USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 GLY N :NH3+ -110:sc= 0.0804 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -162:sc= 2.16 (180deg=1.8) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -117:sc=-0.00484 (180deg=-0.0887) USER MOD Single : A 11 ASN : amide:sc= -0.823 K(o=-0.82,f=-4.4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.195 X(o=-0.19,f=-0.24) USER MOD Single : A 27 MET CE :methyl -139:sc= -0.319 (180deg=-1.33) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.307 -1.490 -4.830 1.00 0.00 N ATOM 2 CA GLY A 1 -11.487 -0.295 -5.176 1.00 0.00 C ATOM 3 C GLY A 1 -10.098 -0.446 -4.556 1.00 0.00 C ATOM 4 O GLY A 1 -9.923 -1.148 -3.581 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.462 -2.064 -5.684 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.808 -2.059 -4.116 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.224 -1.183 -4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.407 -0.194 -6.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.968 0.611 -4.806 1.00 0.00 H new ATOM 10 N CYS A 2 -9.110 0.206 -5.110 1.00 0.00 N ATOM 11 CA CYS A 2 -7.725 0.106 -4.546 1.00 0.00 C ATOM 12 C CYS A 2 -6.792 1.097 -5.253 1.00 0.00 C ATOM 13 O CYS A 2 -7.070 1.542 -6.348 1.00 0.00 O ATOM 14 CB CYS A 2 -7.271 -1.338 -4.801 1.00 0.00 C ATOM 15 SG CYS A 2 -6.726 -1.523 -6.522 1.00 0.00 S ATOM 0 H CYS A 2 -9.199 0.805 -5.930 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.704 0.347 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.457 -1.597 -4.123 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.090 -2.027 -4.594 1.00 0.00 H new ATOM 20 N LYS A 3 -5.686 1.436 -4.644 1.00 0.00 N ATOM 21 CA LYS A 3 -4.734 2.388 -5.300 1.00 0.00 C ATOM 22 C LYS A 3 -3.382 1.703 -5.517 1.00 0.00 C ATOM 23 O LYS A 3 -3.185 0.565 -5.130 1.00 0.00 O ATOM 24 CB LYS A 3 -4.587 3.582 -4.343 1.00 0.00 C ATOM 25 CG LYS A 3 -5.971 4.147 -3.997 1.00 0.00 C ATOM 26 CD LYS A 3 -5.840 5.228 -2.914 1.00 0.00 C ATOM 27 CE LYS A 3 -6.428 4.703 -1.599 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.672 5.910 -0.762 1.00 0.00 N ATOM 0 H LYS A 3 -5.399 1.098 -3.725 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.098 2.713 -6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.074 3.269 -3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.974 4.356 -4.805 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.435 4.568 -4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.623 3.347 -3.647 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.792 5.495 -2.776 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.362 6.134 -3.223 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.353 4.154 -1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.738 4.017 -1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.778 5.627 0.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.868 6.563 -0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.541 6.384 -1.082 1.00 0.00 H new ATOM 42 N LEU A 4 -2.457 2.386 -6.137 1.00 0.00 N ATOM 43 CA LEU A 4 -1.111 1.792 -6.396 1.00 0.00 C ATOM 44 C LEU A 4 -0.172 2.066 -5.205 1.00 0.00 C ATOM 45 O LEU A 4 -0.550 1.899 -4.061 1.00 0.00 O ATOM 46 CB LEU A 4 -0.617 2.475 -7.688 1.00 0.00 C ATOM 47 CG LEU A 4 -1.396 1.961 -8.914 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.498 0.438 -8.875 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.802 2.559 -8.928 1.00 0.00 C ATOM 0 H LEU A 4 -2.577 3.340 -6.479 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.141 0.709 -6.512 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.737 3.555 -7.602 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.448 2.283 -7.822 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.862 2.263 -9.815 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.051 0.088 -9.747 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.497 0.006 -8.882 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.019 0.131 -7.968 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.346 2.190 -9.798 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.330 2.268 -8.020 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.735 3.646 -8.976 1.00 0.00 H new ATOM 61 N THR A 5 1.050 2.459 -5.457 1.00 0.00 N ATOM 62 CA THR A 5 2.007 2.711 -4.345 1.00 0.00 C ATOM 63 C THR A 5 1.872 4.146 -3.815 1.00 0.00 C ATOM 64 O THR A 5 1.351 4.371 -2.735 1.00 0.00 O ATOM 65 CB THR A 5 3.406 2.484 -4.951 1.00 0.00 C ATOM 66 OG1 THR A 5 3.293 2.044 -6.303 1.00 0.00 O ATOM 67 CG2 THR A 5 4.152 1.425 -4.138 1.00 0.00 C ATOM 0 H THR A 5 1.426 2.616 -6.392 1.00 0.00 H new ATOM 0 HA THR A 5 1.818 2.052 -3.497 1.00 0.00 H new ATOM 0 HB THR A 5 3.956 3.425 -4.925 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.188 1.905 -6.678 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.141 1.266 -4.568 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.255 1.764 -3.107 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.593 0.490 -4.159 1.00 0.00 H new ATOM 75 N PHE A 6 2.346 5.114 -4.551 1.00 0.00 N ATOM 76 CA PHE A 6 2.278 6.538 -4.080 1.00 0.00 C ATOM 77 C PHE A 6 0.851 7.102 -4.125 1.00 0.00 C ATOM 78 O PHE A 6 0.652 8.271 -4.403 1.00 0.00 O ATOM 79 CB PHE A 6 3.205 7.322 -5.021 1.00 0.00 C ATOM 80 CG PHE A 6 4.379 7.862 -4.237 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.195 6.988 -3.505 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.654 9.235 -4.239 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.278 7.488 -2.774 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.739 9.733 -3.510 1.00 0.00 C ATOM 85 CZ PHE A 6 6.553 8.859 -2.779 1.00 0.00 C ATOM 0 H PHE A 6 2.781 4.984 -5.464 1.00 0.00 H new ATOM 0 HA PHE A 6 2.585 6.615 -3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.557 6.675 -5.824 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.658 8.141 -5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.987 5.928 -3.505 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.028 9.910 -4.804 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.902 6.815 -2.205 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.949 10.792 -3.511 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.393 9.244 -2.219 1.00 0.00 H new ATOM 95 N TRP A 7 -0.142 6.309 -3.816 1.00 0.00 N ATOM 96 CA TRP A 7 -1.529 6.830 -3.807 1.00 0.00 C ATOM 97 C TRP A 7 -1.953 7.022 -2.351 1.00 0.00 C ATOM 98 O TRP A 7 -2.068 6.059 -1.618 1.00 0.00 O ATOM 99 CB TRP A 7 -2.371 5.749 -4.480 1.00 0.00 C ATOM 100 CG TRP A 7 -2.091 5.732 -5.948 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.858 5.637 -6.502 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.034 5.785 -7.058 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.979 5.652 -7.877 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.299 5.741 -8.270 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.437 5.877 -7.132 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.937 5.782 -9.507 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.079 5.918 -8.372 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.331 5.871 -9.561 1.00 0.00 C ATOM 0 H TRP A 7 -0.046 5.324 -3.570 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.638 7.784 -4.323 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.144 4.775 -4.046 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.430 5.938 -4.304 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.070 5.562 -5.955 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.191 5.603 -8.522 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.021 5.916 -6.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.359 5.745 -10.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.156 5.986 -8.417 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.833 5.904 -10.517 1.00 0.00 H new ATOM 119 N LYS A 8 -2.146 8.251 -1.929 1.00 0.00 N ATOM 120 CA LYS A 8 -2.535 8.529 -0.508 1.00 0.00 C ATOM 121 C LYS A 8 -3.451 7.424 0.029 1.00 0.00 C ATOM 122 O LYS A 8 -4.625 7.360 -0.292 1.00 0.00 O ATOM 123 CB LYS A 8 -3.276 9.870 -0.545 1.00 0.00 C ATOM 124 CG LYS A 8 -2.876 10.716 0.665 1.00 0.00 C ATOM 125 CD LYS A 8 -1.583 11.481 0.361 1.00 0.00 C ATOM 126 CE LYS A 8 -1.132 12.247 1.614 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.210 13.693 1.240 1.00 0.00 N ATOM 0 H LYS A 8 -2.050 9.081 -2.514 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.666 8.562 0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.039 10.402 -1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.353 9.701 -0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.674 11.416 0.910 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.734 10.076 1.536 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.803 10.787 0.046 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.744 12.175 -0.464 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.777 12.025 2.464 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.118 11.969 1.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.916 14.277 2.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.581 13.877 0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.188 13.932 0.978 1.00 0.00 H new ATOM 141 N CYS A 9 -2.909 6.535 0.818 1.00 0.00 N ATOM 142 CA CYS A 9 -3.738 5.412 1.358 1.00 0.00 C ATOM 143 C CYS A 9 -3.863 5.505 2.883 1.00 0.00 C ATOM 144 O CYS A 9 -2.975 5.987 3.561 1.00 0.00 O ATOM 145 CB CYS A 9 -2.994 4.136 0.925 1.00 0.00 C ATOM 146 SG CYS A 9 -2.669 3.072 2.353 1.00 0.00 S ATOM 0 H CYS A 9 -1.932 6.535 1.112 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.760 5.431 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.588 3.594 0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.054 4.403 0.442 1.00 0.00 H new ATOM 151 N LYS A 10 -4.966 5.049 3.419 1.00 0.00 N ATOM 152 CA LYS A 10 -5.172 5.098 4.896 1.00 0.00 C ATOM 153 C LYS A 10 -4.741 3.774 5.547 1.00 0.00 C ATOM 154 O LYS A 10 -4.318 3.745 6.690 1.00 0.00 O ATOM 155 CB LYS A 10 -6.677 5.320 5.069 1.00 0.00 C ATOM 156 CG LYS A 10 -6.938 6.062 6.379 1.00 0.00 C ATOM 157 CD LYS A 10 -7.010 7.572 6.120 1.00 0.00 C ATOM 158 CE LYS A 10 -8.088 8.201 7.021 1.00 0.00 C ATOM 159 NZ LYS A 10 -9.392 7.885 6.366 1.00 0.00 N ATOM 0 H LYS A 10 -5.738 4.642 2.892 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.581 5.882 5.370 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.069 5.894 4.230 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.198 4.363 5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.871 5.716 6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.145 5.845 7.094 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.042 8.032 6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.243 7.760 5.072 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.046 7.789 8.029 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.945 9.278 7.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.860 8.769 6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.225 7.295 5.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.001 7.371 7.035 1.00 0.00 H new ATOM 173 N ASN A 11 -4.848 2.679 4.833 1.00 0.00 N ATOM 174 CA ASN A 11 -4.446 1.357 5.407 1.00 0.00 C ATOM 175 C ASN A 11 -3.651 0.554 4.359 1.00 0.00 C ATOM 176 O ASN A 11 -3.885 0.672 3.173 1.00 0.00 O ATOM 177 CB ASN A 11 -5.770 0.673 5.791 1.00 0.00 C ATOM 178 CG ASN A 11 -5.794 -0.775 5.302 1.00 0.00 C ATOM 179 OD1 ASN A 11 -5.133 -1.632 5.858 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.522 -1.083 4.273 1.00 0.00 N ATOM 0 H ASN A 11 -5.197 2.644 3.875 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.792 1.444 6.275 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.897 0.698 6.873 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.607 1.222 5.359 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.540 -2.044 3.930 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.076 -0.365 3.807 1.00 0.00 H new ATOM 187 N LYS A 12 -2.707 -0.244 4.793 1.00 0.00 N ATOM 188 CA LYS A 12 -1.865 -1.037 3.834 1.00 0.00 C ATOM 189 C LYS A 12 -2.720 -1.865 2.855 1.00 0.00 C ATOM 190 O LYS A 12 -2.415 -1.942 1.684 1.00 0.00 O ATOM 191 CB LYS A 12 -0.982 -1.942 4.713 1.00 0.00 C ATOM 192 CG LYS A 12 -1.841 -2.909 5.541 1.00 0.00 C ATOM 193 CD LYS A 12 -1.052 -3.384 6.764 1.00 0.00 C ATOM 194 CE LYS A 12 -0.368 -4.726 6.451 1.00 0.00 C ATOM 195 NZ LYS A 12 -0.528 -5.553 7.686 1.00 0.00 N ATOM 0 H LYS A 12 -2.479 -0.383 5.777 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.268 -0.379 3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.294 -2.508 4.084 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.374 -1.329 5.378 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.759 -2.414 5.858 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.134 -3.764 4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.305 -2.639 7.038 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.719 -3.496 7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.830 -5.211 5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.685 -4.583 6.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.084 -6.482 7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.072 -5.072 8.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.540 -5.681 7.889 1.00 0.00 H new ATOM 209 N LYS A 13 -3.785 -2.477 3.315 1.00 0.00 N ATOM 210 CA LYS A 13 -4.642 -3.293 2.390 1.00 0.00 C ATOM 211 C LYS A 13 -5.479 -2.394 1.456 1.00 0.00 C ATOM 212 O LYS A 13 -6.277 -2.879 0.674 1.00 0.00 O ATOM 213 CB LYS A 13 -5.560 -4.120 3.304 1.00 0.00 C ATOM 214 CG LYS A 13 -5.113 -5.587 3.304 1.00 0.00 C ATOM 215 CD LYS A 13 -6.336 -6.495 3.477 1.00 0.00 C ATOM 216 CE LYS A 13 -6.025 -7.609 4.488 1.00 0.00 C ATOM 217 NZ LYS A 13 -7.355 -8.092 4.966 1.00 0.00 N ATOM 0 H LYS A 13 -4.099 -2.449 4.285 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.032 -3.923 1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.532 -3.722 4.318 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.592 -4.045 2.961 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.601 -5.822 2.371 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.401 -5.761 4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.189 -5.909 3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.614 -6.931 2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.458 -8.415 4.022 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.423 -7.232 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.219 -8.854 5.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.870 -7.306 5.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.904 -8.452 4.159 1.00 0.00 H new ATOM 231 N GLU A 14 -5.313 -1.093 1.525 1.00 0.00 N ATOM 232 CA GLU A 14 -6.099 -0.180 0.644 1.00 0.00 C ATOM 233 C GLU A 14 -5.493 -0.128 -0.772 1.00 0.00 C ATOM 234 O GLU A 14 -6.156 0.235 -1.729 1.00 0.00 O ATOM 235 CB GLU A 14 -5.997 1.186 1.332 1.00 0.00 C ATOM 236 CG GLU A 14 -6.820 2.210 0.559 1.00 0.00 C ATOM 237 CD GLU A 14 -7.292 3.320 1.498 1.00 0.00 C ATOM 238 OE1 GLU A 14 -8.204 3.075 2.270 1.00 0.00 O ATOM 239 OE2 GLU A 14 -6.730 4.399 1.436 1.00 0.00 O ATOM 0 H GLU A 14 -4.663 -0.626 2.158 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.131 -0.508 0.518 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.357 1.115 2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.955 1.503 1.380 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.222 2.635 -0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.679 1.724 0.097 1.00 0.00 H new ATOM 246 N CYS A 15 -4.241 -0.478 -0.919 1.00 0.00 N ATOM 247 CA CYS A 15 -3.609 -0.435 -2.275 1.00 0.00 C ATOM 248 C CYS A 15 -3.625 -1.821 -2.926 1.00 0.00 C ATOM 249 O CYS A 15 -3.605 -2.835 -2.250 1.00 0.00 O ATOM 250 CB CYS A 15 -2.163 0.018 -2.047 1.00 0.00 C ATOM 251 SG CYS A 15 -2.146 1.658 -1.274 1.00 0.00 S ATOM 0 H CYS A 15 -3.630 -0.790 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.149 0.239 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.644 -0.699 -1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.628 0.048 -2.996 1.00 0.00 H new ATOM 256 N CYS A 16 -3.634 -1.872 -4.233 1.00 0.00 N ATOM 257 CA CYS A 16 -3.623 -3.198 -4.924 1.00 0.00 C ATOM 258 C CYS A 16 -2.207 -3.775 -4.861 1.00 0.00 C ATOM 259 O CYS A 16 -1.251 -3.041 -4.712 1.00 0.00 O ATOM 260 CB CYS A 16 -4.042 -2.924 -6.369 1.00 0.00 C ATOM 261 SG CYS A 16 -5.800 -3.319 -6.568 1.00 0.00 S ATOM 0 H CYS A 16 -3.648 -1.059 -4.849 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.297 -3.919 -4.462 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.862 -1.879 -6.620 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.443 -3.524 -7.054 1.00 0.00 H new ATOM 266 N GLY A 17 -2.061 -5.075 -4.951 1.00 0.00 N ATOM 267 CA GLY A 17 -0.691 -5.679 -4.869 1.00 0.00 C ATOM 268 C GLY A 17 -0.161 -5.473 -3.448 1.00 0.00 C ATOM 269 O GLY A 17 0.837 -4.814 -3.247 1.00 0.00 O ATOM 0 H GLY A 17 -2.824 -5.741 -5.077 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.729 -6.741 -5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.025 -5.211 -5.594 1.00 0.00 H new ATOM 273 N TRP A 18 -0.854 -6.036 -2.480 1.00 0.00 N ATOM 274 CA TRP A 18 -0.494 -5.908 -1.021 1.00 0.00 C ATOM 275 C TRP A 18 0.746 -5.035 -0.764 1.00 0.00 C ATOM 276 O TRP A 18 1.817 -5.521 -0.444 1.00 0.00 O ATOM 277 CB TRP A 18 -0.249 -7.349 -0.556 1.00 0.00 C ATOM 278 CG TRP A 18 -1.552 -7.987 -0.178 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.620 -7.337 0.344 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.937 -9.389 -0.278 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.635 -8.250 0.561 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.262 -9.529 0.199 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.271 -10.540 -0.732 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.903 -10.767 0.222 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.912 -11.790 -0.709 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.227 -11.902 -0.231 1.00 0.00 C ATOM 0 H TRP A 18 -1.687 -6.601 -2.647 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.293 -5.406 -0.475 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.230 -7.921 -1.351 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.431 -7.356 0.296 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.670 -6.279 0.556 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.549 -8.008 0.943 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.259 -10.463 -1.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.916 -10.848 0.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.391 -12.668 -1.061 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.716 -12.865 -0.214 1.00 0.00 H new ATOM 297 N ASN A 19 0.588 -3.744 -0.872 1.00 0.00 N ATOM 298 CA ASN A 19 1.723 -2.814 -0.608 1.00 0.00 C ATOM 299 C ASN A 19 1.593 -2.267 0.816 1.00 0.00 C ATOM 300 O ASN A 19 0.547 -2.363 1.426 1.00 0.00 O ATOM 301 CB ASN A 19 1.577 -1.692 -1.639 1.00 0.00 C ATOM 302 CG ASN A 19 2.921 -1.447 -2.326 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.180 -1.972 -3.387 1.00 0.00 O ATOM 304 ND2 ASN A 19 3.799 -0.668 -1.763 1.00 0.00 N ATOM 0 H ASN A 19 -0.287 -3.290 -1.134 1.00 0.00 H new ATOM 0 HA ASN A 19 2.697 -3.297 -0.690 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.823 -1.960 -2.379 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.235 -0.779 -1.152 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.698 -0.503 -2.215 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.588 -0.223 -0.870 1.00 0.00 H new ATOM 311 N ALA A 20 2.639 -1.707 1.359 1.00 0.00 N ATOM 312 CA ALA A 20 2.559 -1.179 2.753 1.00 0.00 C ATOM 313 C ALA A 20 2.355 0.332 2.765 1.00 0.00 C ATOM 314 O ALA A 20 3.064 1.072 2.104 1.00 0.00 O ATOM 315 CB ALA A 20 3.902 -1.511 3.388 1.00 0.00 C ATOM 0 H ALA A 20 3.543 -1.592 0.901 1.00 0.00 H new ATOM 0 HA ALA A 20 1.717 -1.619 3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.917 -1.152 4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.052 -2.591 3.378 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.700 -1.029 2.824 1.00 0.00 H new ATOM 321 N CYS A 21 1.424 0.799 3.546 1.00 0.00 N ATOM 322 CA CYS A 21 1.200 2.268 3.647 1.00 0.00 C ATOM 323 C CYS A 21 2.145 2.806 4.721 1.00 0.00 C ATOM 324 O CYS A 21 1.936 2.593 5.902 1.00 0.00 O ATOM 325 CB CYS A 21 -0.268 2.427 4.054 1.00 0.00 C ATOM 326 SG CYS A 21 -0.985 3.827 3.164 1.00 0.00 S ATOM 0 H CYS A 21 0.806 0.226 4.121 1.00 0.00 H new ATOM 0 HA CYS A 21 1.395 2.812 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.821 1.515 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.344 2.587 5.129 1.00 0.00 H new ATOM 331 N ALA A 22 3.211 3.453 4.324 1.00 0.00 N ATOM 332 CA ALA A 22 4.200 3.947 5.331 1.00 0.00 C ATOM 333 C ALA A 22 4.401 5.464 5.250 1.00 0.00 C ATOM 334 O ALA A 22 3.957 6.200 6.109 1.00 0.00 O ATOM 335 CB ALA A 22 5.500 3.220 4.981 1.00 0.00 C ATOM 0 H ALA A 22 3.439 3.660 3.352 1.00 0.00 H new ATOM 0 HA ALA A 22 3.860 3.751 6.348 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.285 3.524 5.673 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.347 2.144 5.057 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.796 3.474 3.963 1.00 0.00 H new ATOM 341 N LEU A 23 5.094 5.935 4.242 1.00 0.00 N ATOM 342 CA LEU A 23 5.363 7.407 4.118 1.00 0.00 C ATOM 343 C LEU A 23 4.095 8.160 3.671 1.00 0.00 C ATOM 344 O LEU A 23 4.120 8.906 2.715 1.00 0.00 O ATOM 345 CB LEU A 23 6.458 7.506 3.037 1.00 0.00 C ATOM 346 CG LEU A 23 7.853 7.136 3.593 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.747 6.232 4.827 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.641 6.390 2.512 1.00 0.00 C ATOM 0 H LEU A 23 5.488 5.363 3.495 1.00 0.00 H new ATOM 0 HA LEU A 23 5.667 7.853 5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.210 6.843 2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.484 8.520 2.638 1.00 0.00 H new ATOM 0 HG LEU A 23 8.356 8.059 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.747 5.993 5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.191 6.748 5.609 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.228 5.311 4.560 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.626 6.126 2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.105 5.483 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.753 7.030 1.637 1.00 0.00 H new ATOM 360 N GLY A 24 2.990 7.971 4.350 1.00 0.00 N ATOM 361 CA GLY A 24 1.727 8.672 3.947 1.00 0.00 C ATOM 362 C GLY A 24 1.162 8.046 2.663 1.00 0.00 C ATOM 363 O GLY A 24 0.184 8.519 2.112 1.00 0.00 O ATOM 0 H GLY A 24 2.906 7.363 5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.992 8.603 4.749 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.925 9.732 3.787 1.00 0.00 H new ATOM 367 N ILE A 25 1.767 6.983 2.184 1.00 0.00 N ATOM 368 CA ILE A 25 1.277 6.315 0.941 1.00 0.00 C ATOM 369 C ILE A 25 1.724 4.850 0.954 1.00 0.00 C ATOM 370 O ILE A 25 2.342 4.395 1.898 1.00 0.00 O ATOM 371 CB ILE A 25 1.931 7.034 -0.252 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.771 8.238 0.198 1.00 0.00 C ATOM 373 CG2 ILE A 25 0.856 7.516 -1.209 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.365 8.939 -1.025 1.00 0.00 C ATOM 0 H ILE A 25 2.587 6.548 2.608 1.00 0.00 H new ATOM 0 HA ILE A 25 0.190 6.359 0.873 1.00 0.00 H new ATOM 0 HB ILE A 25 2.591 6.320 -0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.152 8.935 0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.569 7.908 0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.322 8.025 -2.053 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.282 6.663 -1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.191 8.207 -0.691 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.960 9.793 -0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.999 8.241 -1.572 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.560 9.283 -1.674 1.00 0.00 H new ATOM 386 N CYS A 26 1.442 4.114 -0.090 1.00 0.00 N ATOM 387 CA CYS A 26 1.882 2.685 -0.131 1.00 0.00 C ATOM 388 C CYS A 26 3.274 2.608 -0.750 1.00 0.00 C ATOM 389 O CYS A 26 3.471 3.027 -1.868 1.00 0.00 O ATOM 390 CB CYS A 26 0.848 1.971 -1.003 1.00 0.00 C ATOM 391 SG CYS A 26 -0.597 1.570 0.014 1.00 0.00 S ATOM 0 H CYS A 26 0.930 4.437 -0.911 1.00 0.00 H new ATOM 0 HA CYS A 26 1.942 2.229 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.556 2.606 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.275 1.062 -1.427 1.00 0.00 H new ATOM 396 N MET A 27 4.251 2.090 -0.045 1.00 0.00 N ATOM 397 CA MET A 27 5.623 2.031 -0.643 1.00 0.00 C ATOM 398 C MET A 27 6.430 0.818 -0.142 1.00 0.00 C ATOM 399 O MET A 27 6.572 -0.141 -0.869 1.00 0.00 O ATOM 400 CB MET A 27 6.288 3.359 -0.250 1.00 0.00 C ATOM 401 CG MET A 27 6.074 4.388 -1.359 1.00 0.00 C ATOM 402 SD MET A 27 7.524 4.418 -2.449 1.00 0.00 S ATOM 403 CE MET A 27 8.676 5.190 -1.282 1.00 0.00 C ATOM 0 H MET A 27 4.163 1.713 0.899 1.00 0.00 H new ATOM 0 HA MET A 27 5.578 1.903 -1.724 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.866 3.725 0.686 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.354 3.207 -0.082 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.181 4.140 -1.932 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.911 5.375 -0.927 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.287 5.925 -1.806 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.114 5.685 -0.490 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.320 4.426 -0.847 1.00 0.00 H new ATOM 413 N PRO A 28 6.955 0.896 1.065 1.00 0.00 N ATOM 414 CA PRO A 28 7.780 -0.220 1.611 1.00 0.00 C ATOM 415 C PRO A 28 6.899 -1.427 1.960 1.00 0.00 C ATOM 416 O PRO A 28 6.604 -1.672 3.115 1.00 0.00 O ATOM 417 CB PRO A 28 8.410 0.384 2.866 1.00 0.00 C ATOM 418 CG PRO A 28 7.477 1.468 3.282 1.00 0.00 C ATOM 419 CD PRO A 28 6.834 1.995 2.027 1.00 0.00 C ATOM 0 HA PRO A 28 8.522 -0.590 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.521 -0.364 3.651 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.405 0.778 2.658 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.724 1.086 3.971 1.00 0.00 H new ATOM 0 HG3 PRO A 28 8.014 2.261 3.803 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.791 2.261 2.197 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.338 2.893 1.670 1.00 0.00 H new ATOM 427 N ARG A 29 6.471 -2.167 0.964 1.00 0.00 N ATOM 428 CA ARG A 29 5.590 -3.361 1.206 1.00 0.00 C ATOM 429 C ARG A 29 6.220 -4.327 2.220 1.00 0.00 C ATOM 430 O ARG A 29 7.435 -4.335 2.341 1.00 0.00 O ATOM 431 CB ARG A 29 5.410 -4.031 -0.172 1.00 0.00 C ATOM 432 CG ARG A 29 6.621 -4.903 -0.526 1.00 0.00 C ATOM 433 CD ARG A 29 6.200 -6.377 -0.548 1.00 0.00 C ATOM 434 NE ARG A 29 7.421 -7.144 -0.162 1.00 0.00 N ATOM 435 CZ ARG A 29 7.592 -7.592 1.064 1.00 0.00 C ATOM 436 NH1 ARG A 29 6.741 -7.306 2.015 1.00 0.00 N ATOM 437 NH2 ARG A 29 8.641 -8.326 1.337 1.00 0.00 N ATOM 438 OXT ARG A 29 5.470 -5.046 2.860 1.00 0.00 O ATOM 0 H ARG A 29 6.695 -1.995 -0.016 1.00 0.00 H new ATOM 0 HA ARG A 29 4.632 -3.068 1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.507 -4.642 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.273 -3.266 -0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.020 -4.613 -1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.417 -4.752 0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.383 -6.563 0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.848 -6.670 -1.537 1.00 0.00 H new ATOM 0 HE ARG A 29 8.139 -7.325 -0.864 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.927 -6.726 1.813 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.892 -7.663 2.959 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.315 -8.545 0.603 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.784 -8.679 2.283 1.00 0.00 H new TER 452 ARG A 29