USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.347 USER MOD Single : A 17 GLN : amide:sc= -0.0382 X(o=-0.038,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.323 USER MOD Single : A 23 MET CE :methyl 146:sc= -1.79 (180deg=-3.19!) USER MOD Single : A 26 SER OG : rot 180:sc= -0.895 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.48 K(o=-0.48,f=0.25) USER MOD Single : A 39 ASN : amide:sc= -0.963 X(o=-0.96,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 1.437 -2.190 -3.160 1.00 0.00 N ATOM 93 CA GLY A 12 1.382 -1.000 -3.987 1.00 0.00 C ATOM 94 C GLY A 12 0.013 -0.827 -4.605 1.00 0.00 C ATOM 95 O GLY A 12 -0.112 -0.545 -5.797 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.626 -0.124 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.134 -1.066 -4.774 1.00 0.00 H new ATOM 99 N ARG A 13 -1.017 -1.040 -3.790 1.00 0.00 N ATOM 100 CA ARG A 13 -2.405 -0.952 -4.238 1.00 0.00 C ATOM 101 C ARG A 13 -3.225 0.021 -3.392 1.00 0.00 C ATOM 102 O ARG A 13 -2.735 0.598 -2.421 1.00 0.00 O ATOM 103 CB ARG A 13 -3.037 -2.325 -4.110 1.00 0.00 C ATOM 104 CG ARG A 13 -3.173 -2.740 -2.661 1.00 0.00 C ATOM 105 CD ARG A 13 -4.521 -3.382 -2.374 1.00 0.00 C ATOM 106 NE ARG A 13 -4.960 -3.146 -1.000 1.00 0.00 N ATOM 107 CZ ARG A 13 -6.109 -3.594 -0.502 1.00 0.00 C ATOM 108 NH1 ARG A 13 -6.940 -4.299 -1.260 1.00 0.00 N ATOM 109 NH2 ARG A 13 -6.430 -3.338 0.759 1.00 0.00 N ATOM 0 H ARG A 13 -0.914 -1.278 -2.803 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.401 -0.594 -5.267 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.020 -2.320 -4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.431 -3.057 -4.644 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.377 -3.441 -2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.044 -1.867 -2.021 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.265 -2.986 -3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.457 -4.455 -2.555 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.349 -2.606 -0.387 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.699 -4.500 -2.230 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.820 -4.640 -0.872 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.796 -2.797 1.347 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.311 -3.682 1.141 1.00 0.00 H new ATOM 123 N ALA A 14 -4.499 0.140 -3.749 1.00 0.00 N ATOM 124 CA ALA A 14 -5.440 0.976 -3.019 1.00 0.00 C ATOM 125 C ALA A 14 -6.827 0.882 -3.642 1.00 0.00 C ATOM 126 O ALA A 14 -6.963 0.690 -4.849 1.00 0.00 O ATOM 127 CB ALA A 14 -4.971 2.421 -2.955 1.00 0.00 C ATOM 0 H ALA A 14 -4.906 -0.340 -4.551 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.493 0.606 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.699 3.016 -2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.006 2.468 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.872 2.816 -3.966 1.00 0.00 H new ATOM 133 N TYR A 15 -7.854 1.011 -2.810 1.00 0.00 N ATOM 134 CA TYR A 15 -9.233 0.938 -3.275 1.00 0.00 C ATOM 135 C TYR A 15 -9.947 2.261 -3.028 1.00 0.00 C ATOM 136 O TYR A 15 -9.838 2.844 -1.949 1.00 0.00 O ATOM 137 CB TYR A 15 -9.970 -0.201 -2.566 1.00 0.00 C ATOM 138 CG TYR A 15 -11.424 -0.329 -2.963 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.390 0.502 -2.409 1.00 0.00 C ATOM 140 CD2 TYR A 15 -11.831 -1.281 -3.888 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.720 0.387 -2.767 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.159 -1.403 -4.251 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.099 -0.567 -3.688 1.00 0.00 C ATOM 144 OH TYR A 15 -15.423 -0.685 -4.045 1.00 0.00 O ATOM 0 H TYR A 15 -7.757 1.167 -1.807 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.229 0.740 -4.347 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.460 -1.140 -2.781 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.910 -0.045 -1.489 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -12.097 1.250 -1.687 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.097 -1.938 -4.332 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.459 1.041 -2.328 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.458 -2.149 -4.972 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.521 -1.403 -4.704 1.00 0.00 H new ATOM 154 N SER A 16 -10.673 2.735 -4.034 1.00 0.00 N ATOM 155 CA SER A 16 -11.398 3.996 -3.918 1.00 0.00 C ATOM 156 C SER A 16 -12.905 3.758 -3.888 1.00 0.00 C ATOM 157 O SER A 16 -13.492 3.304 -4.871 1.00 0.00 O ATOM 158 CB SER A 16 -11.024 4.930 -5.076 1.00 0.00 C ATOM 159 OG SER A 16 -12.169 5.353 -5.799 1.00 0.00 O ATOM 0 H SER A 16 -10.775 2.268 -4.935 1.00 0.00 H new ATOM 0 HA SER A 16 -11.113 4.470 -2.979 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.498 5.801 -4.686 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.337 4.418 -5.750 1.00 0.00 H new ATOM 0 HG SER A 16 -11.894 5.947 -6.528 1.00 0.00 H new ATOM 165 N GLN A 17 -13.524 4.066 -2.753 1.00 0.00 N ATOM 166 CA GLN A 17 -14.961 3.887 -2.594 1.00 0.00 C ATOM 167 C GLN A 17 -15.733 4.764 -3.573 1.00 0.00 C ATOM 168 O GLN A 17 -16.864 4.450 -3.944 1.00 0.00 O ATOM 169 CB GLN A 17 -15.382 4.206 -1.158 1.00 0.00 C ATOM 170 CG GLN A 17 -15.253 3.025 -0.209 1.00 0.00 C ATOM 171 CD GLN A 17 -14.816 3.441 1.182 1.00 0.00 C ATOM 172 OE1 GLN A 17 -15.558 3.284 2.151 1.00 0.00 O ATOM 173 NE2 GLN A 17 -13.603 3.973 1.287 1.00 0.00 N ATOM 0 H GLN A 17 -13.052 4.441 -1.930 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.196 2.845 -2.809 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.774 5.030 -0.784 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.417 4.549 -1.159 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -16.210 2.508 -0.146 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.533 2.314 -0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.021 4.084 0.457 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -13.253 4.270 2.198 1.00 0.00 H new ATOM 182 N ASP A 18 -15.113 5.860 -3.992 1.00 0.00 N ATOM 183 CA ASP A 18 -15.740 6.777 -4.934 1.00 0.00 C ATOM 184 C ASP A 18 -16.010 6.073 -6.258 1.00 0.00 C ATOM 185 O ASP A 18 -17.149 6.008 -6.719 1.00 0.00 O ATOM 186 CB ASP A 18 -14.850 8.001 -5.162 1.00 0.00 C ATOM 187 CG ASP A 18 -14.871 8.960 -3.989 1.00 0.00 C ATOM 188 OD1 ASP A 18 -15.307 8.549 -2.892 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.454 10.124 -4.165 1.00 0.00 O ATOM 0 H ASP A 18 -14.177 6.135 -3.694 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.689 7.109 -4.512 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.826 7.673 -5.341 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.179 8.523 -6.060 1.00 0.00 H new ATOM 194 N LEU A 19 -14.952 5.539 -6.858 1.00 0.00 N ATOM 195 CA LEU A 19 -15.068 4.829 -8.122 1.00 0.00 C ATOM 196 C LEU A 19 -15.700 3.457 -7.915 1.00 0.00 C ATOM 197 O LEU A 19 -16.278 2.882 -8.837 1.00 0.00 O ATOM 198 CB LEU A 19 -13.692 4.679 -8.776 1.00 0.00 C ATOM 199 CG LEU A 19 -13.306 5.804 -9.738 1.00 0.00 C ATOM 200 CD1 LEU A 19 -13.428 7.157 -9.053 1.00 0.00 C ATOM 201 CD2 LEU A 19 -11.894 5.596 -10.261 1.00 0.00 C ATOM 0 H LEU A 19 -14.003 5.586 -6.487 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.712 5.411 -8.781 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.938 4.618 -7.991 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.665 3.733 -9.317 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.993 5.784 -10.584 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -13.149 7.945 -9.752 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -14.457 7.308 -8.727 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -12.765 7.188 -8.188 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -11.636 6.405 -10.944 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.194 5.589 -9.426 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.838 4.644 -10.789 1.00 0.00 H new ATOM 213 N GLY A 20 -15.584 2.941 -6.698 1.00 0.00 N ATOM 214 CA GLY A 20 -16.146 1.642 -6.383 1.00 0.00 C ATOM 215 C GLY A 20 -15.379 0.506 -7.028 1.00 0.00 C ATOM 216 O GLY A 20 -15.973 -0.378 -7.646 1.00 0.00 O ATOM 0 H GLY A 20 -15.109 3.401 -5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.151 1.505 -5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.184 1.609 -6.714 1.00 0.00 H new ATOM 220 N LYS A 21 -14.057 0.524 -6.884 1.00 0.00 N ATOM 221 CA LYS A 21 -13.217 -0.520 -7.461 1.00 0.00 C ATOM 222 C LYS A 21 -11.788 -0.422 -6.940 1.00 0.00 C ATOM 223 O LYS A 21 -11.386 0.605 -6.391 1.00 0.00 O ATOM 224 CB LYS A 21 -13.225 -0.431 -8.987 1.00 0.00 C ATOM 225 CG LYS A 21 -13.093 0.988 -9.518 1.00 0.00 C ATOM 226 CD LYS A 21 -13.614 1.097 -10.942 1.00 0.00 C ATOM 227 CE LYS A 21 -13.467 2.510 -11.482 1.00 0.00 C ATOM 228 NZ LYS A 21 -13.252 2.521 -12.957 1.00 0.00 N ATOM 0 H LYS A 21 -13.547 1.246 -6.375 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.627 -1.484 -7.161 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.407 -1.034 -9.381 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.152 -0.865 -9.362 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.645 1.672 -8.874 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.047 1.294 -9.487 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.071 0.403 -11.583 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.663 0.803 -10.970 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.361 3.086 -11.241 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.628 3.002 -10.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.156 3.503 -13.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.385 1.993 -13.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.064 2.075 -13.430 1.00 0.00 H new ATOM 242 N CYS A 22 -11.023 -1.495 -7.117 1.00 0.00 N ATOM 243 CA CYS A 22 -9.639 -1.526 -6.664 1.00 0.00 C ATOM 244 C CYS A 22 -8.690 -1.083 -7.771 1.00 0.00 C ATOM 245 O CYS A 22 -8.982 -1.237 -8.957 1.00 0.00 O ATOM 246 CB CYS A 22 -9.261 -2.931 -6.187 1.00 0.00 C ATOM 247 SG CYS A 22 -7.582 -3.053 -5.484 1.00 0.00 S ATOM 0 H CYS A 22 -11.339 -2.352 -7.570 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.546 -0.830 -5.830 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.982 -3.254 -5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.343 -3.622 -7.026 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.357 -4.277 -5.108 1.00 0.00 H new ATOM 252 N MET A 23 -7.551 -0.538 -7.368 1.00 0.00 N ATOM 253 CA MET A 23 -6.539 -0.071 -8.309 1.00 0.00 C ATOM 254 C MET A 23 -5.150 -0.242 -7.703 1.00 0.00 C ATOM 255 O MET A 23 -4.976 -1.001 -6.749 1.00 0.00 O ATOM 256 CB MET A 23 -6.796 1.392 -8.703 1.00 0.00 C ATOM 257 CG MET A 23 -7.665 2.152 -7.722 1.00 0.00 C ATOM 258 SD MET A 23 -9.407 2.146 -8.180 1.00 0.00 S ATOM 259 CE MET A 23 -9.497 3.623 -9.189 1.00 0.00 C ATOM 0 H MET A 23 -7.302 -0.407 -6.388 1.00 0.00 H new ATOM 0 HA MET A 23 -6.596 -0.671 -9.217 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.839 1.905 -8.798 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.269 1.415 -9.685 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.554 1.714 -6.730 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.315 3.182 -7.656 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.222 3.474 -9.989 1.00 0.00 H new ATOM 0 HE2 MET A 23 -9.806 4.467 -8.572 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.518 3.829 -9.621 1.00 0.00 H new ATOM 269 N GLU A 24 -4.159 0.445 -8.257 1.00 0.00 N ATOM 270 CA GLU A 24 -2.794 0.330 -7.753 1.00 0.00 C ATOM 271 C GLU A 24 -2.293 1.624 -7.132 1.00 0.00 C ATOM 272 O GLU A 24 -2.544 2.713 -7.643 1.00 0.00 O ATOM 273 CB GLU A 24 -1.832 -0.076 -8.868 1.00 0.00 C ATOM 274 CG GLU A 24 -1.356 1.088 -9.706 1.00 0.00 C ATOM 275 CD GLU A 24 -1.134 0.714 -11.159 1.00 0.00 C ATOM 276 OE1 GLU A 24 -1.998 0.020 -11.733 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.093 1.116 -11.722 1.00 0.00 O ATOM 0 H GLU A 24 -4.271 1.081 -9.046 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.822 -0.439 -6.981 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.968 -0.574 -8.428 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.324 -0.802 -9.515 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.089 1.893 -9.651 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.426 1.474 -9.289 1.00 0.00 H new ATOM 284 N CYS A 25 -1.534 1.482 -6.057 1.00 0.00 N ATOM 285 CA CYS A 25 -0.938 2.617 -5.379 1.00 0.00 C ATOM 286 C CYS A 25 0.208 3.157 -6.212 1.00 0.00 C ATOM 287 O CYS A 25 0.488 4.355 -6.205 1.00 0.00 O ATOM 288 CB CYS A 25 -0.437 2.204 -3.996 1.00 0.00 C ATOM 289 SG CYS A 25 -0.179 3.586 -2.842 1.00 0.00 S ATOM 0 H CYS A 25 -1.316 0.580 -5.633 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.690 3.396 -5.254 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.153 1.510 -3.557 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.502 1.663 -4.111 1.00 0.00 H new ATOM 294 N SER A 26 0.855 2.265 -6.957 1.00 0.00 N ATOM 295 CA SER A 26 1.949 2.662 -7.824 1.00 0.00 C ATOM 296 C SER A 26 1.486 3.785 -8.745 1.00 0.00 C ATOM 297 O SER A 26 2.293 4.577 -9.232 1.00 0.00 O ATOM 298 CB SER A 26 2.445 1.471 -8.647 1.00 0.00 C ATOM 299 OG SER A 26 1.471 0.442 -8.697 1.00 0.00 O ATOM 0 H SER A 26 0.639 1.268 -6.975 1.00 0.00 H new ATOM 0 HA SER A 26 2.776 3.017 -7.210 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.684 1.799 -9.659 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.366 1.083 -8.212 1.00 0.00 H new ATOM 0 HG SER A 26 1.812 -0.306 -9.230 1.00 0.00 H new ATOM 305 N VAL A 27 0.171 3.855 -8.969 1.00 0.00 N ATOM 306 CA VAL A 27 -0.394 4.893 -9.821 1.00 0.00 C ATOM 307 C VAL A 27 -0.264 6.268 -9.164 1.00 0.00 C ATOM 308 O VAL A 27 -0.210 7.291 -9.847 1.00 0.00 O ATOM 309 CB VAL A 27 -1.878 4.609 -10.163 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.644 5.898 -10.443 1.00 0.00 C ATOM 311 CG2 VAL A 27 -1.974 3.666 -11.352 1.00 0.00 C ATOM 0 H VAL A 27 -0.513 3.210 -8.574 1.00 0.00 H new ATOM 0 HA VAL A 27 0.175 4.889 -10.751 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.335 4.133 -9.295 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.681 5.661 -10.679 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.610 6.540 -9.563 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.189 6.416 -11.287 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.022 3.475 -11.581 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.490 4.120 -12.217 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.478 2.726 -11.111 1.00 0.00 H new ATOM 321 N CYS A 28 -0.213 6.282 -7.837 1.00 0.00 N ATOM 322 CA CYS A 28 -0.087 7.529 -7.089 1.00 0.00 C ATOM 323 C CYS A 28 1.276 8.171 -7.333 1.00 0.00 C ATOM 324 O CYS A 28 2.041 7.720 -8.185 1.00 0.00 O ATOM 325 CB CYS A 28 -0.288 7.279 -5.590 1.00 0.00 C ATOM 326 SG CYS A 28 -1.901 7.835 -4.948 1.00 0.00 S ATOM 0 H CYS A 28 -0.257 5.445 -7.256 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.861 8.212 -7.439 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.180 6.212 -5.393 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.504 7.787 -5.039 1.00 0.00 H new ATOM 331 N LYS A 29 1.573 9.224 -6.580 1.00 0.00 N ATOM 332 CA LYS A 29 2.845 9.926 -6.715 1.00 0.00 C ATOM 333 C LYS A 29 3.490 10.151 -5.352 1.00 0.00 C ATOM 334 O LYS A 29 4.588 9.663 -5.085 1.00 0.00 O ATOM 335 CB LYS A 29 2.639 11.265 -7.428 1.00 0.00 C ATOM 336 CG LYS A 29 3.521 11.442 -8.654 1.00 0.00 C ATOM 337 CD LYS A 29 4.947 11.801 -8.270 1.00 0.00 C ATOM 338 CE LYS A 29 5.645 12.574 -9.378 1.00 0.00 C ATOM 339 NZ LYS A 29 5.478 14.046 -9.220 1.00 0.00 N ATOM 0 H LYS A 29 0.951 9.611 -5.870 1.00 0.00 H new ATOM 0 HA LYS A 29 3.514 9.306 -7.312 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.594 11.352 -7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.838 12.075 -6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.522 10.522 -9.238 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.107 12.224 -9.291 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.940 12.397 -7.358 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.506 10.891 -8.052 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.707 12.327 -9.379 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.245 12.265 -10.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.968 14.536 -9.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.466 14.285 -9.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.883 14.346 -8.310 1.00 0.00 H new ATOM 353 N ASN A 30 2.800 10.892 -4.491 1.00 0.00 N ATOM 354 CA ASN A 30 3.305 11.181 -3.153 1.00 0.00 C ATOM 355 C ASN A 30 2.281 11.974 -2.347 1.00 0.00 C ATOM 356 O ASN A 30 2.073 11.714 -1.161 1.00 0.00 O ATOM 357 CB ASN A 30 4.624 11.957 -3.240 1.00 0.00 C ATOM 358 CG ASN A 30 5.781 11.200 -2.618 1.00 0.00 C ATOM 359 OD1 ASN A 30 5.826 10.997 -1.405 1.00 0.00 O ATOM 360 ND2 ASN A 30 6.726 10.778 -3.450 1.00 0.00 N ATOM 0 H ASN A 30 1.889 11.303 -4.696 1.00 0.00 H new ATOM 0 HA ASN A 30 3.484 10.234 -2.644 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.851 12.167 -4.285 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.511 12.918 -2.739 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.530 10.263 -3.090 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.648 10.969 -4.449 1.00 0.00 H new ATOM 367 N SER A 31 1.644 12.942 -2.997 1.00 0.00 N ATOM 368 CA SER A 31 0.641 13.774 -2.341 1.00 0.00 C ATOM 369 C SER A 31 -0.292 14.410 -3.368 1.00 0.00 C ATOM 370 O SER A 31 0.133 15.227 -4.184 1.00 0.00 O ATOM 371 CB SER A 31 1.317 14.862 -1.504 1.00 0.00 C ATOM 372 OG SER A 31 0.444 15.348 -0.499 1.00 0.00 O ATOM 0 H SER A 31 1.804 13.170 -3.978 1.00 0.00 H new ATOM 0 HA SER A 31 0.049 13.137 -1.684 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.220 14.462 -1.043 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.626 15.684 -2.150 1.00 0.00 H new ATOM 0 HG SER A 31 0.900 16.041 0.023 1.00 0.00 H new ATOM 378 N GLU A 32 -1.564 14.029 -3.319 1.00 0.00 N ATOM 379 CA GLU A 32 -2.557 14.562 -4.244 1.00 0.00 C ATOM 380 C GLU A 32 -3.971 14.299 -3.737 1.00 0.00 C ATOM 381 O GLU A 32 -4.159 13.735 -2.659 1.00 0.00 O ATOM 382 CB GLU A 32 -2.377 13.939 -5.631 1.00 0.00 C ATOM 383 CG GLU A 32 -2.321 12.421 -5.612 1.00 0.00 C ATOM 384 CD GLU A 32 -0.906 11.891 -5.490 1.00 0.00 C ATOM 385 OE1 GLU A 32 -0.212 11.810 -6.525 1.00 0.00 O ATOM 386 OE2 GLU A 32 -0.492 11.557 -4.360 1.00 0.00 O ATOM 0 H GLU A 32 -1.931 13.353 -2.649 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.410 15.640 -4.314 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.199 14.256 -6.272 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.459 14.323 -6.076 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.917 12.050 -4.778 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.773 12.033 -6.525 1.00 0.00 H new ATOM 393 N LYS A 33 -4.963 14.713 -4.520 1.00 0.00 N ATOM 394 CA LYS A 33 -6.359 14.523 -4.148 1.00 0.00 C ATOM 395 C LYS A 33 -6.819 13.104 -4.474 1.00 0.00 C ATOM 396 O LYS A 33 -7.636 12.895 -5.371 1.00 0.00 O ATOM 397 CB LYS A 33 -7.245 15.540 -4.869 1.00 0.00 C ATOM 398 CG LYS A 33 -7.288 16.899 -4.189 1.00 0.00 C ATOM 399 CD LYS A 33 -8.592 17.625 -4.478 1.00 0.00 C ATOM 400 CE LYS A 33 -8.692 18.924 -3.695 1.00 0.00 C ATOM 401 NZ LYS A 33 -9.776 19.802 -4.213 1.00 0.00 N ATOM 0 H LYS A 33 -4.825 15.182 -5.415 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.448 14.676 -3.072 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.884 15.665 -5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.258 15.144 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.172 16.772 -3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.449 17.505 -4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.663 17.836 -5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.433 16.980 -4.223 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.876 18.701 -2.644 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.740 19.453 -3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.811 20.677 -3.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.587 20.036 -5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.688 19.307 -4.140 1.00 0.00 H new ATOM 415 N SER A 34 -6.286 12.134 -3.739 1.00 0.00 N ATOM 416 CA SER A 34 -6.638 10.733 -3.946 1.00 0.00 C ATOM 417 C SER A 34 -7.278 10.143 -2.696 1.00 0.00 C ATOM 418 O SER A 34 -6.629 9.999 -1.660 1.00 0.00 O ATOM 419 CB SER A 34 -5.400 9.924 -4.325 1.00 0.00 C ATOM 420 OG SER A 34 -4.920 10.292 -5.607 1.00 0.00 O ATOM 0 H SER A 34 -5.608 12.292 -2.994 1.00 0.00 H new ATOM 0 HA SER A 34 -7.360 10.684 -4.762 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.618 10.081 -3.582 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.640 8.861 -4.315 1.00 0.00 H new ATOM 0 HG SER A 34 -4.126 9.760 -5.824 1.00 0.00 H new ATOM 426 N ASP A 35 -8.555 9.794 -2.805 1.00 0.00 N ATOM 427 CA ASP A 35 -9.286 9.207 -1.688 1.00 0.00 C ATOM 428 C ASP A 35 -8.960 7.722 -1.546 1.00 0.00 C ATOM 429 O ASP A 35 -9.368 7.075 -0.582 1.00 0.00 O ATOM 430 CB ASP A 35 -10.792 9.394 -1.882 1.00 0.00 C ATOM 431 CG ASP A 35 -11.595 8.877 -0.704 1.00 0.00 C ATOM 432 OD1 ASP A 35 -11.790 7.647 -0.611 1.00 0.00 O ATOM 433 OD2 ASP A 35 -12.031 9.703 0.125 1.00 0.00 O ATOM 0 H ASP A 35 -9.106 9.907 -3.656 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.978 9.718 -0.776 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -11.008 10.452 -2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.106 8.876 -2.788 1.00 0.00 H new ATOM 438 N PHE A 36 -8.230 7.187 -2.520 1.00 0.00 N ATOM 439 CA PHE A 36 -7.850 5.783 -2.517 1.00 0.00 C ATOM 440 C PHE A 36 -6.403 5.607 -2.103 1.00 0.00 C ATOM 441 O PHE A 36 -6.022 4.556 -1.589 1.00 0.00 O ATOM 442 CB PHE A 36 -8.138 5.175 -3.901 1.00 0.00 C ATOM 443 CG PHE A 36 -6.920 4.742 -4.662 1.00 0.00 C ATOM 444 CD1 PHE A 36 -5.882 5.626 -4.915 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.814 3.441 -5.109 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.760 5.209 -5.602 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.694 3.018 -5.789 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.667 3.901 -6.036 1.00 0.00 C ATOM 0 H PHE A 36 -7.889 7.711 -3.326 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.446 5.249 -1.777 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.796 4.315 -3.775 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.682 5.907 -4.498 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.952 6.648 -4.572 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.619 2.746 -4.923 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.957 5.904 -5.800 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.621 1.995 -6.128 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.788 3.571 -6.570 1.00 0.00 H new ATOM 458 N CYS A 37 -5.605 6.646 -2.275 1.00 0.00 N ATOM 459 CA CYS A 37 -4.216 6.583 -1.862 1.00 0.00 C ATOM 460 C CYS A 37 -4.132 6.457 -0.346 1.00 0.00 C ATOM 461 O CYS A 37 -3.042 6.406 0.223 1.00 0.00 O ATOM 462 CB CYS A 37 -3.458 7.820 -2.338 1.00 0.00 C ATOM 463 SG CYS A 37 -1.776 7.477 -2.952 1.00 0.00 S ATOM 0 H CYS A 37 -5.890 7.532 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.754 5.706 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.031 8.300 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.394 8.532 -1.515 1.00 0.00 H new ATOM 468 N GLN A 38 -5.294 6.379 0.301 1.00 0.00 N ATOM 469 CA GLN A 38 -5.353 6.225 1.743 1.00 0.00 C ATOM 470 C GLN A 38 -5.358 4.746 2.093 1.00 0.00 C ATOM 471 O GLN A 38 -5.135 4.363 3.243 1.00 0.00 O ATOM 472 CB GLN A 38 -6.605 6.903 2.310 1.00 0.00 C ATOM 473 CG GLN A 38 -7.217 7.936 1.380 1.00 0.00 C ATOM 474 CD GLN A 38 -8.455 8.591 1.963 1.00 0.00 C ATOM 475 OE1 GLN A 38 -9.572 8.111 1.775 1.00 0.00 O ATOM 476 NE2 GLN A 38 -8.260 9.696 2.674 1.00 0.00 N ATOM 0 H GLN A 38 -6.205 6.421 -0.156 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.478 6.702 2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.351 6.140 2.532 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.350 7.384 3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.475 8.704 1.159 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.475 7.459 0.434 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.316 10.059 2.804 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.055 10.182 3.090 1.00 0.00 H new ATOM 485 N ASN A 39 -5.614 3.914 1.084 1.00 0.00 N ATOM 486 CA ASN A 39 -5.647 2.469 1.280 1.00 0.00 C ATOM 487 C ASN A 39 -4.236 1.902 1.384 1.00 0.00 C ATOM 488 O ASN A 39 -3.978 0.990 2.170 1.00 0.00 O ATOM 489 CB ASN A 39 -6.412 1.795 0.142 1.00 0.00 C ATOM 490 CG ASN A 39 -7.706 1.160 0.613 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.056 0.055 0.199 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.424 1.859 1.485 1.00 0.00 N ATOM 0 H ASN A 39 -5.800 4.216 0.128 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.164 2.264 2.217 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.632 2.532 -0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.781 1.032 -0.315 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.304 1.483 1.838 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.095 2.771 1.801 1.00 0.00 H new ATOM 499 N CYS A 40 -3.334 2.460 0.586 1.00 0.00 N ATOM 500 CA CYS A 40 -1.928 2.045 0.560 1.00 0.00 C ATOM 501 C CYS A 40 -1.430 1.620 1.945 1.00 0.00 C ATOM 502 O CYS A 40 -0.945 0.502 2.118 1.00 0.00 O ATOM 503 CB CYS A 40 -1.057 3.187 0.031 1.00 0.00 C ATOM 504 SG CYS A 40 0.271 2.657 -1.095 1.00 0.00 S ATOM 0 H CYS A 40 -3.552 3.215 -0.064 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.854 1.182 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.694 3.903 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.612 3.711 0.877 1.00 0.00 H new ATOM 509 N PRO A 41 -1.539 2.508 2.952 1.00 0.00 N ATOM 510 CA PRO A 41 -1.090 2.206 4.316 1.00 0.00 C ATOM 511 C PRO A 41 -1.996 1.198 5.014 1.00 0.00 C ATOM 512 O PRO A 41 -3.188 1.110 4.720 1.00 0.00 O ATOM 513 CB PRO A 41 -1.159 3.563 5.019 1.00 0.00 C ATOM 514 CG PRO A 41 -2.204 4.318 4.277 1.00 0.00 C ATOM 515 CD PRO A 41 -2.102 3.869 2.845 1.00 0.00 C ATOM 0 HA PRO A 41 -0.099 1.753 4.329 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.422 3.451 6.071 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.198 4.077 4.984 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.195 4.112 4.681 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.043 5.393 4.361 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.076 3.864 2.355 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.456 4.526 2.263 1.00 0.00 H new