USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 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+ -129:sc= 0.0953 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -166:sc= 1.96 (180deg=1.71) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 8 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.168) USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.103) USER MOD Single : A 11 ASN : amide:sc= -0.295 K(o=-0.3,f=-5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.295) USER MOD Single : A 19 ASN : amide:sc= -6.95! C(o=-7!,f=-18!) USER MOD Single : A 27 MET CE :methyl 159:sc= -0.332 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.758 -0.189 -3.786 1.00 0.00 N ATOM 2 CA GLY A 1 -11.701 0.338 -4.698 1.00 0.00 C ATOM 3 C GLY A 1 -10.317 0.063 -4.106 1.00 0.00 C ATOM 4 O GLY A 1 -10.186 -0.617 -3.107 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.417 -0.785 -4.326 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.317 -0.755 -3.034 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.278 0.605 -3.361 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.787 -0.132 -5.678 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.837 1.409 -4.845 1.00 0.00 H new ATOM 10 N CYS A 2 -9.283 0.587 -4.711 1.00 0.00 N ATOM 11 CA CYS A 2 -7.897 0.370 -4.185 1.00 0.00 C ATOM 12 C CYS A 2 -6.921 1.304 -4.909 1.00 0.00 C ATOM 13 O CYS A 2 -7.252 1.875 -5.931 1.00 0.00 O ATOM 14 CB CYS A 2 -7.569 -1.101 -4.481 1.00 0.00 C ATOM 15 SG CYS A 2 -7.034 -1.280 -6.207 1.00 0.00 S ATOM 0 H CYS A 2 -9.337 1.160 -5.553 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.819 0.583 -3.119 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.784 -1.450 -3.810 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.445 -1.722 -4.297 1.00 0.00 H new ATOM 20 N LYS A 3 -5.729 1.462 -4.397 1.00 0.00 N ATOM 21 CA LYS A 3 -4.740 2.359 -5.076 1.00 0.00 C ATOM 22 C LYS A 3 -3.439 1.602 -5.360 1.00 0.00 C ATOM 23 O LYS A 3 -3.326 0.419 -5.094 1.00 0.00 O ATOM 24 CB LYS A 3 -4.482 3.526 -4.110 1.00 0.00 C ATOM 25 CG LYS A 3 -5.813 4.110 -3.618 1.00 0.00 C ATOM 26 CD LYS A 3 -5.627 5.591 -3.273 1.00 0.00 C ATOM 27 CE LYS A 3 -6.715 6.030 -2.286 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.168 5.724 -0.934 1.00 0.00 N ATOM 0 H LYS A 3 -5.396 1.013 -3.544 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.121 2.715 -6.033 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.892 3.181 -3.261 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.900 4.300 -4.610 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.577 3.998 -4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.160 3.563 -2.742 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.641 5.752 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.678 6.195 -4.179 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.934 7.093 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.647 5.493 -2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.933 5.772 -0.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.757 4.769 -0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.432 6.417 -0.692 1.00 0.00 H new ATOM 42 N LEU A 4 -2.468 2.282 -5.903 1.00 0.00 N ATOM 43 CA LEU A 4 -1.165 1.629 -6.221 1.00 0.00 C ATOM 44 C LEU A 4 -0.156 1.920 -5.094 1.00 0.00 C ATOM 45 O LEU A 4 -0.464 1.749 -3.927 1.00 0.00 O ATOM 46 CB LEU A 4 -0.721 2.252 -7.559 1.00 0.00 C ATOM 47 CG LEU A 4 -1.576 1.721 -8.722 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.734 0.206 -8.612 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.958 2.371 -8.693 1.00 0.00 C ATOM 0 H LEU A 4 -2.521 3.272 -6.143 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.238 0.544 -6.302 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.806 3.337 -7.506 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.329 2.023 -7.740 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.076 1.966 -9.659 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.341 -0.158 -9.441 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.752 -0.266 -8.647 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.222 -0.041 -7.669 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.557 1.989 -9.520 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.451 2.136 -7.749 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.854 3.452 -8.789 1.00 0.00 H new ATOM 61 N THR A 5 1.043 2.343 -5.416 1.00 0.00 N ATOM 62 CA THR A 5 2.056 2.619 -4.357 1.00 0.00 C ATOM 63 C THR A 5 1.967 4.080 -3.885 1.00 0.00 C ATOM 64 O THR A 5 1.481 4.363 -2.807 1.00 0.00 O ATOM 65 CB THR A 5 3.421 2.338 -5.016 1.00 0.00 C ATOM 66 OG1 THR A 5 3.234 1.864 -6.349 1.00 0.00 O ATOM 67 CG2 THR A 5 4.173 1.281 -4.204 1.00 0.00 C ATOM 0 H THR A 5 1.362 2.509 -6.371 1.00 0.00 H new ATOM 0 HA THR A 5 1.898 2.000 -3.474 1.00 0.00 H new ATOM 0 HB THR A 5 3.998 3.262 -5.042 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.107 1.690 -6.760 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.138 1.083 -4.670 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.329 1.645 -3.188 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.589 0.361 -4.174 1.00 0.00 H new ATOM 75 N PHE A 6 2.439 5.007 -4.676 1.00 0.00 N ATOM 76 CA PHE A 6 2.408 6.447 -4.266 1.00 0.00 C ATOM 77 C PHE A 6 0.981 7.031 -4.265 1.00 0.00 C ATOM 78 O PHE A 6 0.788 8.196 -4.553 1.00 0.00 O ATOM 79 CB PHE A 6 3.295 7.180 -5.284 1.00 0.00 C ATOM 80 CG PHE A 6 4.553 7.678 -4.603 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.209 6.881 -3.654 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.064 8.944 -4.918 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.370 7.347 -3.029 1.00 0.00 C ATOM 84 CE2 PHE A 6 6.227 9.405 -4.290 1.00 0.00 C ATOM 85 CZ PHE A 6 6.878 8.609 -3.346 1.00 0.00 C ATOM 0 H PHE A 6 2.847 4.830 -5.594 1.00 0.00 H new ATOM 0 HA PHE A 6 2.766 6.563 -3.243 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.555 6.509 -6.103 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.750 8.018 -5.719 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.817 5.906 -3.405 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.561 9.564 -5.645 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.875 6.730 -2.300 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.622 10.380 -4.537 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.774 8.969 -2.861 1.00 0.00 H new ATOM 95 N TRP A 7 -0.009 6.256 -3.903 1.00 0.00 N ATOM 96 CA TRP A 7 -1.392 6.793 -3.839 1.00 0.00 C ATOM 97 C TRP A 7 -1.732 7.055 -2.374 1.00 0.00 C ATOM 98 O TRP A 7 -1.709 6.146 -1.567 1.00 0.00 O ATOM 99 CB TRP A 7 -2.279 5.685 -4.400 1.00 0.00 C ATOM 100 CG TRP A 7 -2.116 5.609 -5.880 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.938 5.487 -6.524 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.146 5.623 -6.905 1.00 0.00 C ATOM 103 NE1 TRP A 7 -1.174 5.448 -7.882 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.522 5.528 -8.169 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.549 5.716 -6.861 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -3.262 5.524 -9.351 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.297 5.711 -8.048 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.655 5.615 -9.291 1.00 0.00 C ATOM 0 H TRP A 7 0.086 5.273 -3.649 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.521 7.721 -4.395 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.015 4.730 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.322 5.879 -4.149 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.032 5.429 -6.053 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.442 5.370 -8.588 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.053 5.792 -5.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.762 5.451 -10.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.374 5.782 -8.004 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.237 5.611 -10.201 1.00 0.00 H new ATOM 119 N LYS A 8 -2.018 8.285 -2.020 1.00 0.00 N ATOM 120 CA LYS A 8 -2.340 8.613 -0.597 1.00 0.00 C ATOM 121 C LYS A 8 -3.233 7.525 0.006 1.00 0.00 C ATOM 122 O LYS A 8 -4.421 7.453 -0.267 1.00 0.00 O ATOM 123 CB LYS A 8 -3.073 9.958 -0.659 1.00 0.00 C ATOM 124 CG LYS A 8 -3.010 10.640 0.708 1.00 0.00 C ATOM 125 CD LYS A 8 -1.636 11.295 0.897 1.00 0.00 C ATOM 126 CE LYS A 8 -1.316 11.405 2.396 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.294 12.393 2.942 1.00 0.00 N ATOM 0 H LYS A 8 -2.042 9.079 -2.660 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.451 8.668 0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.619 10.597 -1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.111 9.805 -0.953 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.796 11.392 0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.187 9.910 1.498 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.869 10.706 0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.628 12.285 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.417 10.439 2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.291 11.739 2.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.981 12.707 3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.352 13.213 2.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.231 11.948 3.019 1.00 0.00 H new ATOM 141 N CYS A 9 -2.665 6.658 0.797 1.00 0.00 N ATOM 142 CA CYS A 9 -3.475 5.555 1.394 1.00 0.00 C ATOM 143 C CYS A 9 -3.652 5.744 2.900 1.00 0.00 C ATOM 144 O CYS A 9 -2.864 6.395 3.559 1.00 0.00 O ATOM 145 CB CYS A 9 -2.699 4.260 1.107 1.00 0.00 C ATOM 146 SG CYS A 9 -1.005 4.384 1.751 1.00 0.00 S ATOM 0 H CYS A 9 -1.679 6.664 1.056 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.477 5.534 0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.209 3.413 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.674 4.073 0.033 1.00 0.00 H new ATOM 151 N LYS A 10 -4.682 5.155 3.440 1.00 0.00 N ATOM 152 CA LYS A 10 -4.940 5.242 4.905 1.00 0.00 C ATOM 153 C LYS A 10 -4.615 3.885 5.545 1.00 0.00 C ATOM 154 O LYS A 10 -4.164 3.808 6.675 1.00 0.00 O ATOM 155 CB LYS A 10 -6.440 5.554 5.027 1.00 0.00 C ATOM 156 CG LYS A 10 -6.749 6.116 6.420 1.00 0.00 C ATOM 157 CD LYS A 10 -8.213 6.579 6.475 1.00 0.00 C ATOM 158 CE LYS A 10 -8.753 6.451 7.908 1.00 0.00 C ATOM 159 NZ LYS A 10 -8.047 7.503 8.696 1.00 0.00 N ATOM 0 H LYS A 10 -5.367 4.608 2.919 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.335 5.999 5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.733 6.274 4.263 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.023 4.649 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.569 5.354 7.179 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.084 6.951 6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.288 7.614 6.141 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.818 5.979 5.795 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.833 6.599 7.935 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.557 5.459 8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.527 7.634 9.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.063 7.211 8.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.058 8.399 8.168 1.00 0.00 H new ATOM 173 N ASN A 11 -4.841 2.816 4.819 1.00 0.00 N ATOM 174 CA ASN A 11 -4.555 1.453 5.353 1.00 0.00 C ATOM 175 C ASN A 11 -3.586 0.711 4.416 1.00 0.00 C ATOM 176 O ASN A 11 -3.318 1.139 3.312 1.00 0.00 O ATOM 177 CB ASN A 11 -5.928 0.765 5.386 1.00 0.00 C ATOM 178 CG ASN A 11 -5.788 -0.682 5.868 1.00 0.00 C ATOM 179 OD1 ASN A 11 -4.876 -1.011 6.597 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.658 -1.571 5.483 1.00 0.00 N ATOM 0 H ASN A 11 -5.215 2.833 3.870 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.082 1.470 6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.600 1.312 6.047 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.375 0.782 4.392 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.571 -2.538 5.794 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.427 -1.300 4.870 1.00 0.00 H new ATOM 187 N LYS A 12 -3.062 -0.399 4.854 1.00 0.00 N ATOM 188 CA LYS A 12 -2.116 -1.188 4.004 1.00 0.00 C ATOM 189 C LYS A 12 -2.887 -2.061 3.001 1.00 0.00 C ATOM 190 O LYS A 12 -2.462 -2.241 1.873 1.00 0.00 O ATOM 191 CB LYS A 12 -1.343 -2.064 5.000 1.00 0.00 C ATOM 192 CG LYS A 12 -0.014 -2.506 4.386 1.00 0.00 C ATOM 193 CD LYS A 12 0.212 -3.999 4.644 1.00 0.00 C ATOM 194 CE LYS A 12 1.615 -4.393 4.156 1.00 0.00 C ATOM 195 NZ LYS A 12 2.447 -4.491 5.389 1.00 0.00 N ATOM 0 H LYS A 12 -3.248 -0.800 5.773 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.458 -0.549 3.415 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.161 -1.509 5.920 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.938 -2.937 5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.016 -2.310 3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.804 -1.927 4.814 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.110 -4.215 5.707 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.545 -4.588 4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.593 -5.342 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.016 -3.648 3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.419 -4.757 5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.457 -3.572 5.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.047 -5.213 6.021 1.00 0.00 H new ATOM 209 N LYS A 13 -4.006 -2.618 3.399 1.00 0.00 N ATOM 210 CA LYS A 13 -4.785 -3.497 2.467 1.00 0.00 C ATOM 211 C LYS A 13 -5.574 -2.685 1.420 1.00 0.00 C ATOM 212 O LYS A 13 -6.159 -3.254 0.517 1.00 0.00 O ATOM 213 CB LYS A 13 -5.739 -4.289 3.375 1.00 0.00 C ATOM 214 CG LYS A 13 -6.586 -5.258 2.535 1.00 0.00 C ATOM 215 CD LYS A 13 -6.612 -6.637 3.207 1.00 0.00 C ATOM 216 CE LYS A 13 -8.036 -7.215 3.172 1.00 0.00 C ATOM 217 NZ LYS A 13 -8.373 -7.375 1.724 1.00 0.00 N ATOM 0 H LYS A 13 -4.414 -2.503 4.327 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.123 -4.143 1.890 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.168 -4.844 4.119 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.389 -3.603 3.919 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.601 -4.874 2.432 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.173 -5.340 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.925 -7.312 2.697 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.270 -6.554 4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.083 -8.171 3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.742 -6.548 3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.197 -8.002 1.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.595 -6.445 1.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.561 -7.789 1.222 1.00 0.00 H new ATOM 231 N GLU A 14 -5.605 -1.376 1.507 1.00 0.00 N ATOM 232 CA GLU A 14 -6.375 -0.597 0.482 1.00 0.00 C ATOM 233 C GLU A 14 -5.577 -0.457 -0.830 1.00 0.00 C ATOM 234 O GLU A 14 -6.122 -0.094 -1.857 1.00 0.00 O ATOM 235 CB GLU A 14 -6.663 0.774 1.113 1.00 0.00 C ATOM 236 CG GLU A 14 -5.371 1.577 1.282 1.00 0.00 C ATOM 237 CD GLU A 14 -5.602 3.006 0.792 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.072 3.811 1.574 1.00 0.00 O ATOM 239 OE2 GLU A 14 -5.304 3.277 -0.359 1.00 0.00 O ATOM 0 H GLU A 14 -5.141 -0.822 2.227 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.301 -1.106 0.215 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.362 1.328 0.486 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.142 0.640 2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.066 1.583 2.329 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.563 1.112 0.717 1.00 0.00 H new ATOM 246 N CYS A 15 -4.298 -0.751 -0.818 1.00 0.00 N ATOM 247 CA CYS A 15 -3.501 -0.634 -2.077 1.00 0.00 C ATOM 248 C CYS A 15 -3.540 -1.949 -2.852 1.00 0.00 C ATOM 249 O CYS A 15 -3.377 -3.015 -2.288 1.00 0.00 O ATOM 250 CB CYS A 15 -2.072 -0.324 -1.636 1.00 0.00 C ATOM 251 SG CYS A 15 -1.955 1.416 -1.152 1.00 0.00 S ATOM 0 H CYS A 15 -3.777 -1.064 0.001 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.898 0.141 -2.733 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.791 -0.965 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.376 -0.535 -2.448 1.00 0.00 H new ATOM 256 N CYS A 16 -3.735 -1.888 -4.140 1.00 0.00 N ATOM 257 CA CYS A 16 -3.759 -3.141 -4.950 1.00 0.00 C ATOM 258 C CYS A 16 -2.324 -3.651 -5.120 1.00 0.00 C ATOM 259 O CYS A 16 -1.408 -2.876 -5.336 1.00 0.00 O ATOM 260 CB CYS A 16 -4.371 -2.745 -6.296 1.00 0.00 C ATOM 261 SG CYS A 16 -6.149 -3.099 -6.275 1.00 0.00 S ATOM 0 H CYS A 16 -3.879 -1.027 -4.667 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.336 -3.940 -4.483 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.202 -1.685 -6.487 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.889 -3.296 -7.104 1.00 0.00 H new ATOM 266 N GLY A 17 -2.111 -4.934 -4.996 1.00 0.00 N ATOM 267 CA GLY A 17 -0.724 -5.476 -5.115 1.00 0.00 C ATOM 268 C GLY A 17 -0.065 -5.373 -3.740 1.00 0.00 C ATOM 269 O GLY A 17 0.925 -4.693 -3.575 1.00 0.00 O ATOM 0 H GLY A 17 -2.835 -5.630 -4.818 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.746 -6.512 -5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.155 -4.912 -5.855 1.00 0.00 H new ATOM 273 N TRP A 18 -0.659 -6.033 -2.761 1.00 0.00 N ATOM 274 CA TRP A 18 -0.170 -6.021 -1.337 1.00 0.00 C ATOM 275 C TRP A 18 1.081 -5.156 -1.120 1.00 0.00 C ATOM 276 O TRP A 18 2.203 -5.618 -1.202 1.00 0.00 O ATOM 277 CB TRP A 18 0.107 -7.487 -0.999 1.00 0.00 C ATOM 278 CG TRP A 18 -1.151 -8.141 -0.508 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.175 -7.504 0.119 1.00 0.00 C ATOM 280 CD2 TRP A 18 -1.534 -9.546 -0.589 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.162 -8.425 0.414 1.00 0.00 N ATOM 282 CE2 TRP A 18 -2.811 -9.698 0.001 1.00 0.00 C ATOM 283 CE3 TRP A 18 -0.905 -10.690 -1.117 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -3.441 -10.942 0.070 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -1.536 -11.938 -1.048 1.00 0.00 C ATOM 286 CH2 TRP A 18 -2.799 -12.064 -0.459 1.00 0.00 C ATOM 0 H TRP A 18 -1.495 -6.600 -2.900 1.00 0.00 H new ATOM 0 HA TRP A 18 -0.919 -5.571 -0.685 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.479 -8.009 -1.881 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.884 -7.554 -0.237 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.211 -6.449 0.349 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.040 -8.195 0.879 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.068 -10.604 -1.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.415 -11.036 0.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.044 -12.810 -1.453 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -3.278 -13.031 -0.413 1.00 0.00 H new ATOM 297 N ASN A 19 0.871 -3.906 -0.814 1.00 0.00 N ATOM 298 CA ASN A 19 2.000 -2.971 -0.547 1.00 0.00 C ATOM 299 C ASN A 19 1.853 -2.446 0.892 1.00 0.00 C ATOM 300 O ASN A 19 1.006 -2.914 1.625 1.00 0.00 O ATOM 301 CB ASN A 19 1.830 -1.856 -1.587 1.00 0.00 C ATOM 302 CG ASN A 19 3.026 -0.909 -1.531 1.00 0.00 C ATOM 303 OD1 ASN A 19 3.027 0.022 -0.763 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.060 -1.112 -2.290 1.00 0.00 N ATOM 0 H ASN A 19 -0.055 -3.485 -0.736 1.00 0.00 H new ATOM 0 HA ASN A 19 2.989 -3.423 -0.627 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.742 -2.287 -2.584 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.909 -1.305 -1.396 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.864 -0.487 -2.234 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.068 -1.896 -2.942 1.00 0.00 H new ATOM 311 N ALA A 20 2.656 -1.503 1.324 1.00 0.00 N ATOM 312 CA ALA A 20 2.522 -1.005 2.726 1.00 0.00 C ATOM 313 C ALA A 20 2.256 0.501 2.775 1.00 0.00 C ATOM 314 O ALA A 20 3.009 1.287 2.239 1.00 0.00 O ATOM 315 CB ALA A 20 3.861 -1.303 3.385 1.00 0.00 C ATOM 0 H ALA A 20 3.391 -1.061 0.771 1.00 0.00 H new ATOM 0 HA ALA A 20 1.681 -1.486 3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.840 -0.965 4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.049 -2.376 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.654 -0.782 2.849 1.00 0.00 H new ATOM 321 N CYS A 21 1.215 0.905 3.459 1.00 0.00 N ATOM 322 CA CYS A 21 0.924 2.363 3.594 1.00 0.00 C ATOM 323 C CYS A 21 1.864 2.920 4.671 1.00 0.00 C ATOM 324 O CYS A 21 1.592 2.825 5.856 1.00 0.00 O ATOM 325 CB CYS A 21 -0.544 2.445 4.036 1.00 0.00 C ATOM 326 SG CYS A 21 -1.179 4.114 3.745 1.00 0.00 S ATOM 0 H CYS A 21 0.554 0.287 3.930 1.00 0.00 H new ATOM 0 HA CYS A 21 1.075 2.934 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.140 1.718 3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.630 2.192 5.093 1.00 0.00 H new ATOM 331 N ALA A 22 2.997 3.444 4.269 1.00 0.00 N ATOM 332 CA ALA A 22 3.993 3.945 5.267 1.00 0.00 C ATOM 333 C ALA A 22 4.144 5.471 5.241 1.00 0.00 C ATOM 334 O ALA A 22 3.566 6.167 6.056 1.00 0.00 O ATOM 335 CB ALA A 22 5.309 3.264 4.867 1.00 0.00 C ATOM 0 H ALA A 22 3.275 3.546 3.293 1.00 0.00 H new ATOM 0 HA ALA A 22 3.680 3.712 6.285 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.101 3.575 5.548 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.189 2.182 4.919 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.573 3.551 3.849 1.00 0.00 H new ATOM 341 N LEU A 23 4.936 5.999 4.338 1.00 0.00 N ATOM 342 CA LEU A 23 5.155 7.485 4.291 1.00 0.00 C ATOM 343 C LEU A 23 3.897 8.211 3.787 1.00 0.00 C ATOM 344 O LEU A 23 3.948 8.967 2.837 1.00 0.00 O ATOM 345 CB LEU A 23 6.319 7.714 3.304 1.00 0.00 C ATOM 346 CG LEU A 23 7.551 6.815 3.597 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.546 6.268 5.031 1.00 0.00 C ATOM 348 CD2 LEU A 23 7.573 5.639 2.615 1.00 0.00 C ATOM 0 H LEU A 23 5.442 5.467 3.630 1.00 0.00 H new ATOM 0 HA LEU A 23 5.377 7.876 5.284 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.970 7.523 2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.622 8.760 3.345 1.00 0.00 H new ATOM 0 HG LEU A 23 8.440 7.434 3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.427 5.646 5.186 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.559 7.098 5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.648 5.671 5.190 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.438 5.009 2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.661 5.053 2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.635 6.018 1.595 1.00 0.00 H new ATOM 360 N GLY A 24 2.764 7.989 4.401 1.00 0.00 N ATOM 361 CA GLY A 24 1.511 8.663 3.934 1.00 0.00 C ATOM 362 C GLY A 24 1.047 8.049 2.604 1.00 0.00 C ATOM 363 O GLY A 24 0.072 8.486 2.020 1.00 0.00 O ATOM 0 H GLY A 24 2.650 7.371 5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.729 8.556 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.688 9.731 3.808 1.00 0.00 H new ATOM 367 N ILE A 25 1.737 7.039 2.122 1.00 0.00 N ATOM 368 CA ILE A 25 1.346 6.382 0.841 1.00 0.00 C ATOM 369 C ILE A 25 1.818 4.928 0.868 1.00 0.00 C ATOM 370 O ILE A 25 2.423 4.482 1.826 1.00 0.00 O ATOM 371 CB ILE A 25 2.068 7.119 -0.303 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.781 8.382 0.189 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.055 7.511 -1.368 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.451 9.071 -1.000 1.00 0.00 C ATOM 0 H ILE A 25 2.562 6.641 2.570 1.00 0.00 H new ATOM 0 HA ILE A 25 0.265 6.415 0.702 1.00 0.00 H new ATOM 0 HB ILE A 25 2.818 6.442 -0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.068 9.057 0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.525 8.125 0.943 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.563 8.033 -2.179 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.573 6.615 -1.759 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.302 8.167 -0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.961 9.972 -0.658 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.175 8.393 -1.453 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.695 9.340 -1.738 1.00 0.00 H new ATOM 386 N CYS A 26 1.578 4.192 -0.179 1.00 0.00 N ATOM 387 CA CYS A 26 2.048 2.779 -0.198 1.00 0.00 C ATOM 388 C CYS A 26 3.445 2.716 -0.823 1.00 0.00 C ATOM 389 O CYS A 26 3.663 3.204 -1.915 1.00 0.00 O ATOM 390 CB CYS A 26 1.019 2.014 -1.033 1.00 0.00 C ATOM 391 SG CYS A 26 -0.332 1.471 0.048 1.00 0.00 S ATOM 0 H CYS A 26 1.082 4.502 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 26 2.129 2.347 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.632 2.650 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.487 1.154 -1.512 1.00 0.00 H new ATOM 396 N MET A 27 4.401 2.134 -0.140 1.00 0.00 N ATOM 397 CA MET A 27 5.775 2.067 -0.712 1.00 0.00 C ATOM 398 C MET A 27 6.551 0.849 -0.177 1.00 0.00 C ATOM 399 O MET A 27 6.792 -0.088 -0.917 1.00 0.00 O ATOM 400 CB MET A 27 6.440 3.390 -0.299 1.00 0.00 C ATOM 401 CG MET A 27 6.310 4.414 -1.427 1.00 0.00 C ATOM 402 SD MET A 27 7.864 4.495 -2.356 1.00 0.00 S ATOM 403 CE MET A 27 7.553 3.091 -3.456 1.00 0.00 C ATOM 0 H MET A 27 4.288 1.707 0.780 1.00 0.00 H new ATOM 0 HA MET A 27 5.760 1.943 -1.795 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.973 3.774 0.608 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.492 3.222 -0.069 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.491 4.137 -2.091 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.069 5.394 -1.016 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.184 3.175 -4.341 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.782 2.162 -2.934 1.00 0.00 H new ATOM 0 HE3 MET A 27 6.505 3.089 -3.756 1.00 0.00 H new ATOM 413 N PRO A 28 6.944 0.900 1.080 1.00 0.00 N ATOM 414 CA PRO A 28 7.729 -0.215 1.681 1.00 0.00 C ATOM 415 C PRO A 28 6.817 -1.412 1.989 1.00 0.00 C ATOM 416 O PRO A 28 6.514 -1.689 3.134 1.00 0.00 O ATOM 417 CB PRO A 28 8.293 0.400 2.968 1.00 0.00 C ATOM 418 CG PRO A 28 7.341 1.495 3.322 1.00 0.00 C ATOM 419 CD PRO A 28 6.705 1.979 2.046 1.00 0.00 C ATOM 0 HA PRO A 28 8.508 -0.598 1.022 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.356 -0.341 3.765 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.300 0.787 2.812 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.581 1.132 4.014 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.864 2.310 3.822 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.639 2.163 2.179 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.150 2.916 1.712 1.00 0.00 H new ATOM 427 N ARG A 29 6.381 -2.107 0.967 1.00 0.00 N ATOM 428 CA ARG A 29 5.476 -3.295 1.163 1.00 0.00 C ATOM 429 C ARG A 29 6.078 -4.290 2.170 1.00 0.00 C ATOM 430 O ARG A 29 7.295 -4.387 2.240 1.00 0.00 O ATOM 431 CB ARG A 29 5.341 -3.945 -0.225 1.00 0.00 C ATOM 432 CG ARG A 29 6.727 -4.301 -0.788 1.00 0.00 C ATOM 433 CD ARG A 29 7.047 -5.767 -0.473 1.00 0.00 C ATOM 434 NE ARG A 29 6.095 -6.570 -1.312 1.00 0.00 N ATOM 435 CZ ARG A 29 6.336 -6.795 -2.583 1.00 0.00 C ATOM 436 NH1 ARG A 29 7.410 -6.304 -3.157 1.00 0.00 N ATOM 437 NH2 ARG A 29 5.498 -7.518 -3.278 1.00 0.00 N ATOM 438 OXT ARG A 29 5.307 -4.943 2.853 1.00 0.00 O ATOM 0 H ARG A 29 6.613 -1.904 -0.005 1.00 0.00 H new ATOM 0 HA ARG A 29 4.509 -2.995 1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.728 -4.844 -0.155 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.830 -3.263 -0.905 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.746 -4.137 -1.865 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.486 -3.651 -0.353 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.082 -6.005 -0.717 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.912 -5.980 0.587 1.00 0.00 H new ATOM 0 HE ARG A 29 5.247 -6.947 -0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.066 -5.742 -2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.588 -6.485 -4.145 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.665 -7.902 -2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.677 -7.698 -4.266 1.00 0.00 H new TER 452 ARG A 29