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 Set 1.1: A 11 SER OG : rot -3:sc= 0.913 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -92:sc= 1.25 USER MOD Single : A 17 GLN : amide:sc= 0.852 K(o=0.85,f=-5.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= 2.19 (180deg=1.66) USER MOD Single : A 26 LYS NZ :NH3+ -163:sc= -0.0499 (180deg=-0.278) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.828 2.819 3.223 1.00 0.00 N ATOM 27 CA GLU A 3 6.395 3.332 1.924 1.00 0.00 C ATOM 28 C GLU A 3 5.523 2.304 1.159 1.00 0.00 C ATOM 29 O GLU A 3 5.102 1.264 1.694 1.00 0.00 O ATOM 30 CB GLU A 3 7.615 3.801 1.098 1.00 0.00 C ATOM 31 CG GLU A 3 8.611 2.690 0.723 1.00 0.00 C ATOM 32 CD GLU A 3 9.608 3.162 -0.346 1.00 0.00 C ATOM 33 OE1 GLU A 3 10.121 4.298 -0.272 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.907 2.394 -1.290 1.00 0.00 O ATOM 0 HA GLU A 3 5.757 4.199 2.094 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.256 4.271 0.182 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.145 4.568 1.663 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.154 2.372 1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.066 1.821 0.355 1.00 0.00 H new ATOM 41 N CYS A 4 5.237 2.635 -0.104 1.00 0.00 N ATOM 42 CA CYS A 4 5.094 1.717 -1.226 1.00 0.00 C ATOM 43 C CYS A 4 6.426 1.647 -1.988 1.00 0.00 C ATOM 44 O CYS A 4 6.961 2.690 -2.362 1.00 0.00 O ATOM 45 CB CYS A 4 3.950 2.184 -2.145 1.00 0.00 C ATOM 46 SG CYS A 4 2.371 2.469 -1.305 1.00 0.00 S ATOM 0 H CYS A 4 5.092 3.606 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 4 4.844 0.720 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.254 3.106 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.801 1.437 -2.925 1.00 0.00 H new ATOM 51 N VAL A 5 6.938 0.432 -2.220 1.00 0.00 N ATOM 52 CA VAL A 5 8.260 0.066 -2.766 1.00 0.00 C ATOM 53 C VAL A 5 8.543 0.794 -4.085 1.00 0.00 C ATOM 54 O VAL A 5 8.146 0.315 -5.144 1.00 0.00 O ATOM 55 CB VAL A 5 8.357 -1.472 -2.924 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.665 -1.931 -3.591 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.255 -2.165 -1.557 1.00 0.00 C ATOM 0 H VAL A 5 6.389 -0.402 -2.012 1.00 0.00 H new ATOM 0 HA VAL A 5 9.029 0.386 -2.063 1.00 0.00 H new ATOM 0 HB VAL A 5 7.524 -1.753 -3.569 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.670 -3.018 -3.672 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.739 -1.493 -4.586 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.514 -1.608 -2.988 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.325 -3.245 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.068 -1.825 -0.915 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.300 -1.918 -1.094 1.00 0.00 H new ATOM 67 N ARG A 6 9.155 1.988 -4.037 1.00 0.00 N ATOM 68 CA ARG A 6 9.212 2.943 -5.173 1.00 0.00 C ATOM 69 C ARG A 6 7.853 3.122 -5.896 1.00 0.00 C ATOM 70 O ARG A 6 7.814 3.370 -7.100 1.00 0.00 O ATOM 71 CB ARG A 6 10.335 2.548 -6.168 1.00 0.00 C ATOM 72 CG ARG A 6 11.765 2.404 -5.612 1.00 0.00 C ATOM 73 CD ARG A 6 12.555 3.720 -5.431 1.00 0.00 C ATOM 74 NE ARG A 6 11.936 4.688 -4.503 1.00 0.00 N ATOM 75 CZ ARG A 6 11.617 4.488 -3.230 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.962 3.402 -2.593 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.890 5.358 -2.577 1.00 0.00 N ATOM 0 H ARG A 6 9.632 2.328 -3.202 1.00 0.00 H new ATOM 0 HA ARG A 6 9.450 3.917 -4.746 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.057 1.600 -6.629 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.357 3.294 -6.962 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.710 1.900 -4.647 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.330 1.753 -6.279 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.556 3.481 -5.071 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.672 4.195 -6.405 1.00 0.00 H new ATOM 0 HE ARG A 6 11.731 5.612 -4.882 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.493 2.676 -3.074 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.701 3.280 -1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.561 6.202 -3.046 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.652 5.192 -1.599 1.00 0.00 H new ATOM 91 N GLY A 7 6.731 2.969 -5.181 1.00 0.00 N ATOM 92 CA GLY A 7 5.369 2.991 -5.732 1.00 0.00 C ATOM 93 C GLY A 7 4.795 1.619 -6.132 1.00 0.00 C ATOM 94 O GLY A 7 3.749 1.567 -6.782 1.00 0.00 O ATOM 0 H GLY A 7 6.746 2.822 -4.172 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.705 3.443 -4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.361 3.639 -6.609 1.00 0.00 H new ATOM 98 N ARG A 8 5.464 0.502 -5.815 1.00 0.00 N ATOM 99 CA ARG A 8 5.011 -0.891 -5.954 1.00 0.00 C ATOM 100 C ARG A 8 4.649 -1.482 -4.584 1.00 0.00 C ATOM 101 O ARG A 8 4.893 -0.852 -3.559 1.00 0.00 O ATOM 102 CB ARG A 8 6.141 -1.717 -6.605 1.00 0.00 C ATOM 103 CG ARG A 8 6.793 -1.148 -7.881 1.00 0.00 C ATOM 104 CD ARG A 8 5.863 -1.096 -9.099 1.00 0.00 C ATOM 105 NE ARG A 8 4.795 -0.096 -8.933 1.00 0.00 N ATOM 106 CZ ARG A 8 3.878 0.306 -9.797 1.00 0.00 C ATOM 107 NH1 ARG A 8 3.825 -0.147 -11.028 1.00 0.00 N ATOM 108 NH2 ARG A 8 2.989 1.182 -9.400 1.00 0.00 N ATOM 0 H ARG A 8 6.406 0.551 -5.426 1.00 0.00 H new ATOM 0 HA ARG A 8 4.120 -0.921 -6.580 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.925 -1.859 -5.861 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.743 -2.704 -6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.154 -0.141 -7.672 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.664 -1.754 -8.130 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.445 -0.861 -9.990 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.419 -2.078 -9.259 1.00 0.00 H new ATOM 0 HE ARG A 8 4.757 0.352 -8.018 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.507 -0.834 -11.348 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.102 0.188 -11.664 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.015 1.538 -8.444 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.271 1.509 -10.047 1.00 0.00 H new ATOM 122 N CYS A 9 4.103 -2.703 -4.554 1.00 0.00 N ATOM 123 CA CYS A 9 3.772 -3.405 -3.310 1.00 0.00 C ATOM 124 C CYS A 9 4.100 -4.911 -3.372 1.00 0.00 C ATOM 125 O CYS A 9 3.735 -5.563 -4.352 1.00 0.00 O ATOM 126 CB CYS A 9 2.286 -3.201 -2.986 1.00 0.00 C ATOM 127 SG CYS A 9 1.805 -1.555 -2.395 1.00 0.00 S ATOM 0 H CYS A 9 3.878 -3.234 -5.396 1.00 0.00 H new ATOM 0 HA CYS A 9 4.390 -2.980 -2.520 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.708 -3.424 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.998 -3.932 -2.231 1.00 0.00 H new ATOM 132 N PRO A 10 4.759 -5.483 -2.342 1.00 0.00 N ATOM 133 CA PRO A 10 5.072 -6.910 -2.268 1.00 0.00 C ATOM 134 C PRO A 10 3.875 -7.734 -1.762 1.00 0.00 C ATOM 135 O PRO A 10 2.940 -7.209 -1.154 1.00 0.00 O ATOM 136 CB PRO A 10 6.238 -6.987 -1.276 1.00 0.00 C ATOM 137 CG PRO A 10 5.901 -5.882 -0.274 1.00 0.00 C ATOM 138 CD PRO A 10 5.276 -4.802 -1.158 1.00 0.00 C ATOM 0 HA PRO A 10 5.317 -7.322 -3.247 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.298 -7.964 -0.796 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.197 -6.812 -1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.208 -6.229 0.492 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.790 -5.518 0.241 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.477 -4.283 -0.629 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.016 -4.051 -1.435 1.00 0.00 H new ATOM 146 N SER A 11 3.930 -9.064 -1.908 1.00 0.00 N ATOM 147 CA SER A 11 2.935 -10.021 -1.372 1.00 0.00 C ATOM 148 C SER A 11 1.476 -9.749 -1.767 1.00 0.00 C ATOM 149 O SER A 11 0.525 -10.067 -1.047 1.00 0.00 O ATOM 150 CB SER A 11 3.110 -10.162 0.150 1.00 0.00 C ATOM 151 OG SER A 11 2.767 -8.953 0.804 1.00 0.00 O ATOM 0 H SER A 11 4.686 -9.524 -2.415 1.00 0.00 H new ATOM 0 HA SER A 11 3.149 -10.975 -1.854 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.483 -10.973 0.520 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.142 -10.427 0.380 1.00 0.00 H new ATOM 0 HG SER A 11 2.534 -8.275 0.136 1.00 0.00 H new ATOM 157 N GLY A 12 1.311 -9.118 -2.928 1.00 0.00 N ATOM 158 CA GLY A 12 0.046 -8.570 -3.414 1.00 0.00 C ATOM 159 C GLY A 12 -0.623 -7.600 -2.429 1.00 0.00 C ATOM 160 O GLY A 12 -1.846 -7.628 -2.288 1.00 0.00 O ATOM 0 H GLY A 12 2.082 -8.969 -3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.222 -8.053 -4.357 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.639 -9.391 -3.624 1.00 0.00 H new ATOM 164 N MET A 13 0.150 -6.813 -1.667 1.00 0.00 N ATOM 165 CA MET A 13 -0.374 -5.633 -0.969 1.00 0.00 C ATOM 166 C MET A 13 -0.797 -4.549 -1.976 1.00 0.00 C ATOM 167 O MET A 13 -0.492 -4.621 -3.166 1.00 0.00 O ATOM 168 CB MET A 13 0.670 -5.076 0.012 1.00 0.00 C ATOM 169 CG MET A 13 0.855 -5.939 1.255 1.00 0.00 C ATOM 170 SD MET A 13 2.086 -5.264 2.398 1.00 0.00 S ATOM 171 CE MET A 13 2.114 -6.601 3.620 1.00 0.00 C ATOM 0 H MET A 13 1.146 -6.975 -1.519 1.00 0.00 H new ATOM 0 HA MET A 13 -1.253 -5.937 -0.401 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.627 -4.983 -0.502 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.372 -4.073 0.317 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.100 -6.035 1.771 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.156 -6.942 0.954 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.825 -6.357 4.410 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.120 -6.721 4.051 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.414 -7.530 3.136 1.00 0.00 H new ATOM 181 N CYS A 14 -1.467 -3.517 -1.469 1.00 0.00 N ATOM 182 CA CYS A 14 -1.996 -2.394 -2.236 1.00 0.00 C ATOM 183 C CYS A 14 -1.581 -1.062 -1.589 1.00 0.00 C ATOM 184 O CYS A 14 -1.407 -0.993 -0.370 1.00 0.00 O ATOM 185 CB CYS A 14 -3.520 -2.532 -2.312 1.00 0.00 C ATOM 186 SG CYS A 14 -4.172 -4.158 -2.784 1.00 0.00 S ATOM 0 H CYS A 14 -1.664 -3.438 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.588 -2.401 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.934 -2.270 -1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.892 -1.797 -3.025 1.00 0.00 H new ATOM 191 N CYS A 15 -1.399 -0.015 -2.401 1.00 0.00 N ATOM 192 CA CYS A 15 -0.805 1.259 -1.987 1.00 0.00 C ATOM 193 C CYS A 15 -1.874 2.267 -1.526 1.00 0.00 C ATOM 194 O CYS A 15 -2.657 2.772 -2.339 1.00 0.00 O ATOM 195 CB CYS A 15 0.050 1.804 -3.142 1.00 0.00 C ATOM 196 SG CYS A 15 1.089 3.219 -2.698 1.00 0.00 S ATOM 0 H CYS A 15 -1.667 -0.031 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.164 1.094 -1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.688 1.003 -3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.609 2.095 -3.960 1.00 0.00 H new ATOM 201 N SER A 16 -1.923 2.549 -0.218 1.00 0.00 N ATOM 202 CA SER A 16 -2.835 3.531 0.395 1.00 0.00 C ATOM 203 C SER A 16 -2.552 4.983 -0.019 1.00 0.00 C ATOM 204 O SER A 16 -1.468 5.327 -0.494 1.00 0.00 O ATOM 205 CB SER A 16 -2.780 3.447 1.924 1.00 0.00 C ATOM 206 OG SER A 16 -1.478 3.742 2.396 1.00 0.00 O ATOM 0 H SER A 16 -1.316 2.091 0.462 1.00 0.00 H new ATOM 0 HA SER A 16 -3.826 3.266 0.026 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.496 4.145 2.357 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.072 2.448 2.249 1.00 0.00 H new ATOM 0 HG SER A 16 -0.964 2.912 2.477 1.00 0.00 H new ATOM 212 N GLN A 17 -3.519 5.860 0.269 1.00 0.00 N ATOM 213 CA GLN A 17 -3.448 7.323 0.173 1.00 0.00 C ATOM 214 C GLN A 17 -2.248 7.951 0.901 1.00 0.00 C ATOM 215 O GLN A 17 -1.837 9.054 0.556 1.00 0.00 O ATOM 216 CB GLN A 17 -4.761 7.933 0.709 1.00 0.00 C ATOM 217 CG GLN A 17 -5.159 7.471 2.127 1.00 0.00 C ATOM 218 CD GLN A 17 -6.152 6.315 2.102 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.006 5.362 1.346 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.207 6.396 2.883 1.00 0.00 N ATOM 0 H GLN A 17 -4.433 5.547 0.597 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.307 7.553 -0.883 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.667 9.019 0.709 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.569 7.683 0.021 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.265 7.167 2.672 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.594 8.309 2.671 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.318 7.194 3.509 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.914 5.661 2.863 1.00 0.00 H new ATOM 255 N GLY A 19 0.779 6.728 0.760 1.00 0.00 N ATOM 256 CA GLY A 19 1.967 6.207 0.091 1.00 0.00 C ATOM 257 C GLY A 19 2.571 5.017 0.838 1.00 0.00 C ATOM 258 O GLY A 19 3.783 4.838 0.801 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.708 5.904 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.712 6.998 0.007 1.00 0.00 H new ATOM 262 N TYR A 20 1.737 4.235 1.541 1.00 0.00 N ATOM 263 CA TYR A 20 2.087 3.055 2.341 1.00 0.00 C ATOM 264 C TYR A 20 1.351 1.819 1.801 1.00 0.00 C ATOM 265 O TYR A 20 0.118 1.841 1.711 1.00 0.00 O ATOM 266 CB TYR A 20 1.687 3.275 3.818 1.00 0.00 C ATOM 267 CG TYR A 20 2.702 3.927 4.744 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.572 4.941 4.295 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.746 3.530 6.099 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.506 5.518 5.171 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.684 4.099 6.979 1.00 0.00 C ATOM 272 CZ TYR A 20 4.578 5.087 6.511 1.00 0.00 C ATOM 273 OH TYR A 20 5.518 5.599 7.347 1.00 0.00 O ATOM 0 H TYR A 20 0.735 4.424 1.566 1.00 0.00 H new ATOM 0 HA TYR A 20 3.164 2.899 2.276 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.783 3.884 3.832 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.424 2.305 4.241 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.520 5.277 3.270 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.054 2.784 6.462 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.170 6.293 4.817 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.721 3.781 8.010 1.00 0.00 H new ATOM 0 HH TYR A 20 5.424 5.192 8.233 1.00 0.00 H new ATOM 283 N CYS A 21 2.080 0.735 1.485 1.00 0.00 N ATOM 284 CA CYS A 21 1.459 -0.560 1.161 1.00 0.00 C ATOM 285 C CYS A 21 0.777 -1.205 2.374 1.00 0.00 C ATOM 286 O CYS A 21 1.275 -1.082 3.495 1.00 0.00 O ATOM 287 CB CYS A 21 2.496 -1.553 0.627 1.00 0.00 C ATOM 288 SG CYS A 21 3.192 -1.123 -0.970 1.00 0.00 S ATOM 0 H CYS A 21 3.099 0.730 1.447 1.00 0.00 H new ATOM 0 HA CYS A 21 0.708 -0.343 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.307 -1.636 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.033 -2.537 0.553 1.00 0.00 H new ATOM 293 N GLY A 22 -0.288 -1.972 2.120 1.00 0.00 N ATOM 294 CA GLY A 22 -1.008 -2.790 3.100 1.00 0.00 C ATOM 295 C GLY A 22 -2.112 -3.628 2.443 1.00 0.00 C ATOM 296 O GLY A 22 -2.063 -3.890 1.240 1.00 0.00 O ATOM 0 H GLY A 22 -0.689 -2.042 1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.305 -3.450 3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.446 -2.144 3.861 1.00 0.00 H new ATOM 300 N LYS A 23 -3.099 -4.077 3.230 1.00 0.00 N ATOM 301 CA LYS A 23 -4.217 -4.922 2.778 1.00 0.00 C ATOM 302 C LYS A 23 -5.565 -4.310 3.179 1.00 0.00 C ATOM 303 O LYS A 23 -5.649 -3.557 4.146 1.00 0.00 O ATOM 304 CB LYS A 23 -4.078 -6.332 3.391 1.00 0.00 C ATOM 305 CG LYS A 23 -2.852 -7.144 2.934 1.00 0.00 C ATOM 306 CD LYS A 23 -2.987 -7.703 1.509 1.00 0.00 C ATOM 307 CE LYS A 23 -1.777 -8.589 1.188 1.00 0.00 C ATOM 308 NZ LYS A 23 -1.932 -9.296 -0.104 1.00 0.00 N ATOM 0 H LYS A 23 -3.145 -3.858 4.225 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.184 -4.989 1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.041 -6.234 4.476 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.976 -6.901 3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.966 -6.511 2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.694 -7.970 3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.907 -8.280 1.419 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.053 -6.885 0.791 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.876 -7.976 1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.641 -9.319 1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.015 -9.689 -0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.621 -10.068 0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.269 -8.629 -0.827 1.00 0.00 H new ATOM 322 N GLY A 24 -6.632 -4.682 2.465 1.00 0.00 N ATOM 323 CA GLY A 24 -8.010 -4.332 2.815 1.00 0.00 C ATOM 324 C GLY A 24 -8.493 -2.958 2.308 1.00 0.00 C ATOM 325 O GLY A 24 -7.778 -2.269 1.572 1.00 0.00 O ATOM 0 H GLY A 24 -6.561 -5.243 1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.674 -5.100 2.419 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.108 -4.355 3.900 1.00 0.00 H new ATOM 329 N PRO A 25 -9.729 -2.557 2.678 1.00 0.00 N ATOM 330 CA PRO A 25 -10.432 -1.388 2.133 1.00 0.00 C ATOM 331 C PRO A 25 -9.721 -0.033 2.228 1.00 0.00 C ATOM 332 O PRO A 25 -10.053 0.861 1.461 1.00 0.00 O ATOM 333 CB PRO A 25 -11.767 -1.325 2.883 1.00 0.00 C ATOM 334 CG PRO A 25 -12.038 -2.780 3.243 1.00 0.00 C ATOM 335 CD PRO A 25 -10.638 -3.319 3.530 1.00 0.00 C ATOM 0 HA PRO A 25 -10.515 -1.539 1.057 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.700 -0.697 3.771 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.559 -0.911 2.259 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.692 -2.868 4.111 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.519 -3.317 2.426 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.381 -3.196 4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.578 -4.385 3.309 1.00 0.00 H new ATOM 343 N LYS A 26 -8.762 0.150 3.147 1.00 0.00 N ATOM 344 CA LYS A 26 -7.962 1.383 3.296 1.00 0.00 C ATOM 345 C LYS A 26 -6.641 1.353 2.502 1.00 0.00 C ATOM 346 O LYS A 26 -5.868 2.307 2.554 1.00 0.00 O ATOM 347 CB LYS A 26 -7.728 1.653 4.796 1.00 0.00 C ATOM 348 CG LYS A 26 -8.782 2.560 5.460 1.00 0.00 C ATOM 349 CD LYS A 26 -10.243 2.067 5.490 1.00 0.00 C ATOM 350 CE LYS A 26 -11.071 2.388 4.235 1.00 0.00 C ATOM 351 NZ LYS A 26 -11.181 3.838 3.965 1.00 0.00 N ATOM 0 H LYS A 26 -8.512 -0.570 3.825 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.529 2.207 2.863 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.705 0.699 5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.746 2.109 4.920 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.469 2.739 6.488 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.764 3.523 4.949 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.242 0.987 5.638 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.740 2.506 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.618 1.898 3.373 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.071 1.970 4.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.964 4.009 3.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.364 4.344 4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.293 4.182 3.548 1.00 0.00 H new ATOM 365 N TYR A 27 -6.380 0.266 1.769 1.00 0.00 N ATOM 366 CA TYR A 27 -5.146 0.050 1.011 1.00 0.00 C ATOM 367 C TYR A 27 -5.416 -0.357 -0.439 1.00 0.00 C ATOM 368 O TYR A 27 -4.776 0.184 -1.339 1.00 0.00 O ATOM 369 CB TYR A 27 -4.291 -0.992 1.736 1.00 0.00 C ATOM 370 CG TYR A 27 -3.704 -0.479 3.037 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.408 -0.610 4.249 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.456 0.168 3.022 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.871 -0.094 5.443 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.907 0.681 4.211 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.617 0.557 5.425 1.00 0.00 C ATOM 376 OH TYR A 27 -2.078 1.060 6.567 1.00 0.00 O ATOM 0 H TYR A 27 -7.039 -0.508 1.685 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.602 0.993 0.959 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.899 -1.873 1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.481 -1.309 1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.366 -1.109 4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.916 0.272 2.093 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.416 -0.195 6.370 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.944 1.169 4.195 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.212 1.472 6.366 1.00 0.00 H new ATOM 386 N CYS A 28 -6.362 -1.279 -0.675 1.00 0.00 N ATOM 387 CA CYS A 28 -6.852 -1.615 -2.018 1.00 0.00 C ATOM 388 C CYS A 28 -8.149 -0.871 -2.390 1.00 0.00 C ATOM 389 O CYS A 28 -8.483 -0.774 -3.567 1.00 0.00 O ATOM 390 CB CYS A 28 -6.992 -3.139 -2.168 1.00 0.00 C ATOM 391 SG CYS A 28 -6.024 -3.787 -3.557 1.00 0.00 S ATOM 0 H CYS A 28 -6.811 -1.816 0.067 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.107 -1.268 -2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.670 -3.623 -1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.042 -3.393 -2.311 1.00 0.00 H new