USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.797 USER MOD Single : A 12 ASN : amide:sc= -0.672 K(o=-0.67,f=-1.5) USER MOD Single : A 15 THR OG1 : rot 5:sc= 0.935 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.237 F(o=-2,f=-0.24) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.249 -8.336 -2.519 1.00 54.13 N ATOM 2 CA GLY A 1 -1.980 -7.190 -3.029 1.00 33.51 C ATOM 3 C GLY A 1 -1.478 -6.739 -4.386 1.00 21.01 C ATOM 4 O GLY A 1 -2.011 -7.144 -5.419 1.00 22.21 O ATOM 0 H1 GLY A 1 -1.630 -8.605 -1.590 1.00 54.13 H new ATOM 0 H2 GLY A 1 -1.350 -9.134 -3.179 1.00 54.13 H new ATOM 0 H3 GLY A 1 -0.243 -8.091 -2.423 1.00 54.13 H new ATOM 0 HA2 GLY A 1 -3.038 -7.441 -3.102 1.00 33.51 H new ATOM 0 HA3 GLY A 1 -1.896 -6.365 -2.321 1.00 33.51 H new ATOM 8 N SER A 2 -0.450 -5.896 -4.384 1.00 72.13 N ATOM 9 CA SER A 2 0.121 -5.385 -5.625 1.00 12.53 C ATOM 10 C SER A 2 1.590 -5.776 -5.749 1.00 21.35 C ATOM 11 O SER A 2 1.995 -6.413 -6.721 1.00 64.40 O ATOM 12 CB SER A 2 -0.020 -3.862 -5.686 1.00 22.31 C ATOM 13 OG SER A 2 -0.957 -3.476 -6.676 1.00 61.13 O ATOM 0 H SER A 2 0.004 -5.553 -3.538 1.00 72.13 H new ATOM 0 HA SER A 2 -0.426 -5.828 -6.457 1.00 12.53 H new ATOM 0 HB2 SER A 2 -0.337 -3.484 -4.714 1.00 22.31 H new ATOM 0 HB3 SER A 2 0.949 -3.412 -5.903 1.00 22.31 H new ATOM 0 HG SER A 2 -1.030 -2.499 -6.694 1.00 61.13 H new ATOM 19 N LYS A 3 2.384 -5.390 -4.756 1.00 24.53 N ATOM 20 CA LYS A 3 3.809 -5.701 -4.750 1.00 50.12 C ATOM 21 C LYS A 3 4.164 -6.606 -3.575 1.00 1.45 C ATOM 22 O LYS A 3 3.371 -6.778 -2.648 1.00 43.34 O ATOM 23 CB LYS A 3 4.632 -4.413 -4.683 1.00 44.21 C ATOM 24 CG LYS A 3 5.049 -3.886 -6.045 1.00 41.43 C ATOM 25 CD LYS A 3 5.783 -2.560 -5.930 1.00 30.14 C ATOM 26 CE LYS A 3 7.256 -2.706 -6.281 1.00 54.23 C ATOM 27 NZ LYS A 3 8.129 -1.964 -5.330 1.00 20.40 N ATOM 0 H LYS A 3 2.065 -4.861 -3.944 1.00 24.53 H new ATOM 0 HA LYS A 3 4.044 -6.228 -5.675 1.00 50.12 H new ATOM 0 HB2 LYS A 3 4.051 -3.647 -4.169 1.00 44.21 H new ATOM 0 HB3 LYS A 3 5.524 -4.593 -4.084 1.00 44.21 H new ATOM 0 HG2 LYS A 3 5.691 -4.616 -6.538 1.00 41.43 H new ATOM 0 HG3 LYS A 3 4.167 -3.761 -6.673 1.00 41.43 H new ATOM 0 HD2 LYS A 3 5.321 -1.828 -6.593 1.00 30.14 H new ATOM 0 HD3 LYS A 3 5.686 -2.176 -4.914 1.00 30.14 H new ATOM 0 HE2 LYS A 3 7.528 -3.762 -6.275 1.00 54.23 H new ATOM 0 HE3 LYS A 3 7.426 -2.338 -7.293 1.00 54.23 H new ATOM 0 HZ1 LYS A 3 9.125 -2.088 -5.603 1.00 20.40 H new ATOM 0 HZ2 LYS A 3 7.887 -0.953 -5.354 1.00 20.40 H new ATOM 0 HZ3 LYS A 3 7.986 -2.332 -4.368 1.00 20.40 H new ATOM 41 N LYS A 4 5.361 -7.181 -3.617 1.00 41.20 N ATOM 42 CA LYS A 4 5.823 -8.066 -2.554 1.00 44.25 C ATOM 43 C LYS A 4 7.125 -7.553 -1.947 1.00 63.13 C ATOM 44 O LYS A 4 8.215 -8.035 -2.257 1.00 70.31 O ATOM 45 CB LYS A 4 6.024 -9.484 -3.094 1.00 54.35 C ATOM 46 CG LYS A 4 6.787 -9.533 -4.407 1.00 11.52 C ATOM 47 CD LYS A 4 6.865 -10.948 -4.954 1.00 2.10 C ATOM 48 CE LYS A 4 8.269 -11.283 -5.434 1.00 20.11 C ATOM 49 NZ LYS A 4 8.368 -12.686 -5.922 1.00 71.43 N ATOM 0 H LYS A 4 6.029 -7.050 -4.376 1.00 41.20 H new ATOM 0 HA LYS A 4 5.061 -8.085 -1.774 1.00 44.25 H new ATOM 0 HB2 LYS A 4 6.559 -10.074 -2.350 1.00 54.35 H new ATOM 0 HB3 LYS A 4 5.050 -9.953 -3.232 1.00 54.35 H new ATOM 0 HG2 LYS A 4 6.299 -8.886 -5.137 1.00 11.52 H new ATOM 0 HG3 LYS A 4 7.794 -9.143 -4.258 1.00 11.52 H new ATOM 0 HD2 LYS A 4 6.565 -11.655 -4.181 1.00 2.10 H new ATOM 0 HD3 LYS A 4 6.161 -11.060 -5.779 1.00 2.10 H new ATOM 0 HE2 LYS A 4 8.552 -10.599 -6.234 1.00 20.11 H new ATOM 0 HE3 LYS A 4 8.977 -11.131 -4.620 1.00 20.11 H new ATOM 0 HZ1 LYS A 4 9.340 -12.875 -6.240 1.00 71.43 H new ATOM 0 HZ2 LYS A 4 8.123 -13.340 -5.151 1.00 71.43 H new ATOM 0 HZ3 LYS A 4 7.711 -12.825 -6.716 1.00 71.43 H new ATOM 63 N PRO A 5 7.012 -6.553 -1.060 1.00 63.25 N ATOM 64 CA PRO A 5 8.171 -5.955 -0.390 1.00 34.22 C ATOM 65 C PRO A 5 8.813 -6.905 0.615 1.00 33.14 C ATOM 66 O PRO A 5 9.737 -7.647 0.281 1.00 12.34 O ATOM 67 CB PRO A 5 7.577 -4.740 0.327 1.00 41.33 C ATOM 68 CG PRO A 5 6.143 -5.086 0.535 1.00 2.24 C ATOM 69 CD PRO A 5 5.745 -5.930 -0.644 1.00 0.33 C ATOM 0 HA PRO A 5 8.966 -5.706 -1.093 1.00 34.22 H new ATOM 0 HB2 PRO A 5 8.081 -4.555 1.276 1.00 41.33 H new ATOM 0 HB3 PRO A 5 7.683 -3.836 -0.272 1.00 41.33 H new ATOM 0 HG2 PRO A 5 6.005 -5.630 1.469 1.00 2.24 H new ATOM 0 HG3 PRO A 5 5.530 -4.187 0.596 1.00 2.24 H new ATOM 0 HD2 PRO A 5 5.000 -6.678 -0.370 1.00 0.33 H new ATOM 0 HD3 PRO A 5 5.312 -5.327 -1.442 1.00 0.33 H new ATOM 77 N VAL A 6 8.317 -6.878 1.848 1.00 32.15 N ATOM 78 CA VAL A 6 8.841 -7.738 2.902 1.00 23.24 C ATOM 79 C VAL A 6 7.768 -8.689 3.421 1.00 41.11 C ATOM 80 O VAL A 6 6.636 -8.294 3.701 1.00 4.55 O ATOM 81 CB VAL A 6 9.392 -6.911 4.080 1.00 75.52 C ATOM 82 CG1 VAL A 6 9.952 -7.826 5.159 1.00 54.32 C ATOM 83 CG2 VAL A 6 10.451 -5.934 3.595 1.00 64.14 C ATOM 0 H VAL A 6 7.553 -6.270 2.141 1.00 32.15 H new ATOM 0 HA VAL A 6 9.653 -8.317 2.463 1.00 23.24 H new ATOM 0 HB VAL A 6 8.573 -6.337 4.513 1.00 75.52 H new ATOM 0 HG11 VAL A 6 10.337 -7.224 5.983 1.00 54.32 H new ATOM 0 HG12 VAL A 6 9.162 -8.481 5.526 1.00 54.32 H new ATOM 0 HG13 VAL A 6 10.759 -8.429 4.742 1.00 54.32 H new ATOM 0 HG21 VAL A 6 10.829 -5.358 4.440 1.00 64.14 H new ATOM 0 HG22 VAL A 6 11.271 -6.485 3.135 1.00 64.14 H new ATOM 0 HG23 VAL A 6 10.013 -5.257 2.862 1.00 64.14 H new ATOM 93 N PRO A 7 8.129 -9.974 3.553 1.00 45.25 N ATOM 94 CA PRO A 7 7.212 -11.008 4.039 1.00 31.33 C ATOM 95 C PRO A 7 6.888 -10.846 5.521 1.00 43.35 C ATOM 96 O PRO A 7 6.678 -11.829 6.231 1.00 73.32 O ATOM 97 CB PRO A 7 7.984 -12.308 3.800 1.00 30.22 C ATOM 98 CG PRO A 7 9.418 -11.905 3.811 1.00 0.34 C ATOM 99 CD PRO A 7 9.462 -10.516 3.237 1.00 52.32 C ATOM 0 HA PRO A 7 6.248 -10.969 3.531 1.00 31.33 H new ATOM 0 HB2 PRO A 7 7.773 -13.042 4.578 1.00 30.22 H new ATOM 0 HB3 PRO A 7 7.708 -12.763 2.849 1.00 30.22 H new ATOM 0 HG2 PRO A 7 9.820 -11.922 4.824 1.00 0.34 H new ATOM 0 HG3 PRO A 7 10.021 -12.592 3.217 1.00 0.34 H new ATOM 0 HD2 PRO A 7 10.255 -9.920 3.688 1.00 52.32 H new ATOM 0 HD3 PRO A 7 9.646 -10.531 2.163 1.00 52.32 H new ATOM 107 N ILE A 8 6.850 -9.599 5.980 1.00 72.44 N ATOM 108 CA ILE A 8 6.550 -9.309 7.376 1.00 30.32 C ATOM 109 C ILE A 8 5.154 -9.795 7.751 1.00 20.12 C ATOM 110 O ILE A 8 4.386 -10.230 6.893 1.00 71.23 O ATOM 111 CB ILE A 8 6.653 -7.802 7.673 1.00 45.52 C ATOM 112 CG1 ILE A 8 6.064 -6.991 6.517 1.00 45.43 C ATOM 113 CG2 ILE A 8 8.102 -7.408 7.919 1.00 65.35 C ATOM 114 CD1 ILE A 8 4.679 -7.440 6.108 1.00 43.15 C ATOM 0 H ILE A 8 7.023 -8.774 5.405 1.00 72.44 H new ATOM 0 HA ILE A 8 7.290 -9.840 7.974 1.00 30.32 H new ATOM 0 HB ILE A 8 6.080 -7.584 8.574 1.00 45.52 H new ATOM 0 HG12 ILE A 8 6.027 -5.940 6.803 1.00 45.43 H new ATOM 0 HG13 ILE A 8 6.729 -7.064 5.657 1.00 45.43 H new ATOM 0 HG21 ILE A 8 8.158 -6.340 8.128 1.00 65.35 H new ATOM 0 HG22 ILE A 8 8.491 -7.965 8.771 1.00 65.35 H new ATOM 0 HG23 ILE A 8 8.696 -7.637 7.034 1.00 65.35 H new ATOM 0 HD11 ILE A 8 4.324 -6.821 5.284 1.00 43.15 H new ATOM 0 HD12 ILE A 8 4.713 -8.482 5.790 1.00 43.15 H new ATOM 0 HD13 ILE A 8 4.000 -7.341 6.955 1.00 43.15 H new ATOM 126 N ILE A 9 4.832 -9.716 9.038 1.00 71.11 N ATOM 127 CA ILE A 9 3.527 -10.145 9.526 1.00 61.01 C ATOM 128 C ILE A 9 2.539 -8.984 9.545 1.00 33.03 C ATOM 129 O ILE A 9 2.898 -7.855 9.881 1.00 74.02 O ATOM 130 CB ILE A 9 3.625 -10.745 10.941 1.00 73.11 C ATOM 131 CG1 ILE A 9 2.227 -10.996 11.510 1.00 53.22 C ATOM 132 CG2 ILE A 9 4.416 -9.821 11.855 1.00 64.45 C ATOM 133 CD1 ILE A 9 1.412 -11.979 10.699 1.00 53.22 C ATOM 0 H ILE A 9 5.457 -9.359 9.761 1.00 71.11 H new ATOM 0 HA ILE A 9 3.169 -10.912 8.839 1.00 61.01 H new ATOM 0 HB ILE A 9 4.149 -11.699 10.879 1.00 73.11 H new ATOM 0 HG12 ILE A 9 2.320 -11.368 12.530 1.00 53.22 H new ATOM 0 HG13 ILE A 9 1.690 -10.049 11.564 1.00 53.22 H new ATOM 0 HG21 ILE A 9 4.476 -10.259 12.851 1.00 64.45 H new ATOM 0 HG22 ILE A 9 5.421 -9.688 11.456 1.00 64.45 H new ATOM 0 HG23 ILE A 9 3.918 -8.853 11.914 1.00 64.45 H new ATOM 0 HD11 ILE A 9 0.433 -12.108 11.161 1.00 53.22 H new ATOM 0 HD12 ILE A 9 1.287 -11.599 9.685 1.00 53.22 H new ATOM 0 HD13 ILE A 9 1.927 -12.939 10.666 1.00 53.22 H new ATOM 145 N TYR A 10 1.292 -9.269 9.185 1.00 24.52 N ATOM 146 CA TYR A 10 0.251 -8.249 9.161 1.00 62.05 C ATOM 147 C TYR A 10 -1.027 -8.759 9.818 1.00 33.23 C ATOM 148 O TYR A 10 -1.483 -9.869 9.540 1.00 52.44 O ATOM 149 CB TYR A 10 -0.039 -7.821 7.721 1.00 45.11 C ATOM 150 CG TYR A 10 -1.074 -8.679 7.031 1.00 72.43 C ATOM 151 CD1 TYR A 10 -0.730 -9.906 6.476 1.00 50.14 C ATOM 152 CD2 TYR A 10 -2.396 -8.264 6.933 1.00 73.14 C ATOM 153 CE1 TYR A 10 -1.673 -10.694 5.843 1.00 4.53 C ATOM 154 CE2 TYR A 10 -3.346 -9.046 6.304 1.00 42.35 C ATOM 155 CZ TYR A 10 -2.979 -10.259 5.760 1.00 32.33 C ATOM 156 OH TYR A 10 -3.922 -11.040 5.132 1.00 62.24 O ATOM 0 H TYR A 10 0.978 -10.198 8.906 1.00 24.52 H new ATOM 0 HA TYR A 10 0.609 -7.388 9.725 1.00 62.05 H new ATOM 0 HB2 TYR A 10 -0.379 -6.785 7.720 1.00 45.11 H new ATOM 0 HB3 TYR A 10 0.888 -7.853 7.148 1.00 45.11 H new ATOM 0 HD1 TYR A 10 0.292 -10.250 6.540 1.00 50.14 H new ATOM 0 HD2 TYR A 10 -2.686 -7.314 7.356 1.00 73.14 H new ATOM 0 HE1 TYR A 10 -1.389 -11.644 5.416 1.00 4.53 H new ATOM 0 HE2 TYR A 10 -4.370 -8.709 6.239 1.00 42.35 H new ATOM 0 HH TYR A 10 -4.792 -10.590 5.161 1.00 62.24 H new ATOM 166 N CYS A 11 -1.602 -7.941 10.693 1.00 1.42 N ATOM 167 CA CYS A 11 -2.828 -8.306 11.392 1.00 20.11 C ATOM 168 C CYS A 11 -4.053 -7.758 10.665 1.00 64.42 C ATOM 169 O CYS A 11 -4.234 -6.546 10.560 1.00 72.31 O ATOM 170 CB CYS A 11 -2.797 -7.780 12.829 1.00 60.53 C ATOM 171 SG CYS A 11 -1.674 -8.698 13.932 1.00 53.41 S ATOM 0 H CYS A 11 -1.238 -7.020 10.935 1.00 1.42 H new ATOM 0 HA CYS A 11 -2.895 -9.394 11.411 1.00 20.11 H new ATOM 0 HB2 CYS A 11 -2.499 -6.732 12.815 1.00 60.53 H new ATOM 0 HB3 CYS A 11 -3.806 -7.819 13.241 1.00 60.53 H new ATOM 176 N ASN A 12 -4.890 -8.661 10.165 1.00 62.54 N ATOM 177 CA ASN A 12 -6.097 -8.269 9.447 1.00 73.42 C ATOM 178 C ASN A 12 -7.298 -8.222 10.387 1.00 21.11 C ATOM 179 O ASN A 12 -7.936 -9.242 10.647 1.00 30.31 O ATOM 180 CB ASN A 12 -6.372 -9.243 8.299 1.00 32.01 C ATOM 181 CG ASN A 12 -6.786 -8.533 7.025 1.00 43.43 C ATOM 182 OD1 ASN A 12 -6.253 -7.474 6.690 1.00 60.30 O ATOM 183 ND2 ASN A 12 -7.740 -9.113 6.307 1.00 73.00 N ATOM 0 H ASN A 12 -4.755 -9.669 10.244 1.00 62.54 H new ATOM 0 HA ASN A 12 -5.938 -7.271 9.038 1.00 73.42 H new ATOM 0 HB2 ASN A 12 -5.478 -9.836 8.107 1.00 32.01 H new ATOM 0 HB3 ASN A 12 -7.157 -9.938 8.596 1.00 32.01 H new ATOM 0 HD21 ASN A 12 -8.059 -8.681 5.440 1.00 73.00 H new ATOM 0 HD22 ASN A 12 -8.154 -9.990 6.622 1.00 73.00 H new ATOM 190 N ARG A 13 -7.600 -7.031 10.893 1.00 3.21 N ATOM 191 CA ARG A 13 -8.723 -6.850 11.805 1.00 60.33 C ATOM 192 C ARG A 13 -10.011 -7.395 11.195 1.00 53.35 C ATOM 193 O ARG A 13 -10.939 -7.770 11.911 1.00 21.44 O ATOM 194 CB ARG A 13 -8.895 -5.370 12.149 1.00 11.31 C ATOM 195 CG ARG A 13 -10.188 -4.768 11.623 1.00 32.53 C ATOM 196 CD ARG A 13 -10.301 -3.294 11.977 1.00 40.33 C ATOM 197 NE ARG A 13 -10.938 -3.089 13.275 1.00 62.20 N ATOM 198 CZ ARG A 13 -11.480 -1.937 13.654 1.00 23.34 C ATOM 199 NH1 ARG A 13 -11.462 -0.892 12.839 1.00 74.23 N ATOM 200 NH2 ARG A 13 -12.041 -1.829 14.852 1.00 61.21 N ATOM 0 H ARG A 13 -7.082 -6.177 10.687 1.00 3.21 H new ATOM 0 HA ARG A 13 -8.510 -7.405 12.719 1.00 60.33 H new ATOM 0 HB2 ARG A 13 -8.863 -5.252 13.232 1.00 11.31 H new ATOM 0 HB3 ARG A 13 -8.052 -4.811 11.742 1.00 11.31 H new ATOM 0 HG2 ARG A 13 -10.232 -4.888 10.540 1.00 32.53 H new ATOM 0 HG3 ARG A 13 -11.038 -5.309 12.039 1.00 32.53 H new ATOM 0 HD2 ARG A 13 -9.307 -2.846 11.986 1.00 40.33 H new ATOM 0 HD3 ARG A 13 -10.875 -2.779 11.206 1.00 40.33 H new ATOM 0 HE ARG A 13 -10.968 -3.873 13.926 1.00 62.20 H new ATOM 0 HH11 ARG A 13 -11.031 -0.971 11.918 1.00 74.23 H new ATOM 0 HH12 ARG A 13 -11.879 -0.009 13.133 1.00 74.23 H new ATOM 0 HH21 ARG A 13 -12.056 -2.631 15.482 1.00 61.21 H new ATOM 0 HH22 ARG A 13 -12.457 -0.944 15.142 1.00 61.21 H new ATOM 214 N ARG A 14 -10.061 -7.433 9.867 1.00 21.40 N ATOM 215 CA ARG A 14 -11.236 -7.930 9.161 1.00 44.15 C ATOM 216 C ARG A 14 -11.550 -9.365 9.571 1.00 74.50 C ATOM 217 O ARG A 14 -12.707 -9.717 9.805 1.00 13.11 O ATOM 218 CB ARG A 14 -11.016 -7.857 7.648 1.00 12.03 C ATOM 219 CG ARG A 14 -11.156 -6.454 7.080 1.00 63.34 C ATOM 220 CD ARG A 14 -9.995 -6.108 6.159 1.00 35.44 C ATOM 221 NE ARG A 14 -10.143 -6.718 4.840 1.00 4.14 N ATOM 222 CZ ARG A 14 -10.993 -6.279 3.919 1.00 31.40 C ATOM 223 NH1 ARG A 14 -11.768 -5.234 4.172 1.00 52.25 N ATOM 224 NH2 ARG A 14 -11.069 -6.887 2.742 1.00 72.02 N ATOM 0 H ARG A 14 -9.302 -7.126 9.259 1.00 21.40 H new ATOM 0 HA ARG A 14 -12.084 -7.300 9.429 1.00 44.15 H new ATOM 0 HB2 ARG A 14 -10.021 -8.237 7.415 1.00 12.03 H new ATOM 0 HB3 ARG A 14 -11.732 -8.513 7.153 1.00 12.03 H new ATOM 0 HG2 ARG A 14 -12.094 -6.374 6.531 1.00 63.34 H new ATOM 0 HG3 ARG A 14 -11.202 -5.733 7.896 1.00 63.34 H new ATOM 0 HD2 ARG A 14 -9.927 -5.025 6.052 1.00 35.44 H new ATOM 0 HD3 ARG A 14 -9.061 -6.443 6.611 1.00 35.44 H new ATOM 0 HE ARG A 14 -9.562 -7.525 4.614 1.00 4.14 H new ATOM 0 HH11 ARG A 14 -11.712 -4.765 5.076 1.00 52.25 H new ATOM 0 HH12 ARG A 14 -12.420 -4.899 3.463 1.00 52.25 H new ATOM 0 HH21 ARG A 14 -10.474 -7.692 2.544 1.00 72.02 H new ATOM 0 HH22 ARG A 14 -11.722 -6.550 2.035 1.00 72.02 H new ATOM 238 N THR A 15 -10.513 -10.192 9.656 1.00 61.40 N ATOM 239 CA THR A 15 -10.678 -11.590 10.036 1.00 13.41 C ATOM 240 C THR A 15 -10.072 -11.862 11.408 1.00 45.23 C ATOM 241 O THR A 15 -9.967 -13.011 11.834 1.00 34.03 O ATOM 242 CB THR A 15 -10.031 -12.533 9.005 1.00 40.14 C ATOM 243 OG1 THR A 15 -9.946 -13.859 9.539 1.00 41.32 O ATOM 244 CG2 THR A 15 -8.642 -12.045 8.622 1.00 41.21 C ATOM 0 H THR A 15 -9.549 -9.918 9.467 1.00 61.40 H new ATOM 0 HA THR A 15 -11.750 -11.783 10.071 1.00 13.41 H new ATOM 0 HB THR A 15 -10.655 -12.541 8.111 1.00 40.14 H new ATOM 0 HG1 THR A 15 -10.395 -13.890 10.410 1.00 41.32 H new ATOM 0 HG21 THR A 15 -8.205 -12.727 7.893 1.00 41.21 H new ATOM 0 HG22 THR A 15 -8.714 -11.047 8.189 1.00 41.21 H new ATOM 0 HG23 THR A 15 -8.011 -12.010 9.510 1.00 41.21 H new ATOM 252 N GLY A 16 -9.672 -10.796 12.095 1.00 34.15 N ATOM 253 CA GLY A 16 -9.081 -10.942 13.413 1.00 72.03 C ATOM 254 C GLY A 16 -7.985 -11.988 13.443 1.00 23.15 C ATOM 255 O GLY A 16 -7.959 -12.846 14.326 1.00 20.20 O ATOM 0 H GLY A 16 -9.747 -9.835 11.763 1.00 34.15 H new ATOM 0 HA2 GLY A 16 -8.673 -9.983 13.733 1.00 72.03 H new ATOM 0 HA3 GLY A 16 -9.858 -11.213 14.128 1.00 72.03 H new ATOM 259 N LYS A 17 -7.076 -11.919 12.476 1.00 33.32 N ATOM 260 CA LYS A 17 -5.972 -12.868 12.394 1.00 3.45 C ATOM 261 C LYS A 17 -4.792 -12.265 11.639 1.00 41.34 C ATOM 262 O LYS A 17 -4.971 -11.588 10.625 1.00 22.52 O ATOM 263 CB LYS A 17 -6.428 -14.156 11.705 1.00 11.53 C ATOM 264 CG LYS A 17 -7.345 -15.012 12.562 1.00 43.22 C ATOM 265 CD LYS A 17 -7.663 -16.336 11.887 1.00 2.50 C ATOM 266 CE LYS A 17 -6.652 -17.409 12.260 1.00 4.44 C ATOM 267 NZ LYS A 17 -7.232 -18.776 12.162 1.00 34.32 N ATOM 0 H LYS A 17 -7.082 -11.215 11.738 1.00 33.32 H new ATOM 0 HA LYS A 17 -5.651 -13.101 13.409 1.00 3.45 H new ATOM 0 HB2 LYS A 17 -6.944 -13.900 10.779 1.00 11.53 H new ATOM 0 HB3 LYS A 17 -5.551 -14.741 11.430 1.00 11.53 H new ATOM 0 HG2 LYS A 17 -6.874 -15.198 13.527 1.00 43.22 H new ATOM 0 HG3 LYS A 17 -8.271 -14.471 12.759 1.00 43.22 H new ATOM 0 HD2 LYS A 17 -8.663 -16.661 12.174 1.00 2.50 H new ATOM 0 HD3 LYS A 17 -7.670 -16.202 10.805 1.00 2.50 H new ATOM 0 HE2 LYS A 17 -5.785 -17.335 11.604 1.00 4.44 H new ATOM 0 HE3 LYS A 17 -6.298 -17.237 13.276 1.00 4.44 H new ATOM 0 HZ1 LYS A 17 -6.511 -19.478 12.424 1.00 34.32 H new ATOM 0 HZ2 LYS A 17 -8.044 -18.856 12.807 1.00 34.32 H new ATOM 0 HZ3 LYS A 17 -7.547 -18.951 11.186 1.00 34.32 H new ATOM 281 N CYS A 18 -3.586 -12.515 12.137 1.00 63.11 N ATOM 282 CA CYS A 18 -2.376 -11.998 11.509 1.00 60.34 C ATOM 283 C CYS A 18 -1.757 -13.040 10.581 1.00 53.12 C ATOM 284 O CYS A 18 -1.625 -14.208 10.944 1.00 34.23 O ATOM 285 CB CYS A 18 -1.361 -11.582 12.575 1.00 44.34 C ATOM 286 SG CYS A 18 -2.074 -10.612 13.942 1.00 43.43 S ATOM 0 H CYS A 18 -3.420 -13.073 12.975 1.00 63.11 H new ATOM 0 HA CYS A 18 -2.649 -11.125 10.916 1.00 60.34 H new ATOM 0 HB2 CYS A 18 -0.893 -12.477 12.984 1.00 44.34 H new ATOM 0 HB3 CYS A 18 -0.572 -10.997 12.102 1.00 44.34 H new ATOM 291 N GLN A 19 -1.380 -12.607 9.382 1.00 32.01 N ATOM 292 CA GLN A 19 -0.776 -13.502 8.402 1.00 31.24 C ATOM 293 C GLN A 19 0.424 -12.843 7.730 1.00 20.43 C ATOM 294 O GLN A 19 0.796 -11.719 8.067 1.00 62.15 O ATOM 295 CB GLN A 19 -1.807 -13.908 7.348 1.00 62.53 C ATOM 296 CG GLN A 19 -3.067 -13.059 7.369 1.00 0.44 C ATOM 297 CD GLN A 19 -4.204 -13.720 8.123 1.00 72.14 C ATOM 298 OE1 GLN A 19 -3.863 -14.535 9.114 1.00 42.51 O flip ATOM 299 NE2 GLN A 19 -5.377 -13.502 7.817 1.00 0.00 N flip ATOM 0 H GLN A 19 -1.482 -11.643 9.066 1.00 32.01 H new ATOM 0 HA GLN A 19 -0.431 -14.394 8.925 1.00 31.24 H new ATOM 0 HB2 GLN A 19 -1.350 -13.841 6.361 1.00 62.53 H new ATOM 0 HB3 GLN A 19 -2.080 -14.952 7.502 1.00 62.53 H new ATOM 0 HG2 GLN A 19 -2.844 -12.096 7.828 1.00 0.44 H new ATOM 0 HG3 GLN A 19 -3.383 -12.859 6.345 1.00 0.44 H new ATOM 0 HE21 GLN A 19 -5.594 -12.868 7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.131 -13.955 8.333 1.00 0.00 H new ATOM 308 N ARG A 20 1.026 -13.551 6.780 1.00 53.24 N ATOM 309 CA ARG A 20 2.185 -13.035 6.061 1.00 30.15 C ATOM 310 C ARG A 20 1.837 -12.746 4.604 1.00 2.12 C ATOM 311 O ARG A 20 1.382 -13.629 3.878 1.00 41.34 O ATOM 312 CB ARG A 20 3.341 -14.034 6.132 1.00 24.05 C ATOM 313 CG ARG A 20 3.703 -14.447 7.550 1.00 61.33 C ATOM 314 CD ARG A 20 3.237 -15.863 7.853 1.00 4.22 C ATOM 315 NE ARG A 20 2.566 -15.952 9.147 1.00 20.51 N ATOM 316 CZ ARG A 20 3.191 -15.812 10.311 1.00 41.43 C ATOM 317 NH1 ARG A 20 4.495 -15.575 10.342 1.00 23.20 N ATOM 318 NH2 ARG A 20 2.511 -15.907 11.446 1.00 2.52 N ATOM 0 H ARG A 20 0.731 -14.483 6.490 1.00 53.24 H new ATOM 0 HA ARG A 20 2.490 -12.102 6.535 1.00 30.15 H new ATOM 0 HB2 ARG A 20 3.077 -14.923 5.560 1.00 24.05 H new ATOM 0 HB3 ARG A 20 4.218 -13.597 5.655 1.00 24.05 H new ATOM 0 HG2 ARG A 20 4.783 -14.381 7.685 1.00 61.33 H new ATOM 0 HG3 ARG A 20 3.250 -13.754 8.259 1.00 61.33 H new ATOM 0 HD2 ARG A 20 2.558 -16.197 7.069 1.00 4.22 H new ATOM 0 HD3 ARG A 20 4.094 -16.537 7.841 1.00 4.22 H new ATOM 0 HE ARG A 20 1.562 -16.132 9.158 1.00 20.51 H new ATOM 0 HH11 ARG A 20 5.021 -15.500 9.471 1.00 23.20 H new ATOM 0 HH12 ARG A 20 4.973 -15.468 11.237 1.00 23.20 H new ATOM 0 HH21 ARG A 20 1.507 -16.088 11.426 1.00 2.52 H new ATOM 0 HH22 ARG A 20 2.992 -15.799 12.339 1.00 2.52 H new ATOM 332 N MET A 21 2.054 -11.504 4.185 1.00 45.33 N ATOM 333 CA MET A 21 1.765 -11.099 2.814 1.00 14.41 C ATOM 334 C MET A 21 3.046 -10.724 2.075 1.00 34.04 C ATOM 335 O MET A 21 3.049 -9.824 1.235 1.00 41.03 O ATOM 336 CB MET A 21 0.792 -9.918 2.803 1.00 10.24 C ATOM 337 CG MET A 21 1.124 -8.848 3.831 1.00 42.45 C ATOM 338 SD MET A 21 -0.096 -7.520 3.870 1.00 23.42 S ATOM 339 CE MET A 21 0.951 -6.090 3.613 1.00 64.23 C ATOM 0 H MET A 21 2.429 -10.761 4.775 1.00 45.33 H new ATOM 0 HA MET A 21 1.306 -11.944 2.302 1.00 14.41 H new ATOM 0 HB2 MET A 21 0.790 -9.468 1.810 1.00 10.24 H new ATOM 0 HB3 MET A 21 -0.217 -10.287 2.988 1.00 10.24 H new ATOM 0 HG2 MET A 21 1.189 -9.306 4.818 1.00 42.45 H new ATOM 0 HG3 MET A 21 2.105 -8.428 3.609 1.00 42.45 H new ATOM 0 HE1 MET A 21 0.340 -5.187 3.612 1.00 64.23 H new ATOM 0 HE2 MET A 21 1.687 -6.029 4.415 1.00 64.23 H new ATOM 0 HE3 MET A 21 1.464 -6.182 2.656 1.00 64.23 H new TER 349 MET A 21