USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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 4 ASN : amide:sc=-0.00223 K(o=-0.0022,f=-0.64) USER MOD Single : A 11 SER OG : rot 91:sc= 1.27 USER MOD Single : A 14 SER OG : rot -80:sc= 1.22 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.407 25.901 15.330 1.00 0.00 N ATOM 34 CA CYS A 3 30.369 25.080 15.959 1.00 0.00 C ATOM 35 C CYS A 3 28.947 25.600 15.679 1.00 0.00 C ATOM 36 O CYS A 3 28.697 26.805 15.720 1.00 0.00 O ATOM 37 CB CYS A 3 30.654 24.978 17.460 1.00 0.00 C ATOM 38 SG CYS A 3 29.529 23.863 18.332 1.00 0.00 S ATOM 0 HA CYS A 3 30.404 24.084 15.517 1.00 0.00 H new ATOM 0 HB2 CYS A 3 31.678 24.635 17.605 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.585 25.971 17.903 1.00 0.00 H new ATOM 43 N ASN A 4 27.985 24.693 15.477 1.00 0.00 N ATOM 44 CA ASN A 4 26.579 25.021 15.206 1.00 0.00 C ATOM 45 C ASN A 4 25.819 25.396 16.500 1.00 0.00 C ATOM 46 O ASN A 4 24.745 24.860 16.782 1.00 0.00 O ATOM 47 CB ASN A 4 25.887 23.910 14.389 1.00 0.00 C ATOM 48 CG ASN A 4 26.618 23.541 13.110 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.510 24.226 12.630 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.244 22.449 12.498 1.00 0.00 N ATOM 0 H ASN A 4 28.165 23.689 15.498 1.00 0.00 H new ATOM 0 HA ASN A 4 26.557 25.913 14.580 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.792 23.020 15.011 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.877 24.233 14.138 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.695 22.173 11.626 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.501 21.872 12.892 1.00 0.00 H new ATOM 57 N LEU A 5 26.377 26.289 17.324 1.00 0.00 N ATOM 58 CA LEU A 5 25.880 26.618 18.666 1.00 0.00 C ATOM 59 C LEU A 5 24.389 27.009 18.682 1.00 0.00 C ATOM 60 O LEU A 5 23.664 26.594 19.581 1.00 0.00 O ATOM 61 CB LEU A 5 26.784 27.718 19.261 1.00 0.00 C ATOM 62 CG LEU A 5 26.406 28.179 20.685 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.490 27.048 21.713 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.358 29.289 21.125 1.00 0.00 C ATOM 0 H LEU A 5 27.211 26.819 17.069 1.00 0.00 H new ATOM 0 HA LEU A 5 25.932 25.725 19.289 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.811 27.354 19.275 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.761 28.583 18.598 1.00 0.00 H new ATOM 0 HG LEU A 5 25.374 28.526 20.643 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.214 27.429 22.696 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.807 26.247 21.429 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.509 26.662 21.747 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.094 29.617 22.130 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.381 28.913 21.123 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.279 30.130 20.436 1.00 0.00 H new ATOM 76 N ARG A 6 23.897 27.712 17.657 1.00 0.00 N ATOM 77 CA ARG A 6 22.472 28.052 17.484 1.00 0.00 C ATOM 78 C ARG A 6 21.564 26.832 17.255 1.00 0.00 C ATOM 79 O ARG A 6 20.456 26.804 17.794 1.00 0.00 O ATOM 80 CB ARG A 6 22.348 29.049 16.323 1.00 0.00 C ATOM 81 CG ARG A 6 22.864 30.448 16.696 1.00 0.00 C ATOM 82 CD ARG A 6 22.846 31.386 15.485 1.00 0.00 C ATOM 83 NE ARG A 6 23.958 31.110 14.556 1.00 0.00 N ATOM 84 CZ ARG A 6 24.118 31.642 13.357 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.256 32.429 12.797 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.181 31.424 12.652 1.00 0.00 N ATOM 0 H ARG A 6 24.487 28.070 16.906 1.00 0.00 H new ATOM 0 HA ARG A 6 22.123 28.495 18.417 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.907 28.675 15.465 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.304 29.119 16.017 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.247 30.866 17.492 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.879 30.372 17.086 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.898 31.279 14.958 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.906 32.420 15.826 1.00 0.00 H new ATOM 0 HE ARG A 6 24.669 30.448 14.868 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.394 32.671 13.285 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.439 32.807 11.868 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.923 30.828 13.019 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.277 31.848 11.729 1.00 0.00 H new ATOM 100 N ARG A 7 22.034 25.815 16.515 1.00 0.00 N ATOM 101 CA ARG A 7 21.358 24.508 16.326 1.00 0.00 C ATOM 102 C ARG A 7 21.370 23.672 17.614 1.00 0.00 C ATOM 103 O ARG A 7 20.393 22.986 17.913 1.00 0.00 O ATOM 104 CB ARG A 7 22.034 23.714 15.185 1.00 0.00 C ATOM 105 CG ARG A 7 21.929 24.330 13.774 1.00 0.00 C ATOM 106 CD ARG A 7 20.503 24.546 13.241 1.00 0.00 C ATOM 107 NE ARG A 7 19.698 23.309 13.267 1.00 0.00 N ATOM 108 CZ ARG A 7 18.404 23.205 13.026 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.674 24.160 12.527 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.797 22.097 13.310 1.00 0.00 N ATOM 0 H ARG A 7 22.921 25.875 16.014 1.00 0.00 H new ATOM 0 HA ARG A 7 20.320 24.712 16.063 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.089 23.594 15.429 1.00 0.00 H new ATOM 0 HB3 ARG A 7 21.598 22.715 15.157 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.444 25.291 13.779 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.463 23.685 13.076 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.007 25.311 13.838 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.553 24.922 12.219 1.00 0.00 H new ATOM 0 HE ARG A 7 20.192 22.446 13.494 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.098 25.059 12.296 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.678 24.010 12.367 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.318 21.319 13.714 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.798 22.002 13.129 1.00 0.00 H new ATOM 124 N CYS A 8 22.442 23.779 18.397 1.00 0.00 N ATOM 125 CA CYS A 8 22.578 23.141 19.706 1.00 0.00 C ATOM 126 C CYS A 8 21.616 23.769 20.729 1.00 0.00 C ATOM 127 O CYS A 8 20.805 23.060 21.321 1.00 0.00 O ATOM 128 CB CYS A 8 24.047 23.231 20.138 1.00 0.00 C ATOM 129 SG CYS A 8 24.426 22.607 21.797 1.00 0.00 S ATOM 0 H CYS A 8 23.261 24.326 18.132 1.00 0.00 H new ATOM 0 HA CYS A 8 22.299 22.089 19.646 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.652 22.680 19.417 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.358 24.274 20.084 1.00 0.00 H new ATOM 134 N GLU A 9 21.619 25.101 20.861 1.00 0.00 N ATOM 135 CA GLU A 9 20.711 25.863 21.730 1.00 0.00 C ATOM 136 C GLU A 9 19.239 25.510 21.486 1.00 0.00 C ATOM 137 O GLU A 9 18.560 25.103 22.426 1.00 0.00 O ATOM 138 CB GLU A 9 20.928 27.376 21.528 1.00 0.00 C ATOM 139 CG GLU A 9 22.075 27.960 22.368 1.00 0.00 C ATOM 140 CD GLU A 9 21.618 28.318 23.789 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.877 27.536 24.416 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.983 29.404 24.305 1.00 0.00 O1- ATOM 0 H GLU A 9 22.272 25.697 20.352 1.00 0.00 H new ATOM 0 HA GLU A 9 20.946 25.591 22.759 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.130 27.566 20.474 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.006 27.901 21.776 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.891 27.239 22.420 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.467 28.851 21.877 1.00 0.00 H new ATOM 149 N LEU A 10 18.751 25.580 20.238 1.00 0.00 N ATOM 150 CA LEU A 10 17.337 25.270 19.959 1.00 0.00 C ATOM 151 C LEU A 10 16.998 23.791 20.226 1.00 0.00 C ATOM 152 O LEU A 10 15.874 23.476 20.619 1.00 0.00 O ATOM 153 CB LEU A 10 16.935 25.762 18.549 1.00 0.00 C ATOM 154 CG LEU A 10 17.523 25.011 17.337 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.708 23.788 16.915 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.569 25.925 16.114 1.00 0.00 C ATOM 0 H LEU A 10 19.300 25.843 19.420 1.00 0.00 H new ATOM 0 HA LEU A 10 16.720 25.825 20.666 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.848 25.720 18.476 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.220 26.811 18.465 1.00 0.00 H new ATOM 0 HG LEU A 10 18.513 24.691 17.663 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.183 23.312 16.057 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.660 23.080 17.742 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.699 24.099 16.644 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.987 25.380 15.268 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.560 26.257 15.870 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.193 26.792 16.331 1.00 0.00 H new ATOM 168 N SER A 11 17.971 22.884 20.075 1.00 0.00 N ATOM 169 CA SER A 11 17.790 21.456 20.369 1.00 0.00 C ATOM 170 C SER A 11 17.710 21.191 21.877 1.00 0.00 C ATOM 171 O SER A 11 16.830 20.448 22.315 1.00 0.00 O ATOM 172 CB SER A 11 18.903 20.613 19.732 1.00 0.00 C ATOM 173 OG SER A 11 18.911 20.775 18.320 1.00 0.00 O ATOM 0 H SER A 11 18.907 23.119 19.745 1.00 0.00 H new ATOM 0 HA SER A 11 16.839 21.157 19.929 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.869 20.908 20.142 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.758 19.562 19.982 1.00 0.00 H new ATOM 0 HG SER A 11 19.512 21.511 18.079 1.00 0.00 H new ATOM 179 N CYS A 12 18.557 21.828 22.688 1.00 0.00 N ATOM 180 CA CYS A 12 18.520 21.715 24.149 1.00 0.00 C ATOM 181 C CYS A 12 17.279 22.406 24.746 1.00 0.00 C ATOM 182 O CYS A 12 16.579 21.832 25.587 1.00 0.00 O ATOM 183 CB CYS A 12 19.814 22.304 24.728 1.00 0.00 C ATOM 184 SG CYS A 12 21.356 21.539 24.163 1.00 0.00 S ATOM 0 H CYS A 12 19.296 22.443 22.346 1.00 0.00 H new ATOM 0 HA CYS A 12 18.447 20.661 24.418 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.848 23.366 24.484 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.770 22.228 25.814 1.00 0.00 H new ATOM 189 N ARG A 13 16.931 23.612 24.266 1.00 0.00 N ATOM 190 CA ARG A 13 15.810 24.409 24.769 1.00 0.00 C ATOM 191 C ARG A 13 14.441 23.801 24.471 1.00 0.00 C ATOM 192 O ARG A 13 13.490 24.091 25.203 1.00 0.00 O ATOM 193 CB ARG A 13 15.961 25.829 24.222 1.00 0.00 C ATOM 194 CG ARG A 13 17.042 26.589 24.979 1.00 0.00 C ATOM 195 CD ARG A 13 17.133 27.992 24.389 1.00 0.00 C ATOM 196 NE ARG A 13 18.362 28.628 24.847 1.00 0.00 N ATOM 197 CZ ARG A 13 18.501 29.703 25.599 1.00 0.00 C ATOM 198 NH1 ARG A 13 17.493 30.259 26.205 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 19.676 30.232 25.761 1.00 0.00 N ATOM 0 H ARG A 13 17.434 24.065 23.503 1.00 0.00 H new ATOM 0 HA ARG A 13 15.849 24.426 25.858 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.212 25.790 23.162 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.012 26.358 24.306 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.801 26.637 26.041 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.000 26.076 24.892 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.119 27.943 23.300 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.269 28.583 24.692 1.00 0.00 H new ATOM 0 HE ARG A 13 19.229 28.183 24.546 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.558 29.864 26.106 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.638 31.090 26.779 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.489 29.816 25.307 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.785 31.063 26.342 1.00 0.00 H new ATOM 213 N SER A 14 14.365 22.862 23.520 1.00 0.00 N ATOM 214 CA SER A 14 13.171 22.021 23.299 1.00 0.00 C ATOM 215 C SER A 14 12.792 21.194 24.542 1.00 0.00 C ATOM 216 O SER A 14 11.619 20.869 24.736 1.00 0.00 O ATOM 217 CB SER A 14 13.370 21.078 22.104 1.00 0.00 C ATOM 218 OG SER A 14 14.210 19.974 22.402 1.00 0.00 O ATOM 0 H SER A 14 15.130 22.659 22.877 1.00 0.00 H new ATOM 0 HA SER A 14 12.352 22.709 23.088 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.399 20.710 21.773 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.798 21.639 21.273 1.00 0.00 H new ATOM 0 HG SER A 14 15.148 20.255 22.357 1.00 0.00 H new ATOM 224 N LEU A 15 13.767 20.909 25.416 1.00 0.00 N ATOM 225 CA LEU A 15 13.606 20.227 26.707 1.00 0.00 C ATOM 226 C LEU A 15 13.630 21.197 27.911 1.00 0.00 C ATOM 227 O LEU A 15 13.288 20.798 29.025 1.00 0.00 O ATOM 228 CB LEU A 15 14.728 19.175 26.843 1.00 0.00 C ATOM 229 CG LEU A 15 14.939 18.237 25.639 1.00 0.00 C ATOM 230 CD1 LEU A 15 16.068 17.251 25.943 1.00 0.00 C ATOM 231 CD2 LEU A 15 13.684 17.434 25.290 1.00 0.00 C ATOM 0 H LEU A 15 14.738 21.161 25.232 1.00 0.00 H new ATOM 0 HA LEU A 15 12.624 19.754 26.721 1.00 0.00 H new ATOM 0 HB2 LEU A 15 15.665 19.698 27.037 1.00 0.00 H new ATOM 0 HB3 LEU A 15 14.518 18.563 27.720 1.00 0.00 H new ATOM 0 HG LEU A 15 15.187 18.871 24.788 1.00 0.00 H new ATOM 0 HD11 LEU A 15 16.213 16.590 25.089 1.00 0.00 H new ATOM 0 HD12 LEU A 15 16.989 17.801 26.137 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.807 16.659 26.820 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.890 16.790 24.435 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.395 16.821 26.144 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.872 18.118 25.042 1.00 0.00 H new ATOM 243 N GLY A 16 14.025 22.459 27.708 1.00 0.00 N ATOM 244 CA GLY A 16 14.099 23.508 28.738 1.00 0.00 C ATOM 245 C GLY A 16 15.478 23.746 29.372 1.00 0.00 C ATOM 246 O GLY A 16 15.555 24.338 30.452 1.00 0.00 O ATOM 0 H GLY A 16 14.313 22.793 26.788 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.760 24.445 28.296 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.396 23.257 29.533 1.00 0.00 H new ATOM 250 N LEU A 17 16.567 23.314 28.724 1.00 0.00 N ATOM 251 CA LEU A 17 17.945 23.594 29.144 1.00 0.00 C ATOM 252 C LEU A 17 18.776 24.240 28.017 1.00 0.00 C ATOM 253 O LEU A 17 18.481 24.060 26.841 1.00 0.00 O ATOM 254 CB LEU A 17 18.591 22.348 29.781 1.00 0.00 C ATOM 255 CG LEU A 17 18.486 21.015 29.015 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.633 20.106 29.446 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.203 20.235 29.321 1.00 0.00 C ATOM 0 H LEU A 17 16.513 22.749 27.876 1.00 0.00 H new ATOM 0 HA LEU A 17 17.920 24.349 29.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.648 22.562 29.938 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.145 22.205 30.765 1.00 0.00 H new ATOM 0 HG LEU A 17 18.505 21.274 27.956 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.568 19.159 28.910 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.584 20.588 29.219 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.567 19.921 30.518 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.195 19.308 28.748 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.163 20.004 30.385 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.337 20.838 29.048 1.00 0.00 H new ATOM 269 N LEU A 18 19.790 25.026 28.384 1.00 0.00 N ATOM 270 CA LEU A 18 20.695 25.743 27.476 1.00 0.00 C ATOM 271 C LEU A 18 21.626 24.804 26.697 1.00 0.00 C ATOM 272 O LEU A 18 21.953 23.718 27.170 1.00 0.00 O ATOM 273 CB LEU A 18 21.547 26.729 28.304 1.00 0.00 C ATOM 274 CG LEU A 18 21.015 28.168 28.320 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.609 28.302 28.907 1.00 0.00 C ATOM 276 CD2 LEU A 18 21.975 29.035 29.135 1.00 0.00 C ATOM 0 H LEU A 18 20.015 25.189 29.365 1.00 0.00 H new ATOM 0 HA LEU A 18 20.080 26.266 26.743 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.607 26.365 29.330 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.562 26.734 27.908 1.00 0.00 H new ATOM 0 HG LEU A 18 20.952 28.493 27.281 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.303 29.348 28.884 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.911 27.707 28.319 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.610 27.947 29.938 1.00 0.00 H new ATOM 0 HD21 LEU A 18 21.610 30.062 29.155 1.00 0.00 H new ATOM 0 HD22 LEU A 18 22.036 28.651 30.153 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.964 29.011 28.678 1.00 0.00 H new ATOM 288 N GLY A 19 22.115 25.263 25.540 1.00 0.00 N ATOM 289 CA GLY A 19 23.178 24.628 24.751 1.00 0.00 C ATOM 290 C GLY A 19 24.534 25.348 24.841 1.00 0.00 C ATOM 291 O GLY A 19 24.596 26.580 24.911 1.00 0.00 O ATOM 0 H GLY A 19 21.768 26.120 25.110 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.301 23.598 25.087 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.868 24.587 23.707 1.00 0.00 H new ATOM 295 N LYS A 20 25.621 24.569 24.812 1.00 0.00 N ATOM 296 CA LYS A 20 27.046 24.964 24.788 1.00 0.00 C ATOM 297 C LYS A 20 27.819 24.047 23.830 1.00 0.00 C ATOM 298 O LYS A 20 27.289 23.019 23.413 1.00 0.00 O ATOM 299 CB LYS A 20 27.644 24.862 26.207 1.00 0.00 C ATOM 300 CG LYS A 20 26.942 25.712 27.271 1.00 0.00 C ATOM 301 CD LYS A 20 27.149 27.217 27.072 1.00 0.00 C ATOM 302 CE LYS A 20 26.189 27.951 28.008 1.00 0.00 C ATOM 303 NZ LYS A 20 26.649 29.322 28.301 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.524 23.554 24.804 1.00 0.00 H new ATOM 0 HA LYS A 20 27.126 25.995 24.443 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.617 23.819 26.522 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.693 25.155 26.164 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.874 25.493 27.256 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.312 25.428 28.256 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.181 27.492 27.291 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.958 27.495 26.035 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.198 27.989 27.555 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.092 27.393 28.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.971 29.787 28.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.583 29.285 28.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 26.717 29.862 27.415 1.00 0.00 H new ATOM 317 N CYS A 21 29.069 24.381 23.494 1.00 0.00 N ATOM 318 CA CYS A 21 29.882 23.570 22.581 1.00 0.00 C ATOM 319 C CYS A 21 31.236 23.129 23.157 1.00 0.00 C ATOM 320 O CYS A 21 31.888 23.874 23.892 1.00 0.00 O ATOM 321 CB CYS A 21 30.078 24.323 21.263 1.00 0.00 C ATOM 322 SG CYS A 21 30.622 23.243 19.922 1.00 0.00 S ATOM 0 H CYS A 21 29.543 25.214 23.844 1.00 0.00 H new ATOM 0 HA CYS A 21 29.327 22.647 22.415 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.141 24.804 20.980 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.812 25.116 21.407 1.00 0.00 H new ATOM 327 N ILE A 22 31.709 21.956 22.742 1.00 0.00 N ATOM 328 CA ILE A 22 33.060 21.446 22.989 1.00 0.00 C ATOM 329 C ILE A 22 33.570 20.709 21.742 1.00 0.00 C ATOM 330 O ILE A 22 33.157 19.595 21.434 1.00 0.00 O ATOM 331 CB ILE A 22 33.083 20.615 24.299 1.00 0.00 C ATOM 332 CG1 ILE A 22 34.522 20.144 24.600 1.00 0.00 C ATOM 333 CG2 ILE A 22 32.083 19.437 24.327 1.00 0.00 C ATOM 334 CD1 ILE A 22 34.689 19.574 26.013 1.00 0.00 C ATOM 0 H ILE A 22 31.139 21.306 22.201 1.00 0.00 H new ATOM 0 HA ILE A 22 33.763 22.262 23.156 1.00 0.00 H new ATOM 0 HB ILE A 22 32.744 21.282 25.091 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.808 19.384 23.873 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.206 20.983 24.471 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.167 18.911 25.278 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.068 19.818 24.211 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.308 18.750 23.511 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.723 19.262 26.159 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.434 20.339 26.746 1.00 0.00 H new ATOM 0 HD13 ILE A 22 34.029 18.716 26.139 1.00 0.00 H new ATOM 346 N GLY A 23 34.455 21.335 20.965 1.00 0.00 N ATOM 347 CA GLY A 23 35.083 20.691 19.794 1.00 0.00 C ATOM 348 C GLY A 23 34.093 20.319 18.681 1.00 0.00 C ATOM 349 O GLY A 23 34.108 19.196 18.171 1.00 0.00 O ATOM 0 H GLY A 23 34.760 22.296 21.122 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.839 21.362 19.385 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.601 19.790 20.122 1.00 0.00 H new ATOM 353 N GLU A 24 33.175 21.237 18.366 1.00 0.00 N ATOM 354 CA GLU A 24 32.008 21.068 17.477 1.00 0.00 C ATOM 355 C GLU A 24 30.918 20.074 17.954 1.00 0.00 C ATOM 356 O GLU A 24 29.885 19.919 17.293 1.00 0.00 O ATOM 357 CB GLU A 24 32.450 20.835 16.020 1.00 0.00 C ATOM 358 CG GLU A 24 33.285 22.011 15.478 1.00 0.00 C ATOM 359 CD GLU A 24 33.554 21.910 13.972 1.00 0.00 C ATOM 360 OE1 GLU A 24 34.614 22.392 13.500 1.00 0.00 O ATOM 361 OE2 GLU A 24 32.716 21.351 13.221 1.00 0.00 O1- ATOM 0 H GLU A 24 33.225 22.182 18.747 1.00 0.00 H new ATOM 0 HA GLU A 24 31.482 22.021 17.528 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.034 19.917 15.960 1.00 0.00 H new ATOM 0 HB3 GLU A 24 31.570 20.694 15.392 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.765 22.946 15.687 1.00 0.00 H new ATOM 0 HG3 GLU A 24 34.236 22.050 16.010 1.00 0.00 H new ATOM 368 N ALA A 25 31.091 19.439 19.114 1.00 0.00 N ATOM 369 CA ALA A 25 30.051 18.652 19.774 1.00 0.00 C ATOM 370 C ALA A 25 29.163 19.550 20.656 1.00 0.00 C ATOM 371 O ALA A 25 29.662 20.382 21.417 1.00 0.00 O ATOM 372 CB ALA A 25 30.711 17.542 20.599 1.00 0.00 C ATOM 0 H ALA A 25 31.972 19.458 19.628 1.00 0.00 H new ATOM 0 HA ALA A 25 29.405 18.199 19.022 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.941 16.950 21.095 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.296 16.899 19.942 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.366 17.986 21.349 1.00 0.00 H new ATOM 378 N CYS A 26 27.849 19.364 20.573 1.00 0.00 N ATOM 379 CA CYS A 26 26.868 20.023 21.432 1.00 0.00 C ATOM 380 C CYS A 26 26.823 19.383 22.830 1.00 0.00 C ATOM 381 O CYS A 26 26.824 18.156 22.962 1.00 0.00 O ATOM 382 CB CYS A 26 25.499 19.954 20.742 1.00 0.00 C ATOM 383 SG CYS A 26 24.083 20.607 21.668 1.00 0.00 S ATOM 0 H CYS A 26 27.426 18.736 19.890 1.00 0.00 H new ATOM 0 HA CYS A 26 27.153 21.065 21.579 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.567 20.495 19.798 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.294 18.912 20.498 1.00 0.00 H new ATOM 388 N LYS A 27 26.732 20.227 23.861 1.00 0.00 N ATOM 389 CA LYS A 27 26.583 19.875 25.279 1.00 0.00 C ATOM 390 C LYS A 27 25.471 20.742 25.867 1.00 0.00 C ATOM 391 O LYS A 27 25.631 21.956 25.985 1.00 0.00 O ATOM 392 CB LYS A 27 27.948 20.084 25.972 1.00 0.00 C ATOM 393 CG LYS A 27 27.961 20.147 27.512 1.00 0.00 C ATOM 394 CD LYS A 27 27.525 18.865 28.236 1.00 0.00 C ATOM 395 CE LYS A 27 27.723 19.084 29.744 1.00 0.00 C ATOM 396 NZ LYS A 27 27.374 17.889 30.547 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.762 21.237 23.721 1.00 0.00 H new ATOM 0 HA LYS A 27 26.299 18.833 25.425 1.00 0.00 H new ATOM 0 HB2 LYS A 27 28.610 19.275 25.663 1.00 0.00 H new ATOM 0 HB3 LYS A 27 28.379 21.011 25.594 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.970 20.401 27.838 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.309 20.961 27.829 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.481 18.639 28.017 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.114 18.014 27.893 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.762 19.354 29.934 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.111 19.926 30.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.526 18.092 31.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.375 17.645 30.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.975 17.090 30.260 1.00 0.00 H new ATOM 410 N CYS A 28 24.338 20.145 26.222 1.00 0.00 N ATOM 411 CA CYS A 28 23.292 20.855 26.959 1.00 0.00 C ATOM 412 C CYS A 28 23.687 21.032 28.440 1.00 0.00 C ATOM 413 O CYS A 28 24.414 20.199 28.989 1.00 0.00 O ATOM 414 CB CYS A 28 21.937 20.155 26.808 1.00 0.00 C ATOM 415 SG CYS A 28 21.423 19.743 25.117 1.00 0.00 S ATOM 0 H CYS A 28 24.118 19.171 26.012 1.00 0.00 H new ATOM 0 HA CYS A 28 23.188 21.851 26.528 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.962 19.234 27.391 1.00 0.00 H new ATOM 0 HB3 CYS A 28 21.172 20.793 27.251 1.00 0.00 H new ATOM 420 N VAL A 29 23.221 22.097 29.105 1.00 0.00 N ATOM 421 CA VAL A 29 23.643 22.469 30.473 1.00 0.00 C ATOM 422 C VAL A 29 22.487 22.993 31.345 1.00 0.00 C ATOM 423 O VAL A 29 21.633 23.739 30.863 1.00 0.00 O ATOM 424 CB VAL A 29 24.793 23.502 30.466 1.00 0.00 C ATOM 425 CG1 VAL A 29 26.075 22.935 29.847 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.436 24.804 29.735 1.00 0.00 C ATOM 0 H VAL A 29 22.532 22.736 28.708 1.00 0.00 H new ATOM 0 HA VAL A 29 24.001 21.541 30.918 1.00 0.00 H new ATOM 0 HB VAL A 29 24.961 23.731 31.518 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.855 23.696 29.864 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.403 22.067 30.420 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.881 22.637 28.817 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.287 25.485 29.768 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.188 24.582 28.697 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.579 25.271 30.221 1.00 0.00 H new ATOM 436 N PRO A 30 22.463 22.681 32.658 1.00 0.00 N ATOM 437 CA PRO A 30 21.388 23.070 33.587 1.00 0.00 C ATOM 438 C PRO A 30 21.405 24.552 34.020 1.00 0.00 C ATOM 439 O PRO A 30 20.674 24.953 34.930 1.00 0.00 O ATOM 440 CB PRO A 30 21.585 22.148 34.788 1.00 0.00 C ATOM 441 CG PRO A 30 23.095 21.938 34.841 1.00 0.00 C ATOM 442 CD PRO A 30 23.463 21.883 33.362 1.00 0.00 C ATOM 0 HA PRO A 30 20.418 22.968 33.100 1.00 0.00 H new ATOM 0 HB2 PRO A 30 21.212 22.602 35.706 1.00 0.00 H new ATOM 0 HB3 PRO A 30 21.054 21.205 34.660 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.602 22.753 35.357 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.360 21.018 35.361 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.464 22.281 33.196 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.464 20.855 33.000 1.00 0.00 H new ATOM 450 N TYR A 31 22.271 25.352 33.394 1.00 0.00 N ATOM 451 CA TYR A 31 22.569 26.758 33.715 1.00 0.00 C ATOM 452 C TYR A 31 21.363 27.689 33.569 1.00 0.00 C ATOM 453 O TYR A 31 21.261 28.642 34.368 1.00 0.00 O ATOM 454 CB TYR A 31 23.738 27.260 32.847 1.00 0.00 C ATOM 455 CG TYR A 31 25.082 26.543 32.936 1.00 0.00 C ATOM 456 CD1 TYR A 31 26.067 26.861 31.981 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.392 25.617 33.957 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.337 26.256 32.023 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.663 25.004 34.004 1.00 0.00 C ATOM 460 CZ TYR A 31 27.641 25.326 33.038 1.00 0.00 C ATOM 461 OH TYR A 31 28.877 24.760 33.081 1.00 0.00 O ATOM 462 OXT TYR A 31 20.475 27.440 32.718 1.00 0.00 O1- ATOM 0 H TYR A 31 22.819 25.019 32.600 1.00 0.00 H new ATOM 0 HA TYR A 31 22.847 26.783 34.769 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.414 27.226 31.807 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.906 28.308 33.095 1.00 0.00 H new ATOM 0 HD1 TYR A 31 25.845 27.579 31.206 1.00 0.00 H new ATOM 0 HD2 TYR A 31 24.652 25.377 34.706 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.078 26.504 31.278 1.00 0.00 H new ATOM 0 HE2 TYR A 31 26.888 24.287 34.780 1.00 0.00 H new ATOM 0 HH TYR A 31 28.928 24.142 33.840 1.00 0.00 H new