USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=7 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+ -173:sc= 0.244 (180deg=0.196) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= -0.0277 (180deg=-0.297) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0826 K(o=-0.083,f=-1.8!) USER MOD Single : A 11 SER OG : rot 180:sc=-0.00837 USER MOD Single : A 13 SER OG : rot -42:sc= 1.39 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 4.067 4.732 11.736 1.00 22.24 N ATOM 2 CA ASP A 1 4.943 3.832 10.995 1.00 44.31 C ATOM 3 C ASP A 1 4.141 2.721 10.325 1.00 54.52 C ATOM 4 O ASP A 1 3.694 1.781 10.983 1.00 64.43 O ATOM 5 CB ASP A 1 5.996 3.228 11.926 1.00 74.22 C ATOM 6 CG ASP A 1 6.829 4.286 12.623 1.00 53.14 C ATOM 7 OD1 ASP A 1 6.732 5.468 12.232 1.00 2.11 O ATOM 8 OD2 ASP A 1 7.577 3.933 13.558 1.00 74.32 O ATOM 0 H1 ASP A 1 4.617 5.544 12.084 1.00 22.24 H new ATOM 0 H2 ASP A 1 3.308 5.070 11.111 1.00 22.24 H new ATOM 0 H3 ASP A 1 3.651 4.225 12.543 1.00 22.24 H new ATOM 0 HA ASP A 1 5.445 4.411 10.220 1.00 44.31 H new ATOM 0 HB2 ASP A 1 5.502 2.608 12.674 1.00 74.22 H new ATOM 0 HB3 ASP A 1 6.652 2.574 11.352 1.00 74.22 H new ATOM 13 N CYS A 2 3.960 2.836 9.013 1.00 3.35 N ATOM 14 CA CYS A 2 3.210 1.843 8.254 1.00 42.33 C ATOM 15 C CYS A 2 3.970 1.434 6.996 1.00 62.34 C ATOM 16 O CYS A 2 4.641 2.252 6.367 1.00 54.32 O ATOM 17 CB CYS A 2 1.834 2.393 7.875 1.00 14.34 C ATOM 18 SG CYS A 2 0.677 1.134 7.249 1.00 53.34 S ATOM 0 H CYS A 2 4.323 3.608 8.454 1.00 3.35 H new ATOM 0 HA CYS A 2 3.081 0.962 8.883 1.00 42.33 H new ATOM 0 HB2 CYS A 2 1.393 2.874 8.749 1.00 14.34 H new ATOM 0 HB3 CYS A 2 1.960 3.165 7.116 1.00 14.34 H new ATOM 23 N LYS A 3 3.860 0.160 6.633 1.00 12.52 N ATOM 24 CA LYS A 3 4.534 -0.360 5.450 1.00 23.43 C ATOM 25 C LYS A 3 3.769 0.006 4.182 1.00 0.10 C ATOM 26 O LYS A 3 2.542 0.117 4.197 1.00 44.51 O ATOM 27 CB LYS A 3 4.681 -1.880 5.548 1.00 32.34 C ATOM 28 CG LYS A 3 5.870 -2.428 4.779 1.00 1.15 C ATOM 29 CD LYS A 3 7.120 -2.473 5.643 1.00 21.23 C ATOM 30 CE LYS A 3 7.088 -3.649 6.608 1.00 14.12 C ATOM 31 NZ LYS A 3 8.445 -3.982 7.122 1.00 74.22 N ATOM 0 H LYS A 3 3.310 -0.532 7.142 1.00 12.52 H new ATOM 0 HA LYS A 3 5.524 0.093 5.399 1.00 23.43 H new ATOM 0 HB2 LYS A 3 4.777 -2.160 6.597 1.00 32.34 H new ATOM 0 HB3 LYS A 3 3.771 -2.349 5.175 1.00 32.34 H new ATOM 0 HG2 LYS A 3 5.640 -3.430 4.418 1.00 1.15 H new ATOM 0 HG3 LYS A 3 6.055 -1.807 3.902 1.00 1.15 H new ATOM 0 HD2 LYS A 3 8.001 -2.547 5.006 1.00 21.23 H new ATOM 0 HD3 LYS A 3 7.210 -1.543 6.204 1.00 21.23 H new ATOM 0 HE2 LYS A 3 6.430 -3.414 7.445 1.00 14.12 H new ATOM 0 HE3 LYS A 3 6.666 -4.520 6.106 1.00 14.12 H new ATOM 0 HZ1 LYS A 3 8.380 -4.788 7.776 1.00 74.22 H new ATOM 0 HZ2 LYS A 3 9.066 -4.231 6.326 1.00 74.22 H new ATOM 0 HZ3 LYS A 3 8.838 -3.160 7.624 1.00 74.22 H new ATOM 45 N ARG A 4 4.500 0.192 3.088 1.00 60.31 N ATOM 46 CA ARG A 4 3.889 0.545 1.812 1.00 20.21 C ATOM 47 C ARG A 4 3.983 -0.614 0.824 1.00 11.02 C ATOM 48 O ARG A 4 5.019 -1.272 0.719 1.00 11.20 O ATOM 49 CB ARG A 4 4.565 1.785 1.225 1.00 71.22 C ATOM 50 CG ARG A 4 6.083 1.740 1.291 1.00 32.12 C ATOM 51 CD ARG A 4 6.603 2.355 2.581 1.00 14.33 C ATOM 52 NE ARG A 4 6.859 3.787 2.440 1.00 34.03 N ATOM 53 CZ ARG A 4 7.376 4.539 3.405 1.00 52.21 C ATOM 54 NH1 ARG A 4 7.690 3.999 4.574 1.00 3.54 N ATOM 55 NH2 ARG A 4 7.578 5.834 3.201 1.00 2.23 N ATOM 0 H ARG A 4 5.516 0.104 3.059 1.00 60.31 H new ATOM 0 HA ARG A 4 2.836 0.763 1.990 1.00 20.21 H new ATOM 0 HB2 ARG A 4 4.258 1.898 0.185 1.00 71.22 H new ATOM 0 HB3 ARG A 4 4.213 2.668 1.759 1.00 71.22 H new ATOM 0 HG2 ARG A 4 6.421 0.706 1.217 1.00 32.12 H new ATOM 0 HG3 ARG A 4 6.501 2.274 0.438 1.00 32.12 H new ATOM 0 HD2 ARG A 4 5.877 2.193 3.378 1.00 14.33 H new ATOM 0 HD3 ARG A 4 7.522 1.850 2.879 1.00 14.33 H new ATOM 0 HE ARG A 4 6.628 4.233 1.552 1.00 34.03 H new ATOM 0 HH11 ARG A 4 7.535 3.004 4.734 1.00 3.54 H new ATOM 0 HH12 ARG A 4 8.087 4.579 5.313 1.00 3.54 H new ATOM 0 HH21 ARG A 4 7.336 6.253 2.303 1.00 2.23 H new ATOM 0 HH22 ARG A 4 7.975 6.411 3.942 1.00 2.23 H new ATOM 69 N LYS A 5 2.895 -0.860 0.104 1.00 54.22 N ATOM 70 CA LYS A 5 2.853 -1.939 -0.877 1.00 30.30 C ATOM 71 C LYS A 5 2.425 -1.416 -2.245 1.00 3.04 C ATOM 72 O LYS A 5 1.458 -0.663 -2.358 1.00 75.51 O ATOM 73 CB LYS A 5 1.891 -3.037 -0.416 1.00 73.44 C ATOM 74 CG LYS A 5 2.249 -4.418 -0.938 1.00 42.53 C ATOM 75 CD LYS A 5 1.725 -4.633 -2.348 1.00 33.34 C ATOM 76 CE LYS A 5 1.549 -6.113 -2.657 1.00 33.04 C ATOM 77 NZ LYS A 5 0.422 -6.709 -1.886 1.00 61.34 N ATOM 0 H LYS A 5 2.029 -0.327 0.181 1.00 54.22 H new ATOM 0 HA LYS A 5 3.857 -2.355 -0.965 1.00 30.30 H new ATOM 0 HB2 LYS A 5 1.877 -3.062 0.674 1.00 73.44 H new ATOM 0 HB3 LYS A 5 0.882 -2.785 -0.742 1.00 73.44 H new ATOM 0 HG2 LYS A 5 3.332 -4.542 -0.928 1.00 42.53 H new ATOM 0 HG3 LYS A 5 1.835 -5.178 -0.275 1.00 42.53 H new ATOM 0 HD2 LYS A 5 0.771 -4.120 -2.465 1.00 33.34 H new ATOM 0 HD3 LYS A 5 2.415 -4.190 -3.066 1.00 33.34 H new ATOM 0 HE2 LYS A 5 1.368 -6.243 -3.724 1.00 33.04 H new ATOM 0 HE3 LYS A 5 2.471 -6.645 -2.423 1.00 33.04 H new ATOM 0 HZ1 LYS A 5 0.090 -7.570 -2.366 1.00 61.34 H new ATOM 0 HZ2 LYS A 5 0.746 -6.950 -0.928 1.00 61.34 H new ATOM 0 HZ3 LYS A 5 -0.358 -6.024 -1.826 1.00 61.34 H new ATOM 91 N VAL A 6 3.153 -1.820 -3.281 1.00 40.32 N ATOM 92 CA VAL A 6 2.848 -1.393 -4.642 1.00 3.24 C ATOM 93 C VAL A 6 1.887 -2.363 -5.319 1.00 34.04 C ATOM 94 O VAL A 6 2.082 -3.578 -5.278 1.00 21.11 O ATOM 95 CB VAL A 6 4.126 -1.277 -5.493 1.00 1.31 C ATOM 96 CG1 VAL A 6 3.813 -0.654 -6.845 1.00 34.23 C ATOM 97 CG2 VAL A 6 5.183 -0.468 -4.757 1.00 44.00 C ATOM 0 H VAL A 6 3.958 -2.442 -3.204 1.00 40.32 H new ATOM 0 HA VAL A 6 2.379 -0.412 -4.569 1.00 3.24 H new ATOM 0 HB VAL A 6 4.520 -2.279 -5.664 1.00 1.31 H new ATOM 0 HG11 VAL A 6 4.728 -0.580 -7.432 1.00 34.23 H new ATOM 0 HG12 VAL A 6 3.092 -1.277 -7.374 1.00 34.23 H new ATOM 0 HG13 VAL A 6 3.395 0.342 -6.699 1.00 34.23 H new ATOM 0 HG21 VAL A 6 6.080 -0.396 -5.372 1.00 44.00 H new ATOM 0 HG22 VAL A 6 4.800 0.532 -4.555 1.00 44.00 H new ATOM 0 HG23 VAL A 6 5.428 -0.960 -3.816 1.00 44.00 H new ATOM 107 N TYR A 7 0.846 -1.819 -5.941 1.00 0.41 N ATOM 108 CA TYR A 7 -0.148 -2.636 -6.626 1.00 20.00 C ATOM 109 C TYR A 7 0.134 -2.696 -8.123 1.00 44.54 C ATOM 110 O TYR A 7 0.845 -1.859 -8.682 1.00 4.01 O ATOM 111 CB TYR A 7 -1.551 -2.080 -6.381 1.00 13.22 C ATOM 112 CG TYR A 7 -2.205 -2.616 -5.128 1.00 20.05 C ATOM 113 CD1 TYR A 7 -2.305 -3.984 -4.903 1.00 11.11 C ATOM 114 CD2 TYR A 7 -2.725 -1.756 -4.168 1.00 43.34 C ATOM 115 CE1 TYR A 7 -2.902 -4.479 -3.759 1.00 52.35 C ATOM 116 CE2 TYR A 7 -3.322 -2.242 -3.021 1.00 44.32 C ATOM 117 CZ TYR A 7 -3.408 -3.603 -2.822 1.00 61.30 C ATOM 118 OH TYR A 7 -4.004 -4.091 -1.681 1.00 52.04 O ATOM 0 H TYR A 7 0.669 -0.815 -5.985 1.00 0.41 H new ATOM 0 HA TYR A 7 -0.090 -3.647 -6.224 1.00 20.00 H new ATOM 0 HB2 TYR A 7 -1.496 -0.993 -6.315 1.00 13.22 H new ATOM 0 HB3 TYR A 7 -2.181 -2.316 -7.239 1.00 13.22 H new ATOM 0 HD1 TYR A 7 -1.909 -4.672 -5.635 1.00 11.11 H new ATOM 0 HD2 TYR A 7 -2.661 -0.689 -4.321 1.00 43.34 H new ATOM 0 HE1 TYR A 7 -2.972 -5.545 -3.600 1.00 52.35 H new ATOM 0 HE2 TYR A 7 -3.719 -1.559 -2.284 1.00 44.32 H new ATOM 0 HH TYR A 7 -4.306 -3.343 -1.124 1.00 52.04 H new ATOM 128 N PRO A 8 -0.437 -3.708 -8.793 1.00 15.22 N ATOM 129 CA PRO A 8 -0.264 -3.901 -10.235 1.00 71.12 C ATOM 130 C PRO A 8 -0.976 -2.830 -11.053 1.00 74.13 C ATOM 131 O PRO A 8 -0.644 -2.600 -12.215 1.00 71.34 O ATOM 132 CB PRO A 8 -0.894 -5.273 -10.487 1.00 70.31 C ATOM 133 CG PRO A 8 -1.882 -5.444 -9.386 1.00 62.21 C ATOM 134 CD PRO A 8 -1.298 -4.742 -8.192 1.00 41.34 C ATOM 0 HA PRO A 8 0.783 -3.836 -10.532 1.00 71.12 H new ATOM 0 HB2 PRO A 8 -1.378 -5.313 -11.463 1.00 70.31 H new ATOM 0 HB3 PRO A 8 -0.143 -6.063 -10.471 1.00 70.31 H new ATOM 0 HG2 PRO A 8 -2.847 -5.015 -9.657 1.00 62.21 H new ATOM 0 HG3 PRO A 8 -2.051 -6.500 -9.174 1.00 62.21 H new ATOM 0 HD2 PRO A 8 -2.074 -4.304 -7.564 1.00 41.34 H new ATOM 0 HD3 PRO A 8 -0.727 -5.425 -7.563 1.00 41.34 H new ATOM 142 N ASN A 9 -1.957 -2.177 -10.439 1.00 12.31 N ATOM 143 CA ASN A 9 -2.716 -1.128 -11.112 1.00 25.13 C ATOM 144 C ASN A 9 -1.841 0.094 -11.373 1.00 71.11 C ATOM 145 O ASN A 9 -2.159 0.927 -12.222 1.00 4.23 O ATOM 146 CB ASN A 9 -3.931 -0.730 -10.271 1.00 24.02 C ATOM 147 CG ASN A 9 -5.090 -1.692 -10.438 1.00 22.24 C ATOM 148 OD1 ASN A 9 -5.196 -2.386 -11.449 1.00 43.52 O ATOM 149 ND2 ASN A 9 -5.968 -1.739 -9.442 1.00 21.03 N ATOM 0 H ASN A 9 -2.245 -2.355 -9.477 1.00 12.31 H new ATOM 0 HA ASN A 9 -3.058 -1.519 -12.070 1.00 25.13 H new ATOM 0 HB2 ASN A 9 -3.644 -0.690 -9.220 1.00 24.02 H new ATOM 0 HB3 ASN A 9 -4.252 0.273 -10.553 1.00 24.02 H new ATOM 0 HD21 ASN A 9 -6.769 -2.368 -9.497 1.00 21.03 H new ATOM 0 HD22 ASN A 9 -5.841 -1.146 -8.622 1.00 21.03 H new ATOM 156 N GLY A 10 -0.738 0.194 -10.638 1.00 0.41 N ATOM 157 CA GLY A 10 0.166 1.318 -10.806 1.00 33.53 C ATOM 158 C GLY A 10 0.074 2.310 -9.664 1.00 43.12 C ATOM 159 O GLY A 10 0.692 3.374 -9.707 1.00 14.11 O ATOM 0 H GLY A 10 -0.454 -0.482 -9.929 1.00 0.41 H new ATOM 0 HA2 GLY A 10 1.189 0.950 -10.882 1.00 33.53 H new ATOM 0 HA3 GLY A 10 -0.060 1.826 -11.744 1.00 33.53 H new ATOM 163 N SER A 11 -0.699 1.963 -8.640 1.00 71.02 N ATOM 164 CA SER A 11 -0.873 2.834 -7.484 1.00 51.41 C ATOM 165 C SER A 11 -0.275 2.201 -6.232 1.00 1.43 C ATOM 166 O SER A 11 0.067 1.019 -6.223 1.00 64.33 O ATOM 167 CB SER A 11 -2.357 3.130 -7.261 1.00 1.23 C ATOM 168 OG SER A 11 -2.533 4.210 -6.360 1.00 24.22 O ATOM 0 H SER A 11 -1.215 1.085 -8.588 1.00 71.02 H new ATOM 0 HA SER A 11 -0.349 3.769 -7.682 1.00 51.41 H new ATOM 0 HB2 SER A 11 -2.831 3.366 -8.214 1.00 1.23 H new ATOM 0 HB3 SER A 11 -2.853 2.242 -6.870 1.00 1.23 H new ATOM 0 HG SER A 11 -3.490 4.380 -6.236 1.00 24.22 H new ATOM 174 N ILE A 12 -0.153 2.998 -5.174 1.00 63.44 N ATOM 175 CA ILE A 12 0.402 2.515 -3.916 1.00 13.14 C ATOM 176 C ILE A 12 -0.685 2.372 -2.855 1.00 44.20 C ATOM 177 O ILE A 12 -1.640 3.148 -2.821 1.00 64.50 O ATOM 178 CB ILE A 12 1.499 3.458 -3.386 1.00 42.34 C ATOM 179 CG1 ILE A 12 2.501 3.782 -4.496 1.00 41.44 C ATOM 180 CG2 ILE A 12 2.205 2.831 -2.194 1.00 13.21 C ATOM 181 CD1 ILE A 12 3.272 2.576 -4.986 1.00 5.34 C ATOM 0 H ILE A 12 -0.431 3.979 -5.164 1.00 63.44 H new ATOM 0 HA ILE A 12 0.840 1.538 -4.119 1.00 13.14 H new ATOM 0 HB ILE A 12 1.033 4.388 -3.059 1.00 42.34 H new ATOM 0 HG12 ILE A 12 1.969 4.228 -5.336 1.00 41.44 H new ATOM 0 HG13 ILE A 12 3.205 4.530 -4.131 1.00 41.44 H new ATOM 0 HG21 ILE A 12 2.977 3.509 -1.831 1.00 13.21 H new ATOM 0 HG22 ILE A 12 1.482 2.645 -1.400 1.00 13.21 H new ATOM 0 HG23 ILE A 12 2.662 1.889 -2.496 1.00 13.21 H new ATOM 0 HD11 ILE A 12 3.963 2.881 -5.772 1.00 5.34 H new ATOM 0 HD12 ILE A 12 3.833 2.142 -4.158 1.00 5.34 H new ATOM 0 HD13 ILE A 12 2.577 1.836 -5.381 1.00 5.34 H new ATOM 193 N SER A 13 -0.530 1.375 -1.989 1.00 0.42 N ATOM 194 CA SER A 13 -1.499 1.128 -0.927 1.00 43.30 C ATOM 195 C SER A 13 -1.486 2.262 0.094 1.00 3.34 C ATOM 196 O SER A 13 -0.458 2.548 0.708 1.00 41.01 O ATOM 197 CB SER A 13 -1.199 -0.201 -0.234 1.00 23.41 C ATOM 198 OG SER A 13 -1.258 -1.280 -1.151 1.00 70.22 O ATOM 0 H SER A 13 0.257 0.726 -2.002 1.00 0.42 H new ATOM 0 HA SER A 13 -2.491 1.079 -1.377 1.00 43.30 H new ATOM 0 HB2 SER A 13 -0.210 -0.161 0.222 1.00 23.41 H new ATOM 0 HB3 SER A 13 -1.915 -0.365 0.571 1.00 23.41 H new ATOM 0 HG SER A 13 -2.028 -1.162 -1.746 1.00 70.22 H new ATOM 204 N ASP A 14 -2.635 2.903 0.270 1.00 13.44 N ATOM 205 CA ASP A 14 -2.759 4.006 1.218 1.00 61.41 C ATOM 206 C ASP A 14 -3.201 3.498 2.587 1.00 34.40 C ATOM 207 O ASP A 14 -2.698 3.944 3.618 1.00 64.24 O ATOM 208 CB ASP A 14 -3.755 5.043 0.699 1.00 41.24 C ATOM 209 CG ASP A 14 -4.101 6.086 1.743 1.00 0.34 C ATOM 210 OD1 ASP A 14 -3.268 6.985 1.983 1.00 22.33 O ATOM 211 OD2 ASP A 14 -5.205 6.003 2.321 1.00 12.22 O ATOM 0 H ASP A 14 -3.495 2.679 -0.231 1.00 13.44 H new ATOM 0 HA ASP A 14 -1.781 4.475 1.323 1.00 61.41 H new ATOM 0 HB2 ASP A 14 -3.337 5.536 -0.179 1.00 41.24 H new ATOM 0 HB3 ASP A 14 -4.666 4.538 0.378 1.00 41.24 H new ATOM 216 N TYR A 15 -4.146 2.564 2.589 1.00 40.00 N ATOM 217 CA TYR A 15 -4.658 1.999 3.831 1.00 30.33 C ATOM 218 C TYR A 15 -3.618 1.098 4.490 1.00 73.32 C ATOM 219 O TYR A 15 -2.622 0.722 3.870 1.00 35.05 O ATOM 220 CB TYR A 15 -5.940 1.208 3.565 1.00 71.52 C ATOM 221 CG TYR A 15 -7.168 2.076 3.415 1.00 34.21 C ATOM 222 CD1 TYR A 15 -7.832 2.573 4.531 1.00 52.55 C ATOM 223 CD2 TYR A 15 -7.666 2.399 2.159 1.00 14.20 C ATOM 224 CE1 TYR A 15 -8.955 3.367 4.398 1.00 70.34 C ATOM 225 CE2 TYR A 15 -8.787 3.193 2.018 1.00 54.25 C ATOM 226 CZ TYR A 15 -9.429 3.674 3.139 1.00 3.53 C ATOM 227 OH TYR A 15 -10.546 4.465 3.003 1.00 15.23 O ATOM 0 H TYR A 15 -4.572 2.183 1.745 1.00 40.00 H new ATOM 0 HA TYR A 15 -4.881 2.822 4.510 1.00 30.33 H new ATOM 0 HB2 TYR A 15 -5.810 0.617 2.658 1.00 71.52 H new ATOM 0 HB3 TYR A 15 -6.100 0.506 4.383 1.00 71.52 H new ATOM 0 HD1 TYR A 15 -7.464 2.335 5.518 1.00 52.55 H new ATOM 0 HD2 TYR A 15 -7.168 2.023 1.278 1.00 14.20 H new ATOM 0 HE1 TYR A 15 -9.459 3.745 5.275 1.00 70.34 H new ATOM 0 HE2 TYR A 15 -9.159 3.436 1.034 1.00 54.25 H new ATOM 0 HH TYR A 15 -10.747 4.587 2.052 1.00 15.23 H new ATOM 237 N CYS A 16 -3.857 0.753 5.750 1.00 10.14 N ATOM 238 CA CYS A 16 -2.944 -0.104 6.496 1.00 23.32 C ATOM 239 C CYS A 16 -3.671 -1.326 7.047 1.00 73.44 C ATOM 240 O CYS A 16 -4.762 -1.212 7.605 1.00 61.13 O ATOM 241 CB CYS A 16 -2.297 0.678 7.642 1.00 54.34 C ATOM 242 SG CYS A 16 -1.137 1.973 7.098 1.00 75.43 S ATOM 0 H CYS A 16 -4.677 1.054 6.277 1.00 10.14 H new ATOM 0 HA CYS A 16 -2.166 -0.444 5.812 1.00 23.32 H new ATOM 0 HB2 CYS A 16 -3.082 1.138 8.242 1.00 54.34 H new ATOM 0 HB3 CYS A 16 -1.767 -0.020 8.290 1.00 54.34 H new ATOM 247 N GLU A 17 -3.059 -2.495 6.886 1.00 22.12 N ATOM 248 CA GLU A 17 -3.650 -3.739 7.367 1.00 20.04 C ATOM 249 C GLU A 17 -3.093 -4.111 8.739 1.00 73.42 C ATOM 250 O GLU A 17 -1.901 -3.952 9.000 1.00 62.43 O ATOM 251 CB GLU A 17 -3.387 -4.872 6.373 1.00 72.23 C ATOM 252 CG GLU A 17 -4.279 -6.084 6.582 1.00 32.13 C ATOM 253 CD GLU A 17 -4.205 -7.069 5.432 1.00 43.50 C ATOM 254 OE1 GLU A 17 -3.217 -7.017 4.669 1.00 2.44 O ATOM 255 OE2 GLU A 17 -5.134 -7.891 5.292 1.00 20.14 O ATOM 0 H GLU A 17 -2.155 -2.607 6.427 1.00 22.12 H new ATOM 0 HA GLU A 17 -4.726 -3.589 7.459 1.00 20.04 H new ATOM 0 HB2 GLU A 17 -3.531 -4.496 5.360 1.00 72.23 H new ATOM 0 HB3 GLU A 17 -2.345 -5.180 6.454 1.00 72.23 H new ATOM 0 HG2 GLU A 17 -3.991 -6.587 7.505 1.00 32.13 H new ATOM 0 HG3 GLU A 17 -5.310 -5.754 6.707 1.00 32.13 H new ATOM 262 N TYR A 18 -3.965 -4.606 9.609 1.00 22.03 N ATOM 263 CA TYR A 18 -3.562 -4.998 10.955 1.00 13.15 C ATOM 264 C TYR A 18 -2.595 -6.177 10.912 1.00 0.34 C ATOM 265 O TYR A 18 -2.995 -7.328 11.080 1.00 54.23 O ATOM 266 CB TYR A 18 -4.790 -5.362 11.792 1.00 53.13 C ATOM 267 CG TYR A 18 -5.881 -4.315 11.754 1.00 70.32 C ATOM 268 CD1 TYR A 18 -5.833 -3.204 12.585 1.00 34.13 C ATOM 269 CD2 TYR A 18 -6.958 -4.439 10.885 1.00 54.21 C ATOM 270 CE1 TYR A 18 -6.829 -2.245 12.555 1.00 60.33 C ATOM 271 CE2 TYR A 18 -7.957 -3.485 10.846 1.00 45.34 C ATOM 272 CZ TYR A 18 -7.888 -2.391 11.682 1.00 4.23 C ATOM 273 OH TYR A 18 -8.880 -1.438 11.647 1.00 10.55 O ATOM 0 H TYR A 18 -4.955 -4.746 9.407 1.00 22.03 H new ATOM 0 HA TYR A 18 -3.054 -4.151 11.416 1.00 13.15 H new ATOM 0 HB2 TYR A 18 -5.195 -6.309 11.435 1.00 53.13 H new ATOM 0 HB3 TYR A 18 -4.482 -5.516 12.826 1.00 53.13 H new ATOM 0 HD1 TYR A 18 -5.004 -3.087 13.267 1.00 34.13 H new ATOM 0 HD2 TYR A 18 -7.015 -5.295 10.229 1.00 54.21 H new ATOM 0 HE1 TYR A 18 -6.778 -1.388 13.210 1.00 60.33 H new ATOM 0 HE2 TYR A 18 -8.787 -3.596 10.164 1.00 45.34 H new ATOM 0 HH TYR A 18 -9.551 -1.689 10.978 1.00 10.55 H new TER 283 TYR A 18