USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 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 Set 1.1: X 313 ASN : amide:sc= 0.181 K(o=0.4,f=1.6) USER MOD Set 1.2: X 317 THR OG1 : rot 120:sc= 0.219 USER MOD Single : X 312 ASN : amide:sc= -0.209 K(o=-0.21,f=0.99) USER MOD Single : X 314 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0441) USER MOD Single : X 315 TYR OH : rot 180:sc= 0 USER MOD Single : X 316 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000238) USER MOD Single : X 318 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0183) USER MOD Single : X 321 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 322 ASN : amide:sc= -0.245 K(o=-0.25,f=-4.6!) USER MOD Single : X 328 THR OG1 : rot 129:sc= 0.259 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD Single : X 343 THR OG1 : rot 180:sc= 0 USER MOD Single : X 345 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN X 312 -11.051 9.647 -7.551 1.00 1.00 N ATOM 2 CA ASN X 312 -10.675 8.357 -8.164 1.00 64.21 C ATOM 3 C ASN X 312 -9.283 7.942 -7.644 1.00 74.42 C ATOM 4 O ASN X 312 -9.176 7.133 -6.714 1.00 42.43 O ATOM 5 CB ASN X 312 -10.718 8.440 -9.719 1.00 54.43 C ATOM 6 CG ASN X 312 -12.086 8.834 -10.297 1.00 42.31 C ATOM 7 OD1 ASN X 312 -12.882 9.524 -9.656 1.00 43.02 O ATOM 8 ND2 ASN X 312 -12.356 8.421 -11.527 1.00 34.14 N ATOM 0 HA ASN X 312 -11.396 7.592 -7.878 1.00 64.21 H new ATOM 0 HB2 ASN X 312 -9.974 9.164 -10.053 1.00 54.43 H new ATOM 0 HB3 ASN X 312 -10.428 7.473 -10.130 1.00 54.43 H new ATOM 0 HD21 ASN X 312 -13.241 8.673 -11.967 1.00 34.14 H new ATOM 0 HD22 ASN X 312 -11.679 7.851 -12.034 1.00 34.14 H new ATOM 17 N ASN X 313 -8.215 8.531 -8.226 1.00 33.23 N ATOM 18 CA ASN X 313 -6.813 8.260 -7.825 1.00 12.10 C ATOM 19 C ASN X 313 -5.984 9.558 -7.891 1.00 40.55 C ATOM 20 O ASN X 313 -6.075 10.316 -8.861 1.00 4.22 O ATOM 21 CB ASN X 313 -6.161 7.169 -8.727 1.00 0.42 C ATOM 22 CG ASN X 313 -6.744 5.765 -8.517 1.00 42.34 C ATOM 23 OD1 ASN X 313 -7.713 5.369 -9.166 1.00 25.13 O ATOM 24 ND2 ASN X 313 -6.165 5.003 -7.605 1.00 41.52 N ATOM 0 H ASN X 313 -8.298 9.207 -8.986 1.00 33.23 H new ATOM 0 HA ASN X 313 -6.825 7.887 -6.801 1.00 12.10 H new ATOM 0 HB2 ASN X 313 -6.286 7.452 -9.772 1.00 0.42 H new ATOM 0 HB3 ASN X 313 -5.089 7.141 -8.531 1.00 0.42 H new ATOM 0 HD21 ASN X 313 -6.520 4.064 -7.425 1.00 41.52 H new ATOM 0 HD22 ASN X 313 -5.364 5.354 -7.081 1.00 41.52 H new ATOM 31 N LYS X 314 -5.213 9.814 -6.819 1.00 20.43 N ATOM 32 CA LYS X 314 -4.174 10.868 -6.766 1.00 31.13 C ATOM 33 C LYS X 314 -2.798 10.284 -7.139 1.00 41.12 C ATOM 34 O LYS X 314 -1.762 10.877 -6.808 1.00 43.13 O ATOM 35 CB LYS X 314 -4.129 11.530 -5.346 1.00 43.21 C ATOM 36 CG LYS X 314 -5.252 12.558 -5.075 1.00 73.52 C ATOM 37 CD LYS X 314 -5.162 13.787 -6.013 1.00 71.11 C ATOM 38 CE LYS X 314 -6.268 14.828 -5.754 1.00 44.23 C ATOM 39 NZ LYS X 314 -7.628 14.269 -5.983 1.00 52.23 N ATOM 0 H LYS X 314 -5.293 9.288 -5.949 1.00 20.43 H new ATOM 0 HA LYS X 314 -4.429 11.640 -7.492 1.00 31.13 H new ATOM 0 HB2 LYS X 314 -4.185 10.745 -4.592 1.00 43.21 H new ATOM 0 HB3 LYS X 314 -3.165 12.024 -5.221 1.00 43.21 H new ATOM 0 HG2 LYS X 314 -6.221 12.076 -5.203 1.00 73.52 H new ATOM 0 HG3 LYS X 314 -5.195 12.890 -4.038 1.00 73.52 H new ATOM 0 HD2 LYS X 314 -4.189 14.261 -5.888 1.00 71.11 H new ATOM 0 HD3 LYS X 314 -5.223 13.451 -7.048 1.00 71.11 H new ATOM 0 HE2 LYS X 314 -6.193 15.188 -4.728 1.00 44.23 H new ATOM 0 HE3 LYS X 314 -6.116 15.688 -6.406 1.00 44.23 H new ATOM 0 HZ1 LYS X 314 -8.333 15.031 -5.914 1.00 52.23 H new ATOM 0 HZ2 LYS X 314 -7.673 13.841 -6.930 1.00 52.23 H new ATOM 0 HZ3 LYS X 314 -7.831 13.544 -5.266 1.00 52.23 H new ATOM 53 N TYR X 315 -2.814 9.088 -7.782 1.00 31.10 N ATOM 54 CA TYR X 315 -1.635 8.426 -8.390 1.00 5.35 C ATOM 55 C TYR X 315 -0.801 7.659 -7.334 1.00 62.23 C ATOM 56 O TYR X 315 -0.127 6.687 -7.677 1.00 13.32 O ATOM 57 CB TYR X 315 -0.781 9.436 -9.224 1.00 64.44 C ATOM 58 CG TYR X 315 0.136 8.826 -10.292 1.00 72.11 C ATOM 59 CD1 TYR X 315 1.529 8.849 -10.167 1.00 25.14 C ATOM 60 CD2 TYR X 315 -0.400 8.265 -11.455 1.00 53.01 C ATOM 61 CE1 TYR X 315 2.342 8.333 -11.156 1.00 20.13 C ATOM 62 CE2 TYR X 315 0.412 7.743 -12.440 1.00 11.02 C ATOM 63 CZ TYR X 315 1.780 7.783 -12.290 1.00 5.22 C ATOM 64 OH TYR X 315 2.593 7.279 -13.283 1.00 32.41 O ATOM 0 H TYR X 315 -3.670 8.545 -7.894 1.00 31.10 H new ATOM 0 HA TYR X 315 -1.999 7.675 -9.092 1.00 5.35 H new ATOM 0 HB2 TYR X 315 -1.459 10.136 -9.713 1.00 64.44 H new ATOM 0 HB3 TYR X 315 -0.167 10.016 -8.535 1.00 64.44 H new ATOM 0 HD1 TYR X 315 1.976 9.278 -9.282 1.00 25.14 H new ATOM 0 HD2 TYR X 315 -1.472 8.240 -11.585 1.00 53.01 H new ATOM 0 HE1 TYR X 315 3.416 8.360 -11.043 1.00 20.13 H new ATOM 0 HE2 TYR X 315 -0.024 7.305 -13.326 1.00 11.02 H new ATOM 0 HH TYR X 315 2.040 6.928 -14.012 1.00 32.41 H new ATOM 74 N LYS X 316 -0.855 8.095 -6.046 1.00 35.34 N ATOM 75 CA LYS X 316 -0.275 7.343 -4.912 1.00 24.30 C ATOM 76 C LYS X 316 -1.230 6.196 -4.495 1.00 43.02 C ATOM 77 O LYS X 316 -1.960 6.297 -3.502 1.00 42.31 O ATOM 78 CB LYS X 316 0.017 8.272 -3.688 1.00 31.35 C ATOM 79 CG LYS X 316 1.161 9.297 -3.861 1.00 15.11 C ATOM 80 CD LYS X 316 1.447 10.071 -2.548 1.00 20.35 C ATOM 81 CE LYS X 316 2.614 11.070 -2.667 1.00 33.32 C ATOM 82 NZ LYS X 316 2.344 12.160 -3.644 1.00 41.41 N ATOM 0 H LYS X 316 -1.299 8.971 -5.772 1.00 35.34 H new ATOM 0 HA LYS X 316 0.676 6.924 -5.242 1.00 24.30 H new ATOM 0 HB2 LYS X 316 -0.896 8.816 -3.447 1.00 31.35 H new ATOM 0 HB3 LYS X 316 0.249 7.643 -2.829 1.00 31.35 H new ATOM 0 HG2 LYS X 316 2.066 8.781 -4.183 1.00 15.11 H new ATOM 0 HG3 LYS X 316 0.900 10.003 -4.649 1.00 15.11 H new ATOM 0 HD2 LYS X 316 0.547 10.609 -2.249 1.00 20.35 H new ATOM 0 HD3 LYS X 316 1.670 9.357 -1.755 1.00 20.35 H new ATOM 0 HE2 LYS X 316 2.813 11.507 -1.688 1.00 33.32 H new ATOM 0 HE3 LYS X 316 3.515 10.535 -2.967 1.00 33.32 H new ATOM 0 HZ1 LYS X 316 3.155 12.811 -3.671 1.00 41.41 H new ATOM 0 HZ2 LYS X 316 2.197 11.751 -4.589 1.00 41.41 H new ATOM 0 HZ3 LYS X 316 1.491 12.681 -3.356 1.00 41.41 H new ATOM 96 N THR X 317 -1.262 5.143 -5.312 1.00 5.34 N ATOM 97 CA THR X 317 -1.955 3.880 -5.012 1.00 22.44 C ATOM 98 C THR X 317 -1.072 2.746 -5.540 1.00 51.32 C ATOM 99 O THR X 317 -1.415 2.039 -6.491 1.00 34.34 O ATOM 100 CB THR X 317 -3.406 3.830 -5.625 1.00 52.33 C ATOM 101 OG1 THR X 317 -3.428 4.525 -6.886 1.00 1.11 O ATOM 102 CG2 THR X 317 -4.467 4.429 -4.683 1.00 53.43 C ATOM 0 H THR X 317 -0.799 5.139 -6.221 1.00 5.34 H new ATOM 0 HA THR X 317 -2.101 3.781 -3.936 1.00 22.44 H new ATOM 0 HB THR X 317 -3.658 2.779 -5.770 1.00 52.33 H new ATOM 0 HG1 THR X 317 -3.698 3.906 -7.596 1.00 1.11 H new ATOM 0 HG21 THR X 317 -5.448 4.369 -5.155 1.00 53.43 H new ATOM 0 HG22 THR X 317 -4.480 3.870 -3.747 1.00 53.43 H new ATOM 0 HG23 THR X 317 -4.225 5.472 -4.480 1.00 53.43 H new ATOM 110 N LYS X 318 0.121 2.654 -4.943 1.00 52.32 N ATOM 111 CA LYS X 318 1.150 1.691 -5.338 1.00 14.22 C ATOM 112 C LYS X 318 1.033 0.453 -4.449 1.00 61.43 C ATOM 113 O LYS X 318 1.649 0.403 -3.385 1.00 74.12 O ATOM 114 CB LYS X 318 2.555 2.359 -5.219 1.00 43.24 C ATOM 115 CG LYS X 318 2.690 3.680 -6.006 1.00 51.23 C ATOM 116 CD LYS X 318 2.424 3.510 -7.522 1.00 33.32 C ATOM 117 CE LYS X 318 2.455 4.849 -8.278 1.00 45.52 C ATOM 118 NZ LYS X 318 3.776 5.528 -8.179 1.00 3.40 N ATOM 0 H LYS X 318 0.400 3.252 -4.165 1.00 52.32 H new ATOM 0 HA LYS X 318 1.015 1.382 -6.375 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.767 2.551 -4.167 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.311 1.658 -5.573 1.00 43.24 H new ATOM 0 HG2 LYS X 318 1.992 4.412 -5.600 1.00 51.23 H new ATOM 0 HG3 LYS X 318 3.693 4.082 -5.861 1.00 51.23 H new ATOM 0 HD2 LYS X 318 3.171 2.839 -7.946 1.00 33.32 H new ATOM 0 HD3 LYS X 318 1.453 3.037 -7.667 1.00 33.32 H new ATOM 0 HE2 LYS X 318 2.217 4.676 -9.327 1.00 45.52 H new ATOM 0 HE3 LYS X 318 1.682 5.506 -7.880 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 3.762 6.400 -8.746 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 3.971 5.765 -7.185 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 4.519 4.895 -8.536 1.00 3.40 H new ATOM 132 N LEU X 319 0.179 -0.512 -4.861 1.00 52.45 N ATOM 133 CA LEU X 319 -0.039 -1.752 -4.091 1.00 44.11 C ATOM 134 C LEU X 319 1.287 -2.520 -4.015 1.00 64.21 C ATOM 135 O LEU X 319 1.873 -2.868 -5.053 1.00 54.01 O ATOM 136 CB LEU X 319 -1.194 -2.616 -4.699 1.00 33.14 C ATOM 137 CG LEU X 319 -1.755 -3.795 -3.808 1.00 54.15 C ATOM 138 CD1 LEU X 319 -3.202 -4.172 -4.202 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.862 -5.053 -3.849 1.00 12.40 C ATOM 0 H LEU X 319 -0.368 -0.453 -5.720 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.361 -1.503 -3.080 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -2.023 -1.951 -4.941 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.841 -3.040 -5.639 1.00 33.14 H new ATOM 0 HG LEU X 319 -1.752 -3.416 -2.786 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -3.552 -4.986 -3.567 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -3.852 -3.306 -4.073 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -3.224 -4.490 -5.244 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.297 -5.829 -3.219 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -0.791 -5.416 -4.874 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.134 -4.804 -3.483 1.00 12.40 H new ATOM 151 N CYS X 320 1.748 -2.732 -2.774 1.00 74.44 N ATOM 152 CA CYS X 320 3.052 -3.315 -2.469 1.00 41.43 C ATOM 153 C CYS X 320 3.243 -4.694 -3.117 1.00 0.10 C ATOM 154 O CYS X 320 2.314 -5.498 -3.161 1.00 21.21 O ATOM 155 CB CYS X 320 3.203 -3.441 -0.938 1.00 22.52 C ATOM 156 SG CYS X 320 2.870 -1.901 -0.040 1.00 60.24 S ATOM 0 H CYS X 320 1.209 -2.496 -1.940 1.00 74.44 H new ATOM 0 HA CYS X 320 3.815 -2.654 -2.880 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.525 -4.214 -0.578 1.00 22.52 H new ATOM 0 HB3 CYS X 320 4.216 -3.773 -0.708 1.00 22.52 H new ATOM 161 N LYS X 321 4.472 -4.952 -3.593 1.00 61.45 N ATOM 162 CA LYS X 321 4.902 -6.294 -4.031 1.00 24.43 C ATOM 163 C LYS X 321 4.825 -7.293 -2.853 1.00 24.32 C ATOM 164 O LYS X 321 4.708 -8.504 -3.059 1.00 2.01 O ATOM 165 CB LYS X 321 6.341 -6.224 -4.609 1.00 22.41 C ATOM 166 CG LYS X 321 7.422 -5.707 -3.622 1.00 32.21 C ATOM 167 CD LYS X 321 8.795 -5.478 -4.306 1.00 24.21 C ATOM 168 CE LYS X 321 8.742 -4.401 -5.404 1.00 14.43 C ATOM 169 NZ LYS X 321 10.047 -4.237 -6.104 1.00 2.03 N ATOM 0 H LYS X 321 5.196 -4.239 -3.686 1.00 61.45 H new ATOM 0 HA LYS X 321 4.232 -6.647 -4.815 1.00 24.43 H new ATOM 0 HB2 LYS X 321 6.628 -7.219 -4.950 1.00 22.41 H new ATOM 0 HB3 LYS X 321 6.333 -5.577 -5.486 1.00 22.41 H new ATOM 0 HG2 LYS X 321 7.083 -4.773 -3.175 1.00 32.21 H new ATOM 0 HG3 LYS X 321 7.540 -6.425 -2.810 1.00 32.21 H new ATOM 0 HD2 LYS X 321 9.527 -5.187 -3.553 1.00 24.21 H new ATOM 0 HD3 LYS X 321 9.141 -6.416 -4.740 1.00 24.21 H new ATOM 0 HE2 LYS X 321 7.974 -4.665 -6.131 1.00 14.43 H new ATOM 0 HE3 LYS X 321 8.448 -3.449 -4.961 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 9.960 -3.501 -6.834 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 10.777 -3.959 -5.417 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.317 -5.137 -6.551 1.00 2.03 H new ATOM 183 N ASN X 322 4.880 -6.741 -1.620 1.00 11.13 N ATOM 184 CA ASN X 322 4.679 -7.497 -0.373 1.00 33.21 C ATOM 185 C ASN X 322 3.225 -8.002 -0.309 1.00 23.53 C ATOM 186 O ASN X 322 2.974 -9.191 -0.172 1.00 54.12 O ATOM 187 CB ASN X 322 4.953 -6.566 0.845 1.00 24.33 C ATOM 188 CG ASN X 322 6.262 -5.772 0.731 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.291 -4.677 0.154 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.338 -6.298 1.275 1.00 42.42 N ATOM 0 H ASN X 322 5.067 -5.750 -1.466 1.00 11.13 H new ATOM 0 HA ASN X 322 5.363 -8.346 -0.348 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.123 -5.868 0.952 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.981 -7.169 1.753 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.228 -5.802 1.228 1.00 42.42 H new ATOM 0 HD22 ASN X 322 7.282 -7.202 1.744 1.00 42.42 H new ATOM 197 N PHE X 323 2.283 -7.070 -0.554 1.00 43.23 N ATOM 198 CA PHE X 323 0.824 -7.321 -0.465 1.00 13.13 C ATOM 199 C PHE X 323 0.253 -7.848 -1.789 1.00 11.23 C ATOM 200 O PHE X 323 -0.959 -8.061 -1.904 1.00 64.41 O ATOM 201 CB PHE X 323 0.087 -6.025 -0.010 1.00 2.41 C ATOM 202 CG PHE X 323 0.216 -5.736 1.491 1.00 22.32 C ATOM 203 CD1 PHE X 323 -0.851 -5.972 2.361 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.407 -5.255 2.033 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.729 -5.741 3.715 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.525 -5.021 3.392 1.00 0.24 C ATOM 207 CZ PHE X 323 0.459 -5.262 4.231 1.00 3.11 C ATOM 0 H PHE X 323 2.511 -6.113 -0.822 1.00 43.23 H new ATOM 0 HA PHE X 323 0.660 -8.099 0.281 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.483 -5.177 -0.569 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -0.969 -6.110 -0.265 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.786 -6.341 1.967 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.248 -5.062 1.384 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.563 -5.935 4.373 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.455 -4.649 3.796 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.552 -5.077 5.291 1.00 3.11 H new ATOM 217 N ALA X 324 1.132 -8.038 -2.783 1.00 61.52 N ATOM 218 CA ALA X 324 0.791 -8.718 -4.035 1.00 52.34 C ATOM 219 C ALA X 324 0.648 -10.226 -3.762 1.00 3.52 C ATOM 220 O ALA X 324 1.487 -10.808 -3.066 1.00 41.33 O ATOM 221 CB ALA X 324 1.860 -8.435 -5.099 1.00 1.02 C ATOM 0 H ALA X 324 2.101 -7.723 -2.739 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.157 -8.342 -4.419 1.00 52.34 H new ATOM 0 HB1 ALA X 324 1.596 -8.946 -6.025 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.918 -7.362 -5.280 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.827 -8.796 -4.749 1.00 1.02 H new ATOM 227 N ARG X 325 -0.437 -10.831 -4.282 1.00 62.31 N ATOM 228 CA ARG X 325 -0.784 -12.244 -4.022 1.00 51.02 C ATOM 229 C ARG X 325 0.287 -13.197 -4.590 1.00 40.43 C ATOM 230 O ARG X 325 0.514 -13.236 -5.803 1.00 11.44 O ATOM 231 CB ARG X 325 -2.196 -12.560 -4.602 1.00 60.22 C ATOM 232 CG ARG X 325 -3.332 -11.749 -3.934 1.00 41.54 C ATOM 233 CD ARG X 325 -4.725 -12.037 -4.524 1.00 5.13 C ATOM 234 NE ARG X 325 -5.778 -11.260 -3.843 1.00 72.25 N ATOM 235 CZ ARG X 325 -7.065 -11.190 -4.227 1.00 21.33 C ATOM 236 NH1 ARG X 325 -7.502 -11.838 -5.308 1.00 0.12 N ATOM 237 NH2 ARG X 325 -7.920 -10.473 -3.513 1.00 63.32 N ATOM 0 H ARG X 325 -1.099 -10.355 -4.895 1.00 62.31 H new ATOM 0 HA ARG X 325 -0.812 -12.403 -2.944 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -2.195 -12.355 -5.673 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -2.400 -13.624 -4.481 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -3.346 -11.970 -2.867 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -3.116 -10.685 -4.036 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -4.726 -11.797 -5.587 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -4.944 -13.101 -4.437 1.00 5.13 H new ATOM 0 HE ARG X 325 -5.508 -10.733 -3.013 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -6.856 -12.401 -5.861 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -8.482 -11.771 -5.581 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -7.600 -9.980 -2.679 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -8.898 -10.414 -3.797 1.00 63.32 H new ATOM 251 N GLY X 326 0.932 -13.963 -3.692 1.00 23.35 N ATOM 252 CA GLY X 326 2.116 -14.772 -4.023 1.00 31.14 C ATOM 253 C GLY X 326 3.385 -14.246 -3.347 1.00 25.12 C ATOM 254 O GLY X 326 4.438 -14.893 -3.401 1.00 22.34 O ATOM 0 H GLY X 326 0.646 -14.038 -2.716 1.00 23.35 H new ATOM 0 HA2 GLY X 326 1.945 -15.804 -3.718 1.00 31.14 H new ATOM 0 HA3 GLY X 326 2.258 -14.779 -5.104 1.00 31.14 H new ATOM 258 N GLY X 327 3.272 -13.055 -2.718 1.00 24.21 N ATOM 259 CA GLY X 327 4.362 -12.431 -1.954 1.00 41.21 C ATOM 260 C GLY X 327 4.323 -12.825 -0.480 1.00 0.32 C ATOM 261 O GLY X 327 3.807 -13.898 -0.138 1.00 73.31 O ATOM 0 H GLY X 327 2.415 -12.501 -2.729 1.00 24.21 H new ATOM 0 HA2 GLY X 327 5.320 -12.725 -2.383 1.00 41.21 H new ATOM 0 HA3 GLY X 327 4.292 -11.347 -2.042 1.00 41.21 H new ATOM 265 N THR X 328 4.860 -11.960 0.398 1.00 74.45 N ATOM 266 CA THR X 328 4.906 -12.203 1.854 1.00 52.02 C ATOM 267 C THR X 328 3.567 -11.808 2.518 1.00 34.32 C ATOM 268 O THR X 328 2.995 -12.562 3.314 1.00 44.13 O ATOM 269 CB THR X 328 6.082 -11.400 2.506 1.00 65.34 C ATOM 270 OG1 THR X 328 5.960 -10.001 2.177 1.00 51.24 O ATOM 271 CG2 THR X 328 7.460 -11.917 2.044 1.00 24.43 C ATOM 0 H THR X 328 5.275 -11.071 0.120 1.00 74.45 H new ATOM 0 HA THR X 328 5.073 -13.268 2.014 1.00 52.02 H new ATOM 0 HB THR X 328 6.016 -11.540 3.585 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.021 -9.466 2.996 1.00 51.24 H new ATOM 0 HG21 THR X 328 8.247 -11.332 2.520 1.00 24.43 H new ATOM 0 HG22 THR X 328 7.568 -12.965 2.323 1.00 24.43 H new ATOM 0 HG23 THR X 328 7.541 -11.820 0.961 1.00 24.43 H new ATOM 279 N GLY X 329 3.093 -10.612 2.167 1.00 42.43 N ATOM 280 CA GLY X 329 1.892 -10.002 2.752 1.00 12.44 C ATOM 281 C GLY X 329 2.238 -9.017 3.860 1.00 3.30 C ATOM 282 O GLY X 329 1.356 -8.328 4.371 1.00 41.43 O ATOM 0 H GLY X 329 3.537 -10.029 1.458 1.00 42.43 H new ATOM 0 HA2 GLY X 329 1.329 -9.489 1.972 1.00 12.44 H new ATOM 0 HA3 GLY X 329 1.245 -10.784 3.150 1.00 12.44 H new ATOM 286 N PHE X 330 3.527 -8.980 4.242 1.00 64.43 N ATOM 287 CA PHE X 330 4.068 -8.047 5.240 1.00 60.34 C ATOM 288 C PHE X 330 5.096 -7.107 4.583 1.00 52.13 C ATOM 289 O PHE X 330 6.062 -7.580 3.967 1.00 51.01 O ATOM 290 CB PHE X 330 4.717 -8.844 6.411 1.00 24.40 C ATOM 291 CG PHE X 330 5.273 -7.968 7.542 1.00 20.54 C ATOM 292 CD1 PHE X 330 4.407 -7.257 8.377 1.00 13.34 C ATOM 293 CD2 PHE X 330 6.649 -7.851 7.769 1.00 12.42 C ATOM 294 CE1 PHE X 330 4.897 -6.455 9.392 1.00 71.43 C ATOM 295 CE2 PHE X 330 7.136 -7.051 8.785 1.00 12.45 C ATOM 296 CZ PHE X 330 6.259 -6.354 9.598 1.00 14.02 C ATOM 0 H PHE X 330 4.232 -9.609 3.858 1.00 64.43 H new ATOM 0 HA PHE X 330 3.257 -7.439 5.641 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.974 -9.525 6.827 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.525 -9.458 6.013 1.00 24.40 H new ATOM 0 HD1 PHE X 330 3.340 -7.335 8.228 1.00 13.34 H new ATOM 0 HD2 PHE X 330 7.340 -8.394 7.141 1.00 12.42 H new ATOM 0 HE1 PHE X 330 4.214 -5.907 10.024 1.00 71.43 H new ATOM 0 HE2 PHE X 330 8.201 -6.970 8.945 1.00 12.45 H new ATOM 0 HZ PHE X 330 6.640 -5.731 10.394 1.00 14.02 H new ATOM 306 N CYS X 331 4.873 -5.789 4.707 1.00 15.04 N ATOM 307 CA CYS X 331 5.887 -4.768 4.402 1.00 3.22 C ATOM 308 C CYS X 331 6.818 -4.602 5.627 1.00 1.03 C ATOM 309 O CYS X 331 6.314 -4.363 6.731 1.00 52.24 O ATOM 310 CB CYS X 331 5.221 -3.418 4.049 1.00 40.12 C ATOM 311 SG CYS X 331 4.268 -3.458 2.515 1.00 41.23 S ATOM 0 H CYS X 331 3.984 -5.401 5.022 1.00 15.04 H new ATOM 0 HA CYS X 331 6.468 -5.089 3.538 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.564 -3.122 4.867 1.00 40.12 H new ATOM 0 HB3 CYS X 331 5.993 -2.653 3.967 1.00 40.12 H new ATOM 316 N PRO X 332 8.179 -4.726 5.456 1.00 60.21 N ATOM 317 CA PRO X 332 9.151 -4.537 6.571 1.00 40.42 C ATOM 318 C PRO X 332 9.096 -3.112 7.171 1.00 65.51 C ATOM 319 O PRO X 332 9.355 -2.918 8.363 1.00 3.44 O ATOM 320 CB PRO X 332 10.529 -4.836 5.910 1.00 60.13 C ATOM 321 CG PRO X 332 10.302 -4.661 4.436 1.00 62.31 C ATOM 322 CD PRO X 332 8.868 -5.088 4.187 1.00 23.20 C ATOM 0 HA PRO X 332 8.938 -5.188 7.419 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.297 -4.154 6.274 1.00 60.13 H new ATOM 0 HB3 PRO X 332 10.865 -5.847 6.140 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.460 -3.625 4.136 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.998 -5.269 3.858 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.436 -4.568 3.332 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.796 -6.156 3.980 1.00 23.20 H new ATOM 330 N TYR X 333 8.718 -2.141 6.325 1.00 23.43 N ATOM 331 CA TYR X 333 8.626 -0.715 6.694 1.00 4.35 C ATOM 332 C TYR X 333 7.343 -0.415 7.501 1.00 12.03 C ATOM 333 O TYR X 333 7.255 0.633 8.151 1.00 20.54 O ATOM 334 CB TYR X 333 8.661 0.150 5.412 1.00 12.04 C ATOM 335 CG TYR X 333 9.946 0.005 4.583 1.00 54.11 C ATOM 336 CD1 TYR X 333 10.077 -0.997 3.617 1.00 25.25 C ATOM 337 CD2 TYR X 333 11.022 0.869 4.773 1.00 63.51 C ATOM 338 CE1 TYR X 333 11.233 -1.130 2.877 1.00 55.41 C ATOM 339 CE2 TYR X 333 12.177 0.742 4.035 1.00 54.21 C ATOM 340 CZ TYR X 333 12.280 -0.260 3.087 1.00 2.41 C ATOM 341 OH TYR X 333 13.442 -0.387 2.355 1.00 24.31 O ATOM 0 H TYR X 333 8.464 -2.323 5.354 1.00 23.43 H new ATOM 0 HA TYR X 333 9.477 -0.472 7.330 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.808 -0.114 4.787 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.539 1.197 5.691 1.00 12.04 H new ATOM 0 HD1 TYR X 333 9.258 -1.680 3.447 1.00 25.25 H new ATOM 0 HD2 TYR X 333 10.949 1.653 5.513 1.00 63.51 H new ATOM 0 HE1 TYR X 333 11.317 -1.912 2.137 1.00 55.41 H new ATOM 0 HE2 TYR X 333 13.000 1.422 4.196 1.00 54.21 H new ATOM 0 HH TYR X 333 14.078 0.307 2.627 1.00 24.31 H new ATOM 351 N GLY X 334 6.352 -1.326 7.422 1.00 74.52 N ATOM 352 CA GLY X 334 5.081 -1.181 8.137 1.00 55.33 C ATOM 353 C GLY X 334 4.218 -0.030 7.615 1.00 53.34 C ATOM 354 O GLY X 334 3.921 0.022 6.419 1.00 22.43 O ATOM 0 H GLY X 334 6.416 -2.176 6.862 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.519 -2.112 8.057 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.284 -1.022 9.196 1.00 55.33 H new ATOM 358 N LEU X 335 3.834 0.894 8.523 1.00 12.54 N ATOM 359 CA LEU X 335 3.078 2.127 8.182 1.00 4.42 C ATOM 360 C LEU X 335 3.948 3.082 7.338 1.00 43.42 C ATOM 361 O LEU X 335 3.448 3.774 6.441 1.00 35.31 O ATOM 362 CB LEU X 335 2.587 2.841 9.484 1.00 14.14 C ATOM 363 CG LEU X 335 1.881 4.240 9.319 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.650 4.169 8.399 1.00 71.21 C ATOM 365 CD2 LEU X 335 1.499 4.837 10.688 1.00 75.42 C ATOM 0 H LEU X 335 4.039 0.808 9.519 1.00 12.54 H new ATOM 0 HA LEU X 335 2.207 1.845 7.591 1.00 4.42 H new ATOM 0 HB2 LEU X 335 1.895 2.172 9.995 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.447 2.972 10.141 1.00 14.14 H new ATOM 0 HG LEU X 335 2.605 4.900 8.842 1.00 3.33 H new ATOM 0 HD11 LEU X 335 0.199 5.158 8.318 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.954 3.826 7.410 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.077 3.472 8.817 1.00 71.21 H new ATOM 0 HD21 LEU X 335 1.014 5.802 10.542 1.00 75.42 H new ATOM 0 HD22 LEU X 335 0.815 4.161 11.202 1.00 75.42 H new ATOM 0 HD23 LEU X 335 2.398 4.970 11.290 1.00 75.42 H new ATOM 377 N ARG X 336 5.264 3.058 7.610 1.00 4.41 N ATOM 378 CA ARG X 336 6.260 3.935 6.958 1.00 64.22 C ATOM 379 C ARG X 336 6.532 3.524 5.487 1.00 0.30 C ATOM 380 O ARG X 336 7.288 4.208 4.784 1.00 52.02 O ATOM 381 CB ARG X 336 7.582 3.900 7.781 1.00 23.12 C ATOM 382 CG ARG X 336 7.408 4.241 9.282 1.00 61.43 C ATOM 383 CD ARG X 336 8.689 4.017 10.107 1.00 71.53 C ATOM 384 NE ARG X 336 8.476 4.325 11.537 1.00 3.12 N ATOM 385 CZ ARG X 336 8.527 3.439 12.555 1.00 13.22 C ATOM 386 NH1 ARG X 336 8.789 2.149 12.343 1.00 62.11 N ATOM 387 NH2 ARG X 336 8.302 3.855 13.787 1.00 61.12 N ATOM 0 H ARG X 336 5.674 2.423 8.296 1.00 4.41 H new ATOM 0 HA ARG X 336 5.857 4.947 6.934 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.024 2.907 7.695 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.289 4.603 7.340 1.00 23.12 H new ATOM 0 HG2 ARG X 336 7.099 5.282 9.378 1.00 61.43 H new ATOM 0 HG3 ARG X 336 6.605 3.631 9.696 1.00 61.43 H new ATOM 0 HD2 ARG X 336 9.014 2.982 10.002 1.00 71.53 H new ATOM 0 HD3 ARG X 336 9.490 4.644 9.714 1.00 71.53 H new ATOM 0 HE ARG X 336 8.272 5.295 11.777 1.00 3.12 H new ATOM 0 HH11 ARG X 336 8.956 1.812 11.395 1.00 62.11 H new ATOM 0 HH12 ARG X 336 8.822 1.499 13.129 1.00 62.11 H new ATOM 0 HH21 ARG X 336 8.092 4.837 13.963 1.00 61.12 H new ATOM 0 HH22 ARG X 336 8.338 3.194 14.563 1.00 61.12 H new ATOM 401 N CYS X 337 5.927 2.397 5.054 1.00 42.44 N ATOM 402 CA CYS X 337 6.029 1.887 3.676 1.00 2.33 C ATOM 403 C CYS X 337 5.492 2.910 2.658 1.00 43.43 C ATOM 404 O CYS X 337 4.337 3.344 2.753 1.00 20.10 O ATOM 405 CB CYS X 337 5.267 0.546 3.556 1.00 74.14 C ATOM 406 SG CYS X 337 5.223 -0.186 1.887 1.00 15.14 S ATOM 0 H CYS X 337 5.350 1.813 5.659 1.00 42.44 H new ATOM 0 HA CYS X 337 7.082 1.721 3.448 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.723 -0.173 4.237 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.242 0.699 3.894 1.00 74.14 H new ATOM 411 N GLU X 338 6.366 3.289 1.705 1.00 34.14 N ATOM 412 CA GLU X 338 6.045 4.257 0.636 1.00 23.31 C ATOM 413 C GLU X 338 4.963 3.702 -0.315 1.00 62.13 C ATOM 414 O GLU X 338 4.148 4.459 -0.862 1.00 13.31 O ATOM 415 CB GLU X 338 7.331 4.624 -0.156 1.00 12.21 C ATOM 416 CG GLU X 338 8.049 3.419 -0.796 1.00 24.52 C ATOM 417 CD GLU X 338 9.285 3.809 -1.617 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.401 3.838 -1.061 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.143 4.117 -2.818 1.00 41.04 O ATOM 0 H GLU X 338 7.320 2.931 1.654 1.00 34.14 H new ATOM 0 HA GLU X 338 5.647 5.159 1.102 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.070 5.335 -0.940 1.00 12.21 H new ATOM 0 HB3 GLU X 338 8.025 5.130 0.515 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.348 2.725 -0.010 1.00 24.52 H new ATOM 0 HG3 GLU X 338 7.348 2.888 -1.440 1.00 24.52 H new ATOM 426 N PHE X 339 4.976 2.368 -0.498 1.00 14.42 N ATOM 427 CA PHE X 339 3.974 1.659 -1.294 1.00 1.05 C ATOM 428 C PHE X 339 2.660 1.564 -0.489 1.00 62.15 C ATOM 429 O PHE X 339 2.652 1.074 0.654 1.00 54.23 O ATOM 430 CB PHE X 339 4.480 0.249 -1.680 1.00 31.22 C ATOM 431 CG PHE X 339 5.750 0.226 -2.528 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.992 -0.080 -1.965 1.00 12.35 C ATOM 433 CD2 PHE X 339 5.695 0.502 -3.894 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.135 -0.105 -2.740 1.00 4.41 C ATOM 435 CE2 PHE X 339 6.839 0.477 -4.665 1.00 32.23 C ATOM 436 CZ PHE X 339 8.059 0.172 -4.089 1.00 22.13 C ATOM 0 H PHE X 339 5.686 1.757 -0.094 1.00 14.42 H new ATOM 0 HA PHE X 339 3.792 2.211 -2.216 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.661 -0.318 -0.767 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.689 -0.268 -2.224 1.00 31.22 H new ATOM 0 HD1 PHE X 339 7.059 -0.300 -0.910 1.00 12.35 H new ATOM 0 HD2 PHE X 339 4.746 0.738 -4.353 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.088 -0.341 -2.290 1.00 4.41 H new ATOM 0 HE2 PHE X 339 6.782 0.696 -5.721 1.00 32.23 H new ATOM 0 HZ PHE X 339 8.952 0.151 -4.696 1.00 22.13 H new ATOM 446 N VAL X 340 1.569 2.040 -1.106 1.00 51.32 N ATOM 447 CA VAL X 340 0.239 2.139 -0.479 1.00 45.13 C ATOM 448 C VAL X 340 -0.425 0.753 -0.419 1.00 44.32 C ATOM 449 O VAL X 340 -0.487 0.048 -1.425 1.00 2.03 O ATOM 450 CB VAL X 340 -0.668 3.144 -1.282 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.068 3.320 -0.634 1.00 21.34 C ATOM 452 CG2 VAL X 340 0.051 4.504 -1.455 1.00 64.22 C ATOM 0 H VAL X 340 1.584 2.373 -2.070 1.00 51.32 H new ATOM 0 HA VAL X 340 0.359 2.513 0.538 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.836 2.716 -2.270 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.656 4.023 -1.224 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.578 2.357 -0.602 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.954 3.704 0.380 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.591 5.186 -2.012 1.00 64.22 H new ATOM 0 HG22 VAL X 340 0.267 4.928 -0.475 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.983 4.356 -2.000 1.00 64.22 H new ATOM 462 N HIS X 341 -0.915 0.377 0.769 1.00 2.12 N ATOM 463 CA HIS X 341 -1.536 -0.938 0.996 1.00 2.31 C ATOM 464 C HIS X 341 -3.030 -0.868 0.628 1.00 43.14 C ATOM 465 O HIS X 341 -3.647 0.195 0.777 1.00 63.54 O ATOM 466 CB HIS X 341 -1.353 -1.367 2.485 1.00 64.31 C ATOM 467 CG HIS X 341 0.046 -1.152 2.978 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.366 -0.363 4.055 1.00 1.10 N ATOM 469 CD2 HIS X 341 1.213 -1.555 2.452 1.00 4.15 C ATOM 470 CE1 HIS X 341 1.694 -0.302 4.140 1.00 14.20 C ATOM 471 NE2 HIS X 341 2.258 -1.010 3.170 1.00 0.33 N ATOM 0 H HIS X 341 -0.893 0.971 1.598 1.00 2.12 H new ATOM 0 HA HIS X 341 -1.052 -1.684 0.366 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.045 -0.803 3.110 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.614 -2.420 2.591 1.00 64.31 H new ATOM 0 HD1 HIS X 341 -0.297 0.096 4.680 1.00 1.10 H new ATOM 0 HD2 HIS X 341 1.318 -2.207 1.597 1.00 4.15 H new ATOM 0 HE1 HIS X 341 2.237 0.248 4.895 1.00 14.20 H new ATOM 479 N PRO X 342 -3.642 -1.990 0.141 1.00 14.14 N ATOM 480 CA PRO X 342 -5.106 -2.047 -0.107 1.00 0.44 C ATOM 481 C PRO X 342 -5.924 -1.940 1.206 1.00 3.13 C ATOM 482 O PRO X 342 -7.133 -1.674 1.171 1.00 53.25 O ATOM 483 CB PRO X 342 -5.303 -3.409 -0.826 1.00 1.03 C ATOM 484 CG PRO X 342 -4.110 -4.236 -0.432 1.00 51.23 C ATOM 485 CD PRO X 342 -2.965 -3.260 -0.239 1.00 24.40 C ATOM 0 HA PRO X 342 -5.466 -1.210 -0.706 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -6.233 -3.887 -0.518 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -5.354 -3.280 -1.907 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.307 -4.792 0.485 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.872 -4.968 -1.203 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.279 -3.596 0.539 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -2.380 -3.144 -1.151 1.00 24.40 H new ATOM 493 N THR X 343 -5.239 -2.147 2.349 1.00 54.13 N ATOM 494 CA THR X 343 -5.817 -1.967 3.687 1.00 63.11 C ATOM 495 C THR X 343 -6.033 -0.466 4.000 1.00 55.21 C ATOM 496 O THR X 343 -7.012 -0.104 4.665 1.00 51.21 O ATOM 497 CB THR X 343 -4.890 -2.606 4.778 1.00 22.34 C ATOM 498 OG1 THR X 343 -4.510 -3.931 4.375 1.00 11.41 O ATOM 499 CG2 THR X 343 -5.561 -2.684 6.168 1.00 24.11 C ATOM 0 H THR X 343 -4.264 -2.445 2.365 1.00 54.13 H new ATOM 0 HA THR X 343 -6.784 -2.469 3.702 1.00 63.11 H new ATOM 0 HB THR X 343 -4.018 -1.958 4.866 1.00 22.34 H new ATOM 0 HG1 THR X 343 -3.929 -4.327 5.058 1.00 11.41 H new ATOM 0 HG21 THR X 343 -4.870 -3.135 6.881 1.00 24.11 H new ATOM 0 HG22 THR X 343 -5.823 -1.680 6.502 1.00 24.11 H new ATOM 0 HG23 THR X 343 -6.463 -3.292 6.103 1.00 24.11 H new ATOM 507 N ASP X 344 -5.109 0.394 3.508 1.00 51.33 N ATOM 508 CA ASP X 344 -5.147 1.850 3.752 1.00 52.31 C ATOM 509 C ASP X 344 -6.392 2.495 3.115 1.00 4.34 C ATOM 510 O ASP X 344 -6.417 2.773 1.912 1.00 31.43 O ATOM 511 CB ASP X 344 -3.860 2.556 3.224 1.00 71.23 C ATOM 512 CG ASP X 344 -2.590 2.228 4.035 1.00 32.14 C ATOM 513 OD1 ASP X 344 -2.588 2.458 5.264 1.00 3.12 O ATOM 514 OD2 ASP X 344 -1.578 1.792 3.451 1.00 21.32 O ATOM 0 H ASP X 344 -4.321 0.096 2.933 1.00 51.33 H new ATOM 0 HA ASP X 344 -5.197 1.985 4.832 1.00 52.31 H new ATOM 0 HB2 ASP X 344 -3.700 2.268 2.185 1.00 71.23 H new ATOM 0 HB3 ASP X 344 -4.018 3.634 3.236 1.00 71.23 H new ATOM 519 N LYS X 345 -7.439 2.667 3.934 1.00 23.42 N ATOM 520 CA LYS X 345 -8.643 3.436 3.568 1.00 43.43 C ATOM 521 C LYS X 345 -8.518 4.887 4.075 1.00 71.32 C ATOM 522 O LYS X 345 -7.603 5.213 4.843 1.00 64.25 O ATOM 523 CB LYS X 345 -9.927 2.769 4.140 1.00 1.51 C ATOM 524 CG LYS X 345 -10.304 1.421 3.484 1.00 31.12 C ATOM 525 CD LYS X 345 -11.622 0.832 4.050 1.00 24.10 C ATOM 526 CE LYS X 345 -12.141 -0.369 3.235 1.00 40.03 C ATOM 527 NZ LYS X 345 -11.191 -1.516 3.225 1.00 35.11 N ATOM 0 H LYS X 345 -7.477 2.275 4.875 1.00 23.42 H new ATOM 0 HA LYS X 345 -8.726 3.447 2.481 1.00 43.43 H new ATOM 0 HB2 LYS X 345 -9.792 2.611 5.210 1.00 1.51 H new ATOM 0 HB3 LYS X 345 -10.762 3.460 4.023 1.00 1.51 H new ATOM 0 HG2 LYS X 345 -10.405 1.560 2.408 1.00 31.12 H new ATOM 0 HG3 LYS X 345 -9.495 0.707 3.638 1.00 31.12 H new ATOM 0 HD2 LYS X 345 -11.461 0.522 5.083 1.00 24.10 H new ATOM 0 HD3 LYS X 345 -12.385 1.611 4.066 1.00 24.10 H new ATOM 0 HE2 LYS X 345 -13.095 -0.697 3.648 1.00 40.03 H new ATOM 0 HE3 LYS X 345 -12.330 -0.051 2.210 1.00 40.03 H new ATOM 0 HZ1 LYS X 345 -11.592 -2.294 2.663 1.00 35.11 H new ATOM 0 HZ2 LYS X 345 -10.288 -1.215 2.806 1.00 35.11 H new ATOM 0 HZ3 LYS X 345 -11.029 -1.841 4.200 1.00 35.11 H new ATOM 541 N GLU X 346 -9.444 5.742 3.627 1.00 15.31 N ATOM 542 CA GLU X 346 -9.512 7.153 4.043 1.00 13.10 C ATOM 543 C GLU X 346 -9.906 7.281 5.555 1.00 72.15 C ATOM 544 O GLU X 346 -11.060 6.985 5.918 1.00 32.31 O ATOM 545 CB GLU X 346 -10.475 7.945 3.094 1.00 74.32 C ATOM 546 CG GLU X 346 -11.831 7.264 2.802 1.00 73.24 C ATOM 547 CD GLU X 346 -12.729 8.080 1.859 1.00 11.21 C ATOM 548 OE1 GLU X 346 -12.501 8.047 0.628 1.00 33.12 O ATOM 549 OE2 GLU X 346 -13.662 8.762 2.330 1.00 62.32 O ATOM 550 OXT GLU X 346 -9.044 7.656 6.378 1.00 34.27 O ATOM 0 H GLU X 346 -10.171 5.477 2.963 1.00 15.31 H new ATOM 0 HA GLU X 346 -8.523 7.601 3.951 1.00 13.10 H new ATOM 0 HB2 GLU X 346 -10.667 8.923 3.535 1.00 74.32 H new ATOM 0 HB3 GLU X 346 -9.963 8.117 2.147 1.00 74.32 H new ATOM 0 HG2 GLU X 346 -11.650 6.283 2.362 1.00 73.24 H new ATOM 0 HG3 GLU X 346 -12.357 7.100 3.742 1.00 73.24 H new TER 557 GLU X 346 HETATM 558 ZN ZN X 401 3.637 -1.554 1.940 1.00 32.11 ZN