USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=2 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= 0.679 K(o=0.84,f=-3.5!) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.157 K(o=0.84,f=-2.2) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0468 X(o=-0.047,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 31 GLN : amide:sc= -0.0455 K(o=-0.046,f=-0.61) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 5 4.411 8.397 -2.215 1.00 0.00 N ATOM 60 CA PRO A 5 3.798 7.664 -1.110 1.00 0.00 C ATOM 61 C PRO A 5 3.633 6.186 -1.413 1.00 0.00 C ATOM 62 O PRO A 5 3.238 5.391 -0.554 1.00 0.00 O ATOM 63 CB PRO A 5 2.447 8.329 -0.988 1.00 0.00 C ATOM 64 CG PRO A 5 2.105 8.765 -2.362 1.00 0.00 C ATOM 65 CD PRO A 5 3.397 9.122 -3.022 1.00 0.00 C ATOM 0 HA PRO A 5 4.402 7.697 -0.203 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.701 7.637 -0.597 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.485 9.177 -0.304 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.597 7.970 -2.907 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.429 9.620 -2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.415 8.807 -4.065 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.570 10.198 -3.010 1.00 0.00 H new ATOM 73 N ARG A 6 3.969 5.826 -2.631 1.00 0.00 N ATOM 74 CA ARG A 6 3.888 4.452 -3.111 1.00 0.00 C ATOM 75 C ARG A 6 4.813 3.525 -2.323 1.00 0.00 C ATOM 76 O ARG A 6 4.622 2.325 -2.307 1.00 0.00 O ATOM 77 CB ARG A 6 4.205 4.385 -4.596 1.00 0.00 C ATOM 78 CG ARG A 6 5.586 4.865 -4.949 1.00 0.00 C ATOM 79 CD ARG A 6 5.852 4.808 -6.435 1.00 0.00 C ATOM 80 NE ARG A 6 7.235 5.195 -6.736 1.00 0.00 N ATOM 81 CZ ARG A 6 7.730 5.411 -7.961 1.00 0.00 C ATOM 82 NH1 ARG A 6 6.939 5.371 -9.025 1.00 0.00 N ATOM 83 NH2 ARG A 6 9.019 5.671 -8.113 1.00 0.00 N ATOM 0 H ARG A 6 4.312 6.484 -3.331 1.00 0.00 H new ATOM 0 HA ARG A 6 2.865 4.109 -2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.092 3.355 -4.935 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.474 4.982 -5.140 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.712 5.889 -4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.324 4.256 -4.427 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.664 3.799 -6.803 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.163 5.472 -6.957 1.00 0.00 H new ATOM 0 HE ARG A 6 7.872 5.309 -5.947 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.944 5.174 -8.914 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.325 5.537 -9.954 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.632 5.706 -7.298 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.400 5.836 -9.045 1.00 0.00 H new ATOM 97 N THR A 7 5.796 4.105 -1.663 1.00 0.00 N ATOM 98 CA THR A 7 6.718 3.359 -0.823 1.00 0.00 C ATOM 99 C THR A 7 5.953 2.636 0.327 1.00 0.00 C ATOM 100 O THR A 7 6.323 1.533 0.733 1.00 0.00 O ATOM 101 CB THR A 7 7.875 4.276 -0.276 1.00 0.00 C ATOM 102 OG1 THR A 7 8.858 3.499 0.433 1.00 0.00 O ATOM 103 CG2 THR A 7 7.344 5.381 0.639 1.00 0.00 C ATOM 0 H THR A 7 5.980 5.108 -1.693 1.00 0.00 H new ATOM 0 HA THR A 7 7.191 2.593 -1.438 1.00 0.00 H new ATOM 0 HB THR A 7 8.341 4.743 -1.144 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.567 4.090 0.762 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.175 5.990 0.994 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.645 6.008 0.085 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.832 4.933 1.491 1.00 0.00 H new ATOM 111 N GLU A 8 4.862 3.248 0.802 1.00 0.00 N ATOM 112 CA GLU A 8 4.015 2.645 1.830 1.00 0.00 C ATOM 113 C GLU A 8 3.245 1.489 1.216 1.00 0.00 C ATOM 114 O GLU A 8 3.200 0.373 1.752 1.00 0.00 O ATOM 115 CB GLU A 8 3.021 3.693 2.371 1.00 0.00 C ATOM 116 CG GLU A 8 1.959 3.121 3.303 1.00 0.00 C ATOM 117 CD GLU A 8 0.994 4.157 3.819 1.00 0.00 C ATOM 118 OE1 GLU A 8 -0.006 4.464 3.151 1.00 0.00 O ATOM 119 OE2 GLU A 8 1.191 4.661 4.931 1.00 0.00 O ATOM 0 H GLU A 8 4.546 4.165 0.487 1.00 0.00 H new ATOM 0 HA GLU A 8 4.636 2.286 2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.577 4.465 2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.527 4.178 1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.402 2.347 2.775 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.450 2.639 4.149 1.00 0.00 H new ATOM 126 N TYR A 9 2.704 1.775 0.063 1.00 0.00 N ATOM 127 CA TYR A 9 1.880 0.910 -0.707 1.00 0.00 C ATOM 128 C TYR A 9 2.622 -0.362 -1.126 1.00 0.00 C ATOM 129 O TYR A 9 2.119 -1.478 -0.937 1.00 0.00 O ATOM 130 CB TYR A 9 1.440 1.745 -1.903 1.00 0.00 C ATOM 131 CG TYR A 9 0.870 1.028 -3.073 1.00 0.00 C ATOM 132 CD1 TYR A 9 1.705 0.536 -4.041 1.00 0.00 C ATOM 133 CD2 TYR A 9 -0.476 0.899 -3.235 1.00 0.00 C ATOM 134 CE1 TYR A 9 1.216 -0.077 -5.160 1.00 0.00 C ATOM 135 CE2 TYR A 9 -0.997 0.283 -4.344 1.00 0.00 C ATOM 136 CZ TYR A 9 -0.146 -0.207 -5.312 1.00 0.00 C ATOM 137 OH TYR A 9 -0.664 -0.793 -6.450 1.00 0.00 O ATOM 0 H TYR A 9 2.842 2.681 -0.385 1.00 0.00 H new ATOM 0 HA TYR A 9 1.024 0.550 -0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.698 2.464 -1.556 1.00 0.00 H new ATOM 0 HB3 TYR A 9 2.301 2.318 -2.247 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.773 0.635 -3.917 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.143 1.287 -2.479 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.889 -0.455 -5.915 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.066 0.182 -4.458 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.642 -0.806 -6.395 1.00 0.00 H new ATOM 147 N GLU A 10 3.807 -0.189 -1.677 1.00 0.00 N ATOM 148 CA GLU A 10 4.588 -1.297 -2.167 1.00 0.00 C ATOM 149 C GLU A 10 5.062 -2.163 -1.009 1.00 0.00 C ATOM 150 O GLU A 10 4.976 -3.396 -1.067 1.00 0.00 O ATOM 151 CB GLU A 10 5.772 -0.796 -2.990 1.00 0.00 C ATOM 152 CG GLU A 10 6.448 -1.888 -3.790 1.00 0.00 C ATOM 153 CD GLU A 10 5.504 -2.517 -4.776 1.00 0.00 C ATOM 154 OE1 GLU A 10 5.452 -2.057 -5.937 1.00 0.00 O ATOM 155 OE2 GLU A 10 4.770 -3.461 -4.415 1.00 0.00 O ATOM 0 H GLU A 10 4.251 0.722 -1.795 1.00 0.00 H new ATOM 0 HA GLU A 10 3.958 -1.906 -2.816 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.429 -0.016 -3.670 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.502 -0.339 -2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.306 -1.474 -4.320 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.830 -2.652 -3.113 1.00 0.00 H new ATOM 162 N ALA A 11 5.504 -1.508 0.067 1.00 0.00 N ATOM 163 CA ALA A 11 5.963 -2.207 1.263 1.00 0.00 C ATOM 164 C ALA A 11 4.843 -3.049 1.836 1.00 0.00 C ATOM 165 O ALA A 11 5.061 -4.151 2.286 1.00 0.00 O ATOM 166 CB ALA A 11 6.464 -1.225 2.308 1.00 0.00 C ATOM 0 H ALA A 11 5.553 -0.491 0.132 1.00 0.00 H new ATOM 0 HA ALA A 11 6.791 -2.857 0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.800 -1.771 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.295 -0.650 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.657 -0.548 2.587 1.00 0.00 H new ATOM 172 N CYS A 12 3.639 -2.520 1.758 1.00 0.00 N ATOM 173 CA CYS A 12 2.438 -3.187 2.228 1.00 0.00 C ATOM 174 C CYS A 12 2.221 -4.513 1.484 1.00 0.00 C ATOM 175 O CYS A 12 1.865 -5.539 2.093 1.00 0.00 O ATOM 176 CB CYS A 12 1.247 -2.254 2.019 1.00 0.00 C ATOM 177 SG CYS A 12 -0.365 -2.891 2.559 1.00 0.00 S ATOM 0 H CYS A 12 3.463 -1.598 1.359 1.00 0.00 H new ATOM 0 HA CYS A 12 2.543 -3.419 3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.443 -1.322 2.549 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.183 -2.011 0.958 1.00 0.00 H new ATOM 182 N ARG A 13 2.493 -4.508 0.180 1.00 0.00 N ATOM 183 CA ARG A 13 2.310 -5.699 -0.631 1.00 0.00 C ATOM 184 C ARG A 13 3.369 -6.737 -0.317 1.00 0.00 C ATOM 185 O ARG A 13 3.081 -7.935 -0.260 1.00 0.00 O ATOM 186 CB ARG A 13 2.281 -5.380 -2.133 1.00 0.00 C ATOM 187 CG ARG A 13 1.138 -4.468 -2.535 1.00 0.00 C ATOM 188 CD ARG A 13 0.935 -4.414 -4.044 1.00 0.00 C ATOM 189 NE ARG A 13 2.043 -3.801 -4.799 1.00 0.00 N ATOM 190 CZ ARG A 13 1.917 -3.347 -6.054 1.00 0.00 C ATOM 191 NH1 ARG A 13 0.789 -3.562 -6.730 1.00 0.00 N ATOM 192 NH2 ARG A 13 2.920 -2.732 -6.647 1.00 0.00 N ATOM 0 H ARG A 13 2.839 -3.695 -0.330 1.00 0.00 H new ATOM 0 HA ARG A 13 1.335 -6.114 -0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.225 -4.913 -2.416 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.206 -6.312 -2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.219 -4.812 -2.061 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.332 -3.462 -2.162 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.782 -5.429 -4.412 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.021 -3.858 -4.253 1.00 0.00 H new ATOM 0 HE ARG A 13 2.952 -3.718 -4.343 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.022 -4.072 -6.293 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.693 -3.217 -7.685 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.801 -2.598 -6.151 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.815 -2.390 -7.602 1.00 0.00 H new ATOM 206 N VAL A 14 4.581 -6.283 -0.094 1.00 0.00 N ATOM 207 CA VAL A 14 5.674 -7.179 0.266 1.00 0.00 C ATOM 208 C VAL A 14 5.423 -7.736 1.671 1.00 0.00 C ATOM 209 O VAL A 14 5.520 -8.941 1.896 1.00 0.00 O ATOM 210 CB VAL A 14 7.048 -6.450 0.238 1.00 0.00 C ATOM 211 CG1 VAL A 14 8.185 -7.407 0.564 1.00 0.00 C ATOM 212 CG2 VAL A 14 7.284 -5.792 -1.110 1.00 0.00 C ATOM 0 H VAL A 14 4.843 -5.299 -0.154 1.00 0.00 H new ATOM 0 HA VAL A 14 5.708 -7.986 -0.466 1.00 0.00 H new ATOM 0 HB VAL A 14 7.025 -5.674 1.003 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.133 -6.869 0.537 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.034 -7.826 1.559 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.204 -8.213 -0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.251 -5.289 -1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.274 -6.551 -1.892 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.497 -5.063 -1.302 1.00 0.00 H new ATOM 222 N ARG A 15 5.046 -6.843 2.579 1.00 0.00 N ATOM 223 CA ARG A 15 4.768 -7.161 3.976 1.00 0.00 C ATOM 224 C ARG A 15 3.783 -8.298 4.080 1.00 0.00 C ATOM 225 O ARG A 15 4.056 -9.302 4.709 1.00 0.00 O ATOM 226 CB ARG A 15 4.165 -5.953 4.683 1.00 0.00 C ATOM 227 CG ARG A 15 3.957 -6.144 6.173 1.00 0.00 C ATOM 228 CD ARG A 15 3.075 -5.054 6.739 1.00 0.00 C ATOM 229 NE ARG A 15 1.672 -5.192 6.284 1.00 0.00 N ATOM 230 CZ ARG A 15 0.827 -4.172 6.054 1.00 0.00 C ATOM 231 NH1 ARG A 15 1.244 -2.912 6.199 1.00 0.00 N ATOM 232 NH2 ARG A 15 -0.429 -4.426 5.689 1.00 0.00 N ATOM 0 H ARG A 15 4.922 -5.855 2.360 1.00 0.00 H new ATOM 0 HA ARG A 15 5.712 -7.443 4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.815 -5.092 4.526 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.206 -5.717 4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.503 -7.118 6.359 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.921 -6.139 6.682 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.109 -5.087 7.828 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.461 -4.080 6.437 1.00 0.00 H new ATOM 0 HE ARG A 15 1.319 -6.137 6.133 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.205 -2.722 6.485 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.602 -2.139 6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.745 -5.390 5.585 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.075 -3.656 5.513 1.00 0.00 H new ATOM 246 N CYS A 16 2.650 -8.146 3.441 1.00 0.00 N ATOM 247 CA CYS A 16 1.624 -9.153 3.507 1.00 0.00 C ATOM 248 C CYS A 16 1.988 -10.420 2.761 1.00 0.00 C ATOM 249 O CYS A 16 1.525 -11.493 3.110 1.00 0.00 O ATOM 250 CB CYS A 16 0.280 -8.600 3.093 1.00 0.00 C ATOM 251 SG CYS A 16 -0.344 -7.346 4.256 1.00 0.00 S ATOM 0 H CYS A 16 2.416 -7.334 2.870 1.00 0.00 H new ATOM 0 HA CYS A 16 1.542 -9.448 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.362 -8.161 2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.439 -9.416 3.023 1.00 0.00 H new ATOM 256 N GLN A 17 2.846 -10.320 1.778 1.00 0.00 N ATOM 257 CA GLN A 17 3.277 -11.508 1.092 1.00 0.00 C ATOM 258 C GLN A 17 4.189 -12.331 2.019 1.00 0.00 C ATOM 259 O GLN A 17 4.096 -13.550 2.083 1.00 0.00 O ATOM 260 CB GLN A 17 3.980 -11.158 -0.221 1.00 0.00 C ATOM 261 CG GLN A 17 4.349 -12.366 -1.055 1.00 0.00 C ATOM 262 CD GLN A 17 3.143 -13.246 -1.361 1.00 0.00 C ATOM 263 OE1 GLN A 17 2.817 -14.165 -0.604 1.00 0.00 O ATOM 264 NE2 GLN A 17 2.475 -12.981 -2.443 1.00 0.00 N ATOM 0 H GLN A 17 3.252 -9.447 1.441 1.00 0.00 H new ATOM 0 HA GLN A 17 2.406 -12.111 0.836 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.332 -10.507 -0.808 1.00 0.00 H new ATOM 0 HB3 GLN A 17 4.884 -10.591 0.001 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.801 -12.035 -1.990 1.00 0.00 H new ATOM 0 HG3 GLN A 17 5.100 -12.953 -0.528 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.769 -12.215 -3.049 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.657 -13.539 -2.687 1.00 0.00 H new ATOM 273 N VAL A 18 5.012 -11.645 2.777 1.00 0.00 N ATOM 274 CA VAL A 18 5.930 -12.290 3.700 1.00 0.00 C ATOM 275 C VAL A 18 5.221 -12.720 5.006 1.00 0.00 C ATOM 276 O VAL A 18 5.353 -13.867 5.452 1.00 0.00 O ATOM 277 CB VAL A 18 7.133 -11.360 4.029 1.00 0.00 C ATOM 278 CG1 VAL A 18 8.106 -12.029 4.983 1.00 0.00 C ATOM 279 CG2 VAL A 18 7.852 -10.948 2.758 1.00 0.00 C ATOM 0 H VAL A 18 5.068 -10.627 2.775 1.00 0.00 H new ATOM 0 HA VAL A 18 6.302 -13.187 3.206 1.00 0.00 H new ATOM 0 HB VAL A 18 6.737 -10.470 4.517 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.934 -11.352 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.593 -12.273 5.913 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.490 -12.943 4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.690 -10.298 3.009 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.222 -11.836 2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.161 -10.414 2.106 1.00 0.00 H new ATOM 289 N ALA A 19 4.469 -11.813 5.593 1.00 0.00 N ATOM 290 CA ALA A 19 3.812 -12.053 6.877 1.00 0.00 C ATOM 291 C ALA A 19 2.551 -12.894 6.739 1.00 0.00 C ATOM 292 O ALA A 19 2.436 -13.949 7.363 1.00 0.00 O ATOM 293 CB ALA A 19 3.494 -10.737 7.570 1.00 0.00 C ATOM 0 H ALA A 19 4.291 -10.888 5.201 1.00 0.00 H new ATOM 0 HA ALA A 19 4.513 -12.621 7.488 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.005 -10.937 8.524 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.418 -10.185 7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.831 -10.145 6.940 1.00 0.00 H new ATOM 299 N GLU A 20 1.623 -12.438 5.912 1.00 0.00 N ATOM 300 CA GLU A 20 0.346 -13.123 5.749 1.00 0.00 C ATOM 301 C GLU A 20 0.550 -14.409 4.966 1.00 0.00 C ATOM 302 O GLU A 20 -0.067 -15.436 5.275 1.00 0.00 O ATOM 303 CB GLU A 20 -0.672 -12.229 5.026 1.00 0.00 C ATOM 304 CG GLU A 20 -0.929 -10.875 5.676 1.00 0.00 C ATOM 305 CD GLU A 20 -1.535 -10.992 7.041 1.00 0.00 C ATOM 306 OE1 GLU A 20 -2.771 -11.058 7.147 1.00 0.00 O ATOM 307 OE2 GLU A 20 -0.795 -11.018 8.030 1.00 0.00 O ATOM 0 H GLU A 20 1.728 -11.598 5.343 1.00 0.00 H new ATOM 0 HA GLU A 20 -0.047 -13.356 6.739 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.325 -12.064 4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.618 -12.766 4.958 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.010 -10.327 5.746 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.592 -10.291 5.038 1.00 0.00 H new ATOM 314 N HIS A 21 1.427 -14.327 3.956 1.00 0.00 N ATOM 315 CA HIS A 21 1.817 -15.446 3.090 1.00 0.00 C ATOM 316 C HIS A 21 0.669 -15.851 2.172 1.00 0.00 C ATOM 317 O HIS A 21 -0.302 -16.494 2.594 1.00 0.00 O ATOM 318 CB HIS A 21 2.355 -16.646 3.920 1.00 0.00 C ATOM 319 CG HIS A 21 2.879 -17.819 3.121 1.00 0.00 C ATOM 320 ND1 HIS A 21 4.213 -18.138 3.011 1.00 0.00 N ATOM 321 CD2 HIS A 21 2.215 -18.778 2.436 1.00 0.00 C ATOM 322 CE1 HIS A 21 4.323 -19.250 2.285 1.00 0.00 C ATOM 323 NE2 HIS A 21 3.132 -19.688 1.906 1.00 0.00 N ATOM 0 H HIS A 21 1.897 -13.455 3.713 1.00 0.00 H new ATOM 0 HA HIS A 21 2.637 -15.111 2.454 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.155 -16.286 4.567 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.555 -17.002 4.569 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.143 -18.832 2.317 1.00 0.00 H new ATOM 0 HE1 HIS A 21 5.259 -19.730 2.039 1.00 0.00 H new ATOM 0 HE2 HIS A 21 2.928 -20.515 1.345 1.00 0.00 H new ATOM 331 N GLY A 22 0.758 -15.456 0.935 1.00 0.00 N ATOM 332 CA GLY A 22 -0.245 -15.813 -0.009 1.00 0.00 C ATOM 333 C GLY A 22 -0.571 -14.687 -0.937 1.00 0.00 C ATOM 334 O GLY A 22 -0.493 -13.511 -0.556 1.00 0.00 O ATOM 0 H GLY A 22 1.518 -14.886 0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.092 -16.673 -0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.148 -16.119 0.520 1.00 0.00 H new ATOM 338 N VAL A 23 -0.962 -15.036 -2.135 1.00 0.00 N ATOM 339 CA VAL A 23 -1.287 -14.079 -3.165 1.00 0.00 C ATOM 340 C VAL A 23 -2.584 -13.362 -2.816 1.00 0.00 C ATOM 341 O VAL A 23 -2.668 -12.144 -2.925 1.00 0.00 O ATOM 342 CB VAL A 23 -1.418 -14.762 -4.559 1.00 0.00 C ATOM 343 CG1 VAL A 23 -1.702 -13.740 -5.656 1.00 0.00 C ATOM 344 CG2 VAL A 23 -0.158 -15.557 -4.889 1.00 0.00 C ATOM 0 H VAL A 23 -1.066 -16.007 -2.429 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.473 -13.356 -3.220 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.264 -15.448 -4.512 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.787 -14.250 -6.615 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.635 -13.221 -5.437 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.887 -13.018 -5.700 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.269 -16.026 -5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.702 -14.887 -4.904 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.005 -16.327 -4.132 1.00 0.00 H new ATOM 354 N GLU A 24 -3.572 -14.104 -2.330 1.00 0.00 N ATOM 355 CA GLU A 24 -4.858 -13.499 -2.002 1.00 0.00 C ATOM 356 C GLU A 24 -4.726 -12.617 -0.772 1.00 0.00 C ATOM 357 O GLU A 24 -5.397 -11.590 -0.657 1.00 0.00 O ATOM 358 CB GLU A 24 -5.952 -14.538 -1.800 1.00 0.00 C ATOM 359 CG GLU A 24 -6.137 -15.472 -2.977 1.00 0.00 C ATOM 360 CD GLU A 24 -7.329 -16.366 -2.807 1.00 0.00 C ATOM 361 OE1 GLU A 24 -7.297 -17.260 -1.923 1.00 0.00 O ATOM 362 OE2 GLU A 24 -8.317 -16.194 -3.548 1.00 0.00 O ATOM 0 H GLU A 24 -3.511 -15.107 -2.157 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.154 -12.886 -2.853 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.719 -15.128 -0.914 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.894 -14.026 -1.604 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.251 -14.886 -3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.242 -16.082 -3.099 1.00 0.00 H new ATOM 369 N ARG A 25 -3.847 -13.006 0.134 1.00 0.00 N ATOM 370 CA ARG A 25 -3.566 -12.199 1.310 1.00 0.00 C ATOM 371 C ARG A 25 -2.857 -10.917 0.888 1.00 0.00 C ATOM 372 O ARG A 25 -3.139 -9.832 1.412 1.00 0.00 O ATOM 373 CB ARG A 25 -2.704 -12.958 2.321 1.00 0.00 C ATOM 374 CG ARG A 25 -3.331 -14.228 2.884 1.00 0.00 C ATOM 375 CD ARG A 25 -4.645 -13.959 3.609 1.00 0.00 C ATOM 376 NE ARG A 25 -4.480 -13.077 4.775 1.00 0.00 N ATOM 377 CZ ARG A 25 -5.482 -12.628 5.543 1.00 0.00 C ATOM 378 NH1 ARG A 25 -6.744 -12.950 5.267 1.00 0.00 N ATOM 379 NH2 ARG A 25 -5.216 -11.858 6.581 1.00 0.00 N ATOM 0 H ARG A 25 -3.315 -13.875 0.079 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.514 -11.960 1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.759 -13.219 1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.470 -12.289 3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.506 -14.934 2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.630 -14.701 3.572 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.353 -13.507 2.914 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.077 -14.906 3.933 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.533 -12.786 5.017 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.955 -13.544 4.465 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.500 -12.603 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.251 -11.607 6.796 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.975 -11.514 7.169 1.00 0.00 H new ATOM 393 N GLN A 26 -1.954 -11.049 -0.079 1.00 0.00 N ATOM 394 CA GLN A 26 -1.225 -9.919 -0.620 1.00 0.00 C ATOM 395 C GLN A 26 -2.195 -8.958 -1.306 1.00 0.00 C ATOM 396 O GLN A 26 -2.126 -7.754 -1.096 1.00 0.00 O ATOM 397 CB GLN A 26 -0.157 -10.385 -1.614 1.00 0.00 C ATOM 398 CG GLN A 26 0.788 -9.282 -2.066 1.00 0.00 C ATOM 399 CD GLN A 26 1.804 -9.749 -3.088 1.00 0.00 C ATOM 400 OE1 GLN A 26 1.537 -10.622 -3.906 1.00 0.00 O ATOM 401 NE2 GLN A 26 2.993 -9.215 -3.013 1.00 0.00 N ATOM 0 H GLN A 26 -1.711 -11.943 -0.506 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.726 -9.404 0.201 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.426 -11.185 -1.157 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.649 -10.809 -2.489 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.205 -8.464 -2.490 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.312 -8.883 -1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.184 -8.490 -2.321 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.731 -9.523 -3.646 1.00 0.00 H new ATOM 410 N ARG A 27 -3.119 -9.513 -2.095 1.00 0.00 N ATOM 411 CA ARG A 27 -4.130 -8.726 -2.811 1.00 0.00 C ATOM 412 C ARG A 27 -5.037 -7.977 -1.849 1.00 0.00 C ATOM 413 O ARG A 27 -5.455 -6.853 -2.124 1.00 0.00 O ATOM 414 CB ARG A 27 -4.974 -9.610 -3.725 1.00 0.00 C ATOM 415 CG ARG A 27 -4.201 -10.261 -4.855 1.00 0.00 C ATOM 416 CD ARG A 27 -5.116 -11.081 -5.739 1.00 0.00 C ATOM 417 NE ARG A 27 -6.128 -10.248 -6.403 1.00 0.00 N ATOM 418 CZ ARG A 27 -7.052 -10.693 -7.261 1.00 0.00 C ATOM 419 NH1 ARG A 27 -7.182 -12.002 -7.487 1.00 0.00 N ATOM 420 NH2 ARG A 27 -7.859 -9.828 -7.867 1.00 0.00 N ATOM 0 H ARG A 27 -3.188 -10.518 -2.256 1.00 0.00 H new ATOM 0 HA ARG A 27 -3.592 -8.000 -3.420 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.442 -10.390 -3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.778 -9.009 -4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.706 -9.494 -5.451 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.419 -10.899 -4.444 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.523 -11.601 -6.492 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.611 -11.845 -5.139 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.125 -9.250 -6.193 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.576 -12.665 -7.005 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.888 -12.339 -8.142 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.772 -8.830 -7.677 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.565 -10.163 -8.522 1.00 0.00 H new ATOM 434 N ARG A 28 -5.315 -8.595 -0.715 1.00 0.00 N ATOM 435 CA ARG A 28 -6.152 -8.000 0.310 1.00 0.00 C ATOM 436 C ARG A 28 -5.494 -6.734 0.834 1.00 0.00 C ATOM 437 O ARG A 28 -6.129 -5.673 0.921 1.00 0.00 O ATOM 438 CB ARG A 28 -6.367 -8.993 1.442 1.00 0.00 C ATOM 439 CG ARG A 28 -7.362 -8.550 2.493 1.00 0.00 C ATOM 440 CD ARG A 28 -7.496 -9.614 3.549 1.00 0.00 C ATOM 441 NE ARG A 28 -8.598 -9.368 4.472 1.00 0.00 N ATOM 442 CZ ARG A 28 -9.445 -10.318 4.892 1.00 0.00 C ATOM 443 NH1 ARG A 28 -9.362 -11.549 4.394 1.00 0.00 N ATOM 444 NH2 ARG A 28 -10.391 -10.032 5.776 1.00 0.00 N ATOM 0 H ARG A 28 -4.966 -9.524 -0.479 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.121 -7.743 -0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.704 -9.939 1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.409 -9.184 1.926 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.034 -7.614 2.946 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.331 -8.358 2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.643 -10.580 3.066 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.565 -9.678 4.113 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.732 -8.418 4.818 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.654 -11.769 3.693 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.006 -12.273 4.713 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.478 -9.084 6.141 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.032 -10.760 6.091 1.00 0.00 H new ATOM 458 N CYS A 29 -4.216 -6.846 1.141 1.00 0.00 N ATOM 459 CA CYS A 29 -3.441 -5.725 1.600 1.00 0.00 C ATOM 460 C CYS A 29 -3.223 -4.725 0.486 1.00 0.00 C ATOM 461 O CYS A 29 -3.192 -3.518 0.730 1.00 0.00 O ATOM 462 CB CYS A 29 -2.122 -6.193 2.177 1.00 0.00 C ATOM 463 SG CYS A 29 -2.272 -7.133 3.717 1.00 0.00 S ATOM 0 H CYS A 29 -3.692 -7.719 1.077 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.999 -5.224 2.391 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.614 -6.811 1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.489 -5.324 2.356 1.00 0.00 H new ATOM 468 N GLN A 30 -3.086 -5.226 -0.738 1.00 0.00 N ATOM 469 CA GLN A 30 -2.958 -4.389 -1.908 1.00 0.00 C ATOM 470 C GLN A 30 -4.158 -3.482 -2.031 1.00 0.00 C ATOM 471 O GLN A 30 -3.992 -2.296 -2.160 1.00 0.00 O ATOM 472 CB GLN A 30 -2.775 -5.224 -3.178 1.00 0.00 C ATOM 473 CG GLN A 30 -2.798 -4.416 -4.470 1.00 0.00 C ATOM 474 CD GLN A 30 -2.462 -5.247 -5.684 1.00 0.00 C ATOM 475 OE1 GLN A 30 -1.697 -6.200 -5.607 1.00 0.00 O ATOM 476 NE2 GLN A 30 -3.040 -4.915 -6.802 1.00 0.00 N ATOM 0 H GLN A 30 -3.062 -6.226 -0.938 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.064 -3.776 -1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.827 -5.758 -3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.562 -5.977 -3.220 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.786 -3.974 -4.600 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.088 -3.592 -4.391 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.672 -4.115 -6.831 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.861 -5.455 -7.649 1.00 0.00 H new ATOM 485 N GLN A 31 -5.347 -4.052 -1.932 1.00 0.00 N ATOM 486 CA GLN A 31 -6.591 -3.300 -2.015 1.00 0.00 C ATOM 487 C GLN A 31 -6.625 -2.177 -0.970 1.00 0.00 C ATOM 488 O GLN A 31 -6.889 -1.011 -1.304 1.00 0.00 O ATOM 489 CB GLN A 31 -7.790 -4.239 -1.825 1.00 0.00 C ATOM 490 CG GLN A 31 -9.146 -3.550 -1.931 1.00 0.00 C ATOM 491 CD GLN A 31 -9.387 -2.948 -3.298 1.00 0.00 C ATOM 492 OE1 GLN A 31 -8.897 -3.448 -4.311 1.00 0.00 O ATOM 493 NE2 GLN A 31 -10.137 -1.886 -3.343 1.00 0.00 N ATOM 0 H GLN A 31 -5.479 -5.054 -1.791 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.650 -2.845 -3.004 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.738 -5.032 -2.571 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.713 -4.716 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.934 -4.271 -1.711 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.211 -2.766 -1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.526 -1.500 -2.483 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.336 -1.440 -4.238 1.00 0.00 H new ATOM 502 N VAL A 32 -6.308 -2.525 0.271 1.00 0.00 N ATOM 503 CA VAL A 32 -6.321 -1.567 1.373 1.00 0.00 C ATOM 504 C VAL A 32 -5.238 -0.494 1.188 1.00 0.00 C ATOM 505 O VAL A 32 -5.493 0.697 1.322 1.00 0.00 O ATOM 506 CB VAL A 32 -6.132 -2.268 2.749 1.00 0.00 C ATOM 507 CG1 VAL A 32 -6.150 -1.265 3.894 1.00 0.00 C ATOM 508 CG2 VAL A 32 -7.204 -3.318 2.962 1.00 0.00 C ATOM 0 H VAL A 32 -6.037 -3.470 0.542 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.300 -1.089 1.362 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.155 -2.752 2.739 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.015 -1.790 4.840 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.342 -0.545 3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.105 -0.740 3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.056 -3.798 3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.186 -2.846 2.938 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.142 -4.067 2.172 1.00 0.00 H new ATOM 518 N CYS A 33 -4.055 -0.903 0.839 1.00 0.00 N ATOM 519 CA CYS A 33 -2.978 0.040 0.688 1.00 0.00 C ATOM 520 C CYS A 33 -3.054 0.821 -0.618 1.00 0.00 C ATOM 521 O CYS A 33 -2.454 1.878 -0.747 1.00 0.00 O ATOM 522 CB CYS A 33 -1.631 -0.612 0.942 1.00 0.00 C ATOM 523 SG CYS A 33 -1.493 -1.216 2.672 1.00 0.00 S ATOM 0 H CYS A 33 -3.808 -1.875 0.654 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.096 0.798 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.492 -1.445 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.835 0.105 0.741 1.00 0.00 H new ATOM 528 N GLU A 34 -3.823 0.322 -1.566 1.00 0.00 N ATOM 529 CA GLU A 34 -4.092 1.045 -2.793 1.00 0.00 C ATOM 530 C GLU A 34 -5.083 2.142 -2.480 1.00 0.00 C ATOM 531 O GLU A 34 -5.044 3.225 -3.067 1.00 0.00 O ATOM 532 CB GLU A 34 -4.653 0.112 -3.861 1.00 0.00 C ATOM 533 CG GLU A 34 -4.939 0.784 -5.180 1.00 0.00 C ATOM 534 CD GLU A 34 -5.504 -0.163 -6.184 1.00 0.00 C ATOM 535 OE1 GLU A 34 -6.727 -0.394 -6.181 1.00 0.00 O ATOM 536 OE2 GLU A 34 -4.736 -0.680 -7.028 1.00 0.00 O ATOM 0 H GLU A 34 -4.276 -0.590 -1.508 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.167 1.470 -3.183 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.945 -0.701 -4.026 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.573 -0.338 -3.488 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.639 1.605 -5.023 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.019 1.219 -5.571 1.00 0.00 H new ATOM 543 N LYS A 35 -5.955 1.853 -1.530 1.00 0.00 N ATOM 544 CA LYS A 35 -6.915 2.808 -1.036 1.00 0.00 C ATOM 545 C LYS A 35 -6.143 3.921 -0.317 1.00 0.00 C ATOM 546 O LYS A 35 -6.442 5.105 -0.468 1.00 0.00 O ATOM 547 CB LYS A 35 -7.879 2.104 -0.064 1.00 0.00 C ATOM 548 CG LYS A 35 -9.080 2.930 0.365 1.00 0.00 C ATOM 549 CD LYS A 35 -10.017 3.214 -0.801 1.00 0.00 C ATOM 550 CE LYS A 35 -10.643 1.939 -1.362 1.00 0.00 C ATOM 551 NZ LYS A 35 -11.555 2.224 -2.486 1.00 0.00 N ATOM 0 H LYS A 35 -6.012 0.939 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.500 3.232 -1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -8.237 1.187 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.323 1.811 0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.624 2.401 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.739 3.872 0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.806 3.891 -0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.467 3.725 -1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.855 1.264 -1.696 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.190 1.425 -0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.960 1.333 -2.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.321 2.848 -2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.028 2.692 -3.251 1.00 0.00 H new ATOM 565 N ARG A 36 -5.131 3.513 0.446 1.00 0.00 N ATOM 566 CA ARG A 36 -4.229 4.439 1.133 1.00 0.00 C ATOM 567 C ARG A 36 -3.462 5.276 0.119 1.00 0.00 C ATOM 568 O ARG A 36 -3.343 6.486 0.269 1.00 0.00 O ATOM 569 CB ARG A 36 -3.253 3.682 2.038 1.00 0.00 C ATOM 570 CG ARG A 36 -3.938 2.932 3.159 1.00 0.00 C ATOM 571 CD ARG A 36 -2.967 2.118 3.991 1.00 0.00 C ATOM 572 NE ARG A 36 -1.936 2.933 4.656 1.00 0.00 N ATOM 573 CZ ARG A 36 -1.655 2.888 5.978 1.00 0.00 C ATOM 574 NH1 ARG A 36 -2.373 2.128 6.801 1.00 0.00 N ATOM 575 NH2 ARG A 36 -0.662 3.589 6.462 1.00 0.00 N ATOM 0 H ARG A 36 -4.912 2.530 0.606 1.00 0.00 H new ATOM 0 HA ARG A 36 -4.831 5.100 1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.681 2.977 1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.541 4.388 2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.457 3.642 3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.695 2.270 2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.524 1.564 4.747 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.480 1.382 3.351 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.396 3.577 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.146 1.571 6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.151 2.103 7.796 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.098 4.171 5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.451 3.554 7.459 1.00 0.00 H new ATOM 589 N LEU A 37 -2.969 4.618 -0.923 1.00 0.00 N ATOM 590 CA LEU A 37 -2.256 5.280 -2.004 1.00 0.00 C ATOM 591 C LEU A 37 -3.160 6.302 -2.694 1.00 0.00 C ATOM 592 O LEU A 37 -2.742 7.421 -2.960 1.00 0.00 O ATOM 593 CB LEU A 37 -1.739 4.248 -3.020 1.00 0.00 C ATOM 594 CG LEU A 37 -0.944 4.801 -4.201 1.00 0.00 C ATOM 595 CD1 LEU A 37 0.303 5.524 -3.727 1.00 0.00 C ATOM 596 CD2 LEU A 37 -0.577 3.704 -5.172 1.00 0.00 C ATOM 0 H LEU A 37 -3.053 3.608 -1.041 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.400 5.806 -1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.111 3.531 -2.490 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.593 3.695 -3.411 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.581 5.517 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.850 5.908 -4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.019 6.353 -3.079 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.937 4.831 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.012 4.127 -6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.031 2.956 -4.663 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.485 3.236 -5.552 1.00 0.00 H new ATOM 608 N ARG A 38 -4.410 5.913 -2.930 1.00 0.00 N ATOM 609 CA ARG A 38 -5.405 6.777 -3.560 1.00 0.00 C ATOM 610 C ARG A 38 -5.651 8.007 -2.698 1.00 0.00 C ATOM 611 O ARG A 38 -5.846 9.100 -3.215 1.00 0.00 O ATOM 612 CB ARG A 38 -6.715 6.010 -3.779 1.00 0.00 C ATOM 613 CG ARG A 38 -7.843 6.774 -4.500 1.00 0.00 C ATOM 614 CD ARG A 38 -7.505 7.133 -5.954 1.00 0.00 C ATOM 615 NE ARG A 38 -6.607 8.300 -6.103 1.00 0.00 N ATOM 616 CZ ARG A 38 -5.509 8.334 -6.877 1.00 0.00 C ATOM 617 NH1 ARG A 38 -5.034 7.217 -7.408 1.00 0.00 N ATOM 618 NH2 ARG A 38 -4.883 9.485 -7.109 1.00 0.00 N ATOM 0 H ARG A 38 -4.763 4.987 -2.689 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.025 7.099 -4.530 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -6.492 5.109 -4.351 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -7.088 5.686 -2.807 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.749 6.168 -4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.062 7.689 -3.949 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -7.040 6.269 -6.430 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.432 7.333 -6.491 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.839 9.143 -5.578 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.502 6.328 -7.230 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.200 7.246 -7.995 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.236 10.349 -6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.050 9.503 -7.698 1.00 0.00 H new ATOM 632 N GLU A 39 -5.641 7.830 -1.391 1.00 0.00 N ATOM 633 CA GLU A 39 -5.790 8.950 -0.492 1.00 0.00 C ATOM 634 C GLU A 39 -4.549 9.808 -0.503 1.00 0.00 C ATOM 635 O GLU A 39 -4.636 11.015 -0.692 1.00 0.00 O ATOM 636 CB GLU A 39 -6.145 8.503 0.924 1.00 0.00 C ATOM 637 CG GLU A 39 -7.508 7.848 1.027 1.00 0.00 C ATOM 638 CD GLU A 39 -8.619 8.765 0.573 1.00 0.00 C ATOM 639 OE1 GLU A 39 -9.192 9.513 1.406 1.00 0.00 O ATOM 640 OE2 GLU A 39 -8.953 8.762 -0.621 1.00 0.00 O ATOM 0 H GLU A 39 -5.532 6.925 -0.933 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.625 9.552 -0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -5.387 7.804 1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -6.115 9.367 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.519 6.940 0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.687 7.547 2.059 1.00 0.00 H new ATOM 647 N ARG A 40 -3.391 9.177 -0.369 1.00 0.00 N ATOM 648 CA ARG A 40 -2.139 9.895 -0.357 1.00 0.00 C ATOM 649 C ARG A 40 -1.918 10.685 -1.649 1.00 0.00 C ATOM 650 O ARG A 40 -1.776 11.898 -1.602 1.00 0.00 O ATOM 651 CB ARG A 40 -0.952 8.991 -0.058 1.00 0.00 C ATOM 652 CG ARG A 40 -0.916 8.452 1.365 1.00 0.00 C ATOM 653 CD ARG A 40 0.407 7.772 1.628 1.00 0.00 C ATOM 654 NE ARG A 40 0.556 7.278 2.988 1.00 0.00 N ATOM 655 CZ ARG A 40 1.264 7.895 3.965 1.00 0.00 C ATOM 656 NH1 ARG A 40 1.693 9.147 3.823 1.00 0.00 N ATOM 657 NH2 ARG A 40 1.524 7.261 5.081 1.00 0.00 N ATOM 0 H ARG A 40 -3.300 8.166 -0.267 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.210 10.612 0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.967 8.150 -0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.032 9.544 -0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.063 9.266 2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.733 7.746 1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.520 6.938 0.935 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.214 8.474 1.417 1.00 0.00 H new ATOM 0 HE ARG A 40 0.092 6.401 3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.490 9.661 2.966 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.224 9.592 4.571 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.194 6.305 5.213 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.057 7.723 5.818 1.00 0.00 H new ATOM 671 N GLU A 41 -1.957 10.010 -2.789 1.00 0.00 N ATOM 672 CA GLU A 41 -1.778 10.654 -4.101 1.00 0.00 C ATOM 673 C GLU A 41 -2.958 11.546 -4.444 1.00 0.00 C ATOM 674 O GLU A 41 -2.850 12.435 -5.278 1.00 0.00 O ATOM 675 CB GLU A 41 -1.588 9.603 -5.201 1.00 0.00 C ATOM 676 CG GLU A 41 -0.243 8.896 -5.173 1.00 0.00 C ATOM 677 CD GLU A 41 0.896 9.771 -5.669 1.00 0.00 C ATOM 678 OE1 GLU A 41 1.184 10.827 -5.058 1.00 0.00 O ATOM 679 OE2 GLU A 41 1.550 9.399 -6.678 1.00 0.00 O ATOM 0 H GLU A 41 -2.113 9.003 -2.840 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.883 11.273 -4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.378 8.857 -5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.711 10.085 -6.171 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.029 8.573 -4.154 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.298 7.997 -5.787 1.00 0.00 H new