USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 250 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 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.162 USER MOD Single : A 17 TYR OH : rot 67:sc= 1.47 USER MOD Single : A 22 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.0225) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.54! C(o=-1.5!,f=-1.3!) USER MOD Single : A 34 ASN : amide:sc= -2.45! C(o=-2.5!,f=-1.5!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 69:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.108 2.671 2.198 1.00 0.00 N ATOM 73 CA LEU A 6 3.629 2.155 3.497 1.00 0.00 C ATOM 74 C LEU A 6 5.055 1.636 3.308 1.00 0.00 C ATOM 75 O LEU A 6 5.565 1.589 2.207 1.00 0.00 O ATOM 76 CB LEU A 6 2.693 1.009 3.885 1.00 0.00 C ATOM 77 CG LEU A 6 1.241 1.472 3.776 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.318 0.252 3.764 1.00 0.00 C ATOM 79 CD2 LEU A 6 0.896 2.359 4.975 1.00 0.00 C ATOM 0 HA LEU A 6 3.659 2.926 4.266 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.862 0.152 3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.905 0.682 4.903 1.00 0.00 H new ATOM 0 HG LEU A 6 1.109 2.039 2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.718 0.581 3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.563 -0.381 2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.451 -0.314 4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.140 2.689 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.028 1.792 5.897 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.554 3.228 4.986 1.00 0.00 H new ATOM 91 N ASP A 7 5.702 1.236 4.367 1.00 0.00 N ATOM 92 CA ASP A 7 7.090 0.713 4.230 1.00 0.00 C ATOM 93 C ASP A 7 7.053 -0.789 3.937 1.00 0.00 C ATOM 94 O ASP A 7 7.902 -1.539 4.377 1.00 0.00 O ATOM 95 CB ASP A 7 7.754 0.980 5.580 1.00 0.00 C ATOM 96 CG ASP A 7 9.256 1.183 5.377 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.912 0.239 4.968 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.725 2.280 5.633 1.00 0.00 O ATOM 0 H ASP A 7 5.332 1.248 5.317 1.00 0.00 H new ATOM 0 HA ASP A 7 7.633 1.188 3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.316 1.864 6.044 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.577 0.144 6.256 1.00 0.00 H new ATOM 103 N LEU A 8 6.071 -1.233 3.198 1.00 0.00 N ATOM 104 CA LEU A 8 5.974 -2.685 2.878 1.00 0.00 C ATOM 105 C LEU A 8 5.921 -2.889 1.364 1.00 0.00 C ATOM 106 O LEU A 8 5.325 -2.113 0.641 1.00 0.00 O ATOM 107 CB LEU A 8 4.670 -3.146 3.528 1.00 0.00 C ATOM 108 CG LEU A 8 4.662 -2.733 5.001 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.220 -2.537 5.470 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.329 -3.827 5.836 1.00 0.00 C ATOM 0 H LEU A 8 5.332 -0.652 2.803 1.00 0.00 H new ATOM 0 HA LEU A 8 6.833 -3.248 3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.818 -2.705 3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.571 -4.228 3.442 1.00 0.00 H new ATOM 0 HG LEU A 8 5.209 -1.798 5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.216 -2.243 6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.746 -1.758 4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.669 -3.470 5.352 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.325 -3.536 6.886 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.781 -4.761 5.716 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.357 -3.964 5.501 1.00 0.00 H new ATOM 122 N ALA A 9 6.539 -3.928 0.881 1.00 0.00 N ATOM 123 CA ALA A 9 6.525 -4.184 -0.586 1.00 0.00 C ATOM 124 C ALA A 9 5.201 -4.834 -0.992 1.00 0.00 C ATOM 125 O ALA A 9 4.572 -5.518 -0.209 1.00 0.00 O ATOM 126 CB ALA A 9 7.692 -5.140 -0.823 1.00 0.00 C ATOM 0 H ALA A 9 7.053 -4.611 1.437 1.00 0.00 H new ATOM 0 HA ALA A 9 6.620 -3.270 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.754 -5.382 -1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.621 -4.667 -0.503 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.535 -6.054 -0.251 1.00 0.00 H new ATOM 132 N CYS A 10 4.770 -4.626 -2.206 1.00 0.00 N ATOM 133 CA CYS A 10 3.484 -5.237 -2.646 1.00 0.00 C ATOM 134 C CYS A 10 3.697 -6.709 -3.001 1.00 0.00 C ATOM 135 O CYS A 10 4.748 -7.271 -2.761 1.00 0.00 O ATOM 136 CB CYS A 10 3.059 -4.440 -3.880 1.00 0.00 C ATOM 137 SG CYS A 10 4.156 -4.831 -5.266 1.00 0.00 S ATOM 0 H CYS A 10 5.249 -4.063 -2.909 1.00 0.00 H new ATOM 0 HA CYS A 10 2.724 -5.204 -1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.028 -4.678 -4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.095 -3.372 -3.665 1.00 0.00 H new ATOM 142 N GLY A 11 2.709 -7.340 -3.569 1.00 0.00 N ATOM 143 CA GLY A 11 2.856 -8.775 -3.937 1.00 0.00 C ATOM 144 C GLY A 11 1.499 -9.472 -3.831 1.00 0.00 C ATOM 145 O GLY A 11 1.250 -10.465 -4.483 1.00 0.00 O ATOM 0 H GLY A 11 1.805 -6.924 -3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.243 -8.863 -4.952 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.577 -9.258 -3.278 1.00 0.00 H new ATOM 149 N ALA A 12 0.617 -8.960 -3.014 1.00 0.00 N ATOM 150 CA ALA A 12 -0.723 -9.599 -2.872 1.00 0.00 C ATOM 151 C ALA A 12 -1.774 -8.559 -2.469 1.00 0.00 C ATOM 152 O ALA A 12 -1.531 -7.696 -1.645 1.00 0.00 O ATOM 153 CB ALA A 12 -0.551 -10.645 -1.769 1.00 0.00 C ATOM 0 H ALA A 12 0.766 -8.130 -2.441 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.065 -10.044 -3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.498 -11.160 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.208 -11.368 -2.068 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.241 -10.154 -0.847 1.00 0.00 H new ATOM 159 N SER A 13 -2.945 -8.637 -3.039 1.00 0.00 N ATOM 160 CA SER A 13 -4.012 -7.660 -2.686 1.00 0.00 C ATOM 161 C SER A 13 -4.168 -7.590 -1.165 1.00 0.00 C ATOM 162 O SER A 13 -4.354 -6.532 -0.596 1.00 0.00 O ATOM 163 CB SER A 13 -5.284 -8.212 -3.328 1.00 0.00 C ATOM 164 OG SER A 13 -5.096 -9.587 -3.638 1.00 0.00 O ATOM 0 H SER A 13 -3.209 -9.335 -3.734 1.00 0.00 H new ATOM 0 HA SER A 13 -3.786 -6.652 -3.035 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.129 -8.093 -2.650 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.521 -7.652 -4.233 1.00 0.00 H new ATOM 0 HG SER A 13 -5.911 -9.944 -4.048 1.00 0.00 H new ATOM 170 N ARG A 14 -4.090 -8.713 -0.503 1.00 0.00 N ATOM 171 CA ARG A 14 -4.230 -8.716 0.980 1.00 0.00 C ATOM 172 C ARG A 14 -2.915 -8.281 1.632 1.00 0.00 C ATOM 173 O ARG A 14 -2.876 -7.920 2.792 1.00 0.00 O ATOM 174 CB ARG A 14 -4.564 -10.163 1.346 1.00 0.00 C ATOM 175 CG ARG A 14 -5.969 -10.225 1.952 1.00 0.00 C ATOM 176 CD ARG A 14 -6.934 -10.856 0.945 1.00 0.00 C ATOM 177 NE ARG A 14 -7.755 -11.808 1.744 1.00 0.00 N ATOM 178 CZ ARG A 14 -8.523 -12.678 1.142 1.00 0.00 C ATOM 179 NH1 ARG A 14 -8.571 -12.718 -0.162 1.00 0.00 N ATOM 180 NH2 ARG A 14 -9.245 -13.507 1.847 1.00 0.00 N ATOM 0 H ARG A 14 -3.935 -9.628 -0.926 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.999 -8.025 1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.510 -10.795 0.460 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.833 -10.548 2.057 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.954 -10.809 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.307 -9.223 2.216 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.558 -10.100 0.469 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.394 -11.371 0.150 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.718 -11.781 2.763 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.009 -12.070 -0.713 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.171 -13.398 -0.630 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.209 -13.475 2.866 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.845 -14.186 1.379 1.00 0.00 H new ATOM 194 N GLU A 15 -1.837 -8.306 0.893 1.00 0.00 N ATOM 195 CA GLU A 15 -0.528 -7.886 1.472 1.00 0.00 C ATOM 196 C GLU A 15 -0.550 -6.383 1.761 1.00 0.00 C ATOM 197 O GLU A 15 -0.198 -5.943 2.838 1.00 0.00 O ATOM 198 CB GLU A 15 0.508 -8.212 0.395 1.00 0.00 C ATOM 199 CG GLU A 15 1.881 -7.700 0.832 1.00 0.00 C ATOM 200 CD GLU A 15 2.761 -8.882 1.243 1.00 0.00 C ATOM 201 OE1 GLU A 15 2.531 -9.423 2.311 1.00 0.00 O ATOM 202 OE2 GLU A 15 3.651 -9.225 0.482 1.00 0.00 O ATOM 0 H GLU A 15 -1.807 -8.598 -0.084 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.305 -8.392 2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.547 -9.288 0.227 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.221 -7.752 -0.551 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.351 -7.149 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.773 -7.006 1.666 1.00 0.00 H new ATOM 209 N CYS A 16 -0.968 -5.593 0.809 1.00 0.00 N ATOM 210 CA CYS A 16 -1.021 -4.117 1.034 1.00 0.00 C ATOM 211 C CYS A 16 -2.351 -3.735 1.692 1.00 0.00 C ATOM 212 O CYS A 16 -2.477 -2.691 2.300 1.00 0.00 O ATOM 213 CB CYS A 16 -0.927 -3.487 -0.355 1.00 0.00 C ATOM 214 SG CYS A 16 0.567 -4.067 -1.205 1.00 0.00 S ATOM 0 H CYS A 16 -1.275 -5.903 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.219 -3.778 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.810 -3.744 -0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.907 -2.401 -0.269 1.00 0.00 H new ATOM 219 N TYR A 17 -3.344 -4.573 1.571 1.00 0.00 N ATOM 220 CA TYR A 17 -4.666 -4.261 2.186 1.00 0.00 C ATOM 221 C TYR A 17 -4.568 -4.341 3.711 1.00 0.00 C ATOM 222 O TYR A 17 -4.926 -3.419 4.416 1.00 0.00 O ATOM 223 CB TYR A 17 -5.608 -5.339 1.651 1.00 0.00 C ATOM 224 CG TYR A 17 -6.951 -5.226 2.329 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.140 -5.766 3.607 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.010 -4.584 1.676 1.00 0.00 C ATOM 227 CE1 TYR A 17 -8.388 -5.662 4.231 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.258 -4.482 2.301 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.447 -5.020 3.578 1.00 0.00 C ATOM 230 OH TYR A 17 -10.678 -4.921 4.192 1.00 0.00 O ATOM 0 H TYR A 17 -3.297 -5.461 1.072 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.013 -3.257 1.943 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.724 -5.231 0.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.183 -6.327 1.828 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.323 -6.262 4.110 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.864 -4.168 0.690 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.534 -6.077 5.217 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.075 -3.988 1.797 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.608 -4.332 4.972 1.00 0.00 H new ATOM 240 N ASP A 18 -4.080 -5.436 4.222 1.00 0.00 N ATOM 241 CA ASP A 18 -3.951 -5.578 5.700 1.00 0.00 C ATOM 242 C ASP A 18 -3.289 -4.333 6.305 1.00 0.00 C ATOM 243 O ASP A 18 -3.811 -3.746 7.232 1.00 0.00 O ATOM 244 CB ASP A 18 -3.067 -6.809 5.902 1.00 0.00 C ATOM 245 CG ASP A 18 -3.731 -7.754 6.906 1.00 0.00 C ATOM 246 OD1 ASP A 18 -4.860 -8.147 6.662 1.00 0.00 O ATOM 247 OD2 ASP A 18 -3.099 -8.068 7.901 1.00 0.00 O ATOM 0 H ASP A 18 -3.764 -6.240 3.680 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.920 -5.685 6.188 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.914 -7.320 4.951 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.084 -6.509 6.264 1.00 0.00 H new ATOM 252 N PRO A 19 -2.156 -3.968 5.760 1.00 0.00 N ATOM 253 CA PRO A 19 -1.422 -2.781 6.263 1.00 0.00 C ATOM 254 C PRO A 19 -2.151 -1.491 5.877 1.00 0.00 C ATOM 255 O PRO A 19 -2.521 -0.701 6.723 1.00 0.00 O ATOM 256 CB PRO A 19 -0.068 -2.874 5.566 1.00 0.00 C ATOM 257 CG PRO A 19 -0.319 -3.678 4.332 1.00 0.00 C ATOM 258 CD PRO A 19 -1.458 -4.614 4.641 1.00 0.00 C ATOM 0 HA PRO A 19 -1.336 -2.762 7.349 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.317 -1.885 5.320 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.672 -3.355 6.206 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.570 -3.029 3.493 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.573 -4.236 4.047 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.115 -4.741 3.781 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.097 -5.605 4.915 1.00 0.00 H new ATOM 266 N CYS A 20 -2.365 -1.271 4.609 1.00 0.00 N ATOM 267 CA CYS A 20 -3.074 -0.033 4.181 1.00 0.00 C ATOM 268 C CYS A 20 -4.392 0.088 4.945 1.00 0.00 C ATOM 269 O CYS A 20 -4.842 1.170 5.269 1.00 0.00 O ATOM 270 CB CYS A 20 -3.332 -0.217 2.685 1.00 0.00 C ATOM 271 SG CYS A 20 -4.116 1.273 2.019 1.00 0.00 S ATOM 0 H CYS A 20 -2.080 -1.893 3.853 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.499 0.871 4.379 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.394 -0.411 2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.973 -1.083 2.520 1.00 0.00 H new ATOM 276 N PHE A 21 -5.006 -1.023 5.243 1.00 0.00 N ATOM 277 CA PHE A 21 -6.294 -0.988 5.995 1.00 0.00 C ATOM 278 C PHE A 21 -6.052 -0.479 7.419 1.00 0.00 C ATOM 279 O PHE A 21 -6.821 0.299 7.948 1.00 0.00 O ATOM 280 CB PHE A 21 -6.782 -2.439 6.013 1.00 0.00 C ATOM 281 CG PHE A 21 -8.107 -2.521 6.735 1.00 0.00 C ATOM 282 CD1 PHE A 21 -8.171 -2.287 8.115 1.00 0.00 C ATOM 283 CD2 PHE A 21 -9.272 -2.838 6.025 1.00 0.00 C ATOM 284 CE1 PHE A 21 -9.400 -2.367 8.782 1.00 0.00 C ATOM 285 CE2 PHE A 21 -10.500 -2.918 6.693 1.00 0.00 C ATOM 286 CZ PHE A 21 -10.564 -2.684 8.072 1.00 0.00 C ATOM 0 H PHE A 21 -4.672 -1.955 4.999 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.026 -0.322 5.539 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.889 -2.810 4.994 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.047 -3.074 6.508 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.273 -2.045 8.664 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.223 -3.021 4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -9.450 -2.184 9.845 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -11.398 -3.160 6.144 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.511 -2.748 8.588 1.00 0.00 H new ATOM 296 N LYS A 22 -4.987 -0.907 8.044 1.00 0.00 N ATOM 297 CA LYS A 22 -4.700 -0.438 9.432 1.00 0.00 C ATOM 298 C LYS A 22 -3.947 0.895 9.390 1.00 0.00 C ATOM 299 O LYS A 22 -4.269 1.825 10.103 1.00 0.00 O ATOM 300 CB LYS A 22 -3.820 -1.527 10.050 1.00 0.00 C ATOM 301 CG LYS A 22 -4.644 -2.800 10.257 1.00 0.00 C ATOM 302 CD LYS A 22 -3.819 -3.823 11.045 1.00 0.00 C ATOM 303 CE LYS A 22 -4.713 -4.515 12.077 1.00 0.00 C ATOM 304 NZ LYS A 22 -5.540 -5.471 11.290 1.00 0.00 N ATOM 0 H LYS A 22 -4.305 -1.559 7.655 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.611 -0.276 10.008 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.970 -1.734 9.400 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.416 -1.185 11.003 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.563 -2.567 10.795 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.936 -3.217 9.293 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.391 -4.561 10.366 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.986 -3.327 11.544 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.119 -5.033 12.830 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.338 -3.794 12.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.548 -5.260 11.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.310 -5.379 10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.341 -6.442 11.604 1.00 0.00 H new ATOM 318 N ALA A 23 -2.944 0.993 8.559 1.00 0.00 N ATOM 319 CA ALA A 23 -2.166 2.263 8.470 1.00 0.00 C ATOM 320 C ALA A 23 -3.089 3.429 8.101 1.00 0.00 C ATOM 321 O ALA A 23 -3.312 4.328 8.887 1.00 0.00 O ATOM 322 CB ALA A 23 -1.140 2.021 7.364 1.00 0.00 C ATOM 0 H ALA A 23 -2.629 0.248 7.937 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.693 2.523 9.417 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.526 2.912 7.236 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.504 1.178 7.635 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.657 1.800 6.430 1.00 0.00 H new ATOM 328 N PHE A 24 -3.625 3.423 6.911 1.00 0.00 N ATOM 329 CA PHE A 24 -4.530 4.534 6.497 1.00 0.00 C ATOM 330 C PHE A 24 -5.966 4.244 6.947 1.00 0.00 C ATOM 331 O PHE A 24 -6.545 4.985 7.717 1.00 0.00 O ATOM 332 CB PHE A 24 -4.439 4.573 4.970 1.00 0.00 C ATOM 333 CG PHE A 24 -3.019 4.883 4.557 1.00 0.00 C ATOM 334 CD1 PHE A 24 -2.374 6.016 5.067 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.347 4.037 3.666 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.058 6.304 4.686 1.00 0.00 C ATOM 337 CE2 PHE A 24 -1.031 4.326 3.285 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.387 5.459 3.795 1.00 0.00 C ATOM 0 H PHE A 24 -3.476 2.699 6.208 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.246 5.487 6.944 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.750 3.615 4.552 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.117 5.329 4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.892 6.668 5.755 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.844 3.162 3.273 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.561 7.178 5.080 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.513 3.674 2.597 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.628 5.681 3.501 1.00 0.00 H new ATOM 348 N GLY A 25 -6.545 3.173 6.477 1.00 0.00 N ATOM 349 CA GLY A 25 -7.942 2.844 6.885 1.00 0.00 C ATOM 350 C GLY A 25 -8.743 2.394 5.663 1.00 0.00 C ATOM 351 O GLY A 25 -9.350 1.342 5.658 1.00 0.00 O ATOM 0 H GLY A 25 -6.113 2.513 5.830 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.935 2.056 7.638 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.413 3.715 7.340 1.00 0.00 H new ATOM 355 N ARG A 26 -8.748 3.184 4.625 1.00 0.00 N ATOM 356 CA ARG A 26 -9.509 2.800 3.402 1.00 0.00 C ATOM 357 C ARG A 26 -8.645 1.911 2.505 1.00 0.00 C ATOM 358 O ARG A 26 -8.051 2.367 1.548 1.00 0.00 O ATOM 359 CB ARG A 26 -9.831 4.121 2.705 1.00 0.00 C ATOM 360 CG ARG A 26 -10.699 4.983 3.623 1.00 0.00 C ATOM 361 CD ARG A 26 -10.679 6.433 3.132 1.00 0.00 C ATOM 362 NE ARG A 26 -11.084 7.244 4.313 1.00 0.00 N ATOM 363 CZ ARG A 26 -12.329 7.253 4.708 1.00 0.00 C ATOM 364 NH1 ARG A 26 -13.224 6.539 4.080 1.00 0.00 N ATOM 365 NH2 ARG A 26 -12.677 7.977 5.737 1.00 0.00 N ATOM 0 H ARG A 26 -8.259 4.077 4.570 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.412 2.235 3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.910 4.648 2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.352 3.932 1.766 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.722 4.606 3.634 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.329 4.929 4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.687 6.717 2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.367 6.577 2.299 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.387 7.794 4.815 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.952 5.971 3.278 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.195 6.549 4.392 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.978 8.533 6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.648 7.987 6.049 1.00 0.00 H new ATOM 379 N ALA A 27 -8.570 0.644 2.810 1.00 0.00 N ATOM 380 CA ALA A 27 -7.745 -0.279 1.980 1.00 0.00 C ATOM 381 C ALA A 27 -7.993 -0.018 0.492 1.00 0.00 C ATOM 382 O ALA A 27 -8.898 -0.571 -0.102 1.00 0.00 O ATOM 383 CB ALA A 27 -8.218 -1.682 2.361 1.00 0.00 C ATOM 0 H ALA A 27 -9.046 0.208 3.600 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.677 -0.146 2.153 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.657 -2.422 1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.055 -1.844 3.426 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.280 -1.781 2.138 1.00 0.00 H new ATOM 389 N HIS A 28 -7.198 0.819 -0.113 1.00 0.00 N ATOM 390 CA HIS A 28 -7.385 1.118 -1.562 1.00 0.00 C ATOM 391 C HIS A 28 -6.104 1.724 -2.132 1.00 0.00 C ATOM 392 O HIS A 28 -5.967 2.927 -2.228 1.00 0.00 O ATOM 393 CB HIS A 28 -8.524 2.137 -1.610 1.00 0.00 C ATOM 394 CG HIS A 28 -9.175 2.103 -2.966 1.00 0.00 C ATOM 395 ND1 HIS A 28 -10.482 1.682 -3.146 1.00 0.00 N ATOM 396 CD2 HIS A 28 -8.712 2.436 -4.216 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.760 1.772 -4.460 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.716 2.226 -5.158 1.00 0.00 N ATOM 0 H HIS A 28 -6.424 1.311 0.334 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.611 0.227 -2.148 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.259 1.913 -0.837 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.140 3.136 -1.405 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.721 2.804 -4.435 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.712 1.509 -4.897 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.665 2.385 -6.164 1.00 0.00 H new ATOM 406 N GLY A 29 -5.157 0.907 -2.499 1.00 0.00 N ATOM 407 CA GLY A 29 -3.888 1.458 -3.044 1.00 0.00 C ATOM 408 C GLY A 29 -3.383 0.604 -4.203 1.00 0.00 C ATOM 409 O GLY A 29 -4.071 -0.265 -4.701 1.00 0.00 O ATOM 0 H GLY A 29 -5.207 -0.110 -2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.046 2.482 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.134 1.495 -2.257 1.00 0.00 H new ATOM 413 N LYS A 30 -2.179 0.856 -4.635 1.00 0.00 N ATOM 414 CA LYS A 30 -1.607 0.072 -5.767 1.00 0.00 C ATOM 415 C LYS A 30 -0.126 -0.219 -5.510 1.00 0.00 C ATOM 416 O LYS A 30 0.509 0.425 -4.699 1.00 0.00 O ATOM 417 CB LYS A 30 -1.770 0.974 -6.990 1.00 0.00 C ATOM 418 CG LYS A 30 -2.981 0.516 -7.805 1.00 0.00 C ATOM 419 CD LYS A 30 -3.435 1.648 -8.728 1.00 0.00 C ATOM 420 CE LYS A 30 -2.377 1.882 -9.807 1.00 0.00 C ATOM 421 NZ LYS A 30 -3.142 1.963 -11.082 1.00 0.00 N ATOM 0 H LYS A 30 -1.564 1.574 -4.252 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.103 -0.890 -5.899 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.900 2.010 -6.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.870 0.938 -7.604 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.724 -0.365 -8.393 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.794 0.229 -7.138 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.390 1.395 -9.189 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.591 2.560 -8.152 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.820 2.800 -9.621 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.652 1.069 -9.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.485 2.123 -11.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.657 1.072 -11.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.820 2.750 -11.031 1.00 0.00 H new ATOM 435 N CYS A 31 0.430 -1.184 -6.192 1.00 0.00 N ATOM 436 CA CYS A 31 1.871 -1.512 -5.979 1.00 0.00 C ATOM 437 C CYS A 31 2.757 -0.636 -6.870 1.00 0.00 C ATOM 438 O CYS A 31 2.911 -0.888 -8.048 1.00 0.00 O ATOM 439 CB CYS A 31 2.002 -2.990 -6.368 1.00 0.00 C ATOM 440 SG CYS A 31 3.747 -3.406 -6.639 1.00 0.00 S ATOM 0 H CYS A 31 -0.049 -1.758 -6.886 1.00 0.00 H new ATOM 0 HA CYS A 31 2.187 -1.331 -4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.587 -3.620 -5.581 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.427 -3.189 -7.272 1.00 0.00 H new ATOM 445 N MET A 32 3.350 0.384 -6.312 1.00 0.00 N ATOM 446 CA MET A 32 4.238 1.264 -7.125 1.00 0.00 C ATOM 447 C MET A 32 5.659 1.238 -6.547 1.00 0.00 C ATOM 448 O MET A 32 5.849 1.112 -5.353 1.00 0.00 O ATOM 449 CB MET A 32 3.605 2.666 -7.037 1.00 0.00 C ATOM 450 CG MET A 32 4.288 3.510 -5.954 1.00 0.00 C ATOM 451 SD MET A 32 5.742 4.327 -6.660 1.00 0.00 S ATOM 452 CE MET A 32 5.169 6.032 -6.457 1.00 0.00 C ATOM 0 H MET A 32 3.259 0.646 -5.330 1.00 0.00 H new ATOM 0 HA MET A 32 4.323 0.943 -8.163 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.689 3.168 -8.001 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.541 2.576 -6.816 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.593 4.253 -5.564 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.583 2.878 -5.116 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.927 6.718 -6.835 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.242 6.173 -7.013 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.992 6.233 -5.400 1.00 0.00 H new ATOM 462 N ASN A 33 6.657 1.352 -7.380 1.00 0.00 N ATOM 463 CA ASN A 33 8.056 1.329 -6.867 1.00 0.00 C ATOM 464 C ASN A 33 8.257 0.122 -5.943 1.00 0.00 C ATOM 465 O ASN A 33 9.028 0.165 -5.006 1.00 0.00 O ATOM 466 CB ASN A 33 8.211 2.636 -6.092 1.00 0.00 C ATOM 467 CG ASN A 33 9.581 2.670 -5.414 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.589 2.861 -6.066 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.661 2.493 -4.125 1.00 0.00 N ATOM 0 H ASN A 33 6.565 1.460 -8.390 1.00 0.00 H new ATOM 0 HA ASN A 33 8.793 1.241 -7.666 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.107 3.485 -6.767 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.422 2.724 -5.345 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.570 2.515 -3.663 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.815 2.333 -3.579 1.00 0.00 H new ATOM 476 N ASN A 34 7.567 -0.955 -6.210 1.00 0.00 N ATOM 477 CA ASN A 34 7.708 -2.178 -5.362 1.00 0.00 C ATOM 478 C ASN A 34 7.091 -1.954 -3.977 1.00 0.00 C ATOM 479 O ASN A 34 7.191 -2.791 -3.103 1.00 0.00 O ATOM 480 CB ASN A 34 9.214 -2.427 -5.244 1.00 0.00 C ATOM 481 CG ASN A 34 9.892 -2.167 -6.592 1.00 0.00 C ATOM 482 OD1 ASN A 34 11.045 -1.786 -6.641 1.00 0.00 O ATOM 483 ND2 ASN A 34 9.221 -2.358 -7.695 1.00 0.00 N ATOM 0 H ASN A 34 6.908 -1.042 -6.983 1.00 0.00 H new ATOM 0 HA ASN A 34 7.190 -3.031 -5.802 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.640 -1.776 -4.481 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.398 -3.453 -4.926 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.664 -2.188 -8.598 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.253 -2.678 -7.654 1.00 0.00 H new ATOM 490 N LYS A 35 6.446 -0.839 -3.774 1.00 0.00 N ATOM 491 CA LYS A 35 5.816 -0.569 -2.448 1.00 0.00 C ATOM 492 C LYS A 35 4.314 -0.330 -2.627 1.00 0.00 C ATOM 493 O LYS A 35 3.875 0.134 -3.661 1.00 0.00 O ATOM 494 CB LYS A 35 6.500 0.698 -1.934 1.00 0.00 C ATOM 495 CG LYS A 35 7.930 0.373 -1.499 1.00 0.00 C ATOM 496 CD LYS A 35 8.236 1.090 -0.182 1.00 0.00 C ATOM 497 CE LYS A 35 8.218 0.078 0.965 1.00 0.00 C ATOM 498 NZ LYS A 35 9.508 0.284 1.682 1.00 0.00 N ATOM 0 H LYS A 35 6.327 -0.102 -4.469 1.00 0.00 H new ATOM 0 HA LYS A 35 5.931 -1.402 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.511 1.459 -2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.939 1.110 -1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.049 -0.704 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.636 0.686 -2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.210 1.576 -0.238 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.499 1.873 -0.002 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.368 0.246 1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.133 -0.942 0.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.569 -0.376 2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.299 0.110 1.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.557 1.261 2.034 1.00 0.00 H new ATOM 512 N CYS A 36 3.518 -0.635 -1.635 1.00 0.00 N ATOM 513 CA CYS A 36 2.049 -0.411 -1.778 1.00 0.00 C ATOM 514 C CYS A 36 1.730 1.080 -1.646 1.00 0.00 C ATOM 515 O CYS A 36 2.109 1.725 -0.686 1.00 0.00 O ATOM 516 CB CYS A 36 1.389 -1.188 -0.637 1.00 0.00 C ATOM 517 SG CYS A 36 2.062 -2.867 -0.552 1.00 0.00 S ATOM 0 H CYS A 36 3.817 -1.025 -0.741 1.00 0.00 H new ATOM 0 HA CYS A 36 1.688 -0.743 -2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.557 -0.673 0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.311 -1.228 -0.791 1.00 0.00 H new ATOM 522 N ARG A 37 1.031 1.630 -2.600 1.00 0.00 N ATOM 523 CA ARG A 37 0.680 3.077 -2.532 1.00 0.00 C ATOM 524 C ARG A 37 -0.836 3.237 -2.409 1.00 0.00 C ATOM 525 O ARG A 37 -1.579 2.872 -3.299 1.00 0.00 O ATOM 526 CB ARG A 37 1.180 3.665 -3.854 1.00 0.00 C ATOM 527 CG ARG A 37 0.503 5.015 -4.118 1.00 0.00 C ATOM 528 CD ARG A 37 0.773 5.446 -5.561 1.00 0.00 C ATOM 529 NE ARG A 37 -0.469 6.145 -5.995 1.00 0.00 N ATOM 530 CZ ARG A 37 -0.463 6.888 -7.072 1.00 0.00 C ATOM 531 NH1 ARG A 37 0.634 7.028 -7.766 1.00 0.00 N ATOM 532 NH2 ARG A 37 -1.556 7.491 -7.454 1.00 0.00 N ATOM 0 H ARG A 37 0.687 1.139 -3.425 1.00 0.00 H new ATOM 0 HA ARG A 37 1.125 3.577 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.262 3.792 -3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.967 2.976 -4.671 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.570 4.936 -3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.883 5.766 -3.425 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.638 6.106 -5.620 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.984 4.586 -6.197 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.326 6.044 -5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 37 1.489 6.558 -7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.636 7.608 -8.605 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.414 7.383 -6.913 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.552 8.070 -8.293 1.00 0.00 H new ATOM 546 N CYS A 38 -1.306 3.779 -1.319 1.00 0.00 N ATOM 547 CA CYS A 38 -2.776 3.954 -1.163 1.00 0.00 C ATOM 548 C CYS A 38 -3.162 5.419 -1.377 1.00 0.00 C ATOM 549 O CYS A 38 -2.431 6.321 -1.021 1.00 0.00 O ATOM 550 CB CYS A 38 -3.084 3.515 0.269 1.00 0.00 C ATOM 551 SG CYS A 38 -3.032 1.708 0.371 1.00 0.00 S ATOM 0 H CYS A 38 -0.740 4.106 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.339 3.371 -1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.360 3.950 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.067 3.879 0.569 1.00 0.00 H new ATOM 556 N TYR A 39 -4.305 5.661 -1.961 1.00 0.00 N ATOM 557 CA TYR A 39 -4.736 7.068 -2.199 1.00 0.00 C ATOM 558 C TYR A 39 -6.233 7.216 -1.918 1.00 0.00 C ATOM 559 O TYR A 39 -7.015 6.321 -2.173 1.00 0.00 O ATOM 560 CB TYR A 39 -4.429 7.337 -3.674 1.00 0.00 C ATOM 561 CG TYR A 39 -5.290 6.455 -4.548 1.00 0.00 C ATOM 562 CD1 TYR A 39 -4.868 5.158 -4.867 1.00 0.00 C ATOM 563 CD2 TYR A 39 -6.507 6.937 -5.046 1.00 0.00 C ATOM 564 CE1 TYR A 39 -5.663 4.344 -5.683 1.00 0.00 C ATOM 565 CE2 TYR A 39 -7.301 6.123 -5.863 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.879 4.826 -6.181 1.00 0.00 C ATOM 567 OH TYR A 39 -7.660 4.023 -6.987 1.00 0.00 O ATOM 0 H TYR A 39 -4.958 4.946 -2.283 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.222 7.774 -1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.613 8.386 -3.907 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.375 7.146 -3.876 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.929 4.786 -4.484 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.833 7.937 -4.800 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.338 3.344 -5.928 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.239 6.495 -6.248 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.471 4.509 -7.246 1.00 0.00 H new ATOM 577 N THR A 40 -6.636 8.338 -1.385 1.00 0.00 N ATOM 578 CA THR A 40 -8.081 8.543 -1.078 1.00 0.00 C ATOM 579 C THR A 40 -8.654 9.666 -1.947 1.00 0.00 C ATOM 580 O THR A 40 -8.396 9.656 -3.140 1.00 0.00 O ATOM 581 CB THR A 40 -8.116 8.934 0.401 1.00 0.00 C ATOM 582 OG1 THR A 40 -7.528 10.217 0.564 1.00 0.00 O ATOM 583 CG2 THR A 40 -7.338 7.906 1.226 1.00 0.00 C ATOM 584 OXT THR A 40 -9.340 10.517 -1.404 1.00 0.00 O ATOM 0 H THR A 40 -6.027 9.121 -1.149 1.00 0.00 H new ATOM 0 HA THR A 40 -8.678 7.654 -1.280 1.00 0.00 H new ATOM 0 HB THR A 40 -9.150 8.960 0.743 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.105 10.896 0.155 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.365 8.188 2.278 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.791 6.922 1.102 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.303 7.874 0.886 1.00 0.00 H new