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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 166:sc= 0.125 (180deg=0.0759) 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 :FLIP amide:sc= 0.691 F(o=-0.087,f=0.69) USER MOD Single : A 11 SER OG : rot 180:sc= -0.153 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 5.675 4.567 9.580 1.00 33.10 N ATOM 2 CA ASP A 1 4.720 3.839 10.407 1.00 31.42 C ATOM 3 C ASP A 1 4.436 2.459 9.822 1.00 63.11 C ATOM 4 O ASP A 1 4.667 1.438 10.471 1.00 15.33 O ATOM 5 CB ASP A 1 3.416 4.629 10.535 1.00 42.40 C ATOM 6 CG ASP A 1 3.508 5.733 11.570 1.00 44.54 C ATOM 7 OD1 ASP A 1 3.288 5.447 12.765 1.00 11.20 O ATOM 8 OD2 ASP A 1 3.802 6.884 11.184 1.00 3.43 O ATOM 0 H1 ASP A 1 5.853 5.503 9.997 1.00 33.10 H new ATOM 0 H2 ASP A 1 6.567 4.035 9.530 1.00 33.10 H new ATOM 0 H3 ASP A 1 5.287 4.683 8.622 1.00 33.10 H new ATOM 0 HA ASP A 1 5.158 3.712 11.397 1.00 31.42 H new ATOM 0 HB2 ASP A 1 3.160 5.062 9.568 1.00 42.40 H new ATOM 0 HB3 ASP A 1 2.607 3.949 10.804 1.00 42.40 H new ATOM 13 N CYS A 2 3.933 2.435 8.592 1.00 63.21 N ATOM 14 CA CYS A 2 3.616 1.181 7.920 1.00 65.43 C ATOM 15 C CYS A 2 4.217 1.149 6.517 1.00 12.05 C ATOM 16 O CYS A 2 4.415 2.190 5.891 1.00 51.23 O ATOM 17 CB CYS A 2 2.100 0.988 7.842 1.00 65.31 C ATOM 18 SG CYS A 2 1.588 -0.706 7.414 1.00 75.41 S ATOM 0 H CYS A 2 3.736 3.270 8.041 1.00 63.21 H new ATOM 0 HA CYS A 2 4.049 0.367 8.501 1.00 65.43 H new ATOM 0 HB2 CYS A 2 1.660 1.257 8.802 1.00 65.31 H new ATOM 0 HB3 CYS A 2 1.694 1.677 7.101 1.00 65.31 H new ATOM 23 N LYS A 3 4.504 -0.053 6.029 1.00 32.20 N ATOM 24 CA LYS A 3 5.080 -0.222 4.701 1.00 64.40 C ATOM 25 C LYS A 3 4.002 -0.138 3.626 1.00 52.15 C ATOM 26 O LYS A 3 3.147 -1.019 3.519 1.00 43.43 O ATOM 27 CB LYS A 3 5.806 -1.566 4.605 1.00 33.41 C ATOM 28 CG LYS A 3 6.998 -1.548 3.664 1.00 35.10 C ATOM 29 CD LYS A 3 6.603 -1.959 2.255 1.00 12.24 C ATOM 30 CE LYS A 3 7.474 -1.278 1.211 1.00 25.52 C ATOM 31 NZ LYS A 3 6.961 -1.499 -0.169 1.00 24.02 N ATOM 0 H LYS A 3 4.347 -0.925 6.534 1.00 32.20 H new ATOM 0 HA LYS A 3 5.796 0.584 4.538 1.00 64.40 H new ATOM 0 HB2 LYS A 3 6.143 -1.859 5.599 1.00 33.41 H new ATOM 0 HB3 LYS A 3 5.101 -2.327 4.270 1.00 33.41 H new ATOM 0 HG2 LYS A 3 7.432 -0.548 3.644 1.00 35.10 H new ATOM 0 HG3 LYS A 3 7.768 -2.222 4.038 1.00 35.10 H new ATOM 0 HD2 LYS A 3 6.689 -3.041 2.153 1.00 12.24 H new ATOM 0 HD3 LYS A 3 5.558 -1.705 2.080 1.00 12.24 H new ATOM 0 HE2 LYS A 3 7.517 -0.208 1.416 1.00 25.52 H new ATOM 0 HE3 LYS A 3 8.493 -1.658 1.285 1.00 25.52 H new ATOM 0 HZ1 LYS A 3 7.428 -0.839 -0.823 1.00 24.02 H new ATOM 0 HZ2 LYS A 3 7.162 -2.476 -0.462 1.00 24.02 H new ATOM 0 HZ3 LYS A 3 5.934 -1.336 -0.188 1.00 24.02 H new ATOM 45 N ARG A 4 4.047 0.926 2.831 1.00 65.24 N ATOM 46 CA ARG A 4 3.075 1.125 1.763 1.00 34.02 C ATOM 47 C ARG A 4 2.982 -0.112 0.875 1.00 72.23 C ATOM 48 O ARG A 4 3.968 -0.822 0.674 1.00 55.23 O ATOM 49 CB ARG A 4 3.452 2.345 0.920 1.00 23.55 C ATOM 50 CG ARG A 4 4.779 2.194 0.192 1.00 14.55 C ATOM 51 CD ARG A 4 5.931 2.748 1.017 1.00 52.22 C ATOM 52 NE ARG A 4 7.079 3.099 0.185 1.00 52.01 N ATOM 53 CZ ARG A 4 7.168 4.231 -0.505 1.00 63.33 C ATOM 54 NH1 ARG A 4 6.183 5.116 -0.463 1.00 14.05 N ATOM 55 NH2 ARG A 4 8.245 4.478 -1.240 1.00 3.31 N ATOM 0 H ARG A 4 4.747 1.664 2.907 1.00 65.24 H new ATOM 0 HA ARG A 4 2.101 1.297 2.221 1.00 34.02 H new ATOM 0 HB2 ARG A 4 2.665 2.529 0.189 1.00 23.55 H new ATOM 0 HB3 ARG A 4 3.499 3.222 1.565 1.00 23.55 H new ATOM 0 HG2 ARG A 4 4.959 1.141 -0.026 1.00 14.55 H new ATOM 0 HG3 ARG A 4 4.732 2.714 -0.765 1.00 14.55 H new ATOM 0 HD2 ARG A 4 5.595 3.630 1.563 1.00 52.22 H new ATOM 0 HD3 ARG A 4 6.233 2.010 1.760 1.00 52.22 H new ATOM 0 HE ARG A 4 7.855 2.439 0.131 1.00 52.01 H new ATOM 0 HH11 ARG A 4 5.353 4.929 0.100 1.00 14.05 H new ATOM 0 HH12 ARG A 4 6.254 5.984 -0.994 1.00 14.05 H new ATOM 0 HH21 ARG A 4 9.005 3.799 -1.275 1.00 3.31 H new ATOM 0 HH22 ARG A 4 8.313 5.347 -1.769 1.00 3.31 H new ATOM 69 N LYS A 5 1.790 -0.365 0.345 1.00 40.02 N ATOM 70 CA LYS A 5 1.566 -1.516 -0.523 1.00 43.52 C ATOM 71 C LYS A 5 1.448 -1.083 -1.981 1.00 53.53 C ATOM 72 O LYS A 5 0.515 -0.370 -2.354 1.00 21.54 O ATOM 73 CB LYS A 5 0.301 -2.263 -0.098 1.00 4.12 C ATOM 74 CG LYS A 5 -0.065 -3.414 -1.019 1.00 40.34 C ATOM 75 CD LYS A 5 -1.276 -4.175 -0.508 1.00 52.43 C ATOM 76 CE LYS A 5 -0.874 -5.275 0.463 1.00 53.40 C ATOM 77 NZ LYS A 5 -1.994 -5.649 1.371 1.00 53.32 N ATOM 0 H LYS A 5 0.963 0.212 0.501 1.00 40.02 H new ATOM 0 HA LYS A 5 2.423 -2.183 -0.428 1.00 43.52 H new ATOM 0 HB2 LYS A 5 0.439 -2.647 0.913 1.00 4.12 H new ATOM 0 HB3 LYS A 5 -0.531 -1.560 -0.061 1.00 4.12 H new ATOM 0 HG2 LYS A 5 -0.271 -3.030 -2.018 1.00 40.34 H new ATOM 0 HG3 LYS A 5 0.782 -4.094 -1.107 1.00 40.34 H new ATOM 0 HD2 LYS A 5 -1.959 -3.484 -0.014 1.00 52.43 H new ATOM 0 HD3 LYS A 5 -1.815 -4.610 -1.349 1.00 52.43 H new ATOM 0 HE2 LYS A 5 -0.551 -6.153 -0.096 1.00 53.40 H new ATOM 0 HE3 LYS A 5 -0.021 -4.943 1.055 1.00 53.40 H new ATOM 0 HZ1 LYS A 5 -1.681 -6.401 2.017 1.00 53.32 H new ATOM 0 HZ2 LYS A 5 -2.286 -4.817 1.923 1.00 53.32 H new ATOM 0 HZ3 LYS A 5 -2.799 -5.990 0.807 1.00 53.32 H new ATOM 91 N VAL A 6 2.398 -1.518 -2.803 1.00 0.13 N ATOM 92 CA VAL A 6 2.398 -1.177 -4.220 1.00 61.02 C ATOM 93 C VAL A 6 1.607 -2.197 -5.030 1.00 64.22 C ATOM 94 O VAL A 6 1.817 -3.404 -4.904 1.00 4.21 O ATOM 95 CB VAL A 6 3.831 -1.094 -4.777 1.00 24.01 C ATOM 96 CG1 VAL A 6 4.552 -2.422 -4.597 1.00 61.44 C ATOM 97 CG2 VAL A 6 3.810 -0.684 -6.243 1.00 24.45 C ATOM 0 H VAL A 6 3.178 -2.108 -2.511 1.00 0.13 H new ATOM 0 HA VAL A 6 1.924 -0.200 -4.311 1.00 61.02 H new ATOM 0 HB VAL A 6 4.376 -0.333 -4.218 1.00 24.01 H new ATOM 0 HG11 VAL A 6 5.563 -2.344 -4.997 1.00 61.44 H new ATOM 0 HG12 VAL A 6 4.599 -2.670 -3.537 1.00 61.44 H new ATOM 0 HG13 VAL A 6 4.011 -3.205 -5.129 1.00 61.44 H new ATOM 0 HG21 VAL A 6 4.831 -0.630 -6.620 1.00 24.45 H new ATOM 0 HG22 VAL A 6 3.249 -1.420 -6.819 1.00 24.45 H new ATOM 0 HG23 VAL A 6 3.335 0.292 -6.341 1.00 24.45 H new ATOM 107 N TYR A 7 0.697 -1.706 -5.864 1.00 21.20 N ATOM 108 CA TYR A 7 -0.127 -2.576 -6.695 1.00 51.42 C ATOM 109 C TYR A 7 0.420 -2.650 -8.117 1.00 40.31 C ATOM 110 O TYR A 7 1.189 -1.795 -8.560 1.00 33.14 O ATOM 111 CB TYR A 7 -1.572 -2.073 -6.718 1.00 71.34 C ATOM 112 CG TYR A 7 -2.420 -2.613 -5.589 1.00 25.12 C ATOM 113 CD1 TYR A 7 -2.507 -3.979 -5.352 1.00 11.33 C ATOM 114 CD2 TYR A 7 -3.133 -1.757 -4.758 1.00 63.03 C ATOM 115 CE1 TYR A 7 -3.280 -4.477 -4.321 1.00 33.31 C ATOM 116 CE2 TYR A 7 -3.907 -2.246 -3.725 1.00 34.01 C ATOM 117 CZ TYR A 7 -3.978 -3.607 -3.510 1.00 53.45 C ATOM 118 OH TYR A 7 -4.750 -4.098 -2.482 1.00 71.01 O ATOM 0 H TYR A 7 0.511 -0.710 -5.983 1.00 21.20 H new ATOM 0 HA TYR A 7 -0.103 -3.577 -6.264 1.00 51.42 H new ATOM 0 HB2 TYR A 7 -1.569 -0.984 -6.670 1.00 71.34 H new ATOM 0 HB3 TYR A 7 -2.029 -2.349 -7.668 1.00 71.34 H new ATOM 0 HD1 TYR A 7 -1.961 -4.663 -5.984 1.00 11.33 H new ATOM 0 HD2 TYR A 7 -3.081 -0.691 -4.923 1.00 63.03 H new ATOM 0 HE1 TYR A 7 -3.337 -5.542 -4.151 1.00 33.31 H new ATOM 0 HE2 TYR A 7 -4.454 -1.567 -3.088 1.00 34.01 H new ATOM 0 HH TYR A 7 -5.174 -3.353 -2.007 1.00 71.01 H new ATOM 128 N PRO A 8 0.016 -3.696 -8.851 1.00 71.14 N ATOM 129 CA PRO A 8 0.452 -3.908 -10.235 1.00 41.23 C ATOM 130 C PRO A 8 -0.141 -2.881 -11.193 1.00 42.12 C ATOM 131 O PRO A 8 0.375 -2.672 -12.290 1.00 61.33 O ATOM 132 CB PRO A 8 -0.070 -5.309 -10.561 1.00 74.33 C ATOM 133 CG PRO A 8 -1.233 -5.502 -9.649 1.00 44.51 C ATOM 134 CD PRO A 8 -0.898 -4.753 -8.388 1.00 32.21 C ATOM 0 HA PRO A 8 1.532 -3.806 -10.343 1.00 41.23 H new ATOM 0 HB2 PRO A 8 -0.369 -5.387 -11.606 1.00 74.33 H new ATOM 0 HB3 PRO A 8 0.696 -6.066 -10.392 1.00 74.33 H new ATOM 0 HG2 PRO A 8 -2.149 -5.120 -10.099 1.00 44.51 H new ATOM 0 HG3 PRO A 8 -1.396 -6.560 -9.443 1.00 44.51 H new ATOM 0 HD2 PRO A 8 -1.790 -4.336 -7.919 1.00 32.21 H new ATOM 0 HD3 PRO A 8 -0.423 -5.400 -7.651 1.00 32.21 H new ATOM 142 N ASN A 9 -1.227 -2.243 -10.771 1.00 52.14 N ATOM 143 CA ASN A 9 -1.891 -1.238 -11.594 1.00 10.44 C ATOM 144 C ASN A 9 -1.018 0.005 -11.743 1.00 60.01 C ATOM 145 O ASN A 9 -1.210 0.805 -12.658 1.00 55.02 O ATOM 146 CB ASN A 9 -3.240 -0.856 -10.979 1.00 10.01 C ATOM 147 CG ASN A 9 -4.228 -0.361 -12.017 1.00 11.50 C ATOM 148 OD1 ASN A 9 -5.502 -0.678 -11.820 1.00 22.44 O flip ATOM 149 ND2 ASN A 9 -3.850 0.301 -12.985 1.00 0.53 N flip ATOM 0 H ASN A 9 -1.666 -2.403 -9.865 1.00 52.14 H new ATOM 0 HA ASN A 9 -2.057 -1.665 -12.583 1.00 10.44 H new ATOM 0 HB2 ASN A 9 -3.660 -1.721 -10.465 1.00 10.01 H new ATOM 0 HB3 ASN A 9 -3.088 -0.081 -10.228 1.00 10.01 H new ATOM 0 HD21 ASN A 9 -2.860 0.522 -13.097 1.00 0.53 H new ATOM 0 HD22 ASN A 9 -4.527 0.628 -13.674 1.00 0.53 H new ATOM 156 N GLY A 10 -0.056 0.159 -10.838 1.00 60.13 N ATOM 157 CA GLY A 10 0.833 1.305 -10.888 1.00 73.31 C ATOM 158 C GLY A 10 0.525 2.324 -9.809 1.00 23.32 C ATOM 159 O GLY A 10 1.112 3.405 -9.782 1.00 2.14 O ATOM 0 H GLY A 10 0.123 -0.489 -10.071 1.00 60.13 H new ATOM 0 HA2 GLY A 10 1.864 0.967 -10.781 1.00 73.31 H new ATOM 0 HA3 GLY A 10 0.754 1.780 -11.866 1.00 73.31 H new ATOM 163 N SER A 11 -0.398 1.979 -8.918 1.00 33.14 N ATOM 164 CA SER A 11 -0.787 2.874 -7.834 1.00 5.15 C ATOM 165 C SER A 11 -0.404 2.285 -6.479 1.00 50.42 C ATOM 166 O SER A 11 -0.070 1.105 -6.376 1.00 14.34 O ATOM 167 CB SER A 11 -2.293 3.141 -7.880 1.00 3.42 C ATOM 168 OG SER A 11 -2.682 4.042 -6.858 1.00 0.23 O ATOM 0 H SER A 11 -0.891 1.086 -8.925 1.00 33.14 H new ATOM 0 HA SER A 11 -0.254 3.816 -7.965 1.00 5.15 H new ATOM 0 HB2 SER A 11 -2.563 3.551 -8.853 1.00 3.42 H new ATOM 0 HB3 SER A 11 -2.836 2.202 -7.768 1.00 3.42 H new ATOM 0 HG SER A 11 -3.648 4.198 -6.910 1.00 0.23 H new ATOM 174 N ILE A 12 -0.455 3.117 -5.444 1.00 50.10 N ATOM 175 CA ILE A 12 -0.115 2.680 -4.097 1.00 13.34 C ATOM 176 C ILE A 12 -1.308 2.819 -3.156 1.00 0.10 C ATOM 177 O ILE A 12 -2.033 3.812 -3.200 1.00 12.11 O ATOM 178 CB ILE A 12 1.069 3.482 -3.526 1.00 50.53 C ATOM 179 CG1 ILE A 12 2.252 3.447 -4.496 1.00 70.05 C ATOM 180 CG2 ILE A 12 1.476 2.933 -2.167 1.00 23.12 C ATOM 181 CD1 ILE A 12 2.230 4.564 -5.517 1.00 34.40 C ATOM 0 H ILE A 12 -0.729 4.097 -5.513 1.00 50.10 H new ATOM 0 HA ILE A 12 0.169 1.630 -4.169 1.00 13.34 H new ATOM 0 HB ILE A 12 0.758 4.519 -3.398 1.00 50.53 H new ATOM 0 HG12 ILE A 12 3.180 3.504 -3.927 1.00 70.05 H new ATOM 0 HG13 ILE A 12 2.256 2.490 -5.017 1.00 70.05 H new ATOM 0 HG21 ILE A 12 2.314 3.511 -1.777 1.00 23.12 H new ATOM 0 HG22 ILE A 12 0.634 3.005 -1.478 1.00 23.12 H new ATOM 0 HG23 ILE A 12 1.772 1.889 -2.270 1.00 23.12 H new ATOM 0 HD11 ILE A 12 3.098 4.476 -6.171 1.00 34.40 H new ATOM 0 HD12 ILE A 12 1.319 4.495 -6.112 1.00 34.40 H new ATOM 0 HD13 ILE A 12 2.257 5.526 -5.005 1.00 34.40 H new ATOM 193 N SER A 13 -1.504 1.817 -2.306 1.00 21.12 N ATOM 194 CA SER A 13 -2.610 1.826 -1.356 1.00 25.45 C ATOM 195 C SER A 13 -2.161 2.373 -0.004 1.00 2.21 C ATOM 196 O SER A 13 -1.169 1.917 0.565 1.00 3.11 O ATOM 197 CB SER A 13 -3.174 0.414 -1.184 1.00 2.25 C ATOM 198 OG SER A 13 -4.435 0.444 -0.539 1.00 32.21 O ATOM 0 H SER A 13 -0.911 0.988 -2.256 1.00 21.12 H new ATOM 0 HA SER A 13 -3.390 2.476 -1.751 1.00 25.45 H new ATOM 0 HB2 SER A 13 -3.272 -0.063 -2.159 1.00 2.25 H new ATOM 0 HB3 SER A 13 -2.478 -0.190 -0.602 1.00 2.25 H new ATOM 0 HG SER A 13 -4.775 -0.470 -0.442 1.00 32.21 H new ATOM 204 N ASP A 14 -2.898 3.354 0.504 1.00 41.32 N ATOM 205 CA ASP A 14 -2.577 3.965 1.789 1.00 54.11 C ATOM 206 C ASP A 14 -3.349 3.290 2.919 1.00 30.31 C ATOM 207 O ASP A 14 -4.132 3.932 3.620 1.00 50.05 O ATOM 208 CB ASP A 14 -2.896 5.461 1.761 1.00 50.11 C ATOM 209 CG ASP A 14 -1.950 6.237 0.864 1.00 70.00 C ATOM 210 OD1 ASP A 14 -2.219 6.316 -0.353 1.00 25.02 O ATOM 211 OD2 ASP A 14 -0.942 6.764 1.380 1.00 54.15 O ATOM 0 H ASP A 14 -3.722 3.744 0.046 1.00 41.32 H new ATOM 0 HA ASP A 14 -1.510 3.832 1.970 1.00 54.11 H new ATOM 0 HB2 ASP A 14 -3.920 5.605 1.416 1.00 50.11 H new ATOM 0 HB3 ASP A 14 -2.842 5.860 2.774 1.00 50.11 H new ATOM 216 N TYR A 15 -3.123 1.992 3.090 1.00 41.15 N ATOM 217 CA TYR A 15 -3.799 1.230 4.132 1.00 22.33 C ATOM 218 C TYR A 15 -2.828 0.284 4.832 1.00 60.52 C ATOM 219 O TYR A 15 -1.836 -0.151 4.246 1.00 22.20 O ATOM 220 CB TYR A 15 -4.963 0.435 3.538 1.00 12.11 C ATOM 221 CG TYR A 15 -6.217 1.256 3.337 1.00 32.11 C ATOM 222 CD1 TYR A 15 -6.992 1.651 4.421 1.00 74.21 C ATOM 223 CD2 TYR A 15 -6.627 1.636 2.066 1.00 61.33 C ATOM 224 CE1 TYR A 15 -8.140 2.400 4.242 1.00 4.02 C ATOM 225 CE2 TYR A 15 -7.770 2.387 1.879 1.00 74.35 C ATOM 226 CZ TYR A 15 -8.523 2.766 2.970 1.00 75.31 C ATOM 227 OH TYR A 15 -9.665 3.513 2.787 1.00 13.02 O ATOM 0 H TYR A 15 -2.477 1.446 2.520 1.00 41.15 H new ATOM 0 HA TYR A 15 -4.187 1.934 4.868 1.00 22.33 H new ATOM 0 HB2 TYR A 15 -4.655 0.017 2.580 1.00 12.11 H new ATOM 0 HB3 TYR A 15 -5.190 -0.405 4.194 1.00 12.11 H new ATOM 0 HD1 TYR A 15 -6.692 1.368 5.419 1.00 74.21 H new ATOM 0 HD2 TYR A 15 -6.041 1.339 1.209 1.00 61.33 H new ATOM 0 HE1 TYR A 15 -8.733 2.697 5.094 1.00 4.02 H new ATOM 0 HE2 TYR A 15 -8.073 2.676 0.883 1.00 74.35 H new ATOM 0 HH TYR A 15 -9.792 3.687 1.831 1.00 13.02 H new ATOM 237 N CYS A 16 -3.121 -0.031 6.089 1.00 61.11 N ATOM 238 CA CYS A 16 -2.276 -0.926 6.872 1.00 52.34 C ATOM 239 C CYS A 16 -3.120 -1.945 7.632 1.00 44.43 C ATOM 240 O CYS A 16 -4.079 -1.586 8.313 1.00 32.13 O ATOM 241 CB CYS A 16 -1.419 -0.122 7.853 1.00 71.52 C ATOM 242 SG CYS A 16 -0.073 -1.080 8.619 1.00 4.01 S ATOM 0 H CYS A 16 -3.938 0.320 6.588 1.00 61.11 H new ATOM 0 HA CYS A 16 -1.623 -1.463 6.185 1.00 52.34 H new ATOM 0 HB2 CYS A 16 -0.990 0.732 7.329 1.00 71.52 H new ATOM 0 HB3 CYS A 16 -2.061 0.275 8.639 1.00 71.52 H new ATOM 247 N GLU A 17 -2.755 -3.217 7.508 1.00 63.33 N ATOM 248 CA GLU A 17 -3.478 -4.289 8.182 1.00 13.50 C ATOM 249 C GLU A 17 -3.415 -4.116 9.697 1.00 32.34 C ATOM 250 O GLU A 17 -2.365 -3.796 10.254 1.00 2.01 O ATOM 251 CB GLU A 17 -2.902 -5.650 7.788 1.00 15.35 C ATOM 252 CG GLU A 17 -3.832 -6.814 8.089 1.00 14.33 C ATOM 253 CD GLU A 17 -3.692 -7.320 9.511 1.00 22.21 C ATOM 254 OE1 GLU A 17 -2.543 -7.486 9.972 1.00 4.10 O ATOM 255 OE2 GLU A 17 -4.732 -7.550 10.165 1.00 41.55 O ATOM 0 H GLU A 17 -1.963 -3.530 6.947 1.00 63.33 H new ATOM 0 HA GLU A 17 -4.521 -4.242 7.870 1.00 13.50 H new ATOM 0 HB2 GLU A 17 -2.674 -5.644 6.722 1.00 15.35 H new ATOM 0 HB3 GLU A 17 -1.960 -5.803 8.315 1.00 15.35 H new ATOM 0 HG2 GLU A 17 -4.863 -6.504 7.917 1.00 14.33 H new ATOM 0 HG3 GLU A 17 -3.624 -7.629 7.395 1.00 14.33 H new ATOM 262 N TYR A 18 -4.547 -4.332 10.359 1.00 51.12 N ATOM 263 CA TYR A 18 -4.623 -4.199 11.808 1.00 10.30 C ATOM 264 C TYR A 18 -4.816 -5.558 12.472 1.00 72.54 C ATOM 265 O TYR A 18 -4.153 -5.880 13.455 1.00 12.04 O ATOM 266 CB TYR A 18 -5.769 -3.262 12.196 1.00 73.51 C ATOM 267 CG TYR A 18 -7.139 -3.826 11.899 1.00 73.43 C ATOM 268 CD1 TYR A 18 -7.674 -3.767 10.618 1.00 52.33 C ATOM 269 CD2 TYR A 18 -7.899 -4.421 12.898 1.00 13.11 C ATOM 270 CE1 TYR A 18 -8.926 -4.281 10.341 1.00 40.23 C ATOM 271 CE2 TYR A 18 -9.152 -4.939 12.631 1.00 74.43 C ATOM 272 CZ TYR A 18 -9.661 -4.866 11.351 1.00 11.21 C ATOM 273 OH TYR A 18 -10.909 -5.380 11.079 1.00 44.34 O ATOM 0 H TYR A 18 -5.425 -4.600 9.914 1.00 51.12 H new ATOM 0 HA TYR A 18 -3.681 -3.776 12.157 1.00 10.30 H new ATOM 0 HB2 TYR A 18 -5.700 -3.039 13.261 1.00 73.51 H new ATOM 0 HB3 TYR A 18 -5.651 -2.318 11.664 1.00 73.51 H new ATOM 0 HD1 TYR A 18 -7.101 -3.311 9.824 1.00 52.33 H new ATOM 0 HD2 TYR A 18 -7.504 -4.480 13.901 1.00 13.11 H new ATOM 0 HE1 TYR A 18 -9.327 -4.225 9.340 1.00 40.23 H new ATOM 0 HE2 TYR A 18 -9.729 -5.398 13.420 1.00 74.43 H new ATOM 0 HH TYR A 18 -11.293 -5.757 11.898 1.00 44.34 H new TER 283 TYR A 18