG A 66 54.605 -2.991 -18.100 1.00 1.00 H new ATOM 0 HG2 ARG A 66 56.633 -2.100 -19.276 1.00 1.00 H new ATOM 0 HG3 ARG A 66 57.339 -1.655 -17.735 1.00 1.00 H new ATOM 0 HD2 ARG A 66 58.242 -3.839 -18.420 1.00 1.00 H new ATOM 0 HD3 ARG A 66 57.236 -4.061 -17.002 1.00 1.00 H new ATOM 0 HE ARG A 66 55.632 -5.231 -18.310 1.00 1.00 H new ATOM 0 HH11 ARG A 66 58.095 -3.662 -20.257 1.00 1.00 H new ATOM 0 HH12 ARG A 66 57.653 -4.518 -21.738 1.00 1.00 H new ATOM 0 HH21 ARG A 66 55.077 -6.329 -20.214 1.00 1.00 H new ATOM 0 HH22 ARG A 66 55.956 -6.017 -21.714 1.00 1.00 H new