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 Set 1.1: A 17 GLN : amide:sc= 0.594 K(o=0.4,f=-1) USER MOD Set 1.2: A 26 GLN : amide:sc= -0.199 K(o=0.4,f=-1) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.016 USER MOD Single : A 9 TYR OH : rot 74:sc= 1.7 USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.359 K(o=-0.36,f=-3.6!) USER MOD Single : A 31 GLN : amide:sc= -0.0306 X(o=-0.031,f=0.024) USER MOD Single : A 35 LYS NZ :NH3+ -163:sc= -0.0599 (180deg=-0.357) USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 5 3.150 8.485 0.754 1.00 0.00 N ATOM 60 CA PRO A 5 2.150 7.422 0.839 1.00 0.00 C ATOM 61 C PRO A 5 2.609 6.142 0.133 1.00 0.00 C ATOM 62 O PRO A 5 2.186 5.035 0.489 1.00 0.00 O ATOM 63 CB PRO A 5 0.922 8.022 0.145 1.00 0.00 C ATOM 64 CG PRO A 5 1.471 9.044 -0.791 1.00 0.00 C ATOM 65 CD PRO A 5 2.721 9.581 -0.144 1.00 0.00 C ATOM 0 HA PRO A 5 1.957 7.122 1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.358 7.258 -0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.241 8.473 0.867 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.695 8.602 -1.762 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.749 9.842 -0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.486 9.815 -0.884 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.523 10.498 0.410 1.00 0.00 H new ATOM 73 N ARG A 6 3.517 6.296 -0.832 1.00 0.00 N ATOM 74 CA ARG A 6 3.994 5.168 -1.618 1.00 0.00 C ATOM 75 C ARG A 6 4.763 4.194 -0.772 1.00 0.00 C ATOM 76 O ARG A 6 4.548 3.010 -0.867 1.00 0.00 O ATOM 77 CB ARG A 6 4.861 5.608 -2.788 1.00 0.00 C ATOM 78 CG ARG A 6 4.157 6.476 -3.805 1.00 0.00 C ATOM 79 CD ARG A 6 5.110 6.864 -4.906 1.00 0.00 C ATOM 80 NE ARG A 6 4.514 7.793 -5.857 1.00 0.00 N ATOM 81 CZ ARG A 6 5.098 8.226 -6.976 1.00 0.00 C ATOM 82 NH1 ARG A 6 6.335 7.842 -7.276 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.449 9.043 -7.784 1.00 0.00 N ATOM 0 H ARG A 6 3.934 7.192 -1.084 1.00 0.00 H new ATOM 0 HA ARG A 6 3.104 4.677 -2.012 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.722 6.152 -2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.245 4.721 -3.292 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.305 5.940 -4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.765 7.371 -3.321 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.000 7.317 -4.469 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.435 5.967 -5.434 1.00 0.00 H new ATOM 0 HE ARG A 6 3.577 8.140 -5.651 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.840 7.215 -6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.779 8.175 -8.132 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.502 9.343 -7.553 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.895 9.375 -8.640 1.00 0.00 H new ATOM 97 N THR A 7 5.620 4.702 0.086 1.00 0.00 N ATOM 98 CA THR A 7 6.472 3.865 0.898 1.00 0.00 C ATOM 99 C THR A 7 5.675 3.032 1.907 1.00 0.00 C ATOM 100 O THR A 7 6.015 1.873 2.166 1.00 0.00 O ATOM 101 CB THR A 7 7.560 4.706 1.582 1.00 0.00 C ATOM 102 OG1 THR A 7 6.951 5.851 2.202 1.00 0.00 O ATOM 103 CG2 THR A 7 8.574 5.176 0.559 1.00 0.00 C ATOM 0 H THR A 7 5.745 5.703 0.239 1.00 0.00 H new ATOM 0 HA THR A 7 6.963 3.152 0.236 1.00 0.00 H new ATOM 0 HB THR A 7 8.064 4.097 2.333 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.641 6.391 2.642 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.341 5.771 1.054 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.037 4.312 0.082 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.075 5.783 -0.196 1.00 0.00 H new ATOM 111 N GLU A 8 4.593 3.610 2.419 1.00 0.00 N ATOM 112 CA GLU A 8 3.700 2.933 3.359 1.00 0.00 C ATOM 113 C GLU A 8 2.978 1.804 2.651 1.00 0.00 C ATOM 114 O GLU A 8 2.912 0.666 3.134 1.00 0.00 O ATOM 115 CB GLU A 8 2.668 3.917 3.889 1.00 0.00 C ATOM 116 CG GLU A 8 3.263 5.101 4.604 1.00 0.00 C ATOM 117 CD GLU A 8 4.039 4.697 5.832 1.00 0.00 C ATOM 118 OE1 GLU A 8 3.415 4.415 6.890 1.00 0.00 O ATOM 119 OE2 GLU A 8 5.278 4.670 5.783 1.00 0.00 O ATOM 0 H GLU A 8 4.308 4.563 2.195 1.00 0.00 H new ATOM 0 HA GLU A 8 4.291 2.537 4.185 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.061 4.275 3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.998 3.393 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.921 5.641 3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.466 5.788 4.890 1.00 0.00 H new ATOM 126 N TYR A 9 2.469 2.122 1.490 1.00 0.00 N ATOM 127 CA TYR A 9 1.752 1.184 0.668 1.00 0.00 C ATOM 128 C TYR A 9 2.688 0.089 0.142 1.00 0.00 C ATOM 129 O TYR A 9 2.316 -1.090 0.091 1.00 0.00 O ATOM 130 CB TYR A 9 1.030 1.957 -0.445 1.00 0.00 C ATOM 131 CG TYR A 9 0.968 1.281 -1.781 1.00 0.00 C ATOM 132 CD1 TYR A 9 0.083 0.251 -2.043 1.00 0.00 C ATOM 133 CD2 TYR A 9 1.810 1.694 -2.787 1.00 0.00 C ATOM 134 CE1 TYR A 9 0.050 -0.346 -3.283 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.781 1.116 -4.020 1.00 0.00 C ATOM 136 CZ TYR A 9 0.898 0.093 -4.271 1.00 0.00 C ATOM 137 OH TYR A 9 0.877 -0.508 -5.509 1.00 0.00 O ATOM 0 H TYR A 9 2.542 3.054 1.083 1.00 0.00 H new ATOM 0 HA TYR A 9 0.997 0.662 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.011 2.161 -0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.524 2.921 -0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.588 -0.088 -1.268 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.510 2.494 -2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.639 -1.155 -3.478 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.448 1.460 -4.796 1.00 0.00 H new ATOM 0 HH TYR A 9 0.073 -0.229 -5.995 1.00 0.00 H new ATOM 147 N GLU A 10 3.890 0.486 -0.218 1.00 0.00 N ATOM 148 CA GLU A 10 4.924 -0.419 -0.682 1.00 0.00 C ATOM 149 C GLU A 10 5.253 -1.407 0.427 1.00 0.00 C ATOM 150 O GLU A 10 5.341 -2.619 0.191 1.00 0.00 O ATOM 151 CB GLU A 10 6.166 0.384 -1.030 1.00 0.00 C ATOM 152 CG GLU A 10 7.282 -0.417 -1.637 1.00 0.00 C ATOM 153 CD GLU A 10 8.531 0.394 -1.758 1.00 0.00 C ATOM 154 OE1 GLU A 10 9.350 0.374 -0.813 1.00 0.00 O ATOM 155 OE2 GLU A 10 8.711 1.087 -2.781 1.00 0.00 O ATOM 0 H GLU A 10 4.183 1.463 -0.197 1.00 0.00 H new ATOM 0 HA GLU A 10 4.579 -0.960 -1.563 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.887 1.177 -1.724 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.535 0.868 -0.125 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.476 -1.297 -1.024 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.982 -0.775 -2.622 1.00 0.00 H new ATOM 162 N ALA A 11 5.394 -0.871 1.641 1.00 0.00 N ATOM 163 CA ALA A 11 5.670 -1.662 2.828 1.00 0.00 C ATOM 164 C ALA A 11 4.574 -2.673 3.036 1.00 0.00 C ATOM 165 O ALA A 11 4.837 -3.825 3.298 1.00 0.00 O ATOM 166 CB ALA A 11 5.784 -0.769 4.050 1.00 0.00 C ATOM 0 H ALA A 11 5.318 0.130 1.823 1.00 0.00 H new ATOM 0 HA ALA A 11 6.618 -2.181 2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.991 -1.380 4.929 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.595 -0.055 3.905 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.848 -0.230 4.195 1.00 0.00 H new ATOM 172 N CYS A 12 3.346 -2.227 2.868 1.00 0.00 N ATOM 173 CA CYS A 12 2.174 -3.073 2.998 1.00 0.00 C ATOM 174 C CYS A 12 2.245 -4.272 2.034 1.00 0.00 C ATOM 175 O CYS A 12 1.909 -5.402 2.405 1.00 0.00 O ATOM 176 CB CYS A 12 0.910 -2.246 2.743 1.00 0.00 C ATOM 177 SG CYS A 12 -0.648 -3.178 2.831 1.00 0.00 S ATOM 0 H CYS A 12 3.130 -1.258 2.635 1.00 0.00 H new ATOM 0 HA CYS A 12 2.141 -3.469 4.013 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.872 -1.435 3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.987 -1.788 1.757 1.00 0.00 H new ATOM 182 N ARG A 13 2.737 -4.034 0.820 1.00 0.00 N ATOM 183 CA ARG A 13 2.838 -5.088 -0.182 1.00 0.00 C ATOM 184 C ARG A 13 3.891 -6.116 0.230 1.00 0.00 C ATOM 185 O ARG A 13 3.589 -7.305 0.358 1.00 0.00 O ATOM 186 CB ARG A 13 3.191 -4.520 -1.567 1.00 0.00 C ATOM 187 CG ARG A 13 2.229 -3.465 -2.097 1.00 0.00 C ATOM 188 CD ARG A 13 2.607 -3.013 -3.508 1.00 0.00 C ATOM 189 NE ARG A 13 4.004 -2.548 -3.601 1.00 0.00 N ATOM 190 CZ ARG A 13 4.494 -1.727 -4.551 1.00 0.00 C ATOM 191 NH1 ARG A 13 3.685 -1.172 -5.459 1.00 0.00 N ATOM 192 NH2 ARG A 13 5.798 -1.472 -4.588 1.00 0.00 N ATOM 0 H ARG A 13 3.071 -3.122 0.509 1.00 0.00 H new ATOM 0 HA ARG A 13 1.863 -5.570 -0.247 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.191 -4.088 -1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.232 -5.343 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.216 -3.867 -2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.227 -2.605 -1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.456 -3.839 -4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.939 -2.210 -3.819 1.00 0.00 H new ATOM 0 HE ARG A 13 4.654 -2.875 -2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.684 -1.368 -5.438 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.068 -0.552 -6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.420 -1.897 -3.900 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.176 -0.852 -5.304 1.00 0.00 H new ATOM 206 N VAL A 14 5.107 -5.641 0.492 1.00 0.00 N ATOM 207 CA VAL A 14 6.228 -6.521 0.839 1.00 0.00 C ATOM 208 C VAL A 14 5.975 -7.251 2.167 1.00 0.00 C ATOM 209 O VAL A 14 6.277 -8.441 2.318 1.00 0.00 O ATOM 210 CB VAL A 14 7.589 -5.746 0.864 1.00 0.00 C ATOM 211 CG1 VAL A 14 7.651 -4.669 1.936 1.00 0.00 C ATOM 212 CG2 VAL A 14 8.779 -6.684 0.951 1.00 0.00 C ATOM 0 H VAL A 14 5.344 -4.649 0.471 1.00 0.00 H new ATOM 0 HA VAL A 14 6.301 -7.275 0.055 1.00 0.00 H new ATOM 0 HB VAL A 14 7.645 -5.227 -0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.620 -4.172 1.897 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.861 -3.938 1.763 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.516 -5.124 2.917 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.701 -6.102 0.966 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.709 -7.276 1.863 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.783 -7.348 0.087 1.00 0.00 H new ATOM 222 N ARG A 15 5.389 -6.543 3.096 1.00 0.00 N ATOM 223 CA ARG A 15 5.038 -7.096 4.395 1.00 0.00 C ATOM 224 C ARG A 15 4.048 -8.234 4.242 1.00 0.00 C ATOM 225 O ARG A 15 4.217 -9.289 4.840 1.00 0.00 O ATOM 226 CB ARG A 15 4.497 -6.006 5.319 1.00 0.00 C ATOM 227 CG ARG A 15 4.094 -6.464 6.707 1.00 0.00 C ATOM 228 CD ARG A 15 3.744 -5.269 7.572 1.00 0.00 C ATOM 229 NE ARG A 15 4.911 -4.388 7.772 1.00 0.00 N ATOM 230 CZ ARG A 15 4.863 -3.091 8.116 1.00 0.00 C ATOM 231 NH1 ARG A 15 3.696 -2.455 8.200 1.00 0.00 N ATOM 232 NH2 ARG A 15 5.991 -2.435 8.350 1.00 0.00 N ATOM 0 H ARG A 15 5.137 -5.561 2.981 1.00 0.00 H new ATOM 0 HA ARG A 15 5.941 -7.500 4.854 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.255 -5.229 5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.631 -5.547 4.842 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.239 -7.138 6.642 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.909 -7.026 7.163 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.936 -4.705 7.106 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.376 -5.613 8.539 1.00 0.00 H new ATOM 0 HE ARG A 15 5.834 -4.800 7.637 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.828 -2.953 8.002 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.670 -1.470 8.462 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.887 -2.916 8.268 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.963 -1.450 8.612 1.00 0.00 H new ATOM 246 N CYS A 16 3.059 -8.051 3.406 1.00 0.00 N ATOM 247 CA CYS A 16 2.080 -9.087 3.192 1.00 0.00 C ATOM 248 C CYS A 16 2.612 -10.229 2.324 1.00 0.00 C ATOM 249 O CYS A 16 2.073 -11.319 2.340 1.00 0.00 O ATOM 250 CB CYS A 16 0.758 -8.518 2.703 1.00 0.00 C ATOM 251 SG CYS A 16 -0.053 -7.463 3.961 1.00 0.00 S ATOM 0 H CYS A 16 2.910 -7.200 2.865 1.00 0.00 H new ATOM 0 HA CYS A 16 1.874 -9.541 4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.929 -7.935 1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.090 -9.336 2.433 1.00 0.00 H new ATOM 256 N GLN A 17 3.690 -9.995 1.605 1.00 0.00 N ATOM 257 CA GLN A 17 4.346 -11.070 0.866 1.00 0.00 C ATOM 258 C GLN A 17 5.012 -12.028 1.859 1.00 0.00 C ATOM 259 O GLN A 17 5.030 -13.245 1.669 1.00 0.00 O ATOM 260 CB GLN A 17 5.380 -10.503 -0.131 1.00 0.00 C ATOM 261 CG GLN A 17 6.244 -11.564 -0.828 1.00 0.00 C ATOM 262 CD GLN A 17 5.456 -12.595 -1.635 1.00 0.00 C ATOM 263 OE1 GLN A 17 5.865 -13.750 -1.751 1.00 0.00 O ATOM 264 NE2 GLN A 17 4.357 -12.196 -2.215 1.00 0.00 N ATOM 0 H GLN A 17 4.133 -9.081 1.512 1.00 0.00 H new ATOM 0 HA GLN A 17 3.600 -11.614 0.287 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.854 -9.925 -0.891 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.035 -9.811 0.399 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.947 -11.062 -1.493 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.834 -12.086 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.041 -11.233 -2.102 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.814 -12.847 -2.781 1.00 0.00 H new ATOM 273 N VAL A 18 5.525 -11.472 2.930 1.00 0.00 N ATOM 274 CA VAL A 18 6.188 -12.253 3.948 1.00 0.00 C ATOM 275 C VAL A 18 5.192 -12.786 4.988 1.00 0.00 C ATOM 276 O VAL A 18 5.092 -13.992 5.197 1.00 0.00 O ATOM 277 CB VAL A 18 7.302 -11.433 4.649 1.00 0.00 C ATOM 278 CG1 VAL A 18 8.016 -12.263 5.706 1.00 0.00 C ATOM 279 CG2 VAL A 18 8.298 -10.913 3.627 1.00 0.00 C ATOM 0 H VAL A 18 5.495 -10.470 3.121 1.00 0.00 H new ATOM 0 HA VAL A 18 6.647 -13.105 3.447 1.00 0.00 H new ATOM 0 HB VAL A 18 6.831 -10.586 5.147 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.791 -11.660 6.179 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.298 -12.588 6.459 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.471 -13.136 5.237 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.074 -10.339 4.134 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.753 -11.753 3.102 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.783 -10.273 2.910 1.00 0.00 H new ATOM 289 N ALA A 19 4.438 -11.890 5.600 1.00 0.00 N ATOM 290 CA ALA A 19 3.533 -12.246 6.686 1.00 0.00 C ATOM 291 C ALA A 19 2.307 -13.020 6.213 1.00 0.00 C ATOM 292 O ALA A 19 1.888 -13.985 6.861 1.00 0.00 O ATOM 293 CB ALA A 19 3.117 -11.007 7.462 1.00 0.00 C ATOM 0 H ALA A 19 4.433 -10.898 5.362 1.00 0.00 H new ATOM 0 HA ALA A 19 4.086 -12.914 7.346 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.442 -11.293 8.268 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.001 -10.527 7.882 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.610 -10.312 6.793 1.00 0.00 H new ATOM 299 N GLU A 20 1.738 -12.616 5.101 1.00 0.00 N ATOM 300 CA GLU A 20 0.546 -13.269 4.600 1.00 0.00 C ATOM 301 C GLU A 20 0.932 -14.391 3.656 1.00 0.00 C ATOM 302 O GLU A 20 0.489 -15.528 3.819 1.00 0.00 O ATOM 303 CB GLU A 20 -0.363 -12.269 3.875 1.00 0.00 C ATOM 304 CG GLU A 20 -0.813 -11.081 4.715 1.00 0.00 C ATOM 305 CD GLU A 20 -1.630 -11.483 5.904 1.00 0.00 C ATOM 306 OE1 GLU A 20 -1.098 -11.511 7.024 1.00 0.00 O ATOM 307 OE2 GLU A 20 -2.822 -11.792 5.745 1.00 0.00 O ATOM 0 H GLU A 20 2.077 -11.843 4.528 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.002 -13.680 5.448 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.162 -11.895 2.996 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.247 -12.797 3.518 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.064 -10.529 5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.396 -10.403 4.092 1.00 0.00 H new ATOM 314 N HIS A 21 1.739 -14.039 2.648 1.00 0.00 N ATOM 315 CA HIS A 21 2.261 -14.951 1.604 1.00 0.00 C ATOM 316 C HIS A 21 1.171 -15.366 0.605 1.00 0.00 C ATOM 317 O HIS A 21 1.388 -15.318 -0.611 1.00 0.00 O ATOM 318 CB HIS A 21 3.003 -16.181 2.199 1.00 0.00 C ATOM 319 CG HIS A 21 3.625 -17.099 1.169 1.00 0.00 C ATOM 320 ND1 HIS A 21 4.839 -16.862 0.557 1.00 0.00 N ATOM 321 CD2 HIS A 21 3.178 -18.269 0.655 1.00 0.00 C ATOM 322 CE1 HIS A 21 5.088 -17.860 -0.285 1.00 0.00 C ATOM 323 NE2 HIS A 21 4.109 -18.751 -0.268 1.00 0.00 N ATOM 0 H HIS A 21 2.062 -13.079 2.526 1.00 0.00 H new ATOM 0 HA HIS A 21 3.006 -14.383 1.047 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.785 -15.827 2.871 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.300 -16.756 2.802 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.249 -18.753 0.917 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.972 -17.934 -0.901 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.047 -19.610 -0.815 1.00 0.00 H new ATOM 331 N GLY A 22 0.025 -15.764 1.128 1.00 0.00 N ATOM 332 CA GLY A 22 -1.106 -16.150 0.325 1.00 0.00 C ATOM 333 C GLY A 22 -1.547 -15.051 -0.602 1.00 0.00 C ATOM 334 O GLY A 22 -1.650 -13.887 -0.188 1.00 0.00 O ATOM 0 H GLY A 22 -0.141 -15.827 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.850 -17.034 -0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.934 -16.427 0.977 1.00 0.00 H new ATOM 338 N VAL A 23 -1.824 -15.426 -1.836 1.00 0.00 N ATOM 339 CA VAL A 23 -2.170 -14.497 -2.903 1.00 0.00 C ATOM 340 C VAL A 23 -3.369 -13.627 -2.526 1.00 0.00 C ATOM 341 O VAL A 23 -3.320 -12.412 -2.668 1.00 0.00 O ATOM 342 CB VAL A 23 -2.470 -15.251 -4.231 1.00 0.00 C ATOM 343 CG1 VAL A 23 -2.758 -14.281 -5.368 1.00 0.00 C ATOM 344 CG2 VAL A 23 -1.315 -16.173 -4.601 1.00 0.00 C ATOM 0 H VAL A 23 -1.816 -16.401 -2.134 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.305 -13.850 -3.050 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.362 -15.856 -4.071 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.963 -14.841 -6.281 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.624 -13.670 -5.114 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.893 -13.637 -5.524 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.546 -16.690 -5.532 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.406 -15.585 -4.728 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.165 -16.905 -3.807 1.00 0.00 H new ATOM 354 N GLU A 24 -4.408 -14.253 -2.000 1.00 0.00 N ATOM 355 CA GLU A 24 -5.626 -13.566 -1.633 1.00 0.00 C ATOM 356 C GLU A 24 -5.374 -12.599 -0.468 1.00 0.00 C ATOM 357 O GLU A 24 -5.853 -11.460 -0.471 1.00 0.00 O ATOM 358 CB GLU A 24 -6.679 -14.588 -1.233 1.00 0.00 C ATOM 359 CG GLU A 24 -8.062 -14.011 -1.066 1.00 0.00 C ATOM 360 CD GLU A 24 -8.658 -13.564 -2.378 1.00 0.00 C ATOM 361 OE1 GLU A 24 -8.469 -12.400 -2.782 1.00 0.00 O ATOM 362 OE2 GLU A 24 -9.328 -14.375 -3.039 1.00 0.00 O ATOM 0 H GLU A 24 -4.427 -15.256 -1.816 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.976 -12.990 -2.489 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.713 -15.374 -1.988 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.377 -15.058 -0.297 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.712 -14.758 -0.610 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.020 -13.164 -0.381 1.00 0.00 H new ATOM 369 N ARG A 25 -4.600 -13.045 0.509 1.00 0.00 N ATOM 370 CA ARG A 25 -4.299 -12.223 1.680 1.00 0.00 C ATOM 371 C ARG A 25 -3.405 -11.054 1.308 1.00 0.00 C ATOM 372 O ARG A 25 -3.591 -9.934 1.797 1.00 0.00 O ATOM 373 CB ARG A 25 -3.682 -13.065 2.798 1.00 0.00 C ATOM 374 CG ARG A 25 -4.624 -14.109 3.369 1.00 0.00 C ATOM 375 CD ARG A 25 -5.807 -13.476 4.073 1.00 0.00 C ATOM 376 NE ARG A 25 -6.810 -14.475 4.445 1.00 0.00 N ATOM 377 CZ ARG A 25 -8.067 -14.197 4.816 1.00 0.00 C ATOM 378 NH1 ARG A 25 -8.443 -12.939 5.038 1.00 0.00 N ATOM 379 NH2 ARG A 25 -8.935 -15.185 5.002 1.00 0.00 N ATOM 0 H ARG A 25 -4.168 -13.969 0.518 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.237 -11.814 2.056 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.791 -13.563 2.416 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.357 -12.404 3.601 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.981 -14.754 2.566 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.081 -14.744 4.070 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.463 -12.955 4.966 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.261 -12.728 3.422 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.531 -15.456 4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.772 -12.179 4.926 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.402 -12.736 5.320 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.644 -16.153 4.862 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.893 -14.976 5.284 1.00 0.00 H new ATOM 393 N GLN A 26 -2.465 -11.301 0.415 1.00 0.00 N ATOM 394 CA GLN A 26 -1.602 -10.251 -0.075 1.00 0.00 C ATOM 395 C GLN A 26 -2.431 -9.271 -0.902 1.00 0.00 C ATOM 396 O GLN A 26 -2.271 -8.063 -0.775 1.00 0.00 O ATOM 397 CB GLN A 26 -0.462 -10.825 -0.910 1.00 0.00 C ATOM 398 CG GLN A 26 0.564 -9.785 -1.341 1.00 0.00 C ATOM 399 CD GLN A 26 1.655 -10.348 -2.227 1.00 0.00 C ATOM 400 OE1 GLN A 26 2.792 -9.883 -2.194 1.00 0.00 O ATOM 401 NE2 GLN A 26 1.321 -11.303 -3.060 1.00 0.00 N ATOM 0 H GLN A 26 -2.282 -12.222 0.016 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.158 -9.729 0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.041 -11.603 -0.336 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.878 -11.302 -1.797 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.054 -8.981 -1.871 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.018 -9.344 -0.454 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.368 -11.668 -3.062 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.014 -11.682 -3.706 1.00 0.00 H new ATOM 410 N ARG A 27 -3.347 -9.816 -1.707 1.00 0.00 N ATOM 411 CA ARG A 27 -4.273 -9.034 -2.535 1.00 0.00 C ATOM 412 C ARG A 27 -5.106 -8.106 -1.663 1.00 0.00 C ATOM 413 O ARG A 27 -5.374 -6.980 -2.034 1.00 0.00 O ATOM 414 CB ARG A 27 -5.189 -9.975 -3.323 1.00 0.00 C ATOM 415 CG ARG A 27 -6.220 -9.286 -4.204 1.00 0.00 C ATOM 416 CD ARG A 27 -7.068 -10.312 -4.931 1.00 0.00 C ATOM 417 NE ARG A 27 -6.259 -11.163 -5.817 1.00 0.00 N ATOM 418 CZ ARG A 27 -6.415 -12.482 -5.974 1.00 0.00 C ATOM 419 NH1 ARG A 27 -7.243 -13.167 -5.189 1.00 0.00 N ATOM 420 NH2 ARG A 27 -5.702 -13.123 -6.883 1.00 0.00 N ATOM 0 H ARG A 27 -3.469 -10.824 -1.804 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.695 -8.430 -3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.571 -10.618 -3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.711 -10.623 -2.619 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.857 -8.645 -3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.718 -8.643 -4.927 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.587 -10.936 -4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.833 -9.802 -5.517 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.520 -10.711 -6.355 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.767 -12.686 -4.458 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.353 -14.173 -5.319 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.036 -12.612 -7.462 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.818 -14.129 -7.006 1.00 0.00 H new ATOM 434 N ARG A 28 -5.487 -8.600 -0.497 1.00 0.00 N ATOM 435 CA ARG A 28 -6.232 -7.825 0.485 1.00 0.00 C ATOM 436 C ARG A 28 -5.429 -6.581 0.877 1.00 0.00 C ATOM 437 O ARG A 28 -5.943 -5.456 0.842 1.00 0.00 O ATOM 438 CB ARG A 28 -6.530 -8.711 1.709 1.00 0.00 C ATOM 439 CG ARG A 28 -7.128 -7.999 2.911 1.00 0.00 C ATOM 440 CD ARG A 28 -8.470 -7.352 2.623 1.00 0.00 C ATOM 441 NE ARG A 28 -8.978 -6.667 3.816 1.00 0.00 N ATOM 442 CZ ARG A 28 -10.002 -5.814 3.850 1.00 0.00 C ATOM 443 NH1 ARG A 28 -10.701 -5.552 2.746 1.00 0.00 N ATOM 444 NH2 ARG A 28 -10.318 -5.208 4.991 1.00 0.00 N ATOM 0 H ARG A 28 -5.288 -9.556 -0.202 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.180 -7.493 0.062 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.213 -9.503 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.603 -9.192 2.020 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.245 -8.713 3.726 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.431 -7.235 3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.369 -6.640 1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.184 -8.110 2.300 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.505 -6.861 4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.454 -6.005 1.866 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.483 -4.898 2.781 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.778 -5.397 5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.101 -4.555 5.022 1.00 0.00 H new ATOM 458 N CYS A 29 -4.169 -6.789 1.191 1.00 0.00 N ATOM 459 CA CYS A 29 -3.274 -5.705 1.534 1.00 0.00 C ATOM 460 C CYS A 29 -3.087 -4.774 0.336 1.00 0.00 C ATOM 461 O CYS A 29 -3.224 -3.554 0.451 1.00 0.00 O ATOM 462 CB CYS A 29 -1.930 -6.269 1.957 1.00 0.00 C ATOM 463 SG CYS A 29 -1.989 -7.395 3.380 1.00 0.00 S ATOM 0 H CYS A 29 -3.736 -7.712 1.216 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.706 -5.137 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.492 -6.798 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.263 -5.440 2.195 1.00 0.00 H new ATOM 468 N GLN A 30 -2.828 -5.368 -0.820 1.00 0.00 N ATOM 469 CA GLN A 30 -2.598 -4.641 -2.063 1.00 0.00 C ATOM 470 C GLN A 30 -3.816 -3.823 -2.487 1.00 0.00 C ATOM 471 O GLN A 30 -3.681 -2.849 -3.192 1.00 0.00 O ATOM 472 CB GLN A 30 -2.204 -5.609 -3.178 1.00 0.00 C ATOM 473 CG GLN A 30 -0.863 -6.293 -2.964 1.00 0.00 C ATOM 474 CD GLN A 30 -0.609 -7.409 -3.959 1.00 0.00 C ATOM 475 OE1 GLN A 30 -1.543 -8.074 -4.430 1.00 0.00 O ATOM 476 NE2 GLN A 30 0.634 -7.632 -4.288 1.00 0.00 N ATOM 0 H GLN A 30 -2.771 -6.381 -0.924 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.781 -3.943 -1.882 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.977 -6.371 -3.272 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.176 -5.066 -4.122 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.066 -5.554 -3.043 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.824 -6.698 -1.953 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.379 -7.066 -3.881 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.861 -8.372 -4.952 1.00 0.00 H new ATOM 485 N GLN A 31 -4.985 -4.233 -2.068 1.00 0.00 N ATOM 486 CA GLN A 31 -6.201 -3.525 -2.392 1.00 0.00 C ATOM 487 C GLN A 31 -6.428 -2.357 -1.423 1.00 0.00 C ATOM 488 O GLN A 31 -6.526 -1.197 -1.839 1.00 0.00 O ATOM 489 CB GLN A 31 -7.392 -4.505 -2.382 1.00 0.00 C ATOM 490 CG GLN A 31 -8.754 -3.890 -2.696 1.00 0.00 C ATOM 491 CD GLN A 31 -8.790 -3.164 -4.021 1.00 0.00 C ATOM 492 OE1 GLN A 31 -8.531 -1.975 -4.088 1.00 0.00 O ATOM 493 NE2 GLN A 31 -9.113 -3.860 -5.073 1.00 0.00 N ATOM 0 H GLN A 31 -5.123 -5.065 -1.494 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.111 -3.102 -3.393 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.195 -5.296 -3.106 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.444 -4.976 -1.401 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.508 -4.677 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.023 -3.195 -1.901 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.324 -4.854 -4.982 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.155 -3.411 -5.988 1.00 0.00 H new ATOM 502 N VAL A 32 -6.455 -2.652 -0.135 1.00 0.00 N ATOM 503 CA VAL A 32 -6.765 -1.639 0.878 1.00 0.00 C ATOM 504 C VAL A 32 -5.660 -0.579 0.997 1.00 0.00 C ATOM 505 O VAL A 32 -5.940 0.629 1.079 1.00 0.00 O ATOM 506 CB VAL A 32 -7.050 -2.277 2.264 1.00 0.00 C ATOM 507 CG1 VAL A 32 -7.448 -1.220 3.290 1.00 0.00 C ATOM 508 CG2 VAL A 32 -8.139 -3.321 2.145 1.00 0.00 C ATOM 0 H VAL A 32 -6.267 -3.581 0.241 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.672 -1.139 0.539 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.132 -2.754 2.609 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.641 -1.699 4.250 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.639 -0.498 3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.349 -0.707 2.953 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.330 -3.761 3.124 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.051 -2.854 1.773 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.822 -4.100 1.452 1.00 0.00 H new ATOM 518 N CYS A 33 -4.416 -1.008 0.963 1.00 0.00 N ATOM 519 CA CYS A 33 -3.305 -0.079 1.084 1.00 0.00 C ATOM 520 C CYS A 33 -3.165 0.783 -0.172 1.00 0.00 C ATOM 521 O CYS A 33 -2.753 1.943 -0.095 1.00 0.00 O ATOM 522 CB CYS A 33 -1.999 -0.815 1.419 1.00 0.00 C ATOM 523 SG CYS A 33 -2.072 -1.745 2.999 1.00 0.00 S ATOM 0 H CYS A 33 -4.147 -1.986 0.854 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.520 0.593 1.915 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.762 -1.506 0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.185 -0.091 1.469 1.00 0.00 H new ATOM 528 N GLU A 34 -3.572 0.246 -1.318 1.00 0.00 N ATOM 529 CA GLU A 34 -3.480 0.993 -2.557 1.00 0.00 C ATOM 530 C GLU A 34 -4.655 1.947 -2.678 1.00 0.00 C ATOM 531 O GLU A 34 -4.546 2.993 -3.295 1.00 0.00 O ATOM 532 CB GLU A 34 -3.377 0.061 -3.759 1.00 0.00 C ATOM 533 CG GLU A 34 -3.118 0.755 -5.081 1.00 0.00 C ATOM 534 CD GLU A 34 -2.779 -0.216 -6.175 1.00 0.00 C ATOM 535 OE1 GLU A 34 -1.586 -0.355 -6.507 1.00 0.00 O ATOM 536 OE2 GLU A 34 -3.690 -0.863 -6.724 1.00 0.00 O ATOM 0 H GLU A 34 -3.963 -0.692 -1.410 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.565 1.585 -2.541 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.576 -0.656 -3.578 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.302 -0.509 -3.839 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.000 1.329 -5.367 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.300 1.466 -4.962 1.00 0.00 H new ATOM 543 N LYS A 35 -5.770 1.598 -2.051 1.00 0.00 N ATOM 544 CA LYS A 35 -6.924 2.477 -2.010 1.00 0.00 C ATOM 545 C LYS A 35 -6.554 3.766 -1.278 1.00 0.00 C ATOM 546 O LYS A 35 -6.866 4.872 -1.738 1.00 0.00 O ATOM 547 CB LYS A 35 -8.112 1.786 -1.325 1.00 0.00 C ATOM 548 CG LYS A 35 -9.335 2.682 -1.163 1.00 0.00 C ATOM 549 CD LYS A 35 -10.498 1.966 -0.489 1.00 0.00 C ATOM 550 CE LYS A 35 -11.097 0.875 -1.367 1.00 0.00 C ATOM 551 NZ LYS A 35 -11.620 1.420 -2.636 1.00 0.00 N ATOM 0 H LYS A 35 -5.897 0.711 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.224 2.718 -3.030 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.392 0.906 -1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.798 1.434 -0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.063 3.559 -0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -9.652 3.040 -2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.156 1.527 0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.271 2.692 -0.238 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.338 0.122 -1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.901 0.374 -0.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.263 0.729 -3.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.137 2.303 -2.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.829 1.613 -3.283 1.00 0.00 H new ATOM 565 N ARG A 36 -5.845 3.607 -0.168 1.00 0.00 N ATOM 566 CA ARG A 36 -5.374 4.732 0.617 1.00 0.00 C ATOM 567 C ARG A 36 -4.270 5.496 -0.105 1.00 0.00 C ATOM 568 O ARG A 36 -4.172 6.721 0.010 1.00 0.00 O ATOM 569 CB ARG A 36 -4.966 4.284 2.012 1.00 0.00 C ATOM 570 CG ARG A 36 -6.166 3.986 2.898 1.00 0.00 C ATOM 571 CD ARG A 36 -5.761 3.411 4.237 1.00 0.00 C ATOM 572 NE ARG A 36 -5.328 2.013 4.138 1.00 0.00 N ATOM 573 CZ ARG A 36 -4.173 1.520 4.598 1.00 0.00 C ATOM 574 NH1 ARG A 36 -3.190 2.331 4.988 1.00 0.00 N ATOM 575 NH2 ARG A 36 -3.992 0.213 4.639 1.00 0.00 N ATOM 0 H ARG A 36 -5.583 2.696 0.209 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.199 5.435 0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.343 3.393 1.937 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.358 5.060 2.477 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.735 4.902 3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.826 3.284 2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.953 4.010 4.657 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.601 3.480 4.928 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.963 1.360 3.678 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.313 3.342 4.938 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.315 1.940 5.337 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.731 -0.414 4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.113 -0.169 4.989 1.00 0.00 H new ATOM 589 N LEU A 37 -3.462 4.772 -0.867 1.00 0.00 N ATOM 590 CA LEU A 37 -2.453 5.383 -1.725 1.00 0.00 C ATOM 591 C LEU A 37 -3.152 6.299 -2.728 1.00 0.00 C ATOM 592 O LEU A 37 -2.854 7.497 -2.821 1.00 0.00 O ATOM 593 CB LEU A 37 -1.707 4.291 -2.512 1.00 0.00 C ATOM 594 CG LEU A 37 -0.639 4.769 -3.495 1.00 0.00 C ATOM 595 CD1 LEU A 37 0.589 5.280 -2.780 1.00 0.00 C ATOM 596 CD2 LEU A 37 -0.304 3.694 -4.500 1.00 0.00 C ATOM 0 H LEU A 37 -3.485 3.753 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.749 5.944 -1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.235 3.617 -1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.442 3.706 -3.065 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.052 5.612 -4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.325 5.611 -3.513 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.314 6.117 -2.138 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.015 4.482 -2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.458 4.062 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.072 2.813 -3.979 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.200 3.429 -5.061 1.00 0.00 H new ATOM 608 N ARG A 38 -4.123 5.714 -3.419 1.00 0.00 N ATOM 609 CA ARG A 38 -4.888 6.340 -4.479 1.00 0.00 C ATOM 610 C ARG A 38 -5.563 7.635 -3.994 1.00 0.00 C ATOM 611 O ARG A 38 -5.519 8.657 -4.673 1.00 0.00 O ATOM 612 CB ARG A 38 -5.946 5.348 -4.980 1.00 0.00 C ATOM 613 CG ARG A 38 -6.616 5.723 -6.290 1.00 0.00 C ATOM 614 CD ARG A 38 -5.651 5.578 -7.455 1.00 0.00 C ATOM 615 NE ARG A 38 -5.211 4.178 -7.638 1.00 0.00 N ATOM 616 CZ ARG A 38 -3.971 3.783 -7.989 1.00 0.00 C ATOM 617 NH1 ARG A 38 -2.958 4.652 -8.010 1.00 0.00 N ATOM 618 NH2 ARG A 38 -3.747 2.503 -8.263 1.00 0.00 N ATOM 0 H ARG A 38 -4.407 4.750 -3.245 1.00 0.00 H new ATOM 0 HA ARG A 38 -4.211 6.607 -5.291 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.478 4.371 -5.097 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -6.715 5.244 -4.214 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -7.486 5.087 -6.453 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -6.977 6.750 -6.237 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.130 5.930 -8.369 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.781 6.213 -7.286 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.906 3.448 -7.485 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.118 5.628 -7.759 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.024 4.340 -8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.510 1.828 -8.207 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.812 2.195 -8.530 1.00 0.00 H new ATOM 632 N GLU A 39 -6.154 7.603 -2.815 1.00 0.00 N ATOM 633 CA GLU A 39 -6.837 8.782 -2.306 1.00 0.00 C ATOM 634 C GLU A 39 -5.876 9.858 -1.803 1.00 0.00 C ATOM 635 O GLU A 39 -6.202 11.054 -1.835 1.00 0.00 O ATOM 636 CB GLU A 39 -7.901 8.436 -1.268 1.00 0.00 C ATOM 637 CG GLU A 39 -7.411 7.603 -0.113 1.00 0.00 C ATOM 638 CD GLU A 39 -8.467 7.385 0.931 1.00 0.00 C ATOM 639 OE1 GLU A 39 -9.348 6.519 0.744 1.00 0.00 O ATOM 640 OE2 GLU A 39 -8.441 8.083 1.963 1.00 0.00 O ATOM 0 H GLU A 39 -6.177 6.790 -2.199 1.00 0.00 H new ATOM 0 HA GLU A 39 -7.357 9.214 -3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.321 9.362 -0.877 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.712 7.903 -1.764 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.069 6.637 -0.486 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.550 8.092 0.343 1.00 0.00 H new ATOM 647 N ARG A 40 -4.695 9.460 -1.352 1.00 0.00 N ATOM 648 CA ARG A 40 -3.715 10.436 -0.910 1.00 0.00 C ATOM 649 C ARG A 40 -3.052 11.123 -2.081 1.00 0.00 C ATOM 650 O ARG A 40 -2.878 12.341 -2.065 1.00 0.00 O ATOM 651 CB ARG A 40 -2.676 9.857 0.051 1.00 0.00 C ATOM 652 CG ARG A 40 -3.236 9.522 1.416 1.00 0.00 C ATOM 653 CD ARG A 40 -2.137 9.153 2.392 1.00 0.00 C ATOM 654 NE ARG A 40 -2.660 8.940 3.745 1.00 0.00 N ATOM 655 CZ ARG A 40 -2.079 9.372 4.877 1.00 0.00 C ATOM 656 NH1 ARG A 40 -0.968 10.093 4.823 1.00 0.00 N ATOM 657 NH2 ARG A 40 -2.625 9.088 6.056 1.00 0.00 N ATOM 0 H ARG A 40 -4.398 8.487 -1.284 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.271 11.184 -0.344 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.249 8.956 -0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.862 10.572 0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.794 10.375 1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.940 8.694 1.329 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.635 8.248 2.049 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.388 9.944 2.412 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.535 8.423 3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.552 10.321 3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.529 10.419 5.684 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.485 8.542 6.101 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.183 9.416 6.915 1.00 0.00 H new ATOM 671 N GLU A 41 -2.729 10.355 -3.117 1.00 0.00 N ATOM 672 CA GLU A 41 -2.107 10.910 -4.325 1.00 0.00 C ATOM 673 C GLU A 41 -3.121 11.742 -5.113 1.00 0.00 C ATOM 674 O GLU A 41 -2.750 12.625 -5.902 1.00 0.00 O ATOM 675 CB GLU A 41 -1.546 9.801 -5.228 1.00 0.00 C ATOM 676 CG GLU A 41 -2.605 8.826 -5.715 1.00 0.00 C ATOM 677 CD GLU A 41 -2.133 7.855 -6.756 1.00 0.00 C ATOM 678 OE1 GLU A 41 -0.913 7.734 -6.981 1.00 0.00 O ATOM 679 OE2 GLU A 41 -2.981 7.198 -7.386 1.00 0.00 O ATOM 0 H GLU A 41 -2.885 9.348 -3.149 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.282 11.546 -4.005 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.058 10.256 -6.090 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.780 9.251 -4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.984 8.266 -4.860 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.443 9.393 -6.120 1.00 0.00 H new