USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 330 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: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.0243 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.26 X(o=-0.26,f=0.032) USER MOD Single : A 29 ASN : amide:sc= -1.84! X(o=-1.8!,f=-1.6) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 21:sc= 0.553 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 77:sc= 0.674 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -23.149 12.542 13.380 1.00 0.00 N ATOM 2 CA GLY A 1 -22.359 11.345 13.160 1.00 0.00 C ATOM 3 C GLY A 1 -20.986 11.651 12.595 1.00 0.00 C ATOM 4 O GLY A 1 -20.043 11.907 13.344 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.078 12.279 13.767 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.657 13.164 14.053 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.279 13.043 12.478 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.249 10.808 14.102 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.891 10.683 12.476 1.00 0.00 H new ATOM 8 N SER A 2 -20.873 11.623 11.271 1.00 0.00 N ATOM 9 CA SER A 2 -19.604 11.894 10.607 1.00 0.00 C ATOM 10 C SER A 2 -18.939 13.136 11.192 1.00 0.00 C ATOM 11 O SER A 2 -19.613 14.087 11.586 1.00 0.00 O ATOM 12 CB SER A 2 -19.820 12.078 9.104 1.00 0.00 C ATOM 13 OG SER A 2 -18.670 11.689 8.372 1.00 0.00 O ATOM 0 H SER A 2 -21.645 11.415 10.637 1.00 0.00 H new ATOM 0 HA SER A 2 -18.947 11.040 10.771 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.677 11.487 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.054 13.121 8.892 1.00 0.00 H new ATOM 0 HG SER A 2 -18.834 11.814 7.414 1.00 0.00 H new ATOM 19 N SER A 3 -17.611 13.119 11.246 1.00 0.00 N ATOM 20 CA SER A 3 -16.853 14.241 11.787 1.00 0.00 C ATOM 21 C SER A 3 -15.359 14.061 11.534 1.00 0.00 C ATOM 22 O SER A 3 -14.880 12.943 11.347 1.00 0.00 O ATOM 23 CB SER A 3 -17.114 14.384 13.288 1.00 0.00 C ATOM 24 OG SER A 3 -16.822 13.179 13.973 1.00 0.00 O ATOM 0 H SER A 3 -17.038 12.340 10.922 1.00 0.00 H new ATOM 0 HA SER A 3 -17.183 15.148 11.280 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.504 15.192 13.691 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.156 14.658 13.455 1.00 0.00 H new ATOM 0 HG SER A 3 -16.995 13.297 14.930 1.00 0.00 H new ATOM 30 N GLY A 4 -14.628 15.171 11.529 1.00 0.00 N ATOM 31 CA GLY A 4 -13.196 15.115 11.297 1.00 0.00 C ATOM 32 C GLY A 4 -12.549 16.485 11.332 1.00 0.00 C ATOM 33 O GLY A 4 -12.830 17.334 10.486 1.00 0.00 O ATOM 0 H GLY A 4 -15.001 16.108 11.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.733 14.479 12.052 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.006 14.651 10.329 1.00 0.00 H new ATOM 37 N SER A 5 -11.681 16.703 12.315 1.00 0.00 N ATOM 38 CA SER A 5 -10.996 17.982 12.461 1.00 0.00 C ATOM 39 C SER A 5 -10.363 18.413 11.141 1.00 0.00 C ATOM 40 O SER A 5 -10.264 17.624 10.201 1.00 0.00 O ATOM 41 CB SER A 5 -9.924 17.890 13.548 1.00 0.00 C ATOM 42 OG SER A 5 -8.831 17.094 13.120 1.00 0.00 O ATOM 0 H SER A 5 -11.436 16.010 13.022 1.00 0.00 H new ATOM 0 HA SER A 5 -11.734 18.730 12.752 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.572 18.890 13.802 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.356 17.464 14.454 1.00 0.00 H new ATOM 0 HG SER A 5 -8.158 17.052 13.832 1.00 0.00 H new ATOM 48 N SER A 6 -9.937 19.670 11.079 1.00 0.00 N ATOM 49 CA SER A 6 -9.317 20.209 9.875 1.00 0.00 C ATOM 50 C SER A 6 -7.951 19.573 9.636 1.00 0.00 C ATOM 51 O SER A 6 -7.141 19.452 10.554 1.00 0.00 O ATOM 52 CB SER A 6 -9.173 21.728 9.985 1.00 0.00 C ATOM 53 OG SER A 6 -8.343 22.238 8.955 1.00 0.00 O ATOM 0 H SER A 6 -10.010 20.335 11.849 1.00 0.00 H new ATOM 0 HA SER A 6 -9.961 19.973 9.028 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.156 22.195 9.928 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.753 21.987 10.957 1.00 0.00 H new ATOM 0 HG SER A 6 -8.268 23.211 9.047 1.00 0.00 H new ATOM 59 N GLY A 7 -7.702 19.168 8.394 1.00 0.00 N ATOM 60 CA GLY A 7 -6.433 18.549 8.056 1.00 0.00 C ATOM 61 C GLY A 7 -6.598 17.352 7.142 1.00 0.00 C ATOM 62 O GLY A 7 -7.495 17.324 6.299 1.00 0.00 O ATOM 0 H GLY A 7 -8.356 19.257 7.616 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.790 19.285 7.573 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.929 18.237 8.971 1.00 0.00 H new ATOM 66 N SER A 8 -5.729 16.359 7.306 1.00 0.00 N ATOM 67 CA SER A 8 -5.779 15.156 6.485 1.00 0.00 C ATOM 68 C SER A 8 -5.536 15.489 5.017 1.00 0.00 C ATOM 69 O SER A 8 -6.184 14.939 4.128 1.00 0.00 O ATOM 70 CB SER A 8 -7.132 14.460 6.644 1.00 0.00 C ATOM 71 OG SER A 8 -7.369 14.107 7.997 1.00 0.00 O ATOM 0 H SER A 8 -4.982 16.365 8.000 1.00 0.00 H new ATOM 0 HA SER A 8 -4.990 14.484 6.822 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.926 15.118 6.292 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.160 13.566 6.021 1.00 0.00 H new ATOM 0 HG SER A 8 -8.241 13.665 8.072 1.00 0.00 H new ATOM 77 N GLY A 9 -4.595 16.396 4.770 1.00 0.00 N ATOM 78 CA GLY A 9 -4.282 16.789 3.408 1.00 0.00 C ATOM 79 C GLY A 9 -3.924 15.605 2.531 1.00 0.00 C ATOM 80 O GLY A 9 -3.866 14.469 3.002 1.00 0.00 O ATOM 0 H GLY A 9 -4.044 16.865 5.489 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.137 17.310 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.451 17.494 3.418 1.00 0.00 H new ATOM 84 N LYS A 10 -3.685 15.870 1.252 1.00 0.00 N ATOM 85 CA LYS A 10 -3.331 14.819 0.305 1.00 0.00 C ATOM 86 C LYS A 10 -2.360 13.825 0.934 1.00 0.00 C ATOM 87 O LYS A 10 -1.204 14.155 1.201 1.00 0.00 O ATOM 88 CB LYS A 10 -2.711 15.427 -0.955 1.00 0.00 C ATOM 89 CG LYS A 10 -2.738 14.496 -2.155 1.00 0.00 C ATOM 90 CD LYS A 10 -1.851 15.008 -3.278 1.00 0.00 C ATOM 91 CE LYS A 10 -1.534 13.911 -4.282 1.00 0.00 C ATOM 92 NZ LYS A 10 -2.653 13.697 -5.241 1.00 0.00 N ATOM 0 H LYS A 10 -3.730 16.805 0.846 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.243 14.287 0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.243 16.345 -1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.678 15.705 -0.744 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.407 13.502 -1.853 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.762 14.395 -2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.346 15.835 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.923 15.400 -2.861 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.630 14.172 -4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.328 12.982 -3.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.398 12.942 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.510 13.423 -4.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.833 14.577 -5.766 1.00 0.00 H new ATOM 106 N LYS A 11 -2.836 12.607 1.167 1.00 0.00 N ATOM 107 CA LYS A 11 -2.010 11.563 1.762 1.00 0.00 C ATOM 108 C LYS A 11 -1.269 10.776 0.685 1.00 0.00 C ATOM 109 O LYS A 11 -1.712 10.675 -0.459 1.00 0.00 O ATOM 110 CB LYS A 11 -2.872 10.616 2.599 1.00 0.00 C ATOM 111 CG LYS A 11 -3.504 11.279 3.811 1.00 0.00 C ATOM 112 CD LYS A 11 -4.788 10.579 4.223 1.00 0.00 C ATOM 113 CE LYS A 11 -5.970 11.043 3.386 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.259 10.900 4.118 1.00 0.00 N ATOM 0 H LYS A 11 -3.790 12.318 0.953 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.274 12.041 2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.660 10.203 1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.259 9.779 2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.799 11.267 4.642 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.714 12.325 3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.666 9.501 4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.988 10.774 5.277 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.827 12.086 3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.011 10.465 2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.040 11.227 3.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.408 9.901 4.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.231 11.472 4.986 1.00 0.00 H new ATOM 128 N PRO A 12 -0.115 10.203 1.058 1.00 0.00 N ATOM 129 CA PRO A 12 0.710 9.413 0.140 1.00 0.00 C ATOM 130 C PRO A 12 0.057 8.085 -0.230 1.00 0.00 C ATOM 131 O PRO A 12 -0.700 8.003 -1.197 1.00 0.00 O ATOM 132 CB PRO A 12 1.996 9.173 0.934 1.00 0.00 C ATOM 133 CG PRO A 12 1.582 9.267 2.362 1.00 0.00 C ATOM 134 CD PRO A 12 0.473 10.282 2.406 1.00 0.00 C ATOM 0 HA PRO A 12 0.868 9.926 -0.809 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.424 8.196 0.709 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.755 9.917 0.692 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.241 8.301 2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.417 9.574 2.991 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.259 10.045 3.178 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.851 11.281 2.622 1.00 0.00 H new ATOM 142 N TYR A 13 0.354 7.049 0.546 1.00 0.00 N ATOM 143 CA TYR A 13 -0.202 5.725 0.299 1.00 0.00 C ATOM 144 C TYR A 13 -1.348 5.427 1.261 1.00 0.00 C ATOM 145 O TYR A 13 -1.646 6.221 2.153 1.00 0.00 O ATOM 146 CB TYR A 13 0.885 4.657 0.437 1.00 0.00 C ATOM 147 CG TYR A 13 2.014 4.812 -0.556 1.00 0.00 C ATOM 148 CD1 TYR A 13 1.841 4.473 -1.893 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.254 5.295 -0.158 1.00 0.00 C ATOM 150 CE1 TYR A 13 2.871 4.612 -2.804 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.289 5.439 -1.063 1.00 0.00 C ATOM 152 CZ TYR A 13 4.092 5.095 -2.384 1.00 0.00 C ATOM 153 OH TYR A 13 5.121 5.235 -3.287 1.00 0.00 O ATOM 0 H TYR A 13 0.977 7.101 1.352 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.592 5.707 -0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.293 4.694 1.447 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.434 3.673 0.311 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.886 4.095 -2.225 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.412 5.563 0.876 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.720 4.344 -3.839 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.246 5.819 -0.738 1.00 0.00 H new ATOM 0 HH TYR A 13 5.700 5.976 -3.011 1.00 0.00 H new ATOM 163 N GLU A 14 -1.987 4.276 1.073 1.00 0.00 N ATOM 164 CA GLU A 14 -3.100 3.873 1.924 1.00 0.00 C ATOM 165 C GLU A 14 -3.266 2.356 1.921 1.00 0.00 C ATOM 166 O GLU A 14 -3.540 1.752 0.883 1.00 0.00 O ATOM 167 CB GLU A 14 -4.396 4.539 1.456 1.00 0.00 C ATOM 168 CG GLU A 14 -4.683 4.342 -0.023 1.00 0.00 C ATOM 169 CD GLU A 14 -5.934 5.067 -0.476 1.00 0.00 C ATOM 170 OE1 GLU A 14 -5.901 6.313 -0.554 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.946 4.390 -0.752 1.00 0.00 O ATOM 0 H GLU A 14 -1.753 3.607 0.339 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.881 4.195 2.942 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.229 4.140 2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.343 5.607 1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.832 4.696 -0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.790 3.277 -0.230 1.00 0.00 H new ATOM 178 N CYS A 15 -3.097 1.746 3.089 1.00 0.00 N ATOM 179 CA CYS A 15 -3.226 0.300 3.223 1.00 0.00 C ATOM 180 C CYS A 15 -4.625 -0.160 2.824 1.00 0.00 C ATOM 181 O CYS A 15 -5.483 0.652 2.477 1.00 0.00 O ATOM 182 CB CYS A 15 -2.926 -0.129 4.661 1.00 0.00 C ATOM 183 SG CYS A 15 -2.218 -1.801 4.806 1.00 0.00 S ATOM 0 H CYS A 15 -2.870 2.231 3.957 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.504 -0.168 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.234 0.587 5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.847 -0.085 5.242 1.00 0.00 H new ATOM 188 N LYS A 16 -4.849 -1.469 2.878 1.00 0.00 N ATOM 189 CA LYS A 16 -6.143 -2.039 2.524 1.00 0.00 C ATOM 190 C LYS A 16 -6.852 -2.587 3.759 1.00 0.00 C ATOM 191 O LYS A 16 -8.079 -2.553 3.847 1.00 0.00 O ATOM 192 CB LYS A 16 -5.968 -3.152 1.489 1.00 0.00 C ATOM 193 CG LYS A 16 -5.834 -2.642 0.064 1.00 0.00 C ATOM 194 CD LYS A 16 -4.390 -2.317 -0.279 1.00 0.00 C ATOM 195 CE LYS A 16 -4.299 -1.372 -1.467 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.225 -2.110 -2.758 1.00 0.00 N ATOM 0 H LYS A 16 -4.150 -2.155 3.164 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.756 -1.246 2.096 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.083 -3.736 1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.822 -3.827 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.213 -3.393 -0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.449 -1.751 -0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.902 -1.865 0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.852 -3.238 -0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.167 -0.713 -1.474 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.419 -0.738 -1.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.164 -1.431 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.382 -2.720 -2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.077 -2.696 -2.872 1.00 0.00 H new ATOM 210 N GLU A 17 -6.071 -3.090 4.710 1.00 0.00 N ATOM 211 CA GLU A 17 -6.625 -3.643 5.940 1.00 0.00 C ATOM 212 C GLU A 17 -6.810 -2.554 6.992 1.00 0.00 C ATOM 213 O GLU A 17 -7.935 -2.191 7.336 1.00 0.00 O ATOM 214 CB GLU A 17 -5.715 -4.745 6.485 1.00 0.00 C ATOM 215 CG GLU A 17 -6.041 -5.154 7.912 1.00 0.00 C ATOM 216 CD GLU A 17 -7.274 -6.033 7.999 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.269 -7.123 7.390 1.00 0.00 O ATOM 218 OE2 GLU A 17 -8.243 -5.630 8.676 1.00 0.00 O ATOM 0 H GLU A 17 -5.053 -3.126 4.652 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.601 -4.069 5.709 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.791 -5.620 5.839 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.680 -4.405 6.441 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.190 -5.685 8.337 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.193 -4.260 8.517 1.00 0.00 H new ATOM 225 N CYS A 18 -5.697 -2.036 7.501 1.00 0.00 N ATOM 226 CA CYS A 18 -5.734 -0.989 8.515 1.00 0.00 C ATOM 227 C CYS A 18 -5.911 0.384 7.873 1.00 0.00 C ATOM 228 O CYS A 18 -6.005 1.397 8.566 1.00 0.00 O ATOM 229 CB CYS A 18 -4.451 -1.013 9.349 1.00 0.00 C ATOM 230 SG CYS A 18 -2.950 -0.568 8.418 1.00 0.00 S ATOM 0 H CYS A 18 -4.758 -2.325 7.227 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.587 -1.178 9.167 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.563 -0.326 10.187 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.322 -2.010 9.769 1.00 0.00 H new ATOM 235 N ARG A 19 -5.955 0.409 6.545 1.00 0.00 N ATOM 236 CA ARG A 19 -6.120 1.656 5.809 1.00 0.00 C ATOM 237 C ARG A 19 -5.209 2.744 6.372 1.00 0.00 C ATOM 238 O ARG A 19 -5.648 3.865 6.628 1.00 0.00 O ATOM 239 CB ARG A 19 -7.577 2.118 5.865 1.00 0.00 C ATOM 240 CG ARG A 19 -8.507 1.308 4.975 1.00 0.00 C ATOM 241 CD ARG A 19 -8.789 -0.064 5.567 1.00 0.00 C ATOM 242 NE ARG A 19 -10.045 -0.625 5.074 1.00 0.00 N ATOM 243 CZ ARG A 19 -11.239 -0.123 5.367 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.340 0.944 6.147 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.336 -0.690 4.880 1.00 0.00 N ATOM 0 H ARG A 19 -5.879 -0.421 5.957 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.843 1.475 4.770 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.929 2.058 6.895 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.629 3.166 5.571 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.445 1.847 4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.060 1.195 3.987 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.969 -0.740 5.323 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.827 0.011 6.654 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.002 -1.447 4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.499 1.382 6.524 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.258 1.327 6.370 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.262 -1.512 4.280 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.253 -0.304 5.105 1.00 0.00 H new ATOM 259 N LYS A 20 -3.939 2.404 6.562 1.00 0.00 N ATOM 260 CA LYS A 20 -2.965 3.350 7.094 1.00 0.00 C ATOM 261 C LYS A 20 -2.062 3.882 5.986 1.00 0.00 C ATOM 262 O LYS A 20 -1.676 3.146 5.078 1.00 0.00 O ATOM 263 CB LYS A 20 -2.118 2.685 8.181 1.00 0.00 C ATOM 264 CG LYS A 20 -1.462 3.672 9.131 1.00 0.00 C ATOM 265 CD LYS A 20 -0.588 2.966 10.154 1.00 0.00 C ATOM 266 CE LYS A 20 -0.308 3.854 11.356 1.00 0.00 C ATOM 267 NZ LYS A 20 0.063 3.059 12.559 1.00 0.00 N ATOM 0 H LYS A 20 -3.560 1.480 6.355 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.510 4.188 7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.748 2.005 8.755 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.344 2.080 7.708 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.859 4.379 8.562 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.231 4.249 9.645 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.079 2.050 10.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.354 2.673 9.689 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.499 4.547 11.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.190 4.456 11.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.246 3.701 13.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.717 2.416 12.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.919 2.504 12.358 1.00 0.00 H new ATOM 281 N THR A 21 -1.728 5.167 6.066 1.00 0.00 N ATOM 282 CA THR A 21 -0.871 5.797 5.071 1.00 0.00 C ATOM 283 C THR A 21 0.600 5.666 5.449 1.00 0.00 C ATOM 284 O THR A 21 0.931 5.236 6.555 1.00 0.00 O ATOM 285 CB THR A 21 -1.213 7.289 4.898 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.869 8.011 6.085 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.693 7.473 4.597 1.00 0.00 C ATOM 0 H THR A 21 -2.039 5.791 6.811 1.00 0.00 H new ATOM 0 HA THR A 21 -1.049 5.279 4.129 1.00 0.00 H new ATOM 0 HB THR A 21 -0.637 7.677 4.058 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.088 8.959 5.966 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.911 8.534 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.945 6.946 3.677 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.284 7.070 5.419 1.00 0.00 H new ATOM 295 N PHE A 22 1.480 6.039 4.526 1.00 0.00 N ATOM 296 CA PHE A 22 2.917 5.963 4.763 1.00 0.00 C ATOM 297 C PHE A 22 3.654 7.052 3.990 1.00 0.00 C ATOM 298 O PHE A 22 3.494 7.183 2.776 1.00 0.00 O ATOM 299 CB PHE A 22 3.449 4.586 4.360 1.00 0.00 C ATOM 300 CG PHE A 22 2.806 3.453 5.107 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.556 2.984 4.739 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.453 2.857 6.178 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.961 1.941 5.424 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.864 1.813 6.866 1.00 0.00 C ATOM 305 CZ PHE A 22 1.616 1.355 6.490 1.00 0.00 C ATOM 0 H PHE A 22 1.223 6.397 3.606 1.00 0.00 H new ATOM 0 HA PHE A 22 3.093 6.116 5.828 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.290 4.443 3.291 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.525 4.558 4.529 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.040 3.439 3.907 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.428 3.212 6.478 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.014 1.585 5.126 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.379 1.355 7.697 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.153 0.541 7.028 1.00 0.00 H new ATOM 315 N ILE A 23 4.461 7.831 4.702 1.00 0.00 N ATOM 316 CA ILE A 23 5.224 8.909 4.084 1.00 0.00 C ATOM 317 C ILE A 23 6.191 8.367 3.037 1.00 0.00 C ATOM 318 O ILE A 23 6.333 8.938 1.956 1.00 0.00 O ATOM 319 CB ILE A 23 6.016 9.711 5.132 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.068 10.305 6.176 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.825 10.810 4.458 1.00 0.00 C ATOM 322 CD1 ILE A 23 4.063 11.275 5.597 1.00 0.00 C ATOM 0 H ILE A 23 4.604 7.736 5.708 1.00 0.00 H new ATOM 0 HA ILE A 23 4.503 9.570 3.602 1.00 0.00 H new ATOM 0 HB ILE A 23 6.706 9.036 5.638 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.534 9.495 6.673 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.655 10.815 6.939 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.380 11.368 5.212 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.524 10.365 3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.152 11.485 3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.424 11.656 6.394 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.589 12.105 5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.450 10.764 4.854 1.00 0.00 H new ATOM 334 N GLN A 24 6.852 7.262 3.366 1.00 0.00 N ATOM 335 CA GLN A 24 7.805 6.642 2.452 1.00 0.00 C ATOM 336 C GLN A 24 7.290 5.293 1.961 1.00 0.00 C ATOM 337 O GLN A 24 6.564 4.599 2.673 1.00 0.00 O ATOM 338 CB GLN A 24 9.160 6.465 3.139 1.00 0.00 C ATOM 339 CG GLN A 24 9.843 7.778 3.486 1.00 0.00 C ATOM 340 CD GLN A 24 11.105 7.582 4.302 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.053 7.445 5.524 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.250 7.567 3.628 1.00 0.00 N ATOM 0 H GLN A 24 6.746 6.778 4.257 1.00 0.00 H new ATOM 0 HA GLN A 24 7.925 7.299 1.591 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.022 5.885 4.051 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.815 5.885 2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.088 8.309 2.567 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.149 8.408 4.043 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.247 7.684 2.615 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.132 7.438 4.124 1.00 0.00 H new ATOM 351 N ILE A 25 7.671 4.929 0.742 1.00 0.00 N ATOM 352 CA ILE A 25 7.248 3.663 0.156 1.00 0.00 C ATOM 353 C ILE A 25 7.917 2.484 0.855 1.00 0.00 C ATOM 354 O ILE A 25 7.386 1.374 0.868 1.00 0.00 O ATOM 355 CB ILE A 25 7.570 3.603 -1.349 1.00 0.00 C ATOM 356 CG1 ILE A 25 7.134 2.257 -1.933 1.00 0.00 C ATOM 357 CG2 ILE A 25 9.056 3.831 -1.582 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.642 2.020 -1.856 1.00 0.00 C ATOM 0 H ILE A 25 8.272 5.493 0.141 1.00 0.00 H new ATOM 0 HA ILE A 25 6.168 3.598 0.291 1.00 0.00 H new ATOM 0 HB ILE A 25 7.017 4.394 -1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.449 2.203 -2.975 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.649 1.456 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 25 9.268 3.786 -2.650 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.338 4.811 -1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.628 3.060 -1.066 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.405 1.048 -2.288 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.324 2.041 -0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.121 2.800 -2.411 1.00 0.00 H new ATOM 370 N GLY A 26 9.086 2.733 1.437 1.00 0.00 N ATOM 371 CA GLY A 26 9.808 1.683 2.131 1.00 0.00 C ATOM 372 C GLY A 26 9.058 1.168 3.344 1.00 0.00 C ATOM 373 O GLY A 26 8.893 -0.040 3.514 1.00 0.00 O ATOM 0 H GLY A 26 9.546 3.643 1.440 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.992 0.857 1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.782 2.061 2.443 1.00 0.00 H new ATOM 377 N HIS A 27 8.604 2.087 4.191 1.00 0.00 N ATOM 378 CA HIS A 27 7.868 1.719 5.395 1.00 0.00 C ATOM 379 C HIS A 27 6.642 0.881 5.048 1.00 0.00 C ATOM 380 O HIS A 27 6.215 0.031 5.831 1.00 0.00 O ATOM 381 CB HIS A 27 7.444 2.972 6.162 1.00 0.00 C ATOM 382 CG HIS A 27 7.230 2.735 7.625 1.00 0.00 C ATOM 383 ND1 HIS A 27 7.809 3.512 8.606 1.00 0.00 N ATOM 384 CD2 HIS A 27 6.495 1.801 8.273 1.00 0.00 C ATOM 385 CE1 HIS A 27 7.440 3.066 9.794 1.00 0.00 C ATOM 386 NE2 HIS A 27 6.642 2.029 9.619 1.00 0.00 N ATOM 0 H HIS A 27 8.733 3.091 4.066 1.00 0.00 H new ATOM 0 HA HIS A 27 8.527 1.122 6.025 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.206 3.741 6.035 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.523 3.360 5.727 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.903 1.022 7.816 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.740 3.479 10.746 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.205 1.485 10.363 1.00 0.00 H new ATOM 394 N LEU A 28 6.078 1.127 3.870 1.00 0.00 N ATOM 395 CA LEU A 28 4.899 0.395 3.419 1.00 0.00 C ATOM 396 C LEU A 28 5.294 -0.924 2.764 1.00 0.00 C ATOM 397 O LEU A 28 4.634 -1.945 2.953 1.00 0.00 O ATOM 398 CB LEU A 28 4.093 1.245 2.435 1.00 0.00 C ATOM 399 CG LEU A 28 2.925 0.543 1.742 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.882 0.110 2.760 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.303 1.452 0.692 1.00 0.00 C ATOM 0 H LEU A 28 6.418 1.827 3.211 1.00 0.00 H new ATOM 0 HA LEU A 28 4.282 0.176 4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.704 2.112 2.969 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.772 1.620 1.669 1.00 0.00 H new ATOM 0 HG LEU A 28 3.307 -0.347 1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.058 -0.388 2.248 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.334 -0.578 3.474 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.504 0.985 3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.473 0.936 0.209 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.936 2.361 1.169 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.053 1.711 -0.055 1.00 0.00 H new ATOM 413 N ASN A 29 6.377 -0.895 1.994 1.00 0.00 N ATOM 414 CA ASN A 29 6.862 -2.090 1.312 1.00 0.00 C ATOM 415 C ASN A 29 6.949 -3.269 2.275 1.00 0.00 C ATOM 416 O ASN A 29 6.688 -4.411 1.898 1.00 0.00 O ATOM 417 CB ASN A 29 8.234 -1.825 0.688 1.00 0.00 C ATOM 418 CG ASN A 29 8.132 -1.300 -0.731 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.285 -1.740 -1.508 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.999 -0.355 -1.076 1.00 0.00 N ATOM 0 H ASN A 29 6.935 -0.058 1.827 1.00 0.00 H new ATOM 0 HA ASN A 29 6.153 -2.340 0.523 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.776 -1.105 1.301 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.815 -2.747 0.691 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.979 0.036 -2.018 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.684 -0.020 -0.399 1.00 0.00 H new ATOM 427 N GLN A 30 7.316 -2.984 3.520 1.00 0.00 N ATOM 428 CA GLN A 30 7.436 -4.021 4.538 1.00 0.00 C ATOM 429 C GLN A 30 6.102 -4.254 5.238 1.00 0.00 C ATOM 430 O GLN A 30 5.670 -5.395 5.410 1.00 0.00 O ATOM 431 CB GLN A 30 8.504 -3.637 5.564 1.00 0.00 C ATOM 432 CG GLN A 30 8.745 -4.704 6.619 1.00 0.00 C ATOM 433 CD GLN A 30 9.858 -4.334 7.580 1.00 0.00 C ATOM 434 OE1 GLN A 30 9.632 -3.639 8.571 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.069 -4.797 7.291 1.00 0.00 N ATOM 0 H GLN A 30 7.535 -2.044 3.848 1.00 0.00 H new ATOM 0 HA GLN A 30 7.733 -4.946 4.044 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.440 -3.435 5.043 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.207 -2.711 6.057 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.825 -4.869 7.180 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.992 -5.645 6.128 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.211 -5.370 6.459 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.857 -4.580 7.901 1.00 0.00 H new ATOM 444 N HIS A 31 5.453 -3.167 5.642 1.00 0.00 N ATOM 445 CA HIS A 31 4.167 -3.253 6.324 1.00 0.00 C ATOM 446 C HIS A 31 3.168 -4.062 5.501 1.00 0.00 C ATOM 447 O HIS A 31 2.611 -5.051 5.979 1.00 0.00 O ATOM 448 CB HIS A 31 3.611 -1.853 6.589 1.00 0.00 C ATOM 449 CG HIS A 31 2.190 -1.853 7.062 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.840 -1.776 8.394 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.027 -1.918 6.373 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.524 -1.796 8.503 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.007 -1.882 7.291 1.00 0.00 N ATOM 0 H HIS A 31 5.797 -2.216 5.509 1.00 0.00 H new ATOM 0 HA HIS A 31 4.322 -3.760 7.276 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.234 -1.359 7.335 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.681 -1.264 5.674 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.495 -1.713 9.173 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.921 -1.986 5.300 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.034 -1.750 9.426 1.00 0.00 H new ATOM 461 N LYS A 32 2.947 -3.636 4.262 1.00 0.00 N ATOM 462 CA LYS A 32 2.017 -4.320 3.372 1.00 0.00 C ATOM 463 C LYS A 32 2.126 -5.833 3.530 1.00 0.00 C ATOM 464 O LYS A 32 1.118 -6.541 3.534 1.00 0.00 O ATOM 465 CB LYS A 32 2.288 -3.928 1.918 1.00 0.00 C ATOM 466 CG LYS A 32 3.613 -4.444 1.386 1.00 0.00 C ATOM 467 CD LYS A 32 4.082 -3.642 0.184 1.00 0.00 C ATOM 468 CE LYS A 32 3.163 -3.841 -1.012 1.00 0.00 C ATOM 469 NZ LYS A 32 3.758 -3.297 -2.265 1.00 0.00 N ATOM 0 H LYS A 32 3.400 -2.819 3.851 1.00 0.00 H new ATOM 0 HA LYS A 32 1.006 -4.016 3.641 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.481 -4.309 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.271 -2.841 1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.366 -4.395 2.173 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.510 -5.493 1.107 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.119 -2.584 0.443 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.096 -3.941 -0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.957 -4.904 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.208 -3.352 -0.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.102 -3.452 -3.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.931 -2.278 -2.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.657 -3.781 -2.461 1.00 0.00 H new ATOM 483 N ARG A 33 3.354 -6.323 3.661 1.00 0.00 N ATOM 484 CA ARG A 33 3.594 -7.752 3.820 1.00 0.00 C ATOM 485 C ARG A 33 3.036 -8.253 5.149 1.00 0.00 C ATOM 486 O ARG A 33 2.398 -9.304 5.210 1.00 0.00 O ATOM 487 CB ARG A 33 5.092 -8.052 3.738 1.00 0.00 C ATOM 488 CG ARG A 33 5.678 -7.854 2.350 1.00 0.00 C ATOM 489 CD ARG A 33 7.188 -7.677 2.402 1.00 0.00 C ATOM 490 NE ARG A 33 7.863 -8.877 2.889 1.00 0.00 N ATOM 491 CZ ARG A 33 7.962 -10.001 2.188 1.00 0.00 C ATOM 492 NH1 ARG A 33 7.432 -10.077 0.975 1.00 0.00 N ATOM 493 NH2 ARG A 33 8.592 -11.051 2.699 1.00 0.00 N ATOM 0 H ARG A 33 4.199 -5.751 3.660 1.00 0.00 H new ATOM 0 HA ARG A 33 3.081 -8.273 3.011 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.622 -7.410 4.442 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.266 -9.081 4.053 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.433 -8.712 1.725 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.224 -6.980 1.884 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.559 -7.431 1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.432 -6.835 3.050 1.00 0.00 H new ATOM 0 HE ARG A 33 8.282 -8.851 3.819 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.947 -9.272 0.579 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.509 -10.941 0.438 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.001 -10.996 3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.667 -11.913 2.159 1.00 0.00 H new ATOM 507 N VAL A 34 3.282 -7.494 6.212 1.00 0.00 N ATOM 508 CA VAL A 34 2.804 -7.860 7.540 1.00 0.00 C ATOM 509 C VAL A 34 1.358 -8.340 7.490 1.00 0.00 C ATOM 510 O VAL A 34 0.923 -9.124 8.335 1.00 0.00 O ATOM 511 CB VAL A 34 2.906 -6.675 8.519 1.00 0.00 C ATOM 512 CG1 VAL A 34 2.179 -6.991 9.817 1.00 0.00 C ATOM 513 CG2 VAL A 34 4.363 -6.329 8.785 1.00 0.00 C ATOM 0 H VAL A 34 3.810 -6.622 6.179 1.00 0.00 H new ATOM 0 HA VAL A 34 3.441 -8.670 7.894 1.00 0.00 H new ATOM 0 HB VAL A 34 2.427 -5.808 8.064 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.262 -6.143 10.496 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.127 -7.186 9.607 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.626 -7.871 10.279 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.417 -5.490 9.479 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.868 -7.192 9.219 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.849 -6.057 7.848 1.00 0.00 H new ATOM 523 N HIS A 35 0.616 -7.866 6.494 1.00 0.00 N ATOM 524 CA HIS A 35 -0.782 -8.249 6.333 1.00 0.00 C ATOM 525 C HIS A 35 -0.901 -9.560 5.561 1.00 0.00 C ATOM 526 O HIS A 35 -1.673 -9.664 4.607 1.00 0.00 O ATOM 527 CB HIS A 35 -1.554 -7.146 5.609 1.00 0.00 C ATOM 528 CG HIS A 35 -1.885 -5.974 6.481 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.682 -6.071 7.602 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.519 -4.674 6.393 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.794 -4.881 8.165 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.097 -4.016 7.451 1.00 0.00 N ATOM 0 H HIS A 35 0.960 -7.216 5.787 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.211 -8.392 7.325 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.966 -6.801 4.759 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.478 -7.563 5.209 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.117 -6.928 7.943 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.890 -4.236 5.633 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.359 -4.654 9.057 1.00 0.00 H new ATOM 540 N THR A 36 -0.131 -10.560 5.980 1.00 0.00 N ATOM 541 CA THR A 36 -0.149 -11.863 5.328 1.00 0.00 C ATOM 542 C THR A 36 -1.504 -12.541 5.492 1.00 0.00 C ATOM 543 O THR A 36 -2.203 -12.799 4.513 1.00 0.00 O ATOM 544 CB THR A 36 0.947 -12.787 5.891 1.00 0.00 C ATOM 545 OG1 THR A 36 2.236 -12.200 5.684 1.00 0.00 O ATOM 546 CG2 THR A 36 0.894 -14.155 5.227 1.00 0.00 C ATOM 0 H THR A 36 0.513 -10.492 6.768 1.00 0.00 H new ATOM 0 HA THR A 36 0.041 -11.690 4.269 1.00 0.00 H new ATOM 0 HB THR A 36 0.773 -12.912 6.960 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.138 -11.234 5.554 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.677 -14.791 5.640 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.079 -14.611 5.411 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.046 -14.044 4.153 1.00 0.00 H new ATOM 554 N GLY A 37 -1.871 -12.828 6.738 1.00 0.00 N ATOM 555 CA GLY A 37 -3.142 -13.474 7.007 1.00 0.00 C ATOM 556 C GLY A 37 -3.809 -12.941 8.260 1.00 0.00 C ATOM 557 O GLY A 37 -4.157 -11.763 8.332 1.00 0.00 O ATOM 0 H GLY A 37 -1.310 -12.624 7.565 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.807 -13.330 6.156 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.986 -14.548 7.111 1.00 0.00 H new ATOM 561 N GLU A 38 -3.988 -13.812 9.249 1.00 0.00 N ATOM 562 CA GLU A 38 -4.620 -13.422 10.504 1.00 0.00 C ATOM 563 C GLU A 38 -5.912 -12.651 10.246 1.00 0.00 C ATOM 564 O GLU A 38 -6.145 -11.595 10.835 1.00 0.00 O ATOM 565 CB GLU A 38 -3.663 -12.570 11.340 1.00 0.00 C ATOM 566 CG GLU A 38 -2.486 -13.349 11.900 1.00 0.00 C ATOM 567 CD GLU A 38 -1.364 -13.517 10.893 1.00 0.00 C ATOM 568 OE1 GLU A 38 -0.961 -12.507 10.280 1.00 0.00 O ATOM 569 OE2 GLU A 38 -0.891 -14.660 10.719 1.00 0.00 O ATOM 0 H GLU A 38 -3.705 -14.791 9.205 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.863 -14.330 11.056 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.287 -11.752 10.725 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.216 -12.121 12.165 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.103 -12.837 12.783 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.827 -14.332 12.225 1.00 0.00 H new ATOM 576 N ARG A 39 -6.747 -13.187 9.362 1.00 0.00 N ATOM 577 CA ARG A 39 -8.014 -12.550 9.024 1.00 0.00 C ATOM 578 C ARG A 39 -9.185 -13.306 9.643 1.00 0.00 C ATOM 579 O ARG A 39 -9.098 -14.508 9.894 1.00 0.00 O ATOM 580 CB ARG A 39 -8.185 -12.478 7.505 1.00 0.00 C ATOM 581 CG ARG A 39 -8.300 -13.840 6.841 1.00 0.00 C ATOM 582 CD ARG A 39 -8.974 -13.742 5.482 1.00 0.00 C ATOM 583 NE ARG A 39 -9.195 -15.056 4.883 1.00 0.00 N ATOM 584 CZ ARG A 39 -10.041 -15.275 3.883 1.00 0.00 C ATOM 585 NH1 ARG A 39 -10.742 -14.273 3.372 1.00 0.00 N ATOM 586 NH2 ARG A 39 -10.186 -16.499 3.392 1.00 0.00 N ATOM 0 H ARG A 39 -6.569 -14.061 8.867 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.002 -11.538 9.429 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.077 -11.895 7.275 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.336 -11.945 7.077 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.307 -14.275 6.725 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.869 -14.512 7.483 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.929 -13.227 5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.358 -13.139 4.815 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.671 -15.849 5.253 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.632 -13.331 3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.391 -14.444 2.604 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.648 -17.272 3.783 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.836 -16.667 2.624 1.00 0.00 H new ATOM 600 N SER A 40 -10.281 -12.594 9.888 1.00 0.00 N ATOM 601 CA SER A 40 -11.468 -13.197 10.482 1.00 0.00 C ATOM 602 C SER A 40 -11.154 -13.770 11.860 1.00 0.00 C ATOM 603 O SER A 40 -11.585 -14.873 12.199 1.00 0.00 O ATOM 604 CB SER A 40 -12.016 -14.298 9.572 1.00 0.00 C ATOM 605 OG SER A 40 -12.515 -13.757 8.360 1.00 0.00 O ATOM 0 H SER A 40 -10.371 -11.599 9.684 1.00 0.00 H new ATOM 0 HA SER A 40 -12.223 -12.419 10.595 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.229 -15.020 9.355 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.810 -14.838 10.087 1.00 0.00 H new ATOM 0 HG SER A 40 -12.858 -14.481 7.795 1.00 0.00 H new ATOM 611 N SER A 41 -10.401 -13.014 12.652 1.00 0.00 N ATOM 612 CA SER A 41 -10.025 -13.447 13.992 1.00 0.00 C ATOM 613 C SER A 41 -10.613 -12.516 15.049 1.00 0.00 C ATOM 614 O SER A 41 -9.932 -12.127 15.997 1.00 0.00 O ATOM 615 CB SER A 41 -8.502 -13.494 14.128 1.00 0.00 C ATOM 616 OG SER A 41 -7.915 -12.275 13.709 1.00 0.00 O ATOM 0 H SER A 41 -10.039 -12.098 12.388 1.00 0.00 H new ATOM 0 HA SER A 41 -10.427 -14.448 14.150 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.232 -13.694 15.165 1.00 0.00 H new ATOM 0 HB3 SER A 41 -8.106 -14.316 13.532 1.00 0.00 H new ATOM 0 HG SER A 41 -6.941 -12.330 13.807 1.00 0.00 H new ATOM 622 N GLY A 42 -11.883 -12.162 14.876 1.00 0.00 N ATOM 623 CA GLY A 42 -12.541 -11.279 15.821 1.00 0.00 C ATOM 624 C GLY A 42 -13.538 -12.009 16.699 1.00 0.00 C ATOM 625 O GLY A 42 -13.264 -12.326 17.856 1.00 0.00 O ATOM 0 H GLY A 42 -12.467 -12.471 14.099 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.790 -10.800 16.450 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -13.053 -10.486 15.276 1.00 0.00 H new ATOM 629 N PRO A 43 -14.728 -12.287 16.145 1.00 0.00 N ATOM 630 CA PRO A 43 -15.794 -12.987 16.868 1.00 0.00 C ATOM 631 C PRO A 43 -15.458 -14.453 17.119 1.00 0.00 C ATOM 632 O PRO A 43 -14.721 -15.071 16.351 1.00 0.00 O ATOM 633 CB PRO A 43 -16.997 -12.867 15.930 1.00 0.00 C ATOM 634 CG PRO A 43 -16.405 -12.703 14.573 1.00 0.00 C ATOM 635 CD PRO A 43 -15.124 -11.940 14.770 1.00 0.00 C ATOM 0 HA PRO A 43 -15.963 -12.561 17.857 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -17.629 -13.754 15.982 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -17.622 -12.014 16.195 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -16.215 -13.671 14.110 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -17.084 -12.162 13.914 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -14.365 -12.236 14.046 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -15.274 -10.867 14.654 1.00 0.00 H new ATOM 643 N SER A 44 -16.005 -15.004 18.198 1.00 0.00 N ATOM 644 CA SER A 44 -15.761 -16.398 18.551 1.00 0.00 C ATOM 645 C SER A 44 -14.278 -16.737 18.430 1.00 0.00 C ATOM 646 O SER A 44 -13.912 -17.799 17.926 1.00 0.00 O ATOM 647 CB SER A 44 -16.583 -17.325 17.655 1.00 0.00 C ATOM 648 OG SER A 44 -17.971 -17.084 17.808 1.00 0.00 O ATOM 0 H SER A 44 -16.620 -14.507 18.843 1.00 0.00 H new ATOM 0 HA SER A 44 -16.066 -16.543 19.587 1.00 0.00 H new ATOM 0 HB2 SER A 44 -16.298 -17.176 16.614 1.00 0.00 H new ATOM 0 HB3 SER A 44 -16.362 -18.364 17.901 1.00 0.00 H new ATOM 0 HG SER A 44 -18.474 -17.688 17.223 1.00 0.00 H new ATOM 654 N SER A 45 -13.429 -15.827 18.895 1.00 0.00 N ATOM 655 CA SER A 45 -11.986 -16.026 18.836 1.00 0.00 C ATOM 656 C SER A 45 -11.288 -15.285 19.972 1.00 0.00 C ATOM 657 O SER A 45 -11.893 -14.458 20.653 1.00 0.00 O ATOM 658 CB SER A 45 -11.439 -15.550 17.489 1.00 0.00 C ATOM 659 OG SER A 45 -12.065 -16.231 16.415 1.00 0.00 O ATOM 0 H SER A 45 -13.716 -14.944 19.317 1.00 0.00 H new ATOM 0 HA SER A 45 -11.787 -17.092 18.945 1.00 0.00 H new ATOM 0 HB2 SER A 45 -11.600 -14.477 17.386 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.362 -15.716 17.451 1.00 0.00 H new ATOM 0 HG SER A 45 -12.961 -15.861 16.271 1.00 0.00 H new ATOM 665 N GLY A 46 -10.008 -15.588 20.170 1.00 0.00 N ATOM 666 CA GLY A 46 -9.248 -14.942 21.224 1.00 0.00 C ATOM 667 C GLY A 46 -8.179 -14.014 20.682 1.00 0.00 C ATOM 668 O GLY A 46 -7.167 -14.496 20.175 1.00 0.00 O ATOM 0 H GLY A 46 -9.485 -16.269 19.620 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.926 -14.376 21.862 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.781 -15.703 21.850 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -2.039 -2.131 7.141 1.00 0.00 ZN