USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 306 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 Single : A 1 GLY N :NH3+ 138:sc= 0.00757 (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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc= -4.1! C(o=-4.1!,f=-7.8!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -150:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= -0.097 (180deg=-0.097) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 162:sc= -0.0197 (180deg=-0.254) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.910 10.237 28.517 1.00 0.00 N ATOM 2 CA GLY A 1 -7.384 9.683 27.262 1.00 0.00 C ATOM 3 C GLY A 1 -6.802 10.395 26.057 1.00 0.00 C ATOM 4 O GLY A 1 -6.675 11.619 26.052 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.702 10.304 29.188 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.172 9.620 28.912 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.516 11.185 28.351 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.126 8.625 27.215 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.472 9.747 27.228 1.00 0.00 H new ATOM 8 N SER A 2 -6.444 9.626 25.034 1.00 0.00 N ATOM 9 CA SER A 2 -5.867 10.190 23.819 1.00 0.00 C ATOM 10 C SER A 2 -6.950 10.798 22.934 1.00 0.00 C ATOM 11 O SER A 2 -7.988 10.182 22.692 1.00 0.00 O ATOM 12 CB SER A 2 -5.104 9.114 23.045 1.00 0.00 C ATOM 13 OG SER A 2 -3.794 8.947 23.559 1.00 0.00 O ATOM 0 H SER A 2 -6.543 8.611 25.022 1.00 0.00 H new ATOM 0 HA SER A 2 -5.174 10.980 24.108 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.644 8.169 23.103 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.052 9.388 21.991 1.00 0.00 H new ATOM 0 HG SER A 2 -3.328 8.253 23.048 1.00 0.00 H new ATOM 19 N SER A 3 -6.700 12.012 22.454 1.00 0.00 N ATOM 20 CA SER A 3 -7.655 12.707 21.598 1.00 0.00 C ATOM 21 C SER A 3 -7.677 12.096 20.201 1.00 0.00 C ATOM 22 O SER A 3 -6.780 12.333 19.393 1.00 0.00 O ATOM 23 CB SER A 3 -7.306 14.194 21.511 1.00 0.00 C ATOM 24 OG SER A 3 -7.331 14.800 22.792 1.00 0.00 O ATOM 0 H SER A 3 -5.845 12.535 22.643 1.00 0.00 H new ATOM 0 HA SER A 3 -8.646 12.599 22.039 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.317 14.313 21.068 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.013 14.699 20.853 1.00 0.00 H new ATOM 0 HG SER A 3 -7.103 15.749 22.709 1.00 0.00 H new ATOM 30 N GLY A 4 -8.711 11.306 19.923 1.00 0.00 N ATOM 31 CA GLY A 4 -8.832 10.672 18.623 1.00 0.00 C ATOM 32 C GLY A 4 -9.611 11.518 17.636 1.00 0.00 C ATOM 33 O GLY A 4 -10.492 11.016 16.938 1.00 0.00 O ATOM 0 H GLY A 4 -9.466 11.094 20.575 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.837 10.477 18.223 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.325 9.706 18.737 1.00 0.00 H new ATOM 37 N SER A 5 -9.289 12.806 17.578 1.00 0.00 N ATOM 38 CA SER A 5 -9.969 13.724 16.673 1.00 0.00 C ATOM 39 C SER A 5 -9.349 13.673 15.280 1.00 0.00 C ATOM 40 O SER A 5 -10.032 13.395 14.294 1.00 0.00 O ATOM 41 CB SER A 5 -9.906 15.152 17.219 1.00 0.00 C ATOM 42 OG SER A 5 -10.951 15.948 16.688 1.00 0.00 O ATOM 0 H SER A 5 -8.561 13.237 18.147 1.00 0.00 H new ATOM 0 HA SER A 5 -11.012 13.416 16.599 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.977 15.132 18.307 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.943 15.598 16.970 1.00 0.00 H new ATOM 0 HG SER A 5 -10.889 16.855 17.054 1.00 0.00 H new ATOM 48 N SER A 6 -8.050 13.944 15.206 1.00 0.00 N ATOM 49 CA SER A 6 -7.337 13.932 13.934 1.00 0.00 C ATOM 50 C SER A 6 -7.001 12.505 13.512 1.00 0.00 C ATOM 51 O SER A 6 -7.266 12.101 12.381 1.00 0.00 O ATOM 52 CB SER A 6 -6.056 14.761 14.036 1.00 0.00 C ATOM 53 OG SER A 6 -6.319 16.137 13.820 1.00 0.00 O ATOM 0 H SER A 6 -7.470 14.175 16.012 1.00 0.00 H new ATOM 0 HA SER A 6 -7.987 14.372 13.177 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.608 14.624 15.020 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.331 14.407 13.303 1.00 0.00 H new ATOM 0 HG SER A 6 -5.484 16.645 13.892 1.00 0.00 H new ATOM 59 N GLY A 7 -6.416 11.745 14.433 1.00 0.00 N ATOM 60 CA GLY A 7 -6.052 10.371 14.139 1.00 0.00 C ATOM 61 C GLY A 7 -5.383 9.684 15.313 1.00 0.00 C ATOM 62 O GLY A 7 -4.204 9.898 15.595 1.00 0.00 O ATOM 0 H GLY A 7 -6.188 12.056 15.377 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.946 9.814 13.857 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.381 10.352 13.280 1.00 0.00 H new ATOM 66 N PRO A 8 -6.146 8.838 16.021 1.00 0.00 N ATOM 67 CA PRO A 8 -5.641 8.101 17.184 1.00 0.00 C ATOM 68 C PRO A 8 -4.635 7.024 16.794 1.00 0.00 C ATOM 69 O PRO A 8 -3.869 6.546 17.631 1.00 0.00 O ATOM 70 CB PRO A 8 -6.901 7.467 17.777 1.00 0.00 C ATOM 71 CG PRO A 8 -7.845 7.355 16.629 1.00 0.00 C ATOM 72 CD PRO A 8 -7.559 8.535 15.742 1.00 0.00 C ATOM 0 HA PRO A 8 -5.108 8.750 17.878 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.686 6.490 18.210 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.317 8.084 18.573 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.697 6.418 16.092 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.880 7.366 16.972 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.718 8.295 14.691 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.205 9.381 15.978 1.00 0.00 H new ATOM 80 N GLU A 9 -4.642 6.646 15.520 1.00 0.00 N ATOM 81 CA GLU A 9 -3.730 5.623 15.021 1.00 0.00 C ATOM 82 C GLU A 9 -3.145 6.028 13.671 1.00 0.00 C ATOM 83 O GLU A 9 -3.846 6.048 12.660 1.00 0.00 O ATOM 84 CB GLU A 9 -4.453 4.281 14.895 1.00 0.00 C ATOM 85 CG GLU A 9 -5.671 4.328 13.988 1.00 0.00 C ATOM 86 CD GLU A 9 -6.727 3.312 14.377 1.00 0.00 C ATOM 87 OE1 GLU A 9 -6.467 2.100 14.226 1.00 0.00 O ATOM 88 OE2 GLU A 9 -7.813 3.728 14.831 1.00 0.00 O ATOM 0 H GLU A 9 -5.269 7.033 14.814 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.913 5.521 15.735 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.755 3.536 14.513 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.762 3.950 15.887 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.105 5.328 14.020 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -5.360 4.148 12.959 1.00 0.00 H new ATOM 95 N GLY A 10 -1.855 6.350 13.664 1.00 0.00 N ATOM 96 CA GLY A 10 -1.197 6.750 12.434 1.00 0.00 C ATOM 97 C GLY A 10 -0.080 5.804 12.039 1.00 0.00 C ATOM 98 O GLY A 10 1.002 6.240 11.647 1.00 0.00 O ATOM 0 H GLY A 10 -1.254 6.341 14.488 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.932 6.795 11.630 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.793 7.755 12.552 1.00 0.00 H new ATOM 102 N SER A 11 -0.342 4.505 12.144 1.00 0.00 N ATOM 103 CA SER A 11 0.651 3.495 11.800 1.00 0.00 C ATOM 104 C SER A 11 -0.013 2.147 11.534 1.00 0.00 C ATOM 105 O SER A 11 -1.163 1.925 11.912 1.00 0.00 O ATOM 106 CB SER A 11 1.679 3.356 12.925 1.00 0.00 C ATOM 107 OG SER A 11 1.068 2.902 14.120 1.00 0.00 O ATOM 0 H SER A 11 -1.234 4.128 12.465 1.00 0.00 H new ATOM 0 HA SER A 11 1.159 3.816 10.890 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.460 2.658 12.624 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.162 4.317 13.102 1.00 0.00 H new ATOM 0 HG SER A 11 1.746 2.820 14.823 1.00 0.00 H new ATOM 113 N TRP A 12 0.719 1.253 10.880 1.00 0.00 N ATOM 114 CA TRP A 12 0.201 -0.073 10.563 1.00 0.00 C ATOM 115 C TRP A 12 1.130 -1.161 11.090 1.00 0.00 C ATOM 116 O TRP A 12 2.259 -1.308 10.620 1.00 0.00 O ATOM 117 CB TRP A 12 0.024 -0.226 9.051 1.00 0.00 C ATOM 118 CG TRP A 12 1.313 -0.140 8.290 1.00 0.00 C ATOM 119 CD1 TRP A 12 2.030 0.990 8.019 1.00 0.00 C ATOM 120 CD2 TRP A 12 2.035 -1.227 7.702 1.00 0.00 C ATOM 121 NE1 TRP A 12 3.155 0.670 7.297 1.00 0.00 N ATOM 122 CE2 TRP A 12 3.181 -0.684 7.091 1.00 0.00 C ATOM 123 CE3 TRP A 12 1.826 -2.607 7.635 1.00 0.00 C ATOM 124 CZ2 TRP A 12 4.112 -1.473 6.421 1.00 0.00 C ATOM 125 CZ3 TRP A 12 2.750 -3.389 6.969 1.00 0.00 C ATOM 126 CH2 TRP A 12 3.882 -2.821 6.370 1.00 0.00 C ATOM 0 H TRP A 12 1.672 1.422 10.559 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.769 -0.182 11.049 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.449 -1.186 8.843 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.654 0.548 8.692 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.754 1.988 8.327 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.857 1.333 6.968 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.958 -3.054 8.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.985 -1.037 5.958 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.597 -4.456 6.909 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.587 -3.459 5.858 1.00 0.00 H new ATOM 137 N ASP A 13 0.649 -1.921 12.068 1.00 0.00 N ATOM 138 CA ASP A 13 1.437 -2.997 12.658 1.00 0.00 C ATOM 139 C ASP A 13 1.496 -4.202 11.726 1.00 0.00 C ATOM 140 O ASP A 13 0.471 -4.657 11.216 1.00 0.00 O ATOM 141 CB ASP A 13 0.846 -3.409 14.008 1.00 0.00 C ATOM 142 CG ASP A 13 -0.670 -3.422 13.997 1.00 0.00 C ATOM 143 OD1 ASP A 13 -1.251 -4.343 13.385 1.00 0.00 O ATOM 144 OD2 ASP A 13 -1.275 -2.511 14.600 1.00 0.00 O ATOM 0 H ASP A 13 -0.283 -1.812 12.469 1.00 0.00 H new ATOM 0 HA ASP A 13 2.452 -2.629 12.811 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.213 -4.400 14.275 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.195 -2.722 14.779 1.00 0.00 H new ATOM 149 N CYS A 14 2.702 -4.715 11.504 1.00 0.00 N ATOM 150 CA CYS A 14 2.896 -5.866 10.632 1.00 0.00 C ATOM 151 C CYS A 14 2.452 -7.153 11.322 1.00 0.00 C ATOM 152 O CYS A 14 2.398 -7.222 12.550 1.00 0.00 O ATOM 153 CB CYS A 14 4.364 -5.977 10.217 1.00 0.00 C ATOM 154 SG CYS A 14 4.788 -7.545 9.393 1.00 0.00 S ATOM 0 H CYS A 14 3.560 -4.350 11.917 1.00 0.00 H new ATOM 0 HA CYS A 14 2.284 -5.722 9.742 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.605 -5.151 9.548 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.990 -5.863 11.102 1.00 0.00 H new ATOM 159 N GLU A 15 2.138 -8.168 10.524 1.00 0.00 N ATOM 160 CA GLU A 15 1.699 -9.452 11.059 1.00 0.00 C ATOM 161 C GLU A 15 2.696 -10.555 10.714 1.00 0.00 C ATOM 162 O GLU A 15 2.819 -11.545 11.436 1.00 0.00 O ATOM 163 CB GLU A 15 0.316 -9.811 10.513 1.00 0.00 C ATOM 164 CG GLU A 15 -0.747 -8.769 10.817 1.00 0.00 C ATOM 165 CD GLU A 15 -1.369 -8.951 12.188 1.00 0.00 C ATOM 166 OE1 GLU A 15 -1.401 -10.100 12.676 1.00 0.00 O ATOM 167 OE2 GLU A 15 -1.822 -7.945 12.773 1.00 0.00 O ATOM 0 H GLU A 15 2.179 -8.127 9.506 1.00 0.00 H new ATOM 0 HA GLU A 15 1.642 -9.364 12.144 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.384 -9.944 9.433 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.006 -10.768 10.933 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.305 -7.775 10.752 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.528 -8.820 10.058 1.00 0.00 H new ATOM 174 N LEU A 16 3.405 -10.377 9.604 1.00 0.00 N ATOM 175 CA LEU A 16 4.391 -11.356 9.161 1.00 0.00 C ATOM 176 C LEU A 16 5.453 -11.583 10.233 1.00 0.00 C ATOM 177 O LEU A 16 5.706 -12.716 10.641 1.00 0.00 O ATOM 178 CB LEU A 16 5.053 -10.891 7.862 1.00 0.00 C ATOM 179 CG LEU A 16 4.367 -11.326 6.567 1.00 0.00 C ATOM 180 CD1 LEU A 16 4.450 -12.835 6.400 1.00 0.00 C ATOM 181 CD2 LEU A 16 2.916 -10.865 6.551 1.00 0.00 C ATOM 0 H LEU A 16 3.315 -9.564 8.995 1.00 0.00 H new ATOM 0 HA LEU A 16 3.875 -12.299 8.981 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.106 -9.802 7.874 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.079 -11.260 7.848 1.00 0.00 H new ATOM 0 HG LEU A 16 4.885 -10.859 5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.956 -13.126 5.473 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.496 -13.140 6.366 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.957 -13.322 7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.443 -11.183 5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.386 -11.303 7.397 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.879 -9.778 6.623 1.00 0.00 H new ATOM 193 N CYS A 17 6.070 -10.497 10.686 1.00 0.00 N ATOM 194 CA CYS A 17 7.103 -10.576 11.712 1.00 0.00 C ATOM 195 C CYS A 17 6.683 -9.816 12.967 1.00 0.00 C ATOM 196 O CYS A 17 7.436 -9.734 13.938 1.00 0.00 O ATOM 197 CB CYS A 17 8.423 -10.014 11.180 1.00 0.00 C ATOM 198 SG CYS A 17 8.344 -8.258 10.701 1.00 0.00 S ATOM 0 H CYS A 17 5.873 -9.551 10.359 1.00 0.00 H new ATOM 0 HA CYS A 17 7.241 -11.625 11.973 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.192 -10.137 11.943 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.734 -10.602 10.316 1.00 0.00 H new ATOM 203 N LEU A 18 5.476 -9.262 12.940 1.00 0.00 N ATOM 204 CA LEU A 18 4.954 -8.509 14.075 1.00 0.00 C ATOM 205 C LEU A 18 5.817 -7.284 14.359 1.00 0.00 C ATOM 206 O LEU A 18 6.125 -6.982 15.512 1.00 0.00 O ATOM 207 CB LEU A 18 4.889 -9.400 15.317 1.00 0.00 C ATOM 208 CG LEU A 18 3.808 -10.482 15.311 1.00 0.00 C ATOM 209 CD1 LEU A 18 2.449 -9.877 14.996 1.00 0.00 C ATOM 210 CD2 LEU A 18 4.153 -11.574 14.309 1.00 0.00 C ATOM 0 H LEU A 18 4.840 -9.320 12.144 1.00 0.00 H new ATOM 0 HA LEU A 18 3.948 -8.172 13.824 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.858 -9.883 15.444 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.733 -8.764 16.188 1.00 0.00 H new ATOM 0 HG LEU A 18 3.762 -10.929 16.304 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.693 -10.662 14.996 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.199 -9.132 15.751 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.480 -9.403 14.015 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.373 -12.336 14.318 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.227 -11.142 13.311 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.106 -12.028 14.579 1.00 0.00 H new ATOM 222 N VAL A 19 6.203 -6.580 13.299 1.00 0.00 N ATOM 223 CA VAL A 19 7.028 -5.385 13.434 1.00 0.00 C ATOM 224 C VAL A 19 6.287 -4.148 12.940 1.00 0.00 C ATOM 225 O VAL A 19 5.959 -4.040 11.759 1.00 0.00 O ATOM 226 CB VAL A 19 8.349 -5.525 12.655 1.00 0.00 C ATOM 227 CG1 VAL A 19 9.124 -4.216 12.679 1.00 0.00 C ATOM 228 CG2 VAL A 19 9.186 -6.660 13.226 1.00 0.00 C ATOM 0 H VAL A 19 5.958 -6.817 12.338 1.00 0.00 H new ATOM 0 HA VAL A 19 7.251 -5.271 14.495 1.00 0.00 H new ATOM 0 HB VAL A 19 8.116 -5.763 11.617 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.054 -4.334 12.124 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.525 -3.430 12.220 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.349 -3.945 13.711 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.116 -6.745 12.664 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.412 -6.455 14.272 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.630 -7.595 13.152 1.00 0.00 H new ATOM 238 N GLN A 20 6.028 -3.216 13.852 1.00 0.00 N ATOM 239 CA GLN A 20 5.325 -1.986 13.508 1.00 0.00 C ATOM 240 C GLN A 20 6.138 -1.152 12.523 1.00 0.00 C ATOM 241 O GLN A 20 7.349 -1.329 12.397 1.00 0.00 O ATOM 242 CB GLN A 20 5.037 -1.169 14.769 1.00 0.00 C ATOM 243 CG GLN A 20 3.868 -0.209 14.618 1.00 0.00 C ATOM 244 CD GLN A 20 3.663 0.658 15.844 1.00 0.00 C ATOM 245 OE1 GLN A 20 2.859 0.336 16.719 1.00 0.00 O ATOM 246 NE2 GLN A 20 4.391 1.766 15.914 1.00 0.00 N ATOM 0 H GLN A 20 6.294 -3.289 14.834 1.00 0.00 H new ATOM 0 HA GLN A 20 4.381 -2.257 13.035 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.832 -1.851 15.595 1.00 0.00 H new ATOM 0 HB3 GLN A 20 5.929 -0.603 15.037 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.037 0.429 13.751 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.959 -0.778 14.424 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.046 1.994 15.166 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.296 2.389 16.716 1.00 0.00 H new ATOM 255 N ASN A 21 5.463 -0.244 11.826 1.00 0.00 N ATOM 256 CA ASN A 21 6.123 0.616 10.850 1.00 0.00 C ATOM 257 C ASN A 21 5.395 1.951 10.722 1.00 0.00 C ATOM 258 O ASN A 21 4.227 2.072 11.090 1.00 0.00 O ATOM 259 CB ASN A 21 6.185 -0.076 9.488 1.00 0.00 C ATOM 260 CG ASN A 21 7.236 -1.168 9.441 1.00 0.00 C ATOM 261 OD1 ASN A 21 8.354 -0.949 8.975 1.00 0.00 O ATOM 262 ND2 ASN A 21 6.881 -2.352 9.925 1.00 0.00 N ATOM 0 H ASN A 21 4.460 -0.085 11.919 1.00 0.00 H new ATOM 0 HA ASN A 21 7.138 0.807 11.199 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.210 -0.504 9.256 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.399 0.664 8.717 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.546 -3.125 9.920 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.943 -2.489 10.302 1.00 0.00 H new ATOM 269 N LYS A 22 6.094 2.952 10.197 1.00 0.00 N ATOM 270 CA LYS A 22 5.516 4.278 10.018 1.00 0.00 C ATOM 271 C LYS A 22 4.530 4.289 8.854 1.00 0.00 C ATOM 272 O LYS A 22 4.810 3.745 7.786 1.00 0.00 O ATOM 273 CB LYS A 22 6.620 5.310 9.775 1.00 0.00 C ATOM 274 CG LYS A 22 7.593 5.444 10.934 1.00 0.00 C ATOM 275 CD LYS A 22 8.407 6.723 10.833 1.00 0.00 C ATOM 276 CE LYS A 22 9.484 6.784 11.905 1.00 0.00 C ATOM 277 NZ LYS A 22 9.818 8.186 12.277 1.00 0.00 N ATOM 0 H LYS A 22 7.063 2.869 9.888 1.00 0.00 H new ATOM 0 HA LYS A 22 4.978 4.538 10.930 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.173 5.034 8.877 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.163 6.280 9.581 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.043 5.435 11.875 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.264 4.585 10.949 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.869 6.785 9.848 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.746 7.585 10.930 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.147 6.244 12.790 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.382 6.280 11.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.556 8.184 13.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.164 8.695 11.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.968 8.660 12.643 1.00 0.00 H new ATOM 291 N ALA A 23 3.377 4.914 9.068 1.00 0.00 N ATOM 292 CA ALA A 23 2.351 4.998 8.035 1.00 0.00 C ATOM 293 C ALA A 23 2.971 5.255 6.665 1.00 0.00 C ATOM 294 O ALA A 23 2.691 4.540 5.703 1.00 0.00 O ATOM 295 CB ALA A 23 1.349 6.091 8.375 1.00 0.00 C ATOM 0 H ALA A 23 3.130 5.369 9.947 1.00 0.00 H new ATOM 0 HA ALA A 23 1.830 4.041 7.996 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.589 6.143 7.596 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.875 5.866 9.330 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.865 7.049 8.443 1.00 0.00 H new ATOM 301 N ASP A 24 3.814 6.278 6.585 1.00 0.00 N ATOM 302 CA ASP A 24 4.475 6.629 5.333 1.00 0.00 C ATOM 303 C ASP A 24 4.964 5.379 4.608 1.00 0.00 C ATOM 304 O ASP A 24 4.768 5.232 3.402 1.00 0.00 O ATOM 305 CB ASP A 24 5.649 7.572 5.597 1.00 0.00 C ATOM 306 CG ASP A 24 6.589 7.672 4.413 1.00 0.00 C ATOM 307 OD1 ASP A 24 6.103 7.627 3.264 1.00 0.00 O ATOM 308 OD2 ASP A 24 7.812 7.794 4.634 1.00 0.00 O ATOM 0 H ASP A 24 4.056 6.879 7.372 1.00 0.00 H new ATOM 0 HA ASP A 24 3.749 7.136 4.698 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.267 8.564 5.839 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.203 7.223 6.468 1.00 0.00 H new ATOM 313 N SER A 25 5.602 4.481 5.353 1.00 0.00 N ATOM 314 CA SER A 25 6.124 3.245 4.780 1.00 0.00 C ATOM 315 C SER A 25 4.996 2.395 4.204 1.00 0.00 C ATOM 316 O SER A 25 3.862 2.440 4.681 1.00 0.00 O ATOM 317 CB SER A 25 6.887 2.450 5.841 1.00 0.00 C ATOM 318 OG SER A 25 7.929 3.225 6.408 1.00 0.00 O ATOM 0 H SER A 25 5.770 4.586 6.354 1.00 0.00 H new ATOM 0 HA SER A 25 6.807 3.507 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.200 2.130 6.624 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.303 1.547 5.394 1.00 0.00 H new ATOM 0 HG SER A 25 8.400 2.695 7.084 1.00 0.00 H new ATOM 324 N THR A 26 5.316 1.619 3.173 1.00 0.00 N ATOM 325 CA THR A 26 4.332 0.758 2.529 1.00 0.00 C ATOM 326 C THR A 26 4.674 -0.714 2.728 1.00 0.00 C ATOM 327 O THR A 26 3.788 -1.566 2.784 1.00 0.00 O ATOM 328 CB THR A 26 4.231 1.051 1.020 1.00 0.00 C ATOM 329 OG1 THR A 26 3.919 2.432 0.809 1.00 0.00 O ATOM 330 CG2 THR A 26 3.167 0.179 0.370 1.00 0.00 C ATOM 0 H THR A 26 6.250 1.569 2.766 1.00 0.00 H new ATOM 0 HA THR A 26 3.371 0.971 2.998 1.00 0.00 H new ATOM 0 HB THR A 26 5.194 0.823 0.562 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.858 2.610 -0.153 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.114 0.403 -0.695 1.00 0.00 H new ATOM 0 HG22 THR A 26 3.424 -0.871 0.507 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.200 0.379 0.832 1.00 0.00 H new ATOM 338 N LYS A 27 5.966 -1.007 2.837 1.00 0.00 N ATOM 339 CA LYS A 27 6.426 -2.376 3.032 1.00 0.00 C ATOM 340 C LYS A 27 7.226 -2.502 4.325 1.00 0.00 C ATOM 341 O LYS A 27 7.843 -1.539 4.781 1.00 0.00 O ATOM 342 CB LYS A 27 7.283 -2.822 1.845 1.00 0.00 C ATOM 343 CG LYS A 27 8.571 -2.032 1.693 1.00 0.00 C ATOM 344 CD LYS A 27 9.608 -2.802 0.893 1.00 0.00 C ATOM 345 CE LYS A 27 9.467 -2.542 -0.599 1.00 0.00 C ATOM 346 NZ LYS A 27 10.719 -2.862 -1.338 1.00 0.00 N ATOM 0 H LYS A 27 6.713 -0.314 2.793 1.00 0.00 H new ATOM 0 HA LYS A 27 5.550 -3.020 3.103 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.526 -3.878 1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.698 -2.727 0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.361 -1.083 1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.972 -1.796 2.679 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.608 -2.516 1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.502 -3.869 1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.648 -3.141 -0.996 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.206 -1.496 -0.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.582 -2.672 -2.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.496 -2.272 -0.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.955 -3.866 -1.203 1.00 0.00 H new ATOM 360 N CYS A 28 7.211 -3.695 4.910 1.00 0.00 N ATOM 361 CA CYS A 28 7.935 -3.948 6.150 1.00 0.00 C ATOM 362 C CYS A 28 9.443 -3.899 5.919 1.00 0.00 C ATOM 363 O CYS A 28 9.905 -3.757 4.786 1.00 0.00 O ATOM 364 CB CYS A 28 7.541 -5.309 6.727 1.00 0.00 C ATOM 365 SG CYS A 28 7.636 -5.401 8.544 1.00 0.00 S ATOM 0 H CYS A 28 6.705 -4.502 4.545 1.00 0.00 H new ATOM 0 HA CYS A 28 7.668 -3.168 6.863 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.523 -5.543 6.415 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.190 -6.074 6.301 1.00 0.00 H new ATOM 370 N LEU A 29 10.205 -4.016 7.001 1.00 0.00 N ATOM 371 CA LEU A 29 11.662 -3.986 6.917 1.00 0.00 C ATOM 372 C LEU A 29 12.261 -5.313 7.373 1.00 0.00 C ATOM 373 O LEU A 29 13.246 -5.786 6.807 1.00 0.00 O ATOM 374 CB LEU A 29 12.217 -2.843 7.769 1.00 0.00 C ATOM 375 CG LEU A 29 12.030 -2.981 9.281 1.00 0.00 C ATOM 376 CD1 LEU A 29 12.837 -1.922 10.017 1.00 0.00 C ATOM 377 CD2 LEU A 29 10.556 -2.881 9.647 1.00 0.00 C ATOM 0 H LEU A 29 9.839 -4.132 7.946 1.00 0.00 H new ATOM 0 HA LEU A 29 11.939 -3.823 5.875 1.00 0.00 H new ATOM 0 HB2 LEU A 29 13.283 -2.747 7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.745 -1.915 7.448 1.00 0.00 H new ATOM 0 HG LEU A 29 12.394 -3.962 9.585 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.692 -2.035 11.091 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.894 -2.040 9.779 1.00 0.00 H new ATOM 0 HD13 LEU A 29 12.504 -0.931 9.708 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.441 -2.981 10.726 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.167 -1.914 9.329 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.002 -3.676 9.148 1.00 0.00 H new ATOM 389 N ALA A 30 11.658 -5.908 8.396 1.00 0.00 N ATOM 390 CA ALA A 30 12.130 -7.182 8.924 1.00 0.00 C ATOM 391 C ALA A 30 11.784 -8.329 7.981 1.00 0.00 C ATOM 392 O ALA A 30 12.611 -9.204 7.721 1.00 0.00 O ATOM 393 CB ALA A 30 11.537 -7.434 10.303 1.00 0.00 C ATOM 0 H ALA A 30 10.842 -5.529 8.876 1.00 0.00 H new ATOM 0 HA ALA A 30 13.215 -7.131 9.010 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.898 -8.389 10.685 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.838 -6.635 10.980 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.450 -7.459 10.232 1.00 0.00 H new ATOM 399 N CYS A 31 10.557 -8.320 7.471 1.00 0.00 N ATOM 400 CA CYS A 31 10.100 -9.361 6.557 1.00 0.00 C ATOM 401 C CYS A 31 9.970 -8.818 5.137 1.00 0.00 C ATOM 402 O CYS A 31 9.981 -9.577 4.169 1.00 0.00 O ATOM 403 CB CYS A 31 8.758 -9.926 7.024 1.00 0.00 C ATOM 404 SG CYS A 31 7.394 -8.718 7.002 1.00 0.00 S ATOM 0 H CYS A 31 9.861 -7.603 7.675 1.00 0.00 H new ATOM 0 HA CYS A 31 10.841 -10.160 6.555 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.491 -10.771 6.389 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.871 -10.312 8.037 1.00 0.00 H new ATOM 409 N GLU A 32 9.846 -7.499 5.022 1.00 0.00 N ATOM 410 CA GLU A 32 9.713 -6.855 3.721 1.00 0.00 C ATOM 411 C GLU A 32 8.430 -7.299 3.023 1.00 0.00 C ATOM 412 O GLU A 32 8.431 -7.597 1.829 1.00 0.00 O ATOM 413 CB GLU A 32 10.922 -7.178 2.841 1.00 0.00 C ATOM 414 CG GLU A 32 12.246 -6.732 3.439 1.00 0.00 C ATOM 415 CD GLU A 32 13.390 -6.808 2.446 1.00 0.00 C ATOM 416 OE1 GLU A 32 13.354 -7.696 1.568 1.00 0.00 O ATOM 417 OE2 GLU A 32 14.319 -5.981 2.547 1.00 0.00 O ATOM 0 H GLU A 32 9.835 -6.856 5.814 1.00 0.00 H new ATOM 0 HA GLU A 32 9.666 -5.778 3.881 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.956 -8.253 2.665 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.792 -6.700 1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.151 -5.708 3.800 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.478 -7.354 4.303 1.00 0.00 H new ATOM 424 N SER A 33 7.337 -7.340 3.778 1.00 0.00 N ATOM 425 CA SER A 33 6.048 -7.751 3.235 1.00 0.00 C ATOM 426 C SER A 33 5.216 -6.537 2.831 1.00 0.00 C ATOM 427 O SER A 33 5.550 -5.402 3.171 1.00 0.00 O ATOM 428 CB SER A 33 5.282 -8.589 4.260 1.00 0.00 C ATOM 429 OG SER A 33 4.349 -9.446 3.624 1.00 0.00 O ATOM 0 H SER A 33 7.318 -7.094 4.768 1.00 0.00 H new ATOM 0 HA SER A 33 6.233 -8.355 2.347 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.984 -9.182 4.847 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.761 -7.931 4.956 1.00 0.00 H new ATOM 0 HG SER A 33 3.586 -9.599 4.220 1.00 0.00 H new ATOM 435 N ALA A 34 4.132 -6.785 2.104 1.00 0.00 N ATOM 436 CA ALA A 34 3.251 -5.714 1.656 1.00 0.00 C ATOM 437 C ALA A 34 2.308 -5.275 2.771 1.00 0.00 C ATOM 438 O ALA A 34 1.787 -6.102 3.519 1.00 0.00 O ATOM 439 CB ALA A 34 2.457 -6.159 0.436 1.00 0.00 C ATOM 0 H ALA A 34 3.843 -7.719 1.813 1.00 0.00 H new ATOM 0 HA ALA A 34 3.870 -4.860 1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.803 -5.349 0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.143 -6.416 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.855 -7.031 0.692 1.00 0.00 H new ATOM 445 N LYS A 35 2.094 -3.968 2.878 1.00 0.00 N ATOM 446 CA LYS A 35 1.214 -3.418 3.902 1.00 0.00 C ATOM 447 C LYS A 35 -0.240 -3.788 3.626 1.00 0.00 C ATOM 448 O LYS A 35 -0.755 -3.600 2.524 1.00 0.00 O ATOM 449 CB LYS A 35 1.361 -1.895 3.965 1.00 0.00 C ATOM 450 CG LYS A 35 0.253 -1.210 4.747 1.00 0.00 C ATOM 451 CD LYS A 35 0.589 0.245 5.030 1.00 0.00 C ATOM 452 CE LYS A 35 -0.668 1.084 5.201 1.00 0.00 C ATOM 453 NZ LYS A 35 -1.214 1.537 3.892 1.00 0.00 N ATOM 0 H LYS A 35 2.518 -3.270 2.268 1.00 0.00 H new ATOM 0 HA LYS A 35 1.503 -3.845 4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.321 -1.649 4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.378 -1.497 2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.679 -1.267 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.091 -1.737 5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.197 0.310 5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.188 0.647 4.213 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.424 0.502 5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.444 1.952 5.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.070 2.106 4.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.502 2.113 3.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.452 0.709 3.310 1.00 0.00 H new ATOM 467 N PRO A 36 -0.918 -4.326 4.650 1.00 0.00 N ATOM 468 CA PRO A 36 -2.323 -4.732 4.542 1.00 0.00 C ATOM 469 C PRO A 36 -3.263 -3.538 4.418 1.00 0.00 C ATOM 470 O PRO A 36 -4.399 -3.675 3.966 1.00 0.00 O ATOM 471 CB PRO A 36 -2.578 -5.479 5.854 1.00 0.00 C ATOM 472 CG PRO A 36 -1.583 -4.916 6.810 1.00 0.00 C ATOM 473 CD PRO A 36 -0.367 -4.579 5.992 1.00 0.00 C ATOM 0 HA PRO A 36 -2.507 -5.332 3.651 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -3.598 -5.323 6.206 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.444 -6.554 5.730 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -1.977 -4.029 7.306 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -1.341 -5.637 7.591 1.00 0.00 H new ATOM 0 HD2 PRO A 36 0.152 -3.705 6.385 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.351 -5.399 5.983 1.00 0.00 H new ATOM 481 N GLY A 37 -2.782 -2.366 4.823 1.00 0.00 N ATOM 482 CA GLY A 37 -3.593 -1.165 4.748 1.00 0.00 C ATOM 483 C GLY A 37 -4.388 -0.923 6.015 1.00 0.00 C ATOM 484 O GLY A 37 -4.189 -1.603 7.023 1.00 0.00 O ATOM 0 H GLY A 37 -1.845 -2.227 5.202 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.949 -0.307 4.557 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.277 -1.244 3.903 1.00 0.00 H new ATOM 488 N THR A 38 -5.292 0.051 5.968 1.00 0.00 N ATOM 489 CA THR A 38 -6.118 0.384 7.122 1.00 0.00 C ATOM 490 C THR A 38 -7.122 -0.724 7.418 1.00 0.00 C ATOM 491 O THR A 38 -7.606 -1.397 6.507 1.00 0.00 O ATOM 492 CB THR A 38 -6.878 1.706 6.906 1.00 0.00 C ATOM 493 OG1 THR A 38 -7.524 2.104 8.121 1.00 0.00 O ATOM 494 CG2 THR A 38 -7.912 1.561 5.800 1.00 0.00 C ATOM 0 H THR A 38 -5.471 0.623 5.143 1.00 0.00 H new ATOM 0 HA THR A 38 -5.444 0.496 7.971 1.00 0.00 H new ATOM 0 HB THR A 38 -6.158 2.469 6.611 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.004 2.946 7.976 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.436 2.507 5.666 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.414 1.287 4.870 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.628 0.785 6.071 1.00 0.00 H new ATOM 502 N LYS A 39 -7.432 -0.910 8.697 1.00 0.00 N ATOM 503 CA LYS A 39 -8.380 -1.936 9.113 1.00 0.00 C ATOM 504 C LYS A 39 -9.588 -1.311 9.806 1.00 0.00 C ATOM 505 O LYS A 39 -9.447 -0.382 10.601 1.00 0.00 O ATOM 506 CB LYS A 39 -7.702 -2.936 10.052 1.00 0.00 C ATOM 507 CG LYS A 39 -7.233 -2.321 11.359 1.00 0.00 C ATOM 508 CD LYS A 39 -6.876 -3.388 12.381 1.00 0.00 C ATOM 509 CE LYS A 39 -5.514 -4.002 12.093 1.00 0.00 C ATOM 510 NZ LYS A 39 -4.407 -3.037 12.341 1.00 0.00 N ATOM 0 H LYS A 39 -7.040 -0.363 9.463 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.724 -2.460 8.221 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.398 -3.746 10.270 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.847 -3.379 9.541 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.365 -1.688 11.174 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.016 -1.678 11.761 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.876 -2.951 13.380 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.637 -4.168 12.375 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.374 -4.884 12.718 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.478 -4.337 11.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.510 -3.554 12.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.342 -2.371 11.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.595 -2.511 13.218 1.00 0.00 H new ATOM 524 N SER A 40 -10.773 -1.828 9.499 1.00 0.00 N ATOM 525 CA SER A 40 -12.005 -1.320 10.090 1.00 0.00 C ATOM 526 C SER A 40 -12.803 -2.447 10.737 1.00 0.00 C ATOM 527 O SER A 40 -12.633 -3.618 10.398 1.00 0.00 O ATOM 528 CB SER A 40 -12.856 -0.622 9.027 1.00 0.00 C ATOM 529 OG SER A 40 -12.138 0.431 8.409 1.00 0.00 O ATOM 0 H SER A 40 -10.906 -2.599 8.844 1.00 0.00 H new ATOM 0 HA SER A 40 -11.737 -0.599 10.862 1.00 0.00 H new ATOM 0 HB2 SER A 40 -13.167 -1.345 8.273 1.00 0.00 H new ATOM 0 HB3 SER A 40 -13.764 -0.228 9.484 1.00 0.00 H new ATOM 0 HG SER A 40 -12.703 0.860 7.733 1.00 0.00 H new ATOM 535 N GLY A 41 -13.676 -2.085 11.673 1.00 0.00 N ATOM 536 CA GLY A 41 -14.488 -3.077 12.354 1.00 0.00 C ATOM 537 C GLY A 41 -15.707 -2.470 13.019 1.00 0.00 C ATOM 538 O GLY A 41 -15.959 -2.703 14.201 1.00 0.00 O ATOM 0 H GLY A 41 -13.835 -1.123 11.972 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -14.808 -3.834 11.638 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -13.883 -3.584 13.105 1.00 0.00 H new ATOM 542 N PHE A 42 -16.467 -1.688 12.259 1.00 0.00 N ATOM 543 CA PHE A 42 -17.665 -1.044 12.782 1.00 0.00 C ATOM 544 C PHE A 42 -18.790 -2.058 12.969 1.00 0.00 C ATOM 545 O PHE A 42 -18.969 -2.962 12.153 1.00 0.00 O ATOM 546 CB PHE A 42 -18.122 0.073 11.842 1.00 0.00 C ATOM 547 CG PHE A 42 -19.061 -0.394 10.767 1.00 0.00 C ATOM 548 CD1 PHE A 42 -20.422 -0.483 11.009 1.00 0.00 C ATOM 549 CD2 PHE A 42 -18.582 -0.743 9.514 1.00 0.00 C ATOM 550 CE1 PHE A 42 -21.288 -0.914 10.022 1.00 0.00 C ATOM 551 CE2 PHE A 42 -19.444 -1.174 8.523 1.00 0.00 C ATOM 552 CZ PHE A 42 -20.799 -1.258 8.777 1.00 0.00 C ATOM 0 H PHE A 42 -16.274 -1.485 11.278 1.00 0.00 H new ATOM 0 HA PHE A 42 -17.421 -0.614 13.754 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -18.611 0.852 12.427 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -17.247 0.526 11.377 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -20.811 -0.213 11.980 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -17.524 -0.677 9.310 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -22.347 -0.982 10.224 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -19.058 -1.445 7.551 1.00 0.00 H new ATOM 0 HZ PHE A 42 -21.475 -1.592 8.004 1.00 0.00 H new ATOM 562 N LYS A 43 -19.546 -1.901 14.051 1.00 0.00 N ATOM 563 CA LYS A 43 -20.655 -2.800 14.347 1.00 0.00 C ATOM 564 C LYS A 43 -21.786 -2.056 15.049 1.00 0.00 C ATOM 565 O LYS A 43 -21.548 -1.240 15.938 1.00 0.00 O ATOM 566 CB LYS A 43 -20.176 -3.963 15.219 1.00 0.00 C ATOM 567 CG LYS A 43 -19.128 -4.835 14.549 1.00 0.00 C ATOM 568 CD LYS A 43 -18.333 -5.634 15.568 1.00 0.00 C ATOM 569 CE LYS A 43 -17.350 -4.752 16.323 1.00 0.00 C ATOM 570 NZ LYS A 43 -17.072 -5.276 17.689 1.00 0.00 N ATOM 0 H LYS A 43 -19.410 -1.159 14.738 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.034 -3.193 13.404 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.766 -3.565 16.147 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -21.033 -4.581 15.488 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -19.613 -5.516 13.850 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -18.451 -4.210 13.967 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -19.016 -6.107 16.274 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -17.792 -6.434 15.063 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.417 -4.685 15.763 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -17.751 -3.741 16.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -16.398 -4.648 18.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -17.958 -5.316 18.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -16.666 -6.231 17.619 1.00 0.00 H new ATOM 584 N GLY A 44 -23.020 -2.346 14.646 1.00 0.00 N ATOM 585 CA GLY A 44 -24.169 -1.697 15.248 1.00 0.00 C ATOM 586 C GLY A 44 -24.297 -2.001 16.728 1.00 0.00 C ATOM 587 O GLY A 44 -24.422 -3.160 17.122 1.00 0.00 O ATOM 0 H GLY A 44 -23.244 -3.019 13.913 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -24.089 -0.619 15.107 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -25.075 -2.019 14.734 1.00 0.00 H new ATOM 591 N PHE A 45 -24.265 -0.957 17.550 1.00 0.00 N ATOM 592 CA PHE A 45 -24.375 -1.118 18.995 1.00 0.00 C ATOM 593 C PHE A 45 -25.343 -2.245 19.344 1.00 0.00 C ATOM 594 O PHE A 45 -24.965 -3.226 19.985 1.00 0.00 O ATOM 595 CB PHE A 45 -24.842 0.188 19.641 1.00 0.00 C ATOM 596 CG PHE A 45 -23.739 1.188 19.835 1.00 0.00 C ATOM 597 CD1 PHE A 45 -22.595 0.850 20.540 1.00 0.00 C ATOM 598 CD2 PHE A 45 -23.846 2.468 19.313 1.00 0.00 C ATOM 599 CE1 PHE A 45 -21.578 1.768 20.720 1.00 0.00 C ATOM 600 CE2 PHE A 45 -22.831 3.390 19.490 1.00 0.00 C ATOM 601 CZ PHE A 45 -21.697 3.040 20.196 1.00 0.00 C ATOM 0 H PHE A 45 -24.164 0.009 17.240 1.00 0.00 H new ATOM 0 HA PHE A 45 -23.389 -1.375 19.383 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -25.620 0.633 19.021 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -25.294 -0.035 20.608 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -22.497 -0.143 20.954 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -24.732 2.748 18.762 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -20.691 1.491 21.270 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -22.925 4.383 19.076 1.00 0.00 H new ATOM 0 HZ PHE A 45 -20.905 3.760 20.338 1.00 0.00 H new ATOM 611 N ASP A 46 -26.592 -2.097 18.918 1.00 0.00 N ATOM 612 CA ASP A 46 -27.615 -3.102 19.185 1.00 0.00 C ATOM 613 C ASP A 46 -28.443 -3.379 17.934 1.00 0.00 C ATOM 614 O ASP A 46 -28.691 -2.482 17.128 1.00 0.00 O ATOM 615 CB ASP A 46 -28.527 -2.643 20.324 1.00 0.00 C ATOM 616 CG ASP A 46 -27.770 -2.427 21.619 1.00 0.00 C ATOM 617 OD1 ASP A 46 -26.635 -1.908 21.564 1.00 0.00 O ATOM 618 OD2 ASP A 46 -28.313 -2.775 22.688 1.00 0.00 O ATOM 0 H ASP A 46 -26.921 -1.291 18.386 1.00 0.00 H new ATOM 0 HA ASP A 46 -27.115 -4.024 19.480 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -29.023 -1.716 20.037 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -29.308 -3.387 20.483 1.00 0.00 H new ATOM 623 N THR A 47 -28.869 -4.629 17.777 1.00 0.00 N ATOM 624 CA THR A 47 -29.667 -5.026 16.624 1.00 0.00 C ATOM 625 C THR A 47 -31.010 -4.305 16.611 1.00 0.00 C ATOM 626 O THR A 47 -31.314 -3.616 15.638 1.00 0.00 O ATOM 627 CB THR A 47 -29.913 -6.546 16.607 1.00 0.00 C ATOM 628 OG1 THR A 47 -28.667 -7.245 16.711 1.00 0.00 O ATOM 629 CG2 THR A 47 -30.629 -6.964 15.332 1.00 0.00 C ATOM 0 H THR A 47 -28.674 -5.384 18.435 1.00 0.00 H new ATOM 0 HA THR A 47 -29.099 -4.748 15.736 1.00 0.00 H new ATOM 0 HB THR A 47 -30.544 -6.799 17.459 1.00 0.00 H new ATOM 0 HG1 THR A 47 -28.832 -8.211 16.701 1.00 0.00 H new ATOM 0 HG21 THR A 47 -30.792 -8.042 15.343 1.00 0.00 H new ATOM 0 HG22 THR A 47 -31.590 -6.453 15.270 1.00 0.00 H new ATOM 0 HG23 THR A 47 -30.020 -6.698 14.468 1.00 0.00 H new TER 637 THR A 47 HETATM 638 ZN ZN A 201 7.062 -7.644 8.958 1.00 0.00 ZN