USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 5 TYR OH : rot 180:sc= -1.02 USER MOD Single : A 7 THR OG1 : rot 180:sc= -2.33 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.36) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.994 2.051 7.872 1.00 0.00 N ATOM 14 CA VAL A 2 -11.249 0.807 7.711 1.00 0.00 C ATOM 15 C VAL A 2 -10.118 0.971 6.706 1.00 0.00 C ATOM 16 O VAL A 2 -10.026 1.984 6.012 1.00 0.00 O ATOM 17 CB VAL A 2 -12.153 -0.358 7.253 1.00 0.00 C ATOM 18 CG1 VAL A 2 -11.659 -1.674 7.834 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.605 -0.111 7.643 1.00 0.00 C ATOM 0 HA VAL A 2 -10.840 0.568 8.693 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.103 -0.418 6.166 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.307 -2.485 7.501 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.640 -1.862 7.495 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.675 -1.620 8.923 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.219 -0.947 7.308 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.680 -0.017 8.726 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.956 0.808 7.174 1.00 0.00 H new ATOM 29 N CYS A 3 -9.261 -0.037 6.638 1.00 0.00 N ATOM 30 CA CYS A 3 -8.126 -0.023 5.723 1.00 0.00 C ATOM 31 C CYS A 3 -8.589 -0.132 4.275 1.00 0.00 C ATOM 32 O CYS A 3 -9.296 -1.071 3.908 1.00 0.00 O ATOM 33 CB CYS A 3 -7.172 -1.171 6.054 1.00 0.00 C ATOM 34 SG CYS A 3 -5.737 -1.303 4.937 1.00 0.00 S ATOM 0 H CYS A 3 -9.330 -0.880 7.208 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.603 0.926 5.844 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.812 -1.045 7.075 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.727 -2.109 6.025 1.00 0.00 H new ATOM 39 N VAL A 4 -8.181 0.831 3.455 1.00 0.00 N ATOM 40 CA VAL A 4 -8.549 0.840 2.046 1.00 0.00 C ATOM 41 C VAL A 4 -7.357 0.467 1.172 1.00 0.00 C ATOM 42 O VAL A 4 -6.318 1.127 1.206 1.00 0.00 O ATOM 43 CB VAL A 4 -9.082 2.218 1.610 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.734 2.129 0.239 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.061 2.764 2.639 1.00 0.00 C ATOM 0 H VAL A 4 -7.595 1.615 3.743 1.00 0.00 H new ATOM 0 HA VAL A 4 -9.340 0.101 1.918 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.240 2.907 1.543 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.104 3.112 -0.052 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -9.001 1.787 -0.491 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.565 1.425 0.276 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.426 3.738 2.313 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.901 2.077 2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.558 2.868 3.600 1.00 0.00 H new ATOM 55 N TYR A 5 -7.511 -0.600 0.397 1.00 0.00 N ATOM 56 CA TYR A 5 -6.447 -1.071 -0.481 1.00 0.00 C ATOM 57 C TYR A 5 -6.068 -0.016 -1.516 1.00 0.00 C ATOM 58 O TYR A 5 -4.887 0.234 -1.756 1.00 0.00 O ATOM 59 CB TYR A 5 -6.878 -2.354 -1.186 1.00 0.00 C ATOM 60 CG TYR A 5 -5.732 -3.284 -1.513 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.944 -3.828 -0.506 1.00 0.00 C ATOM 62 CD2 TYR A 5 -5.439 -3.619 -2.829 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.895 -4.679 -0.803 1.00 0.00 C ATOM 64 CE2 TYR A 5 -4.393 -4.469 -3.133 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.624 -4.996 -2.117 1.00 0.00 C ATOM 66 OH TYR A 5 -2.582 -5.843 -2.416 1.00 0.00 O ATOM 0 H TYR A 5 -8.365 -1.157 0.359 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.571 -1.270 0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.593 -2.882 -0.555 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.397 -2.094 -2.108 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.154 -3.582 0.525 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.039 -3.208 -3.628 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.291 -5.093 -0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.179 -4.719 -4.161 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.527 -5.964 -3.387 1.00 0.00 H new ATOM 76 N ARG A 6 -7.074 0.590 -2.136 1.00 0.00 N ATOM 77 CA ARG A 6 -6.846 1.605 -3.155 1.00 0.00 C ATOM 78 C ARG A 6 -6.232 2.872 -2.565 1.00 0.00 C ATOM 79 O ARG A 6 -5.373 3.502 -3.185 1.00 0.00 O ATOM 80 CB ARG A 6 -8.156 1.944 -3.860 1.00 0.00 C ATOM 81 CG ARG A 6 -7.987 2.277 -5.333 1.00 0.00 C ATOM 82 CD ARG A 6 -9.326 2.541 -6.002 1.00 0.00 C ATOM 83 NE ARG A 6 -9.614 3.969 -6.108 1.00 0.00 N ATOM 84 CZ ARG A 6 -10.518 4.483 -6.939 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.223 3.691 -7.737 1.00 0.00 N ATOM 86 NH2 ARG A 6 -10.717 5.794 -6.972 1.00 0.00 N ATOM 0 H ARG A 6 -8.058 0.395 -1.949 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.138 1.195 -3.876 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.840 1.101 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.621 2.791 -3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.348 3.154 -5.438 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.483 1.453 -5.838 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.328 2.096 -6.997 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.118 2.053 -5.433 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.092 4.610 -5.510 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.074 2.682 -7.716 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.914 4.091 -8.371 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.178 6.407 -6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.409 6.189 -7.608 1.00 0.00 H new ATOM 100 N THR A 7 -6.668 3.242 -1.364 1.00 0.00 N ATOM 101 CA THR A 7 -6.153 4.434 -0.706 1.00 0.00 C ATOM 102 C THR A 7 -4.741 4.187 -0.209 1.00 0.00 C ATOM 103 O THR A 7 -3.860 5.032 -0.358 1.00 0.00 O ATOM 104 CB THR A 7 -7.057 4.837 0.460 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.419 4.620 0.137 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.906 6.289 0.859 1.00 0.00 C ATOM 0 H THR A 7 -7.374 2.735 -0.830 1.00 0.00 H new ATOM 0 HA THR A 7 -6.137 5.249 -1.430 1.00 0.00 H new ATOM 0 HB THR A 7 -6.745 4.212 1.297 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.981 4.882 0.896 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.575 6.509 1.691 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.876 6.478 1.161 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.158 6.927 0.012 1.00 0.00 H new ATOM 114 N CYS A 8 -4.532 3.014 0.370 1.00 0.00 N ATOM 115 CA CYS A 8 -3.218 2.646 0.880 1.00 0.00 C ATOM 116 C CYS A 8 -2.258 2.392 -0.274 1.00 0.00 C ATOM 117 O CYS A 8 -1.079 2.740 -0.206 1.00 0.00 O ATOM 118 CB CYS A 8 -3.308 1.405 1.770 1.00 0.00 C ATOM 119 SG CYS A 8 -1.806 1.096 2.757 1.00 0.00 S ATOM 0 H CYS A 8 -5.252 2.303 0.499 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.841 3.474 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.158 1.513 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.506 0.534 1.145 1.00 0.00 H new ATOM 124 N ASP A 9 -2.774 1.785 -1.337 1.00 0.00 N ATOM 125 CA ASP A 9 -1.969 1.484 -2.511 1.00 0.00 C ATOM 126 C ASP A 9 -1.490 2.764 -3.187 1.00 0.00 C ATOM 127 O ASP A 9 -0.315 2.890 -3.525 1.00 0.00 O ATOM 128 CB ASP A 9 -2.772 0.640 -3.503 1.00 0.00 C ATOM 129 CG ASP A 9 -1.954 0.235 -4.714 1.00 0.00 C ATOM 130 OD1 ASP A 9 -1.167 -0.728 -4.604 1.00 0.00 O ATOM 131 OD2 ASP A 9 -2.101 0.882 -5.772 1.00 0.00 O ATOM 0 H ASP A 9 -3.748 1.492 -1.408 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.096 0.919 -2.186 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.139 -0.255 -3.000 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.646 1.203 -3.830 1.00 0.00 H new ATOM 136 N LYS A 10 -2.408 3.706 -3.389 1.00 0.00 N ATOM 137 CA LYS A 10 -2.076 4.972 -4.036 1.00 0.00 C ATOM 138 C LYS A 10 -1.165 5.833 -3.160 1.00 0.00 C ATOM 139 O LYS A 10 -0.106 6.285 -3.602 1.00 0.00 O ATOM 140 CB LYS A 10 -3.350 5.742 -4.378 1.00 0.00 C ATOM 141 CG LYS A 10 -3.550 5.955 -5.870 1.00 0.00 C ATOM 142 CD LYS A 10 -5.015 5.837 -6.258 1.00 0.00 C ATOM 143 CE LYS A 10 -5.329 6.652 -7.503 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.538 8.092 -7.187 1.00 0.00 N ATOM 0 H LYS A 10 -3.386 3.617 -3.114 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.536 4.740 -4.954 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.209 5.203 -3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.323 6.712 -3.881 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.176 6.939 -6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.965 5.221 -6.425 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.262 4.790 -6.435 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.640 6.177 -5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.512 6.552 -8.218 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.223 6.252 -7.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.750 8.612 -8.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.334 8.190 -6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.677 8.481 -6.753 1.00 0.00 H new ATOM 158 N ASP A 11 -1.580 6.059 -1.920 1.00 0.00 N ATOM 159 CA ASP A 11 -0.801 6.865 -0.992 1.00 0.00 C ATOM 160 C ASP A 11 0.587 6.275 -0.798 1.00 0.00 C ATOM 161 O ASP A 11 1.576 6.999 -0.690 1.00 0.00 O ATOM 162 CB ASP A 11 -1.520 6.941 0.348 1.00 0.00 C ATOM 163 CG ASP A 11 -1.525 8.342 0.928 1.00 0.00 C ATOM 164 OD1 ASP A 11 -2.187 9.224 0.343 1.00 0.00 O ATOM 165 OD2 ASP A 11 -0.867 8.556 1.968 1.00 0.00 O ATOM 0 H ASP A 11 -2.452 5.695 -1.535 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.695 7.867 -1.408 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.548 6.599 0.225 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.040 6.262 1.053 1.00 0.00 H new ATOM 170 N CYS A 12 0.646 4.953 -0.738 1.00 0.00 N ATOM 171 CA CYS A 12 1.908 4.252 -0.538 1.00 0.00 C ATOM 172 C CYS A 12 2.750 4.207 -1.814 1.00 0.00 C ATOM 173 O CYS A 12 3.959 4.438 -1.769 1.00 0.00 O ATOM 174 CB CYS A 12 1.650 2.832 -0.036 1.00 0.00 C ATOM 175 SG CYS A 12 3.122 2.011 0.651 1.00 0.00 S ATOM 0 H CYS A 12 -0.166 4.342 -0.825 1.00 0.00 H new ATOM 0 HA CYS A 12 2.472 4.808 0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.874 2.863 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.262 2.231 -0.859 1.00 0.00 H new ATOM 180 N LYS A 13 2.122 3.904 -2.950 1.00 0.00 N ATOM 181 CA LYS A 13 2.852 3.828 -4.211 1.00 0.00 C ATOM 182 C LYS A 13 3.461 5.178 -4.567 1.00 0.00 C ATOM 183 O LYS A 13 4.535 5.244 -5.165 1.00 0.00 O ATOM 184 CB LYS A 13 1.943 3.339 -5.343 1.00 0.00 C ATOM 185 CG LYS A 13 0.764 4.253 -5.627 1.00 0.00 C ATOM 186 CD LYS A 13 1.182 5.483 -6.416 1.00 0.00 C ATOM 187 CE LYS A 13 0.331 5.670 -7.663 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.143 7.074 -7.806 1.00 0.00 N ATOM 0 H LYS A 13 1.123 3.710 -3.022 1.00 0.00 H new ATOM 0 HA LYS A 13 3.660 3.107 -4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.536 3.235 -6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.568 2.347 -5.091 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.004 3.704 -6.184 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.308 4.562 -4.686 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.099 6.367 -5.783 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.230 5.393 -6.701 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.910 5.391 -8.543 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.527 5.000 -7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.719 7.160 -8.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.717 7.333 -6.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.676 7.712 -7.872 1.00 0.00 H new ATOM 202 N ARG A 14 2.775 6.253 -4.193 1.00 0.00 N ATOM 203 CA ARG A 14 3.265 7.597 -4.475 1.00 0.00 C ATOM 204 C ARG A 14 4.521 7.910 -3.659 1.00 0.00 C ATOM 205 O ARG A 14 5.206 8.899 -3.918 1.00 0.00 O ATOM 206 CB ARG A 14 2.176 8.636 -4.187 1.00 0.00 C ATOM 207 CG ARG A 14 1.869 8.812 -2.708 1.00 0.00 C ATOM 208 CD ARG A 14 1.835 10.281 -2.316 1.00 0.00 C ATOM 209 NE ARG A 14 0.959 11.061 -3.187 1.00 0.00 N ATOM 210 CZ ARG A 14 -0.365 11.105 -3.059 1.00 0.00 C ATOM 211 NH1 ARG A 14 -0.971 10.414 -2.101 1.00 0.00 N ATOM 212 NH2 ARG A 14 -1.087 11.841 -3.893 1.00 0.00 N ATOM 0 H ARG A 14 1.884 6.221 -3.697 1.00 0.00 H new ATOM 0 HA ARG A 14 3.526 7.642 -5.532 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.485 9.596 -4.601 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.263 8.344 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.909 8.351 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.622 8.294 -2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.495 10.373 -1.284 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.844 10.690 -2.357 1.00 0.00 H new ATOM 0 HE ARG A 14 1.387 11.604 -3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.421 9.845 -1.457 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.986 10.452 -2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.628 12.373 -4.632 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.102 11.875 -3.795 1.00 0.00 H new ATOM 226 N ARG A 15 4.821 7.061 -2.675 1.00 0.00 N ATOM 227 CA ARG A 15 5.995 7.256 -1.832 1.00 0.00 C ATOM 228 C ARG A 15 7.209 6.516 -2.392 1.00 0.00 C ATOM 229 O ARG A 15 8.185 6.280 -1.679 1.00 0.00 O ATOM 230 CB ARG A 15 5.710 6.779 -0.407 1.00 0.00 C ATOM 231 CG ARG A 15 4.509 7.457 0.233 1.00 0.00 C ATOM 232 CD ARG A 15 4.729 7.692 1.719 1.00 0.00 C ATOM 233 NE ARG A 15 4.020 8.877 2.197 1.00 0.00 N ATOM 234 CZ ARG A 15 4.460 10.122 2.032 1.00 0.00 C ATOM 235 NH1 ARG A 15 5.605 10.351 1.400 1.00 0.00 N ATOM 236 NH2 ARG A 15 3.753 11.142 2.498 1.00 0.00 N ATOM 0 H ARG A 15 4.268 6.236 -2.445 1.00 0.00 H new ATOM 0 HA ARG A 15 6.221 8.322 -1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.545 5.702 -0.420 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.590 6.959 0.210 1.00 0.00 H new ATOM 0 HG2 ARG A 15 4.320 8.409 -0.263 1.00 0.00 H new ATOM 0 HG3 ARG A 15 3.622 6.841 0.088 1.00 0.00 H new ATOM 0 HD2 ARG A 15 4.393 6.819 2.278 1.00 0.00 H new ATOM 0 HD3 ARG A 15 5.795 7.804 1.914 1.00 0.00 H new ATOM 0 HE ARG A 15 3.135 8.742 2.686 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.153 9.570 1.038 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.937 11.308 1.277 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.872 10.972 2.983 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.090 12.096 2.372 1.00 0.00 H new ATOM 250 N GLY A 16 7.148 6.155 -3.672 1.00 0.00 N ATOM 251 CA GLY A 16 8.250 5.455 -4.297 1.00 0.00 C ATOM 252 C GLY A 16 8.332 3.996 -3.889 1.00 0.00 C ATOM 253 O GLY A 16 9.394 3.516 -3.491 1.00 0.00 O ATOM 0 H GLY A 16 6.353 6.337 -4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.146 5.519 -5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.184 5.953 -4.037 1.00 0.00 H new ATOM 257 N TYR A 17 7.213 3.287 -3.993 1.00 0.00 N ATOM 258 CA TYR A 17 7.169 1.872 -3.638 1.00 0.00 C ATOM 259 C TYR A 17 6.824 1.021 -4.856 1.00 0.00 C ATOM 260 O TYR A 17 6.264 1.518 -5.833 1.00 0.00 O ATOM 261 CB TYR A 17 6.150 1.628 -2.522 1.00 0.00 C ATOM 262 CG TYR A 17 6.614 2.106 -1.164 1.00 0.00 C ATOM 263 CD1 TYR A 17 6.635 3.459 -0.851 1.00 0.00 C ATOM 264 CD2 TYR A 17 7.032 1.202 -0.195 1.00 0.00 C ATOM 265 CE1 TYR A 17 7.058 3.898 0.389 1.00 0.00 C ATOM 266 CE2 TYR A 17 7.456 1.633 1.047 1.00 0.00 C ATOM 267 CZ TYR A 17 7.468 2.981 1.334 1.00 0.00 C ATOM 268 OH TYR A 17 7.890 3.414 2.570 1.00 0.00 O ATOM 0 H TYR A 17 6.325 3.668 -4.320 1.00 0.00 H new ATOM 0 HA TYR A 17 8.157 1.583 -3.279 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.217 2.132 -2.776 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.932 0.562 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.315 4.180 -1.589 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.025 0.145 -0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.068 4.954 0.617 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.777 0.917 1.790 1.00 0.00 H new ATOM 0 HH TYR A 17 8.143 2.642 3.118 1.00 0.00 H new ATOM 278 N ARG A 18 7.165 -0.262 -4.793 1.00 0.00 N ATOM 279 CA ARG A 18 6.893 -1.177 -5.895 1.00 0.00 C ATOM 280 C ARG A 18 5.556 -1.885 -5.699 1.00 0.00 C ATOM 281 O ARG A 18 4.696 -1.860 -6.580 1.00 0.00 O ATOM 282 CB ARG A 18 8.018 -2.207 -6.022 1.00 0.00 C ATOM 283 CG ARG A 18 8.632 -2.267 -7.412 1.00 0.00 C ATOM 284 CD ARG A 18 8.663 -3.689 -7.950 1.00 0.00 C ATOM 285 NE ARG A 18 7.341 -4.141 -8.377 1.00 0.00 N ATOM 286 CZ ARG A 18 7.138 -5.173 -9.192 1.00 0.00 C ATOM 287 NH1 ARG A 18 8.166 -5.863 -9.670 1.00 0.00 N ATOM 288 NH2 ARG A 18 5.903 -5.517 -9.530 1.00 0.00 N ATOM 0 H ARG A 18 7.629 -0.691 -3.992 1.00 0.00 H new ATOM 0 HA ARG A 18 6.841 -0.593 -6.814 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.799 -1.972 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.629 -3.192 -5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.061 -1.633 -8.090 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.646 -1.867 -7.380 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.354 -3.743 -8.791 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.044 -4.360 -7.180 1.00 0.00 H new ATOM 0 HE ARG A 18 6.526 -3.636 -8.030 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.118 -5.603 -9.413 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.004 -6.653 -10.294 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.109 -4.991 -9.165 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.747 -6.308 -10.155 1.00 0.00 H new ATOM 302 N SER A 19 5.386 -2.515 -4.541 1.00 0.00 N ATOM 303 CA SER A 19 4.149 -3.226 -4.240 1.00 0.00 C ATOM 304 C SER A 19 4.027 -3.504 -2.747 1.00 0.00 C ATOM 305 O SER A 19 5.028 -3.655 -2.050 1.00 0.00 O ATOM 306 CB SER A 19 4.085 -4.539 -5.018 1.00 0.00 C ATOM 307 OG SER A 19 2.759 -5.037 -5.071 1.00 0.00 O ATOM 0 H SER A 19 6.085 -2.548 -3.799 1.00 0.00 H new ATOM 0 HA SER A 19 3.317 -2.591 -4.543 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.459 -4.384 -6.030 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.735 -5.276 -4.547 1.00 0.00 H new ATOM 0 HG SER A 19 2.745 -5.877 -5.576 1.00 0.00 H new ATOM 313 N GLY A 20 2.792 -3.570 -2.265 1.00 0.00 N ATOM 314 CA GLY A 20 2.559 -3.829 -0.857 1.00 0.00 C ATOM 315 C GLY A 20 1.233 -4.515 -0.602 1.00 0.00 C ATOM 316 O GLY A 20 0.646 -5.104 -1.509 1.00 0.00 O ATOM 0 H GLY A 20 1.948 -3.449 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.366 -4.450 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.588 -2.887 -0.309 1.00 0.00 H new ATOM 320 N LYS A 21 0.761 -4.436 0.637 1.00 0.00 N ATOM 321 CA LYS A 21 -0.505 -5.053 1.014 1.00 0.00 C ATOM 322 C LYS A 21 -0.982 -4.530 2.364 1.00 0.00 C ATOM 323 O LYS A 21 -0.211 -3.936 3.120 1.00 0.00 O ATOM 324 CB LYS A 21 -0.359 -6.575 1.067 1.00 0.00 C ATOM 325 CG LYS A 21 -0.540 -7.252 -0.282 1.00 0.00 C ATOM 326 CD LYS A 21 -1.309 -8.557 -0.153 1.00 0.00 C ATOM 327 CE LYS A 21 -1.113 -9.442 -1.373 1.00 0.00 C ATOM 328 NZ LYS A 21 -1.311 -10.883 -1.052 1.00 0.00 N ATOM 0 H LYS A 21 1.236 -3.950 1.398 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.247 -4.792 0.259 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.627 -6.823 1.459 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.091 -6.978 1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.070 -6.582 -0.958 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.436 -7.446 -0.726 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.979 -9.088 0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.370 -8.344 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.813 -9.144 -2.153 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.109 -9.294 -1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.168 -11.453 -1.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.626 -11.174 -0.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.277 -11.030 -0.696 1.00 0.00 H new ATOM 342 N CYS A 22 -2.257 -4.756 2.663 1.00 0.00 N ATOM 343 CA CYS A 22 -2.836 -4.309 3.924 1.00 0.00 C ATOM 344 C CYS A 22 -3.047 -5.486 4.872 1.00 0.00 C ATOM 345 O CYS A 22 -3.792 -6.417 4.567 1.00 0.00 O ATOM 346 CB CYS A 22 -4.165 -3.587 3.677 1.00 0.00 C ATOM 347 SG CYS A 22 -5.108 -3.216 5.195 1.00 0.00 S ATOM 0 H CYS A 22 -2.908 -5.246 2.050 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.138 -3.613 4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.966 -2.654 3.149 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.782 -4.200 3.020 1.00 0.00 H new ATOM 352 N ILE A 23 -2.393 -5.430 6.026 1.00 0.00 N ATOM 353 CA ILE A 23 -2.516 -6.483 7.025 1.00 0.00 C ATOM 354 C ILE A 23 -3.740 -6.250 7.901 1.00 0.00 C ATOM 355 O ILE A 23 -4.231 -5.124 8.005 1.00 0.00 O ATOM 356 CB ILE A 23 -1.265 -6.568 7.920 1.00 0.00 C ATOM 357 CG1 ILE A 23 0.002 -6.603 7.063 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.338 -7.794 8.817 1.00 0.00 C ATOM 359 CD1 ILE A 23 1.267 -6.323 7.843 1.00 0.00 C ATOM 0 H ILE A 23 -1.772 -4.666 6.293 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.623 -7.424 6.486 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.228 -5.681 8.552 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.085 -7.582 6.591 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.091 -5.870 6.262 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.447 -7.840 9.443 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.223 -7.730 9.450 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.396 -8.692 8.202 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.125 -6.364 7.172 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.205 -5.332 8.293 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.384 -7.071 8.627 1.00 0.00 H new ATOM 371 N ASN A 24 -4.227 -7.323 8.528 1.00 0.00 N ATOM 372 CA ASN A 24 -5.405 -7.257 9.398 1.00 0.00 C ATOM 373 C ASN A 24 -5.445 -5.975 10.219 1.00 0.00 C ATOM 374 O ASN A 24 -6.516 -5.464 10.546 1.00 0.00 O ATOM 375 CB ASN A 24 -5.445 -8.471 10.328 1.00 0.00 C ATOM 376 CG ASN A 24 -5.751 -9.757 9.587 1.00 0.00 C ATOM 377 OD1 ASN A 24 -6.890 -10.000 9.186 1.00 0.00 O ATOM 378 ND2 ASN A 24 -4.734 -10.590 9.402 1.00 0.00 N ATOM 0 H ASN A 24 -3.821 -8.255 8.449 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.282 -7.261 8.751 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.486 -8.567 10.836 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.199 -8.310 11.098 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.880 -11.472 8.911 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.807 -10.348 9.751 1.00 0.00 H new ATOM 385 N ASN A 25 -4.273 -5.462 10.539 1.00 0.00 N ATOM 386 CA ASN A 25 -4.162 -4.235 11.315 1.00 0.00 C ATOM 387 C ASN A 25 -2.830 -3.541 11.053 1.00 0.00 C ATOM 388 O ASN A 25 -2.212 -3.001 11.971 1.00 0.00 O ATOM 389 CB ASN A 25 -4.312 -4.538 12.808 1.00 0.00 C ATOM 390 CG ASN A 25 -5.331 -3.638 13.480 1.00 0.00 C ATOM 391 OD1 ASN A 25 -6.394 -3.363 12.924 1.00 0.00 O ATOM 392 ND2 ASN A 25 -5.010 -3.174 14.682 1.00 0.00 N ATOM 0 H ASN A 25 -3.379 -5.875 10.274 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.963 -3.564 11.005 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.609 -5.579 12.937 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.346 -4.419 13.299 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.656 -2.563 15.182 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.117 -3.428 15.105 1.00 0.00 H new ATOM 399 N ALA A 26 -2.387 -3.554 9.797 1.00 0.00 N ATOM 400 CA ALA A 26 -1.122 -2.916 9.441 1.00 0.00 C ATOM 401 C ALA A 26 -0.887 -2.912 7.933 1.00 0.00 C ATOM 402 O ALA A 26 -0.625 -3.953 7.333 1.00 0.00 O ATOM 403 CB ALA A 26 0.030 -3.612 10.150 1.00 0.00 C ATOM 0 H ALA A 26 -2.878 -3.993 9.018 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.175 -1.877 9.765 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.969 -3.130 9.879 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.113 -3.546 11.229 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.061 -4.660 9.852 1.00 0.00 H new ATOM 409 N CYS A 27 -0.969 -1.730 7.331 1.00 0.00 N ATOM 410 CA CYS A 27 -0.753 -1.582 5.895 1.00 0.00 C ATOM 411 C CYS A 27 0.702 -1.221 5.610 1.00 0.00 C ATOM 412 O CYS A 27 1.230 -0.258 6.167 1.00 0.00 O ATOM 413 CB CYS A 27 -1.683 -0.505 5.330 1.00 0.00 C ATOM 414 SG CYS A 27 -2.119 -0.736 3.576 1.00 0.00 S ATOM 0 H CYS A 27 -1.184 -0.859 7.816 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.977 -2.532 5.410 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.599 -0.486 5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.207 0.468 5.449 1.00 0.00 H new ATOM 419 N LYS A 28 1.352 -2.000 4.748 1.00 0.00 N ATOM 420 CA LYS A 28 2.751 -1.752 4.409 1.00 0.00 C ATOM 421 C LYS A 28 3.048 -2.114 2.956 1.00 0.00 C ATOM 422 O LYS A 28 2.270 -2.810 2.304 1.00 0.00 O ATOM 423 CB LYS A 28 3.668 -2.547 5.342 1.00 0.00 C ATOM 424 CG LYS A 28 4.832 -1.734 5.888 1.00 0.00 C ATOM 425 CD LYS A 28 4.778 -1.627 7.404 1.00 0.00 C ATOM 426 CE LYS A 28 6.099 -1.139 7.976 1.00 0.00 C ATOM 427 NZ LYS A 28 6.127 -1.224 9.462 1.00 0.00 N ATOM 0 H LYS A 28 0.936 -2.802 4.275 1.00 0.00 H new ATOM 0 HA LYS A 28 2.940 -0.686 4.536 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.080 -2.930 6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.059 -3.411 4.804 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.772 -2.197 5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.816 -0.735 5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.980 -0.943 7.693 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.533 -2.600 7.830 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.915 -1.733 7.563 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.269 -0.107 7.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.045 -0.882 9.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.365 -0.637 9.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.991 -2.212 9.756 1.00 0.00 H new ATOM 441 N CYS A 29 4.187 -1.634 2.459 1.00 0.00 N ATOM 442 CA CYS A 29 4.604 -1.901 1.086 1.00 0.00 C ATOM 443 C CYS A 29 6.119 -2.023 0.994 1.00 0.00 C ATOM 444 O CYS A 29 6.837 -1.722 1.948 1.00 0.00 O ATOM 445 CB CYS A 29 4.115 -0.807 0.143 1.00 0.00 C ATOM 446 SG CYS A 29 2.602 0.051 0.689 1.00 0.00 S ATOM 0 H CYS A 29 4.839 -1.056 2.990 1.00 0.00 H new ATOM 0 HA CYS A 29 4.156 -2.847 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.909 -0.071 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.933 -1.246 -0.838 1.00 0.00 H new ATOM 451 N TYR A 30 6.597 -2.478 -0.157 1.00 0.00 N ATOM 452 CA TYR A 30 8.028 -2.653 -0.374 1.00 0.00 C ATOM 453 C TYR A 30 8.463 -2.058 -1.713 1.00 0.00 C ATOM 454 O TYR A 30 7.718 -2.103 -2.695 1.00 0.00 O ATOM 455 CB TYR A 30 8.394 -4.140 -0.325 1.00 0.00 C ATOM 456 CG TYR A 30 7.449 -4.971 0.514 1.00 0.00 C ATOM 457 CD1 TYR A 30 7.606 -5.058 1.891 1.00 0.00 C ATOM 458 CD2 TYR A 30 6.395 -5.661 -0.072 1.00 0.00 C ATOM 459 CE1 TYR A 30 6.740 -5.811 2.661 1.00 0.00 C ATOM 460 CE2 TYR A 30 5.525 -6.414 0.691 1.00 0.00 C ATOM 461 CZ TYR A 30 5.702 -6.486 2.056 1.00 0.00 C ATOM 462 OH TYR A 30 4.837 -7.236 2.819 1.00 0.00 O ATOM 0 H TYR A 30 6.015 -2.733 -0.955 1.00 0.00 H new ATOM 0 HA TYR A 30 8.553 -2.125 0.422 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.408 -4.535 -1.341 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.404 -4.244 0.071 1.00 0.00 H new ATOM 0 HD1 TYR A 30 8.418 -4.529 2.368 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.254 -5.607 -1.141 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.876 -5.870 3.731 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.710 -6.944 0.221 1.00 0.00 H new ATOM 0 HH TYR A 30 4.161 -7.646 2.240 1.00 0.00 H new ATOM 472 N PRO A 31 9.683 -1.491 -1.766 1.00 0.00 N ATOM 473 CA PRO A 31 10.226 -0.886 -2.983 1.00 0.00 C ATOM 474 C PRO A 31 10.818 -1.924 -3.932 1.00 0.00 C ATOM 475 O PRO A 31 10.618 -3.125 -3.756 1.00 0.00 O ATOM 476 CB PRO A 31 11.320 0.030 -2.444 1.00 0.00 C ATOM 477 CG PRO A 31 11.816 -0.665 -1.223 1.00 0.00 C ATOM 478 CD PRO A 31 10.634 -1.398 -0.639 1.00 0.00 C ATOM 0 HA PRO A 31 9.463 -0.373 -3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.118 0.169 -3.174 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.929 1.019 -2.207 1.00 0.00 H new ATOM 0 HG2 PRO A 31 12.619 -1.359 -1.471 1.00 0.00 H new ATOM 0 HG3 PRO A 31 12.222 0.050 -0.507 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.917 -2.385 -0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 31 10.204 -0.856 0.203 1.00 0.00 H new ATOM 486 N TYR A 32 11.547 -1.451 -4.937 1.00 0.00 N ATOM 487 CA TYR A 32 12.168 -2.338 -5.913 1.00 0.00 C ATOM 488 C TYR A 32 13.261 -3.182 -5.263 1.00 0.00 C ATOM 489 O TYR A 32 14.382 -2.662 -5.085 1.00 0.00 O ATOM 490 CB TYR A 32 12.751 -1.526 -7.073 1.00 0.00 C ATOM 491 CG TYR A 32 12.108 -1.830 -8.408 1.00 0.00 C ATOM 492 CD1 TYR A 32 12.150 -3.110 -8.945 1.00 0.00 C ATOM 493 CD2 TYR A 32 11.459 -0.836 -9.130 1.00 0.00 C ATOM 494 CE1 TYR A 32 11.564 -3.391 -10.164 1.00 0.00 C ATOM 495 CE2 TYR A 32 10.870 -1.110 -10.350 1.00 0.00 C ATOM 496 CZ TYR A 32 10.925 -2.388 -10.862 1.00 0.00 C ATOM 497 OH TYR A 32 10.339 -2.665 -12.077 1.00 0.00 O ATOM 498 OXT TYR A 32 12.985 -4.356 -4.937 1.00 0.00 O ATOM 0 H TYR A 32 11.722 -0.459 -5.097 1.00 0.00 H new ATOM 0 HA TYR A 32 11.400 -3.008 -6.300 1.00 0.00 H new ATOM 0 HB2 TYR A 32 12.635 -0.464 -6.857 1.00 0.00 H new ATOM 0 HB3 TYR A 32 13.821 -1.722 -7.141 1.00 0.00 H new ATOM 0 HD1 TYR A 32 12.649 -3.898 -8.401 1.00 0.00 H new ATOM 0 HD2 TYR A 32 11.414 0.167 -8.732 1.00 0.00 H new ATOM 0 HE1 TYR A 32 11.606 -4.392 -10.568 1.00 0.00 H new ATOM 0 HE2 TYR A 32 10.369 -0.326 -10.899 1.00 0.00 H new ATOM 0 HH TYR A 32 9.931 -1.850 -12.437 1.00 0.00 H new