USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 310 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 7 THR OG1 : rot 180:sc= 0.0887 USER MOD Single : A 9 TYR OH : rot 51:sc= 1.24 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0954 K(o=-0.095,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= 0.192 K(o=0.19,f=-5.5!) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0784 F(o=-0.78,f=-0.078) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 5 4.929 8.177 -0.175 1.00 0.00 N ATOM 60 CA PRO A 5 3.830 7.308 0.178 1.00 0.00 C ATOM 61 C PRO A 5 3.756 6.050 -0.720 1.00 0.00 C ATOM 62 O PRO A 5 3.144 5.044 -0.351 1.00 0.00 O ATOM 63 CB PRO A 5 2.611 8.202 -0.049 1.00 0.00 C ATOM 64 CG PRO A 5 3.028 9.207 -1.089 1.00 0.00 C ATOM 65 CD PRO A 5 4.533 9.139 -1.221 1.00 0.00 C ATOM 0 HA PRO A 5 3.918 6.919 1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.756 7.618 -0.390 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.311 8.697 0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.551 8.989 -2.044 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.715 10.210 -0.798 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.834 8.800 -2.212 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.994 10.114 -1.064 1.00 0.00 H new ATOM 73 N ARG A 6 4.420 6.093 -1.882 1.00 0.00 N ATOM 74 CA ARG A 6 4.366 4.983 -2.836 1.00 0.00 C ATOM 75 C ARG A 6 5.147 3.806 -2.314 1.00 0.00 C ATOM 76 O ARG A 6 4.821 2.648 -2.594 1.00 0.00 O ATOM 77 CB ARG A 6 4.875 5.398 -4.220 1.00 0.00 C ATOM 78 CG ARG A 6 4.041 6.484 -4.868 1.00 0.00 C ATOM 79 CD ARG A 6 4.563 6.864 -6.243 1.00 0.00 C ATOM 80 NE ARG A 6 3.694 7.861 -6.886 1.00 0.00 N ATOM 81 CZ ARG A 6 3.930 8.460 -8.064 1.00 0.00 C ATOM 82 NH1 ARG A 6 5.054 8.215 -8.735 1.00 0.00 N ATOM 83 NH2 ARG A 6 3.038 9.317 -8.564 1.00 0.00 N ATOM 0 H ARG A 6 4.997 6.880 -2.181 1.00 0.00 H new ATOM 0 HA ARG A 6 3.321 4.692 -2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.904 5.745 -4.131 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.889 4.524 -4.871 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.009 6.145 -4.954 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.034 7.366 -4.227 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.574 7.263 -6.154 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.625 5.974 -6.870 1.00 0.00 H new ATOM 0 HE ARG A 6 2.838 8.120 -6.395 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.744 7.568 -8.355 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.225 8.675 -9.629 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.179 9.516 -8.051 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.215 9.773 -9.459 1.00 0.00 H new ATOM 97 N THR A 7 6.142 4.113 -1.531 1.00 0.00 N ATOM 98 CA THR A 7 6.971 3.141 -0.895 1.00 0.00 C ATOM 99 C THR A 7 6.216 2.459 0.237 1.00 0.00 C ATOM 100 O THR A 7 6.387 1.280 0.467 1.00 0.00 O ATOM 101 CB THR A 7 8.193 3.849 -0.361 1.00 0.00 C ATOM 102 OG1 THR A 7 7.757 5.096 0.199 1.00 0.00 O ATOM 103 CG2 THR A 7 9.178 4.116 -1.476 1.00 0.00 C ATOM 0 H THR A 7 6.402 5.075 -1.314 1.00 0.00 H new ATOM 0 HA THR A 7 7.264 2.372 -1.609 1.00 0.00 H new ATOM 0 HB THR A 7 8.687 3.232 0.389 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.529 5.581 0.557 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.053 4.627 -1.074 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.484 3.171 -1.925 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.708 4.743 -2.234 1.00 0.00 H new ATOM 111 N GLU A 8 5.356 3.223 0.919 1.00 0.00 N ATOM 112 CA GLU A 8 4.510 2.696 1.992 1.00 0.00 C ATOM 113 C GLU A 8 3.541 1.690 1.411 1.00 0.00 C ATOM 114 O GLU A 8 3.386 0.574 1.918 1.00 0.00 O ATOM 115 CB GLU A 8 3.716 3.818 2.655 1.00 0.00 C ATOM 116 CG GLU A 8 4.548 4.860 3.365 1.00 0.00 C ATOM 117 CD GLU A 8 3.692 5.950 3.958 1.00 0.00 C ATOM 118 OE1 GLU A 8 2.770 5.641 4.758 1.00 0.00 O ATOM 119 OE2 GLU A 8 3.919 7.128 3.655 1.00 0.00 O ATOM 0 H GLU A 8 5.228 4.219 0.743 1.00 0.00 H new ATOM 0 HA GLU A 8 5.149 2.225 2.739 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.113 4.314 1.894 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.024 3.377 3.373 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.130 4.385 4.155 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.259 5.297 2.664 1.00 0.00 H new ATOM 126 N TYR A 9 2.921 2.081 0.317 1.00 0.00 N ATOM 127 CA TYR A 9 1.994 1.255 -0.379 1.00 0.00 C ATOM 128 C TYR A 9 2.689 -0.012 -0.915 1.00 0.00 C ATOM 129 O TYR A 9 2.146 -1.118 -0.826 1.00 0.00 O ATOM 130 CB TYR A 9 1.323 2.094 -1.477 1.00 0.00 C ATOM 131 CG TYR A 9 0.812 1.312 -2.632 1.00 0.00 C ATOM 132 CD1 TYR A 9 -0.384 0.635 -2.586 1.00 0.00 C ATOM 133 CD2 TYR A 9 1.563 1.244 -3.765 1.00 0.00 C ATOM 134 CE1 TYR A 9 -0.810 -0.103 -3.668 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.160 0.524 -4.850 1.00 0.00 C ATOM 136 CZ TYR A 9 -0.032 -0.156 -4.802 1.00 0.00 C ATOM 137 OH TYR A 9 -0.444 -0.897 -5.889 1.00 0.00 O ATOM 0 H TYR A 9 3.058 2.998 -0.109 1.00 0.00 H new ATOM 0 HA TYR A 9 1.214 0.898 0.293 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.494 2.648 -1.036 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.040 2.829 -1.842 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.993 0.682 -1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.503 1.774 -3.805 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.748 -0.636 -3.627 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.772 0.489 -5.739 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.366 -0.656 -6.119 1.00 0.00 H new ATOM 147 N GLU A 10 3.887 0.158 -1.447 1.00 0.00 N ATOM 148 CA GLU A 10 4.676 -0.960 -1.926 1.00 0.00 C ATOM 149 C GLU A 10 5.085 -1.867 -0.754 1.00 0.00 C ATOM 150 O GLU A 10 4.987 -3.090 -0.848 1.00 0.00 O ATOM 151 CB GLU A 10 5.900 -0.459 -2.694 1.00 0.00 C ATOM 152 CG GLU A 10 6.773 -1.557 -3.265 1.00 0.00 C ATOM 153 CD GLU A 10 7.928 -1.015 -4.061 1.00 0.00 C ATOM 154 OE1 GLU A 10 8.807 -0.344 -3.480 1.00 0.00 O ATOM 155 OE2 GLU A 10 7.984 -1.254 -5.278 1.00 0.00 O ATOM 0 H GLU A 10 4.336 1.067 -1.558 1.00 0.00 H new ATOM 0 HA GLU A 10 4.069 -1.551 -2.612 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.565 0.183 -3.509 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.503 0.159 -2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.154 -2.175 -2.452 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.169 -2.204 -3.901 1.00 0.00 H new ATOM 162 N ALA A 11 5.493 -1.255 0.355 1.00 0.00 N ATOM 163 CA ALA A 11 5.894 -1.975 1.563 1.00 0.00 C ATOM 164 C ALA A 11 4.752 -2.814 2.086 1.00 0.00 C ATOM 165 O ALA A 11 4.963 -3.916 2.541 1.00 0.00 O ATOM 166 CB ALA A 11 6.371 -1.012 2.642 1.00 0.00 C ATOM 0 H ALA A 11 5.555 -0.241 0.442 1.00 0.00 H new ATOM 0 HA ALA A 11 6.722 -2.633 1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.663 -1.575 3.529 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.227 -0.447 2.273 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.565 -0.324 2.898 1.00 0.00 H new ATOM 172 N CYS A 12 3.548 -2.285 1.991 1.00 0.00 N ATOM 173 CA CYS A 12 2.336 -2.995 2.383 1.00 0.00 C ATOM 174 C CYS A 12 2.210 -4.325 1.626 1.00 0.00 C ATOM 175 O CYS A 12 1.874 -5.372 2.211 1.00 0.00 O ATOM 176 CB CYS A 12 1.109 -2.124 2.105 1.00 0.00 C ATOM 177 SG CYS A 12 -0.474 -2.949 2.435 1.00 0.00 S ATOM 0 H CYS A 12 3.377 -1.344 1.638 1.00 0.00 H new ATOM 0 HA CYS A 12 2.396 -3.210 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.171 -1.222 2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.131 -1.806 1.063 1.00 0.00 H new ATOM 182 N ARG A 13 2.533 -4.285 0.341 1.00 0.00 N ATOM 183 CA ARG A 13 2.449 -5.448 -0.519 1.00 0.00 C ATOM 184 C ARG A 13 3.491 -6.468 -0.087 1.00 0.00 C ATOM 185 O ARG A 13 3.182 -7.633 0.134 1.00 0.00 O ATOM 186 CB ARG A 13 2.700 -5.040 -1.973 1.00 0.00 C ATOM 187 CG ARG A 13 1.763 -3.961 -2.489 1.00 0.00 C ATOM 188 CD ARG A 13 2.127 -3.535 -3.903 1.00 0.00 C ATOM 189 NE ARG A 13 1.948 -4.615 -4.875 1.00 0.00 N ATOM 190 CZ ARG A 13 2.557 -4.700 -6.063 1.00 0.00 C ATOM 191 NH1 ARG A 13 3.469 -3.806 -6.422 1.00 0.00 N ATOM 192 NH2 ARG A 13 2.242 -5.682 -6.891 1.00 0.00 N ATOM 0 H ARG A 13 2.861 -3.442 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 13 1.454 -5.885 -0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.727 -4.689 -2.068 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.605 -5.921 -2.607 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.737 -4.330 -2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.802 -3.097 -1.826 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.511 -2.683 -4.193 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.164 -3.200 -3.923 1.00 0.00 H new ATOM 0 HE ARG A 13 1.305 -5.366 -4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.712 -3.044 -5.790 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.927 -3.881 -7.330 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.538 -6.369 -6.622 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.703 -5.752 -7.798 1.00 0.00 H new ATOM 206 N VAL A 14 4.711 -5.989 0.092 1.00 0.00 N ATOM 207 CA VAL A 14 5.853 -6.821 0.464 1.00 0.00 C ATOM 208 C VAL A 14 5.679 -7.396 1.877 1.00 0.00 C ATOM 209 O VAL A 14 5.980 -8.569 2.127 1.00 0.00 O ATOM 210 CB VAL A 14 7.171 -6.009 0.387 1.00 0.00 C ATOM 211 CG1 VAL A 14 8.383 -6.893 0.644 1.00 0.00 C ATOM 212 CG2 VAL A 14 7.291 -5.320 -0.959 1.00 0.00 C ATOM 0 H VAL A 14 4.943 -5.002 -0.017 1.00 0.00 H new ATOM 0 HA VAL A 14 5.904 -7.648 -0.244 1.00 0.00 H new ATOM 0 HB VAL A 14 7.142 -5.249 1.168 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.291 -6.293 0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.307 -7.335 1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.421 -7.685 -0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.222 -4.754 -0.996 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.289 -6.068 -1.752 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.449 -4.642 -1.097 1.00 0.00 H new ATOM 222 N ARG A 15 5.159 -6.580 2.778 1.00 0.00 N ATOM 223 CA ARG A 15 4.910 -6.984 4.151 1.00 0.00 C ATOM 224 C ARG A 15 3.949 -8.160 4.179 1.00 0.00 C ATOM 225 O ARG A 15 4.229 -9.181 4.785 1.00 0.00 O ATOM 226 CB ARG A 15 4.355 -5.805 4.977 1.00 0.00 C ATOM 227 CG ARG A 15 4.053 -6.126 6.440 1.00 0.00 C ATOM 228 CD ARG A 15 5.296 -6.586 7.187 1.00 0.00 C ATOM 229 NE ARG A 15 5.007 -6.908 8.584 1.00 0.00 N ATOM 230 CZ ARG A 15 5.678 -7.788 9.336 1.00 0.00 C ATOM 231 NH1 ARG A 15 6.734 -8.431 8.852 1.00 0.00 N ATOM 232 NH2 ARG A 15 5.291 -8.006 10.586 1.00 0.00 N ATOM 0 H ARG A 15 4.897 -5.615 2.577 1.00 0.00 H new ATOM 0 HA ARG A 15 5.854 -7.292 4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.074 -4.986 4.941 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.441 -5.448 4.503 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.642 -5.242 6.928 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.290 -6.903 6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.713 -7.463 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.055 -5.805 7.144 1.00 0.00 H new ATOM 0 HE ARG A 15 4.227 -6.420 9.023 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.043 -8.257 7.896 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.236 -9.099 9.436 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.488 -7.505 10.966 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.796 -8.675 11.167 1.00 0.00 H new ATOM 246 N CYS A 16 2.850 -8.041 3.476 1.00 0.00 N ATOM 247 CA CYS A 16 1.875 -9.111 3.438 1.00 0.00 C ATOM 248 C CYS A 16 2.331 -10.283 2.580 1.00 0.00 C ATOM 249 O CYS A 16 1.874 -11.409 2.772 1.00 0.00 O ATOM 250 CB CYS A 16 0.512 -8.596 3.024 1.00 0.00 C ATOM 251 SG CYS A 16 -0.209 -7.466 4.253 1.00 0.00 S ATOM 0 H CYS A 16 2.606 -7.219 2.923 1.00 0.00 H new ATOM 0 HA CYS A 16 1.784 -9.498 4.453 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.597 -8.081 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.161 -9.440 2.872 1.00 0.00 H new ATOM 256 N GLN A 17 3.258 -10.027 1.677 1.00 0.00 N ATOM 257 CA GLN A 17 3.837 -11.064 0.835 1.00 0.00 C ATOM 258 C GLN A 17 4.531 -12.093 1.718 1.00 0.00 C ATOM 259 O GLN A 17 4.371 -13.304 1.534 1.00 0.00 O ATOM 260 CB GLN A 17 4.846 -10.432 -0.129 1.00 0.00 C ATOM 261 CG GLN A 17 5.433 -11.371 -1.166 1.00 0.00 C ATOM 262 CD GLN A 17 6.420 -10.666 -2.075 1.00 0.00 C ATOM 263 OE1 GLN A 17 7.118 -9.730 -1.662 1.00 0.00 O ATOM 264 NE2 GLN A 17 6.466 -11.073 -3.316 1.00 0.00 N ATOM 0 H GLN A 17 3.633 -9.094 1.504 1.00 0.00 H new ATOM 0 HA GLN A 17 3.054 -11.555 0.257 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.359 -9.605 -0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 17 5.662 -10.006 0.454 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.931 -12.200 -0.664 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.629 -11.798 -1.765 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.876 -11.847 -3.621 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.092 -10.616 -3.980 1.00 0.00 H new ATOM 273 N VAL A 18 5.257 -11.599 2.697 1.00 0.00 N ATOM 274 CA VAL A 18 5.986 -12.451 3.599 1.00 0.00 C ATOM 275 C VAL A 18 5.171 -12.809 4.872 1.00 0.00 C ATOM 276 O VAL A 18 5.167 -13.962 5.301 1.00 0.00 O ATOM 277 CB VAL A 18 7.386 -11.839 3.959 1.00 0.00 C ATOM 278 CG1 VAL A 18 7.271 -10.470 4.620 1.00 0.00 C ATOM 279 CG2 VAL A 18 8.198 -12.784 4.821 1.00 0.00 C ATOM 0 H VAL A 18 5.356 -10.602 2.886 1.00 0.00 H new ATOM 0 HA VAL A 18 6.160 -13.389 3.072 1.00 0.00 H new ATOM 0 HB VAL A 18 7.913 -11.698 3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.267 -10.091 4.848 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.767 -9.780 3.943 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.696 -10.558 5.542 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.161 -12.329 5.052 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.660 -12.984 5.748 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.358 -13.719 4.285 1.00 0.00 H new ATOM 289 N ALA A 19 4.457 -11.839 5.440 1.00 0.00 N ATOM 290 CA ALA A 19 3.729 -12.055 6.694 1.00 0.00 C ATOM 291 C ALA A 19 2.438 -12.839 6.510 1.00 0.00 C ATOM 292 O ALA A 19 2.127 -13.721 7.316 1.00 0.00 O ATOM 293 CB ALA A 19 3.462 -10.739 7.411 1.00 0.00 C ATOM 0 H ALA A 19 4.366 -10.899 5.056 1.00 0.00 H new ATOM 0 HA ALA A 19 4.380 -12.668 7.318 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.921 -10.933 8.337 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.409 -10.250 7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.865 -10.090 6.770 1.00 0.00 H new ATOM 299 N GLU A 20 1.684 -12.522 5.480 1.00 0.00 N ATOM 300 CA GLU A 20 0.430 -13.214 5.235 1.00 0.00 C ATOM 301 C GLU A 20 0.693 -14.522 4.543 1.00 0.00 C ATOM 302 O GLU A 20 0.173 -15.557 4.953 1.00 0.00 O ATOM 303 CB GLU A 20 -0.533 -12.366 4.404 1.00 0.00 C ATOM 304 CG GLU A 20 -1.048 -11.128 5.108 1.00 0.00 C ATOM 305 CD GLU A 20 -1.829 -11.473 6.340 1.00 0.00 C ATOM 306 OE1 GLU A 20 -3.003 -11.825 6.235 1.00 0.00 O ATOM 307 OE2 GLU A 20 -1.276 -11.427 7.442 1.00 0.00 O ATOM 0 H GLU A 20 1.912 -11.796 4.801 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.041 -13.400 6.200 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.030 -12.063 3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.383 -12.984 4.114 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.208 -10.487 5.377 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.678 -10.558 4.426 1.00 0.00 H new ATOM 314 N HIS A 21 1.523 -14.456 3.501 1.00 0.00 N ATOM 315 CA HIS A 21 1.910 -15.615 2.694 1.00 0.00 C ATOM 316 C HIS A 21 0.671 -16.247 2.034 1.00 0.00 C ATOM 317 O HIS A 21 0.071 -17.198 2.546 1.00 0.00 O ATOM 318 CB HIS A 21 2.731 -16.641 3.532 1.00 0.00 C ATOM 319 CG HIS A 21 3.274 -17.818 2.764 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.767 -19.094 2.859 1.00 0.00 N ATOM 321 CD2 HIS A 21 4.325 -17.897 1.912 1.00 0.00 C ATOM 322 CE1 HIS A 21 3.497 -19.897 2.088 1.00 0.00 C ATOM 323 NE2 HIS A 21 4.466 -19.220 1.483 1.00 0.00 N ATOM 0 H HIS A 21 1.951 -13.584 3.189 1.00 0.00 H new ATOM 0 HA HIS A 21 2.568 -15.278 1.893 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.565 -16.118 3.999 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.099 -17.015 4.337 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.953 -17.071 1.613 1.00 0.00 H new ATOM 0 HE1 HIS A 21 3.324 -20.957 1.970 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.167 -19.588 0.840 1.00 0.00 H new ATOM 331 N GLY A 22 0.264 -15.651 0.949 1.00 0.00 N ATOM 332 CA GLY A 22 -0.898 -16.083 0.223 1.00 0.00 C ATOM 333 C GLY A 22 -1.267 -15.032 -0.778 1.00 0.00 C ATOM 334 O GLY A 22 -1.127 -13.846 -0.485 1.00 0.00 O ATOM 0 H GLY A 22 0.734 -14.844 0.539 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.697 -17.028 -0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.727 -16.257 0.909 1.00 0.00 H new ATOM 338 N VAL A 23 -1.737 -15.445 -1.937 1.00 0.00 N ATOM 339 CA VAL A 23 -2.018 -14.523 -3.040 1.00 0.00 C ATOM 340 C VAL A 23 -3.139 -13.546 -2.690 1.00 0.00 C ATOM 341 O VAL A 23 -2.983 -12.327 -2.840 1.00 0.00 O ATOM 342 CB VAL A 23 -2.376 -15.276 -4.355 1.00 0.00 C ATOM 343 CG1 VAL A 23 -2.599 -14.299 -5.506 1.00 0.00 C ATOM 344 CG2 VAL A 23 -1.292 -16.276 -4.717 1.00 0.00 C ATOM 0 H VAL A 23 -1.937 -16.422 -2.150 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.099 -13.960 -3.204 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.306 -15.818 -4.182 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.847 -14.853 -6.411 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.418 -13.625 -5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.691 -13.720 -5.673 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.564 -16.790 -5.639 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.347 -15.752 -4.859 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.186 -17.005 -3.913 1.00 0.00 H new ATOM 354 N GLU A 24 -4.244 -14.068 -2.187 1.00 0.00 N ATOM 355 CA GLU A 24 -5.378 -13.231 -1.874 1.00 0.00 C ATOM 356 C GLU A 24 -5.077 -12.338 -0.685 1.00 0.00 C ATOM 357 O GLU A 24 -5.392 -11.166 -0.704 1.00 0.00 O ATOM 358 CB GLU A 24 -6.643 -14.056 -1.635 1.00 0.00 C ATOM 359 CG GLU A 24 -7.818 -13.227 -1.146 1.00 0.00 C ATOM 360 CD GLU A 24 -9.060 -14.029 -0.912 1.00 0.00 C ATOM 361 OE1 GLU A 24 -9.048 -14.941 -0.052 1.00 0.00 O ATOM 362 OE2 GLU A 24 -10.086 -13.745 -1.546 1.00 0.00 O ATOM 0 H GLU A 24 -4.376 -15.060 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.565 -12.596 -2.740 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.922 -14.557 -2.562 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.428 -14.835 -0.904 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.538 -12.727 -0.219 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.031 -12.447 -1.877 1.00 0.00 H new ATOM 369 N ARG A 25 -4.422 -12.890 0.317 1.00 0.00 N ATOM 370 CA ARG A 25 -4.095 -12.134 1.527 1.00 0.00 C ATOM 371 C ARG A 25 -3.118 -10.993 1.223 1.00 0.00 C ATOM 372 O ARG A 25 -3.225 -9.891 1.783 1.00 0.00 O ATOM 373 CB ARG A 25 -3.540 -13.059 2.609 1.00 0.00 C ATOM 374 CG ARG A 25 -4.534 -14.107 3.087 1.00 0.00 C ATOM 375 CD ARG A 25 -3.908 -15.080 4.071 1.00 0.00 C ATOM 376 NE ARG A 25 -3.445 -14.426 5.306 1.00 0.00 N ATOM 377 CZ ARG A 25 -2.965 -15.069 6.383 1.00 0.00 C ATOM 378 NH1 ARG A 25 -2.853 -16.387 6.388 1.00 0.00 N ATOM 379 NH2 ARG A 25 -2.585 -14.369 7.445 1.00 0.00 N ATOM 0 H ARG A 25 -4.102 -13.859 0.325 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.016 -11.687 1.902 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.652 -13.562 2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.222 -12.458 3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.384 -13.612 3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.921 -14.658 2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.635 -15.851 4.325 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.066 -15.581 3.593 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.492 -13.408 5.347 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.133 -16.926 5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.487 -16.865 7.212 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.659 -13.352 7.438 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.219 -14.848 8.268 1.00 0.00 H new ATOM 393 N GLN A 26 -2.196 -11.251 0.313 1.00 0.00 N ATOM 394 CA GLN A 26 -1.226 -10.262 -0.115 1.00 0.00 C ATOM 395 C GLN A 26 -1.920 -9.179 -0.937 1.00 0.00 C ATOM 396 O GLN A 26 -1.700 -7.978 -0.729 1.00 0.00 O ATOM 397 CB GLN A 26 -0.141 -10.930 -0.950 1.00 0.00 C ATOM 398 CG GLN A 26 0.987 -10.015 -1.377 1.00 0.00 C ATOM 399 CD GLN A 26 1.994 -10.726 -2.250 1.00 0.00 C ATOM 400 OE1 GLN A 26 2.192 -11.943 -2.141 1.00 0.00 O ATOM 401 NE2 GLN A 26 2.657 -9.993 -3.089 1.00 0.00 N ATOM 0 H GLN A 26 -2.099 -12.155 -0.150 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.769 -9.806 0.763 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.279 -11.758 -0.379 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.600 -11.358 -1.841 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.577 -9.162 -1.918 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.488 -9.621 -0.493 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.468 -8.993 -3.153 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.368 -10.417 -3.686 1.00 0.00 H new ATOM 410 N ARG A 27 -2.792 -9.607 -1.841 1.00 0.00 N ATOM 411 CA ARG A 27 -3.509 -8.690 -2.699 1.00 0.00 C ATOM 412 C ARG A 27 -4.554 -7.915 -1.912 1.00 0.00 C ATOM 413 O ARG A 27 -4.908 -6.797 -2.275 1.00 0.00 O ATOM 414 CB ARG A 27 -4.118 -9.422 -3.888 1.00 0.00 C ATOM 415 CG ARG A 27 -4.827 -8.520 -4.888 1.00 0.00 C ATOM 416 CD ARG A 27 -5.117 -9.274 -6.158 1.00 0.00 C ATOM 417 NE ARG A 27 -3.867 -9.743 -6.760 1.00 0.00 N ATOM 418 CZ ARG A 27 -3.745 -10.742 -7.617 1.00 0.00 C ATOM 419 NH1 ARG A 27 -4.818 -11.379 -8.072 1.00 0.00 N ATOM 420 NH2 ARG A 27 -2.544 -11.088 -8.038 1.00 0.00 N ATOM 0 H ARG A 27 -3.016 -10.590 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.799 -7.964 -3.096 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.329 -9.968 -4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.828 -10.162 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.757 -8.148 -4.457 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.207 -7.650 -5.107 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.769 -10.122 -5.946 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.649 -8.631 -6.859 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.012 -9.254 -6.494 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.748 -11.099 -7.760 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.712 -12.149 -8.733 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.722 -10.586 -7.702 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.437 -11.857 -8.699 1.00 0.00 H new ATOM 434 N ARG A 28 -5.031 -8.513 -0.833 1.00 0.00 N ATOM 435 CA ARG A 28 -5.944 -7.855 0.073 1.00 0.00 C ATOM 436 C ARG A 28 -5.262 -6.620 0.620 1.00 0.00 C ATOM 437 O ARG A 28 -5.791 -5.527 0.512 1.00 0.00 O ATOM 438 CB ARG A 28 -6.366 -8.799 1.219 1.00 0.00 C ATOM 439 CG ARG A 28 -7.363 -8.197 2.209 1.00 0.00 C ATOM 440 CD ARG A 28 -8.652 -7.795 1.516 1.00 0.00 C ATOM 441 NE ARG A 28 -9.624 -7.204 2.439 1.00 0.00 N ATOM 442 CZ ARG A 28 -10.530 -6.284 2.099 1.00 0.00 C ATOM 443 NH1 ARG A 28 -10.573 -5.818 0.847 1.00 0.00 N ATOM 444 NH2 ARG A 28 -11.383 -5.822 3.014 1.00 0.00 N ATOM 0 H ARG A 28 -4.793 -9.468 -0.565 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.851 -7.574 -0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.802 -9.700 0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.474 -9.107 1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.580 -8.920 2.995 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.919 -7.326 2.691 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.427 -7.081 0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.093 -8.671 1.040 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.608 -7.517 3.410 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.913 -6.165 0.151 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.265 -5.115 0.588 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.343 -6.171 3.971 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.076 -5.119 2.756 1.00 0.00 H new ATOM 458 N CYS A 29 -4.054 -6.798 1.142 1.00 0.00 N ATOM 459 CA CYS A 29 -3.269 -5.690 1.638 1.00 0.00 C ATOM 460 C CYS A 29 -2.999 -4.694 0.523 1.00 0.00 C ATOM 461 O CYS A 29 -3.197 -3.498 0.700 1.00 0.00 O ATOM 462 CB CYS A 29 -1.960 -6.185 2.212 1.00 0.00 C ATOM 463 SG CYS A 29 -2.122 -7.279 3.648 1.00 0.00 S ATOM 0 H CYS A 29 -3.601 -7.707 1.230 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.835 -5.194 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.414 -6.714 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.356 -5.324 2.496 1.00 0.00 H new ATOM 468 N GLN A 30 -2.592 -5.216 -0.644 1.00 0.00 N ATOM 469 CA GLN A 30 -2.318 -4.405 -1.831 1.00 0.00 C ATOM 470 C GLN A 30 -3.499 -3.477 -2.135 1.00 0.00 C ATOM 471 O GLN A 30 -3.321 -2.287 -2.289 1.00 0.00 O ATOM 472 CB GLN A 30 -2.048 -5.319 -3.040 1.00 0.00 C ATOM 473 CG GLN A 30 -1.724 -4.593 -4.342 1.00 0.00 C ATOM 474 CD GLN A 30 -1.548 -5.551 -5.509 1.00 0.00 C ATOM 475 OE1 GLN A 30 -0.458 -6.031 -5.780 1.00 0.00 O ATOM 476 NE2 GLN A 30 -2.609 -5.848 -6.192 1.00 0.00 N ATOM 0 H GLN A 30 -2.445 -6.215 -0.787 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.436 -3.794 -1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.218 -5.982 -2.796 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.923 -5.949 -3.202 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.523 -3.888 -4.571 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.812 -4.010 -4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.507 -5.433 -5.945 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.545 -6.497 -6.977 1.00 0.00 H new ATOM 485 N GLN A 31 -4.693 -4.043 -2.153 1.00 0.00 N ATOM 486 CA GLN A 31 -5.907 -3.313 -2.477 1.00 0.00 C ATOM 487 C GLN A 31 -6.303 -2.328 -1.356 1.00 0.00 C ATOM 488 O GLN A 31 -6.648 -1.170 -1.633 1.00 0.00 O ATOM 489 CB GLN A 31 -7.050 -4.297 -2.770 1.00 0.00 C ATOM 490 CG GLN A 31 -8.315 -3.635 -3.291 1.00 0.00 C ATOM 491 CD GLN A 31 -8.111 -2.919 -4.622 1.00 0.00 C ATOM 492 OE1 GLN A 31 -7.263 -3.448 -5.468 1.00 0.00 O flip ATOM 493 NE2 GLN A 31 -8.753 -1.911 -4.896 1.00 0.00 N flip ATOM 0 H GLN A 31 -4.849 -5.029 -1.942 1.00 0.00 H new ATOM 0 HA GLN A 31 -5.713 -2.719 -3.370 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.707 -5.029 -3.501 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.288 -4.845 -1.858 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.092 -4.391 -3.407 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.674 -2.919 -2.552 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.406 -1.522 -4.216 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.634 -1.461 -5.804 1.00 0.00 H new ATOM 502 N VAL A 32 -6.241 -2.779 -0.106 1.00 0.00 N ATOM 503 CA VAL A 32 -6.591 -1.929 1.040 1.00 0.00 C ATOM 504 C VAL A 32 -5.644 -0.733 1.121 1.00 0.00 C ATOM 505 O VAL A 32 -6.079 0.426 1.235 1.00 0.00 O ATOM 506 CB VAL A 32 -6.572 -2.721 2.386 1.00 0.00 C ATOM 507 CG1 VAL A 32 -6.857 -1.808 3.574 1.00 0.00 C ATOM 508 CG2 VAL A 32 -7.595 -3.846 2.351 1.00 0.00 C ATOM 0 H VAL A 32 -5.953 -3.725 0.144 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.610 -1.575 0.882 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.573 -3.140 2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.836 -2.391 4.494 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.099 -1.027 3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.840 -1.353 3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.571 -4.389 3.296 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.590 -3.428 2.198 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.358 -4.528 1.534 1.00 0.00 H new ATOM 518 N CYS A 33 -4.369 -1.011 1.003 1.00 0.00 N ATOM 519 CA CYS A 33 -3.357 0.013 1.040 1.00 0.00 C ATOM 520 C CYS A 33 -3.418 0.897 -0.197 1.00 0.00 C ATOM 521 O CYS A 33 -3.080 2.071 -0.129 1.00 0.00 O ATOM 522 CB CYS A 33 -1.969 -0.598 1.228 1.00 0.00 C ATOM 523 SG CYS A 33 -1.753 -1.437 2.834 1.00 0.00 S ATOM 0 H CYS A 33 -4.004 -1.955 0.878 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.556 0.651 1.901 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.784 -1.313 0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.219 0.188 1.134 1.00 0.00 H new ATOM 528 N GLU A 34 -3.885 0.341 -1.316 1.00 0.00 N ATOM 529 CA GLU A 34 -4.045 1.102 -2.548 1.00 0.00 C ATOM 530 C GLU A 34 -5.144 2.125 -2.366 1.00 0.00 C ATOM 531 O GLU A 34 -5.001 3.284 -2.764 1.00 0.00 O ATOM 532 CB GLU A 34 -4.353 0.170 -3.726 1.00 0.00 C ATOM 533 CG GLU A 34 -4.309 0.836 -5.083 1.00 0.00 C ATOM 534 CD GLU A 34 -4.204 -0.165 -6.200 1.00 0.00 C ATOM 535 OE1 GLU A 34 -5.242 -0.594 -6.757 1.00 0.00 O ATOM 536 OE2 GLU A 34 -3.064 -0.533 -6.566 1.00 0.00 O ATOM 0 H GLU A 34 -4.159 -0.639 -1.390 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.113 1.619 -2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.639 -0.654 -3.717 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.342 -0.264 -3.580 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.207 1.439 -5.220 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.459 1.516 -5.125 1.00 0.00 H new ATOM 543 N LYS A 35 -6.229 1.701 -1.721 1.00 0.00 N ATOM 544 CA LYS A 35 -7.322 2.597 -1.408 1.00 0.00 C ATOM 545 C LYS A 35 -6.813 3.729 -0.534 1.00 0.00 C ATOM 546 O LYS A 35 -6.928 4.883 -0.895 1.00 0.00 O ATOM 547 CB LYS A 35 -8.465 1.861 -0.692 1.00 0.00 C ATOM 548 CG LYS A 35 -9.614 2.785 -0.277 1.00 0.00 C ATOM 549 CD LYS A 35 -10.705 2.060 0.497 1.00 0.00 C ATOM 550 CE LYS A 35 -11.381 0.979 -0.329 1.00 0.00 C ATOM 551 NZ LYS A 35 -12.451 0.297 0.427 1.00 0.00 N ATOM 0 H LYS A 35 -6.368 0.740 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.715 2.996 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.853 1.082 -1.348 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.069 1.364 0.194 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.219 3.596 0.335 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.048 3.240 -1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.275 1.613 1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.452 2.781 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.800 1.421 -1.233 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.638 0.247 -0.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.887 -0.433 -0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.047 -0.147 1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.173 0.990 0.709 1.00 0.00 H new ATOM 565 N ARG A 36 -6.184 3.366 0.581 1.00 0.00 N ATOM 566 CA ARG A 36 -5.663 4.334 1.557 1.00 0.00 C ATOM 567 C ARG A 36 -4.654 5.299 0.931 1.00 0.00 C ATOM 568 O ARG A 36 -4.614 6.480 1.276 1.00 0.00 O ATOM 569 CB ARG A 36 -5.035 3.611 2.737 1.00 0.00 C ATOM 570 CG ARG A 36 -6.018 2.780 3.541 1.00 0.00 C ATOM 571 CD ARG A 36 -5.322 2.065 4.677 1.00 0.00 C ATOM 572 NE ARG A 36 -4.660 3.006 5.585 1.00 0.00 N ATOM 573 CZ ARG A 36 -3.522 2.771 6.244 1.00 0.00 C ATOM 574 NH1 ARG A 36 -2.939 1.578 6.177 1.00 0.00 N ATOM 575 NH2 ARG A 36 -2.987 3.731 6.987 1.00 0.00 N ATOM 0 H ARG A 36 -6.018 2.393 0.838 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.508 4.927 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.239 2.962 2.372 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.571 4.345 3.395 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.803 3.423 3.938 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.501 2.052 2.890 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.048 1.472 5.233 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.586 1.370 4.273 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.104 3.914 5.725 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.361 0.835 5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.070 1.406 6.683 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.444 4.640 7.052 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.118 3.560 7.493 1.00 0.00 H new ATOM 589 N LEU A 37 -3.866 4.787 0.006 1.00 0.00 N ATOM 590 CA LEU A 37 -2.880 5.569 -0.714 1.00 0.00 C ATOM 591 C LEU A 37 -3.597 6.654 -1.536 1.00 0.00 C ATOM 592 O LEU A 37 -3.231 7.841 -1.491 1.00 0.00 O ATOM 593 CB LEU A 37 -2.020 4.593 -1.588 1.00 0.00 C ATOM 594 CG LEU A 37 -0.811 5.135 -2.382 1.00 0.00 C ATOM 595 CD1 LEU A 37 -1.232 5.858 -3.639 1.00 0.00 C ATOM 596 CD2 LEU A 37 0.051 6.032 -1.515 1.00 0.00 C ATOM 0 H LEU A 37 -3.893 3.805 -0.270 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.201 6.088 -0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.650 3.807 -0.929 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.692 4.119 -2.303 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.219 4.272 -2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.348 6.221 -4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.782 5.174 -4.285 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.870 6.702 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.895 6.400 -2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.542 6.876 -1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.420 5.466 -0.660 1.00 0.00 H new ATOM 608 N ARG A 38 -4.655 6.257 -2.222 1.00 0.00 N ATOM 609 CA ARG A 38 -5.427 7.184 -3.031 1.00 0.00 C ATOM 610 C ARG A 38 -6.218 8.136 -2.158 1.00 0.00 C ATOM 611 O ARG A 38 -6.363 9.305 -2.493 1.00 0.00 O ATOM 612 CB ARG A 38 -6.360 6.461 -3.989 1.00 0.00 C ATOM 613 CG ARG A 38 -5.653 5.551 -4.964 1.00 0.00 C ATOM 614 CD ARG A 38 -6.622 4.947 -5.956 1.00 0.00 C ATOM 615 NE ARG A 38 -7.725 4.215 -5.308 1.00 0.00 N ATOM 616 CZ ARG A 38 -8.165 3.003 -5.687 1.00 0.00 C ATOM 617 NH1 ARG A 38 -7.508 2.315 -6.617 1.00 0.00 N ATOM 618 NH2 ARG A 38 -9.244 2.475 -5.117 1.00 0.00 N ATOM 0 H ARG A 38 -4.999 5.297 -2.235 1.00 0.00 H new ATOM 0 HA ARG A 38 -4.714 7.756 -3.624 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.074 5.874 -3.411 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -6.934 7.200 -4.548 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.886 6.112 -5.498 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.145 4.756 -4.419 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.036 5.739 -6.580 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -6.082 4.269 -6.617 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.187 4.660 -4.515 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -6.669 2.707 -7.044 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.844 1.395 -6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.740 2.990 -4.390 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -9.575 1.555 -5.407 1.00 0.00 H new ATOM 632 N GLU A 39 -6.710 7.642 -1.030 1.00 0.00 N ATOM 633 CA GLU A 39 -7.442 8.471 -0.079 1.00 0.00 C ATOM 634 C GLU A 39 -6.533 9.562 0.457 1.00 0.00 C ATOM 635 O GLU A 39 -6.953 10.705 0.635 1.00 0.00 O ATOM 636 CB GLU A 39 -7.995 7.645 1.082 1.00 0.00 C ATOM 637 CG GLU A 39 -8.950 6.531 0.675 1.00 0.00 C ATOM 638 CD GLU A 39 -10.151 7.023 -0.080 1.00 0.00 C ATOM 639 OE1 GLU A 39 -11.130 7.430 0.553 1.00 0.00 O ATOM 640 OE2 GLU A 39 -10.155 6.987 -1.325 1.00 0.00 O ATOM 0 H GLU A 39 -6.615 6.666 -0.749 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.286 8.917 -0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.160 7.207 1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.511 8.313 1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.413 5.809 0.059 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -9.283 6.003 1.569 1.00 0.00 H new ATOM 647 N ARG A 40 -5.277 9.211 0.676 1.00 0.00 N ATOM 648 CA ARG A 40 -4.295 10.158 1.151 1.00 0.00 C ATOM 649 C ARG A 40 -4.055 11.251 0.111 1.00 0.00 C ATOM 650 O ARG A 40 -3.870 12.410 0.451 1.00 0.00 O ATOM 651 CB ARG A 40 -2.969 9.472 1.479 1.00 0.00 C ATOM 652 CG ARG A 40 -1.940 10.430 2.054 1.00 0.00 C ATOM 653 CD ARG A 40 -0.581 9.801 2.209 1.00 0.00 C ATOM 654 NE ARG A 40 -0.575 8.668 3.126 1.00 0.00 N ATOM 655 CZ ARG A 40 0.533 8.069 3.567 1.00 0.00 C ATOM 656 NH1 ARG A 40 1.728 8.522 3.209 1.00 0.00 N ATOM 657 NH2 ARG A 40 0.445 7.045 4.380 1.00 0.00 N ATOM 0 H ARG A 40 -4.916 8.268 0.530 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.691 10.604 2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.148 8.667 2.192 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.568 9.014 0.575 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.860 11.302 1.405 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.284 10.786 3.025 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.226 9.472 1.232 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.122 10.553 2.566 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.473 8.311 3.451 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.803 9.332 2.594 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.571 8.060 3.549 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.470 6.706 4.676 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.292 6.587 4.717 1.00 0.00 H new ATOM 671 N GLU A 41 -4.052 10.887 -1.147 1.00 0.00 N ATOM 672 CA GLU A 41 -3.812 11.869 -2.185 1.00 0.00 C ATOM 673 C GLU A 41 -5.071 12.665 -2.512 1.00 0.00 C ATOM 674 O GLU A 41 -5.004 13.867 -2.759 1.00 0.00 O ATOM 675 CB GLU A 41 -3.214 11.233 -3.437 1.00 0.00 C ATOM 676 CG GLU A 41 -1.912 10.500 -3.169 1.00 0.00 C ATOM 677 CD GLU A 41 -1.179 10.115 -4.426 1.00 0.00 C ATOM 678 OE1 GLU A 41 -0.274 10.868 -4.841 1.00 0.00 O ATOM 679 OE2 GLU A 41 -1.458 9.057 -5.009 1.00 0.00 O ATOM 0 H GLU A 41 -4.210 9.935 -1.478 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.076 12.572 -1.794 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.935 10.536 -3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.041 12.008 -4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.266 11.131 -2.558 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.121 9.602 -2.588 1.00 0.00 H new