USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 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 : amide:sc= 0.0523 K(o=0.052,f=-3!) USER MOD Single : X 313 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : X 314 LYS NZ :NH3+ -149:sc= 0.578 (180deg=0.163) USER MOD Single : X 315 TYR OH : rot 180:sc= 0 USER MOD Single : X 316 LYS NZ :NH3+ -174:sc= -0.0069 (180deg=-0.0668) 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 322 ASN : amide:sc= -0.314 X(o=-0.31,f=-0.62) USER MOD Single : X 328 THR OG1 : rot 132:sc= 0.102 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD Single : X 343 THR OG1 : rot -129:sc= 1.29 USER MOD Single : X 345 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN X 312 -11.219 10.166 -6.912 1.00 1.00 N ATOM 2 CA ASN X 312 -10.389 10.821 -7.966 1.00 64.21 C ATOM 3 C ASN X 312 -9.044 11.258 -7.376 1.00 74.42 C ATOM 4 O ASN X 312 -8.906 11.285 -6.146 1.00 42.43 O ATOM 5 CB ASN X 312 -11.167 12.023 -8.559 1.00 54.43 C ATOM 6 CG ASN X 312 -10.462 12.710 -9.741 1.00 42.31 C ATOM 7 OD1 ASN X 312 -9.743 12.070 -10.517 1.00 43.02 O ATOM 8 ND2 ASN X 312 -10.654 14.014 -9.880 1.00 34.14 N ATOM 0 HA ASN X 312 -10.184 10.115 -8.770 1.00 64.21 H new ATOM 0 HB2 ASN X 312 -12.149 11.680 -8.886 1.00 54.43 H new ATOM 0 HB3 ASN X 312 -11.332 12.759 -7.772 1.00 54.43 H new ATOM 0 HD21 ASN X 312 -10.203 14.517 -10.644 1.00 34.14 H new ATOM 0 HD22 ASN X 312 -11.253 14.514 -9.223 1.00 34.14 H new ATOM 17 N ASN X 313 -8.056 11.553 -8.272 1.00 33.23 N ATOM 18 CA ASN X 313 -6.691 12.039 -7.943 1.00 12.10 C ATOM 19 C ASN X 313 -5.778 10.867 -7.564 1.00 40.55 C ATOM 20 O ASN X 313 -4.693 10.744 -8.125 1.00 4.22 O ATOM 21 CB ASN X 313 -6.676 13.159 -6.859 1.00 0.42 C ATOM 22 CG ASN X 313 -5.281 13.709 -6.534 1.00 42.34 C ATOM 23 OD1 ASN X 313 -4.422 13.816 -7.401 1.00 25.13 O ATOM 24 ND2 ASN X 313 -5.049 14.037 -5.274 1.00 41.52 N ATOM 0 H ASN X 313 -8.199 11.454 -9.277 1.00 33.23 H new ATOM 0 HA ASN X 313 -6.298 12.506 -8.846 1.00 12.10 H new ATOM 0 HB2 ASN X 313 -7.308 13.981 -7.195 1.00 0.42 H new ATOM 0 HB3 ASN X 313 -7.121 12.768 -5.944 1.00 0.42 H new ATOM 0 HD21 ASN X 313 -4.133 14.391 -5.000 1.00 41.52 H new ATOM 0 HD22 ASN X 313 -5.786 13.936 -4.577 1.00 41.52 H new ATOM 31 N LYS X 314 -6.237 10.008 -6.632 1.00 20.43 N ATOM 32 CA LYS X 314 -5.489 8.831 -6.179 1.00 31.13 C ATOM 33 C LYS X 314 -5.491 7.734 -7.264 1.00 41.12 C ATOM 34 O LYS X 314 -6.425 6.922 -7.355 1.00 43.13 O ATOM 35 CB LYS X 314 -6.090 8.288 -4.859 1.00 43.21 C ATOM 36 CG LYS X 314 -5.314 7.105 -4.234 1.00 73.52 C ATOM 37 CD LYS X 314 -6.104 6.455 -3.081 1.00 71.11 C ATOM 38 CE LYS X 314 -5.358 5.291 -2.406 1.00 44.23 C ATOM 39 NZ LYS X 314 -6.211 4.590 -1.406 1.00 52.23 N ATOM 0 H LYS X 314 -7.142 10.117 -6.174 1.00 20.43 H new ATOM 0 HA LYS X 314 -4.456 9.128 -5.996 1.00 31.13 H new ATOM 0 HB2 LYS X 314 -6.133 9.101 -4.134 1.00 43.21 H new ATOM 0 HB3 LYS X 314 -7.117 7.973 -5.046 1.00 43.21 H new ATOM 0 HG2 LYS X 314 -5.108 6.358 -5.001 1.00 73.52 H new ATOM 0 HG3 LYS X 314 -4.351 7.456 -3.864 1.00 73.52 H new ATOM 0 HD2 LYS X 314 -6.330 7.214 -2.332 1.00 71.11 H new ATOM 0 HD3 LYS X 314 -7.058 6.092 -3.464 1.00 71.11 H new ATOM 0 HE2 LYS X 314 -5.030 4.581 -3.165 1.00 44.23 H new ATOM 0 HE3 LYS X 314 -4.461 5.670 -1.916 1.00 44.23 H new ATOM 0 HZ1 LYS X 314 -5.613 4.214 -0.642 1.00 52.23 H new ATOM 0 HZ2 LYS X 314 -6.901 5.259 -1.008 1.00 52.23 H new ATOM 0 HZ3 LYS X 314 -6.715 3.807 -1.868 1.00 52.23 H new ATOM 53 N TYR X 315 -4.474 7.784 -8.134 1.00 31.10 N ATOM 54 CA TYR X 315 -4.209 6.760 -9.159 1.00 5.35 C ATOM 55 C TYR X 315 -2.777 6.227 -9.003 1.00 62.23 C ATOM 56 O TYR X 315 -2.178 5.701 -9.956 1.00 13.32 O ATOM 57 CB TYR X 315 -4.425 7.359 -10.581 1.00 64.44 C ATOM 58 CG TYR X 315 -5.897 7.667 -10.931 1.00 72.11 C ATOM 59 CD1 TYR X 315 -6.500 8.850 -10.517 1.00 25.14 C ATOM 60 CD2 TYR X 315 -6.675 6.769 -11.673 1.00 53.01 C ATOM 61 CE1 TYR X 315 -7.807 9.140 -10.826 1.00 20.13 C ATOM 62 CE2 TYR X 315 -7.990 7.052 -11.984 1.00 11.02 C ATOM 63 CZ TYR X 315 -8.552 8.241 -11.559 1.00 5.22 C ATOM 64 OH TYR X 315 -9.856 8.535 -11.874 1.00 32.41 O ATOM 0 H TYR X 315 -3.800 8.549 -8.148 1.00 31.10 H new ATOM 0 HA TYR X 315 -4.904 5.930 -9.029 1.00 5.35 H new ATOM 0 HB2 TYR X 315 -3.845 8.278 -10.666 1.00 64.44 H new ATOM 0 HB3 TYR X 315 -4.028 6.662 -11.319 1.00 64.44 H new ATOM 0 HD1 TYR X 315 -5.926 9.559 -9.938 1.00 25.14 H new ATOM 0 HD2 TYR X 315 -6.239 5.839 -12.007 1.00 53.01 H new ATOM 0 HE1 TYR X 315 -8.249 10.069 -10.496 1.00 20.13 H new ATOM 0 HE2 TYR X 315 -8.576 6.348 -12.556 1.00 11.02 H new ATOM 0 HH TYR X 315 -10.241 7.799 -12.395 1.00 32.41 H new ATOM 74 N LYS X 316 -2.237 6.359 -7.774 1.00 35.34 N ATOM 75 CA LYS X 316 -0.911 5.837 -7.415 1.00 24.30 C ATOM 76 C LYS X 316 -0.999 4.307 -7.342 1.00 43.02 C ATOM 77 O LYS X 316 -1.356 3.737 -6.303 1.00 42.31 O ATOM 78 CB LYS X 316 -0.417 6.457 -6.075 1.00 31.35 C ATOM 79 CG LYS X 316 -0.515 7.994 -6.037 1.00 15.11 C ATOM 80 CD LYS X 316 0.116 8.634 -4.782 1.00 20.35 C ATOM 81 CE LYS X 316 -0.184 10.145 -4.685 1.00 33.32 C ATOM 82 NZ LYS X 316 0.206 10.882 -5.916 1.00 41.41 N ATOM 0 H LYS X 316 -2.712 6.832 -7.005 1.00 35.34 H new ATOM 0 HA LYS X 316 -0.178 6.115 -8.172 1.00 24.30 H new ATOM 0 HB2 LYS X 316 -1.003 6.043 -5.254 1.00 31.35 H new ATOM 0 HB3 LYS X 316 0.619 6.162 -5.907 1.00 31.35 H new ATOM 0 HG2 LYS X 316 -0.028 8.401 -6.923 1.00 15.11 H new ATOM 0 HG3 LYS X 316 -1.565 8.282 -6.090 1.00 15.11 H new ATOM 0 HD2 LYS X 316 -0.262 8.132 -3.891 1.00 20.35 H new ATOM 0 HD3 LYS X 316 1.195 8.480 -4.801 1.00 20.35 H new ATOM 0 HE2 LYS X 316 -1.248 10.290 -4.500 1.00 33.32 H new ATOM 0 HE3 LYS X 316 0.348 10.564 -3.831 1.00 33.32 H new ATOM 0 HZ1 LYS X 316 0.080 11.903 -5.764 1.00 41.41 H new ATOM 0 HZ2 LYS X 316 1.203 10.686 -6.137 1.00 41.41 H new ATOM 0 HZ3 LYS X 316 -0.392 10.574 -6.709 1.00 41.41 H new ATOM 96 N THR X 317 -0.743 3.651 -8.485 1.00 5.34 N ATOM 97 CA THR X 317 -0.900 2.204 -8.623 1.00 22.44 C ATOM 98 C THR X 317 0.422 1.512 -8.250 1.00 51.32 C ATOM 99 O THR X 317 1.059 0.817 -9.059 1.00 34.34 O ATOM 100 CB THR X 317 -1.363 1.826 -10.077 1.00 52.33 C ATOM 101 OG1 THR X 317 -2.308 2.798 -10.568 1.00 1.11 O ATOM 102 CG2 THR X 317 -2.023 0.428 -10.116 1.00 53.43 C ATOM 0 H THR X 317 -0.422 4.113 -9.336 1.00 5.34 H new ATOM 0 HA THR X 317 -1.678 1.858 -7.943 1.00 22.44 H new ATOM 0 HB THR X 317 -0.474 1.814 -10.708 1.00 52.33 H new ATOM 0 HG1 THR X 317 -2.588 2.553 -11.475 1.00 1.11 H new ATOM 0 HG21 THR X 317 -2.331 0.199 -11.136 1.00 53.43 H new ATOM 0 HG22 THR X 317 -1.308 -0.321 -9.776 1.00 53.43 H new ATOM 0 HG23 THR X 317 -2.896 0.419 -9.463 1.00 53.43 H new ATOM 110 N LYS X 318 0.843 1.754 -6.998 1.00 52.32 N ATOM 111 CA LYS X 318 2.035 1.147 -6.404 1.00 14.22 C ATOM 112 C LYS X 318 1.597 0.288 -5.220 1.00 61.43 C ATOM 113 O LYS X 318 2.030 0.496 -4.086 1.00 74.12 O ATOM 114 CB LYS X 318 3.068 2.224 -5.980 1.00 43.24 C ATOM 115 CG LYS X 318 3.689 2.987 -7.161 1.00 51.23 C ATOM 116 CD LYS X 318 4.821 3.948 -6.731 1.00 33.32 C ATOM 117 CE LYS X 318 5.501 4.627 -7.926 1.00 45.52 C ATOM 118 NZ LYS X 318 6.623 5.498 -7.499 1.00 3.40 N ATOM 0 H LYS X 318 0.354 2.387 -6.365 1.00 52.32 H new ATOM 0 HA LYS X 318 2.535 0.520 -7.142 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.583 2.937 -5.314 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.864 1.746 -5.410 1.00 43.24 H new ATOM 0 HG2 LYS X 318 4.082 2.271 -7.883 1.00 51.23 H new ATOM 0 HG3 LYS X 318 2.910 3.556 -7.669 1.00 51.23 H new ATOM 0 HD2 LYS X 318 4.413 4.711 -6.068 1.00 33.32 H new ATOM 0 HD3 LYS X 318 5.566 3.394 -6.160 1.00 33.32 H new ATOM 0 HE2 LYS X 318 5.872 3.867 -8.613 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.768 5.220 -8.473 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 7.057 5.939 -8.335 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 6.265 6.239 -6.863 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 7.335 4.927 -6.999 1.00 3.40 H new ATOM 132 N LEU X 319 0.702 -0.667 -5.513 1.00 52.45 N ATOM 133 CA LEU X 319 0.241 -1.665 -4.541 1.00 44.11 C ATOM 134 C LEU X 319 1.463 -2.497 -4.125 1.00 64.21 C ATOM 135 O LEU X 319 2.184 -3.003 -4.990 1.00 54.01 O ATOM 136 CB LEU X 319 -0.887 -2.543 -5.179 1.00 33.14 C ATOM 137 CG LEU X 319 -1.678 -3.526 -4.243 1.00 54.15 C ATOM 138 CD1 LEU X 319 -3.046 -3.903 -4.861 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.886 -4.821 -3.930 1.00 12.40 C ATOM 0 H LEU X 319 0.277 -0.768 -6.435 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.190 -1.197 -3.656 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.609 -1.872 -5.644 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.439 -3.132 -5.979 1.00 33.14 H new ATOM 0 HG LEU X 319 -1.832 -2.991 -3.306 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -3.572 -4.584 -4.192 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -3.642 -3.001 -5.003 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.889 -4.389 -5.824 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.480 -5.463 -3.280 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -0.668 -5.348 -4.859 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.048 -4.564 -3.431 1.00 12.40 H new ATOM 151 N CYS X 320 1.692 -2.606 -2.807 1.00 74.44 N ATOM 152 CA CYS X 320 2.857 -3.302 -2.251 1.00 41.43 C ATOM 153 C CYS X 320 2.909 -4.762 -2.719 1.00 0.10 C ATOM 154 O CYS X 320 1.955 -5.508 -2.499 1.00 21.21 O ATOM 155 CB CYS X 320 2.829 -3.239 -0.718 1.00 22.52 C ATOM 156 SG CYS X 320 2.859 -1.556 -0.050 1.00 60.24 S ATOM 0 H CYS X 320 1.073 -2.213 -2.098 1.00 74.44 H new ATOM 0 HA CYS X 320 3.754 -2.800 -2.614 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.932 -3.745 -0.360 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.684 -3.790 -0.326 1.00 22.52 H new ATOM 161 N LYS X 321 4.022 -5.132 -3.371 1.00 61.45 N ATOM 162 CA LYS X 321 4.307 -6.524 -3.780 1.00 24.43 C ATOM 163 C LYS X 321 4.336 -7.474 -2.557 1.00 24.32 C ATOM 164 O LYS X 321 4.145 -8.692 -2.685 1.00 2.01 O ATOM 165 CB LYS X 321 5.656 -6.592 -4.552 1.00 22.41 C ATOM 166 CG LYS X 321 6.877 -6.084 -3.748 1.00 32.21 C ATOM 167 CD LYS X 321 8.214 -6.251 -4.504 1.00 24.21 C ATOM 168 CE LYS X 321 9.411 -5.728 -3.697 1.00 14.43 C ATOM 169 NZ LYS X 321 10.711 -6.060 -4.326 1.00 2.03 N ATOM 0 H LYS X 321 4.756 -4.474 -3.633 1.00 61.45 H new ATOM 0 HA LYS X 321 3.504 -6.853 -4.440 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.838 -7.624 -4.852 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.568 -6.005 -5.466 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.732 -5.031 -3.506 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.932 -6.623 -2.802 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.368 -7.305 -4.736 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.160 -5.720 -5.454 1.00 24.21 H new ATOM 0 HE2 LYS X 321 9.328 -4.646 -3.591 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.379 -6.150 -2.692 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 11.485 -5.685 -3.742 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 10.805 -7.093 -4.404 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.756 -5.636 -5.275 1.00 2.03 H new ATOM 183 N ASN X 322 4.581 -6.875 -1.374 1.00 11.13 N ATOM 184 CA ASN X 322 4.521 -7.560 -0.081 1.00 33.21 C ATOM 185 C ASN X 322 3.055 -7.904 0.246 1.00 23.53 C ATOM 186 O ASN X 322 2.727 -9.043 0.542 1.00 54.12 O ATOM 187 CB ASN X 322 5.090 -6.625 1.021 1.00 24.33 C ATOM 188 CG ASN X 322 6.428 -5.987 0.639 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.460 -4.920 0.015 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.522 -6.619 1.013 1.00 42.42 N ATOM 0 H ASN X 322 4.829 -5.889 -1.296 1.00 11.13 H new ATOM 0 HA ASN X 322 5.110 -8.476 -0.123 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.366 -5.838 1.230 1.00 24.33 H new ATOM 0 HB3 ASN X 322 5.216 -7.194 1.942 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.438 -6.230 0.789 1.00 42.42 H new ATOM 0 HD22 ASN X 322 7.453 -7.498 1.527 1.00 42.42 H new ATOM 197 N PHE X 323 2.174 -6.905 0.059 1.00 43.23 N ATOM 198 CA PHE X 323 0.724 -7.001 0.347 1.00 13.13 C ATOM 199 C PHE X 323 -0.055 -7.586 -0.848 1.00 11.23 C ATOM 200 O PHE X 323 -1.291 -7.662 -0.799 1.00 64.41 O ATOM 201 CB PHE X 323 0.145 -5.599 0.702 1.00 2.41 C ATOM 202 CG PHE X 323 0.382 -5.132 2.133 1.00 22.32 C ATOM 203 CD1 PHE X 323 -0.688 -4.967 3.013 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.657 -4.843 2.595 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.486 -4.535 4.302 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.852 -4.413 3.888 1.00 0.24 C ATOM 207 CZ PHE X 323 0.783 -4.255 4.738 1.00 3.11 C ATOM 0 H PHE X 323 2.450 -5.992 -0.302 1.00 43.23 H new ATOM 0 HA PHE X 323 0.607 -7.672 1.198 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.578 -4.864 0.023 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -0.929 -5.612 0.516 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.691 -5.182 2.676 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.504 -4.956 1.935 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.326 -4.416 4.970 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.851 -4.198 4.237 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.943 -3.910 5.749 1.00 3.11 H new ATOM 217 N ALA X 324 0.664 -7.961 -1.920 1.00 61.52 N ATOM 218 CA ALA X 324 0.062 -8.578 -3.109 1.00 52.34 C ATOM 219 C ALA X 324 -0.583 -9.927 -2.741 1.00 3.52 C ATOM 220 O ALA X 324 -0.103 -10.631 -1.840 1.00 41.33 O ATOM 221 CB ALA X 324 1.119 -8.748 -4.211 1.00 1.02 C ATOM 0 H ALA X 324 1.675 -7.844 -1.984 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.722 -7.924 -3.491 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.661 -9.206 -5.087 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.523 -7.772 -4.481 1.00 1.02 H new ATOM 0 HB3 ALA X 324 1.924 -9.386 -3.847 1.00 1.02 H new ATOM 227 N ARG X 325 -1.703 -10.234 -3.400 1.00 62.31 N ATOM 228 CA ARG X 325 -2.440 -11.491 -3.210 1.00 51.02 C ATOM 229 C ARG X 325 -1.595 -12.654 -3.759 1.00 40.43 C ATOM 230 O ARG X 325 -1.393 -12.769 -4.967 1.00 11.44 O ATOM 231 CB ARG X 325 -3.818 -11.385 -3.915 1.00 60.22 C ATOM 232 CG ARG X 325 -4.714 -10.249 -3.359 1.00 41.54 C ATOM 233 CD ARG X 325 -6.000 -10.034 -4.178 1.00 5.13 C ATOM 234 NE ARG X 325 -6.869 -9.010 -3.567 1.00 72.25 N ATOM 235 CZ ARG X 325 -7.058 -7.755 -4.022 1.00 21.33 C ATOM 236 NH1 ARG X 325 -6.433 -7.324 -5.119 1.00 0.12 N ATOM 237 NH2 ARG X 325 -7.873 -6.946 -3.382 1.00 63.32 N ATOM 0 H ARG X 325 -2.130 -9.613 -4.087 1.00 62.31 H new ATOM 0 HA ARG X 325 -2.623 -11.680 -2.152 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -3.660 -11.223 -4.981 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -4.344 -12.334 -3.812 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -4.982 -10.478 -2.328 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -4.143 -9.321 -3.341 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -5.740 -9.733 -5.193 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -6.545 -10.975 -4.255 1.00 5.13 H new ATOM 0 HE ARG X 325 -7.374 -9.276 -2.722 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -5.803 -7.947 -5.625 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -6.585 -6.372 -5.452 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -8.359 -7.269 -2.545 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -8.019 -5.996 -3.722 1.00 63.32 H new ATOM 251 N GLY X 326 -1.087 -13.474 -2.833 1.00 23.35 N ATOM 252 CA GLY X 326 -0.075 -14.493 -3.115 1.00 31.14 C ATOM 253 C GLY X 326 1.288 -14.111 -2.531 1.00 25.12 C ATOM 254 O GLY X 326 2.301 -14.746 -2.830 1.00 22.34 O ATOM 0 H GLY X 326 -1.372 -13.447 -1.854 1.00 23.35 H new ATOM 0 HA2 GLY X 326 -0.395 -15.449 -2.699 1.00 31.14 H new ATOM 0 HA3 GLY X 326 0.015 -14.628 -4.193 1.00 31.14 H new ATOM 258 N GLY X 327 1.302 -13.069 -1.680 1.00 24.21 N ATOM 259 CA GLY X 327 2.523 -12.572 -1.030 1.00 41.21 C ATOM 260 C GLY X 327 2.520 -12.808 0.475 1.00 0.32 C ATOM 261 O GLY X 327 1.789 -13.673 0.972 1.00 73.31 O ATOM 0 H GLY X 327 0.463 -12.548 -1.425 1.00 24.21 H new ATOM 0 HA2 GLY X 327 3.391 -13.064 -1.470 1.00 41.21 H new ATOM 0 HA3 GLY X 327 2.627 -11.505 -1.227 1.00 41.21 H new ATOM 265 N THR X 328 3.326 -12.024 1.202 1.00 74.45 N ATOM 266 CA THR X 328 3.489 -12.152 2.667 1.00 52.02 C ATOM 267 C THR X 328 2.336 -11.462 3.417 1.00 34.32 C ATOM 268 O THR X 328 1.755 -12.007 4.349 1.00 44.13 O ATOM 269 CB THR X 328 4.842 -11.514 3.123 1.00 65.34 C ATOM 270 OG1 THR X 328 4.902 -10.145 2.679 1.00 51.24 O ATOM 271 CG2 THR X 328 6.044 -12.287 2.560 1.00 24.43 C ATOM 0 H THR X 328 3.889 -11.277 0.794 1.00 74.45 H new ATOM 0 HA THR X 328 3.483 -13.216 2.905 1.00 52.02 H new ATOM 0 HB THR X 328 4.888 -11.558 4.211 1.00 65.34 H new ATOM 0 HG1 THR X 328 5.182 -9.572 3.423 1.00 51.24 H new ATOM 0 HG21 THR X 328 6.968 -11.817 2.896 1.00 24.43 H new ATOM 0 HG22 THR X 328 6.012 -13.318 2.913 1.00 24.43 H new ATOM 0 HG23 THR X 328 6.006 -12.275 1.471 1.00 24.43 H new ATOM 279 N GLY X 329 2.037 -10.240 2.973 1.00 42.43 N ATOM 280 CA GLY X 329 1.018 -9.375 3.568 1.00 12.44 C ATOM 281 C GLY X 329 1.621 -8.341 4.513 1.00 3.30 C ATOM 282 O GLY X 329 0.926 -7.450 4.989 1.00 41.43 O ATOM 0 H GLY X 329 2.507 -9.816 2.173 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.469 -8.865 2.776 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.298 -9.986 4.112 1.00 12.44 H new ATOM 286 N PHE X 330 2.927 -8.478 4.794 1.00 64.43 N ATOM 287 CA PHE X 330 3.697 -7.548 5.646 1.00 60.34 C ATOM 288 C PHE X 330 4.789 -6.858 4.813 1.00 52.13 C ATOM 289 O PHE X 330 5.570 -7.545 4.149 1.00 51.01 O ATOM 290 CB PHE X 330 4.339 -8.304 6.841 1.00 24.40 C ATOM 291 CG PHE X 330 3.340 -8.961 7.797 1.00 20.54 C ATOM 292 CD1 PHE X 330 2.878 -10.259 7.573 1.00 13.34 C ATOM 293 CD2 PHE X 330 2.861 -8.272 8.917 1.00 12.42 C ATOM 294 CE1 PHE X 330 1.978 -10.848 8.433 1.00 71.43 C ATOM 295 CE2 PHE X 330 1.959 -8.863 9.775 1.00 12.45 C ATOM 296 CZ PHE X 330 1.515 -10.149 9.535 1.00 14.02 C ATOM 0 H PHE X 330 3.489 -9.248 4.432 1.00 64.43 H new ATOM 0 HA PHE X 330 3.016 -6.794 6.040 1.00 60.34 H new ATOM 0 HB2 PHE X 330 5.006 -9.073 6.450 1.00 24.40 H new ATOM 0 HB3 PHE X 330 4.955 -7.605 7.406 1.00 24.40 H new ATOM 0 HD1 PHE X 330 3.231 -10.809 6.713 1.00 13.34 H new ATOM 0 HD2 PHE X 330 3.202 -7.266 9.111 1.00 12.42 H new ATOM 0 HE1 PHE X 330 1.633 -11.855 8.248 1.00 71.43 H new ATOM 0 HE2 PHE X 330 1.599 -8.320 10.636 1.00 12.45 H new ATOM 0 HZ PHE X 330 0.806 -10.609 10.207 1.00 14.02 H new ATOM 306 N CYS X 331 4.836 -5.515 4.820 1.00 15.04 N ATOM 307 CA CYS X 331 5.988 -4.761 4.284 1.00 3.22 C ATOM 308 C CYS X 331 7.115 -4.728 5.341 1.00 1.03 C ATOM 309 O CYS X 331 6.820 -4.604 6.534 1.00 52.24 O ATOM 310 CB CYS X 331 5.592 -3.312 3.906 1.00 40.12 C ATOM 311 SG CYS X 331 4.440 -3.177 2.504 1.00 41.23 S ATOM 0 H CYS X 331 4.090 -4.926 5.191 1.00 15.04 H new ATOM 0 HA CYS X 331 6.333 -5.264 3.380 1.00 3.22 H new ATOM 0 HB2 CYS X 331 5.141 -2.835 4.776 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.497 -2.753 3.669 1.00 40.12 H new ATOM 316 N PRO X 332 8.423 -4.816 4.930 1.00 60.21 N ATOM 317 CA PRO X 332 9.574 -4.708 5.875 1.00 40.42 C ATOM 318 C PRO X 332 9.713 -3.292 6.485 1.00 65.51 C ATOM 319 O PRO X 332 10.464 -3.094 7.433 1.00 3.44 O ATOM 320 CB PRO X 332 10.795 -5.083 4.995 1.00 60.13 C ATOM 321 CG PRO X 332 10.364 -4.758 3.590 1.00 62.31 C ATOM 322 CD PRO X 332 8.878 -5.050 3.534 1.00 23.20 C ATOM 0 HA PRO X 332 9.460 -5.356 6.744 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.679 -4.513 5.280 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.049 -6.138 5.098 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.566 -3.714 3.351 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.909 -5.362 2.865 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.367 -4.393 2.830 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.682 -6.074 3.215 1.00 23.20 H new ATOM 330 N TYR X 333 8.985 -2.330 5.904 1.00 23.43 N ATOM 331 CA TYR X 333 8.923 -0.938 6.391 1.00 4.35 C ATOM 332 C TYR X 333 7.781 -0.784 7.429 1.00 12.03 C ATOM 333 O TYR X 333 7.805 0.122 8.273 1.00 20.54 O ATOM 334 CB TYR X 333 8.680 0.020 5.200 1.00 12.04 C ATOM 335 CG TYR X 333 9.656 -0.143 4.020 1.00 54.11 C ATOM 336 CD1 TYR X 333 9.367 -1.023 2.967 1.00 25.25 C ATOM 337 CD2 TYR X 333 10.851 0.576 3.958 1.00 63.51 C ATOM 338 CE1 TYR X 333 10.234 -1.177 1.907 1.00 55.41 C ATOM 339 CE2 TYR X 333 11.720 0.424 2.893 1.00 54.21 C ATOM 340 CZ TYR X 333 11.411 -0.454 1.875 1.00 2.41 C ATOM 341 OH TYR X 333 12.276 -0.608 0.818 1.00 24.31 O ATOM 0 H TYR X 333 8.415 -2.494 5.074 1.00 23.43 H new ATOM 0 HA TYR X 333 9.870 -0.688 6.869 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.664 -0.130 4.834 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.740 1.047 5.562 1.00 12.04 H new ATOM 0 HD1 TYR X 333 8.448 -1.590 2.987 1.00 25.25 H new ATOM 0 HD2 TYR X 333 11.101 1.262 4.754 1.00 63.51 H new ATOM 0 HE1 TYR X 333 9.995 -1.860 1.105 1.00 55.41 H new ATOM 0 HE2 TYR X 333 12.638 0.991 2.858 1.00 54.21 H new ATOM 0 HH TYR X 333 13.056 -0.028 0.946 1.00 24.31 H new ATOM 351 N GLY X 334 6.786 -1.697 7.351 1.00 74.52 N ATOM 352 CA GLY X 334 5.594 -1.645 8.198 1.00 55.33 C ATOM 353 C GLY X 334 4.618 -0.571 7.742 1.00 53.34 C ATOM 354 O GLY X 334 4.314 -0.469 6.548 1.00 22.43 O ATOM 0 H GLY X 334 6.795 -2.482 6.700 1.00 74.52 H new ATOM 0 HA2 GLY X 334 5.097 -2.615 8.185 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.890 -1.452 9.229 1.00 55.33 H new ATOM 358 N LEU X 335 4.136 0.248 8.695 1.00 12.54 N ATOM 359 CA LEU X 335 3.240 1.397 8.415 1.00 4.42 C ATOM 360 C LEU X 335 4.044 2.559 7.793 1.00 43.42 C ATOM 361 O LEU X 335 3.478 3.487 7.217 1.00 35.31 O ATOM 362 CB LEU X 335 2.533 1.847 9.730 1.00 14.14 C ATOM 363 CG LEU X 335 1.431 2.952 9.604 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.309 2.521 8.636 1.00 71.21 C ATOM 365 CD2 LEU X 335 0.855 3.315 10.988 1.00 75.42 C ATOM 0 H LEU X 335 4.355 0.135 9.685 1.00 12.54 H new ATOM 0 HA LEU X 335 2.476 1.093 7.699 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.080 0.968 10.189 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.297 2.208 10.419 1.00 14.14 H new ATOM 0 HG LEU X 335 1.902 3.842 9.188 1.00 3.33 H new ATOM 0 HD11 LEU X 335 -0.439 3.311 8.572 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.731 2.340 7.648 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.158 1.608 9.004 1.00 71.21 H new ATOM 0 HD21 LEU X 335 0.092 4.085 10.874 1.00 75.42 H new ATOM 0 HD22 LEU X 335 0.412 2.428 11.442 1.00 75.42 H new ATOM 0 HD23 LEU X 335 1.654 3.689 11.628 1.00 75.42 H new ATOM 377 N ARG X 336 5.374 2.465 7.892 1.00 4.41 N ATOM 378 CA ARG X 336 6.317 3.450 7.335 1.00 64.22 C ATOM 379 C ARG X 336 6.665 3.130 5.855 1.00 0.30 C ATOM 380 O ARG X 336 7.643 3.645 5.314 1.00 52.02 O ATOM 381 CB ARG X 336 7.589 3.444 8.211 1.00 23.12 C ATOM 382 CG ARG X 336 7.342 3.823 9.697 1.00 61.43 C ATOM 383 CD ARG X 336 8.535 3.485 10.604 1.00 71.53 C ATOM 384 NE ARG X 336 9.784 4.123 10.160 1.00 3.12 N ATOM 385 CZ ARG X 336 11.011 3.848 10.646 1.00 13.22 C ATOM 386 NH1 ARG X 336 11.180 2.953 11.624 1.00 62.11 N ATOM 387 NH2 ARG X 336 12.060 4.476 10.148 1.00 61.12 N ATOM 0 H ARG X 336 5.837 1.691 8.369 1.00 4.41 H new ATOM 0 HA ARG X 336 5.858 4.439 7.343 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.039 2.452 8.171 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.312 4.140 7.786 1.00 23.12 H new ATOM 0 HG2 ARG X 336 7.131 4.890 9.765 1.00 61.43 H new ATOM 0 HG3 ARG X 336 6.457 3.299 10.058 1.00 61.43 H new ATOM 0 HD2 ARG X 336 8.313 3.801 11.623 1.00 71.53 H new ATOM 0 HD3 ARG X 336 8.673 2.404 10.629 1.00 71.53 H new ATOM 0 HE ARG X 336 9.716 4.829 9.427 1.00 3.12 H new ATOM 0 HH11 ARG X 336 10.373 2.466 12.014 1.00 62.11 H new ATOM 0 HH12 ARG X 336 12.116 2.757 11.980 1.00 62.11 H new ATOM 0 HH21 ARG X 336 11.938 5.162 9.403 1.00 61.12 H new ATOM 0 HH22 ARG X 336 12.993 4.276 10.508 1.00 61.12 H new ATOM 401 N CYS X 337 5.838 2.287 5.216 1.00 42.44 N ATOM 402 CA CYS X 337 6.024 1.875 3.818 1.00 2.33 C ATOM 403 C CYS X 337 5.707 3.012 2.833 1.00 43.43 C ATOM 404 O CYS X 337 4.779 3.795 3.051 1.00 20.10 O ATOM 405 CB CYS X 337 5.140 0.646 3.518 1.00 74.14 C ATOM 406 SG CYS X 337 5.218 0.048 1.791 1.00 15.14 S ATOM 0 H CYS X 337 5.018 1.871 5.658 1.00 42.44 H new ATOM 0 HA CYS X 337 7.074 1.616 3.683 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.434 -0.166 4.183 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.105 0.894 3.756 1.00 74.14 H new ATOM 411 N GLU X 338 6.486 3.065 1.744 1.00 34.14 N ATOM 412 CA GLU X 338 6.347 4.078 0.682 1.00 23.31 C ATOM 413 C GLU X 338 5.143 3.769 -0.237 1.00 62.13 C ATOM 414 O GLU X 338 4.484 4.674 -0.764 1.00 13.31 O ATOM 415 CB GLU X 338 7.657 4.107 -0.149 1.00 12.21 C ATOM 416 CG GLU X 338 8.932 4.445 0.665 1.00 24.52 C ATOM 417 CD GLU X 338 8.937 5.892 1.195 1.00 34.20 C ATOM 418 OE1 GLU X 338 8.569 6.123 2.363 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.305 6.808 0.430 1.00 41.04 O ATOM 0 H GLU X 338 7.240 2.400 1.571 1.00 34.14 H new ATOM 0 HA GLU X 338 6.168 5.050 1.141 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.792 3.135 -0.623 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.548 4.840 -0.949 1.00 12.21 H new ATOM 0 HG2 GLU X 338 9.015 3.755 1.505 1.00 24.52 H new ATOM 0 HG3 GLU X 338 9.810 4.290 0.038 1.00 24.52 H new ATOM 426 N PHE X 339 4.871 2.471 -0.397 1.00 14.42 N ATOM 427 CA PHE X 339 3.923 1.949 -1.389 1.00 1.05 C ATOM 428 C PHE X 339 2.511 1.807 -0.796 1.00 62.15 C ATOM 429 O PHE X 339 2.342 1.622 0.416 1.00 54.23 O ATOM 430 CB PHE X 339 4.429 0.582 -1.911 1.00 31.22 C ATOM 431 CG PHE X 339 5.851 0.621 -2.460 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.933 0.191 -1.687 1.00 12.35 C ATOM 433 CD2 PHE X 339 6.103 1.107 -3.743 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.216 0.238 -2.185 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.388 1.150 -4.239 1.00 32.23 C ATOM 436 CZ PHE X 339 8.443 0.717 -3.460 1.00 22.13 C ATOM 0 H PHE X 339 5.309 1.742 0.166 1.00 14.42 H new ATOM 0 HA PHE X 339 3.861 2.657 -2.216 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.382 -0.146 -1.101 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.757 0.231 -2.694 1.00 31.22 H new ATOM 0 HD1 PHE X 339 6.761 -0.182 -0.688 1.00 12.35 H new ATOM 0 HD2 PHE X 339 5.282 1.453 -4.354 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.044 -0.099 -1.579 1.00 4.41 H new ATOM 0 HE2 PHE X 339 7.570 1.522 -5.236 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.450 0.753 -3.850 1.00 22.13 H new ATOM 446 N VAL X 340 1.519 1.866 -1.695 1.00 51.32 N ATOM 447 CA VAL X 340 0.085 1.807 -1.367 1.00 45.13 C ATOM 448 C VAL X 340 -0.323 0.400 -0.869 1.00 44.32 C ATOM 449 O VAL X 340 -0.069 -0.607 -1.534 1.00 2.03 O ATOM 450 CB VAL X 340 -0.774 2.197 -2.634 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.296 2.159 -2.351 1.00 21.34 C ATOM 452 CG2 VAL X 340 -0.360 3.585 -3.188 1.00 64.22 C ATOM 0 H VAL X 340 1.694 1.958 -2.696 1.00 51.32 H new ATOM 0 HA VAL X 340 -0.105 2.518 -0.563 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.566 1.443 -3.393 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.841 2.435 -3.254 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.584 1.153 -2.046 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -2.535 2.862 -1.553 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.969 3.825 -4.060 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -0.511 4.343 -2.420 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.691 3.563 -3.475 1.00 64.22 H new ATOM 462 N HIS X 341 -0.935 0.346 0.319 1.00 2.12 N ATOM 463 CA HIS X 341 -1.492 -0.894 0.892 1.00 2.31 C ATOM 464 C HIS X 341 -2.952 -1.087 0.411 1.00 43.14 C ATOM 465 O HIS X 341 -3.760 -0.171 0.555 1.00 63.54 O ATOM 466 CB HIS X 341 -1.425 -0.869 2.452 1.00 64.31 C ATOM 467 CG HIS X 341 -0.028 -0.839 3.008 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.280 -0.651 4.328 1.00 1.10 N ATOM 469 CD2 HIS X 341 1.145 -1.003 2.378 1.00 4.15 C ATOM 470 CE1 HIS X 341 1.607 -0.705 4.460 1.00 14.20 C ATOM 471 NE2 HIS X 341 2.194 -0.918 3.292 1.00 0.33 N ATOM 0 H HIS X 341 -1.061 1.163 0.917 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.892 -1.736 0.547 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -1.967 0.005 2.814 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.940 -1.747 2.841 1.00 64.31 H new ATOM 0 HD1 HIS X 341 -0.390 -0.496 5.082 1.00 1.10 H new ATOM 0 HD2 HIS X 341 1.260 -1.176 1.318 1.00 4.15 H new ATOM 0 HE1 HIS X 341 2.133 -0.590 5.396 1.00 14.20 H new ATOM 479 N PRO X 342 -3.305 -2.282 -0.187 1.00 14.14 N ATOM 480 CA PRO X 342 -4.708 -2.604 -0.581 1.00 0.44 C ATOM 481 C PRO X 342 -5.602 -2.772 0.663 1.00 3.13 C ATOM 482 O PRO X 342 -6.790 -2.442 0.639 1.00 53.25 O ATOM 483 CB PRO X 342 -4.563 -3.937 -1.370 1.00 1.03 C ATOM 484 CG PRO X 342 -3.304 -4.559 -0.833 1.00 51.23 C ATOM 485 CD PRO X 342 -2.377 -3.390 -0.533 1.00 24.40 C ATOM 0 HA PRO X 342 -5.182 -1.820 -1.171 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.424 -4.586 -1.213 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.490 -3.757 -2.443 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -3.505 -5.142 0.065 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -2.859 -5.238 -1.561 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -1.700 -3.617 0.291 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.758 -3.139 -1.394 1.00 24.40 H new ATOM 493 N THR X 343 -4.982 -3.268 1.743 1.00 54.13 N ATOM 494 CA THR X 343 -5.617 -3.466 3.046 1.00 63.11 C ATOM 495 C THR X 343 -6.000 -2.110 3.676 1.00 55.21 C ATOM 496 O THR X 343 -6.980 -2.021 4.421 1.00 51.21 O ATOM 497 CB THR X 343 -4.635 -4.226 3.976 1.00 22.34 C ATOM 498 OG1 THR X 343 -3.382 -3.518 3.998 1.00 11.41 O ATOM 499 CG2 THR X 343 -4.395 -5.673 3.509 1.00 24.11 C ATOM 0 H THR X 343 -4.001 -3.548 1.730 1.00 54.13 H new ATOM 0 HA THR X 343 -6.529 -4.049 2.916 1.00 63.11 H new ATOM 0 HB THR X 343 -5.076 -4.273 4.972 1.00 22.34 H new ATOM 0 HG1 THR X 343 -2.651 -4.142 3.807 1.00 11.41 H new ATOM 0 HG21 THR X 343 -3.701 -6.165 4.191 1.00 24.11 H new ATOM 0 HG22 THR X 343 -5.341 -6.214 3.501 1.00 24.11 H new ATOM 0 HG23 THR X 343 -3.973 -5.666 2.504 1.00 24.11 H new ATOM 507 N ASP X 344 -5.195 -1.065 3.376 1.00 51.33 N ATOM 508 CA ASP X 344 -5.524 0.314 3.744 1.00 52.31 C ATOM 509 C ASP X 344 -6.643 0.805 2.801 1.00 4.34 C ATOM 510 O ASP X 344 -6.387 1.145 1.642 1.00 31.43 O ATOM 511 CB ASP X 344 -4.268 1.222 3.670 1.00 71.23 C ATOM 512 CG ASP X 344 -4.551 2.683 4.070 1.00 32.14 C ATOM 513 OD1 ASP X 344 -4.597 3.563 3.182 1.00 3.12 O ATOM 514 OD2 ASP X 344 -4.759 2.950 5.267 1.00 21.32 O ATOM 0 H ASP X 344 -4.310 -1.161 2.877 1.00 51.33 H new ATOM 0 HA ASP X 344 -5.874 0.357 4.775 1.00 52.31 H new ATOM 0 HB2 ASP X 344 -3.495 0.816 4.323 1.00 71.23 H new ATOM 0 HB3 ASP X 344 -3.871 1.200 2.655 1.00 71.23 H new ATOM 519 N LYS X 345 -7.883 0.777 3.306 1.00 23.42 N ATOM 520 CA LYS X 345 -9.093 1.026 2.509 1.00 43.43 C ATOM 521 C LYS X 345 -9.327 2.529 2.312 1.00 71.32 C ATOM 522 O LYS X 345 -8.947 3.342 3.170 1.00 64.25 O ATOM 523 CB LYS X 345 -10.310 0.371 3.199 1.00 1.51 C ATOM 524 CG LYS X 345 -10.133 -1.132 3.508 1.00 31.12 C ATOM 525 CD LYS X 345 -11.403 -1.766 4.113 1.00 24.10 C ATOM 526 CE LYS X 345 -12.594 -1.767 3.134 1.00 40.03 C ATOM 527 NZ LYS X 345 -13.829 -2.316 3.749 1.00 35.11 N ATOM 0 H LYS X 345 -8.077 0.579 4.288 1.00 23.42 H new ATOM 0 HA LYS X 345 -8.958 0.583 1.522 1.00 43.43 H new ATOM 0 HB2 LYS X 345 -10.513 0.900 4.130 1.00 1.51 H new ATOM 0 HB3 LYS X 345 -11.186 0.498 2.563 1.00 1.51 H new ATOM 0 HG2 LYS X 345 -9.869 -1.659 2.591 1.00 31.12 H new ATOM 0 HG3 LYS X 345 -9.301 -1.261 4.201 1.00 31.12 H new ATOM 0 HD2 LYS X 345 -11.184 -2.791 4.413 1.00 24.10 H new ATOM 0 HD3 LYS X 345 -11.681 -1.222 5.016 1.00 24.10 H new ATOM 0 HE2 LYS X 345 -12.782 -0.749 2.793 1.00 40.03 H new ATOM 0 HE3 LYS X 345 -12.337 -2.355 2.253 1.00 40.03 H new ATOM 0 HZ1 LYS X 345 -14.602 -2.296 3.053 1.00 35.11 H new ATOM 0 HZ2 LYS X 345 -13.660 -3.297 4.051 1.00 35.11 H new ATOM 0 HZ3 LYS X 345 -14.091 -1.740 4.574 1.00 35.11 H new ATOM 541 N GLU X 346 -9.931 2.888 1.171 1.00 15.31 N ATOM 542 CA GLU X 346 -10.212 4.279 0.808 1.00 13.10 C ATOM 543 C GLU X 346 -11.638 4.671 1.282 1.00 72.15 C ATOM 544 O GLU X 346 -12.624 4.218 0.663 1.00 32.31 O ATOM 545 CB GLU X 346 -10.019 4.460 -0.729 1.00 74.32 C ATOM 546 CG GLU X 346 -10.176 5.908 -1.237 1.00 73.24 C ATOM 547 CD GLU X 346 -9.304 6.913 -0.462 1.00 11.21 C ATOM 548 OE1 GLU X 346 -8.062 6.777 -0.469 1.00 33.12 O ATOM 549 OE2 GLU X 346 -9.858 7.828 0.186 1.00 62.32 O ATOM 550 OXT GLU X 346 -11.772 5.438 2.261 1.00 34.27 O ATOM 0 H GLU X 346 -10.240 2.214 0.470 1.00 15.31 H new ATOM 0 HA GLU X 346 -9.515 4.951 1.308 1.00 13.10 H new ATOM 0 HB2 GLU X 346 -9.026 4.101 -1.001 1.00 74.32 H new ATOM 0 HB3 GLU X 346 -10.740 3.828 -1.248 1.00 74.32 H new ATOM 0 HG2 GLU X 346 -9.914 5.947 -2.294 1.00 73.24 H new ATOM 0 HG3 GLU X 346 -11.222 6.204 -1.157 1.00 73.24 H new TER 557 GLU X 346 HETATM 558 ZN ZN X 401 3.620 -1.311 1.927 1.00 32.11 ZN