USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot -30:sc= 0.677 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 119:sc= 1.1 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -75:sc= -0.902 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0613 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.29 K(o=-1.3,f=-3.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -73:sc= 0.676 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 37 GLN : amide:sc= -0.162 X(o=-0.16,f=-0.0058) USER MOD Single : A 38 SER OG : rot -68:sc= 1 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc=-0.00955 K(o=-0.0096,f=-0.63) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 98:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -32.939 3.014 7.832 1.00 0.00 N ATOM 53 CA THR A 5 -31.623 3.576 7.409 1.00 0.00 C ATOM 54 C THR A 5 -30.520 2.527 7.578 1.00 0.00 C ATOM 55 O THR A 5 -29.556 2.503 6.839 1.00 0.00 O ATOM 56 CB THR A 5 -31.379 4.768 8.337 1.00 0.00 C ATOM 57 OG1 THR A 5 -31.774 4.427 9.658 1.00 0.00 O ATOM 58 CG2 THR A 5 -32.192 5.969 7.853 1.00 0.00 C ATOM 0 HA THR A 5 -31.621 3.872 6.360 1.00 0.00 H new ATOM 0 HB THR A 5 -30.319 5.023 8.329 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.500 3.770 9.623 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.017 6.817 8.515 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.887 6.230 6.840 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.252 5.717 7.859 1.00 0.00 H new ATOM 66 N THR A 6 -30.657 1.661 8.546 1.00 0.00 N ATOM 67 CA THR A 6 -29.618 0.611 8.767 1.00 0.00 C ATOM 68 C THR A 6 -29.349 -0.157 7.467 1.00 0.00 C ATOM 69 O THR A 6 -28.277 -0.696 7.266 1.00 0.00 O ATOM 70 CB THR A 6 -30.209 -0.320 9.830 1.00 0.00 C ATOM 71 OG1 THR A 6 -29.290 -1.369 10.102 1.00 0.00 O ATOM 72 CG2 THR A 6 -31.526 -0.913 9.325 1.00 0.00 C ATOM 0 H THR A 6 -31.444 1.634 9.194 1.00 0.00 H new ATOM 0 HA THR A 6 -28.666 1.037 9.084 1.00 0.00 H new ATOM 0 HB THR A 6 -30.397 0.247 10.742 1.00 0.00 H new ATOM 0 HG1 THR A 6 -29.666 -1.965 10.783 1.00 0.00 H new ATOM 0 HG21 THR A 6 -31.942 -1.574 10.085 1.00 0.00 H new ATOM 0 HG22 THR A 6 -32.232 -0.108 9.118 1.00 0.00 H new ATOM 0 HG23 THR A 6 -31.344 -1.479 8.412 1.00 0.00 H new ATOM 80 N GLU A 7 -30.312 -0.210 6.586 1.00 0.00 N ATOM 81 CA GLU A 7 -30.111 -0.944 5.301 1.00 0.00 C ATOM 82 C GLU A 7 -29.110 -0.197 4.415 1.00 0.00 C ATOM 83 O GLU A 7 -28.136 -0.759 3.953 1.00 0.00 O ATOM 84 CB GLU A 7 -31.490 -0.978 4.641 1.00 0.00 C ATOM 85 CG GLU A 7 -31.417 -1.801 3.353 1.00 0.00 C ATOM 86 CD GLU A 7 -32.739 -2.545 3.147 1.00 0.00 C ATOM 87 OE1 GLU A 7 -33.226 -3.121 4.105 1.00 0.00 O ATOM 88 OE2 GLU A 7 -33.240 -2.524 2.035 1.00 0.00 O ATOM 0 H GLU A 7 -31.229 0.223 6.700 1.00 0.00 H new ATOM 0 HA GLU A 7 -29.710 -1.946 5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -32.221 -1.413 5.323 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -31.824 0.036 4.420 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -31.218 -1.149 2.503 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -30.592 -2.512 3.409 1.00 0.00 H new ATOM 95 N VAL A 8 -29.342 1.066 4.176 1.00 0.00 N ATOM 96 CA VAL A 8 -28.401 1.849 3.320 1.00 0.00 C ATOM 97 C VAL A 8 -27.050 2.002 4.026 1.00 0.00 C ATOM 98 O VAL A 8 -26.026 2.176 3.394 1.00 0.00 O ATOM 99 CB VAL A 8 -29.069 3.213 3.119 1.00 0.00 C ATOM 100 CG1 VAL A 8 -30.394 3.026 2.377 1.00 0.00 C ATOM 101 CG2 VAL A 8 -29.338 3.868 4.477 1.00 0.00 C ATOM 0 H VAL A 8 -30.140 1.589 4.535 1.00 0.00 H new ATOM 0 HA VAL A 8 -28.207 1.357 2.367 1.00 0.00 H new ATOM 0 HB VAL A 8 -28.407 3.853 2.536 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -30.871 3.996 2.233 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -30.206 2.567 1.407 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -31.051 2.382 2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -29.813 4.837 4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -29.997 3.229 5.065 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -28.396 4.005 5.008 1.00 0.00 H new ATOM 111 N ARG A 9 -27.040 1.933 5.331 1.00 0.00 N ATOM 112 CA ARG A 9 -25.760 2.068 6.078 1.00 0.00 C ATOM 113 C ARG A 9 -24.863 0.859 5.798 1.00 0.00 C ATOM 114 O ARG A 9 -23.682 0.997 5.545 1.00 0.00 O ATOM 115 CB ARG A 9 -26.174 2.110 7.551 1.00 0.00 C ATOM 116 CG ARG A 9 -24.928 2.159 8.437 1.00 0.00 C ATOM 117 CD ARG A 9 -24.979 3.403 9.332 1.00 0.00 C ATOM 118 NE ARG A 9 -24.633 2.910 10.696 1.00 0.00 N ATOM 119 CZ ARG A 9 -24.211 3.748 11.604 1.00 0.00 C ATOM 120 NH1 ARG A 9 -24.760 4.926 11.712 1.00 0.00 N ATOM 121 NH2 ARG A 9 -23.239 3.405 12.406 1.00 0.00 N ATOM 0 H ARG A 9 -27.866 1.789 5.911 1.00 0.00 H new ATOM 0 HA ARG A 9 -25.194 2.954 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -26.799 2.983 7.738 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -26.771 1.232 7.796 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -24.871 1.260 9.050 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -24.031 2.181 7.818 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -24.272 4.161 8.995 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -25.968 3.860 9.317 1.00 0.00 H new ATOM 0 HE ARG A 9 -24.726 1.919 10.920 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -25.520 5.194 11.087 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -24.429 5.580 12.422 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.810 2.483 12.323 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -22.909 4.059 13.116 1.00 0.00 H new ATOM 135 N GLU A 10 -25.418 -0.323 5.834 1.00 0.00 N ATOM 136 CA GLU A 10 -24.602 -1.542 5.564 1.00 0.00 C ATOM 137 C GLU A 10 -24.121 -1.534 4.111 1.00 0.00 C ATOM 138 O GLU A 10 -22.985 -1.856 3.822 1.00 0.00 O ATOM 139 CB GLU A 10 -25.544 -2.720 5.813 1.00 0.00 C ATOM 140 CG GLU A 10 -24.773 -3.859 6.485 1.00 0.00 C ATOM 141 CD GLU A 10 -25.439 -5.194 6.149 1.00 0.00 C ATOM 142 OE1 GLU A 10 -26.658 -5.242 6.152 1.00 0.00 O ATOM 143 OE2 GLU A 10 -24.719 -6.146 5.895 1.00 0.00 O ATOM 0 H GLU A 10 -26.402 -0.497 6.039 1.00 0.00 H new ATOM 0 HA GLU A 10 -23.716 -1.596 6.196 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -26.375 -2.407 6.445 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -25.971 -3.063 4.871 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -23.737 -3.861 6.145 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -24.754 -3.712 7.565 1.00 0.00 H new ATOM 150 N ARG A 11 -24.976 -1.161 3.195 1.00 0.00 N ATOM 151 CA ARG A 11 -24.567 -1.124 1.759 1.00 0.00 C ATOM 152 C ARG A 11 -23.389 -0.164 1.580 1.00 0.00 C ATOM 153 O ARG A 11 -22.519 -0.379 0.757 1.00 0.00 O ATOM 154 CB ARG A 11 -25.796 -0.613 1.004 1.00 0.00 C ATOM 155 CG ARG A 11 -26.509 -1.786 0.324 1.00 0.00 C ATOM 156 CD ARG A 11 -26.778 -1.440 -1.144 1.00 0.00 C ATOM 157 NE ARG A 11 -27.975 -2.246 -1.518 1.00 0.00 N ATOM 158 CZ ARG A 11 -28.270 -2.429 -2.775 1.00 0.00 C ATOM 159 NH1 ARG A 11 -27.341 -2.789 -3.617 1.00 0.00 N ATOM 160 NH2 ARG A 11 -29.495 -2.252 -3.190 1.00 0.00 N ATOM 0 H ARG A 11 -25.939 -0.880 3.379 1.00 0.00 H new ATOM 0 HA ARG A 11 -24.247 -2.100 1.393 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -26.476 -0.112 1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -25.497 0.124 0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -25.897 -2.685 0.390 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -27.447 -2.001 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -26.965 -0.374 -1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -25.922 -1.690 -1.771 1.00 0.00 H new ATOM 0 HE ARG A 11 -28.563 -2.654 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -26.384 -2.927 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -27.572 -2.932 -4.600 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -30.221 -1.971 -2.531 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -29.726 -2.395 -4.173 1.00 0.00 H new ATOM 174 N ARG A 12 -23.352 0.890 2.349 1.00 0.00 N ATOM 175 CA ARG A 12 -22.227 1.863 2.233 1.00 0.00 C ATOM 176 C ARG A 12 -20.964 1.270 2.863 1.00 0.00 C ATOM 177 O ARG A 12 -19.858 1.567 2.457 1.00 0.00 O ATOM 178 CB ARG A 12 -22.687 3.102 3.005 1.00 0.00 C ATOM 179 CG ARG A 12 -22.518 4.346 2.129 1.00 0.00 C ATOM 180 CD ARG A 12 -21.145 4.971 2.388 1.00 0.00 C ATOM 181 NE ARG A 12 -20.646 5.372 1.043 1.00 0.00 N ATOM 182 CZ ARG A 12 -21.148 6.419 0.447 1.00 0.00 C ATOM 183 NH1 ARG A 12 -21.019 7.601 0.984 1.00 0.00 N ATOM 184 NH2 ARG A 12 -21.778 6.284 -0.688 1.00 0.00 N ATOM 0 H ARG A 12 -24.053 1.120 3.054 1.00 0.00 H new ATOM 0 HA ARG A 12 -21.988 2.103 1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -23.730 2.992 3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -22.106 3.208 3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -22.615 4.079 1.077 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -23.305 5.068 2.348 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -21.222 5.831 3.053 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -20.470 4.259 2.864 1.00 0.00 H new ATOM 0 HE ARG A 12 -19.912 4.829 0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -20.525 7.707 1.870 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -21.412 8.419 0.518 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -21.878 5.360 -1.109 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -22.170 7.102 -1.154 1.00 0.00 H new ATOM 198 N ARG A 13 -21.126 0.429 3.851 1.00 0.00 N ATOM 199 CA ARG A 13 -19.941 -0.194 4.513 1.00 0.00 C ATOM 200 C ARG A 13 -19.261 -1.178 3.556 1.00 0.00 C ATOM 201 O ARG A 13 -18.061 -1.362 3.590 1.00 0.00 O ATOM 202 CB ARG A 13 -20.505 -0.931 5.729 1.00 0.00 C ATOM 203 CG ARG A 13 -20.568 0.025 6.920 1.00 0.00 C ATOM 204 CD ARG A 13 -21.037 -0.736 8.163 1.00 0.00 C ATOM 205 NE ARG A 13 -20.553 0.076 9.315 1.00 0.00 N ATOM 206 CZ ARG A 13 -20.294 -0.500 10.456 1.00 0.00 C ATOM 207 NH1 ARG A 13 -19.499 -1.533 10.500 1.00 0.00 N ATOM 208 NH2 ARG A 13 -20.830 -0.041 11.554 1.00 0.00 N ATOM 0 H ARG A 13 -22.030 0.146 4.229 1.00 0.00 H new ATOM 0 HA ARG A 13 -19.191 0.544 4.798 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -21.500 -1.316 5.505 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.878 -1.789 5.971 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -19.587 0.465 7.099 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -21.251 0.847 6.704 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -22.122 -0.836 8.179 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -20.623 -1.744 8.189 1.00 0.00 H new ATOM 0 HE ARG A 13 -20.424 1.082 9.211 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -19.080 -1.891 9.642 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -19.297 -1.983 11.393 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -21.451 0.768 11.519 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -20.628 -0.491 12.447 1.00 0.00 H new ATOM 222 N SER A 14 -20.023 -1.811 2.704 1.00 0.00 N ATOM 223 CA SER A 14 -19.429 -2.787 1.739 1.00 0.00 C ATOM 224 C SER A 14 -18.295 -2.134 0.944 1.00 0.00 C ATOM 225 O SER A 14 -17.372 -2.798 0.517 1.00 0.00 O ATOM 226 CB SER A 14 -20.566 -3.196 0.801 1.00 0.00 C ATOM 227 OG SER A 14 -21.804 -2.696 1.294 1.00 0.00 O ATOM 0 H SER A 14 -21.034 -1.695 2.633 1.00 0.00 H new ATOM 0 HA SER A 14 -19.005 -3.648 2.256 1.00 0.00 H new ATOM 0 HB2 SER A 14 -20.380 -2.808 -0.201 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.609 -4.282 0.719 1.00 0.00 H new ATOM 0 HG SER A 14 -22.194 -2.082 0.637 1.00 0.00 H new ATOM 233 N TYR A 15 -18.367 -0.842 0.726 1.00 0.00 N ATOM 234 CA TYR A 15 -17.297 -0.139 -0.057 1.00 0.00 C ATOM 235 C TYR A 15 -15.907 -0.689 0.304 1.00 0.00 C ATOM 236 O TYR A 15 -15.017 -0.738 -0.522 1.00 0.00 O ATOM 237 CB TYR A 15 -17.436 1.345 0.321 1.00 0.00 C ATOM 238 CG TYR A 15 -16.562 1.684 1.510 1.00 0.00 C ATOM 239 CD1 TYR A 15 -16.949 1.297 2.798 1.00 0.00 C ATOM 240 CD2 TYR A 15 -15.368 2.390 1.321 1.00 0.00 C ATOM 241 CE1 TYR A 15 -16.141 1.615 3.898 1.00 0.00 C ATOM 242 CE2 TYR A 15 -14.561 2.709 2.419 1.00 0.00 C ATOM 243 CZ TYR A 15 -14.947 2.321 3.708 1.00 0.00 C ATOM 244 OH TYR A 15 -14.152 2.635 4.790 1.00 0.00 O ATOM 0 H TYR A 15 -19.122 -0.241 1.057 1.00 0.00 H new ATOM 0 HA TYR A 15 -17.405 -0.288 -1.131 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -17.158 1.968 -0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -18.477 1.569 0.554 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.871 0.753 2.944 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -15.069 2.689 0.327 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.439 1.316 4.892 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.640 3.254 2.272 1.00 0.00 H new ATOM 0 HH TYR A 15 -13.361 3.125 4.483 1.00 0.00 H new ATOM 254 N LEU A 16 -15.727 -1.119 1.525 1.00 0.00 N ATOM 255 CA LEU A 16 -14.410 -1.682 1.930 1.00 0.00 C ATOM 256 C LEU A 16 -14.610 -2.980 2.705 1.00 0.00 C ATOM 257 O LEU A 16 -13.959 -3.230 3.699 1.00 0.00 O ATOM 258 CB LEU A 16 -13.767 -0.621 2.819 1.00 0.00 C ATOM 259 CG LEU A 16 -12.305 -0.991 3.089 1.00 0.00 C ATOM 260 CD1 LEU A 16 -11.541 -1.094 1.766 1.00 0.00 C ATOM 261 CD2 LEU A 16 -11.661 0.086 3.963 1.00 0.00 C ATOM 0 H LEU A 16 -16.436 -1.104 2.258 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.784 -1.916 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -13.822 0.354 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -14.312 -0.542 3.760 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.268 -1.952 3.602 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.502 -1.357 1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.997 -1.862 1.142 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.579 -0.136 1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.621 -0.176 4.156 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.704 1.046 3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.199 0.157 4.909 1.00 0.00 H new ATOM 273 N THR A 17 -15.503 -3.812 2.251 1.00 0.00 N ATOM 274 CA THR A 17 -15.737 -5.104 2.959 1.00 0.00 C ATOM 275 C THR A 17 -14.408 -5.858 3.116 1.00 0.00 C ATOM 276 O THR A 17 -14.093 -6.331 4.190 1.00 0.00 O ATOM 277 CB THR A 17 -16.716 -5.904 2.086 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.022 -5.177 0.903 1.00 0.00 O ATOM 279 CG2 THR A 17 -18.002 -6.172 2.872 1.00 0.00 C ATOM 0 H THR A 17 -16.080 -3.657 1.424 1.00 0.00 H new ATOM 0 HA THR A 17 -16.146 -4.950 3.958 1.00 0.00 H new ATOM 0 HB THR A 17 -16.254 -6.852 1.810 1.00 0.00 H new ATOM 0 HG1 THR A 17 -17.637 -4.445 1.119 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.696 -6.740 2.252 1.00 0.00 H new ATOM 0 HG22 THR A 17 -17.767 -6.743 3.770 1.00 0.00 H new ATOM 0 HG23 THR A 17 -18.460 -5.224 3.155 1.00 0.00 H new ATOM 287 N PRO A 18 -13.660 -5.935 2.040 1.00 0.00 N ATOM 288 CA PRO A 18 -12.357 -6.618 2.075 1.00 0.00 C ATOM 289 C PRO A 18 -11.286 -5.632 2.517 1.00 0.00 C ATOM 290 O PRO A 18 -10.596 -5.042 1.709 1.00 0.00 O ATOM 291 CB PRO A 18 -12.135 -7.039 0.633 1.00 0.00 C ATOM 292 CG PRO A 18 -12.939 -6.079 -0.196 1.00 0.00 C ATOM 293 CD PRO A 18 -13.947 -5.404 0.706 1.00 0.00 C ATOM 0 HA PRO A 18 -12.321 -7.461 2.765 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.078 -6.994 0.370 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.461 -8.066 0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.287 -5.338 -0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.446 -6.607 -1.004 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.840 -4.320 0.679 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -14.968 -5.631 0.400 1.00 0.00 H new ATOM 301 N VAL A 19 -11.154 -5.438 3.794 1.00 0.00 N ATOM 302 CA VAL A 19 -10.139 -4.473 4.295 1.00 0.00 C ATOM 303 C VAL A 19 -8.730 -5.053 4.169 1.00 0.00 C ATOM 304 O VAL A 19 -7.746 -4.382 4.409 1.00 0.00 O ATOM 305 CB VAL A 19 -10.497 -4.244 5.762 1.00 0.00 C ATOM 306 CG1 VAL A 19 -9.511 -3.253 6.385 1.00 0.00 C ATOM 307 CG2 VAL A 19 -11.916 -3.680 5.862 1.00 0.00 C ATOM 0 H VAL A 19 -11.704 -5.905 4.515 1.00 0.00 H new ATOM 0 HA VAL A 19 -10.144 -3.545 3.723 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.444 -5.192 6.296 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.769 -3.092 7.432 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.500 -3.655 6.319 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.560 -2.305 5.849 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -12.170 -3.517 6.909 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.970 -2.733 5.324 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.620 -4.387 5.424 1.00 0.00 H new ATOM 317 N ARG A 20 -8.637 -6.294 3.793 1.00 0.00 N ATOM 318 CA ARG A 20 -7.300 -6.950 3.638 1.00 0.00 C ATOM 319 C ARG A 20 -6.342 -6.052 2.845 1.00 0.00 C ATOM 320 O ARG A 20 -5.141 -6.108 3.022 1.00 0.00 O ATOM 321 CB ARG A 20 -7.580 -8.241 2.865 1.00 0.00 C ATOM 322 CG ARG A 20 -8.451 -7.931 1.643 1.00 0.00 C ATOM 323 CD ARG A 20 -8.295 -9.043 0.601 1.00 0.00 C ATOM 324 NE ARG A 20 -9.656 -9.629 0.457 1.00 0.00 N ATOM 325 CZ ARG A 20 -10.081 -10.514 1.317 1.00 0.00 C ATOM 326 NH1 ARG A 20 -9.313 -11.511 1.661 1.00 0.00 N ATOM 327 NH2 ARG A 20 -11.275 -10.403 1.832 1.00 0.00 N ATOM 0 H ARG A 20 -9.435 -6.894 3.583 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.827 -7.139 4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.642 -8.698 2.549 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.084 -8.961 3.510 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.496 -7.844 1.942 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.162 -6.973 1.212 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.933 -8.647 -0.348 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.575 -9.793 0.929 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.257 -9.339 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.380 -11.599 1.258 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.645 -12.202 2.333 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.876 -9.624 1.562 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.607 -11.095 2.504 1.00 0.00 H new ATOM 341 N ASP A 21 -6.863 -5.222 1.979 1.00 0.00 N ATOM 342 CA ASP A 21 -5.975 -4.323 1.186 1.00 0.00 C ATOM 343 C ASP A 21 -5.409 -3.234 2.087 1.00 0.00 C ATOM 344 O ASP A 21 -4.298 -2.773 1.914 1.00 0.00 O ATOM 345 CB ASP A 21 -6.872 -3.720 0.102 1.00 0.00 C ATOM 346 CG ASP A 21 -6.016 -2.929 -0.888 1.00 0.00 C ATOM 347 OD1 ASP A 21 -4.974 -3.434 -1.274 1.00 0.00 O ATOM 348 OD2 ASP A 21 -6.416 -1.834 -1.244 1.00 0.00 O ATOM 0 H ASP A 21 -7.861 -5.128 1.788 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.128 -4.853 0.751 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.412 -4.510 -0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.619 -3.068 0.555 1.00 0.00 H new ATOM 353 N GLU A 22 -6.173 -2.834 3.051 1.00 0.00 N ATOM 354 CA GLU A 22 -5.717 -1.785 3.995 1.00 0.00 C ATOM 355 C GLU A 22 -4.726 -2.380 4.996 1.00 0.00 C ATOM 356 O GLU A 22 -3.769 -1.743 5.393 1.00 0.00 O ATOM 357 CB GLU A 22 -6.984 -1.310 4.707 1.00 0.00 C ATOM 358 CG GLU A 22 -6.764 0.101 5.258 1.00 0.00 C ATOM 359 CD GLU A 22 -7.818 0.403 6.324 1.00 0.00 C ATOM 360 OE1 GLU A 22 -8.047 -0.453 7.162 1.00 0.00 O ATOM 361 OE2 GLU A 22 -8.378 1.486 6.284 1.00 0.00 O ATOM 0 H GLU A 22 -7.110 -3.194 3.231 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.207 -0.964 3.490 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.826 -1.314 4.015 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.235 -1.993 5.518 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.765 0.184 5.686 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.827 0.832 4.452 1.00 0.00 H new ATOM 368 N GLU A 23 -4.949 -3.602 5.404 1.00 0.00 N ATOM 369 CA GLU A 23 -4.021 -4.247 6.379 1.00 0.00 C ATOM 370 C GLU A 23 -2.696 -4.590 5.693 1.00 0.00 C ATOM 371 O GLU A 23 -1.635 -4.454 6.270 1.00 0.00 O ATOM 372 CB GLU A 23 -4.739 -5.522 6.827 1.00 0.00 C ATOM 373 CG GLU A 23 -4.286 -5.894 8.242 1.00 0.00 C ATOM 374 CD GLU A 23 -3.202 -6.971 8.165 1.00 0.00 C ATOM 375 OE1 GLU A 23 -2.388 -6.901 7.260 1.00 0.00 O ATOM 376 OE2 GLU A 23 -3.205 -7.847 9.014 1.00 0.00 O ATOM 0 H GLU A 23 -5.733 -4.181 5.104 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.786 -3.596 7.221 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.818 -5.370 6.807 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.519 -6.337 6.137 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.902 -5.013 8.756 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.134 -6.257 8.823 1.00 0.00 H new ATOM 383 N SER A 24 -2.753 -5.031 4.465 1.00 0.00 N ATOM 384 CA SER A 24 -1.499 -5.380 3.736 1.00 0.00 C ATOM 385 C SER A 24 -0.763 -4.105 3.319 1.00 0.00 C ATOM 386 O SER A 24 0.451 -4.050 3.318 1.00 0.00 O ATOM 387 CB SER A 24 -1.958 -6.163 2.506 1.00 0.00 C ATOM 388 OG SER A 24 -2.652 -5.289 1.627 1.00 0.00 O ATOM 0 H SER A 24 -3.614 -5.165 3.935 1.00 0.00 H new ATOM 0 HA SER A 24 -0.810 -5.959 4.351 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.099 -6.602 1.998 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.606 -6.987 2.806 1.00 0.00 H new ATOM 0 HG SER A 24 -2.947 -5.787 0.836 1.00 0.00 H new ATOM 394 N GLU A 25 -1.492 -3.080 2.964 1.00 0.00 N ATOM 395 CA GLU A 25 -0.837 -1.805 2.548 1.00 0.00 C ATOM 396 C GLU A 25 -0.016 -1.236 3.708 1.00 0.00 C ATOM 397 O GLU A 25 1.128 -0.860 3.545 1.00 0.00 O ATOM 398 CB GLU A 25 -1.987 -0.862 2.193 1.00 0.00 C ATOM 399 CG GLU A 25 -1.421 0.452 1.652 1.00 0.00 C ATOM 400 CD GLU A 25 -2.450 1.568 1.841 1.00 0.00 C ATOM 401 OE1 GLU A 25 -3.279 1.737 0.962 1.00 0.00 O ATOM 402 OE2 GLU A 25 -2.393 2.234 2.862 1.00 0.00 O ATOM 0 H GLU A 25 -2.512 -3.070 2.944 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.155 -1.945 1.710 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.635 -1.325 1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.600 -0.671 3.074 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.497 0.703 2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -1.174 0.346 0.596 1.00 0.00 H new ATOM 409 N SER A 26 -0.593 -1.177 4.879 1.00 0.00 N ATOM 410 CA SER A 26 0.155 -0.639 6.053 1.00 0.00 C ATOM 411 C SER A 26 1.294 -1.589 6.428 1.00 0.00 C ATOM 412 O SER A 26 2.364 -1.167 6.818 1.00 0.00 O ATOM 413 CB SER A 26 -0.875 -0.561 7.180 1.00 0.00 C ATOM 414 OG SER A 26 -1.694 0.584 6.990 1.00 0.00 O ATOM 0 H SER A 26 -1.548 -1.477 5.073 1.00 0.00 H new ATOM 0 HA SER A 26 0.605 0.333 5.849 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.488 -1.463 7.191 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.371 -0.506 8.145 1.00 0.00 H new ATOM 0 HG SER A 26 -2.356 0.636 7.710 1.00 0.00 H new ATOM 420 N GLN A 27 1.069 -2.871 6.309 1.00 0.00 N ATOM 421 CA GLN A 27 2.140 -3.853 6.655 1.00 0.00 C ATOM 422 C GLN A 27 3.247 -3.820 5.597 1.00 0.00 C ATOM 423 O GLN A 27 4.419 -3.766 5.914 1.00 0.00 O ATOM 424 CB GLN A 27 1.444 -5.215 6.662 1.00 0.00 C ATOM 425 CG GLN A 27 2.442 -6.295 7.085 1.00 0.00 C ATOM 426 CD GLN A 27 3.094 -6.904 5.842 1.00 0.00 C ATOM 427 OE1 GLN A 27 4.297 -6.844 5.682 1.00 0.00 O ATOM 428 NE2 GLN A 27 2.345 -7.492 4.950 1.00 0.00 N ATOM 0 H GLN A 27 0.192 -3.281 5.988 1.00 0.00 H new ATOM 0 HA GLN A 27 2.609 -3.632 7.614 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.597 -5.199 7.348 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.048 -5.438 5.671 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.204 -5.866 7.735 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.934 -7.070 7.659 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.335 -7.542 5.085 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.769 -7.902 4.118 1.00 0.00 H new ATOM 437 N ARG A 28 2.881 -3.852 4.342 1.00 0.00 N ATOM 438 CA ARG A 28 3.911 -3.821 3.260 1.00 0.00 C ATOM 439 C ARG A 28 4.737 -2.536 3.353 1.00 0.00 C ATOM 440 O ARG A 28 5.940 -2.546 3.180 1.00 0.00 O ATOM 441 CB ARG A 28 3.117 -3.851 1.953 1.00 0.00 C ATOM 442 CG ARG A 28 2.841 -5.302 1.552 1.00 0.00 C ATOM 443 CD ARG A 28 1.555 -5.366 0.724 1.00 0.00 C ATOM 444 NE ARG A 28 1.828 -4.531 -0.479 1.00 0.00 N ATOM 445 CZ ARG A 28 2.084 -5.099 -1.625 1.00 0.00 C ATOM 446 NH1 ARG A 28 1.376 -6.124 -2.015 1.00 0.00 N ATOM 447 NH2 ARG A 28 3.045 -4.643 -2.380 1.00 0.00 N ATOM 0 H ARG A 28 1.915 -3.898 4.019 1.00 0.00 H new ATOM 0 HA ARG A 28 4.609 -4.655 3.333 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.177 -3.312 2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.675 -3.345 1.165 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.678 -5.697 0.975 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.745 -5.925 2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.316 -6.392 0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.704 -4.981 1.286 1.00 0.00 H new ATOM 0 HE ARG A 28 1.815 -3.514 -0.407 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.624 -6.479 -1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.574 -6.570 -2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.597 -3.842 -2.074 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.244 -5.088 -3.276 1.00 0.00 H new ATOM 461 N LYS A 29 4.098 -1.430 3.627 1.00 0.00 N ATOM 462 CA LYS A 29 4.844 -0.141 3.731 1.00 0.00 C ATOM 463 C LYS A 29 5.875 -0.215 4.861 1.00 0.00 C ATOM 464 O LYS A 29 7.018 0.162 4.695 1.00 0.00 O ATOM 465 CB LYS A 29 3.779 0.911 4.046 1.00 0.00 C ATOM 466 CG LYS A 29 3.289 1.550 2.745 1.00 0.00 C ATOM 467 CD LYS A 29 4.039 2.863 2.506 1.00 0.00 C ATOM 468 CE LYS A 29 3.228 4.026 3.080 1.00 0.00 C ATOM 469 NZ LYS A 29 3.681 5.224 2.318 1.00 0.00 N ATOM 0 H LYS A 29 3.092 -1.363 3.783 1.00 0.00 H new ATOM 0 HA LYS A 29 5.390 0.093 2.817 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.944 0.451 4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.191 1.675 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.451 0.869 1.909 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.217 1.737 2.801 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.021 2.824 2.977 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.202 3.012 1.439 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.158 3.860 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.410 4.145 4.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.169 6.064 2.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.702 5.361 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.489 5.085 1.306 1.00 0.00 H new ATOM 483 N ALA A 30 5.479 -0.700 6.008 1.00 0.00 N ATOM 484 CA ALA A 30 6.435 -0.800 7.149 1.00 0.00 C ATOM 485 C ALA A 30 7.459 -1.907 6.886 1.00 0.00 C ATOM 486 O ALA A 30 8.630 -1.764 7.178 1.00 0.00 O ATOM 487 CB ALA A 30 5.571 -1.147 8.363 1.00 0.00 C ATOM 0 H ALA A 30 4.534 -1.031 6.204 1.00 0.00 H new ATOM 0 HA ALA A 30 6.996 0.123 7.299 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.204 -1.238 9.246 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.836 -0.359 8.523 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.057 -2.092 8.186 1.00 0.00 H new ATOM 493 N ARG A 31 7.026 -3.012 6.337 1.00 0.00 N ATOM 494 CA ARG A 31 7.975 -4.129 6.055 1.00 0.00 C ATOM 495 C ARG A 31 8.894 -3.761 4.887 1.00 0.00 C ATOM 496 O ARG A 31 10.069 -4.071 4.889 1.00 0.00 O ATOM 497 CB ARG A 31 7.090 -5.321 5.686 1.00 0.00 C ATOM 498 CG ARG A 31 7.736 -6.612 6.192 1.00 0.00 C ATOM 499 CD ARG A 31 7.420 -7.754 5.224 1.00 0.00 C ATOM 500 NE ARG A 31 8.188 -8.920 5.745 1.00 0.00 N ATOM 501 CZ ARG A 31 9.433 -9.090 5.394 1.00 0.00 C ATOM 502 NH1 ARG A 31 9.778 -8.978 4.140 1.00 0.00 N ATOM 503 NH2 ARG A 31 10.333 -9.372 6.295 1.00 0.00 N ATOM 0 H ARG A 31 6.057 -3.189 6.072 1.00 0.00 H new ATOM 0 HA ARG A 31 8.617 -4.348 6.908 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.099 -5.201 6.124 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.957 -5.368 4.605 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.815 -6.482 6.278 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.363 -6.852 7.188 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.351 -7.965 5.197 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.721 -7.505 4.207 1.00 0.00 H new ATOM 0 HE ARG A 31 7.740 -9.585 6.376 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.074 -8.758 3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.751 -9.111 3.865 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.064 -9.460 7.275 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.306 -9.505 6.020 1.00 0.00 H new ATOM 517 N SER A 32 8.367 -3.099 3.892 1.00 0.00 N ATOM 518 CA SER A 32 9.210 -2.707 2.723 1.00 0.00 C ATOM 519 C SER A 32 10.158 -1.572 3.116 1.00 0.00 C ATOM 520 O SER A 32 11.275 -1.493 2.642 1.00 0.00 O ATOM 521 CB SER A 32 8.221 -2.235 1.658 1.00 0.00 C ATOM 522 OG SER A 32 7.599 -1.033 2.095 1.00 0.00 O ATOM 0 H SER A 32 7.390 -2.812 3.837 1.00 0.00 H new ATOM 0 HA SER A 32 9.828 -3.530 2.365 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.738 -2.068 0.713 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.469 -3.003 1.478 1.00 0.00 H new ATOM 0 HG SER A 32 6.958 -1.237 2.808 1.00 0.00 H new ATOM 528 N ARG A 33 9.723 -0.698 3.983 1.00 0.00 N ATOM 529 CA ARG A 33 10.599 0.432 4.411 1.00 0.00 C ATOM 530 C ARG A 33 11.701 -0.083 5.340 1.00 0.00 C ATOM 531 O ARG A 33 12.848 0.307 5.235 1.00 0.00 O ATOM 532 CB ARG A 33 9.673 1.394 5.158 1.00 0.00 C ATOM 533 CG ARG A 33 8.942 2.286 4.151 1.00 0.00 C ATOM 534 CD ARG A 33 9.678 3.623 4.020 1.00 0.00 C ATOM 535 NE ARG A 33 8.880 4.582 4.834 1.00 0.00 N ATOM 536 CZ ARG A 33 9.485 5.477 5.566 1.00 0.00 C ATOM 537 NH1 ARG A 33 10.452 6.191 5.059 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.121 5.660 6.806 1.00 0.00 N ATOM 0 H ARG A 33 8.799 -0.717 4.414 1.00 0.00 H new ATOM 0 HA ARG A 33 11.091 0.917 3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.952 0.833 5.753 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.250 2.007 5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.891 1.791 3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.916 2.455 4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.701 3.548 4.388 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.736 3.941 2.979 1.00 0.00 H new ATOM 0 HE ARG A 33 7.861 4.539 4.819 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.736 6.050 4.089 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.924 6.890 5.632 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.364 5.103 7.203 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.594 6.359 7.378 1.00 0.00 H new ATOM 552 N GLN A 34 11.361 -0.959 6.248 1.00 0.00 N ATOM 553 CA GLN A 34 12.387 -1.504 7.184 1.00 0.00 C ATOM 554 C GLN A 34 13.296 -2.497 6.455 1.00 0.00 C ATOM 555 O GLN A 34 14.490 -2.539 6.681 1.00 0.00 O ATOM 556 CB GLN A 34 11.589 -2.214 8.279 1.00 0.00 C ATOM 557 CG GLN A 34 12.476 -2.416 9.508 1.00 0.00 C ATOM 558 CD GLN A 34 11.607 -2.788 10.712 1.00 0.00 C ATOM 559 OE1 GLN A 34 10.583 -3.423 10.562 1.00 0.00 O ATOM 560 NE2 GLN A 34 11.976 -2.414 11.906 1.00 0.00 N ATOM 0 H GLN A 34 10.417 -1.321 6.382 1.00 0.00 H new ATOM 0 HA GLN A 34 13.030 -0.723 7.589 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.711 -1.625 8.544 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.229 -3.176 7.915 1.00 0.00 H new ATOM 0 HG2 GLN A 34 13.206 -3.202 9.317 1.00 0.00 H new ATOM 0 HG3 GLN A 34 13.036 -1.505 9.719 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.837 -1.881 12.030 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.404 -2.655 12.715 1.00 0.00 H new ATOM 569 N ALA A 35 12.741 -3.295 5.584 1.00 0.00 N ATOM 570 CA ALA A 35 13.573 -4.287 4.840 1.00 0.00 C ATOM 571 C ALA A 35 14.535 -3.566 3.893 1.00 0.00 C ATOM 572 O ALA A 35 15.725 -3.818 3.893 1.00 0.00 O ATOM 573 CB ALA A 35 12.573 -5.133 4.048 1.00 0.00 C ATOM 0 H ALA A 35 11.747 -3.304 5.354 1.00 0.00 H new ATOM 0 HA ALA A 35 14.182 -4.897 5.508 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.110 -5.888 3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.885 -5.623 4.737 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.011 -4.492 3.369 1.00 0.00 H new ATOM 579 N ARG A 36 14.032 -2.669 3.088 1.00 0.00 N ATOM 580 CA ARG A 36 14.918 -1.930 2.142 1.00 0.00 C ATOM 581 C ARG A 36 15.952 -1.112 2.922 1.00 0.00 C ATOM 582 O ARG A 36 17.082 -0.955 2.499 1.00 0.00 O ATOM 583 CB ARG A 36 13.985 -1.007 1.357 1.00 0.00 C ATOM 584 CG ARG A 36 13.213 -1.823 0.317 1.00 0.00 C ATOM 585 CD ARG A 36 12.982 -0.972 -0.933 1.00 0.00 C ATOM 586 NE ARG A 36 11.600 -0.436 -0.784 1.00 0.00 N ATOM 587 CZ ARG A 36 11.251 0.651 -1.416 1.00 0.00 C ATOM 588 NH1 ARG A 36 11.531 0.788 -2.683 1.00 0.00 N ATOM 589 NH2 ARG A 36 10.619 1.601 -0.782 1.00 0.00 N ATOM 0 H ARG A 36 13.045 -2.416 3.044 1.00 0.00 H new ATOM 0 HA ARG A 36 15.470 -2.601 1.484 1.00 0.00 H new ATOM 0 HB2 ARG A 36 13.290 -0.513 2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.561 -0.223 0.865 1.00 0.00 H new ATOM 0 HG2 ARG A 36 13.771 -2.723 0.059 1.00 0.00 H new ATOM 0 HG3 ARG A 36 12.258 -2.148 0.730 1.00 0.00 H new ATOM 0 HD2 ARG A 36 13.713 -0.166 -1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 36 13.078 -1.569 -1.840 1.00 0.00 H new ATOM 0 HE ARG A 36 10.927 -0.918 -0.188 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.023 0.045 -3.180 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.258 1.638 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 36 10.398 1.494 0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 36 10.346 2.450 -1.277 1.00 0.00 H new ATOM 603 N GLN A 37 15.571 -0.590 4.057 1.00 0.00 N ATOM 604 CA GLN A 37 16.528 0.220 4.869 1.00 0.00 C ATOM 605 C GLN A 37 17.634 -0.676 5.433 1.00 0.00 C ATOM 606 O GLN A 37 18.787 -0.294 5.488 1.00 0.00 O ATOM 607 CB GLN A 37 15.685 0.810 6.001 1.00 0.00 C ATOM 608 CG GLN A 37 16.539 1.775 6.825 1.00 0.00 C ATOM 609 CD GLN A 37 16.406 3.189 6.256 1.00 0.00 C ATOM 610 OE1 GLN A 37 17.385 3.794 5.865 1.00 0.00 O ATOM 611 NE2 GLN A 37 15.227 3.744 6.193 1.00 0.00 N ATOM 0 H GLN A 37 14.638 -0.689 4.458 1.00 0.00 H new ATOM 0 HA GLN A 37 17.018 0.995 4.279 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.821 1.332 5.591 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.303 0.012 6.638 1.00 0.00 H new ATOM 0 HG2 GLN A 37 16.220 1.760 7.867 1.00 0.00 H new ATOM 0 HG3 GLN A 37 17.583 1.461 6.806 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.406 3.236 6.521 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.126 4.686 5.815 1.00 0.00 H new ATOM 620 N SER A 38 17.291 -1.865 5.853 1.00 0.00 N ATOM 621 CA SER A 38 18.322 -2.787 6.414 1.00 0.00 C ATOM 622 C SER A 38 19.320 -3.186 5.323 1.00 0.00 C ATOM 623 O SER A 38 20.505 -3.310 5.569 1.00 0.00 O ATOM 624 CB SER A 38 17.543 -4.008 6.900 1.00 0.00 C ATOM 625 OG SER A 38 17.063 -4.737 5.779 1.00 0.00 O ATOM 0 H SER A 38 16.342 -2.238 5.832 1.00 0.00 H new ATOM 0 HA SER A 38 18.895 -2.325 7.218 1.00 0.00 H new ATOM 0 HB2 SER A 38 18.184 -4.642 7.513 1.00 0.00 H new ATOM 0 HB3 SER A 38 16.709 -3.695 7.529 1.00 0.00 H new ATOM 0 HG SER A 38 16.376 -4.212 5.317 1.00 0.00 H new ATOM 631 N ARG A 39 18.849 -3.387 4.122 1.00 0.00 N ATOM 632 CA ARG A 39 19.770 -3.777 3.013 1.00 0.00 C ATOM 633 C ARG A 39 20.795 -2.669 2.764 1.00 0.00 C ATOM 634 O ARG A 39 21.988 -2.904 2.757 1.00 0.00 O ATOM 635 CB ARG A 39 18.869 -3.957 1.790 1.00 0.00 C ATOM 636 CG ARG A 39 19.704 -4.447 0.604 1.00 0.00 C ATOM 637 CD ARG A 39 19.550 -5.963 0.460 1.00 0.00 C ATOM 638 NE ARG A 39 20.587 -6.361 -0.531 1.00 0.00 N ATOM 639 CZ ARG A 39 20.417 -6.091 -1.797 1.00 0.00 C ATOM 640 NH1 ARG A 39 20.796 -4.938 -2.276 1.00 0.00 N ATOM 641 NH2 ARG A 39 19.869 -6.976 -2.586 1.00 0.00 N ATOM 0 H ARG A 39 17.867 -3.298 3.860 1.00 0.00 H new ATOM 0 HA ARG A 39 20.330 -4.684 3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.078 -4.673 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 39 18.384 -3.013 1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 39 19.382 -3.950 -0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 39 20.753 -4.190 0.754 1.00 0.00 H new ATOM 0 HD2 ARG A 39 19.701 -6.468 1.414 1.00 0.00 H new ATOM 0 HD3 ARG A 39 18.551 -6.228 0.114 1.00 0.00 H new ATOM 0 HE ARG A 39 21.430 -6.844 -0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 39 21.226 -4.247 -1.661 1.00 0.00 H new ATOM 0 HH12 ARG A 39 20.663 -4.728 -3.265 1.00 0.00 H new ATOM 0 HH21 ARG A 39 19.574 -7.878 -2.213 1.00 0.00 H new ATOM 0 HH22 ARG A 39 19.736 -6.765 -3.575 1.00 0.00 H new ATOM 655 N ARG A 40 20.339 -1.461 2.563 1.00 0.00 N ATOM 656 CA ARG A 40 21.286 -0.334 2.316 1.00 0.00 C ATOM 657 C ARG A 40 22.213 -0.150 3.521 1.00 0.00 C ATOM 658 O ARG A 40 23.341 0.282 3.389 1.00 0.00 O ATOM 659 CB ARG A 40 20.399 0.898 2.128 1.00 0.00 C ATOM 660 CG ARG A 40 20.948 1.755 0.985 1.00 0.00 C ATOM 661 CD ARG A 40 19.879 2.754 0.536 1.00 0.00 C ATOM 662 NE ARG A 40 19.017 1.996 -0.414 1.00 0.00 N ATOM 663 CZ ARG A 40 17.865 2.486 -0.783 1.00 0.00 C ATOM 664 NH1 ARG A 40 17.820 3.542 -1.549 1.00 0.00 N ATOM 665 NH2 ARG A 40 16.758 1.920 -0.384 1.00 0.00 N ATOM 0 H ARG A 40 19.351 -1.206 2.559 1.00 0.00 H new ATOM 0 HA ARG A 40 21.922 -0.512 1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.376 0.592 1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 40 20.367 1.480 3.049 1.00 0.00 H new ATOM 0 HG2 ARG A 40 21.842 2.286 1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 40 21.241 1.120 0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.302 3.123 1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 40 20.328 3.623 0.054 1.00 0.00 H new ATOM 0 HE ARG A 40 19.327 1.094 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.685 3.984 -1.859 1.00 0.00 H new ATOM 0 HH12 ARG A 40 16.920 3.925 -1.837 1.00 0.00 H new ATOM 0 HH21 ARG A 40 16.794 1.096 0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 40 15.857 2.302 -0.672 1.00 0.00 H new ATOM 679 N SER A 41 21.742 -0.474 4.697 1.00 0.00 N ATOM 680 CA SER A 41 22.594 -0.319 5.913 1.00 0.00 C ATOM 681 C SER A 41 23.793 -1.266 5.845 1.00 0.00 C ATOM 682 O SER A 41 24.932 -0.844 5.879 1.00 0.00 O ATOM 683 CB SER A 41 21.686 -0.699 7.080 1.00 0.00 C ATOM 684 OG SER A 41 21.827 0.263 8.118 1.00 0.00 O ATOM 0 H SER A 41 20.805 -0.839 4.868 1.00 0.00 H new ATOM 0 HA SER A 41 22.991 0.691 6.011 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.649 -0.744 6.749 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.946 -1.691 7.450 1.00 0.00 H new ATOM 0 HG SER A 41 21.244 0.023 8.868 1.00 0.00 H new ATOM 791 N ASP A 49 30.564 -9.758 -0.232 1.00 0.00 N ATOM 792 CA ASP A 49 30.073 -9.553 -1.627 1.00 0.00 C ATOM 793 C ASP A 49 30.946 -10.328 -2.618 1.00 0.00 C ATOM 794 O ASP A 49 30.486 -10.766 -3.654 1.00 0.00 O ATOM 795 CB ASP A 49 30.190 -8.047 -1.873 1.00 0.00 C ATOM 796 CG ASP A 49 29.113 -7.607 -2.866 1.00 0.00 C ATOM 797 OD1 ASP A 49 27.974 -8.008 -2.691 1.00 0.00 O ATOM 798 OD2 ASP A 49 29.445 -6.875 -3.784 1.00 0.00 O ATOM 0 HA ASP A 49 29.052 -9.910 -1.759 1.00 0.00 H new ATOM 0 HB2 ASP A 49 30.078 -7.505 -0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 49 31.179 -7.807 -2.263 1.00 0.00 H new ATOM 803 N LEU A 50 32.203 -10.500 -2.306 1.00 0.00 N ATOM 804 CA LEU A 50 33.109 -11.245 -3.229 1.00 0.00 C ATOM 805 C LEU A 50 32.594 -12.673 -3.440 1.00 0.00 C ATOM 806 O LEU A 50 32.637 -13.202 -4.533 1.00 0.00 O ATOM 807 CB LEU A 50 34.467 -11.264 -2.527 1.00 0.00 C ATOM 808 CG LEU A 50 35.579 -11.047 -3.556 1.00 0.00 C ATOM 809 CD1 LEU A 50 36.865 -10.633 -2.840 1.00 0.00 C ATOM 810 CD2 LEU A 50 35.819 -12.348 -4.325 1.00 0.00 C ATOM 0 H LEU A 50 32.642 -10.157 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 50 33.166 -10.779 -4.213 1.00 0.00 H new ATOM 0 HB2 LEU A 50 34.505 -10.485 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 50 34.611 -12.216 -2.016 1.00 0.00 H new ATOM 0 HG LEU A 50 35.283 -10.261 -4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 50 37.656 -10.479 -3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 50 36.694 -9.707 -2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 50 37.163 -11.418 -2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 50 36.611 -12.196 -5.059 1.00 0.00 H new ATOM 0 HD22 LEU A 50 36.115 -13.133 -3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 50 34.902 -12.643 -4.836 1.00 0.00 H new ATOM 822 N GLN A 51 32.105 -13.299 -2.401 1.00 0.00 N ATOM 823 CA GLN A 51 31.587 -14.692 -2.544 1.00 0.00 C ATOM 824 C GLN A 51 30.319 -14.695 -3.402 1.00 0.00 C ATOM 825 O GLN A 51 30.226 -15.404 -4.386 1.00 0.00 O ATOM 826 CB GLN A 51 31.270 -15.147 -1.118 1.00 0.00 C ATOM 827 CG GLN A 51 32.558 -15.181 -0.292 1.00 0.00 C ATOM 828 CD GLN A 51 33.074 -16.619 -0.204 1.00 0.00 C ATOM 829 OE1 GLN A 51 32.979 -17.370 -1.155 1.00 0.00 O ATOM 830 NE2 GLN A 51 33.618 -17.037 0.905 1.00 0.00 N ATOM 0 H GLN A 51 32.042 -12.907 -1.462 1.00 0.00 H new ATOM 0 HA GLN A 51 32.304 -15.352 -3.031 1.00 0.00 H new ATOM 0 HB2 GLN A 51 30.550 -14.468 -0.660 1.00 0.00 H new ATOM 0 HB3 GLN A 51 30.810 -16.135 -1.134 1.00 0.00 H new ATOM 0 HG2 GLN A 51 33.312 -14.541 -0.749 1.00 0.00 H new ATOM 0 HG3 GLN A 51 32.371 -14.789 0.708 1.00 0.00 H new ATOM 0 HE21 GLN A 51 33.698 -16.407 1.703 1.00 0.00 H new ATOM 0 HE22 GLN A 51 33.964 -17.994 0.974 1.00 0.00 H new ATOM 839 N GLU A 52 29.345 -13.904 -3.039 1.00 0.00 N ATOM 840 CA GLU A 52 28.083 -13.857 -3.835 1.00 0.00 C ATOM 841 C GLU A 52 28.382 -13.381 -5.259 1.00 0.00 C ATOM 842 O GLU A 52 27.761 -13.810 -6.211 1.00 0.00 O ATOM 843 CB GLU A 52 27.190 -12.848 -3.110 1.00 0.00 C ATOM 844 CG GLU A 52 26.457 -13.547 -1.964 1.00 0.00 C ATOM 845 CD GLU A 52 25.131 -14.114 -2.475 1.00 0.00 C ATOM 846 OE1 GLU A 52 25.133 -14.696 -3.548 1.00 0.00 O ATOM 847 OE2 GLU A 52 24.137 -13.958 -1.786 1.00 0.00 O ATOM 0 H GLU A 52 29.368 -13.288 -2.226 1.00 0.00 H new ATOM 0 HA GLU A 52 27.607 -14.834 -3.915 1.00 0.00 H new ATOM 0 HB2 GLU A 52 27.792 -12.026 -2.723 1.00 0.00 H new ATOM 0 HB3 GLU A 52 26.471 -12.416 -3.806 1.00 0.00 H new ATOM 0 HG2 GLU A 52 27.075 -14.348 -1.558 1.00 0.00 H new ATOM 0 HG3 GLU A 52 26.275 -12.843 -1.152 1.00 0.00 H new ATOM 854 N ALA A 53 29.333 -12.498 -5.408 1.00 0.00 N ATOM 855 CA ALA A 53 29.680 -11.993 -6.768 1.00 0.00 C ATOM 856 C ALA A 53 30.314 -13.113 -7.598 1.00 0.00 C ATOM 857 O ALA A 53 29.927 -13.357 -8.723 1.00 0.00 O ATOM 858 CB ALA A 53 30.685 -10.866 -6.530 1.00 0.00 C ATOM 0 H ALA A 53 29.885 -12.104 -4.646 1.00 0.00 H new ATOM 0 HA ALA A 53 28.804 -11.646 -7.316 1.00 0.00 H new ATOM 0 HB1 ALA A 53 30.989 -10.442 -7.487 1.00 0.00 H new ATOM 0 HB2 ALA A 53 30.223 -10.090 -5.919 1.00 0.00 H new ATOM 0 HB3 ALA A 53 31.560 -11.262 -6.014 1.00 0.00 H new ATOM 864 N GLU A 54 31.284 -13.796 -7.049 1.00 0.00 N ATOM 865 CA GLU A 54 31.944 -14.904 -7.804 1.00 0.00 C ATOM 866 C GLU A 54 30.895 -15.899 -8.309 1.00 0.00 C ATOM 867 O GLU A 54 30.996 -16.421 -9.402 1.00 0.00 O ATOM 868 CB GLU A 54 32.878 -15.575 -6.796 1.00 0.00 C ATOM 869 CG GLU A 54 33.686 -16.668 -7.497 1.00 0.00 C ATOM 870 CD GLU A 54 34.235 -17.645 -6.457 1.00 0.00 C ATOM 871 OE1 GLU A 54 33.454 -18.420 -5.930 1.00 0.00 O ATOM 872 OE2 GLU A 54 35.429 -17.604 -6.205 1.00 0.00 O ATOM 0 H GLU A 54 31.648 -13.635 -6.110 1.00 0.00 H new ATOM 0 HA GLU A 54 32.484 -14.541 -8.678 1.00 0.00 H new ATOM 0 HB2 GLU A 54 33.549 -14.836 -6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 54 32.299 -16.004 -5.978 1.00 0.00 H new ATOM 0 HG2 GLU A 54 33.057 -17.198 -8.212 1.00 0.00 H new ATOM 0 HG3 GLU A 54 34.505 -16.223 -8.062 1.00 0.00 H new ATOM 879 N LYS A 55 29.887 -16.161 -7.520 1.00 0.00 N ATOM 880 CA LYS A 55 28.827 -17.118 -7.953 1.00 0.00 C ATOM 881 C LYS A 55 27.959 -16.480 -9.042 1.00 0.00 C ATOM 882 O LYS A 55 27.467 -17.151 -9.929 1.00 0.00 O ATOM 883 CB LYS A 55 28.001 -17.392 -6.695 1.00 0.00 C ATOM 884 CG LYS A 55 26.858 -18.355 -7.028 1.00 0.00 C ATOM 885 CD LYS A 55 25.572 -17.559 -7.280 1.00 0.00 C ATOM 886 CE LYS A 55 24.923 -18.030 -8.584 1.00 0.00 C ATOM 887 NZ LYS A 55 23.834 -18.954 -8.159 1.00 0.00 N ATOM 0 H LYS A 55 29.752 -15.754 -6.595 1.00 0.00 H new ATOM 0 HA LYS A 55 29.241 -18.035 -8.372 1.00 0.00 H new ATOM 0 HB2 LYS A 55 28.635 -17.819 -5.918 1.00 0.00 H new ATOM 0 HB3 LYS A 55 27.600 -16.458 -6.301 1.00 0.00 H new ATOM 0 HG2 LYS A 55 27.111 -18.945 -7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 55 26.709 -19.056 -6.207 1.00 0.00 H new ATOM 0 HD2 LYS A 55 24.880 -17.694 -6.448 1.00 0.00 H new ATOM 0 HD3 LYS A 55 25.797 -16.494 -7.338 1.00 0.00 H new ATOM 0 HE2 LYS A 55 24.528 -17.190 -9.154 1.00 0.00 H new ATOM 0 HE3 LYS A 55 25.645 -18.538 -9.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 23.341 -19.319 -8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 24.241 -19.747 -7.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 23.159 -18.441 -7.557 1.00 0.00 H new ATOM 901 N THR A 56 27.767 -15.189 -8.979 1.00 0.00 N ATOM 902 CA THR A 56 26.930 -14.504 -10.008 1.00 0.00 C ATOM 903 C THR A 56 27.711 -14.358 -11.318 1.00 0.00 C ATOM 904 O THR A 56 27.181 -14.564 -12.392 1.00 0.00 O ATOM 905 CB THR A 56 26.614 -13.131 -9.415 1.00 0.00 C ATOM 906 OG1 THR A 56 26.184 -13.285 -8.069 1.00 0.00 O ATOM 907 CG2 THR A 56 25.510 -12.462 -10.233 1.00 0.00 C ATOM 0 H THR A 56 28.154 -14.579 -8.259 1.00 0.00 H new ATOM 0 HA THR A 56 26.025 -15.064 -10.241 1.00 0.00 H new ATOM 0 HB THR A 56 27.509 -12.509 -9.441 1.00 0.00 H new ATOM 0 HG1 THR A 56 26.938 -13.123 -7.464 1.00 0.00 H new ATOM 0 HG21 THR A 56 25.286 -11.483 -9.809 1.00 0.00 H new ATOM 0 HG22 THR A 56 25.842 -12.343 -11.264 1.00 0.00 H new ATOM 0 HG23 THR A 56 24.614 -13.082 -10.210 1.00 0.00 H new