USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 274 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 NoAdj-H: X 341 HIS HE2 : X 341 HIS NE2 : X 401 ZNZN :(H bumps) USER MOD Single : X 312 ASN :FLIP amide:sc= 0.987 F(o=-0.35,f=0.99) USER MOD Single : X 313 ASN : amide:sc= -0.261 K(o=-0.26,f=-2.7!) USER MOD Single : X 314 LYS NZ :NH3+ -157:sc= -0.0535 (180deg=-0.342) USER MOD Single : X 315 TYR OH : rot 180:sc= 0 USER MOD Single : X 316 LYS NZ :NH3+ -179:sc= 0.619 (180deg=0.619) USER MOD Single : X 317 THR OG1 : rot 180:sc= 0 USER MOD Single : X 318 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 321 LYS NZ :NH3+ -139:sc= -0.109 (180deg=-1.27) USER MOD Single : X 322 ASN : amide:sc= 0.0127 K(o=0.013,f=-0.51) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD Single : X 343 THR OG1 : rot 71:sc= 0.467 USER MOD Single : X 345 LYS NZ :NH3+ -107:sc= -0.0372 (180deg=-0.646) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN X 312 -3.797 14.000 -11.938 1.00 1.00 N ATOM 2 CA ASN X 312 -3.726 12.862 -10.994 1.00 64.21 C ATOM 3 C ASN X 312 -2.412 12.083 -11.211 1.00 74.42 C ATOM 4 O ASN X 312 -2.246 11.371 -12.210 1.00 42.43 O ATOM 5 CB ASN X 312 -4.985 11.947 -11.127 1.00 54.43 C ATOM 6 CG ASN X 312 -5.240 11.396 -12.540 1.00 42.31 C ATOM 7 OD1 ASN X 312 -5.786 10.194 -12.631 1.00 43.02 O flip ATOM 8 ND2 ASN X 312 -4.952 12.049 -13.541 1.00 34.14 N flip ATOM 0 HA ASN X 312 -3.723 13.243 -9.973 1.00 64.21 H new ATOM 0 HB2 ASN X 312 -4.880 11.108 -10.439 1.00 54.43 H new ATOM 0 HB3 ASN X 312 -5.862 12.512 -10.810 1.00 54.43 H new ATOM 0 HD21 ASN X 312 -4.532 12.973 -13.443 1.00 34.14 H new ATOM 0 HD22 ASN X 312 -5.133 11.666 -14.469 1.00 34.14 H new ATOM 17 N ASN X 313 -1.463 12.262 -10.272 1.00 33.23 N ATOM 18 CA ASN X 313 -0.132 11.623 -10.318 1.00 12.10 C ATOM 19 C ASN X 313 -0.186 10.261 -9.610 1.00 40.55 C ATOM 20 O ASN X 313 -1.031 10.041 -8.739 1.00 4.22 O ATOM 21 CB ASN X 313 0.930 12.528 -9.632 1.00 0.42 C ATOM 22 CG ASN X 313 1.070 13.924 -10.254 1.00 42.34 C ATOM 23 OD1 ASN X 313 0.111 14.508 -10.758 1.00 25.13 O ATOM 24 ND2 ASN X 313 2.267 14.474 -10.226 1.00 41.52 N ATOM 0 H ASN X 313 -1.598 12.857 -9.455 1.00 33.23 H new ATOM 0 HA ASN X 313 0.151 11.480 -11.361 1.00 12.10 H new ATOM 0 HB2 ASN X 313 0.671 12.637 -8.579 1.00 0.42 H new ATOM 0 HB3 ASN X 313 1.897 12.027 -9.672 1.00 0.42 H new ATOM 0 HD21 ASN X 313 2.412 15.401 -10.627 1.00 41.52 H new ATOM 0 HD22 ASN X 313 3.049 13.973 -9.803 1.00 41.52 H new ATOM 31 N LYS X 314 0.750 9.359 -9.963 1.00 20.43 N ATOM 32 CA LYS X 314 0.912 8.034 -9.304 1.00 31.13 C ATOM 33 C LYS X 314 1.794 8.176 -8.034 1.00 41.12 C ATOM 34 O LYS X 314 2.563 7.263 -7.695 1.00 43.13 O ATOM 35 CB LYS X 314 1.540 6.995 -10.303 1.00 43.21 C ATOM 36 CG LYS X 314 0.623 6.474 -11.452 1.00 73.52 C ATOM 37 CD LYS X 314 0.320 7.501 -12.595 1.00 71.11 C ATOM 38 CE LYS X 314 -1.082 8.136 -12.492 1.00 44.23 C ATOM 39 NZ LYS X 314 -2.174 7.121 -12.600 1.00 52.23 N ATOM 0 H LYS X 314 1.420 9.522 -10.714 1.00 20.43 H new ATOM 0 HA LYS X 314 -0.070 7.667 -9.006 1.00 31.13 H new ATOM 0 HB2 LYS X 314 2.423 7.449 -10.753 1.00 43.21 H new ATOM 0 HB3 LYS X 314 1.883 6.135 -9.727 1.00 43.21 H new ATOM 0 HG2 LYS X 314 1.089 5.593 -11.894 1.00 73.52 H new ATOM 0 HG3 LYS X 314 -0.323 6.150 -11.019 1.00 73.52 H new ATOM 0 HD2 LYS X 314 1.071 8.291 -12.572 1.00 71.11 H new ATOM 0 HD3 LYS X 314 0.414 7.000 -13.558 1.00 71.11 H new ATOM 0 HE2 LYS X 314 -1.171 8.662 -11.542 1.00 44.23 H new ATOM 0 HE3 LYS X 314 -1.201 8.879 -13.280 1.00 44.23 H new ATOM 0 HZ1 LYS X 314 -3.050 7.586 -12.913 1.00 52.23 H new ATOM 0 HZ2 LYS X 314 -1.903 6.392 -13.290 1.00 52.23 H new ATOM 0 HZ3 LYS X 314 -2.330 6.679 -11.672 1.00 52.23 H new ATOM 53 N TYR X 315 1.611 9.310 -7.314 1.00 31.10 N ATOM 54 CA TYR X 315 2.456 9.747 -6.188 1.00 5.35 C ATOM 55 C TYR X 315 2.548 8.675 -5.085 1.00 62.23 C ATOM 56 O TYR X 315 3.619 8.098 -4.866 1.00 13.32 O ATOM 57 CB TYR X 315 1.919 11.110 -5.640 1.00 64.44 C ATOM 58 CG TYR X 315 2.450 11.537 -4.251 1.00 72.11 C ATOM 59 CD1 TYR X 315 3.791 11.883 -4.052 1.00 25.14 C ATOM 60 CD2 TYR X 315 1.596 11.597 -3.135 1.00 53.01 C ATOM 61 CE1 TYR X 315 4.255 12.261 -2.801 1.00 20.13 C ATOM 62 CE2 TYR X 315 2.062 11.974 -1.892 1.00 11.02 C ATOM 63 CZ TYR X 315 3.387 12.307 -1.731 1.00 5.22 C ATOM 64 OH TYR X 315 3.850 12.678 -0.486 1.00 32.41 O ATOM 0 H TYR X 315 0.850 9.960 -7.510 1.00 31.10 H new ATOM 0 HA TYR X 315 3.475 9.891 -6.548 1.00 5.35 H new ATOM 0 HB2 TYR X 315 2.168 11.891 -6.358 1.00 64.44 H new ATOM 0 HB3 TYR X 315 0.831 11.056 -5.591 1.00 64.44 H new ATOM 0 HD1 TYR X 315 4.476 11.855 -4.886 1.00 25.14 H new ATOM 0 HD2 TYR X 315 0.553 11.343 -3.253 1.00 53.01 H new ATOM 0 HE1 TYR X 315 5.295 12.519 -2.665 1.00 20.13 H new ATOM 0 HE2 TYR X 315 1.389 12.008 -1.048 1.00 11.02 H new ATOM 0 HH TYR X 315 3.110 12.660 0.157 1.00 32.41 H new ATOM 74 N LYS X 316 1.429 8.408 -4.402 1.00 35.34 N ATOM 75 CA LYS X 316 1.374 7.401 -3.331 1.00 24.30 C ATOM 76 C LYS X 316 0.845 6.069 -3.885 1.00 43.02 C ATOM 77 O LYS X 316 1.160 5.005 -3.342 1.00 42.31 O ATOM 78 CB LYS X 316 0.507 7.911 -2.149 1.00 31.35 C ATOM 79 CG LYS X 316 0.574 7.028 -0.885 1.00 15.11 C ATOM 80 CD LYS X 316 2.009 6.878 -0.315 1.00 20.35 C ATOM 81 CE LYS X 316 2.056 5.977 0.932 1.00 33.32 C ATOM 82 NZ LYS X 316 1.190 6.480 2.031 1.00 41.41 N ATOM 0 H LYS X 316 0.541 8.879 -4.573 1.00 35.34 H new ATOM 0 HA LYS X 316 2.381 7.231 -2.950 1.00 24.30 H new ATOM 0 HB2 LYS X 316 0.825 8.921 -1.890 1.00 31.35 H new ATOM 0 HB3 LYS X 316 -0.530 7.978 -2.477 1.00 31.35 H new ATOM 0 HG2 LYS X 316 -0.071 7.455 -0.117 1.00 15.11 H new ATOM 0 HG3 LYS X 316 0.179 6.040 -1.120 1.00 15.11 H new ATOM 0 HD2 LYS X 316 2.661 6.463 -1.084 1.00 20.35 H new ATOM 0 HD3 LYS X 316 2.401 7.863 -0.063 1.00 20.35 H new ATOM 0 HE2 LYS X 316 1.743 4.969 0.660 1.00 33.32 H new ATOM 0 HE3 LYS X 316 3.084 5.907 1.287 1.00 33.32 H new ATOM 0 HZ1 LYS X 316 1.270 5.848 2.853 1.00 41.41 H new ATOM 0 HZ2 LYS X 316 1.492 7.438 2.300 1.00 41.41 H new ATOM 0 HZ3 LYS X 316 0.201 6.506 1.710 1.00 41.41 H new ATOM 96 N THR X 317 0.051 6.151 -4.979 1.00 5.34 N ATOM 97 CA THR X 317 -0.559 4.986 -5.635 1.00 22.44 C ATOM 98 C THR X 317 0.526 4.036 -6.210 1.00 51.32 C ATOM 99 O THR X 317 0.951 4.164 -7.365 1.00 34.34 O ATOM 100 CB THR X 317 -1.554 5.437 -6.757 1.00 52.33 C ATOM 101 OG1 THR X 317 -2.493 6.379 -6.212 1.00 1.11 O ATOM 102 CG2 THR X 317 -2.329 4.250 -7.358 1.00 53.43 C ATOM 0 H THR X 317 -0.181 7.037 -5.429 1.00 5.34 H new ATOM 0 HA THR X 317 -1.122 4.435 -4.882 1.00 22.44 H new ATOM 0 HB THR X 317 -0.966 5.893 -7.553 1.00 52.33 H new ATOM 0 HG1 THR X 317 -3.115 6.664 -6.913 1.00 1.11 H new ATOM 0 HG21 THR X 317 -3.006 4.612 -8.132 1.00 53.43 H new ATOM 0 HG22 THR X 317 -1.626 3.540 -7.794 1.00 53.43 H new ATOM 0 HG23 THR X 317 -2.904 3.757 -6.574 1.00 53.43 H new ATOM 110 N LYS X 318 1.006 3.136 -5.335 1.00 52.32 N ATOM 111 CA LYS X 318 2.049 2.138 -5.618 1.00 14.22 C ATOM 112 C LYS X 318 1.726 0.912 -4.758 1.00 61.43 C ATOM 113 O LYS X 318 1.868 0.970 -3.539 1.00 74.12 O ATOM 114 CB LYS X 318 3.468 2.702 -5.265 1.00 43.24 C ATOM 115 CG LYS X 318 3.963 3.871 -6.162 1.00 51.23 C ATOM 116 CD LYS X 318 5.238 4.563 -5.618 1.00 33.32 C ATOM 117 CE LYS X 318 5.035 5.172 -4.217 1.00 45.52 C ATOM 118 NZ LYS X 318 6.230 5.928 -3.759 1.00 3.40 N ATOM 0 H LYS X 318 0.665 3.083 -4.375 1.00 52.32 H new ATOM 0 HA LYS X 318 2.065 1.880 -6.677 1.00 14.22 H new ATOM 0 HB2 LYS X 318 3.458 3.040 -4.229 1.00 43.24 H new ATOM 0 HB3 LYS X 318 4.190 1.888 -5.328 1.00 43.24 H new ATOM 0 HG2 LYS X 318 4.163 3.491 -7.164 1.00 51.23 H new ATOM 0 HG3 LYS X 318 3.168 4.611 -6.255 1.00 51.23 H new ATOM 0 HD2 LYS X 318 6.051 3.838 -5.580 1.00 33.32 H new ATOM 0 HD3 LYS X 318 5.543 5.348 -6.310 1.00 33.32 H new ATOM 0 HE2 LYS X 318 4.170 5.836 -4.232 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.814 4.377 -3.505 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 6.051 6.321 -2.813 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 7.050 5.290 -3.719 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 6.426 6.703 -4.424 1.00 3.40 H new ATOM 132 N LEU X 319 1.222 -0.164 -5.384 1.00 52.45 N ATOM 133 CA LEU X 319 0.849 -1.399 -4.671 1.00 44.11 C ATOM 134 C LEU X 319 2.103 -2.142 -4.184 1.00 64.21 C ATOM 135 O LEU X 319 3.076 -2.295 -4.931 1.00 54.01 O ATOM 136 CB LEU X 319 -0.008 -2.318 -5.581 1.00 33.14 C ATOM 137 CG LEU X 319 -0.316 -3.761 -5.044 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.126 -3.720 -3.730 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.022 -4.613 -6.114 1.00 12.40 C ATOM 0 H LEU X 319 1.062 -0.204 -6.391 1.00 52.45 H new ATOM 0 HA LEU X 319 0.252 -1.124 -3.801 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -0.957 -1.817 -5.772 1.00 33.14 H new ATOM 0 HB3 LEU X 319 0.500 -2.414 -6.541 1.00 33.14 H new ATOM 0 HG LEU X 319 0.639 -4.236 -4.818 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.319 -4.737 -3.390 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.558 -3.185 -2.969 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.073 -3.209 -3.902 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.223 -5.607 -5.714 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -1.962 -4.138 -6.395 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -0.382 -4.698 -6.992 1.00 12.40 H new ATOM 151 N CYS X 320 2.053 -2.578 -2.915 1.00 74.44 N ATOM 152 CA CYS X 320 3.082 -3.430 -2.317 1.00 41.43 C ATOM 153 C CYS X 320 3.051 -4.838 -2.941 1.00 0.10 C ATOM 154 O CYS X 320 1.987 -5.475 -2.982 1.00 21.21 O ATOM 155 CB CYS X 320 2.859 -3.535 -0.795 1.00 22.52 C ATOM 156 SG CYS X 320 2.799 -1.941 0.045 1.00 60.24 S ATOM 0 H CYS X 320 1.293 -2.346 -2.276 1.00 74.44 H new ATOM 0 HA CYS X 320 4.056 -2.981 -2.512 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.926 -4.068 -0.610 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.660 -4.134 -0.361 1.00 22.52 H new ATOM 161 N LYS X 321 4.223 -5.321 -3.403 1.00 61.45 N ATOM 162 CA LYS X 321 4.411 -6.732 -3.807 1.00 24.43 C ATOM 163 C LYS X 321 4.217 -7.650 -2.582 1.00 24.32 C ATOM 164 O LYS X 321 3.856 -8.824 -2.712 1.00 2.01 O ATOM 165 CB LYS X 321 5.822 -6.952 -4.423 1.00 22.41 C ATOM 166 CG LYS X 321 7.010 -6.582 -3.497 1.00 32.21 C ATOM 167 CD LYS X 321 8.399 -7.095 -3.974 1.00 24.21 C ATOM 168 CE LYS X 321 8.840 -6.593 -5.370 1.00 14.43 C ATOM 169 NZ LYS X 321 8.174 -7.317 -6.488 1.00 2.03 N ATOM 0 H LYS X 321 5.061 -4.749 -3.506 1.00 61.45 H new ATOM 0 HA LYS X 321 3.669 -6.978 -4.567 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.917 -8.000 -4.709 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.898 -6.364 -5.338 1.00 22.41 H new ATOM 0 HG2 LYS X 321 7.053 -5.497 -3.402 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.814 -6.981 -2.502 1.00 32.21 H new ATOM 0 HD2 LYS X 321 9.150 -6.795 -3.243 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.382 -8.185 -3.985 1.00 24.21 H new ATOM 0 HE2 LYS X 321 8.621 -5.528 -5.453 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.920 -6.704 -5.465 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 8.866 -7.503 -7.242 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 7.791 -8.219 -6.139 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 7.399 -6.735 -6.865 1.00 2.03 H new ATOM 183 N ASN X 322 4.459 -7.062 -1.395 1.00 11.13 N ATOM 184 CA ASN X 322 4.307 -7.727 -0.099 1.00 33.21 C ATOM 185 C ASN X 322 2.837 -8.092 0.161 1.00 23.53 C ATOM 186 O ASN X 322 2.528 -9.219 0.523 1.00 54.12 O ATOM 187 CB ASN X 322 4.808 -6.784 1.024 1.00 24.33 C ATOM 188 CG ASN X 322 6.243 -6.283 0.797 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.455 -5.298 0.089 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.233 -6.939 1.392 1.00 42.42 N ATOM 0 H ASN X 322 4.771 -6.094 -1.315 1.00 11.13 H new ATOM 0 HA ASN X 322 4.896 -8.644 -0.109 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.138 -5.927 1.096 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.760 -7.308 1.979 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.197 -6.630 1.268 1.00 42.42 H new ATOM 0 HD22 ASN X 322 7.029 -7.752 1.973 1.00 42.42 H new ATOM 197 N PHE X 323 1.932 -7.130 -0.115 1.00 43.23 N ATOM 198 CA PHE X 323 0.491 -7.239 0.224 1.00 13.13 C ATOM 199 C PHE X 323 -0.329 -7.956 -0.863 1.00 11.23 C ATOM 200 O PHE X 323 -1.566 -7.988 -0.785 1.00 64.41 O ATOM 201 CB PHE X 323 -0.092 -5.827 0.548 1.00 2.41 C ATOM 202 CG PHE X 323 0.151 -5.366 1.994 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.445 -5.192 2.492 1.00 61.13 C ATOM 204 CD2 PHE X 323 -0.918 -5.125 2.865 1.00 24.52 C ATOM 205 CE1 PHE X 323 1.658 -4.796 3.804 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.698 -4.727 4.172 1.00 0.24 C ATOM 207 CZ PHE X 323 0.589 -4.563 4.641 1.00 3.11 C ATOM 0 H PHE X 323 2.176 -6.255 -0.579 1.00 43.23 H new ATOM 0 HA PHE X 323 0.412 -7.865 1.113 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.348 -5.099 -0.133 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.165 -5.836 0.356 1.00 2.41 H new ATOM 0 HD1 PHE X 323 2.292 -5.369 1.846 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -1.931 -5.252 2.511 1.00 24.52 H new ATOM 0 HE1 PHE X 323 2.666 -4.670 4.171 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.537 -4.544 4.827 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.758 -4.253 5.662 1.00 3.11 H new ATOM 217 N ALA X 324 0.357 -8.551 -1.849 1.00 61.52 N ATOM 218 CA ALA X 324 -0.269 -9.470 -2.813 1.00 52.34 C ATOM 219 C ALA X 324 -0.705 -10.751 -2.066 1.00 3.52 C ATOM 220 O ALA X 324 0.129 -11.389 -1.416 1.00 41.33 O ATOM 221 CB ALA X 324 0.722 -9.803 -3.942 1.00 1.02 C ATOM 0 H ALA X 324 1.356 -8.411 -2.001 1.00 61.52 H new ATOM 0 HA ALA X 324 -1.145 -9.002 -3.263 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.251 -10.484 -4.651 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.010 -8.886 -4.456 1.00 1.02 H new ATOM 0 HB3 ALA X 324 1.609 -10.276 -3.520 1.00 1.02 H new ATOM 227 N ARG X 325 -2.020 -11.075 -2.115 1.00 62.31 N ATOM 228 CA ARG X 325 -2.607 -12.237 -1.397 1.00 51.02 C ATOM 229 C ARG X 325 -2.023 -13.565 -1.933 1.00 40.43 C ATOM 230 O ARG X 325 -2.071 -13.844 -3.141 1.00 11.44 O ATOM 231 CB ARG X 325 -4.174 -12.228 -1.450 1.00 60.22 C ATOM 232 CG ARG X 325 -4.851 -11.266 -0.437 1.00 41.54 C ATOM 233 CD ARG X 325 -4.593 -9.775 -0.721 1.00 5.13 C ATOM 234 NE ARG X 325 -5.206 -9.352 -1.990 1.00 72.25 N ATOM 235 CZ ARG X 325 -4.862 -8.268 -2.700 1.00 21.33 C ATOM 236 NH1 ARG X 325 -3.894 -7.457 -2.298 1.00 0.12 N ATOM 237 NH2 ARG X 325 -5.499 -8.000 -3.833 1.00 63.32 N ATOM 0 H ARG X 325 -2.704 -10.541 -2.651 1.00 62.31 H new ATOM 0 HA ARG X 325 -2.331 -12.150 -0.346 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -4.488 -11.954 -2.457 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -4.536 -13.240 -1.267 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -5.926 -11.446 -0.444 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -4.495 -11.501 0.566 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -4.993 -9.174 0.095 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -3.519 -9.591 -0.756 1.00 5.13 H new ATOM 0 HE ARG X 325 -5.957 -9.933 -2.361 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -3.393 -7.652 -1.431 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -3.650 -6.638 -2.855 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -6.244 -8.617 -4.157 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -5.244 -7.177 -4.379 1.00 63.32 H new ATOM 251 N GLY X 326 -1.474 -14.371 -1.003 1.00 23.35 N ATOM 252 CA GLY X 326 -0.659 -15.541 -1.331 1.00 31.14 C ATOM 253 C GLY X 326 0.810 -15.314 -0.998 1.00 25.12 C ATOM 254 O GLY X 326 1.587 -16.273 -0.883 1.00 22.34 O ATOM 0 H GLY X 326 -1.588 -14.222 -0.000 1.00 23.35 H new ATOM 0 HA2 GLY X 326 -1.027 -16.407 -0.781 1.00 31.14 H new ATOM 0 HA3 GLY X 326 -0.761 -15.770 -2.392 1.00 31.14 H new ATOM 258 N GLY X 327 1.193 -14.024 -0.867 1.00 24.21 N ATOM 259 CA GLY X 327 2.557 -13.617 -0.512 1.00 41.21 C ATOM 260 C GLY X 327 2.754 -13.479 0.997 1.00 0.32 C ATOM 261 O GLY X 327 1.985 -14.054 1.778 1.00 73.31 O ATOM 0 H GLY X 327 0.557 -13.239 -1.007 1.00 24.21 H new ATOM 0 HA2 GLY X 327 3.264 -14.349 -0.902 1.00 41.21 H new ATOM 0 HA3 GLY X 327 2.786 -12.666 -0.993 1.00 41.21 H new ATOM 265 N THR X 328 3.787 -12.709 1.406 1.00 74.45 N ATOM 266 CA THR X 328 4.140 -12.505 2.826 1.00 52.02 C ATOM 267 C THR X 328 3.044 -11.711 3.570 1.00 34.32 C ATOM 268 O THR X 328 2.740 -11.978 4.743 1.00 44.13 O ATOM 269 CB THR X 328 5.539 -11.797 2.967 1.00 65.34 C ATOM 270 OG1 THR X 328 5.883 -11.611 4.352 1.00 51.24 O ATOM 271 CG2 THR X 328 5.600 -10.437 2.243 1.00 24.43 C ATOM 0 H THR X 328 4.399 -12.212 0.759 1.00 74.45 H new ATOM 0 HA THR X 328 4.211 -13.489 3.290 1.00 52.02 H new ATOM 0 HB THR X 328 6.260 -12.461 2.490 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.756 -11.171 4.416 1.00 51.24 H new ATOM 0 HG21 THR X 328 6.589 -9.998 2.376 1.00 24.43 H new ATOM 0 HG22 THR X 328 5.408 -10.582 1.180 1.00 24.43 H new ATOM 0 HG23 THR X 328 4.847 -9.769 2.660 1.00 24.43 H new ATOM 279 N GLY X 329 2.440 -10.749 2.855 1.00 42.43 N ATOM 280 CA GLY X 329 1.388 -9.890 3.394 1.00 12.44 C ATOM 281 C GLY X 329 1.882 -8.759 4.288 1.00 3.30 C ATOM 282 O GLY X 329 1.091 -7.889 4.665 1.00 41.43 O ATOM 0 H GLY X 329 2.673 -10.549 1.882 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.829 -9.460 2.563 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.691 -10.506 3.963 1.00 12.44 H new ATOM 286 N PHE X 330 3.179 -8.773 4.651 1.00 64.43 N ATOM 287 CA PHE X 330 3.794 -7.757 5.526 1.00 60.34 C ATOM 288 C PHE X 330 4.891 -6.992 4.763 1.00 52.13 C ATOM 289 O PHE X 330 5.677 -7.607 4.037 1.00 51.01 O ATOM 290 CB PHE X 330 4.362 -8.455 6.794 1.00 24.40 C ATOM 291 CG PHE X 330 4.756 -7.500 7.916 1.00 20.54 C ATOM 292 CD1 PHE X 330 3.773 -6.827 8.646 1.00 13.34 C ATOM 293 CD2 PHE X 330 6.095 -7.257 8.232 1.00 12.42 C ATOM 294 CE1 PHE X 330 4.115 -5.957 9.660 1.00 71.43 C ATOM 295 CE2 PHE X 330 6.433 -6.385 9.250 1.00 12.45 C ATOM 296 CZ PHE X 330 5.443 -5.731 9.956 1.00 14.02 C ATOM 0 H PHE X 330 3.833 -9.493 4.344 1.00 64.43 H new ATOM 0 HA PHE X 330 3.044 -7.030 5.836 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.617 -9.154 7.173 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.235 -9.043 6.510 1.00 24.40 H new ATOM 0 HD1 PHE X 330 2.731 -6.990 8.413 1.00 13.34 H new ATOM 0 HD2 PHE X 330 6.874 -7.756 7.675 1.00 12.42 H new ATOM 0 HE1 PHE X 330 3.343 -5.453 10.222 1.00 71.43 H new ATOM 0 HE2 PHE X 330 7.472 -6.215 9.493 1.00 12.45 H new ATOM 0 HZ PHE X 330 5.709 -5.040 10.742 1.00 14.02 H new ATOM 306 N CYS X 331 4.941 -5.657 4.922 1.00 15.04 N ATOM 307 CA CYS X 331 6.033 -4.824 4.372 1.00 3.22 C ATOM 308 C CYS X 331 7.173 -4.675 5.406 1.00 1.03 C ATOM 309 O CYS X 331 6.887 -4.614 6.605 1.00 52.24 O ATOM 310 CB CYS X 331 5.497 -3.438 3.963 1.00 40.12 C ATOM 311 SG CYS X 331 4.292 -3.485 2.613 1.00 41.23 S ATOM 0 H CYS X 331 4.234 -5.126 5.430 1.00 15.04 H new ATOM 0 HA CYS X 331 6.431 -5.318 3.486 1.00 3.22 H new ATOM 0 HB2 CYS X 331 5.036 -2.967 4.831 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.336 -2.808 3.666 1.00 40.12 H new ATOM 316 N PRO X 332 8.475 -4.573 4.960 1.00 60.21 N ATOM 317 CA PRO X 332 9.639 -4.455 5.891 1.00 40.42 C ATOM 318 C PRO X 332 9.605 -3.158 6.728 1.00 65.51 C ATOM 319 O PRO X 332 10.170 -3.091 7.825 1.00 3.44 O ATOM 320 CB PRO X 332 10.865 -4.498 4.940 1.00 60.13 C ATOM 321 CG PRO X 332 10.338 -4.058 3.603 1.00 62.31 C ATOM 322 CD PRO X 332 8.916 -4.574 3.531 1.00 23.20 C ATOM 0 HA PRO X 332 9.651 -5.247 6.640 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.658 -3.836 5.289 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.288 -5.501 4.887 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.365 -2.972 3.510 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.943 -4.463 2.792 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.286 -3.932 2.916 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.872 -5.573 3.098 1.00 23.20 H new ATOM 330 N TYR X 333 8.948 -2.130 6.180 1.00 23.43 N ATOM 331 CA TYR X 333 8.725 -0.847 6.866 1.00 4.35 C ATOM 332 C TYR X 333 7.353 -0.838 7.566 1.00 12.03 C ATOM 333 O TYR X 333 7.141 -0.069 8.516 1.00 20.54 O ATOM 334 CB TYR X 333 8.840 0.314 5.852 1.00 12.04 C ATOM 335 CG TYR X 333 10.250 0.467 5.249 1.00 54.11 C ATOM 336 CD1 TYR X 333 10.691 -0.386 4.234 1.00 25.25 C ATOM 337 CD2 TYR X 333 11.136 1.443 5.708 1.00 63.51 C ATOM 338 CE1 TYR X 333 11.956 -0.277 3.701 1.00 55.41 C ATOM 339 CE2 TYR X 333 12.406 1.560 5.170 1.00 54.21 C ATOM 340 CZ TYR X 333 12.812 0.695 4.166 1.00 2.41 C ATOM 341 OH TYR X 333 14.085 0.801 3.642 1.00 24.31 O ATOM 0 H TYR X 333 8.552 -2.163 5.241 1.00 23.43 H new ATOM 0 HA TYR X 333 9.489 -0.715 7.633 1.00 4.35 H new ATOM 0 HB2 TYR X 333 8.124 0.154 5.046 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.561 1.245 6.345 1.00 12.04 H new ATOM 0 HD1 TYR X 333 10.024 -1.148 3.859 1.00 25.25 H new ATOM 0 HD2 TYR X 333 10.826 2.116 6.494 1.00 63.51 H new ATOM 0 HE1 TYR X 333 12.275 -0.952 2.921 1.00 55.41 H new ATOM 0 HE2 TYR X 333 13.079 2.323 5.532 1.00 54.21 H new ATOM 0 HH TYR X 333 14.558 1.539 4.080 1.00 24.31 H new ATOM 351 N GLY X 334 6.430 -1.689 7.069 1.00 74.52 N ATOM 352 CA GLY X 334 5.076 -1.805 7.611 1.00 55.33 C ATOM 353 C GLY X 334 4.271 -0.517 7.481 1.00 53.34 C ATOM 354 O GLY X 334 3.842 -0.168 6.382 1.00 22.43 O ATOM 0 H GLY X 334 6.611 -2.311 6.281 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.551 -2.609 7.095 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.134 -2.086 8.662 1.00 55.33 H new ATOM 358 N LEU X 335 4.127 0.207 8.607 1.00 12.54 N ATOM 359 CA LEU X 335 3.397 1.492 8.681 1.00 4.42 C ATOM 360 C LEU X 335 4.103 2.567 7.834 1.00 43.42 C ATOM 361 O LEU X 335 3.463 3.429 7.220 1.00 35.31 O ATOM 362 CB LEU X 335 3.300 1.944 10.168 1.00 14.14 C ATOM 363 CG LEU X 335 2.499 3.257 10.459 1.00 3.33 C ATOM 364 CD1 LEU X 335 1.013 3.126 10.064 1.00 71.21 C ATOM 365 CD2 LEU X 335 2.644 3.676 11.933 1.00 75.42 C ATOM 0 H LEU X 335 4.518 -0.085 9.503 1.00 12.54 H new ATOM 0 HA LEU X 335 2.392 1.357 8.280 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.844 1.135 10.739 1.00 14.14 H new ATOM 0 HB3 LEU X 335 4.313 2.073 10.550 1.00 14.14 H new ATOM 0 HG LEU X 335 2.929 4.042 9.837 1.00 3.33 H new ATOM 0 HD11 LEU X 335 0.495 4.060 10.283 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.937 2.910 8.998 1.00 71.21 H new ATOM 0 HD13 LEU X 335 0.556 2.315 10.632 1.00 71.21 H new ATOM 0 HD21 LEU X 335 2.078 4.591 12.109 1.00 75.42 H new ATOM 0 HD22 LEU X 335 2.261 2.883 12.576 1.00 75.42 H new ATOM 0 HD23 LEU X 335 3.696 3.851 12.160 1.00 75.42 H new ATOM 377 N ARG X 336 5.439 2.453 7.769 1.00 4.41 N ATOM 378 CA ARG X 336 6.318 3.441 7.127 1.00 64.22 C ATOM 379 C ARG X 336 6.586 3.097 5.640 1.00 0.30 C ATOM 380 O ARG X 336 7.538 3.615 5.048 1.00 52.02 O ATOM 381 CB ARG X 336 7.655 3.500 7.924 1.00 23.12 C ATOM 382 CG ARG X 336 7.510 3.760 9.444 1.00 61.43 C ATOM 383 CD ARG X 336 6.851 5.112 9.763 1.00 71.53 C ATOM 384 NE ARG X 336 7.614 6.253 9.211 1.00 3.12 N ATOM 385 CZ ARG X 336 8.261 7.183 9.939 1.00 13.22 C ATOM 386 NH1 ARG X 336 8.250 7.141 11.273 1.00 62.11 N ATOM 387 NH2 ARG X 336 8.904 8.170 9.322 1.00 61.12 N ATOM 0 H ARG X 336 5.945 1.661 8.166 1.00 4.41 H new ATOM 0 HA ARG X 336 5.826 4.413 7.140 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.185 2.558 7.782 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.279 4.284 7.496 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.918 2.960 9.889 1.00 61.43 H new ATOM 0 HG3 ARG X 336 8.495 3.724 9.909 1.00 61.43 H new ATOM 0 HD2 ARG X 336 5.839 5.125 9.358 1.00 71.53 H new ATOM 0 HD3 ARG X 336 6.764 5.225 10.844 1.00 71.53 H new ATOM 0 HE ARG X 336 7.653 6.343 8.196 1.00 3.12 H new ATOM 0 HH11 ARG X 336 7.746 6.397 11.756 1.00 62.11 H new ATOM 0 HH12 ARG X 336 8.745 7.853 11.810 1.00 62.11 H new ATOM 0 HH21 ARG X 336 8.905 8.219 8.303 1.00 61.12 H new ATOM 0 HH22 ARG X 336 9.396 8.878 9.868 1.00 61.12 H new ATOM 401 N CYS X 337 5.747 2.226 5.052 1.00 42.44 N ATOM 402 CA CYS X 337 5.890 1.770 3.655 1.00 2.33 C ATOM 403 C CYS X 337 5.324 2.819 2.671 1.00 43.43 C ATOM 404 O CYS X 337 4.143 3.182 2.755 1.00 20.10 O ATOM 405 CB CYS X 337 5.158 0.424 3.506 1.00 74.14 C ATOM 406 SG CYS X 337 5.210 -0.297 1.842 1.00 15.14 S ATOM 0 H CYS X 337 4.947 1.816 5.533 1.00 42.44 H new ATOM 0 HA CYS X 337 6.946 1.643 3.416 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.592 -0.288 4.208 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.116 0.561 3.794 1.00 74.14 H new ATOM 411 N GLU X 338 6.186 3.311 1.748 1.00 34.14 N ATOM 412 CA GLU X 338 5.800 4.318 0.727 1.00 23.31 C ATOM 413 C GLU X 338 4.922 3.683 -0.363 1.00 62.13 C ATOM 414 O GLU X 338 4.185 4.384 -1.065 1.00 13.31 O ATOM 415 CB GLU X 338 7.030 5.006 0.071 1.00 12.21 C ATOM 416 CG GLU X 338 8.085 5.565 1.060 1.00 24.52 C ATOM 417 CD GLU X 338 9.241 4.589 1.324 1.00 34.20 C ATOM 418 OE1 GLU X 338 9.074 3.649 2.134 1.00 43.34 O ATOM 419 OE2 GLU X 338 10.307 4.733 0.692 1.00 41.04 O ATOM 0 H GLU X 338 7.163 3.024 1.689 1.00 34.14 H new ATOM 0 HA GLU X 338 5.232 5.086 1.252 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.519 4.288 -0.587 1.00 12.21 H new ATOM 0 HB3 GLU X 338 6.676 5.824 -0.557 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.488 6.497 0.664 1.00 24.52 H new ATOM 0 HG3 GLU X 338 7.597 5.805 2.005 1.00 24.52 H new ATOM 426 N PHE X 339 5.051 2.356 -0.522 1.00 14.42 N ATOM 427 CA PHE X 339 4.094 1.556 -1.285 1.00 1.05 C ATOM 428 C PHE X 339 2.793 1.477 -0.467 1.00 62.15 C ATOM 429 O PHE X 339 2.780 0.885 0.627 1.00 54.23 O ATOM 430 CB PHE X 339 4.633 0.128 -1.550 1.00 31.22 C ATOM 431 CG PHE X 339 5.882 0.049 -2.417 1.00 32.51 C ATOM 432 CD1 PHE X 339 7.155 -0.002 -1.844 1.00 12.35 C ATOM 433 CD2 PHE X 339 5.782 0.012 -3.808 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.281 -0.092 -2.636 1.00 4.41 C ATOM 435 CE2 PHE X 339 6.911 -0.076 -4.595 1.00 32.23 C ATOM 436 CZ PHE X 339 8.161 -0.127 -4.012 1.00 22.13 C ATOM 0 H PHE X 339 5.819 1.815 -0.125 1.00 14.42 H new ATOM 0 HA PHE X 339 3.922 2.024 -2.254 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.847 -0.344 -0.591 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.845 -0.457 -2.025 1.00 31.22 H new ATOM 0 HD1 PHE X 339 7.259 0.029 -0.769 1.00 12.35 H new ATOM 0 HD2 PHE X 339 4.809 0.053 -4.274 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.259 -0.135 -2.179 1.00 4.41 H new ATOM 0 HE2 PHE X 339 6.817 -0.105 -5.670 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.044 -0.194 -4.630 1.00 22.13 H new ATOM 446 N VAL X 340 1.727 2.104 -0.975 1.00 51.32 N ATOM 447 CA VAL X 340 0.458 2.203 -0.250 1.00 45.13 C ATOM 448 C VAL X 340 -0.292 0.851 -0.299 1.00 44.32 C ATOM 449 O VAL X 340 -0.218 0.110 -1.296 1.00 2.03 O ATOM 450 CB VAL X 340 -0.426 3.377 -0.805 1.00 45.02 C ATOM 451 CG1 VAL X 340 -1.079 3.034 -2.164 1.00 21.34 C ATOM 452 CG2 VAL X 340 -1.461 3.843 0.242 1.00 64.22 C ATOM 0 H VAL X 340 1.719 2.553 -1.891 1.00 51.32 H new ATOM 0 HA VAL X 340 0.673 2.433 0.793 1.00 45.13 H new ATOM 0 HB VAL X 340 0.241 4.217 -0.997 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -1.679 3.879 -2.503 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -0.302 2.823 -2.898 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.718 2.158 -2.050 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -2.057 4.656 -0.172 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -2.115 3.011 0.503 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -0.943 4.192 1.135 1.00 64.22 H new ATOM 462 N HIS X 341 -0.986 0.535 0.795 1.00 2.12 N ATOM 463 CA HIS X 341 -1.643 -0.765 0.997 1.00 2.31 C ATOM 464 C HIS X 341 -3.077 -0.718 0.458 1.00 43.14 C ATOM 465 O HIS X 341 -3.763 0.298 0.638 1.00 63.54 O ATOM 466 CB HIS X 341 -1.600 -1.133 2.502 1.00 64.31 C ATOM 467 CG HIS X 341 -0.196 -1.106 3.044 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.138 -0.699 4.311 1.00 1.10 N ATOM 469 CD2 HIS X 341 0.972 -1.426 2.434 1.00 4.15 C ATOM 470 CE1 HIS X 341 1.470 -0.751 4.420 1.00 14.20 C ATOM 471 NE2 HIS X 341 2.031 -1.191 3.292 1.00 0.33 N ATOM 0 H HIS X 341 -1.111 1.179 1.576 1.00 2.12 H new ATOM 0 HA HIS X 341 -1.114 -1.542 0.444 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.220 -0.435 3.065 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -2.026 -2.126 2.646 1.00 64.31 H new ATOM 0 HD1 HIS X 341 -0.514 -0.408 5.040 1.00 1.10 H new ATOM 0 HD2 HIS X 341 1.062 -1.808 1.428 1.00 4.15 H new ATOM 0 HE1 HIS X 341 2.021 -0.473 5.307 1.00 14.20 H new ATOM 479 N PRO X 342 -3.557 -1.809 -0.222 1.00 14.14 N ATOM 480 CA PRO X 342 -4.880 -1.806 -0.894 1.00 0.44 C ATOM 481 C PRO X 342 -6.054 -1.813 0.114 1.00 3.13 C ATOM 482 O PRO X 342 -7.160 -1.374 -0.206 1.00 53.25 O ATOM 483 CB PRO X 342 -4.841 -3.096 -1.744 1.00 1.03 C ATOM 484 CG PRO X 342 -3.941 -4.019 -0.976 1.00 51.23 C ATOM 485 CD PRO X 342 -2.866 -3.127 -0.379 1.00 24.40 C ATOM 0 HA PRO X 342 -5.049 -0.907 -1.486 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.837 -3.522 -1.866 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.452 -2.902 -2.744 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.491 -4.547 -0.197 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.506 -4.777 -1.628 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.511 -3.511 0.577 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.998 -3.050 -1.034 1.00 24.40 H new ATOM 493 N THR X 343 -5.780 -2.313 1.334 1.00 54.13 N ATOM 494 CA THR X 343 -6.765 -2.416 2.426 1.00 63.11 C ATOM 495 C THR X 343 -7.158 -1.034 2.982 1.00 55.21 C ATOM 496 O THR X 343 -8.278 -0.845 3.485 1.00 51.21 O ATOM 497 CB THR X 343 -6.181 -3.330 3.553 1.00 22.34 C ATOM 498 OG1 THR X 343 -4.882 -2.845 3.943 1.00 11.41 O ATOM 499 CG2 THR X 343 -6.052 -4.791 3.082 1.00 24.11 C ATOM 0 H THR X 343 -4.856 -2.661 1.591 1.00 54.13 H new ATOM 0 HA THR X 343 -7.678 -2.860 2.030 1.00 63.11 H new ATOM 0 HB THR X 343 -6.867 -3.299 4.400 1.00 22.34 H new ATOM 0 HG1 THR X 343 -4.982 -2.006 4.439 1.00 11.41 H new ATOM 0 HG21 THR X 343 -5.643 -5.399 3.889 1.00 24.11 H new ATOM 0 HG22 THR X 343 -7.035 -5.172 2.803 1.00 24.11 H new ATOM 0 HG23 THR X 343 -5.387 -4.838 2.220 1.00 24.11 H new ATOM 507 N ASP X 344 -6.215 -0.080 2.877 1.00 51.33 N ATOM 508 CA ASP X 344 -6.409 1.314 3.297 1.00 52.31 C ATOM 509 C ASP X 344 -5.413 2.210 2.536 1.00 4.34 C ATOM 510 O ASP X 344 -4.217 2.287 2.858 1.00 31.43 O ATOM 511 CB ASP X 344 -6.267 1.476 4.841 1.00 71.23 C ATOM 512 CG ASP X 344 -4.934 0.949 5.410 1.00 32.14 C ATOM 513 OD1 ASP X 344 -4.762 -0.287 5.492 1.00 3.12 O ATOM 514 OD2 ASP X 344 -4.046 1.757 5.761 1.00 21.32 O ATOM 0 H ASP X 344 -5.287 -0.261 2.493 1.00 51.33 H new ATOM 0 HA ASP X 344 -7.425 1.622 3.051 1.00 52.31 H new ATOM 0 HB2 ASP X 344 -6.366 2.531 5.095 1.00 71.23 H new ATOM 0 HB3 ASP X 344 -7.090 0.952 5.328 1.00 71.23 H new ATOM 519 N LYS X 345 -5.908 2.844 1.463 1.00 23.42 N ATOM 520 CA LYS X 345 -5.081 3.694 0.603 1.00 43.43 C ATOM 521 C LYS X 345 -5.136 5.159 1.088 1.00 71.32 C ATOM 522 O LYS X 345 -6.139 5.851 0.883 1.00 64.25 O ATOM 523 CB LYS X 345 -5.526 3.601 -0.884 1.00 1.51 C ATOM 524 CG LYS X 345 -4.535 4.270 -1.894 1.00 31.12 C ATOM 525 CD LYS X 345 -5.226 5.137 -2.964 1.00 24.10 C ATOM 526 CE LYS X 345 -5.955 6.355 -2.356 1.00 40.03 C ATOM 527 NZ LYS X 345 -5.039 7.235 -1.584 1.00 35.11 N ATOM 0 H LYS X 345 -6.883 2.781 1.171 1.00 23.42 H new ATOM 0 HA LYS X 345 -4.053 3.336 0.667 1.00 43.43 H new ATOM 0 HB2 LYS X 345 -5.645 2.551 -1.151 1.00 1.51 H new ATOM 0 HB3 LYS X 345 -6.505 4.069 -0.989 1.00 1.51 H new ATOM 0 HG2 LYS X 345 -3.829 4.888 -1.340 1.00 31.12 H new ATOM 0 HG3 LYS X 345 -3.956 3.491 -2.390 1.00 31.12 H new ATOM 0 HD2 LYS X 345 -4.483 5.483 -3.682 1.00 24.10 H new ATOM 0 HD3 LYS X 345 -5.942 4.527 -3.515 1.00 24.10 H new ATOM 0 HE2 LYS X 345 -6.422 6.932 -3.155 1.00 40.03 H new ATOM 0 HE3 LYS X 345 -6.756 6.007 -1.704 1.00 40.03 H new ATOM 0 HZ1 LYS X 345 -5.223 7.121 -0.567 1.00 35.11 H new ATOM 0 HZ2 LYS X 345 -4.053 6.975 -1.789 1.00 35.11 H new ATOM 0 HZ3 LYS X 345 -5.199 8.226 -1.855 1.00 35.11 H new ATOM 541 N GLU X 346 -4.074 5.606 1.769 1.00 15.31 N ATOM 542 CA GLU X 346 -3.858 7.031 2.093 1.00 13.10 C ATOM 543 C GLU X 346 -2.660 7.537 1.255 1.00 72.15 C ATOM 544 O GLU X 346 -1.503 7.437 1.720 1.00 32.31 O ATOM 545 CB GLU X 346 -3.628 7.221 3.626 1.00 74.32 C ATOM 546 CG GLU X 346 -4.822 6.839 4.523 1.00 73.24 C ATOM 547 CD GLU X 346 -4.496 6.940 6.022 1.00 11.21 C ATOM 548 OE1 GLU X 346 -4.493 8.057 6.573 1.00 33.12 O ATOM 549 OE2 GLU X 346 -4.213 5.908 6.657 1.00 62.32 O ATOM 550 OXT GLU X 346 -2.882 7.976 0.103 1.00 34.27 O ATOM 0 H GLU X 346 -3.336 4.993 2.114 1.00 15.31 H new ATOM 0 HA GLU X 346 -4.741 7.619 1.842 1.00 13.10 H new ATOM 0 HB2 GLU X 346 -2.765 6.625 3.924 1.00 74.32 H new ATOM 0 HB3 GLU X 346 -3.374 8.265 3.812 1.00 74.32 H new ATOM 0 HG2 GLU X 346 -5.666 7.490 4.294 1.00 73.24 H new ATOM 0 HG3 GLU X 346 -5.134 5.821 4.291 1.00 73.24 H new TER 557 GLU X 346 HETATM 558 ZN ZN X 401 3.548 -1.630 1.986 1.00 32.11 ZN