USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 207 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 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Set 1.1: A 14 LYS NZ :NH3+ -138:sc= 1.27 (180deg=0.037) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.892 USER MOD Set 2.1: A 12 LYS NZ :NH3+ -113:sc= 1.08 (180deg=-0.748) USER MOD Set 2.2: A 25 TYR OH : rot -44:sc= 1.66 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.076 (180deg=-0.076) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 76:sc= 1.19 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -160:sc= -0.264 USER MOD Single : A 24 LYS NZ :NH3+ 143:sc= -2.89! (180deg=-3.71!) USER MOD Single : A 30 LYS NZ :NH3+ 136:sc= 1.27 (180deg=0.113) USER MOD Single : A 31 ASN :FLIP amide:sc= 0.724 F(o=0,f=0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.089 3.414 3.175 1.00 0.00 N ATOM 2 CA GLY A 1 4.335 4.371 2.116 1.00 0.00 C ATOM 3 C GLY A 1 5.132 3.782 0.965 1.00 0.00 C ATOM 4 O GLY A 1 4.999 4.219 -0.176 1.00 0.00 O ATOM 0 H2 GLY A 1 3.542 3.869 3.934 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.382 4.743 1.740 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.872 5.227 2.524 1.00 0.00 H new ATOM 8 N SER A 2 5.965 2.796 1.258 1.00 0.00 N ATOM 9 CA SER A 2 6.788 2.163 0.234 1.00 0.00 C ATOM 10 C SER A 2 6.013 1.074 -0.513 1.00 0.00 C ATOM 11 O SER A 2 5.841 -0.037 -0.011 1.00 0.00 O ATOM 12 CB SER A 2 8.046 1.575 0.872 1.00 0.00 C ATOM 13 OG SER A 2 8.779 2.574 1.559 1.00 0.00 O ATOM 0 H SER A 2 6.091 2.415 2.196 1.00 0.00 H new ATOM 0 HA SER A 2 7.072 2.924 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.770 0.780 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.672 1.124 0.102 1.00 0.00 H new ATOM 0 HG SER A 2 9.579 2.175 1.961 1.00 0.00 H new ATOM 19 N ILE A 3 5.547 1.402 -1.713 1.00 0.00 N ATOM 20 CA ILE A 3 4.787 0.455 -2.531 1.00 0.00 C ATOM 21 C ILE A 3 5.627 -0.763 -2.951 1.00 0.00 C ATOM 22 O ILE A 3 5.230 -1.898 -2.689 1.00 0.00 O ATOM 23 CB ILE A 3 4.172 1.127 -3.792 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.974 2.011 -3.426 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.752 0.081 -4.817 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.346 3.332 -2.787 1.00 0.00 C ATOM 0 H ILE A 3 5.681 2.317 -2.144 1.00 0.00 H new ATOM 0 HA ILE A 3 3.974 0.107 -1.894 1.00 0.00 H new ATOM 0 HB ILE A 3 4.944 1.759 -4.231 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.394 2.208 -4.328 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.326 1.460 -2.744 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.325 0.577 -5.689 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.622 -0.501 -5.120 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.008 -0.582 -4.376 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.440 3.894 -2.560 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.899 3.148 -1.866 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.967 3.906 -3.474 1.00 0.00 H new ATOM 38 N PRO A 4 6.793 -0.564 -3.610 1.00 0.00 N ATOM 39 CA PRO A 4 7.642 -1.681 -4.055 1.00 0.00 C ATOM 40 C PRO A 4 8.106 -2.566 -2.902 1.00 0.00 C ATOM 41 O PRO A 4 8.297 -3.767 -3.069 1.00 0.00 O ATOM 42 CB PRO A 4 8.843 -0.996 -4.722 1.00 0.00 C ATOM 43 CG PRO A 4 8.819 0.408 -4.223 1.00 0.00 C ATOM 44 CD PRO A 4 7.375 0.737 -3.990 1.00 0.00 C ATOM 0 HA PRO A 4 7.097 -2.349 -4.722 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.777 -1.492 -4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.762 -1.029 -5.808 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.395 0.505 -3.303 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.262 1.089 -4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.253 1.479 -3.201 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.904 1.143 -4.885 1.00 0.00 H new ATOM 52 N ALA A 5 8.275 -1.965 -1.734 1.00 0.00 N ATOM 53 CA ALA A 5 8.708 -2.703 -0.555 1.00 0.00 C ATOM 54 C ALA A 5 7.546 -3.483 0.046 1.00 0.00 C ATOM 55 O ALA A 5 7.737 -4.382 0.870 1.00 0.00 O ATOM 56 CB ALA A 5 9.306 -1.757 0.474 1.00 0.00 C ATOM 0 H ALA A 5 8.119 -0.969 -1.576 1.00 0.00 H new ATOM 0 HA ALA A 5 9.477 -3.414 -0.857 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.624 -2.325 1.348 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.165 -1.245 0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.558 -1.022 0.771 1.00 0.00 H new ATOM 62 N CYS A 6 6.338 -3.117 -0.352 1.00 0.00 N ATOM 63 CA CYS A 6 5.142 -3.768 0.147 1.00 0.00 C ATOM 64 C CYS A 6 4.842 -5.061 -0.592 1.00 0.00 C ATOM 65 O CYS A 6 4.886 -6.141 -0.005 1.00 0.00 O ATOM 66 CB CYS A 6 3.939 -2.840 0.040 1.00 0.00 C ATOM 67 SG CYS A 6 2.395 -3.595 0.628 1.00 0.00 S ATOM 0 H CYS A 6 6.162 -2.369 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 6 5.331 -4.009 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.135 -1.935 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.814 -2.537 -0.999 1.00 0.00 H new ATOM 72 N GLY A 7 4.503 -4.942 -1.875 1.00 0.00 N ATOM 73 CA GLY A 7 4.158 -6.108 -2.669 1.00 0.00 C ATOM 74 C GLY A 7 2.702 -6.518 -2.476 1.00 0.00 C ATOM 75 O GLY A 7 2.073 -7.058 -3.386 1.00 0.00 O ATOM 0 H GLY A 7 4.462 -4.056 -2.378 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.339 -5.896 -3.723 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.808 -6.939 -2.395 1.00 0.00 H new ATOM 79 N GLU A 8 2.184 -6.265 -1.278 1.00 0.00 N ATOM 80 CA GLU A 8 0.810 -6.603 -0.918 1.00 0.00 C ATOM 81 C GLU A 8 -0.219 -5.825 -1.741 1.00 0.00 C ATOM 82 O GLU A 8 -0.049 -4.635 -2.036 1.00 0.00 O ATOM 83 CB GLU A 8 0.582 -6.330 0.570 1.00 0.00 C ATOM 84 CG GLU A 8 -0.820 -6.668 1.041 1.00 0.00 C ATOM 85 CD GLU A 8 -1.124 -8.142 0.908 1.00 0.00 C ATOM 86 OE1 GLU A 8 -0.579 -8.925 1.708 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.889 -8.512 0.001 1.00 0.00 O ATOM 0 H GLU A 8 2.708 -5.818 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 8 0.672 -7.662 -1.135 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.301 -6.908 1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.781 -5.278 0.772 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.935 -6.367 2.082 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.544 -6.095 0.462 1.00 0.00 H new ATOM 94 N SER A 9 -1.306 -6.502 -2.070 1.00 0.00 N ATOM 95 CA SER A 9 -2.391 -5.904 -2.817 1.00 0.00 C ATOM 96 C SER A 9 -3.541 -5.558 -1.875 1.00 0.00 C ATOM 97 O SER A 9 -3.776 -6.248 -0.888 1.00 0.00 O ATOM 98 CB SER A 9 -2.865 -6.861 -3.909 1.00 0.00 C ATOM 99 OG SER A 9 -1.796 -7.204 -4.774 1.00 0.00 O ATOM 0 H SER A 9 -1.458 -7.481 -1.825 1.00 0.00 H new ATOM 0 HA SER A 9 -2.037 -4.987 -3.289 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.276 -7.763 -3.456 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.668 -6.398 -4.482 1.00 0.00 H new ATOM 0 HG SER A 9 -2.119 -7.819 -5.465 1.00 0.00 H new ATOM 105 N CYS A 10 -4.257 -4.492 -2.184 1.00 0.00 N ATOM 106 CA CYS A 10 -5.377 -4.075 -1.357 1.00 0.00 C ATOM 107 C CYS A 10 -6.630 -4.806 -1.814 1.00 0.00 C ATOM 108 O CYS A 10 -7.495 -5.151 -1.003 1.00 0.00 O ATOM 109 CB CYS A 10 -5.553 -2.555 -1.444 1.00 0.00 C ATOM 110 SG CYS A 10 -6.865 -1.862 -0.385 1.00 0.00 S ATOM 0 H CYS A 10 -4.085 -3.901 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.188 -4.328 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.608 -2.080 -1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.766 -2.289 -2.479 1.00 0.00 H new ATOM 115 N PHE A 11 -6.690 -5.059 -3.126 1.00 0.00 N ATOM 116 CA PHE A 11 -7.799 -5.774 -3.763 1.00 0.00 C ATOM 117 C PHE A 11 -9.121 -5.033 -3.583 1.00 0.00 C ATOM 118 O PHE A 11 -9.571 -4.330 -4.491 1.00 0.00 O ATOM 119 CB PHE A 11 -7.905 -7.205 -3.216 1.00 0.00 C ATOM 120 CG PHE A 11 -8.966 -8.035 -3.886 1.00 0.00 C ATOM 121 CD1 PHE A 11 -9.033 -8.118 -5.268 1.00 0.00 C ATOM 122 CD2 PHE A 11 -9.896 -8.731 -3.131 1.00 0.00 C ATOM 123 CE1 PHE A 11 -10.007 -8.880 -5.883 1.00 0.00 C ATOM 124 CE2 PHE A 11 -10.874 -9.494 -3.741 1.00 0.00 C ATOM 125 CZ PHE A 11 -10.929 -9.568 -5.119 1.00 0.00 C ATOM 0 H PHE A 11 -5.963 -4.770 -3.781 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.589 -5.823 -4.832 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.941 -7.701 -3.333 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.113 -7.161 -2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.316 -7.581 -5.871 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.856 -8.677 -2.053 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.048 -8.938 -6.961 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.594 -10.031 -3.141 1.00 0.00 H new ATOM 0 HZ PHE A 11 -11.692 -10.163 -5.598 1.00 0.00 H new ATOM 135 N LYS A 12 -9.727 -5.190 -2.412 1.00 0.00 N ATOM 136 CA LYS A 12 -10.989 -4.543 -2.094 1.00 0.00 C ATOM 137 C LYS A 12 -11.412 -4.898 -0.673 1.00 0.00 C ATOM 138 O LYS A 12 -12.554 -5.290 -0.437 1.00 0.00 O ATOM 139 CB LYS A 12 -12.077 -4.973 -3.086 1.00 0.00 C ATOM 140 CG LYS A 12 -13.193 -3.957 -3.243 1.00 0.00 C ATOM 141 CD LYS A 12 -14.146 -4.348 -4.358 1.00 0.00 C ATOM 142 CE LYS A 12 -14.992 -3.167 -4.799 1.00 0.00 C ATOM 143 NZ LYS A 12 -14.154 -2.060 -5.339 1.00 0.00 N ATOM 0 H LYS A 12 -9.356 -5.769 -1.659 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.856 -3.464 -2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.620 -5.151 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.503 -5.920 -2.756 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.743 -3.871 -2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.767 -2.976 -3.454 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.579 -4.729 -5.207 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -14.794 -5.156 -4.019 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -15.701 -3.492 -5.561 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.576 -2.802 -3.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.210 -1.240 -4.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.166 -2.376 -5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.500 -1.790 -6.282 1.00 0.00 H new ATOM 157 N GLY A 13 -10.492 -4.768 0.275 1.00 0.00 N ATOM 158 CA GLY A 13 -10.825 -5.089 1.647 1.00 0.00 C ATOM 159 C GLY A 13 -9.781 -4.638 2.647 1.00 0.00 C ATOM 160 O GLY A 13 -10.026 -3.722 3.427 1.00 0.00 O ATOM 0 H GLY A 13 -9.535 -4.451 0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.780 -4.627 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.960 -6.167 1.737 1.00 0.00 H new ATOM 164 N LYS A 14 -8.619 -5.289 2.643 1.00 0.00 N ATOM 165 CA LYS A 14 -7.554 -4.949 3.578 1.00 0.00 C ATOM 166 C LYS A 14 -6.245 -5.626 3.190 1.00 0.00 C ATOM 167 O LYS A 14 -6.249 -6.670 2.537 1.00 0.00 O ATOM 168 CB LYS A 14 -7.955 -5.337 5.014 1.00 0.00 C ATOM 169 CG LYS A 14 -8.632 -6.703 5.145 1.00 0.00 C ATOM 170 CD LYS A 14 -7.657 -7.852 4.937 1.00 0.00 C ATOM 171 CE LYS A 14 -8.320 -9.205 5.144 1.00 0.00 C ATOM 172 NZ LYS A 14 -9.277 -9.533 4.050 1.00 0.00 N ATOM 0 H LYS A 14 -8.394 -6.052 2.004 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.401 -3.871 3.536 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.063 -5.328 5.640 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.628 -4.575 5.407 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.085 -6.788 6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.439 -6.778 4.416 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.245 -7.800 3.929 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.821 -7.748 5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.554 -9.979 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.846 -9.208 6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.137 -9.955 4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.527 -8.664 3.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.836 -10.209 3.394 1.00 0.00 H new ATOM 186 N CYS A 15 -5.138 -5.027 3.603 1.00 0.00 N ATOM 187 CA CYS A 15 -3.814 -5.565 3.321 1.00 0.00 C ATOM 188 C CYS A 15 -3.502 -6.713 4.274 1.00 0.00 C ATOM 189 O CYS A 15 -3.799 -6.627 5.466 1.00 0.00 O ATOM 190 CB CYS A 15 -2.760 -4.471 3.484 1.00 0.00 C ATOM 191 SG CYS A 15 -3.199 -2.897 2.683 1.00 0.00 S ATOM 0 H CYS A 15 -5.131 -4.160 4.140 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.798 -5.933 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.597 -4.293 4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.816 -4.826 3.072 1.00 0.00 H new ATOM 196 N TYR A 16 -2.913 -7.780 3.758 1.00 0.00 N ATOM 197 CA TYR A 16 -2.571 -8.927 4.588 1.00 0.00 C ATOM 198 C TYR A 16 -1.166 -8.776 5.161 1.00 0.00 C ATOM 199 O TYR A 16 -0.941 -9.021 6.346 1.00 0.00 O ATOM 200 CB TYR A 16 -2.694 -10.230 3.790 1.00 0.00 C ATOM 201 CG TYR A 16 -4.111 -10.531 3.352 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.741 -9.760 2.382 1.00 0.00 C ATOM 203 CD2 TYR A 16 -4.828 -11.572 3.927 1.00 0.00 C ATOM 204 CE1 TYR A 16 -6.042 -10.015 2.001 1.00 0.00 C ATOM 205 CE2 TYR A 16 -6.129 -11.839 3.545 1.00 0.00 C ATOM 206 CZ TYR A 16 -6.731 -11.056 2.584 1.00 0.00 C ATOM 207 OH TYR A 16 -8.035 -11.305 2.215 1.00 0.00 O ATOM 0 H TYR A 16 -2.662 -7.877 2.774 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.276 -8.969 5.419 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.054 -10.171 2.910 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.325 -11.056 4.398 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.202 -8.947 1.918 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.361 -12.183 4.685 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.518 -9.402 1.250 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.671 -12.657 3.997 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.376 -12.073 2.718 1.00 0.00 H new ATOM 217 N THR A 17 -0.229 -8.379 4.309 1.00 0.00 N ATOM 218 CA THR A 17 1.158 -8.196 4.711 1.00 0.00 C ATOM 219 C THR A 17 1.307 -7.083 5.757 1.00 0.00 C ATOM 220 O THR A 17 1.015 -5.903 5.492 1.00 0.00 O ATOM 221 CB THR A 17 2.043 -7.880 3.489 1.00 0.00 C ATOM 222 OG1 THR A 17 1.932 -8.932 2.521 1.00 0.00 O ATOM 223 CG2 THR A 17 3.503 -7.718 3.892 1.00 0.00 C ATOM 0 H THR A 17 -0.409 -8.176 3.326 1.00 0.00 H new ATOM 0 HA THR A 17 1.486 -9.133 5.162 1.00 0.00 H new ATOM 0 HB THR A 17 1.697 -6.941 3.058 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.076 -8.854 2.049 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.102 -7.496 3.009 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.594 -6.901 4.607 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.859 -8.641 4.349 1.00 0.00 H new ATOM 231 N PRO A 18 1.778 -7.449 6.963 1.00 0.00 N ATOM 232 CA PRO A 18 1.979 -6.505 8.060 1.00 0.00 C ATOM 233 C PRO A 18 2.875 -5.345 7.651 1.00 0.00 C ATOM 234 O PRO A 18 3.902 -5.533 6.991 1.00 0.00 O ATOM 235 CB PRO A 18 2.653 -7.343 9.148 1.00 0.00 C ATOM 236 CG PRO A 18 2.275 -8.749 8.837 1.00 0.00 C ATOM 237 CD PRO A 18 2.155 -8.823 7.343 1.00 0.00 C ATOM 0 HA PRO A 18 1.042 -6.052 8.384 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.735 -7.212 9.134 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.310 -7.052 10.141 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.029 -9.446 9.203 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.334 -9.016 9.318 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.094 -9.125 6.879 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.400 -9.547 7.036 1.00 0.00 H new ATOM 245 N GLY A 19 2.473 -4.145 8.030 1.00 0.00 N ATOM 246 CA GLY A 19 3.238 -2.973 7.683 1.00 0.00 C ATOM 247 C GLY A 19 2.665 -2.261 6.477 1.00 0.00 C ATOM 248 O GLY A 19 2.913 -1.073 6.277 1.00 0.00 O ATOM 0 H GLY A 19 1.629 -3.963 8.573 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.260 -2.289 8.532 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.269 -3.260 7.479 1.00 0.00 H new ATOM 252 N CYS A 20 1.898 -2.978 5.664 1.00 0.00 N ATOM 253 CA CYS A 20 1.306 -2.371 4.485 1.00 0.00 C ATOM 254 C CYS A 20 -0.055 -1.765 4.789 1.00 0.00 C ATOM 255 O CYS A 20 -0.807 -2.261 5.625 1.00 0.00 O ATOM 256 CB CYS A 20 1.154 -3.374 3.355 1.00 0.00 C ATOM 257 SG CYS A 20 2.714 -3.922 2.603 1.00 0.00 S ATOM 0 H CYS A 20 1.676 -3.964 5.798 1.00 0.00 H new ATOM 0 HA CYS A 20 1.989 -1.581 4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.623 -4.248 3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.529 -2.933 2.579 1.00 0.00 H new ATOM 262 N SER A 21 -0.355 -0.696 4.082 1.00 0.00 N ATOM 263 CA SER A 21 -1.617 0.007 4.220 1.00 0.00 C ATOM 264 C SER A 21 -2.156 0.337 2.835 1.00 0.00 C ATOM 265 O SER A 21 -1.377 0.545 1.903 1.00 0.00 O ATOM 266 CB SER A 21 -1.421 1.284 5.038 1.00 0.00 C ATOM 267 OG SER A 21 -0.807 0.997 6.282 1.00 0.00 O ATOM 0 H SER A 21 0.273 -0.286 3.390 1.00 0.00 H new ATOM 0 HA SER A 21 -2.334 -0.625 4.744 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.806 1.989 4.478 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.385 1.765 5.206 1.00 0.00 H new ATOM 0 HG SER A 21 -0.690 1.828 6.788 1.00 0.00 H new ATOM 273 N CYS A 22 -3.476 0.366 2.690 1.00 0.00 N ATOM 274 CA CYS A 22 -4.107 0.662 1.404 1.00 0.00 C ATOM 275 C CYS A 22 -3.985 2.155 1.088 1.00 0.00 C ATOM 276 O CYS A 22 -4.978 2.878 1.041 1.00 0.00 O ATOM 277 CB CYS A 22 -5.579 0.223 1.424 1.00 0.00 C ATOM 278 SG CYS A 22 -6.361 0.101 -0.222 1.00 0.00 S ATOM 0 H CYS A 22 -4.134 0.188 3.449 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.595 0.105 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.648 -0.747 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.147 0.930 2.030 1.00 0.00 H new ATOM 283 N SER A 23 -2.746 2.607 0.907 1.00 0.00 N ATOM 284 CA SER A 23 -2.449 4.005 0.626 1.00 0.00 C ATOM 285 C SER A 23 -3.049 4.454 -0.703 1.00 0.00 C ATOM 286 O SER A 23 -3.439 5.611 -0.855 1.00 0.00 O ATOM 287 CB SER A 23 -0.935 4.221 0.631 1.00 0.00 C ATOM 288 OG SER A 23 -0.366 3.767 1.850 1.00 0.00 O ATOM 0 H SER A 23 -1.920 2.011 0.952 1.00 0.00 H new ATOM 0 HA SER A 23 -2.904 4.613 1.408 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.484 3.689 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.713 5.279 0.493 1.00 0.00 H new ATOM 0 HG SER A 23 0.512 4.184 1.977 1.00 0.00 H new ATOM 294 N LYS A 24 -3.138 3.540 -1.661 1.00 0.00 N ATOM 295 CA LYS A 24 -3.711 3.869 -2.953 1.00 0.00 C ATOM 296 C LYS A 24 -4.296 2.629 -3.620 1.00 0.00 C ATOM 297 O LYS A 24 -3.580 1.716 -4.035 1.00 0.00 O ATOM 298 CB LYS A 24 -2.678 4.546 -3.868 1.00 0.00 C ATOM 299 CG LYS A 24 -1.463 3.690 -4.195 1.00 0.00 C ATOM 300 CD LYS A 24 -0.656 4.285 -5.340 1.00 0.00 C ATOM 301 CE LYS A 24 -1.528 4.566 -6.559 1.00 0.00 C ATOM 302 NZ LYS A 24 -2.274 3.358 -7.012 1.00 0.00 N ATOM 0 H LYS A 24 -2.823 2.574 -1.566 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.520 4.579 -2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.168 4.829 -4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.340 5.467 -3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.831 3.600 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.786 2.683 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.183 5.210 -5.010 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.145 3.599 -5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.236 5.360 -6.321 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.903 4.931 -7.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.220 3.638 -7.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.757 2.902 -7.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.367 2.690 -6.220 1.00 0.00 H new ATOM 316 N TYR A 25 -5.610 2.620 -3.715 1.00 0.00 N ATOM 317 CA TYR A 25 -6.353 1.525 -4.319 1.00 0.00 C ATOM 318 C TYR A 25 -5.861 1.248 -5.746 1.00 0.00 C ATOM 319 O TYR A 25 -5.559 2.182 -6.495 1.00 0.00 O ATOM 320 CB TYR A 25 -7.839 1.903 -4.335 1.00 0.00 C ATOM 321 CG TYR A 25 -8.783 0.757 -4.612 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.943 -0.274 -3.696 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.528 0.716 -5.785 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.814 -1.315 -3.941 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.403 -0.323 -6.036 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.542 -1.336 -5.113 1.00 0.00 C ATOM 327 OH TYR A 25 -11.409 -2.377 -5.360 1.00 0.00 O ATOM 0 H TYR A 25 -6.201 3.378 -3.373 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.200 0.617 -3.736 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.098 2.343 -3.372 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.995 2.674 -5.090 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.376 -0.261 -2.777 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.421 1.508 -6.511 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.926 -2.110 -3.219 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.975 -0.341 -6.952 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.978 -3.225 -5.125 1.00 0.00 H new ATOM 337 N PRO A 26 -5.746 -0.036 -6.140 1.00 0.00 N ATOM 338 CA PRO A 26 -6.075 -1.189 -5.318 1.00 0.00 C ATOM 339 C PRO A 26 -4.837 -1.927 -4.787 1.00 0.00 C ATOM 340 O PRO A 26 -4.833 -3.156 -4.696 1.00 0.00 O ATOM 341 CB PRO A 26 -6.796 -2.062 -6.342 1.00 0.00 C ATOM 342 CG PRO A 26 -6.111 -1.764 -7.653 1.00 0.00 C ATOM 343 CD PRO A 26 -5.310 -0.489 -7.461 1.00 0.00 C ATOM 0 HA PRO A 26 -6.638 -0.928 -4.422 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.718 -3.119 -6.086 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.858 -1.823 -6.388 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.459 -2.588 -7.942 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.844 -1.642 -8.451 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.237 -0.676 -7.492 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.528 0.247 -8.235 1.00 0.00 H new ATOM 351 N LEU A 27 -3.791 -1.188 -4.439 1.00 0.00 N ATOM 352 CA LEU A 27 -2.566 -1.803 -3.932 1.00 0.00 C ATOM 353 C LEU A 27 -2.171 -1.220 -2.582 1.00 0.00 C ATOM 354 O LEU A 27 -2.574 -0.111 -2.230 1.00 0.00 O ATOM 355 CB LEU A 27 -1.413 -1.652 -4.931 1.00 0.00 C ATOM 356 CG LEU A 27 -1.109 -0.222 -5.373 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.369 -0.066 -5.678 1.00 0.00 C ATOM 358 CD2 LEU A 27 -1.931 0.147 -6.596 1.00 0.00 C ATOM 0 H LEU A 27 -3.763 -0.170 -4.497 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.770 -2.866 -3.800 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.512 -2.076 -4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.642 -2.246 -5.816 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.375 0.450 -4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.570 0.958 -5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.951 -0.293 -4.785 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.650 -0.752 -6.477 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.700 1.169 -6.895 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.692 -0.533 -7.414 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.992 0.070 -6.358 1.00 0.00 H new ATOM 370 N CYS A 28 -1.399 -1.978 -1.823 1.00 0.00 N ATOM 371 CA CYS A 28 -0.967 -1.542 -0.511 1.00 0.00 C ATOM 372 C CYS A 28 0.472 -1.043 -0.529 1.00 0.00 C ATOM 373 O CYS A 28 1.287 -1.479 -1.341 1.00 0.00 O ATOM 374 CB CYS A 28 -1.115 -2.686 0.486 1.00 0.00 C ATOM 375 SG CYS A 28 -2.833 -3.240 0.718 1.00 0.00 S ATOM 0 H CYS A 28 -1.059 -2.900 -2.096 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.600 -0.708 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.513 -3.530 0.148 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.711 -2.371 1.448 1.00 0.00 H new ATOM 380 N ALA A 29 0.775 -0.134 0.382 1.00 0.00 N ATOM 381 CA ALA A 29 2.107 0.423 0.504 1.00 0.00 C ATOM 382 C ALA A 29 2.685 0.075 1.869 1.00 0.00 C ATOM 383 O ALA A 29 2.011 0.221 2.888 1.00 0.00 O ATOM 384 CB ALA A 29 2.071 1.929 0.307 1.00 0.00 C ATOM 0 H ALA A 29 0.105 0.237 1.056 1.00 0.00 H new ATOM 0 HA ALA A 29 2.745 -0.005 -0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.079 2.333 0.402 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.681 2.157 -0.685 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.427 2.380 1.063 1.00 0.00 H new ATOM 390 N LYS A 30 3.931 -0.380 1.886 1.00 0.00 N ATOM 391 CA LYS A 30 4.605 -0.744 3.123 1.00 0.00 C ATOM 392 C LYS A 30 5.080 0.521 3.811 1.00 0.00 C ATOM 393 O LYS A 30 6.203 0.977 3.586 1.00 0.00 O ATOM 394 CB LYS A 30 5.781 -1.683 2.827 1.00 0.00 C ATOM 395 CG LYS A 30 6.535 -2.176 4.057 1.00 0.00 C ATOM 396 CD LYS A 30 5.796 -3.301 4.769 1.00 0.00 C ATOM 397 CE LYS A 30 5.642 -4.533 3.884 1.00 0.00 C ATOM 398 NZ LYS A 30 6.953 -5.075 3.427 1.00 0.00 N ATOM 0 H LYS A 30 4.499 -0.506 1.048 1.00 0.00 H new ATOM 0 HA LYS A 30 3.916 -1.272 3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.407 -2.547 2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.483 -1.167 2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.524 -2.524 3.760 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.683 -1.346 4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.336 -3.572 5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.811 -2.950 5.076 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.105 -5.306 4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.035 -4.279 3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.951 -6.111 3.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.108 -4.815 2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.716 -4.677 4.012 1.00 0.00 H new ATOM 412 N ASN A 31 4.189 1.100 4.605 1.00 0.00 N ATOM 413 CA ASN A 31 4.457 2.345 5.308 1.00 0.00 C ATOM 414 C ASN A 31 4.818 3.422 4.286 1.00 0.00 C ATOM 415 O ASN A 31 5.735 4.217 4.478 1.00 0.00 O ATOM 416 CB ASN A 31 5.576 2.168 6.345 1.00 0.00 C ATOM 417 CG ASN A 31 5.490 3.172 7.484 1.00 0.00 C ATOM 418 OD1 ASN A 31 5.360 2.669 8.704 1.00 0.00 O flip ATOM 419 ND2 ASN A 31 5.538 4.381 7.280 1.00 0.00 N flip ATOM 0 H ASN A 31 3.259 0.718 4.779 1.00 0.00 H new ATOM 0 HA ASN A 31 3.564 2.650 5.854 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.530 1.158 6.753 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.542 2.269 5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 31 5.639 4.734 6.328 1.00 0.00 H new ATOM 0 HD22 ASN A 31 5.477 5.033 8.062 1.00 0.00 H new TER 426 ASN A 31