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+ 163:sc= 0 (180deg=-0.268) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= -0.0154 (180deg=-0.218) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) 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 4.825 2.289 12.113 1.00 11.40 N ATOM 2 CA ASP A 1 5.466 1.104 11.554 1.00 52.45 C ATOM 3 C ASP A 1 4.614 0.500 10.442 1.00 64.33 C ATOM 4 O ASP A 1 4.166 -0.643 10.540 1.00 62.31 O ATOM 5 CB ASP A 1 5.709 0.065 12.649 1.00 21.02 C ATOM 6 CG ASP A 1 4.577 0.009 13.656 1.00 23.23 C ATOM 7 OD1 ASP A 1 3.529 -0.592 13.338 1.00 0.54 O ATOM 8 OD2 ASP A 1 4.740 0.565 14.762 1.00 60.20 O ATOM 0 H1 ASP A 1 5.254 2.515 13.033 1.00 11.40 H new ATOM 0 H2 ASP A 1 4.954 3.092 11.465 1.00 11.40 H new ATOM 0 H3 ASP A 1 3.809 2.107 12.240 1.00 11.40 H new ATOM 0 HA ASP A 1 6.424 1.405 11.131 1.00 52.45 H new ATOM 0 HB2 ASP A 1 5.834 -0.917 12.193 1.00 21.02 H new ATOM 0 HB3 ASP A 1 6.640 0.297 13.166 1.00 21.02 H new ATOM 13 N CYS A 2 4.393 1.274 9.384 1.00 20.45 N ATOM 14 CA CYS A 2 3.595 0.816 8.255 1.00 55.23 C ATOM 15 C CYS A 2 4.335 1.037 6.939 1.00 22.24 C ATOM 16 O CYS A 2 5.286 1.817 6.872 1.00 12.04 O ATOM 17 CB CYS A 2 2.250 1.547 8.224 1.00 63.35 C ATOM 18 SG CYS A 2 0.986 0.823 9.319 1.00 51.15 S ATOM 0 H CYS A 2 4.756 2.222 9.286 1.00 20.45 H new ATOM 0 HA CYS A 2 3.419 -0.253 8.378 1.00 55.23 H new ATOM 0 HB2 CYS A 2 2.407 2.588 8.507 1.00 63.35 H new ATOM 0 HB3 CYS A 2 1.872 1.548 7.201 1.00 63.35 H new ATOM 23 N LYS A 3 3.894 0.345 5.894 1.00 53.11 N ATOM 24 CA LYS A 3 4.513 0.466 4.579 1.00 11.25 C ATOM 25 C LYS A 3 3.461 0.415 3.476 1.00 0.04 C ATOM 26 O LYS A 3 2.694 -0.543 3.381 1.00 52.32 O ATOM 27 CB LYS A 3 5.539 -0.651 4.372 1.00 1.11 C ATOM 28 CG LYS A 3 6.295 -0.545 3.059 1.00 73.02 C ATOM 29 CD LYS A 3 7.516 0.349 3.188 1.00 10.34 C ATOM 30 CE LYS A 3 8.696 -0.401 3.788 1.00 42.53 C ATOM 31 NZ LYS A 3 9.835 0.509 4.091 1.00 60.41 N ATOM 0 H LYS A 3 3.110 -0.306 5.932 1.00 53.11 H new ATOM 0 HA LYS A 3 5.019 1.430 4.530 1.00 11.25 H new ATOM 0 HB2 LYS A 3 6.253 -0.634 5.195 1.00 1.11 H new ATOM 0 HB3 LYS A 3 5.029 -1.614 4.412 1.00 1.11 H new ATOM 0 HG2 LYS A 3 6.604 -1.539 2.735 1.00 73.02 H new ATOM 0 HG3 LYS A 3 5.633 -0.149 2.288 1.00 73.02 H new ATOM 0 HD2 LYS A 3 7.790 0.736 2.206 1.00 10.34 H new ATOM 0 HD3 LYS A 3 7.274 1.209 3.813 1.00 10.34 H new ATOM 0 HE2 LYS A 3 8.380 -0.904 4.702 1.00 42.53 H new ATOM 0 HE3 LYS A 3 9.024 -1.176 3.095 1.00 42.53 H new ATOM 0 HZ1 LYS A 3 10.619 -0.040 4.498 1.00 60.41 H new ATOM 0 HZ2 LYS A 3 10.153 0.970 3.215 1.00 60.41 H new ATOM 0 HZ3 LYS A 3 9.529 1.233 4.772 1.00 60.41 H new ATOM 45 N ARG A 4 3.432 1.451 2.644 1.00 1.43 N ATOM 46 CA ARG A 4 2.475 1.525 1.548 1.00 53.14 C ATOM 47 C ARG A 4 2.639 0.338 0.602 1.00 1.42 C ATOM 48 O ARG A 4 3.754 -0.004 0.206 1.00 55.11 O ATOM 49 CB ARG A 4 2.650 2.834 0.776 1.00 1.31 C ATOM 50 CG ARG A 4 1.901 4.007 1.389 1.00 43.33 C ATOM 51 CD ARG A 4 2.569 4.487 2.667 1.00 3.42 C ATOM 52 NE ARG A 4 3.938 4.938 2.434 1.00 5.21 N ATOM 53 CZ ARG A 4 4.244 6.114 1.896 1.00 33.33 C ATOM 54 NH1 ARG A 4 3.281 6.953 1.539 1.00 31.13 N ATOM 55 NH2 ARG A 4 5.513 6.453 1.716 1.00 2.10 N ATOM 0 H ARG A 4 4.061 2.251 2.709 1.00 1.43 H new ATOM 0 HA ARG A 4 1.472 1.494 1.973 1.00 53.14 H new ATOM 0 HB2 ARG A 4 3.711 3.078 0.726 1.00 1.31 H new ATOM 0 HB3 ARG A 4 2.307 2.690 -0.249 1.00 1.31 H new ATOM 0 HG2 ARG A 4 1.855 4.826 0.671 1.00 43.33 H new ATOM 0 HG3 ARG A 4 0.873 3.713 1.603 1.00 43.33 H new ATOM 0 HD2 ARG A 4 1.987 5.303 3.096 1.00 3.42 H new ATOM 0 HD3 ARG A 4 2.573 3.679 3.399 1.00 3.42 H new ATOM 0 HE ARG A 4 4.702 4.316 2.699 1.00 5.21 H new ATOM 0 HH11 ARG A 4 2.304 6.696 1.677 1.00 31.13 H new ATOM 0 HH12 ARG A 4 3.518 7.855 1.126 1.00 31.13 H new ATOM 0 HH21 ARG A 4 6.256 5.811 1.991 1.00 2.10 H new ATOM 0 HH22 ARG A 4 5.746 7.356 1.303 1.00 2.10 H new ATOM 69 N LYS A 5 1.522 -0.286 0.245 1.00 43.24 N ATOM 70 CA LYS A 5 1.540 -1.433 -0.655 1.00 24.45 C ATOM 71 C LYS A 5 1.448 -0.986 -2.110 1.00 11.21 C ATOM 72 O LYS A 5 0.546 -0.235 -2.483 1.00 25.52 O ATOM 73 CB LYS A 5 0.386 -2.382 -0.328 1.00 35.33 C ATOM 74 CG LYS A 5 0.450 -2.958 1.077 1.00 2.45 C ATOM 75 CD LYS A 5 1.459 -4.090 1.170 1.00 55.40 C ATOM 76 CE LYS A 5 1.456 -4.726 2.552 1.00 71.51 C ATOM 77 NZ LYS A 5 0.166 -5.410 2.844 1.00 33.24 N ATOM 0 H LYS A 5 0.592 -0.016 0.565 1.00 43.24 H new ATOM 0 HA LYS A 5 2.485 -1.958 -0.514 1.00 24.45 H new ATOM 0 HB2 LYS A 5 -0.557 -1.849 -0.450 1.00 35.33 H new ATOM 0 HB3 LYS A 5 0.385 -3.201 -1.047 1.00 35.33 H new ATOM 0 HG2 LYS A 5 0.719 -2.171 1.782 1.00 2.45 H new ATOM 0 HG3 LYS A 5 -0.535 -3.323 1.367 1.00 2.45 H new ATOM 0 HD2 LYS A 5 1.229 -4.846 0.420 1.00 55.40 H new ATOM 0 HD3 LYS A 5 2.456 -3.710 0.945 1.00 55.40 H new ATOM 0 HE2 LYS A 5 2.272 -5.445 2.623 1.00 71.51 H new ATOM 0 HE3 LYS A 5 1.639 -3.960 3.305 1.00 71.51 H new ATOM 0 HZ1 LYS A 5 0.279 -6.024 3.676 1.00 33.24 H new ATOM 0 HZ2 LYS A 5 -0.568 -4.699 3.036 1.00 33.24 H new ATOM 0 HZ3 LYS A 5 -0.115 -5.986 2.025 1.00 33.24 H new ATOM 91 N VAL A 6 2.386 -1.452 -2.929 1.00 31.41 N ATOM 92 CA VAL A 6 2.408 -1.102 -4.343 1.00 64.44 C ATOM 93 C VAL A 6 1.678 -2.148 -5.180 1.00 10.31 C ATOM 94 O VAL A 6 1.921 -3.347 -5.044 1.00 71.04 O ATOM 95 CB VAL A 6 3.851 -0.960 -4.865 1.00 2.14 C ATOM 96 CG1 VAL A 6 4.612 -2.265 -4.691 1.00 63.50 C ATOM 97 CG2 VAL A 6 3.851 -0.523 -6.321 1.00 63.22 C ATOM 0 H VAL A 6 3.140 -2.073 -2.637 1.00 31.41 H new ATOM 0 HA VAL A 6 1.899 -0.143 -4.439 1.00 64.44 H new ATOM 0 HB VAL A 6 4.356 -0.192 -4.280 1.00 2.14 H new ATOM 0 HG11 VAL A 6 5.629 -2.146 -5.065 1.00 63.50 H new ATOM 0 HG12 VAL A 6 4.643 -2.530 -3.634 1.00 63.50 H new ATOM 0 HG13 VAL A 6 4.111 -3.056 -5.249 1.00 63.50 H new ATOM 0 HG21 VAL A 6 4.878 -0.428 -6.672 1.00 63.22 H new ATOM 0 HG22 VAL A 6 3.329 -1.266 -6.924 1.00 63.22 H new ATOM 0 HG23 VAL A 6 3.346 0.439 -6.412 1.00 63.22 H new ATOM 107 N TYR A 7 0.784 -1.684 -6.046 1.00 72.22 N ATOM 108 CA TYR A 7 0.016 -2.579 -6.904 1.00 21.12 C ATOM 109 C TYR A 7 0.622 -2.646 -8.303 1.00 42.30 C ATOM 110 O TYR A 7 1.384 -1.773 -8.719 1.00 3.23 O ATOM 111 CB TYR A 7 -1.439 -2.116 -6.988 1.00 51.12 C ATOM 112 CG TYR A 7 -2.316 -2.674 -5.890 1.00 51.32 C ATOM 113 CD1 TYR A 7 -2.377 -4.041 -5.649 1.00 1.33 C ATOM 114 CD2 TYR A 7 -3.085 -1.834 -5.093 1.00 51.44 C ATOM 115 CE1 TYR A 7 -3.177 -4.554 -4.647 1.00 63.51 C ATOM 116 CE2 TYR A 7 -3.887 -2.339 -4.089 1.00 41.41 C ATOM 117 CZ TYR A 7 -3.930 -3.699 -3.870 1.00 22.14 C ATOM 118 OH TYR A 7 -4.729 -4.207 -2.870 1.00 44.33 O ATOM 0 H TYR A 7 0.573 -0.694 -6.173 1.00 72.22 H new ATOM 0 HA TYR A 7 0.048 -3.577 -6.466 1.00 21.12 H new ATOM 0 HB2 TYR A 7 -1.468 -1.027 -6.947 1.00 51.12 H new ATOM 0 HB3 TYR A 7 -1.850 -2.409 -7.954 1.00 51.12 H new ATOM 0 HD1 TYR A 7 -1.789 -4.714 -6.256 1.00 1.33 H new ATOM 0 HD2 TYR A 7 -3.055 -0.768 -5.262 1.00 51.44 H new ATOM 0 HE1 TYR A 7 -3.213 -5.619 -4.473 1.00 63.51 H new ATOM 0 HE2 TYR A 7 -4.477 -1.672 -3.479 1.00 41.41 H new ATOM 0 HH TYR A 7 -5.192 -3.472 -2.416 1.00 44.33 H new ATOM 128 N PRO A 8 0.276 -3.706 -9.047 1.00 34.21 N ATOM 129 CA PRO A 8 0.772 -3.912 -10.410 1.00 73.03 C ATOM 130 C PRO A 8 0.190 -2.906 -11.398 1.00 61.32 C ATOM 131 O PRO A 8 0.740 -2.693 -12.478 1.00 20.12 O ATOM 132 CB PRO A 8 0.299 -5.329 -10.750 1.00 5.11 C ATOM 133 CG PRO A 8 -0.893 -5.547 -9.883 1.00 51.13 C ATOM 134 CD PRO A 8 -0.629 -4.785 -8.615 1.00 22.12 C ATOM 0 HA PRO A 8 1.852 -3.781 -10.474 1.00 73.03 H new ATOM 0 HB2 PRO A 8 0.043 -5.418 -11.806 1.00 5.11 H new ATOM 0 HB3 PRO A 8 1.076 -6.066 -10.547 1.00 5.11 H new ATOM 0 HG2 PRO A 8 -1.800 -5.190 -10.371 1.00 51.13 H new ATOM 0 HG3 PRO A 8 -1.037 -6.608 -9.678 1.00 51.13 H new ATOM 0 HD2 PRO A 8 -1.549 -4.390 -8.185 1.00 22.12 H new ATOM 0 HD3 PRO A 8 -0.168 -5.416 -7.855 1.00 22.12 H new ATOM 142 N ASN A 9 -0.925 -2.291 -11.020 1.00 2.33 N ATOM 143 CA ASN A 9 -1.581 -1.306 -11.873 1.00 43.32 C ATOM 144 C ASN A 9 -0.737 -0.041 -11.993 1.00 23.13 C ATOM 145 O ASN A 9 -0.913 0.751 -12.918 1.00 60.11 O ATOM 146 CB ASN A 9 -2.964 -0.959 -11.317 1.00 4.21 C ATOM 147 CG ASN A 9 -3.821 -0.213 -12.321 1.00 22.43 C ATOM 148 OD1 ASN A 9 -4.071 0.983 -12.172 1.00 52.31 O ATOM 149 ND2 ASN A 9 -4.274 -0.918 -13.351 1.00 41.02 N ATOM 0 H ASN A 9 -1.394 -2.457 -10.129 1.00 2.33 H new ATOM 0 HA ASN A 9 -1.694 -1.741 -12.866 1.00 43.32 H new ATOM 0 HB2 ASN A 9 -3.473 -1.876 -11.019 1.00 4.21 H new ATOM 0 HB3 ASN A 9 -2.850 -0.352 -10.419 1.00 4.21 H new ATOM 0 HD21 ASN A 9 -4.855 -0.470 -14.060 1.00 41.02 H new ATOM 0 HD22 ASN A 9 -4.041 -1.908 -13.434 1.00 41.02 H new ATOM 156 N GLY A 10 0.181 0.143 -11.048 1.00 45.42 N ATOM 157 CA GLY A 10 1.039 1.313 -11.066 1.00 3.30 C ATOM 158 C GLY A 10 0.660 2.327 -10.005 1.00 55.23 C ATOM 159 O GLY A 10 1.215 3.425 -9.959 1.00 70.34 O ATOM 0 H GLY A 10 0.345 -0.497 -10.271 1.00 45.42 H new ATOM 0 HA2 GLY A 10 2.073 1.004 -10.915 1.00 3.30 H new ATOM 0 HA3 GLY A 10 0.987 1.783 -12.048 1.00 3.30 H new ATOM 163 N SER A 11 -0.291 1.961 -9.152 1.00 51.05 N ATOM 164 CA SER A 11 -0.749 2.849 -8.090 1.00 54.32 C ATOM 165 C SER A 11 -0.436 2.261 -6.718 1.00 14.14 C ATOM 166 O SER A 11 -0.056 1.096 -6.602 1.00 60.21 O ATOM 167 CB SER A 11 -2.253 3.099 -8.219 1.00 60.42 C ATOM 168 OG SER A 11 -2.614 4.344 -7.647 1.00 62.41 O ATOM 0 H SER A 11 -0.760 1.055 -9.176 1.00 51.05 H new ATOM 0 HA SER A 11 -0.220 3.797 -8.189 1.00 54.32 H new ATOM 0 HB2 SER A 11 -2.539 3.082 -9.271 1.00 60.42 H new ATOM 0 HB3 SER A 11 -2.802 2.296 -7.727 1.00 60.42 H new ATOM 0 HG SER A 11 -3.580 4.481 -7.744 1.00 62.41 H new ATOM 174 N ILE A 12 -0.599 3.077 -5.682 1.00 3.11 N ATOM 175 CA ILE A 12 -0.334 2.639 -4.316 1.00 64.43 C ATOM 176 C ILE A 12 -1.609 2.643 -3.482 1.00 32.23 C ATOM 177 O ILE A 12 -2.503 3.461 -3.698 1.00 3.25 O ATOM 178 CB ILE A 12 0.717 3.532 -3.632 1.00 1.42 C ATOM 179 CG1 ILE A 12 0.326 5.006 -3.759 1.00 24.44 C ATOM 180 CG2 ILE A 12 2.092 3.290 -4.236 1.00 61.20 C ATOM 181 CD1 ILE A 12 1.255 5.944 -3.019 1.00 74.44 C ATOM 0 H ILE A 12 -0.913 4.044 -5.762 1.00 3.11 H new ATOM 0 HA ILE A 12 0.053 1.622 -4.380 1.00 64.43 H new ATOM 0 HB ILE A 12 0.756 3.275 -2.573 1.00 1.42 H new ATOM 0 HG12 ILE A 12 0.311 5.280 -4.814 1.00 24.44 H new ATOM 0 HG13 ILE A 12 -0.688 5.138 -3.381 1.00 24.44 H new ATOM 0 HG21 ILE A 12 2.824 3.929 -3.742 1.00 61.20 H new ATOM 0 HG22 ILE A 12 2.371 2.245 -4.099 1.00 61.20 H new ATOM 0 HG23 ILE A 12 2.068 3.522 -5.301 1.00 61.20 H new ATOM 0 HD11 ILE A 12 0.917 6.972 -3.153 1.00 74.44 H new ATOM 0 HD12 ILE A 12 1.252 5.697 -1.957 1.00 74.44 H new ATOM 0 HD13 ILE A 12 2.266 5.840 -3.413 1.00 74.44 H new ATOM 193 N SER A 13 -1.686 1.723 -2.525 1.00 10.12 N ATOM 194 CA SER A 13 -2.854 1.619 -1.657 1.00 20.13 C ATOM 195 C SER A 13 -2.597 2.302 -0.317 1.00 33.41 C ATOM 196 O SER A 13 -1.548 2.110 0.299 1.00 32.44 O ATOM 197 CB SER A 13 -3.219 0.150 -1.433 1.00 1.53 C ATOM 198 OG SER A 13 -4.076 0.004 -0.313 1.00 62.54 O ATOM 0 H SER A 13 -0.954 1.039 -2.331 1.00 10.12 H new ATOM 0 HA SER A 13 -3.687 2.122 -2.147 1.00 20.13 H new ATOM 0 HB2 SER A 13 -3.707 -0.247 -2.323 1.00 1.53 H new ATOM 0 HB3 SER A 13 -2.312 -0.434 -1.280 1.00 1.53 H new ATOM 0 HG SER A 13 -4.296 -0.943 -0.191 1.00 62.54 H new ATOM 204 N ASP A 14 -3.562 3.099 0.128 1.00 71.52 N ATOM 205 CA ASP A 14 -3.443 3.810 1.396 1.00 31.13 C ATOM 206 C ASP A 14 -4.196 3.078 2.502 1.00 3.33 C ATOM 207 O ASP A 14 -5.130 3.619 3.095 1.00 71.13 O ATOM 208 CB ASP A 14 -3.976 5.237 1.256 1.00 23.34 C ATOM 209 CG ASP A 14 -3.581 6.119 2.425 1.00 64.41 C ATOM 210 OD1 ASP A 14 -3.194 5.570 3.478 1.00 12.30 O ATOM 211 OD2 ASP A 14 -3.658 7.357 2.285 1.00 1.14 O ATOM 0 H ASP A 14 -4.436 3.269 -0.370 1.00 71.52 H new ATOM 0 HA ASP A 14 -2.388 3.849 1.665 1.00 31.13 H new ATOM 0 HB2 ASP A 14 -3.599 5.674 0.331 1.00 23.34 H new ATOM 0 HB3 ASP A 14 -5.063 5.210 1.176 1.00 23.34 H new ATOM 216 N TYR A 15 -3.784 1.845 2.775 1.00 34.35 N ATOM 217 CA TYR A 15 -4.422 1.038 3.809 1.00 23.32 C ATOM 218 C TYR A 15 -3.413 0.103 4.470 1.00 43.31 C ATOM 219 O TYR A 15 -2.847 -0.778 3.822 1.00 71.31 O ATOM 220 CB TYR A 15 -5.572 0.224 3.213 1.00 53.41 C ATOM 221 CG TYR A 15 -6.651 1.075 2.580 1.00 65.12 C ATOM 222 CD1 TYR A 15 -7.456 1.900 3.355 1.00 74.00 C ATOM 223 CD2 TYR A 15 -6.864 1.053 1.207 1.00 73.02 C ATOM 224 CE1 TYR A 15 -8.443 2.678 2.782 1.00 43.25 C ATOM 225 CE2 TYR A 15 -7.848 1.830 0.625 1.00 25.33 C ATOM 226 CZ TYR A 15 -8.634 2.640 1.416 1.00 22.25 C ATOM 227 OH TYR A 15 -9.616 3.414 0.840 1.00 63.31 O ATOM 0 H TYR A 15 -3.012 1.383 2.295 1.00 34.35 H new ATOM 0 HA TYR A 15 -4.818 1.713 4.568 1.00 23.32 H new ATOM 0 HB2 TYR A 15 -5.173 -0.459 2.463 1.00 53.41 H new ATOM 0 HB3 TYR A 15 -6.017 -0.389 3.997 1.00 53.41 H new ATOM 0 HD1 TYR A 15 -7.308 1.934 4.424 1.00 74.00 H new ATOM 0 HD2 TYR A 15 -6.251 0.418 0.584 1.00 73.02 H new ATOM 0 HE1 TYR A 15 -9.062 3.312 3.400 1.00 43.25 H new ATOM 0 HE2 TYR A 15 -8.000 1.803 -0.444 1.00 25.33 H new ATOM 0 HH TYR A 15 -9.618 3.272 -0.130 1.00 63.31 H new ATOM 237 N CYS A 16 -3.193 0.301 5.766 1.00 52.43 N ATOM 238 CA CYS A 16 -2.254 -0.521 6.517 1.00 30.24 C ATOM 239 C CYS A 16 -2.983 -1.372 7.553 1.00 31.21 C ATOM 240 O CYS A 16 -3.974 -0.937 8.140 1.00 23.32 O ATOM 241 CB CYS A 16 -1.210 0.359 7.208 1.00 53.14 C ATOM 242 SG CYS A 16 0.070 -0.572 8.108 1.00 63.04 S ATOM 0 H CYS A 16 -3.654 1.025 6.317 1.00 52.43 H new ATOM 0 HA CYS A 16 -1.751 -1.186 5.815 1.00 30.24 H new ATOM 0 HB2 CYS A 16 -0.728 0.988 6.459 1.00 53.14 H new ATOM 0 HB3 CYS A 16 -1.717 1.026 7.906 1.00 53.14 H new ATOM 247 N GLU A 17 -2.486 -2.585 7.771 1.00 72.53 N ATOM 248 CA GLU A 17 -3.092 -3.496 8.735 1.00 64.32 C ATOM 249 C GLU A 17 -2.529 -3.260 10.134 1.00 73.32 C ATOM 250 O GLU A 17 -1.317 -3.143 10.316 1.00 42.50 O ATOM 251 CB GLU A 17 -2.854 -4.948 8.317 1.00 61.41 C ATOM 252 CG GLU A 17 -1.412 -5.399 8.473 1.00 70.12 C ATOM 253 CD GLU A 17 -1.141 -6.732 7.803 1.00 31.44 C ATOM 254 OE1 GLU A 17 -1.029 -6.760 6.559 1.00 4.54 O ATOM 255 OE2 GLU A 17 -1.043 -7.749 8.522 1.00 42.35 O ATOM 0 H GLU A 17 -1.666 -2.960 7.294 1.00 72.53 H new ATOM 0 HA GLU A 17 -4.164 -3.302 8.755 1.00 64.32 H new ATOM 0 HB2 GLU A 17 -3.495 -5.598 8.912 1.00 61.41 H new ATOM 0 HB3 GLU A 17 -3.153 -5.071 7.276 1.00 61.41 H new ATOM 0 HG2 GLU A 17 -0.751 -4.643 8.049 1.00 70.12 H new ATOM 0 HG3 GLU A 17 -1.172 -5.474 9.534 1.00 70.12 H new ATOM 262 N TYR A 18 -3.418 -3.192 11.119 1.00 51.04 N ATOM 263 CA TYR A 18 -3.012 -2.966 12.501 1.00 63.54 C ATOM 264 C TYR A 18 -3.270 -4.206 13.353 1.00 13.11 C ATOM 265 O TYR A 18 -4.202 -4.966 13.093 1.00 4.04 O ATOM 266 CB TYR A 18 -3.759 -1.767 13.085 1.00 41.31 C ATOM 267 CG TYR A 18 -5.242 -1.776 12.793 1.00 71.11 C ATOM 268 CD1 TYR A 18 -6.111 -2.569 13.533 1.00 14.30 C ATOM 269 CD2 TYR A 18 -5.775 -0.993 11.777 1.00 44.42 C ATOM 270 CE1 TYR A 18 -7.467 -2.580 13.269 1.00 44.10 C ATOM 271 CE2 TYR A 18 -7.130 -0.997 11.507 1.00 4.01 C ATOM 272 CZ TYR A 18 -7.971 -1.793 12.256 1.00 71.43 C ATOM 273 OH TYR A 18 -9.322 -1.801 11.990 1.00 20.34 O ATOM 0 H TYR A 18 -4.424 -3.290 10.986 1.00 51.04 H new ATOM 0 HA TYR A 18 -1.942 -2.757 12.510 1.00 63.54 H new ATOM 0 HB2 TYR A 18 -3.610 -1.748 14.165 1.00 41.31 H new ATOM 0 HB3 TYR A 18 -3.325 -0.850 12.687 1.00 41.31 H new ATOM 0 HD1 TYR A 18 -5.720 -3.187 14.328 1.00 14.30 H new ATOM 0 HD2 TYR A 18 -5.119 -0.370 11.188 1.00 44.42 H new ATOM 0 HE1 TYR A 18 -8.129 -3.202 13.853 1.00 44.10 H new ATOM 0 HE2 TYR A 18 -7.528 -0.381 10.714 1.00 4.01 H new ATOM 0 HH TYR A 18 -9.513 -1.191 11.247 1.00 20.34 H new TER 283 TYR A 18