USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=8 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 Set 1.1: A 5 LYS NZ :NH3+ -121:sc= -0.067 (180deg=-1.12) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 167:sc= 0.15 (180deg=0.112) USER MOD Single : A 3 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0322) USER MOD Single : A 9 ASN : amide:sc= -0.0764 X(o=-0.076,f=-0.076) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 4.678 0.595 12.787 1.00 42.11 N ATOM 2 CA ASP A 1 4.352 1.363 11.591 1.00 52.31 C ATOM 3 C ASP A 1 3.948 0.440 10.445 1.00 13.25 C ATOM 4 O ASP A 1 3.916 -0.781 10.600 1.00 44.55 O ATOM 5 CB ASP A 1 5.544 2.226 11.172 1.00 62.43 C ATOM 6 CG ASP A 1 5.689 3.469 12.028 1.00 71.32 C ATOM 7 OD1 ASP A 1 5.571 3.354 13.266 1.00 62.01 O ATOM 8 OD2 ASP A 1 5.921 4.556 11.459 1.00 24.32 O ATOM 0 H1 ASP A 1 5.155 1.211 13.476 1.00 42.11 H new ATOM 0 H2 ASP A 1 3.804 0.218 13.207 1.00 42.11 H new ATOM 0 H3 ASP A 1 5.307 -0.193 12.533 1.00 42.11 H new ATOM 0 HA ASP A 1 3.508 2.012 11.825 1.00 52.31 H new ATOM 0 HB2 ASP A 1 6.457 1.635 11.237 1.00 62.43 H new ATOM 0 HB3 ASP A 1 5.428 2.519 10.128 1.00 62.43 H new ATOM 13 N CYS A 2 3.639 1.033 9.297 1.00 35.42 N ATOM 14 CA CYS A 2 3.235 0.265 8.126 1.00 43.34 C ATOM 15 C CYS A 2 3.869 0.832 6.858 1.00 33.21 C ATOM 16 O CYS A 2 4.123 2.033 6.761 1.00 22.23 O ATOM 17 CB CYS A 2 1.711 0.265 7.990 1.00 11.03 C ATOM 18 SG CYS A 2 0.986 1.919 7.747 1.00 63.52 S ATOM 0 H CYS A 2 3.661 2.043 9.153 1.00 35.42 H new ATOM 0 HA CYS A 2 3.581 -0.760 8.258 1.00 43.34 H new ATOM 0 HB2 CYS A 2 1.432 -0.369 7.149 1.00 11.03 H new ATOM 0 HB3 CYS A 2 1.277 -0.182 8.884 1.00 11.03 H new ATOM 23 N LYS A 3 4.121 -0.039 5.888 1.00 23.50 N ATOM 24 CA LYS A 3 4.724 0.372 4.626 1.00 11.20 C ATOM 25 C LYS A 3 3.707 0.306 3.491 1.00 61.24 C ATOM 26 O LYS A 3 2.912 -0.630 3.411 1.00 24.32 O ATOM 27 CB LYS A 3 5.929 -0.514 4.299 1.00 14.01 C ATOM 28 CG LYS A 3 7.203 -0.096 5.012 1.00 12.14 C ATOM 29 CD LYS A 3 7.879 1.069 4.310 1.00 53.01 C ATOM 30 CE LYS A 3 9.074 1.579 5.100 1.00 43.22 C ATOM 31 NZ LYS A 3 8.656 2.348 6.304 1.00 53.44 N ATOM 0 H LYS A 3 3.917 -1.036 5.952 1.00 23.50 H new ATOM 0 HA LYS A 3 5.059 1.404 4.731 1.00 11.20 H new ATOM 0 HB2 LYS A 3 5.695 -1.544 4.566 1.00 14.01 H new ATOM 0 HB3 LYS A 3 6.102 -0.495 3.223 1.00 14.01 H new ATOM 0 HG2 LYS A 3 6.971 0.183 6.040 1.00 12.14 H new ATOM 0 HG3 LYS A 3 7.889 -0.942 5.058 1.00 12.14 H new ATOM 0 HD2 LYS A 3 8.204 0.758 3.317 1.00 53.01 H new ATOM 0 HD3 LYS A 3 7.161 1.878 4.172 1.00 53.01 H new ATOM 0 HE2 LYS A 3 9.694 0.736 5.405 1.00 43.22 H new ATOM 0 HE3 LYS A 3 9.689 2.212 4.460 1.00 43.22 H new ATOM 0 HZ1 LYS A 3 9.496 2.750 6.768 1.00 53.44 H new ATOM 0 HZ2 LYS A 3 8.016 3.117 6.020 1.00 53.44 H new ATOM 0 HZ3 LYS A 3 8.164 1.715 6.966 1.00 53.44 H new ATOM 45 N ARG A 4 3.741 1.304 2.614 1.00 72.23 N ATOM 46 CA ARG A 4 2.823 1.358 1.482 1.00 61.20 C ATOM 47 C ARG A 4 3.080 0.203 0.518 1.00 43.32 C ATOM 48 O ARG A 4 4.228 -0.158 0.257 1.00 51.33 O ATOM 49 CB ARG A 4 2.963 2.692 0.747 1.00 33.33 C ATOM 50 CG ARG A 4 2.073 3.790 1.304 1.00 13.44 C ATOM 51 CD ARG A 4 2.714 4.474 2.502 1.00 31.24 C ATOM 52 NE ARG A 4 3.843 5.315 2.112 1.00 33.13 N ATOM 53 CZ ARG A 4 4.664 5.891 2.982 1.00 3.23 C ATOM 54 NH1 ARG A 4 4.484 5.718 4.285 1.00 54.50 N ATOM 55 NH2 ARG A 4 5.669 6.643 2.551 1.00 74.44 N ATOM 0 H ARG A 4 4.394 2.086 2.665 1.00 72.23 H new ATOM 0 HA ARG A 4 1.807 1.268 1.866 1.00 61.20 H new ATOM 0 HB2 ARG A 4 4.002 3.018 0.797 1.00 33.33 H new ATOM 0 HB3 ARG A 4 2.726 2.543 -0.307 1.00 33.33 H new ATOM 0 HG2 ARG A 4 1.874 4.527 0.527 1.00 13.44 H new ATOM 0 HG3 ARG A 4 1.112 3.367 1.596 1.00 13.44 H new ATOM 0 HD2 ARG A 4 1.968 5.082 3.014 1.00 31.24 H new ATOM 0 HD3 ARG A 4 3.052 3.720 3.212 1.00 31.24 H new ATOM 0 HE ARG A 4 4.010 5.468 1.117 1.00 33.13 H new ATOM 0 HH11 ARG A 4 3.713 5.141 4.621 1.00 54.50 H new ATOM 0 HH12 ARG A 4 5.117 6.162 4.951 1.00 54.50 H new ATOM 0 HH21 ARG A 4 5.811 6.779 1.550 1.00 74.44 H new ATOM 0 HH22 ARG A 4 6.299 7.085 3.221 1.00 74.44 H new ATOM 69 N LYS A 5 2.004 -0.372 -0.009 1.00 31.02 N ATOM 70 CA LYS A 5 2.112 -1.484 -0.945 1.00 20.33 C ATOM 71 C LYS A 5 1.852 -1.019 -2.374 1.00 40.04 C ATOM 72 O LYS A 5 0.811 -0.430 -2.667 1.00 33.55 O ATOM 73 CB LYS A 5 1.124 -2.592 -0.570 1.00 2.24 C ATOM 74 CG LYS A 5 1.191 -2.996 0.893 1.00 63.11 C ATOM 75 CD LYS A 5 0.507 -4.332 1.133 1.00 11.42 C ATOM 76 CE LYS A 5 -1.004 -4.215 1.003 1.00 34.23 C ATOM 77 NZ LYS A 5 -1.458 -4.416 -0.401 1.00 24.15 N ATOM 0 H LYS A 5 1.047 -0.086 0.197 1.00 31.02 H new ATOM 0 HA LYS A 5 3.127 -1.877 -0.888 1.00 20.33 H new ATOM 0 HB2 LYS A 5 0.112 -2.258 -0.800 1.00 2.24 H new ATOM 0 HB3 LYS A 5 1.320 -3.467 -1.189 1.00 2.24 H new ATOM 0 HG2 LYS A 5 2.233 -3.058 1.207 1.00 63.11 H new ATOM 0 HG3 LYS A 5 0.718 -2.228 1.506 1.00 63.11 H new ATOM 0 HD2 LYS A 5 0.879 -5.066 0.418 1.00 11.42 H new ATOM 0 HD3 LYS A 5 0.761 -4.698 2.128 1.00 11.42 H new ATOM 0 HE2 LYS A 5 -1.482 -4.952 1.648 1.00 34.23 H new ATOM 0 HE3 LYS A 5 -1.323 -3.232 1.351 1.00 34.23 H new ATOM 0 HZ1 LYS A 5 -1.966 -3.569 -0.726 1.00 24.15 H new ATOM 0 HZ2 LYS A 5 -0.633 -4.581 -1.012 1.00 24.15 H new ATOM 0 HZ3 LYS A 5 -2.092 -5.239 -0.446 1.00 24.15 H new ATOM 91 N VAL A 6 2.804 -1.289 -3.262 1.00 2.33 N ATOM 92 CA VAL A 6 2.676 -0.901 -4.662 1.00 4.53 C ATOM 93 C VAL A 6 1.951 -1.974 -5.466 1.00 11.42 C ATOM 94 O VAL A 6 2.269 -3.159 -5.368 1.00 30.21 O ATOM 95 CB VAL A 6 4.054 -0.639 -5.299 1.00 64.53 C ATOM 96 CG1 VAL A 6 4.903 -1.902 -5.271 1.00 44.44 C ATOM 97 CG2 VAL A 6 3.894 -0.127 -6.723 1.00 34.13 C ATOM 0 H VAL A 6 3.672 -1.775 -3.037 1.00 2.33 H new ATOM 0 HA VAL A 6 2.093 0.020 -4.684 1.00 4.53 H new ATOM 0 HB VAL A 6 4.565 0.128 -4.717 1.00 64.53 H new ATOM 0 HG11 VAL A 6 5.873 -1.699 -5.725 1.00 44.44 H new ATOM 0 HG12 VAL A 6 5.045 -2.222 -4.239 1.00 44.44 H new ATOM 0 HG13 VAL A 6 4.400 -2.691 -5.829 1.00 44.44 H new ATOM 0 HG21 VAL A 6 4.877 0.053 -7.158 1.00 34.13 H new ATOM 0 HG22 VAL A 6 3.364 -0.870 -7.319 1.00 34.13 H new ATOM 0 HG23 VAL A 6 3.326 0.803 -6.714 1.00 34.13 H new ATOM 107 N TYR A 7 0.975 -1.549 -6.261 1.00 65.43 N ATOM 108 CA TYR A 7 0.202 -2.475 -7.082 1.00 5.14 C ATOM 109 C TYR A 7 0.718 -2.490 -8.518 1.00 3.35 C ATOM 110 O TYR A 7 1.403 -1.572 -8.968 1.00 52.43 O ATOM 111 CB TYR A 7 -1.278 -2.091 -7.063 1.00 33.10 C ATOM 112 CG TYR A 7 -2.050 -2.709 -5.920 1.00 11.40 C ATOM 113 CD1 TYR A 7 -2.021 -4.081 -5.698 1.00 1.44 C ATOM 114 CD2 TYR A 7 -2.809 -1.923 -5.062 1.00 42.51 C ATOM 115 CE1 TYR A 7 -2.725 -4.650 -4.654 1.00 24.25 C ATOM 116 CE2 TYR A 7 -3.514 -2.483 -4.015 1.00 51.50 C ATOM 117 CZ TYR A 7 -3.470 -3.847 -3.815 1.00 43.11 C ATOM 118 OH TYR A 7 -4.172 -4.409 -2.774 1.00 73.33 O ATOM 0 H TYR A 7 0.700 -0.571 -6.355 1.00 65.43 H new ATOM 0 HA TYR A 7 0.316 -3.475 -6.664 1.00 5.14 H new ATOM 0 HB2 TYR A 7 -1.362 -1.006 -7.002 1.00 33.10 H new ATOM 0 HB3 TYR A 7 -1.735 -2.394 -8.005 1.00 33.10 H new ATOM 0 HD1 TYR A 7 -1.439 -4.713 -6.352 1.00 1.44 H new ATOM 0 HD2 TYR A 7 -2.848 -0.855 -5.217 1.00 42.51 H new ATOM 0 HE1 TYR A 7 -2.692 -5.718 -4.496 1.00 24.25 H new ATOM 0 HE2 TYR A 7 -4.097 -1.856 -3.356 1.00 51.50 H new ATOM 0 HH TYR A 7 -4.642 -3.706 -2.279 1.00 73.33 H new ATOM 128 N PRO A 8 0.381 -3.559 -9.254 1.00 51.45 N ATOM 129 CA PRO A 8 0.797 -3.721 -10.651 1.00 14.00 C ATOM 130 C PRO A 8 0.098 -2.736 -11.582 1.00 0.21 C ATOM 131 O PRO A 8 0.563 -2.480 -12.691 1.00 51.53 O ATOM 132 CB PRO A 8 0.380 -5.156 -10.981 1.00 1.10 C ATOM 133 CG PRO A 8 -0.739 -5.450 -10.043 1.00 74.32 C ATOM 134 CD PRO A 8 -0.433 -4.691 -8.782 1.00 14.21 C ATOM 0 HA PRO A 8 1.862 -3.531 -10.784 1.00 14.00 H new ATOM 0 HB2 PRO A 8 0.061 -5.247 -12.019 1.00 1.10 H new ATOM 0 HB3 PRO A 8 1.208 -5.851 -10.840 1.00 1.10 H new ATOM 0 HG2 PRO A 8 -1.694 -5.137 -10.465 1.00 74.32 H new ATOM 0 HG3 PRO A 8 -0.813 -6.520 -9.846 1.00 74.32 H new ATOM 0 HD2 PRO A 8 -1.343 -4.353 -8.286 1.00 14.21 H new ATOM 0 HD3 PRO A 8 0.111 -5.306 -8.065 1.00 14.21 H new ATOM 142 N ASN A 9 -1.022 -2.185 -11.122 1.00 63.45 N ATOM 143 CA ASN A 9 -1.785 -1.228 -11.915 1.00 45.22 C ATOM 144 C ASN A 9 -1.020 0.084 -12.066 1.00 2.02 C ATOM 145 O ASN A 9 -1.299 0.876 -12.965 1.00 4.14 O ATOM 146 CB ASN A 9 -3.145 -0.967 -11.266 1.00 31.41 C ATOM 147 CG ASN A 9 -3.937 0.102 -11.995 1.00 32.24 C ATOM 148 OD1 ASN A 9 -4.345 -0.085 -13.141 1.00 72.41 O ATOM 149 ND2 ASN A 9 -4.158 1.230 -11.330 1.00 12.11 N ATOM 0 H ASN A 9 -1.420 -2.385 -10.205 1.00 63.45 H new ATOM 0 HA ASN A 9 -1.939 -1.655 -12.906 1.00 45.22 H new ATOM 0 HB2 ASN A 9 -3.720 -1.893 -11.248 1.00 31.41 H new ATOM 0 HB3 ASN A 9 -2.998 -0.663 -10.230 1.00 31.41 H new ATOM 0 HD21 ASN A 9 -4.685 1.985 -11.768 1.00 12.11 H new ATOM 0 HD22 ASN A 9 -3.801 1.341 -10.381 1.00 12.11 H new ATOM 156 N GLY A 10 -0.054 0.305 -11.180 1.00 11.13 N ATOM 157 CA GLY A 10 0.736 1.522 -11.232 1.00 41.13 C ATOM 158 C GLY A 10 0.370 2.499 -10.133 1.00 32.13 C ATOM 159 O GLY A 10 0.866 3.625 -10.102 1.00 13.01 O ATOM 0 H GLY A 10 0.196 -0.336 -10.427 1.00 11.13 H new ATOM 0 HA2 GLY A 10 1.793 1.269 -11.151 1.00 41.13 H new ATOM 0 HA3 GLY A 10 0.596 2.001 -12.201 1.00 41.13 H new ATOM 163 N SER A 11 -0.503 2.068 -9.226 1.00 73.13 N ATOM 164 CA SER A 11 -0.940 2.915 -8.122 1.00 71.25 C ATOM 165 C SER A 11 -0.500 2.331 -6.783 1.00 41.31 C ATOM 166 O SER A 11 -0.048 1.188 -6.710 1.00 53.45 O ATOM 167 CB SER A 11 -2.461 3.076 -8.146 1.00 65.23 C ATOM 168 OG SER A 11 -2.854 4.295 -7.542 1.00 32.23 O ATOM 0 H SER A 11 -0.921 1.138 -9.235 1.00 73.13 H new ATOM 0 HA SER A 11 -0.476 3.894 -8.242 1.00 71.25 H new ATOM 0 HB2 SER A 11 -2.817 3.045 -9.176 1.00 65.23 H new ATOM 0 HB3 SER A 11 -2.927 2.241 -7.623 1.00 65.23 H new ATOM 0 HG SER A 11 -3.830 4.375 -7.572 1.00 32.23 H new ATOM 174 N ILE A 12 -0.634 3.126 -5.726 1.00 62.12 N ATOM 175 CA ILE A 12 -0.251 2.688 -4.390 1.00 1.33 C ATOM 176 C ILE A 12 -1.475 2.511 -3.498 1.00 51.50 C ATOM 177 O ILE A 12 -2.455 3.248 -3.617 1.00 64.12 O ATOM 178 CB ILE A 12 0.714 3.688 -3.725 1.00 64.13 C ATOM 179 CG1 ILE A 12 1.898 3.979 -4.650 1.00 74.04 C ATOM 180 CG2 ILE A 12 1.200 3.147 -2.389 1.00 72.04 C ATOM 181 CD1 ILE A 12 2.685 2.745 -5.031 1.00 24.12 C ATOM 0 H ILE A 12 -1.004 4.075 -5.769 1.00 62.12 H new ATOM 0 HA ILE A 12 0.254 1.729 -4.505 1.00 1.33 H new ATOM 0 HB ILE A 12 0.180 4.621 -3.544 1.00 64.13 H new ATOM 0 HG12 ILE A 12 1.531 4.460 -5.557 1.00 74.04 H new ATOM 0 HG13 ILE A 12 2.565 4.689 -4.161 1.00 74.04 H new ATOM 0 HG21 ILE A 12 1.881 3.865 -1.932 1.00 72.04 H new ATOM 0 HG22 ILE A 12 0.347 2.985 -1.730 1.00 72.04 H new ATOM 0 HG23 ILE A 12 1.721 2.203 -2.547 1.00 72.04 H new ATOM 0 HD11 ILE A 12 3.508 3.027 -5.687 1.00 24.12 H new ATOM 0 HD12 ILE A 12 3.083 2.275 -4.132 1.00 24.12 H new ATOM 0 HD13 ILE A 12 2.032 2.043 -5.549 1.00 24.12 H new ATOM 193 N SER A 13 -1.412 1.531 -2.603 1.00 53.20 N ATOM 194 CA SER A 13 -2.516 1.256 -1.691 1.00 15.03 C ATOM 195 C SER A 13 -2.482 2.202 -0.494 1.00 63.15 C ATOM 196 O SER A 13 -1.412 2.604 -0.037 1.00 42.13 O ATOM 197 CB SER A 13 -2.458 -0.195 -1.210 1.00 15.41 C ATOM 198 OG SER A 13 -3.274 -0.385 -0.066 1.00 64.32 O ATOM 0 H SER A 13 -0.608 0.914 -2.490 1.00 53.20 H new ATOM 0 HA SER A 13 -3.449 1.416 -2.231 1.00 15.03 H new ATOM 0 HB2 SER A 13 -2.786 -0.860 -2.009 1.00 15.41 H new ATOM 0 HB3 SER A 13 -1.428 -0.463 -0.975 1.00 15.41 H new ATOM 0 HG SER A 13 -3.222 -1.320 0.221 1.00 64.32 H new ATOM 204 N ASP A 14 -3.660 2.554 0.008 1.00 14.41 N ATOM 205 CA ASP A 14 -3.767 3.452 1.151 1.00 30.04 C ATOM 206 C ASP A 14 -4.367 2.731 2.354 1.00 3.12 C ATOM 207 O ASP A 14 -5.200 3.286 3.072 1.00 73.24 O ATOM 208 CB ASP A 14 -4.620 4.670 0.793 1.00 32.35 C ATOM 209 CG ASP A 14 -6.001 4.284 0.298 1.00 64.53 C ATOM 210 OD1 ASP A 14 -6.088 3.620 -0.756 1.00 31.25 O ATOM 211 OD2 ASP A 14 -6.993 4.646 0.964 1.00 70.41 O ATOM 0 H ASP A 14 -4.555 2.231 -0.359 1.00 14.41 H new ATOM 0 HA ASP A 14 -2.763 3.786 1.414 1.00 30.04 H new ATOM 0 HB2 ASP A 14 -4.717 5.312 1.669 1.00 32.35 H new ATOM 0 HB3 ASP A 14 -4.112 5.253 0.025 1.00 32.35 H new ATOM 216 N TYR A 15 -3.938 1.492 2.569 1.00 52.41 N ATOM 217 CA TYR A 15 -4.434 0.693 3.683 1.00 55.30 C ATOM 218 C TYR A 15 -3.289 0.242 4.583 1.00 34.14 C ATOM 219 O TYR A 15 -2.174 0.006 4.118 1.00 62.51 O ATOM 220 CB TYR A 15 -5.200 -0.524 3.163 1.00 34.13 C ATOM 221 CG TYR A 15 -5.824 -1.360 4.258 1.00 71.21 C ATOM 222 CD1 TYR A 15 -7.083 -1.055 4.760 1.00 35.13 C ATOM 223 CD2 TYR A 15 -5.153 -2.454 4.792 1.00 54.33 C ATOM 224 CE1 TYR A 15 -7.657 -1.816 5.761 1.00 52.32 C ATOM 225 CE2 TYR A 15 -5.720 -3.221 5.791 1.00 11.35 C ATOM 226 CZ TYR A 15 -6.972 -2.897 6.273 1.00 61.04 C ATOM 227 OH TYR A 15 -7.539 -3.658 7.270 1.00 12.40 O ATOM 0 H TYR A 15 -3.247 1.019 1.986 1.00 52.41 H new ATOM 0 HA TYR A 15 -5.109 1.315 4.271 1.00 55.30 H new ATOM 0 HB2 TYR A 15 -5.983 -0.187 2.484 1.00 34.13 H new ATOM 0 HB3 TYR A 15 -4.522 -1.149 2.582 1.00 34.13 H new ATOM 0 HD1 TYR A 15 -7.623 -0.209 4.361 1.00 35.13 H new ATOM 0 HD2 TYR A 15 -4.172 -2.709 4.419 1.00 54.33 H new ATOM 0 HE1 TYR A 15 -8.637 -1.565 6.140 1.00 52.32 H new ATOM 0 HE2 TYR A 15 -5.186 -4.070 6.193 1.00 11.35 H new ATOM 0 HH TYR A 15 -6.926 -4.382 7.518 1.00 12.40 H new ATOM 237 N CYS A 16 -3.573 0.123 5.876 1.00 24.01 N ATOM 238 CA CYS A 16 -2.568 -0.301 6.844 1.00 70.21 C ATOM 239 C CYS A 16 -3.180 -1.224 7.894 1.00 11.23 C ATOM 240 O CYS A 16 -4.351 -1.087 8.248 1.00 0.34 O ATOM 241 CB CYS A 16 -1.939 0.917 7.523 1.00 34.44 C ATOM 242 SG CYS A 16 -0.612 1.705 6.557 1.00 50.32 S ATOM 0 H CYS A 16 -4.491 0.314 6.278 1.00 24.01 H new ATOM 0 HA CYS A 16 -1.793 -0.851 6.310 1.00 70.21 H new ATOM 0 HB2 CYS A 16 -2.718 1.654 7.718 1.00 34.44 H new ATOM 0 HB3 CYS A 16 -1.538 0.614 8.490 1.00 34.44 H new ATOM 247 N GLU A 17 -2.379 -2.163 8.388 1.00 55.00 N ATOM 248 CA GLU A 17 -2.843 -3.108 9.397 1.00 63.23 C ATOM 249 C GLU A 17 -2.249 -2.779 10.764 1.00 52.40 C ATOM 250 O GLU A 17 -1.030 -2.755 10.935 1.00 61.04 O ATOM 251 CB GLU A 17 -2.469 -4.538 8.998 1.00 32.00 C ATOM 252 CG GLU A 17 -2.990 -5.593 9.959 1.00 50.10 C ATOM 253 CD GLU A 17 -4.504 -5.613 10.040 1.00 2.40 C ATOM 254 OE1 GLU A 17 -5.146 -5.990 9.037 1.00 31.43 O ATOM 255 OE2 GLU A 17 -5.047 -5.251 11.104 1.00 4.44 O ATOM 0 H GLU A 17 -1.407 -2.289 8.106 1.00 55.00 H new ATOM 0 HA GLU A 17 -3.928 -3.028 9.462 1.00 63.23 H new ATOM 0 HB2 GLU A 17 -2.859 -4.742 8.001 1.00 32.00 H new ATOM 0 HB3 GLU A 17 -1.384 -4.618 8.938 1.00 32.00 H new ATOM 0 HG2 GLU A 17 -2.634 -6.574 9.644 1.00 50.10 H new ATOM 0 HG3 GLU A 17 -2.579 -5.409 10.952 1.00 50.10 H new ATOM 262 N TYR A 18 -3.121 -2.525 11.735 1.00 62.32 N ATOM 263 CA TYR A 18 -2.684 -2.194 13.086 1.00 53.32 C ATOM 264 C TYR A 18 -3.290 -3.154 14.104 1.00 35.51 C ATOM 265 O TYR A 18 -2.591 -3.984 14.682 1.00 40.14 O ATOM 266 CB TYR A 18 -3.071 -0.755 13.431 1.00 21.33 C ATOM 267 CG TYR A 18 -4.552 -0.478 13.297 1.00 51.30 C ATOM 268 CD1 TYR A 18 -5.107 -0.139 12.070 1.00 64.43 C ATOM 269 CD2 TYR A 18 -5.395 -0.552 14.399 1.00 20.32 C ATOM 270 CE1 TYR A 18 -6.459 0.116 11.942 1.00 24.41 C ATOM 271 CE2 TYR A 18 -6.748 -0.300 14.282 1.00 70.15 C ATOM 272 CZ TYR A 18 -7.276 0.033 13.051 1.00 64.31 C ATOM 273 OH TYR A 18 -8.623 0.286 12.930 1.00 42.33 O ATOM 0 H TYR A 18 -4.133 -2.542 11.611 1.00 62.32 H new ATOM 0 HA TYR A 18 -1.599 -2.290 13.124 1.00 53.32 H new ATOM 0 HB2 TYR A 18 -2.760 -0.539 14.453 1.00 21.33 H new ATOM 0 HB3 TYR A 18 -2.522 -0.074 12.781 1.00 21.33 H new ATOM 0 HD1 TYR A 18 -4.470 -0.073 11.200 1.00 64.43 H new ATOM 0 HD2 TYR A 18 -4.985 -0.811 15.364 1.00 20.32 H new ATOM 0 HE1 TYR A 18 -6.874 0.379 10.980 1.00 24.41 H new ATOM 0 HE2 TYR A 18 -7.389 -0.363 15.149 1.00 70.15 H new ATOM 0 HH TYR A 18 -9.055 0.184 13.804 1.00 42.33 H new TER 283 TYR A 18