USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 134 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 ASP N :NH3+ -117:sc= 0.0969 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 11 SER OG : rot 180:sc=-0.00518 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.105 4.179 11.329 1.00 34.12 N ATOM 2 CA ASP A 1 5.720 4.101 9.925 1.00 12.01 C ATOM 3 C ASP A 1 4.866 2.864 9.663 1.00 23.30 C ATOM 4 O ASP A 1 4.730 1.996 10.527 1.00 12.21 O ATOM 5 CB ASP A 1 6.962 4.076 9.034 1.00 71.54 C ATOM 6 CG ASP A 1 7.589 5.448 8.876 1.00 21.32 C ATOM 7 OD1 ASP A 1 6.841 6.418 8.634 1.00 75.31 O ATOM 8 OD2 ASP A 1 8.827 5.551 8.994 1.00 23.42 O ATOM 0 H1 ASP A 1 5.697 5.036 11.754 1.00 34.12 H new ATOM 0 H2 ASP A 1 5.751 3.341 11.833 1.00 34.12 H new ATOM 0 H3 ASP A 1 7.142 4.216 11.403 1.00 34.12 H new ATOM 0 HA ASP A 1 5.129 4.985 9.687 1.00 12.01 H new ATOM 0 HB2 ASP A 1 7.696 3.391 9.458 1.00 71.54 H new ATOM 0 HB3 ASP A 1 6.693 3.687 8.052 1.00 71.54 H new ATOM 13 N CYS A 2 4.294 2.789 8.467 1.00 34.31 N ATOM 14 CA CYS A 2 3.452 1.659 8.091 1.00 75.22 C ATOM 15 C CYS A 2 3.760 1.200 6.669 1.00 71.43 C ATOM 16 O CYS A 2 4.047 2.013 5.791 1.00 72.24 O ATOM 17 CB CYS A 2 1.974 2.036 8.208 1.00 72.54 C ATOM 18 SG CYS A 2 0.829 0.641 7.959 1.00 54.44 S ATOM 0 H CYS A 2 4.398 3.497 7.741 1.00 34.31 H new ATOM 0 HA CYS A 2 3.665 0.836 8.774 1.00 75.22 H new ATOM 0 HB2 CYS A 2 1.797 2.466 9.194 1.00 72.54 H new ATOM 0 HB3 CYS A 2 1.749 2.812 7.476 1.00 72.54 H new ATOM 23 N LYS A 3 3.700 -0.109 6.450 1.00 74.20 N ATOM 24 CA LYS A 3 3.970 -0.678 5.135 1.00 23.42 C ATOM 25 C LYS A 3 2.825 -0.390 4.170 1.00 61.30 C ATOM 26 O LYS A 3 1.654 -0.448 4.548 1.00 73.25 O ATOM 27 CB LYS A 3 4.190 -2.189 5.246 1.00 41.42 C ATOM 28 CG LYS A 3 5.634 -2.575 5.519 1.00 31.12 C ATOM 29 CD LYS A 3 6.054 -2.197 6.929 1.00 23.53 C ATOM 30 CE LYS A 3 7.445 -2.720 7.255 1.00 42.32 C ATOM 31 NZ LYS A 3 7.631 -2.929 8.718 1.00 44.15 N ATOM 0 H LYS A 3 3.467 -0.796 7.167 1.00 74.20 H new ATOM 0 HA LYS A 3 4.875 -0.212 4.745 1.00 23.42 H new ATOM 0 HB2 LYS A 3 3.561 -2.582 6.045 1.00 41.42 H new ATOM 0 HB3 LYS A 3 3.864 -2.664 4.321 1.00 41.42 H new ATOM 0 HG2 LYS A 3 5.758 -3.649 5.377 1.00 31.12 H new ATOM 0 HG3 LYS A 3 6.286 -2.081 4.799 1.00 31.12 H new ATOM 0 HD2 LYS A 3 6.037 -1.112 7.036 1.00 23.53 H new ATOM 0 HD3 LYS A 3 5.336 -2.599 7.644 1.00 23.53 H new ATOM 0 HE2 LYS A 3 7.612 -3.661 6.730 1.00 42.32 H new ATOM 0 HE3 LYS A 3 8.192 -2.015 6.891 1.00 42.32 H new ATOM 0 HZ1 LYS A 3 8.591 -3.286 8.898 1.00 44.15 H new ATOM 0 HZ2 LYS A 3 7.497 -2.027 9.217 1.00 44.15 H new ATOM 0 HZ3 LYS A 3 6.935 -3.621 9.061 1.00 44.15 H new ATOM 45 N ARG A 4 3.168 -0.082 2.925 1.00 45.53 N ATOM 46 CA ARG A 4 2.169 0.216 1.907 1.00 72.42 C ATOM 47 C ARG A 4 2.131 -0.880 0.845 1.00 60.11 C ATOM 48 O ARG A 4 3.167 -1.273 0.306 1.00 35.32 O ATOM 49 CB ARG A 4 2.462 1.566 1.251 1.00 72.25 C ATOM 50 CG ARG A 4 3.924 1.758 0.880 1.00 11.21 C ATOM 51 CD ARG A 4 4.705 2.406 2.012 1.00 1.23 C ATOM 52 NE ARG A 4 4.696 3.863 1.920 1.00 43.42 N ATOM 53 CZ ARG A 4 5.501 4.650 2.625 1.00 63.21 C ATOM 54 NH1 ARG A 4 6.376 4.122 3.470 1.00 70.44 N ATOM 55 NH2 ARG A 4 5.434 5.968 2.484 1.00 22.24 N ATOM 0 H ARG A 4 4.132 -0.032 2.596 1.00 45.53 H new ATOM 0 HA ARG A 4 1.195 0.261 2.394 1.00 72.42 H new ATOM 0 HB2 ARG A 4 1.852 1.664 0.353 1.00 72.25 H new ATOM 0 HB3 ARG A 4 2.160 2.364 1.930 1.00 72.25 H new ATOM 0 HG2 ARG A 4 4.368 0.793 0.636 1.00 11.21 H new ATOM 0 HG3 ARG A 4 3.995 2.377 -0.014 1.00 11.21 H new ATOM 0 HD2 ARG A 4 4.279 2.101 2.968 1.00 1.23 H new ATOM 0 HD3 ARG A 4 5.734 2.048 1.993 1.00 1.23 H new ATOM 0 HE ARG A 4 4.035 4.301 1.279 1.00 43.42 H new ATOM 0 HH11 ARG A 4 6.432 3.109 3.580 1.00 70.44 H new ATOM 0 HH12 ARG A 4 6.993 4.728 4.010 1.00 70.44 H new ATOM 0 HH21 ARG A 4 4.764 6.378 1.834 1.00 22.24 H new ATOM 0 HH22 ARG A 4 6.053 6.571 3.026 1.00 22.24 H new ATOM 69 N LYS A 5 0.933 -1.371 0.550 1.00 55.54 N ATOM 70 CA LYS A 5 0.759 -2.420 -0.447 1.00 61.32 C ATOM 71 C LYS A 5 0.902 -1.859 -1.858 1.00 75.25 C ATOM 72 O LYS A 5 0.173 -0.948 -2.252 1.00 74.42 O ATOM 73 CB LYS A 5 -0.612 -3.083 -0.288 1.00 3.24 C ATOM 74 CG LYS A 5 -0.633 -4.192 0.749 1.00 23.21 C ATOM 75 CD LYS A 5 -0.183 -5.517 0.156 1.00 50.01 C ATOM 76 CE LYS A 5 1.323 -5.699 0.275 1.00 75.13 C ATOM 77 NZ LYS A 5 1.703 -7.135 0.373 1.00 72.04 N ATOM 0 H LYS A 5 0.066 -1.059 0.988 1.00 55.54 H new ATOM 0 HA LYS A 5 1.537 -3.167 -0.290 1.00 61.32 H new ATOM 0 HB2 LYS A 5 -1.344 -2.324 -0.011 1.00 3.24 H new ATOM 0 HB3 LYS A 5 -0.923 -3.490 -1.250 1.00 3.24 H new ATOM 0 HG2 LYS A 5 0.018 -3.925 1.582 1.00 23.21 H new ATOM 0 HG3 LYS A 5 -1.640 -4.296 1.152 1.00 23.21 H new ATOM 0 HD2 LYS A 5 -0.691 -6.336 0.666 1.00 50.01 H new ATOM 0 HD3 LYS A 5 -0.474 -5.565 -0.893 1.00 50.01 H new ATOM 0 HE2 LYS A 5 1.812 -5.252 -0.591 1.00 75.13 H new ATOM 0 HE3 LYS A 5 1.684 -5.167 1.155 1.00 75.13 H new ATOM 0 HZ1 LYS A 5 2.737 -7.216 0.453 1.00 72.04 H new ATOM 0 HZ2 LYS A 5 1.257 -7.556 1.213 1.00 72.04 H new ATOM 0 HZ3 LYS A 5 1.381 -7.638 -0.478 1.00 72.04 H new ATOM 91 N VAL A 6 1.845 -2.410 -2.617 1.00 53.30 N ATOM 92 CA VAL A 6 2.081 -1.965 -3.986 1.00 20.55 C ATOM 93 C VAL A 6 1.199 -2.726 -4.970 1.00 3.14 C ATOM 94 O VAL A 6 1.160 -3.957 -4.962 1.00 14.42 O ATOM 95 CB VAL A 6 3.556 -2.149 -4.388 1.00 45.11 C ATOM 96 CG1 VAL A 6 3.966 -3.609 -4.266 1.00 51.35 C ATOM 97 CG2 VAL A 6 3.791 -1.636 -5.801 1.00 30.22 C ATOM 0 H VAL A 6 2.457 -3.165 -2.307 1.00 53.30 H new ATOM 0 HA VAL A 6 1.831 -0.905 -4.023 1.00 20.55 H new ATOM 0 HB VAL A 6 4.175 -1.566 -3.707 1.00 45.11 H new ATOM 0 HG11 VAL A 6 5.011 -3.719 -4.554 1.00 51.35 H new ATOM 0 HG12 VAL A 6 3.838 -3.938 -3.235 1.00 51.35 H new ATOM 0 HG13 VAL A 6 3.343 -4.218 -4.921 1.00 51.35 H new ATOM 0 HG21 VAL A 6 4.839 -1.774 -6.069 1.00 30.22 H new ATOM 0 HG22 VAL A 6 3.162 -2.190 -6.498 1.00 30.22 H new ATOM 0 HG23 VAL A 6 3.541 -0.576 -5.850 1.00 30.22 H new ATOM 107 N TYR A 7 0.493 -1.985 -5.818 1.00 3.33 N ATOM 108 CA TYR A 7 -0.390 -2.588 -6.808 1.00 33.20 C ATOM 109 C TYR A 7 0.286 -2.651 -8.175 1.00 13.33 C ATOM 110 O TYR A 7 1.252 -1.939 -8.451 1.00 74.24 O ATOM 111 CB TYR A 7 -1.695 -1.797 -6.906 1.00 60.14 C ATOM 112 CG TYR A 7 -2.771 -2.284 -5.962 1.00 54.14 C ATOM 113 CD1 TYR A 7 -2.492 -2.519 -4.622 1.00 1.42 C ATOM 114 CD2 TYR A 7 -4.067 -2.510 -6.410 1.00 43.35 C ATOM 115 CE1 TYR A 7 -3.470 -2.963 -3.755 1.00 35.24 C ATOM 116 CE2 TYR A 7 -5.053 -2.953 -5.550 1.00 43.44 C ATOM 117 CZ TYR A 7 -4.750 -3.179 -4.224 1.00 1.51 C ATOM 118 OH TYR A 7 -5.729 -3.622 -3.364 1.00 70.31 O ATOM 0 H TYR A 7 0.516 -0.965 -5.839 1.00 3.33 H new ATOM 0 HA TYR A 7 -0.614 -3.606 -6.487 1.00 33.20 H new ATOM 0 HB2 TYR A 7 -1.490 -0.747 -6.699 1.00 60.14 H new ATOM 0 HB3 TYR A 7 -2.068 -1.853 -7.929 1.00 60.14 H new ATOM 0 HD1 TYR A 7 -1.492 -2.351 -4.251 1.00 1.42 H new ATOM 0 HD2 TYR A 7 -4.307 -2.336 -7.448 1.00 43.35 H new ATOM 0 HE1 TYR A 7 -3.235 -3.140 -2.716 1.00 35.24 H new ATOM 0 HE2 TYR A 7 -6.056 -3.121 -5.914 1.00 43.44 H new ATOM 0 HH TYR A 7 -6.573 -3.722 -3.852 1.00 70.31 H new ATOM 128 N PRO A 8 -0.236 -3.521 -9.051 1.00 61.25 N ATOM 129 CA PRO A 8 0.299 -3.698 -10.404 1.00 51.32 C ATOM 130 C PRO A 8 0.031 -2.490 -11.296 1.00 44.10 C ATOM 131 O PRO A 8 0.686 -2.305 -12.321 1.00 31.43 O ATOM 132 CB PRO A 8 -0.452 -4.925 -10.926 1.00 71.32 C ATOM 133 CG PRO A 8 -1.723 -4.950 -10.148 1.00 53.14 C ATOM 134 CD PRO A 8 -1.387 -4.402 -8.789 1.00 11.42 C ATOM 0 HA PRO A 8 1.383 -3.815 -10.401 1.00 51.32 H new ATOM 0 HB2 PRO A 8 -0.644 -4.846 -11.996 1.00 71.32 H new ATOM 0 HB3 PRO A 8 0.124 -5.837 -10.772 1.00 71.32 H new ATOM 0 HG2 PRO A 8 -2.490 -4.346 -10.634 1.00 53.14 H new ATOM 0 HG3 PRO A 8 -2.115 -5.964 -10.074 1.00 53.14 H new ATOM 0 HD2 PRO A 8 -2.224 -3.852 -8.359 1.00 11.42 H new ATOM 0 HD3 PRO A 8 -1.133 -5.196 -8.087 1.00 11.42 H new ATOM 142 N ASN A 9 -0.936 -1.670 -10.898 1.00 24.21 N ATOM 143 CA ASN A 9 -1.291 -0.479 -11.662 1.00 1.33 C ATOM 144 C ASN A 9 -0.178 0.563 -11.593 1.00 34.23 C ATOM 145 O ASN A 9 -0.103 1.462 -12.428 1.00 13.41 O ATOM 146 CB ASN A 9 -2.598 0.119 -11.136 1.00 24.00 C ATOM 147 CG ASN A 9 -3.140 1.208 -12.040 1.00 3.21 C ATOM 148 OD1 ASN A 9 -3.074 1.103 -13.265 1.00 31.13 O ATOM 149 ND2 ASN A 9 -3.680 2.262 -11.439 1.00 40.32 N ATOM 0 H ASN A 9 -1.488 -1.808 -10.051 1.00 24.21 H new ATOM 0 HA ASN A 9 -1.426 -0.772 -12.703 1.00 1.33 H new ATOM 0 HB2 ASN A 9 -3.342 -0.671 -11.037 1.00 24.00 H new ATOM 0 HB3 ASN A 9 -2.432 0.527 -10.139 1.00 24.00 H new ATOM 0 HD21 ASN A 9 -4.061 3.027 -11.996 1.00 40.32 H new ATOM 0 HD22 ASN A 9 -3.713 2.307 -10.421 1.00 40.32 H new ATOM 156 N GLY A 10 0.685 0.434 -10.590 1.00 24.41 N ATOM 157 CA GLY A 10 1.783 1.370 -10.430 1.00 72.45 C ATOM 158 C GLY A 10 1.562 2.331 -9.280 1.00 0.24 C ATOM 159 O GLY A 10 2.344 3.260 -9.080 1.00 72.13 O ATOM 0 H GLY A 10 0.644 -0.302 -9.885 1.00 24.41 H new ATOM 0 HA2 GLY A 10 2.707 0.816 -10.264 1.00 72.45 H new ATOM 0 HA3 GLY A 10 1.911 1.936 -11.353 1.00 72.45 H new ATOM 163 N SER A 11 0.492 2.110 -8.522 1.00 23.22 N ATOM 164 CA SER A 11 0.168 2.967 -7.389 1.00 3.23 C ATOM 165 C SER A 11 0.214 2.181 -6.082 1.00 74.13 C ATOM 166 O SER A 11 0.334 0.955 -6.086 1.00 41.22 O ATOM 167 CB SER A 11 -1.217 3.590 -7.574 1.00 41.44 C ATOM 168 OG SER A 11 -1.399 4.697 -6.707 1.00 64.45 O ATOM 0 H SER A 11 -0.165 1.344 -8.673 1.00 23.22 H new ATOM 0 HA SER A 11 0.913 3.761 -7.341 1.00 3.23 H new ATOM 0 HB2 SER A 11 -1.340 3.910 -8.609 1.00 41.44 H new ATOM 0 HB3 SER A 11 -1.985 2.841 -7.379 1.00 41.44 H new ATOM 0 HG SER A 11 -2.291 5.078 -6.846 1.00 64.45 H new ATOM 174 N ILE A 12 0.116 2.895 -4.966 1.00 53.32 N ATOM 175 CA ILE A 12 0.145 2.265 -3.651 1.00 51.13 C ATOM 176 C ILE A 12 -1.207 2.383 -2.956 1.00 22.20 C ATOM 177 O ILE A 12 -1.981 3.301 -3.231 1.00 24.52 O ATOM 178 CB ILE A 12 1.228 2.889 -2.752 1.00 20.35 C ATOM 179 CG1 ILE A 12 1.121 4.415 -2.771 1.00 31.12 C ATOM 180 CG2 ILE A 12 2.612 2.444 -3.202 1.00 73.34 C ATOM 181 CD1 ILE A 12 2.088 5.100 -1.830 1.00 41.54 C ATOM 0 H ILE A 12 0.016 3.910 -4.946 1.00 53.32 H new ATOM 0 HA ILE A 12 0.379 1.212 -3.810 1.00 51.13 H new ATOM 0 HB ILE A 12 1.072 2.545 -1.729 1.00 20.35 H new ATOM 0 HG12 ILE A 12 1.300 4.771 -3.786 1.00 31.12 H new ATOM 0 HG13 ILE A 12 0.104 4.703 -2.507 1.00 31.12 H new ATOM 0 HG21 ILE A 12 3.367 2.894 -2.557 1.00 73.34 H new ATOM 0 HG22 ILE A 12 2.683 1.358 -3.141 1.00 73.34 H new ATOM 0 HG23 ILE A 12 2.779 2.761 -4.231 1.00 73.34 H new ATOM 0 HD11 ILE A 12 1.956 6.180 -1.896 1.00 41.54 H new ATOM 0 HD12 ILE A 12 1.895 4.773 -0.808 1.00 41.54 H new ATOM 0 HD13 ILE A 12 3.110 4.842 -2.107 1.00 41.54 H new ATOM 193 N SER A 13 -1.485 1.448 -2.052 1.00 45.31 N ATOM 194 CA SER A 13 -2.744 1.445 -1.318 1.00 20.01 C ATOM 195 C SER A 13 -2.942 2.762 -0.573 1.00 41.23 C ATOM 196 O SER A 13 -2.088 3.648 -0.618 1.00 51.43 O ATOM 197 CB SER A 13 -2.780 0.278 -0.329 1.00 61.53 C ATOM 198 OG SER A 13 -4.112 -0.132 -0.073 1.00 72.44 O ATOM 0 H SER A 13 -0.855 0.683 -1.811 1.00 45.31 H new ATOM 0 HA SER A 13 -3.554 1.328 -2.037 1.00 20.01 H new ATOM 0 HB2 SER A 13 -2.209 -0.560 -0.729 1.00 61.53 H new ATOM 0 HB3 SER A 13 -2.301 0.573 0.605 1.00 61.53 H new ATOM 0 HG SER A 13 -4.108 -0.880 0.560 1.00 72.44 H new ATOM 204 N ASP A 14 -4.075 2.884 0.110 1.00 23.41 N ATOM 205 CA ASP A 14 -4.386 4.092 0.866 1.00 63.12 C ATOM 206 C ASP A 14 -4.372 3.813 2.366 1.00 51.05 C ATOM 207 O ASP A 14 -3.984 4.667 3.163 1.00 52.53 O ATOM 208 CB ASP A 14 -5.751 4.642 0.450 1.00 64.24 C ATOM 209 CG ASP A 14 -6.772 3.545 0.219 1.00 22.44 C ATOM 210 OD1 ASP A 14 -6.790 2.977 -0.893 1.00 72.34 O ATOM 211 OD2 ASP A 14 -7.551 3.254 1.150 1.00 12.20 O ATOM 0 H ASP A 14 -4.793 2.161 0.156 1.00 23.41 H new ATOM 0 HA ASP A 14 -3.621 4.836 0.646 1.00 63.12 H new ATOM 0 HB2 ASP A 14 -6.117 5.318 1.222 1.00 64.24 H new ATOM 0 HB3 ASP A 14 -5.640 5.229 -0.462 1.00 64.24 H new ATOM 216 N TYR A 15 -4.799 2.614 2.743 1.00 22.53 N ATOM 217 CA TYR A 15 -4.839 2.224 4.148 1.00 61.42 C ATOM 218 C TYR A 15 -4.115 0.899 4.366 1.00 5.02 C ATOM 219 O TYR A 15 -4.192 -0.009 3.538 1.00 62.24 O ATOM 220 CB TYR A 15 -6.288 2.110 4.626 1.00 4.30 C ATOM 221 CG TYR A 15 -7.001 3.440 4.716 1.00 50.25 C ATOM 222 CD1 TYR A 15 -6.409 4.527 5.347 1.00 53.14 C ATOM 223 CD2 TYR A 15 -8.266 3.609 4.168 1.00 13.01 C ATOM 224 CE1 TYR A 15 -7.059 5.744 5.431 1.00 1.13 C ATOM 225 CE2 TYR A 15 -8.922 4.823 4.246 1.00 12.14 C ATOM 226 CZ TYR A 15 -8.314 5.887 4.879 1.00 33.21 C ATOM 227 OH TYR A 15 -8.963 7.098 4.960 1.00 32.11 O ATOM 0 H TYR A 15 -5.122 1.895 2.096 1.00 22.53 H new ATOM 0 HA TYR A 15 -4.331 2.995 4.728 1.00 61.42 H new ATOM 0 HB2 TYR A 15 -6.836 1.458 3.946 1.00 4.30 H new ATOM 0 HB3 TYR A 15 -6.302 1.632 5.606 1.00 4.30 H new ATOM 0 HD1 TYR A 15 -5.425 4.419 5.779 1.00 53.14 H new ATOM 0 HD2 TYR A 15 -8.745 2.778 3.672 1.00 13.01 H new ATOM 0 HE1 TYR A 15 -6.586 6.579 5.927 1.00 1.13 H new ATOM 0 HE2 TYR A 15 -9.905 4.938 3.814 1.00 12.14 H new ATOM 0 HH TYR A 15 -9.836 7.031 4.521 1.00 32.11 H new ATOM 237 N CYS A 16 -3.410 0.795 5.488 1.00 23.32 N ATOM 238 CA CYS A 16 -2.670 -0.418 5.819 1.00 54.34 C ATOM 239 C CYS A 16 -3.038 -0.916 7.214 1.00 54.53 C ATOM 240 O CYS A 16 -3.433 -0.134 8.078 1.00 64.31 O ATOM 241 CB CYS A 16 -1.165 -0.160 5.738 1.00 53.13 C ATOM 242 SG CYS A 16 -0.612 1.312 6.659 1.00 30.43 S ATOM 0 H CYS A 16 -3.335 1.537 6.184 1.00 23.32 H new ATOM 0 HA CYS A 16 -2.939 -1.187 5.095 1.00 54.34 H new ATOM 0 HB2 CYS A 16 -0.636 -1.034 6.119 1.00 53.13 H new ATOM 0 HB3 CYS A 16 -0.882 -0.048 4.691 1.00 53.13 H new ATOM 247 N GLU A 17 -2.906 -2.222 7.423 1.00 52.11 N ATOM 248 CA GLU A 17 -3.224 -2.824 8.713 1.00 34.11 C ATOM 249 C GLU A 17 -2.230 -3.928 9.059 1.00 61.54 C ATOM 250 O GLU A 17 -1.650 -4.556 8.172 1.00 14.40 O ATOM 251 CB GLU A 17 -4.647 -3.389 8.699 1.00 32.13 C ATOM 252 CG GLU A 17 -4.875 -4.436 7.622 1.00 54.40 C ATOM 253 CD GLU A 17 -4.355 -5.804 8.017 1.00 34.03 C ATOM 254 OE1 GLU A 17 -4.492 -6.169 9.204 1.00 32.12 O ATOM 255 OE2 GLU A 17 -3.811 -6.508 7.142 1.00 41.03 O ATOM 0 H GLU A 17 -2.582 -2.883 6.717 1.00 52.11 H new ATOM 0 HA GLU A 17 -3.156 -2.047 9.475 1.00 34.11 H new ATOM 0 HB2 GLU A 17 -4.864 -3.828 9.673 1.00 32.13 H new ATOM 0 HB3 GLU A 17 -5.352 -2.571 8.554 1.00 32.13 H new ATOM 0 HG2 GLU A 17 -5.942 -4.505 7.408 1.00 54.40 H new ATOM 0 HG3 GLU A 17 -4.385 -4.117 6.702 1.00 54.40 H new ATOM 262 N TYR A 18 -2.038 -4.159 10.352 1.00 71.41 N ATOM 263 CA TYR A 18 -1.112 -5.185 10.816 1.00 33.12 C ATOM 264 C TYR A 18 -1.852 -6.292 11.561 1.00 74.24 C ATOM 265 O TYR A 18 -2.390 -6.071 12.645 1.00 63.55 O ATOM 266 CB TYR A 18 -0.048 -4.568 11.724 1.00 24.12 C ATOM 267 CG TYR A 18 1.031 -5.541 12.141 1.00 64.40 C ATOM 268 CD1 TYR A 18 2.036 -5.917 11.257 1.00 54.14 C ATOM 269 CD2 TYR A 18 1.047 -6.087 13.419 1.00 34.31 C ATOM 270 CE1 TYR A 18 3.024 -6.807 11.633 1.00 35.33 C ATOM 271 CE2 TYR A 18 2.031 -6.977 13.804 1.00 51.41 C ATOM 272 CZ TYR A 18 3.017 -7.334 12.908 1.00 43.11 C ATOM 273 OH TYR A 18 3.999 -8.220 13.287 1.00 52.12 O ATOM 0 H TYR A 18 -2.511 -3.650 11.098 1.00 71.41 H new ATOM 0 HA TYR A 18 -0.627 -5.621 9.943 1.00 33.12 H new ATOM 0 HB2 TYR A 18 0.414 -3.726 11.208 1.00 24.12 H new ATOM 0 HB3 TYR A 18 -0.531 -4.170 12.616 1.00 24.12 H new ATOM 0 HD1 TYR A 18 2.045 -5.506 10.258 1.00 54.14 H new ATOM 0 HD2 TYR A 18 0.277 -5.811 14.124 1.00 34.31 H new ATOM 0 HE1 TYR A 18 3.797 -7.088 10.933 1.00 35.33 H new ATOM 0 HE2 TYR A 18 2.028 -7.391 14.801 1.00 51.41 H new ATOM 0 HH TYR A 18 3.850 -8.496 14.216 1.00 52.12 H new TER 283 TYR A 18