USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 289 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 28 CYS SG : rot 180:sc= 0.0419 USER MOD Set 1.2: A 32 GLN : amide:sc= -0.0941 K(o=-0.052,f=-1.4!) USER MOD Set 2.1: A 24 THR OG1 : rot -101:sc= 0.0235 USER MOD Set 2.2: A 27 GLN : amide:sc= 0.0195 X(o=0.043,f=0) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0833 (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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -75:sc= 1.06 USER MOD Single : A 36 SER OG : rot 180:sc=-0.000737 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.502 -12.962 -10.801 1.00 0.00 N ATOM 2 CA GLY A 1 13.066 -12.815 -10.658 1.00 0.00 C ATOM 3 C GLY A 1 12.657 -12.455 -9.243 1.00 0.00 C ATOM 4 O GLY A 1 13.471 -12.512 -8.322 1.00 0.00 O ATOM 0 H1 GLY A 1 14.867 -12.213 -11.423 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.953 -12.887 -9.867 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.716 -13.891 -11.216 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.713 -12.043 -11.342 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.578 -13.746 -10.948 1.00 0.00 H new ATOM 8 N SER A 2 11.393 -12.082 -9.071 1.00 0.00 N ATOM 9 CA SER A 2 10.880 -11.706 -7.759 1.00 0.00 C ATOM 10 C SER A 2 9.666 -12.552 -7.387 1.00 0.00 C ATOM 11 O SER A 2 8.593 -12.408 -7.973 1.00 0.00 O ATOM 12 CB SER A 2 10.507 -10.222 -7.740 1.00 0.00 C ATOM 13 OG SER A 2 11.606 -9.415 -8.126 1.00 0.00 O ATOM 0 H SER A 2 10.706 -12.032 -9.823 1.00 0.00 H new ATOM 0 HA SER A 2 11.665 -11.886 -7.024 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.668 -10.046 -8.414 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.178 -9.939 -6.740 1.00 0.00 H new ATOM 0 HG SER A 2 11.342 -8.472 -8.107 1.00 0.00 H new ATOM 19 N SER A 3 9.844 -13.435 -6.410 1.00 0.00 N ATOM 20 CA SER A 3 8.766 -14.308 -5.962 1.00 0.00 C ATOM 21 C SER A 3 8.525 -14.149 -4.464 1.00 0.00 C ATOM 22 O SER A 3 9.452 -14.246 -3.661 1.00 0.00 O ATOM 23 CB SER A 3 9.094 -15.767 -6.285 1.00 0.00 C ATOM 24 OG SER A 3 9.446 -15.920 -7.650 1.00 0.00 O ATOM 0 H SER A 3 10.725 -13.565 -5.913 1.00 0.00 H new ATOM 0 HA SER A 3 7.857 -14.022 -6.491 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.915 -16.107 -5.654 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.234 -16.396 -6.055 1.00 0.00 H new ATOM 0 HG SER A 3 9.653 -16.861 -7.831 1.00 0.00 H new ATOM 30 N GLY A 4 7.271 -13.904 -4.095 1.00 0.00 N ATOM 31 CA GLY A 4 6.929 -13.735 -2.695 1.00 0.00 C ATOM 32 C GLY A 4 6.928 -15.047 -1.936 1.00 0.00 C ATOM 33 O GLY A 4 6.517 -16.078 -2.467 1.00 0.00 O ATOM 0 H GLY A 4 6.486 -13.820 -4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.639 -13.051 -2.231 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.945 -13.273 -2.618 1.00 0.00 H new ATOM 37 N SER A 5 7.392 -15.009 -0.691 1.00 0.00 N ATOM 38 CA SER A 5 7.448 -16.205 0.141 1.00 0.00 C ATOM 39 C SER A 5 6.257 -17.117 -0.137 1.00 0.00 C ATOM 40 O SER A 5 5.183 -16.653 -0.523 1.00 0.00 O ATOM 41 CB SER A 5 7.476 -15.822 1.622 1.00 0.00 C ATOM 42 OG SER A 5 8.788 -15.480 2.035 1.00 0.00 O ATOM 0 H SER A 5 7.735 -14.163 -0.236 1.00 0.00 H new ATOM 0 HA SER A 5 8.362 -16.745 -0.105 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.805 -14.980 1.796 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.107 -16.653 2.223 1.00 0.00 H new ATOM 0 HG SER A 5 8.779 -15.237 2.984 1.00 0.00 H new ATOM 48 N SER A 6 6.455 -18.416 0.061 1.00 0.00 N ATOM 49 CA SER A 6 5.399 -19.394 -0.172 1.00 0.00 C ATOM 50 C SER A 6 4.250 -19.199 0.813 1.00 0.00 C ATOM 51 O SER A 6 4.312 -18.344 1.695 1.00 0.00 O ATOM 52 CB SER A 6 5.954 -20.815 -0.050 1.00 0.00 C ATOM 53 OG SER A 6 6.857 -21.101 -1.104 1.00 0.00 O ATOM 0 H SER A 6 7.337 -18.816 0.382 1.00 0.00 H new ATOM 0 HA SER A 6 5.018 -19.246 -1.182 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.460 -20.930 0.908 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.133 -21.532 -0.065 1.00 0.00 H new ATOM 0 HG SER A 6 7.199 -22.014 -1.003 1.00 0.00 H new ATOM 59 N GLY A 7 3.201 -20.001 0.656 1.00 0.00 N ATOM 60 CA GLY A 7 2.053 -19.901 1.537 1.00 0.00 C ATOM 61 C GLY A 7 1.049 -18.867 1.067 1.00 0.00 C ATOM 62 O GLY A 7 1.073 -18.450 -0.091 1.00 0.00 O ATOM 0 H GLY A 7 3.126 -20.718 -0.066 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.564 -20.873 1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.391 -19.645 2.541 1.00 0.00 H new ATOM 66 N SER A 8 0.162 -18.453 1.967 1.00 0.00 N ATOM 67 CA SER A 8 -0.858 -17.465 1.637 1.00 0.00 C ATOM 68 C SER A 8 -0.344 -16.050 1.883 1.00 0.00 C ATOM 69 O SER A 8 0.200 -15.751 2.945 1.00 0.00 O ATOM 70 CB SER A 8 -2.122 -17.712 2.462 1.00 0.00 C ATOM 71 OG SER A 8 -3.081 -16.691 2.244 1.00 0.00 O ATOM 0 H SER A 8 0.130 -18.787 2.930 1.00 0.00 H new ATOM 0 HA SER A 8 -1.098 -17.566 0.579 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.549 -18.679 2.198 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.866 -17.755 3.521 1.00 0.00 H new ATOM 0 HG SER A 8 -3.880 -16.873 2.781 1.00 0.00 H new ATOM 77 N GLY A 9 -0.521 -15.182 0.892 1.00 0.00 N ATOM 78 CA GLY A 9 -0.070 -13.808 1.019 1.00 0.00 C ATOM 79 C GLY A 9 -0.259 -13.015 -0.259 1.00 0.00 C ATOM 80 O GLY A 9 0.610 -12.234 -0.646 1.00 0.00 O ATOM 0 H GLY A 9 -0.969 -15.405 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.616 -13.323 1.828 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.984 -13.799 1.296 1.00 0.00 H new ATOM 84 N GLU A 10 -1.396 -13.218 -0.917 1.00 0.00 N ATOM 85 CA GLU A 10 -1.693 -12.517 -2.161 1.00 0.00 C ATOM 86 C GLU A 10 -2.672 -11.371 -1.919 1.00 0.00 C ATOM 87 O GLU A 10 -3.498 -11.426 -1.008 1.00 0.00 O ATOM 88 CB GLU A 10 -2.272 -13.487 -3.193 1.00 0.00 C ATOM 89 CG GLU A 10 -2.460 -12.870 -4.569 1.00 0.00 C ATOM 90 CD GLU A 10 -1.194 -12.907 -5.403 1.00 0.00 C ATOM 91 OE1 GLU A 10 -0.136 -12.481 -4.894 1.00 0.00 O ATOM 92 OE2 GLU A 10 -1.261 -13.361 -6.564 1.00 0.00 O ATOM 0 H GLU A 10 -2.126 -13.861 -0.610 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.762 -12.102 -2.546 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.612 -14.350 -3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.233 -13.855 -2.834 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.253 -13.401 -5.096 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.787 -11.836 -4.458 1.00 0.00 H new ATOM 99 N LYS A 11 -2.571 -10.332 -2.741 1.00 0.00 N ATOM 100 CA LYS A 11 -3.446 -9.172 -2.620 1.00 0.00 C ATOM 101 C LYS A 11 -3.792 -8.604 -3.992 1.00 0.00 C ATOM 102 O LYS A 11 -3.102 -8.848 -4.983 1.00 0.00 O ATOM 103 CB LYS A 11 -2.781 -8.093 -1.763 1.00 0.00 C ATOM 104 CG LYS A 11 -3.039 -8.253 -0.274 1.00 0.00 C ATOM 105 CD LYS A 11 -2.013 -7.498 0.554 1.00 0.00 C ATOM 106 CE LYS A 11 -2.196 -7.760 2.041 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.478 -8.988 2.481 1.00 0.00 N ATOM 0 H LYS A 11 -1.891 -10.270 -3.499 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.369 -9.494 -2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.706 -8.111 -1.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.140 -7.115 -2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.039 -7.890 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.013 -9.310 -0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.009 -7.796 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.101 -6.429 0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.831 -6.903 2.608 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.258 -7.861 2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.628 -9.131 3.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.843 -9.810 1.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.461 -8.882 2.292 1.00 0.00 H new ATOM 121 N PRO A 12 -4.884 -7.828 -4.055 1.00 0.00 N ATOM 122 CA PRO A 12 -5.344 -7.208 -5.301 1.00 0.00 C ATOM 123 C PRO A 12 -4.409 -6.101 -5.777 1.00 0.00 C ATOM 124 O PRO A 12 -4.355 -5.789 -6.967 1.00 0.00 O ATOM 125 CB PRO A 12 -6.711 -6.630 -4.927 1.00 0.00 C ATOM 126 CG PRO A 12 -6.636 -6.405 -3.456 1.00 0.00 C ATOM 127 CD PRO A 12 -5.753 -7.495 -2.914 1.00 0.00 C ATOM 0 HA PRO A 12 -5.379 -7.923 -6.123 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.907 -5.700 -5.460 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.516 -7.320 -5.182 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.223 -5.421 -3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.627 -6.445 -3.004 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.175 -7.154 -2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.334 -8.357 -2.586 1.00 0.00 H new ATOM 135 N PHE A 13 -3.675 -5.510 -4.841 1.00 0.00 N ATOM 136 CA PHE A 13 -2.743 -4.436 -5.165 1.00 0.00 C ATOM 137 C PHE A 13 -1.507 -4.500 -4.271 1.00 0.00 C ATOM 138 O PHE A 13 -1.590 -4.285 -3.062 1.00 0.00 O ATOM 139 CB PHE A 13 -3.426 -3.075 -5.013 1.00 0.00 C ATOM 140 CG PHE A 13 -4.589 -2.881 -5.943 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.815 -3.467 -5.672 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.456 -2.113 -7.089 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.886 -3.290 -6.528 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.524 -1.932 -7.947 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.741 -2.521 -7.666 1.00 0.00 C ATOM 0 H PHE A 13 -3.707 -5.756 -3.852 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.428 -4.563 -6.201 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.771 -2.963 -3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.693 -2.288 -5.191 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.935 -4.068 -4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.506 -1.650 -7.314 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.836 -3.753 -6.307 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.407 -1.331 -8.836 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.577 -2.381 -8.335 1.00 0.00 H new ATOM 155 N LYS A 14 -0.362 -4.798 -4.876 1.00 0.00 N ATOM 156 CA LYS A 14 0.892 -4.891 -4.137 1.00 0.00 C ATOM 157 C LYS A 14 1.990 -4.089 -4.828 1.00 0.00 C ATOM 158 O LYS A 14 1.903 -3.797 -6.021 1.00 0.00 O ATOM 159 CB LYS A 14 1.321 -6.354 -4.002 1.00 0.00 C ATOM 160 CG LYS A 14 1.338 -7.107 -5.321 1.00 0.00 C ATOM 161 CD LYS A 14 1.724 -8.564 -5.126 1.00 0.00 C ATOM 162 CE LYS A 14 3.234 -8.746 -5.138 1.00 0.00 C ATOM 163 NZ LYS A 14 3.645 -10.005 -4.457 1.00 0.00 N ATOM 0 H LYS A 14 -0.276 -4.979 -5.876 1.00 0.00 H new ATOM 0 HA LYS A 14 0.732 -4.473 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.316 -6.393 -3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.645 -6.860 -3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.354 -7.049 -5.787 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.042 -6.631 -6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.320 -8.925 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.277 -9.169 -5.915 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.591 -8.757 -6.168 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.706 -7.896 -4.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.681 -10.093 -4.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.327 -9.984 -3.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.215 -10.818 -4.942 1.00 0.00 H new ATOM 177 N CYS A 15 3.025 -3.738 -4.072 1.00 0.00 N ATOM 178 CA CYS A 15 4.141 -2.971 -4.611 1.00 0.00 C ATOM 179 C CYS A 15 4.959 -3.813 -5.587 1.00 0.00 C ATOM 180 O CYS A 15 4.991 -5.039 -5.487 1.00 0.00 O ATOM 181 CB CYS A 15 5.038 -2.470 -3.477 1.00 0.00 C ATOM 182 SG CYS A 15 6.380 -1.367 -4.023 1.00 0.00 S ATOM 0 H CYS A 15 3.114 -3.973 -3.083 1.00 0.00 H new ATOM 0 HA CYS A 15 3.734 -2.115 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.423 -1.943 -2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.473 -3.329 -2.966 1.00 0.00 H new ATOM 187 N GLU A 16 5.617 -3.146 -6.528 1.00 0.00 N ATOM 188 CA GLU A 16 6.434 -3.833 -7.522 1.00 0.00 C ATOM 189 C GLU A 16 7.887 -3.922 -7.064 1.00 0.00 C ATOM 190 O GLU A 16 8.619 -4.827 -7.462 1.00 0.00 O ATOM 191 CB GLU A 16 6.355 -3.110 -8.868 1.00 0.00 C ATOM 192 CG GLU A 16 7.434 -2.057 -9.058 1.00 0.00 C ATOM 193 CD GLU A 16 7.142 -1.125 -10.218 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.585 -1.595 -11.232 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.471 0.075 -10.111 1.00 0.00 O ATOM 0 H GLU A 16 5.601 -2.131 -6.624 1.00 0.00 H new ATOM 0 HA GLU A 16 6.045 -4.845 -7.638 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.430 -3.844 -9.670 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.377 -2.637 -8.960 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.531 -1.473 -8.143 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.392 -2.550 -9.225 1.00 0.00 H new ATOM 202 N GLU A 17 8.297 -2.974 -6.227 1.00 0.00 N ATOM 203 CA GLU A 17 9.662 -2.944 -5.716 1.00 0.00 C ATOM 204 C GLU A 17 9.900 -4.086 -4.732 1.00 0.00 C ATOM 205 O GLU A 17 10.739 -4.957 -4.964 1.00 0.00 O ATOM 206 CB GLU A 17 9.948 -1.603 -5.038 1.00 0.00 C ATOM 207 CG GLU A 17 10.184 -0.464 -6.016 1.00 0.00 C ATOM 208 CD GLU A 17 11.413 -0.680 -6.877 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.293 -1.343 -7.928 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.495 -0.184 -6.499 1.00 0.00 O ATOM 0 H GLU A 17 7.703 -2.217 -5.889 1.00 0.00 H new ATOM 0 HA GLU A 17 10.341 -3.067 -6.560 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.109 -1.347 -4.391 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.824 -1.709 -4.398 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.310 -0.354 -6.658 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.292 0.469 -5.462 1.00 0.00 H new ATOM 217 N CYS A 18 9.156 -4.074 -3.631 1.00 0.00 N ATOM 218 CA CYS A 18 9.285 -5.106 -2.609 1.00 0.00 C ATOM 219 C CYS A 18 8.142 -6.112 -2.705 1.00 0.00 C ATOM 220 O CYS A 18 8.368 -7.319 -2.789 1.00 0.00 O ATOM 221 CB CYS A 18 9.307 -4.474 -1.216 1.00 0.00 C ATOM 222 SG CYS A 18 7.981 -3.258 -0.930 1.00 0.00 S ATOM 0 H CYS A 18 8.457 -3.361 -3.424 1.00 0.00 H new ATOM 0 HA CYS A 18 10.225 -5.633 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.228 -5.264 -0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.270 -3.987 -1.065 1.00 0.00 H new ATOM 227 N GLY A 19 6.912 -5.606 -2.693 1.00 0.00 N ATOM 228 CA GLY A 19 5.752 -6.473 -2.780 1.00 0.00 C ATOM 229 C GLY A 19 4.776 -6.251 -1.642 1.00 0.00 C ATOM 230 O GLY A 19 3.944 -7.111 -1.350 1.00 0.00 O ATOM 0 H GLY A 19 6.699 -4.611 -2.625 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.244 -6.301 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.078 -7.513 -2.777 1.00 0.00 H new ATOM 234 N LYS A 20 4.878 -5.095 -0.994 1.00 0.00 N ATOM 235 CA LYS A 20 3.998 -4.762 0.120 1.00 0.00 C ATOM 236 C LYS A 20 2.550 -5.113 -0.207 1.00 0.00 C ATOM 237 O LYS A 20 2.178 -5.233 -1.373 1.00 0.00 O ATOM 238 CB LYS A 20 4.109 -3.273 0.456 1.00 0.00 C ATOM 239 CG LYS A 20 3.873 -2.962 1.924 1.00 0.00 C ATOM 240 CD LYS A 20 5.179 -2.908 2.699 1.00 0.00 C ATOM 241 CE LYS A 20 5.487 -4.240 3.364 1.00 0.00 C ATOM 242 NZ LYS A 20 4.935 -4.312 4.746 1.00 0.00 N ATOM 0 H LYS A 20 5.562 -4.373 -1.221 1.00 0.00 H new ATOM 0 HA LYS A 20 4.309 -5.348 0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.100 -2.918 0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.388 -2.719 -0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.354 -2.008 2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.222 -3.721 2.358 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.993 -2.640 2.025 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.122 -2.126 3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.071 -5.050 2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.566 -4.389 3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.166 -5.235 5.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.351 -3.555 5.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.902 -4.196 4.714 1.00 0.00 H new ATOM 256 N GLY A 21 1.736 -5.276 0.832 1.00 0.00 N ATOM 257 CA GLY A 21 0.338 -5.610 0.634 1.00 0.00 C ATOM 258 C GLY A 21 -0.572 -4.407 0.777 1.00 0.00 C ATOM 259 O GLY A 21 -0.393 -3.587 1.678 1.00 0.00 O ATOM 0 H GLY A 21 2.020 -5.183 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.208 -6.044 -0.358 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.044 -6.372 1.356 1.00 0.00 H new ATOM 263 N PHE A 22 -1.551 -4.298 -0.115 1.00 0.00 N ATOM 264 CA PHE A 22 -2.492 -3.184 -0.085 1.00 0.00 C ATOM 265 C PHE A 22 -3.860 -3.613 -0.606 1.00 0.00 C ATOM 266 O PHE A 22 -4.041 -4.749 -1.046 1.00 0.00 O ATOM 267 CB PHE A 22 -1.959 -2.017 -0.920 1.00 0.00 C ATOM 268 CG PHE A 22 -0.605 -1.537 -0.484 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.432 -0.943 0.755 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.496 -1.680 -1.314 1.00 0.00 C ATOM 271 CE1 PHE A 22 0.814 -0.500 1.160 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.744 -1.239 -0.914 1.00 0.00 C ATOM 273 CZ PHE A 22 1.903 -0.648 0.324 1.00 0.00 C ATOM 0 H PHE A 22 -1.714 -4.967 -0.867 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.602 -2.862 0.950 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.908 -2.322 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.665 -1.188 -0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.280 -0.824 1.413 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.378 -2.141 -2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.935 -0.039 2.129 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.594 -1.357 -1.570 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.877 -0.302 0.638 1.00 0.00 H new ATOM 283 N TYR A 23 -4.821 -2.698 -0.551 1.00 0.00 N ATOM 284 CA TYR A 23 -6.174 -2.982 -1.014 1.00 0.00 C ATOM 285 C TYR A 23 -6.625 -1.952 -2.046 1.00 0.00 C ATOM 286 O TYR A 23 -7.419 -2.254 -2.937 1.00 0.00 O ATOM 287 CB TYR A 23 -7.147 -2.996 0.167 1.00 0.00 C ATOM 288 CG TYR A 23 -6.784 -3.999 1.238 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.366 -5.281 0.904 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.859 -3.665 2.585 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.034 -6.201 1.880 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.528 -4.578 3.567 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.116 -5.845 3.210 1.00 0.00 C ATOM 294 OH TYR A 23 -5.786 -6.757 4.185 1.00 0.00 O ATOM 0 H TYR A 23 -4.688 -1.753 -0.190 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.170 -3.965 -1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.182 -2.001 0.610 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.149 -3.217 -0.201 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.299 -5.563 -0.136 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.182 -2.674 2.869 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.712 -7.194 1.603 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.591 -4.301 4.609 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.897 -6.347 5.068 1.00 0.00 H new ATOM 304 N THR A 24 -6.111 -0.733 -1.919 1.00 0.00 N ATOM 305 CA THR A 24 -6.458 0.343 -2.838 1.00 0.00 C ATOM 306 C THR A 24 -5.227 0.856 -3.575 1.00 0.00 C ATOM 307 O THR A 24 -4.179 1.081 -2.971 1.00 0.00 O ATOM 308 CB THR A 24 -7.128 1.518 -2.101 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.255 2.018 -1.082 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.447 1.086 -1.478 1.00 0.00 C ATOM 0 H THR A 24 -5.452 -0.466 -1.188 1.00 0.00 H new ATOM 0 HA THR A 24 -7.162 -0.073 -3.559 1.00 0.00 H new ATOM 0 HB THR A 24 -7.329 2.306 -2.827 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.539 1.673 -0.210 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.901 1.933 -0.963 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.120 0.733 -2.259 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.266 0.282 -0.764 1.00 0.00 H new ATOM 318 N ASN A 25 -5.361 1.040 -4.885 1.00 0.00 N ATOM 319 CA ASN A 25 -4.257 1.527 -5.705 1.00 0.00 C ATOM 320 C ASN A 25 -3.573 2.719 -5.043 1.00 0.00 C ATOM 321 O ASN A 25 -2.353 2.734 -4.877 1.00 0.00 O ATOM 322 CB ASN A 25 -4.762 1.921 -7.094 1.00 0.00 C ATOM 323 CG ASN A 25 -3.640 2.026 -8.109 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.912 1.062 -8.348 1.00 0.00 O ATOM 325 ND2 ASN A 25 -3.496 3.200 -8.713 1.00 0.00 N ATOM 0 H ASN A 25 -6.222 0.859 -5.401 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.529 0.722 -5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.489 1.185 -7.436 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.282 2.877 -7.031 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.759 3.330 -9.406 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.122 3.972 -8.484 1.00 0.00 H new ATOM 332 N SER A 26 -4.367 3.717 -4.668 1.00 0.00 N ATOM 333 CA SER A 26 -3.837 4.915 -4.027 1.00 0.00 C ATOM 334 C SER A 26 -2.809 4.551 -2.960 1.00 0.00 C ATOM 335 O SER A 26 -1.704 5.093 -2.939 1.00 0.00 O ATOM 336 CB SER A 26 -4.972 5.728 -3.401 1.00 0.00 C ATOM 337 OG SER A 26 -5.727 6.398 -4.396 1.00 0.00 O ATOM 0 H SER A 26 -5.379 3.720 -4.797 1.00 0.00 H new ATOM 0 HA SER A 26 -3.345 5.518 -4.790 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.624 5.068 -2.828 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.560 6.455 -2.701 1.00 0.00 H new ATOM 0 HG SER A 26 -6.447 6.909 -3.971 1.00 0.00 H new ATOM 343 N GLN A 27 -3.182 3.631 -2.077 1.00 0.00 N ATOM 344 CA GLN A 27 -2.293 3.195 -1.007 1.00 0.00 C ATOM 345 C GLN A 27 -1.023 2.570 -1.575 1.00 0.00 C ATOM 346 O GLN A 27 0.086 2.903 -1.156 1.00 0.00 O ATOM 347 CB GLN A 27 -3.006 2.193 -0.098 1.00 0.00 C ATOM 348 CG GLN A 27 -3.803 2.846 1.020 1.00 0.00 C ATOM 349 CD GLN A 27 -4.545 1.836 1.874 1.00 0.00 C ATOM 350 OE1 GLN A 27 -5.772 1.870 1.971 1.00 0.00 O ATOM 351 NE2 GLN A 27 -3.802 0.930 2.499 1.00 0.00 N ATOM 0 H GLN A 27 -4.093 3.173 -2.081 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.015 4.071 -0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.676 1.581 -0.701 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.267 1.521 0.338 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.129 3.425 1.651 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.518 3.547 0.590 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.788 0.939 2.390 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.245 0.225 3.088 1.00 0.00 H new ATOM 360 N CYS A 28 -1.193 1.662 -2.530 1.00 0.00 N ATOM 361 CA CYS A 28 -0.060 0.989 -3.155 1.00 0.00 C ATOM 362 C CYS A 28 0.929 2.001 -3.723 1.00 0.00 C ATOM 363 O CYS A 28 2.143 1.840 -3.592 1.00 0.00 O ATOM 364 CB CYS A 28 -0.544 0.054 -4.264 1.00 0.00 C ATOM 365 SG CYS A 28 0.780 -0.610 -5.301 1.00 0.00 S ATOM 0 H CYS A 28 -2.104 1.375 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 28 0.448 0.402 -2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.088 -0.776 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.250 0.593 -4.896 1.00 0.00 H new ATOM 0 HG CYS A 28 0.271 -1.390 -6.208 1.00 0.00 H new ATOM 371 N TYR A 29 0.402 3.045 -4.354 1.00 0.00 N ATOM 372 CA TYR A 29 1.238 4.082 -4.946 1.00 0.00 C ATOM 373 C TYR A 29 1.917 4.917 -3.865 1.00 0.00 C ATOM 374 O TYR A 29 3.124 5.154 -3.914 1.00 0.00 O ATOM 375 CB TYR A 29 0.402 4.985 -5.853 1.00 0.00 C ATOM 376 CG TYR A 29 1.230 5.900 -6.727 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.089 6.838 -6.167 1.00 0.00 C ATOM 378 CD2 TYR A 29 1.153 5.827 -8.112 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.846 7.676 -6.962 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.908 6.660 -8.915 1.00 0.00 C ATOM 381 CZ TYR A 29 2.753 7.583 -8.335 1.00 0.00 C ATOM 382 OH TYR A 29 3.507 8.416 -9.130 1.00 0.00 O ATOM 0 H TYR A 29 -0.600 3.195 -4.468 1.00 0.00 H new ATOM 0 HA TYR A 29 2.010 3.594 -5.542 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.229 4.363 -6.488 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.263 5.589 -5.236 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.166 6.913 -5.092 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.491 5.106 -8.569 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.508 8.401 -6.511 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.837 6.589 -9.990 1.00 0.00 H new ATOM 0 HH TYR A 29 3.325 8.221 -10.073 1.00 0.00 H new ATOM 392 N SER A 30 1.132 5.360 -2.888 1.00 0.00 N ATOM 393 CA SER A 30 1.654 6.172 -1.795 1.00 0.00 C ATOM 394 C SER A 30 2.968 5.598 -1.272 1.00 0.00 C ATOM 395 O SER A 30 3.875 6.339 -0.892 1.00 0.00 O ATOM 396 CB SER A 30 0.633 6.255 -0.660 1.00 0.00 C ATOM 397 OG SER A 30 0.874 7.384 0.162 1.00 0.00 O ATOM 0 H SER A 30 0.131 5.170 -2.831 1.00 0.00 H new ATOM 0 HA SER A 30 1.842 7.175 -2.178 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.373 6.312 -1.075 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.679 5.347 -0.059 1.00 0.00 H new ATOM 0 HG SER A 30 0.207 7.415 0.879 1.00 0.00 H new ATOM 403 N HIS A 31 3.062 4.272 -1.256 1.00 0.00 N ATOM 404 CA HIS A 31 4.264 3.597 -0.780 1.00 0.00 C ATOM 405 C HIS A 31 5.288 3.455 -1.902 1.00 0.00 C ATOM 406 O HIS A 31 6.471 3.735 -1.713 1.00 0.00 O ATOM 407 CB HIS A 31 3.912 2.219 -0.218 1.00 0.00 C ATOM 408 CG HIS A 31 5.034 1.231 -0.307 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.869 0.944 0.752 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.457 0.461 -1.337 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.758 0.041 0.377 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.529 -0.269 -0.886 1.00 0.00 N ATOM 0 H HIS A 31 2.321 3.644 -1.567 1.00 0.00 H new ATOM 0 HA HIS A 31 4.702 4.204 0.013 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.615 2.326 0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.049 1.826 -0.756 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.810 1.363 1.680 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.031 0.427 -2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.539 -0.373 0.998 1.00 0.00 H new ATOM 420 N GLN A 32 4.823 3.020 -3.069 1.00 0.00 N ATOM 421 CA GLN A 32 5.700 2.840 -4.220 1.00 0.00 C ATOM 422 C GLN A 32 6.660 4.017 -4.362 1.00 0.00 C ATOM 423 O GLN A 32 7.844 3.834 -4.647 1.00 0.00 O ATOM 424 CB GLN A 32 4.873 2.684 -5.497 1.00 0.00 C ATOM 425 CG GLN A 32 4.518 1.241 -5.819 1.00 0.00 C ATOM 426 CD GLN A 32 4.327 1.005 -7.305 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.976 1.642 -8.135 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.432 0.085 -7.648 1.00 0.00 N ATOM 0 H GLN A 32 3.845 2.786 -3.242 1.00 0.00 H new ATOM 0 HA GLN A 32 6.286 1.934 -4.062 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.954 3.262 -5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.428 3.108 -6.334 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.306 0.586 -5.449 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.604 0.969 -5.291 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.917 -0.419 -6.926 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.260 -0.117 -8.633 1.00 0.00 H new ATOM 437 N ARG A 33 6.142 5.224 -4.163 1.00 0.00 N ATOM 438 CA ARG A 33 6.953 6.431 -4.270 1.00 0.00 C ATOM 439 C ARG A 33 8.055 6.441 -3.215 1.00 0.00 C ATOM 440 O ARG A 33 9.157 6.933 -3.459 1.00 0.00 O ATOM 441 CB ARG A 33 6.076 7.675 -4.119 1.00 0.00 C ATOM 442 CG ARG A 33 5.726 8.002 -2.677 1.00 0.00 C ATOM 443 CD ARG A 33 4.411 8.761 -2.581 1.00 0.00 C ATOM 444 NE ARG A 33 4.608 10.206 -2.645 1.00 0.00 N ATOM 445 CZ ARG A 33 3.641 11.090 -2.420 1.00 0.00 C ATOM 446 NH1 ARG A 33 2.418 10.677 -2.119 1.00 0.00 N ATOM 447 NH2 ARG A 33 3.898 12.390 -2.497 1.00 0.00 N ATOM 0 H ARG A 33 5.164 5.393 -3.927 1.00 0.00 H new ATOM 0 HA ARG A 33 7.418 6.440 -5.256 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.591 8.528 -4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.155 7.531 -4.684 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.658 7.080 -2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.524 8.597 -2.234 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.752 8.449 -3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.911 8.504 -1.647 1.00 0.00 H new ATOM 0 HE ARG A 33 5.538 10.556 -2.875 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.217 9.679 -2.060 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.678 11.357 -1.947 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.838 12.711 -2.729 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.156 13.068 -2.324 1.00 0.00 H new ATOM 461 N SER A 34 7.750 5.895 -2.042 1.00 0.00 N ATOM 462 CA SER A 34 8.712 5.845 -0.948 1.00 0.00 C ATOM 463 C SER A 34 10.058 5.313 -1.433 1.00 0.00 C ATOM 464 O SER A 34 11.113 5.824 -1.055 1.00 0.00 O ATOM 465 CB SER A 34 8.182 4.966 0.186 1.00 0.00 C ATOM 466 OG SER A 34 8.412 3.594 -0.082 1.00 0.00 O ATOM 0 H SER A 34 6.843 5.481 -1.825 1.00 0.00 H new ATOM 0 HA SER A 34 8.854 6.859 -0.575 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.667 5.243 1.122 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.114 5.140 0.316 1.00 0.00 H new ATOM 0 HG SER A 34 7.776 3.282 -0.759 1.00 0.00 H new ATOM 472 N HIS A 35 10.012 4.283 -2.272 1.00 0.00 N ATOM 473 CA HIS A 35 11.227 3.681 -2.809 1.00 0.00 C ATOM 474 C HIS A 35 12.072 4.720 -3.540 1.00 0.00 C ATOM 475 O HIS A 35 11.581 5.423 -4.424 1.00 0.00 O ATOM 476 CB HIS A 35 10.876 2.534 -3.758 1.00 0.00 C ATOM 477 CG HIS A 35 10.474 1.275 -3.053 1.00 0.00 C ATOM 478 ND1 HIS A 35 11.362 0.491 -2.347 1.00 0.00 N ATOM 479 CD2 HIS A 35 9.270 0.667 -2.945 1.00 0.00 C ATOM 480 CE1 HIS A 35 10.722 -0.546 -1.838 1.00 0.00 C ATOM 481 NE2 HIS A 35 9.450 -0.463 -2.186 1.00 0.00 N ATOM 0 H HIS A 35 9.147 3.848 -2.594 1.00 0.00 H new ATOM 0 HA HIS A 35 11.808 3.289 -1.974 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.063 2.850 -4.412 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.735 2.325 -4.396 1.00 0.00 H new ATOM 0 HD1 HIS A 35 12.358 0.682 -2.235 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.340 1.007 -3.376 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.163 -1.329 -1.239 1.00 0.00 H new ATOM 489 N SER A 36 13.343 4.813 -3.164 1.00 0.00 N ATOM 490 CA SER A 36 14.255 5.770 -3.780 1.00 0.00 C ATOM 491 C SER A 36 14.846 5.205 -5.068 1.00 0.00 C ATOM 492 O SER A 36 16.053 5.279 -5.295 1.00 0.00 O ATOM 493 CB SER A 36 15.378 6.136 -2.807 1.00 0.00 C ATOM 494 OG SER A 36 16.191 5.011 -2.521 1.00 0.00 O ATOM 0 H SER A 36 13.765 4.237 -2.436 1.00 0.00 H new ATOM 0 HA SER A 36 13.689 6.669 -4.024 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.989 6.931 -3.234 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.950 6.524 -1.883 1.00 0.00 H new ATOM 0 HG SER A 36 16.902 5.271 -1.899 1.00 0.00 H new ATOM 500 N GLY A 37 13.985 4.641 -5.909 1.00 0.00 N ATOM 501 CA GLY A 37 14.439 4.071 -7.164 1.00 0.00 C ATOM 502 C GLY A 37 14.316 5.043 -8.321 1.00 0.00 C ATOM 503 O GLY A 37 15.310 5.387 -8.959 1.00 0.00 O ATOM 0 H GLY A 37 12.981 4.569 -5.744 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.479 3.761 -7.063 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.859 3.175 -7.383 1.00 0.00 H new ATOM 507 N GLU A 38 13.092 5.487 -8.591 1.00 0.00 N ATOM 508 CA GLU A 38 12.843 6.423 -9.681 1.00 0.00 C ATOM 509 C GLU A 38 13.527 7.761 -9.415 1.00 0.00 C ATOM 510 O GLU A 38 13.213 8.450 -8.443 1.00 0.00 O ATOM 511 CB GLU A 38 11.339 6.634 -9.868 1.00 0.00 C ATOM 512 CG GLU A 38 10.960 7.112 -11.259 1.00 0.00 C ATOM 513 CD GLU A 38 11.180 8.601 -11.445 1.00 0.00 C ATOM 514 OE1 GLU A 38 10.435 9.392 -10.830 1.00 0.00 O ATOM 515 OE2 GLU A 38 12.097 8.975 -12.205 1.00 0.00 O ATOM 0 H GLU A 38 12.258 5.214 -8.070 1.00 0.00 H new ATOM 0 HA GLU A 38 13.259 5.997 -10.594 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.821 5.698 -9.661 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.989 7.361 -9.135 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.546 6.567 -11.999 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.912 6.877 -11.447 1.00 0.00 H new ATOM 522 N LYS A 39 14.463 8.124 -10.285 1.00 0.00 N ATOM 523 CA LYS A 39 15.192 9.379 -10.147 1.00 0.00 C ATOM 524 C LYS A 39 14.811 10.355 -11.256 1.00 0.00 C ATOM 525 O LYS A 39 14.507 9.962 -12.383 1.00 0.00 O ATOM 526 CB LYS A 39 16.700 9.123 -10.174 1.00 0.00 C ATOM 527 CG LYS A 39 17.184 8.223 -9.050 1.00 0.00 C ATOM 528 CD LYS A 39 17.298 8.981 -7.738 1.00 0.00 C ATOM 529 CE LYS A 39 18.638 9.690 -7.618 1.00 0.00 C ATOM 530 NZ LYS A 39 18.605 10.767 -6.590 1.00 0.00 N ATOM 0 H LYS A 39 14.735 7.566 -11.094 1.00 0.00 H new ATOM 0 HA LYS A 39 14.922 9.823 -9.189 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.966 8.672 -11.130 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.223 10.077 -10.115 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.495 7.387 -8.930 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.154 7.801 -9.313 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.492 9.711 -7.667 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.176 8.289 -6.905 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.411 8.965 -7.360 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.911 10.117 -8.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.537 11.226 -6.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.885 11.472 -6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.370 10.356 -5.664 1.00 0.00 H new ATOM 544 N PRO A 40 14.829 11.656 -10.933 1.00 0.00 N ATOM 545 CA PRO A 40 14.491 12.714 -11.890 1.00 0.00 C ATOM 546 C PRO A 40 15.546 12.869 -12.980 1.00 0.00 C ATOM 547 O PRO A 40 16.517 13.608 -12.817 1.00 0.00 O ATOM 548 CB PRO A 40 14.431 13.973 -11.021 1.00 0.00 C ATOM 549 CG PRO A 40 15.314 13.673 -9.859 1.00 0.00 C ATOM 550 CD PRO A 40 15.183 12.196 -9.609 1.00 0.00 C ATOM 0 HA PRO A 40 13.563 12.501 -12.421 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.780 14.849 -11.568 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.411 14.184 -10.699 1.00 0.00 H new ATOM 0 HG2 PRO A 40 16.348 13.942 -10.075 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.012 14.245 -8.982 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.113 11.768 -9.236 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.413 11.981 -8.868 1.00 0.00 H new ATOM 558 N SER A 41 15.348 12.169 -14.092 1.00 0.00 N ATOM 559 CA SER A 41 16.285 12.226 -15.208 1.00 0.00 C ATOM 560 C SER A 41 16.570 13.672 -15.604 1.00 0.00 C ATOM 561 O SER A 41 15.769 14.568 -15.342 1.00 0.00 O ATOM 562 CB SER A 41 15.729 11.457 -16.408 1.00 0.00 C ATOM 563 OG SER A 41 14.700 12.189 -17.051 1.00 0.00 O ATOM 0 H SER A 41 14.547 11.556 -14.244 1.00 0.00 H new ATOM 0 HA SER A 41 17.219 11.763 -14.890 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.532 11.253 -17.117 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.342 10.493 -16.078 1.00 0.00 H new ATOM 0 HG SER A 41 14.363 11.677 -17.815 1.00 0.00 H new ATOM 569 N GLY A 42 17.718 13.890 -16.239 1.00 0.00 N ATOM 570 CA GLY A 42 18.089 15.228 -16.661 1.00 0.00 C ATOM 571 C GLY A 42 19.571 15.498 -16.494 1.00 0.00 C ATOM 572 O GLY A 42 20.334 15.516 -17.460 1.00 0.00 O ATOM 0 H GLY A 42 18.397 13.164 -16.468 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.813 15.365 -17.707 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.522 15.958 -16.083 1.00 0.00 H new ATOM 576 N PRO A 43 20.000 15.716 -15.242 1.00 0.00 N ATOM 577 CA PRO A 43 21.403 15.992 -14.922 1.00 0.00 C ATOM 578 C PRO A 43 22.293 14.769 -15.117 1.00 0.00 C ATOM 579 O PRO A 43 21.803 13.656 -15.306 1.00 0.00 O ATOM 580 CB PRO A 43 21.359 16.390 -13.444 1.00 0.00 C ATOM 581 CG PRO A 43 20.136 15.726 -12.910 1.00 0.00 C ATOM 582 CD PRO A 43 19.146 15.710 -14.041 1.00 0.00 C ATOM 0 HA PRO A 43 21.826 16.759 -15.572 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.253 16.056 -12.917 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.305 17.472 -13.327 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.358 14.714 -12.571 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.740 16.270 -12.052 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.509 14.826 -14.005 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.488 16.578 -14.011 1.00 0.00 H new ATOM 590 N SER A 44 23.604 14.984 -15.071 1.00 0.00 N ATOM 591 CA SER A 44 24.563 13.900 -15.247 1.00 0.00 C ATOM 592 C SER A 44 24.277 12.759 -14.275 1.00 0.00 C ATOM 593 O SER A 44 23.681 12.964 -13.218 1.00 0.00 O ATOM 594 CB SER A 44 25.990 14.414 -15.042 1.00 0.00 C ATOM 595 OG SER A 44 26.941 13.498 -15.558 1.00 0.00 O ATOM 0 H SER A 44 24.026 15.899 -14.913 1.00 0.00 H new ATOM 0 HA SER A 44 24.464 13.522 -16.264 1.00 0.00 H new ATOM 0 HB2 SER A 44 26.106 15.380 -15.534 1.00 0.00 H new ATOM 0 HB3 SER A 44 26.173 14.574 -13.979 1.00 0.00 H new ATOM 0 HG SER A 44 27.845 13.850 -15.416 1.00 0.00 H new ATOM 601 N SER A 45 24.707 11.556 -14.642 1.00 0.00 N ATOM 602 CA SER A 45 24.494 10.380 -13.806 1.00 0.00 C ATOM 603 C SER A 45 25.017 10.617 -12.392 1.00 0.00 C ATOM 604 O SER A 45 24.284 10.474 -11.415 1.00 0.00 O ATOM 605 CB SER A 45 25.184 9.160 -14.419 1.00 0.00 C ATOM 606 OG SER A 45 24.930 7.993 -13.657 1.00 0.00 O ATOM 0 H SER A 45 25.205 11.370 -15.513 1.00 0.00 H new ATOM 0 HA SER A 45 23.422 10.193 -13.752 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.832 9.015 -15.440 1.00 0.00 H new ATOM 0 HB3 SER A 45 26.258 9.335 -14.474 1.00 0.00 H new ATOM 0 HG SER A 45 25.381 7.228 -14.071 1.00 0.00 H new ATOM 612 N GLY A 46 26.293 10.981 -12.293 1.00 0.00 N ATOM 613 CA GLY A 46 26.894 11.232 -10.997 1.00 0.00 C ATOM 614 C GLY A 46 25.963 11.978 -10.061 1.00 0.00 C ATOM 615 O GLY A 46 26.043 11.776 -8.850 1.00 0.00 O ATOM 0 H GLY A 46 26.920 11.106 -13.088 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.178 10.283 -10.542 1.00 0.00 H new ATOM 0 HA3 GLY A 46 27.809 11.809 -11.130 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 181 7.801 -1.420 -2.099 1.00 0.00 ZN