USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 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= 0.0042 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -95:sc= 1.36 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 2.03 (180deg=1.96) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.621 2.667 3.046 1.00 0.00 N ATOM 27 CA GLU A 3 6.208 3.164 1.733 1.00 0.00 C ATOM 28 C GLU A 3 5.240 2.171 1.042 1.00 0.00 C ATOM 29 O GLU A 3 4.946 1.083 1.566 1.00 0.00 O ATOM 30 CB GLU A 3 7.491 3.406 0.903 1.00 0.00 C ATOM 31 CG GLU A 3 7.365 4.573 -0.083 1.00 0.00 C ATOM 32 CD GLU A 3 8.704 4.898 -0.758 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.144 4.174 -1.686 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.305 5.928 -0.394 1.00 0.00 O ATOM 0 HA GLU A 3 5.656 4.099 1.830 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.322 3.600 1.581 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.735 2.498 0.351 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.625 4.327 -0.844 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.000 5.455 0.443 1.00 0.00 H new ATOM 41 N CYS A 4 4.729 2.539 -0.137 1.00 0.00 N ATOM 42 CA CYS A 4 4.552 1.648 -1.285 1.00 0.00 C ATOM 43 C CYS A 4 5.883 1.648 -2.039 1.00 0.00 C ATOM 44 O CYS A 4 6.232 2.672 -2.619 1.00 0.00 O ATOM 45 CB CYS A 4 3.427 2.138 -2.213 1.00 0.00 C ATOM 46 SG CYS A 4 1.832 2.498 -1.442 1.00 0.00 S ATOM 0 H CYS A 4 4.419 3.493 -0.323 1.00 0.00 H new ATOM 0 HA CYS A 4 4.272 0.649 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.772 3.041 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.269 1.383 -2.983 1.00 0.00 H new ATOM 51 N VAL A 5 6.654 0.557 -1.971 1.00 0.00 N ATOM 52 CA VAL A 5 8.105 0.506 -2.221 1.00 0.00 C ATOM 53 C VAL A 5 8.457 1.066 -3.601 1.00 0.00 C ATOM 54 O VAL A 5 8.329 0.371 -4.611 1.00 0.00 O ATOM 55 CB VAL A 5 8.647 -0.928 -2.025 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.174 -0.974 -2.190 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.309 -1.473 -0.627 1.00 0.00 C ATOM 0 H VAL A 5 6.270 -0.357 -1.730 1.00 0.00 H new ATOM 0 HA VAL A 5 8.595 1.146 -1.487 1.00 0.00 H new ATOM 0 HB VAL A 5 8.169 -1.542 -2.788 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.525 -1.996 -2.046 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.442 -0.636 -3.191 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.640 -0.323 -1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.705 -2.483 -0.525 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.755 -0.830 0.132 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.227 -1.493 -0.496 1.00 0.00 H new ATOM 67 N ARG A 6 8.833 2.350 -3.664 1.00 0.00 N ATOM 68 CA ARG A 6 9.004 3.143 -4.890 1.00 0.00 C ATOM 69 C ARG A 6 7.838 2.950 -5.880 1.00 0.00 C ATOM 70 O ARG A 6 8.034 2.869 -7.093 1.00 0.00 O ATOM 71 CB ARG A 6 10.397 2.850 -5.479 1.00 0.00 C ATOM 72 CG ARG A 6 11.567 3.090 -4.500 1.00 0.00 C ATOM 73 CD ARG A 6 11.943 4.565 -4.305 1.00 0.00 C ATOM 74 NE ARG A 6 11.050 5.333 -3.404 1.00 0.00 N ATOM 75 CZ ARG A 6 11.042 6.662 -3.315 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.723 7.419 -4.146 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.366 7.284 -2.386 1.00 0.00 N ATOM 0 H ARG A 6 9.036 2.890 -2.823 1.00 0.00 H new ATOM 0 HA ARG A 6 8.965 4.206 -4.653 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.426 1.813 -5.813 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.544 3.473 -6.361 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.306 2.664 -3.531 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.442 2.550 -4.861 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.958 4.615 -3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.954 5.052 -5.280 1.00 0.00 H new ATOM 0 HE ARG A 6 10.401 4.811 -2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.279 6.991 -4.886 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.695 8.434 -4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.826 6.751 -1.705 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.378 8.303 -2.342 1.00 0.00 H new ATOM 91 N GLY A 7 6.619 2.798 -5.354 1.00 0.00 N ATOM 92 CA GLY A 7 5.365 2.537 -6.062 1.00 0.00 C ATOM 93 C GLY A 7 4.901 1.071 -6.087 1.00 0.00 C ATOM 94 O GLY A 7 3.816 0.815 -6.605 1.00 0.00 O ATOM 0 H GLY A 7 6.474 2.859 -4.346 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.580 3.139 -5.604 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.472 2.882 -7.091 1.00 0.00 H new ATOM 98 N ARG A 8 5.677 0.106 -5.565 1.00 0.00 N ATOM 99 CA ARG A 8 5.333 -1.323 -5.559 1.00 0.00 C ATOM 100 C ARG A 8 4.667 -1.778 -4.248 1.00 0.00 C ATOM 101 O ARG A 8 4.636 -1.065 -3.243 1.00 0.00 O ATOM 102 CB ARG A 8 6.591 -2.165 -5.859 1.00 0.00 C ATOM 103 CG ARG A 8 7.057 -2.171 -7.327 1.00 0.00 C ATOM 104 CD ARG A 8 8.181 -1.182 -7.682 1.00 0.00 C ATOM 105 NE ARG A 8 7.712 0.172 -8.030 1.00 0.00 N ATOM 106 CZ ARG A 8 7.101 0.569 -9.139 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.703 -0.268 -10.069 1.00 0.00 N ATOM 108 NH2 ARG A 8 6.896 1.847 -9.328 1.00 0.00 N ATOM 0 H ARG A 8 6.577 0.303 -5.128 1.00 0.00 H new ATOM 0 HA ARG A 8 4.593 -1.480 -6.343 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.408 -1.797 -5.239 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.398 -3.194 -5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.393 -3.177 -7.577 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.197 -1.956 -7.961 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.866 -1.110 -6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.750 -1.583 -8.521 1.00 0.00 H new ATOM 0 HE ARG A 8 7.878 0.895 -7.330 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.860 -1.269 -9.955 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.237 0.083 -10.906 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.204 2.522 -8.628 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.428 2.169 -10.175 1.00 0.00 H new ATOM 122 N CYS A 9 4.184 -3.023 -4.266 1.00 0.00 N ATOM 123 CA CYS A 9 3.703 -3.794 -3.129 1.00 0.00 C ATOM 124 C CYS A 9 4.241 -5.235 -3.215 1.00 0.00 C ATOM 125 O CYS A 9 4.446 -5.728 -4.327 1.00 0.00 O ATOM 126 CB CYS A 9 2.168 -3.817 -3.154 1.00 0.00 C ATOM 127 SG CYS A 9 1.367 -2.500 -2.227 1.00 0.00 S ATOM 0 H CYS A 9 4.116 -3.550 -5.137 1.00 0.00 H new ATOM 0 HA CYS A 9 4.051 -3.337 -2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.837 -3.763 -4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.828 -4.775 -2.760 1.00 0.00 H new ATOM 132 N PRO A 10 4.421 -5.936 -2.077 1.00 0.00 N ATOM 133 CA PRO A 10 4.564 -7.391 -2.032 1.00 0.00 C ATOM 134 C PRO A 10 3.381 -8.137 -2.669 1.00 0.00 C ATOM 135 O PRO A 10 2.303 -7.574 -2.871 1.00 0.00 O ATOM 136 CB PRO A 10 4.687 -7.752 -0.545 1.00 0.00 C ATOM 137 CG PRO A 10 5.174 -6.462 0.107 1.00 0.00 C ATOM 138 CD PRO A 10 4.501 -5.383 -0.736 1.00 0.00 C ATOM 0 HA PRO A 10 5.436 -7.695 -2.612 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.731 -8.072 -0.131 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.392 -8.569 -0.389 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.877 -6.401 1.154 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.260 -6.379 0.078 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.510 -5.144 -0.350 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.079 -4.459 -0.726 1.00 0.00 H new ATOM 146 N SER A 11 3.581 -9.435 -2.921 1.00 0.00 N ATOM 147 CA SER A 11 2.674 -10.367 -3.597 1.00 0.00 C ATOM 148 C SER A 11 1.214 -10.263 -3.138 1.00 0.00 C ATOM 149 O SER A 11 0.832 -10.825 -2.113 1.00 0.00 O ATOM 150 CB SER A 11 3.196 -11.798 -3.413 1.00 0.00 C ATOM 151 OG SER A 11 4.547 -11.873 -3.830 1.00 0.00 O ATOM 0 H SER A 11 4.446 -9.895 -2.636 1.00 0.00 H new ATOM 0 HA SER A 11 2.665 -10.093 -4.652 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.112 -12.094 -2.367 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.588 -12.494 -3.991 1.00 0.00 H new ATOM 0 HG SER A 11 4.876 -12.788 -3.709 1.00 0.00 H new ATOM 157 N GLY A 12 0.393 -9.539 -3.909 1.00 0.00 N ATOM 158 CA GLY A 12 -1.043 -9.390 -3.670 1.00 0.00 C ATOM 159 C GLY A 12 -1.434 -8.307 -2.657 1.00 0.00 C ATOM 160 O GLY A 12 -2.623 -8.198 -2.348 1.00 0.00 O ATOM 0 H GLY A 12 0.717 -9.031 -4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.531 -9.168 -4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.437 -10.346 -3.325 1.00 0.00 H new ATOM 164 N MET A 13 -0.491 -7.516 -2.132 1.00 0.00 N ATOM 165 CA MET A 13 -0.799 -6.349 -1.292 1.00 0.00 C ATOM 166 C MET A 13 -1.265 -5.137 -2.129 1.00 0.00 C ATOM 167 O MET A 13 -1.250 -5.165 -3.358 1.00 0.00 O ATOM 168 CB MET A 13 0.405 -6.017 -0.396 1.00 0.00 C ATOM 169 CG MET A 13 0.682 -7.117 0.631 1.00 0.00 C ATOM 170 SD MET A 13 1.887 -6.622 1.889 1.00 0.00 S ATOM 171 CE MET A 13 2.024 -8.183 2.797 1.00 0.00 C ATOM 0 H MET A 13 0.508 -7.666 -2.277 1.00 0.00 H new ATOM 0 HA MET A 13 -1.640 -6.601 -0.647 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.289 -5.871 -1.017 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.221 -5.076 0.123 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.252 -7.394 1.120 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.047 -8.005 0.115 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.732 -8.066 3.618 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.048 -8.459 3.196 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.375 -8.966 2.124 1.00 0.00 H new ATOM 181 N CYS A 14 -1.708 -4.075 -1.451 1.00 0.00 N ATOM 182 CA CYS A 14 -2.385 -2.907 -2.014 1.00 0.00 C ATOM 183 C CYS A 14 -1.706 -1.610 -1.546 1.00 0.00 C ATOM 184 O CYS A 14 -1.422 -1.449 -0.357 1.00 0.00 O ATOM 185 CB CYS A 14 -3.845 -2.900 -1.538 1.00 0.00 C ATOM 186 SG CYS A 14 -4.835 -4.393 -1.800 1.00 0.00 S ATOM 0 H CYS A 14 -1.597 -4.005 -0.439 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.335 -2.961 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.846 -2.682 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.353 -2.072 -2.033 1.00 0.00 H new ATOM 191 N CYS A 15 -1.457 -0.671 -2.466 1.00 0.00 N ATOM 192 CA CYS A 15 -0.934 0.655 -2.129 1.00 0.00 C ATOM 193 C CYS A 15 -2.068 1.585 -1.671 1.00 0.00 C ATOM 194 O CYS A 15 -3.062 1.745 -2.385 1.00 0.00 O ATOM 195 CB CYS A 15 -0.183 1.236 -3.333 1.00 0.00 C ATOM 196 SG CYS A 15 0.578 2.850 -3.008 1.00 0.00 S ATOM 0 H CYS A 15 -1.613 -0.810 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.233 0.564 -1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.592 0.534 -3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.875 1.332 -4.170 1.00 0.00 H new ATOM 201 N SER A 16 -1.932 2.192 -0.486 1.00 0.00 N ATOM 202 CA SER A 16 -2.866 3.208 0.017 1.00 0.00 C ATOM 203 C SER A 16 -2.629 4.599 -0.598 1.00 0.00 C ATOM 204 O SER A 16 -1.495 4.948 -0.930 1.00 0.00 O ATOM 205 CB SER A 16 -2.809 3.294 1.544 1.00 0.00 C ATOM 206 OG SER A 16 -1.550 3.746 1.995 1.00 0.00 O ATOM 0 H SER A 16 -1.165 1.991 0.156 1.00 0.00 H new ATOM 0 HA SER A 16 -3.861 2.885 -0.291 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.587 3.970 1.900 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.018 2.314 1.972 1.00 0.00 H new ATOM 0 HG SER A 16 -0.984 2.976 2.211 1.00 0.00 H new ATOM 212 N GLN A 17 -3.669 5.450 -0.651 1.00 0.00 N ATOM 213 CA GLN A 17 -3.540 6.871 -1.006 1.00 0.00 C ATOM 214 C GLN A 17 -2.602 7.642 -0.057 1.00 0.00 C ATOM 215 O GLN A 17 -2.053 8.675 -0.423 1.00 0.00 O ATOM 216 CB GLN A 17 -4.941 7.510 -1.018 1.00 0.00 C ATOM 217 CG GLN A 17 -5.643 7.388 0.344 1.00 0.00 C ATOM 218 CD GLN A 17 -6.915 8.201 0.431 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.915 9.347 0.848 1.00 0.00 O ATOM 220 NE2 GLN A 17 -8.056 7.645 0.096 1.00 0.00 N ATOM 0 H GLN A 17 -4.628 5.168 -0.447 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.087 6.931 -1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.857 8.562 -1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.551 7.031 -1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.875 6.340 0.534 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.959 7.710 1.129 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.073 6.687 -0.255 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.925 8.171 0.186 1.00 0.00 H new ATOM 255 N GLY A 19 0.281 6.606 0.789 1.00 0.00 N ATOM 256 CA GLY A 19 1.644 6.337 0.333 1.00 0.00 C ATOM 257 C GLY A 19 2.284 5.102 0.967 1.00 0.00 C ATOM 258 O GLY A 19 3.486 4.903 0.811 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.635 6.212 -0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.266 7.206 0.549 1.00 0.00 H new ATOM 262 N TYR A 20 1.506 4.283 1.687 1.00 0.00 N ATOM 263 CA TYR A 20 1.955 3.063 2.365 1.00 0.00 C ATOM 264 C TYR A 20 1.277 1.841 1.740 1.00 0.00 C ATOM 265 O TYR A 20 0.052 1.833 1.587 1.00 0.00 O ATOM 266 CB TYR A 20 1.628 3.133 3.871 1.00 0.00 C ATOM 267 CG TYR A 20 2.682 3.742 4.783 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.498 4.811 4.358 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.828 3.236 6.092 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.471 5.349 5.217 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.802 3.772 6.956 1.00 0.00 C ATOM 272 CZ TYR A 20 4.635 4.822 6.514 1.00 0.00 C ATOM 273 OH TYR A 20 5.599 5.309 7.337 1.00 0.00 O ATOM 0 H TYR A 20 0.510 4.460 1.817 1.00 0.00 H new ATOM 0 HA TYR A 20 3.035 2.974 2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.707 3.704 3.991 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.423 2.121 4.220 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.374 5.219 3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.190 2.434 6.433 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.093 6.166 4.884 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.912 3.380 7.956 1.00 0.00 H new ATOM 0 HH TYR A 20 5.570 4.832 8.193 1.00 0.00 H new ATOM 283 N CYS A 21 2.050 0.804 1.401 1.00 0.00 N ATOM 284 CA CYS A 21 1.498 -0.494 1.014 1.00 0.00 C ATOM 285 C CYS A 21 1.004 -1.293 2.236 1.00 0.00 C ATOM 286 O CYS A 21 1.591 -1.187 3.313 1.00 0.00 O ATOM 287 CB CYS A 21 2.568 -1.282 0.253 1.00 0.00 C ATOM 288 SG CYS A 21 1.974 -2.879 -0.330 1.00 0.00 S ATOM 0 H CYS A 21 3.069 0.842 1.388 1.00 0.00 H new ATOM 0 HA CYS A 21 0.633 -0.327 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.910 -0.693 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.431 -1.435 0.902 1.00 0.00 H new ATOM 293 N GLY A 22 -0.018 -2.135 2.052 1.00 0.00 N ATOM 294 CA GLY A 22 -0.552 -3.038 3.072 1.00 0.00 C ATOM 295 C GLY A 22 -1.715 -3.881 2.540 1.00 0.00 C ATOM 296 O GLY A 22 -1.855 -4.067 1.332 1.00 0.00 O ATOM 0 H GLY A 22 -0.510 -2.208 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.242 -3.697 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.889 -2.457 3.930 1.00 0.00 H new ATOM 300 N LYS A 23 -2.550 -4.412 3.443 1.00 0.00 N ATOM 301 CA LYS A 23 -3.769 -5.156 3.097 1.00 0.00 C ATOM 302 C LYS A 23 -4.909 -4.772 4.050 1.00 0.00 C ATOM 303 O LYS A 23 -4.657 -4.335 5.171 1.00 0.00 O ATOM 304 CB LYS A 23 -3.453 -6.669 3.121 1.00 0.00 C ATOM 305 CG LYS A 23 -4.411 -7.530 2.280 1.00 0.00 C ATOM 306 CD LYS A 23 -4.133 -7.415 0.773 1.00 0.00 C ATOM 307 CE LYS A 23 -5.265 -8.068 -0.030 1.00 0.00 C ATOM 308 NZ LYS A 23 -5.146 -7.766 -1.474 1.00 0.00 N ATOM 0 H LYS A 23 -2.396 -4.336 4.448 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.105 -4.900 2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.436 -6.821 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.481 -7.018 4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.320 -8.573 2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.439 -7.227 2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.038 -6.366 0.493 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.184 -7.896 0.534 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.244 -9.147 0.121 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.227 -7.713 0.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.987 -8.120 -1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.071 -6.737 -1.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.296 -8.228 -1.856 1.00 0.00 H new ATOM 322 N GLY A 24 -6.156 -4.921 3.594 1.00 0.00 N ATOM 323 CA GLY A 24 -7.365 -4.489 4.303 1.00 0.00 C ATOM 324 C GLY A 24 -7.936 -3.167 3.758 1.00 0.00 C ATOM 325 O GLY A 24 -7.339 -2.569 2.857 1.00 0.00 O ATOM 0 H GLY A 24 -6.359 -5.358 2.695 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.124 -5.267 4.225 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.137 -4.372 5.362 1.00 0.00 H new ATOM 329 N PRO A 25 -9.086 -2.695 4.286 1.00 0.00 N ATOM 330 CA PRO A 25 -9.811 -1.522 3.786 1.00 0.00 C ATOM 331 C PRO A 25 -8.931 -0.298 3.522 1.00 0.00 C ATOM 332 O PRO A 25 -8.893 0.194 2.398 1.00 0.00 O ATOM 333 CB PRO A 25 -10.913 -1.247 4.817 1.00 0.00 C ATOM 334 CG PRO A 25 -11.212 -2.640 5.365 1.00 0.00 C ATOM 335 CD PRO A 25 -9.840 -3.315 5.369 1.00 0.00 C ATOM 0 HA PRO A 25 -10.223 -1.733 2.799 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.575 -0.567 5.600 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.792 -0.794 4.359 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.642 -2.595 6.366 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.923 -3.176 4.736 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.338 -3.173 6.326 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.933 -4.390 5.214 1.00 0.00 H new ATOM 343 N LYS A 26 -8.141 0.123 4.519 1.00 0.00 N ATOM 344 CA LYS A 26 -7.213 1.266 4.474 1.00 0.00 C ATOM 345 C LYS A 26 -6.162 1.203 3.352 1.00 0.00 C ATOM 346 O LYS A 26 -5.522 2.218 3.079 1.00 0.00 O ATOM 347 CB LYS A 26 -6.521 1.388 5.845 1.00 0.00 C ATOM 348 CG LYS A 26 -7.440 1.891 6.979 1.00 0.00 C ATOM 349 CD LYS A 26 -7.332 3.402 7.256 1.00 0.00 C ATOM 350 CE LYS A 26 -7.758 4.252 6.055 1.00 0.00 C ATOM 351 NZ LYS A 26 -7.660 5.705 6.335 1.00 0.00 N ATOM 0 H LYS A 26 -8.130 -0.346 5.425 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.813 2.147 4.246 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.119 0.414 6.124 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.674 2.067 5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.473 1.652 6.727 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.201 1.347 7.893 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.953 3.656 8.115 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.304 3.646 7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.132 4.006 5.197 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.784 4.005 5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.958 6.241 5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.277 5.946 7.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.676 5.948 6.570 1.00 0.00 H new ATOM 365 N TYR A 27 -6.009 0.050 2.692 1.00 0.00 N ATOM 366 CA TYR A 27 -5.045 -0.204 1.625 1.00 0.00 C ATOM 367 C TYR A 27 -5.710 -0.607 0.301 1.00 0.00 C ATOM 368 O TYR A 27 -5.260 -0.155 -0.749 1.00 0.00 O ATOM 369 CB TYR A 27 -4.066 -1.273 2.116 1.00 0.00 C ATOM 370 CG TYR A 27 -3.268 -0.842 3.330 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.142 -0.022 3.154 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.652 -1.241 4.627 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.385 0.387 4.266 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.892 -0.841 5.744 1.00 0.00 C ATOM 375 CZ TYR A 27 -1.751 -0.025 5.563 1.00 0.00 C ATOM 376 OH TYR A 27 -0.997 0.360 6.628 1.00 0.00 O ATOM 0 H TYR A 27 -6.583 -0.767 2.900 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.512 0.721 1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.620 -2.180 2.357 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.379 -1.525 1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.857 0.295 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.530 -1.854 4.764 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.520 1.019 4.126 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.180 -1.157 6.736 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.383 -0.006 7.451 1.00 0.00 H new ATOM 386 N CYS A 28 -6.778 -1.420 0.343 1.00 0.00 N ATOM 387 CA CYS A 28 -7.434 -2.009 -0.823 1.00 0.00 C ATOM 388 C CYS A 28 -8.841 -1.450 -1.130 1.00 0.00 C ATOM 389 O CYS A 28 -9.349 -1.697 -2.219 1.00 0.00 O ATOM 390 CB CYS A 28 -7.552 -3.519 -0.583 1.00 0.00 C ATOM 391 SG CYS A 28 -6.045 -4.440 -0.153 1.00 0.00 S ATOM 0 H CYS A 28 -7.219 -1.691 1.222 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.818 -1.758 -1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.276 -3.674 0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.971 -3.968 -1.484 1.00 0.00 H new