USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 11 SER OG : rot 180:sc=0.000164 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -91:sc= 1.26 USER MOD Single : A 17 GLN : amide:sc= 0.859 K(o=0.86,f=-6.5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00429) USER MOD Single : A 26 LYS NZ :NH3+ -156:sc= 1.37 (180deg=1.17) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 5.972 3.490 3.623 1.00 0.00 N ATOM 27 CA GLU A 3 5.850 3.853 2.212 1.00 0.00 C ATOM 28 C GLU A 3 5.138 2.760 1.377 1.00 0.00 C ATOM 29 O GLU A 3 4.703 1.719 1.900 1.00 0.00 O ATOM 30 CB GLU A 3 7.255 4.144 1.650 1.00 0.00 C ATOM 31 CG GLU A 3 8.189 2.916 1.660 1.00 0.00 C ATOM 32 CD GLU A 3 9.427 3.107 0.779 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.807 4.258 0.471 1.00 0.00 O ATOM 34 OE2 GLU A 3 10.014 2.096 0.334 1.00 0.00 O ATOM 0 HA GLU A 3 5.226 4.744 2.141 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.160 4.510 0.628 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.712 4.943 2.233 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.504 2.713 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.636 2.041 1.318 1.00 0.00 H new ATOM 41 N CYS A 4 5.049 3.009 0.062 1.00 0.00 N ATOM 42 CA CYS A 4 5.195 2.016 -1.001 1.00 0.00 C ATOM 43 C CYS A 4 6.607 2.071 -1.610 1.00 0.00 C ATOM 44 O CYS A 4 7.174 3.152 -1.768 1.00 0.00 O ATOM 45 CB CYS A 4 4.171 2.266 -2.117 1.00 0.00 C ATOM 46 SG CYS A 4 2.455 2.538 -1.628 1.00 0.00 S ATOM 0 H CYS A 4 4.866 3.945 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 4 5.026 1.034 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.500 3.135 -2.687 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.196 1.412 -2.794 1.00 0.00 H new ATOM 51 N VAL A 5 7.143 0.924 -2.041 1.00 0.00 N ATOM 52 CA VAL A 5 8.496 0.771 -2.605 1.00 0.00 C ATOM 53 C VAL A 5 8.574 1.455 -3.974 1.00 0.00 C ATOM 54 O VAL A 5 8.211 0.881 -5.005 1.00 0.00 O ATOM 55 CB VAL A 5 8.914 -0.713 -2.678 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.375 -0.842 -3.131 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.781 -1.402 -1.310 1.00 0.00 C ATOM 0 H VAL A 5 6.631 0.042 -2.007 1.00 0.00 H new ATOM 0 HA VAL A 5 9.207 1.261 -1.940 1.00 0.00 H new ATOM 0 HB VAL A 5 8.249 -1.193 -3.396 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.650 -1.896 -3.176 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.491 -0.394 -4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.023 -0.328 -2.421 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.083 -2.446 -1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.421 -0.898 -0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.745 -1.351 -0.976 1.00 0.00 H new ATOM 67 N ARG A 6 8.970 2.736 -3.971 1.00 0.00 N ATOM 68 CA ARG A 6 8.894 3.672 -5.108 1.00 0.00 C ATOM 69 C ARG A 6 7.507 3.677 -5.788 1.00 0.00 C ATOM 70 O ARG A 6 7.418 3.916 -6.994 1.00 0.00 O ATOM 71 CB ARG A 6 10.042 3.415 -6.117 1.00 0.00 C ATOM 72 CG ARG A 6 11.436 3.096 -5.546 1.00 0.00 C ATOM 73 CD ARG A 6 12.031 4.171 -4.622 1.00 0.00 C ATOM 74 NE ARG A 6 12.451 3.572 -3.340 1.00 0.00 N ATOM 75 CZ ARG A 6 11.746 3.537 -2.216 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.732 4.339 -2.005 1.00 0.00 N ATOM 77 NH2 ARG A 6 12.033 2.663 -1.288 1.00 0.00 N ATOM 0 H ARG A 6 9.371 3.170 -3.139 1.00 0.00 H new ATOM 0 HA ARG A 6 9.027 4.676 -4.705 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.745 2.586 -6.760 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.133 4.295 -6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.378 2.158 -4.994 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.122 2.935 -6.377 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.885 4.644 -5.107 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.293 4.953 -4.441 1.00 0.00 H new ATOM 0 HE ARG A 6 13.376 3.142 -3.315 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.462 5.018 -2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.212 4.284 -1.129 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.800 2.006 -1.426 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.490 2.638 -0.425 1.00 0.00 H new ATOM 91 N GLY A 7 6.444 3.321 -5.050 1.00 0.00 N ATOM 92 CA GLY A 7 5.072 3.146 -5.553 1.00 0.00 C ATOM 93 C GLY A 7 4.572 1.696 -5.699 1.00 0.00 C ATOM 94 O GLY A 7 3.408 1.512 -6.041 1.00 0.00 O ATOM 0 H GLY A 7 6.519 3.140 -4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.393 3.675 -4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.001 3.631 -6.527 1.00 0.00 H new ATOM 98 N ARG A 8 5.400 0.666 -5.449 1.00 0.00 N ATOM 99 CA ARG A 8 5.042 -0.761 -5.572 1.00 0.00 C ATOM 100 C ARG A 8 5.008 -1.468 -4.212 1.00 0.00 C ATOM 101 O ARG A 8 5.499 -0.936 -3.219 1.00 0.00 O ATOM 102 CB ARG A 8 6.041 -1.432 -6.529 1.00 0.00 C ATOM 103 CG ARG A 8 5.746 -1.072 -7.995 1.00 0.00 C ATOM 104 CD ARG A 8 6.987 -1.217 -8.895 1.00 0.00 C ATOM 105 NE ARG A 8 7.140 -0.059 -9.797 1.00 0.00 N ATOM 106 CZ ARG A 8 7.396 1.190 -9.420 1.00 0.00 C ATOM 107 NH1 ARG A 8 7.675 1.496 -8.178 1.00 0.00 N ATOM 108 NH2 ARG A 8 7.354 2.176 -10.283 1.00 0.00 N ATOM 0 H ARG A 8 6.364 0.806 -5.147 1.00 0.00 H new ATOM 0 HA ARG A 8 4.033 -0.841 -5.976 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.055 -1.123 -6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.997 -2.514 -6.403 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.950 -1.715 -8.371 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.380 -0.047 -8.048 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.878 -1.316 -8.275 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.905 -2.130 -9.484 1.00 0.00 H new ATOM 0 HE ARG A 8 7.041 -0.232 -10.797 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.701 0.766 -7.466 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.867 2.465 -7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.122 1.990 -11.259 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.553 3.129 -9.979 1.00 0.00 H new ATOM 122 N CYS A 9 4.426 -2.671 -4.173 1.00 0.00 N ATOM 123 CA CYS A 9 4.185 -3.442 -2.955 1.00 0.00 C ATOM 124 C CYS A 9 4.325 -4.958 -3.196 1.00 0.00 C ATOM 125 O CYS A 9 4.269 -5.391 -4.349 1.00 0.00 O ATOM 126 CB CYS A 9 2.766 -3.127 -2.460 1.00 0.00 C ATOM 127 SG CYS A 9 2.478 -1.401 -2.031 1.00 0.00 S ATOM 0 H CYS A 9 4.101 -3.147 -5.015 1.00 0.00 H new ATOM 0 HA CYS A 9 4.931 -3.162 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.054 -3.418 -3.233 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.557 -3.743 -1.586 1.00 0.00 H new ATOM 132 N PRO A 10 4.466 -5.769 -2.126 1.00 0.00 N ATOM 133 CA PRO A 10 4.450 -7.231 -2.190 1.00 0.00 C ATOM 134 C PRO A 10 3.232 -7.847 -2.892 1.00 0.00 C ATOM 135 O PRO A 10 2.142 -7.271 -2.923 1.00 0.00 O ATOM 136 CB PRO A 10 4.520 -7.708 -0.732 1.00 0.00 C ATOM 137 CG PRO A 10 5.240 -6.570 -0.015 1.00 0.00 C ATOM 138 CD PRO A 10 4.775 -5.328 -0.771 1.00 0.00 C ATOM 0 HA PRO A 10 5.291 -7.558 -2.801 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.526 -7.877 -0.318 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.067 -8.647 -0.643 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.969 -6.524 1.040 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.323 -6.687 -0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.898 -4.888 -0.295 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.551 -4.563 -0.778 1.00 0.00 H new ATOM 146 N SER A 11 3.420 -9.075 -3.387 1.00 0.00 N ATOM 147 CA SER A 11 2.442 -9.904 -4.091 1.00 0.00 C ATOM 148 C SER A 11 1.124 -10.043 -3.320 1.00 0.00 C ATOM 149 O SER A 11 1.039 -10.797 -2.352 1.00 0.00 O ATOM 150 CB SER A 11 3.052 -11.286 -4.358 1.00 0.00 C ATOM 151 OG SER A 11 4.286 -11.153 -5.040 1.00 0.00 O ATOM 0 H SER A 11 4.321 -9.546 -3.299 1.00 0.00 H new ATOM 0 HA SER A 11 2.202 -9.410 -5.033 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.204 -11.813 -3.416 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.363 -11.887 -4.952 1.00 0.00 H new ATOM 0 HG SER A 11 4.667 -12.041 -5.203 1.00 0.00 H new ATOM 157 N GLY A 12 0.098 -9.303 -3.753 1.00 0.00 N ATOM 158 CA GLY A 12 -1.242 -9.319 -3.163 1.00 0.00 C ATOM 159 C GLY A 12 -1.568 -8.115 -2.275 1.00 0.00 C ATOM 160 O GLY A 12 -2.706 -8.004 -1.827 1.00 0.00 O ATOM 0 H GLY A 12 0.180 -8.662 -4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.977 -9.369 -3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.353 -10.229 -2.573 1.00 0.00 H new ATOM 164 N MET A 13 -0.631 -7.193 -2.031 1.00 0.00 N ATOM 165 CA MET A 13 -0.918 -5.928 -1.339 1.00 0.00 C ATOM 166 C MET A 13 -1.675 -4.925 -2.238 1.00 0.00 C ATOM 167 O MET A 13 -2.048 -5.232 -3.376 1.00 0.00 O ATOM 168 CB MET A 13 0.404 -5.345 -0.810 1.00 0.00 C ATOM 169 CG MET A 13 1.042 -6.216 0.279 1.00 0.00 C ATOM 170 SD MET A 13 0.118 -6.274 1.837 1.00 0.00 S ATOM 171 CE MET A 13 1.153 -7.448 2.749 1.00 0.00 C ATOM 0 H MET A 13 0.345 -7.300 -2.306 1.00 0.00 H new ATOM 0 HA MET A 13 -1.586 -6.126 -0.501 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.105 -5.235 -1.638 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.222 -4.347 -0.411 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.149 -7.231 -0.103 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.046 -5.844 0.481 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.733 -7.608 3.742 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.187 -8.396 2.213 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.162 -7.047 2.842 1.00 0.00 H new ATOM 181 N CYS A 14 -1.895 -3.715 -1.716 1.00 0.00 N ATOM 182 CA CYS A 14 -2.209 -2.484 -2.443 1.00 0.00 C ATOM 183 C CYS A 14 -1.247 -1.372 -2.020 1.00 0.00 C ATOM 184 O CYS A 14 -1.008 -1.203 -0.824 1.00 0.00 O ATOM 185 CB CYS A 14 -3.637 -2.041 -2.130 1.00 0.00 C ATOM 186 SG CYS A 14 -4.950 -3.001 -2.914 1.00 0.00 S ATOM 0 H CYS A 14 -1.856 -3.560 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.109 -2.676 -3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.780 -2.080 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.747 -0.999 -2.429 1.00 0.00 H new ATOM 191 N CYS A 15 -0.754 -0.578 -2.982 1.00 0.00 N ATOM 192 CA CYS A 15 -0.211 0.751 -2.703 1.00 0.00 C ATOM 193 C CYS A 15 -1.378 1.733 -2.568 1.00 0.00 C ATOM 194 O CYS A 15 -2.064 2.027 -3.547 1.00 0.00 O ATOM 195 CB CYS A 15 0.767 1.215 -3.790 1.00 0.00 C ATOM 196 SG CYS A 15 1.497 2.831 -3.402 1.00 0.00 S ATOM 0 H CYS A 15 -0.722 -0.840 -3.967 1.00 0.00 H new ATOM 0 HA CYS A 15 0.357 0.711 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.561 0.476 -3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.246 1.272 -4.746 1.00 0.00 H new ATOM 201 N SER A 16 -1.647 2.173 -1.340 1.00 0.00 N ATOM 202 CA SER A 16 -2.798 3.017 -1.019 1.00 0.00 C ATOM 203 C SER A 16 -2.626 4.488 -1.418 1.00 0.00 C ATOM 204 O SER A 16 -1.514 4.985 -1.601 1.00 0.00 O ATOM 205 CB SER A 16 -3.069 2.918 0.478 1.00 0.00 C ATOM 206 OG SER A 16 -2.017 3.498 1.225 1.00 0.00 O ATOM 0 H SER A 16 -1.066 1.952 -0.531 1.00 0.00 H new ATOM 0 HA SER A 16 -3.639 2.647 -1.605 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.007 3.420 0.715 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.187 1.872 0.761 1.00 0.00 H new ATOM 0 HG SER A 16 -1.351 2.812 1.439 1.00 0.00 H new ATOM 212 N GLN A 17 -3.744 5.227 -1.419 1.00 0.00 N ATOM 213 CA GLN A 17 -3.800 6.684 -1.582 1.00 0.00 C ATOM 214 C GLN A 17 -3.009 7.453 -0.509 1.00 0.00 C ATOM 215 O GLN A 17 -2.670 8.615 -0.706 1.00 0.00 O ATOM 216 CB GLN A 17 -5.270 7.156 -1.621 1.00 0.00 C ATOM 217 CG GLN A 17 -6.058 7.027 -0.304 1.00 0.00 C ATOM 218 CD GLN A 17 -6.755 5.683 -0.158 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.149 4.622 -0.222 1.00 0.00 O ATOM 220 NE2 GLN A 17 -8.052 5.687 0.059 1.00 0.00 N ATOM 0 H GLN A 17 -4.667 4.810 -1.302 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.315 6.912 -2.531 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.287 8.201 -1.930 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.793 6.588 -2.391 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.378 7.170 0.536 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.801 7.823 -0.252 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.557 6.571 0.112 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.553 4.806 0.174 1.00 0.00 H new ATOM 255 N GLY A 19 0.029 6.666 0.198 1.00 0.00 N ATOM 256 CA GLY A 19 1.422 6.430 -0.190 1.00 0.00 C ATOM 257 C GLY A 19 2.063 5.257 0.556 1.00 0.00 C ATOM 258 O GLY A 19 3.284 5.184 0.642 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.467 6.239 -1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.003 7.333 -0.003 1.00 0.00 H new ATOM 262 N TYR A 20 1.240 4.369 1.131 1.00 0.00 N ATOM 263 CA TYR A 20 1.611 3.250 2.000 1.00 0.00 C ATOM 264 C TYR A 20 1.103 1.928 1.410 1.00 0.00 C ATOM 265 O TYR A 20 -0.084 1.833 1.072 1.00 0.00 O ATOM 266 CB TYR A 20 0.984 3.427 3.399 1.00 0.00 C ATOM 267 CG TYR A 20 1.738 4.238 4.444 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.545 5.338 4.090 1.00 0.00 C ATOM 269 CD2 TYR A 20 1.594 3.898 5.807 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.231 6.067 5.076 1.00 0.00 C ATOM 271 CE2 TYR A 20 2.283 4.621 6.798 1.00 0.00 C ATOM 272 CZ TYR A 20 3.116 5.700 6.432 1.00 0.00 C ATOM 273 OH TYR A 20 3.812 6.368 7.387 1.00 0.00 O ATOM 0 H TYR A 20 0.231 4.419 0.990 1.00 0.00 H new ATOM 0 HA TYR A 20 2.698 3.231 2.078 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.006 3.889 3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.814 2.433 3.812 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.637 5.623 3.052 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.951 3.078 6.090 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.847 6.909 4.795 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.175 4.351 7.838 1.00 0.00 H new ATOM 0 HH TYR A 20 3.613 5.983 8.266 1.00 0.00 H new ATOM 283 N CYS A 21 1.955 0.896 1.362 1.00 0.00 N ATOM 284 CA CYS A 21 1.513 -0.483 1.118 1.00 0.00 C ATOM 285 C CYS A 21 0.645 -1.032 2.258 1.00 0.00 C ATOM 286 O CYS A 21 0.959 -0.787 3.425 1.00 0.00 O ATOM 287 CB CYS A 21 2.713 -1.425 0.967 1.00 0.00 C ATOM 288 SG CYS A 21 3.741 -1.125 -0.473 1.00 0.00 S ATOM 0 H CYS A 21 2.962 0.992 1.490 1.00 0.00 H new ATOM 0 HA CYS A 21 0.926 -0.445 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.333 -1.344 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.347 -2.451 0.925 1.00 0.00 H new ATOM 293 N GLY A 22 -0.336 -1.879 1.927 1.00 0.00 N ATOM 294 CA GLY A 22 -1.047 -2.728 2.887 1.00 0.00 C ATOM 295 C GLY A 22 -2.201 -3.527 2.266 1.00 0.00 C ATOM 296 O GLY A 22 -2.324 -3.601 1.044 1.00 0.00 O ATOM 0 H GLY A 22 -0.663 -1.995 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.339 -3.422 3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.439 -2.104 3.690 1.00 0.00 H new ATOM 300 N LYS A 23 -3.046 -4.112 3.126 1.00 0.00 N ATOM 301 CA LYS A 23 -4.289 -4.832 2.790 1.00 0.00 C ATOM 302 C LYS A 23 -5.466 -4.358 3.654 1.00 0.00 C ATOM 303 O LYS A 23 -5.266 -3.628 4.624 1.00 0.00 O ATOM 304 CB LYS A 23 -4.067 -6.353 2.914 1.00 0.00 C ATOM 305 CG LYS A 23 -3.695 -6.953 1.551 1.00 0.00 C ATOM 306 CD LYS A 23 -3.472 -8.473 1.583 1.00 0.00 C ATOM 307 CE LYS A 23 -4.626 -9.292 2.180 1.00 0.00 C ATOM 308 NZ LYS A 23 -5.939 -8.975 1.575 1.00 0.00 N ATOM 0 H LYS A 23 -2.874 -4.096 4.131 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.550 -4.607 1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.275 -6.554 3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.971 -6.829 3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.486 -6.726 0.836 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.788 -6.470 1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.291 -8.819 0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.568 -8.679 2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.418 -10.353 2.045 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.674 -9.111 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.671 -9.583 1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.172 -7.978 1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.898 -9.141 0.549 1.00 0.00 H new ATOM 322 N GLY A 24 -6.689 -4.774 3.311 1.00 0.00 N ATOM 323 CA GLY A 24 -7.916 -4.381 4.007 1.00 0.00 C ATOM 324 C GLY A 24 -8.334 -2.922 3.751 1.00 0.00 C ATOM 325 O GLY A 24 -7.652 -2.193 3.021 1.00 0.00 O ATOM 0 H GLY A 24 -6.856 -5.405 2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.726 -5.041 3.697 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.778 -4.527 5.078 1.00 0.00 H new ATOM 329 N PRO A 25 -9.464 -2.465 4.327 1.00 0.00 N ATOM 330 CA PRO A 25 -10.058 -1.146 4.073 1.00 0.00 C ATOM 331 C PRO A 25 -9.108 0.056 4.163 1.00 0.00 C ATOM 332 O PRO A 25 -9.234 0.988 3.374 1.00 0.00 O ATOM 333 CB PRO A 25 -11.211 -1.024 5.073 1.00 0.00 C ATOM 334 CG PRO A 25 -11.664 -2.471 5.248 1.00 0.00 C ATOM 335 CD PRO A 25 -10.353 -3.254 5.172 1.00 0.00 C ATOM 0 HA PRO A 25 -10.376 -1.105 3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.883 -0.586 6.016 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.013 -0.393 4.690 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.170 -2.623 6.201 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.360 -2.773 4.466 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.925 -3.396 6.164 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.514 -4.246 4.750 1.00 0.00 H new ATOM 343 N LYS A 26 -8.133 0.028 5.083 1.00 0.00 N ATOM 344 CA LYS A 26 -7.157 1.113 5.279 1.00 0.00 C ATOM 345 C LYS A 26 -6.090 1.220 4.178 1.00 0.00 C ATOM 346 O LYS A 26 -5.296 2.160 4.223 1.00 0.00 O ATOM 347 CB LYS A 26 -6.499 1.005 6.673 1.00 0.00 C ATOM 348 CG LYS A 26 -6.770 2.230 7.567 1.00 0.00 C ATOM 349 CD LYS A 26 -6.166 3.558 7.066 1.00 0.00 C ATOM 350 CE LYS A 26 -4.630 3.554 7.097 1.00 0.00 C ATOM 351 NZ LYS A 26 -4.054 3.976 5.799 1.00 0.00 N ATOM 0 H LYS A 26 -7.997 -0.757 5.720 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.731 2.038 5.213 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.867 0.109 7.173 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.423 0.883 6.551 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.848 2.355 7.667 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.379 2.025 8.564 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.505 3.746 6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.537 4.377 7.682 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.280 4.222 7.884 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.274 2.554 7.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.092 3.591 5.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.648 3.619 5.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.017 5.014 5.757 1.00 0.00 H new ATOM 365 N TYR A 27 -6.039 0.293 3.214 1.00 0.00 N ATOM 366 CA TYR A 27 -5.062 0.333 2.111 1.00 0.00 C ATOM 367 C TYR A 27 -5.574 -0.158 0.751 1.00 0.00 C ATOM 368 O TYR A 27 -5.062 0.279 -0.277 1.00 0.00 O ATOM 369 CB TYR A 27 -3.818 -0.489 2.489 1.00 0.00 C ATOM 370 CG TYR A 27 -3.153 -0.045 3.785 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.297 1.070 3.784 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.439 -0.699 5.001 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.765 1.561 4.990 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.887 -0.233 6.210 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.060 0.911 6.205 1.00 0.00 C ATOM 376 OH TYR A 27 -1.568 1.420 7.366 1.00 0.00 O ATOM 0 H TYR A 27 -6.671 -0.506 3.173 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.836 1.392 1.982 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.102 -1.538 2.579 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.092 -0.423 1.679 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.046 1.553 2.851 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.086 -1.564 5.005 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.131 2.435 4.985 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.095 -0.748 7.136 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.859 0.862 8.117 1.00 0.00 H new ATOM 386 N CYS A 28 -6.519 -1.102 0.746 1.00 0.00 N ATOM 387 CA CYS A 28 -6.780 -2.002 -0.372 1.00 0.00 C ATOM 388 C CYS A 28 -8.245 -2.426 -0.541 1.00 0.00 C ATOM 389 O CYS A 28 -8.615 -2.929 -1.601 1.00 0.00 O ATOM 390 CB CYS A 28 -5.942 -3.255 -0.072 1.00 0.00 C ATOM 391 SG CYS A 28 -5.473 -4.311 -1.457 1.00 0.00 S ATOM 0 H CYS A 28 -7.137 -1.263 1.541 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.529 -1.486 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.028 -2.934 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.497 -3.865 0.640 1.00 0.00 H new