USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.291) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.58 USER MOD Single : A 8 MET CE :methyl -167:sc= -0.0641 (180deg=-0.393) USER MOD Single : A 10 ASN : amide:sc= -3.85! C(o=-3.8!,f=-13!) USER MOD Single : A 14 GLN :FLIP amide:sc= -4! C(o=-7.1!,f=-4!) USER MOD Single : A 15 ASN : amide:sc= -1.09 X(o=-1.1,f=-0.75) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 7.388 -4.238 9.885 1.00 0.00 N ATOM 2 CA TRP A 1 7.514 -4.168 8.400 1.00 0.00 C ATOM 3 C TRP A 1 6.222 -3.623 7.785 1.00 0.00 C ATOM 4 O TRP A 1 5.475 -4.337 7.147 1.00 0.00 O ATOM 5 CB TRP A 1 7.755 -5.613 7.958 1.00 0.00 C ATOM 6 CG TRP A 1 8.084 -5.643 6.499 1.00 0.00 C ATOM 7 CD1 TRP A 1 7.385 -6.320 5.561 1.00 0.00 C ATOM 8 CD2 TRP A 1 9.177 -4.984 5.799 1.00 0.00 C ATOM 9 NE1 TRP A 1 7.980 -6.120 4.329 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.088 -5.303 4.423 1.00 0.00 C ATOM 11 CE3 TRP A 1 10.228 -4.147 6.218 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.010 -4.812 3.497 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.156 -3.652 5.289 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.046 -3.982 3.931 1.00 0.00 C ATOM 0 H1 TRP A 1 8.271 -4.609 10.291 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.206 -3.286 10.263 1.00 0.00 H new ATOM 0 H3 TRP A 1 6.599 -4.867 10.137 1.00 0.00 H new ATOM 0 HA TRP A 1 8.318 -3.505 8.082 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.571 -6.049 8.534 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.869 -6.217 8.154 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.505 -6.919 5.744 1.00 0.00 H new ATOM 0 HE1 TRP A 1 7.641 -6.527 3.457 1.00 0.00 H new ATOM 0 HE3 TRP A 1 10.321 -3.884 7.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.923 -5.072 2.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.960 -3.013 5.622 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.762 -3.595 3.221 1.00 0.00 H new ATOM 27 N CYS A 2 5.953 -2.359 7.970 1.00 0.00 N ATOM 28 CA CYS A 2 4.713 -1.769 7.396 1.00 0.00 C ATOM 29 C CYS A 2 5.065 -0.576 6.502 1.00 0.00 C ATOM 30 O CYS A 2 6.197 -0.138 6.457 1.00 0.00 O ATOM 31 CB CYS A 2 3.864 -1.368 8.614 1.00 0.00 C ATOM 32 SG CYS A 2 4.067 0.388 9.038 1.00 0.00 S ATOM 0 H CYS A 2 6.540 -1.710 8.494 1.00 0.00 H new ATOM 0 HA CYS A 2 4.164 -2.461 6.757 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.814 -1.572 8.406 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.145 -1.982 9.470 1.00 0.00 H new ATOM 37 N LYS A 3 4.109 -0.049 5.786 1.00 0.00 N ATOM 38 CA LYS A 3 4.408 1.109 4.898 1.00 0.00 C ATOM 39 C LYS A 3 3.517 2.294 5.261 1.00 0.00 C ATOM 40 O LYS A 3 2.349 2.137 5.558 1.00 0.00 O ATOM 41 CB LYS A 3 4.102 0.618 3.482 1.00 0.00 C ATOM 42 CG LYS A 3 5.398 0.153 2.812 1.00 0.00 C ATOM 43 CD LYS A 3 5.459 -1.376 2.814 1.00 0.00 C ATOM 44 CE LYS A 3 6.916 -1.830 2.935 1.00 0.00 C ATOM 45 NZ LYS A 3 7.574 -1.346 1.690 1.00 0.00 N ATOM 0 H LYS A 3 3.140 -0.368 5.778 1.00 0.00 H new ATOM 0 HA LYS A 3 5.440 1.447 4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.384 -0.201 3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.645 1.418 2.899 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.445 0.527 1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.259 0.562 3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.874 -1.773 3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.020 -1.769 1.897 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.389 -1.407 3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.986 -2.914 3.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.449 -1.884 1.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.931 -1.479 0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.802 -0.336 1.788 1.00 0.00 H new ATOM 59 N GLN A 4 4.055 3.480 5.232 1.00 0.00 N ATOM 60 CA GLN A 4 3.233 4.669 5.567 1.00 0.00 C ATOM 61 C GLN A 4 1.972 4.666 4.713 1.00 0.00 C ATOM 62 O GLN A 4 2.023 4.405 3.529 1.00 0.00 O ATOM 63 CB GLN A 4 4.111 5.858 5.199 1.00 0.00 C ATOM 64 CG GLN A 4 3.468 7.148 5.714 1.00 0.00 C ATOM 65 CD GLN A 4 4.292 7.703 6.877 1.00 0.00 C ATOM 66 OE1 GLN A 4 4.998 8.677 6.725 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.231 7.117 8.042 1.00 0.00 N ATOM 0 H GLN A 4 5.027 3.675 4.991 1.00 0.00 H new ATOM 0 HA GLN A 4 2.925 4.692 6.612 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.105 5.737 5.631 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.237 5.909 4.118 1.00 0.00 H new ATOM 0 HG2 GLN A 4 3.411 7.884 4.912 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.446 6.952 6.040 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.637 6.298 8.170 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.777 7.479 8.824 1.00 0.00 H new ATOM 76 N SER A 5 0.841 4.957 5.286 1.00 0.00 N ATOM 77 CA SER A 5 -0.397 4.967 4.467 1.00 0.00 C ATOM 78 C SER A 5 -0.293 6.067 3.414 1.00 0.00 C ATOM 79 O SER A 5 -0.539 7.228 3.677 1.00 0.00 O ATOM 80 CB SER A 5 -1.536 5.248 5.446 1.00 0.00 C ATOM 81 OG SER A 5 -1.871 4.049 6.132 1.00 0.00 O ATOM 0 H SER A 5 0.721 5.185 6.273 1.00 0.00 H new ATOM 0 HA SER A 5 -0.561 4.027 3.941 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.237 6.017 6.158 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.405 5.630 4.911 1.00 0.00 H new ATOM 0 HG SER A 5 -2.601 4.226 6.762 1.00 0.00 H new ATOM 87 N GLY A 6 0.082 5.701 2.224 1.00 0.00 N ATOM 88 CA GLY A 6 0.221 6.705 1.136 1.00 0.00 C ATOM 89 C GLY A 6 1.472 6.390 0.311 1.00 0.00 C ATOM 90 O GLY A 6 1.753 7.038 -0.678 1.00 0.00 O ATOM 0 H GLY A 6 0.300 4.742 1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.662 6.691 0.498 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.293 7.707 1.558 1.00 0.00 H new ATOM 94 N GLU A 7 2.228 5.396 0.707 1.00 0.00 N ATOM 95 CA GLU A 7 3.458 5.044 -0.064 1.00 0.00 C ATOM 96 C GLU A 7 3.099 4.148 -1.248 1.00 0.00 C ATOM 97 O GLU A 7 1.960 3.803 -1.453 1.00 0.00 O ATOM 98 CB GLU A 7 4.353 4.296 0.923 1.00 0.00 C ATOM 99 CG GLU A 7 4.966 5.289 1.912 1.00 0.00 C ATOM 100 CD GLU A 7 6.319 5.768 1.383 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.993 4.983 0.737 1.00 0.00 O ATOM 102 OE2 GLU A 7 6.659 6.914 1.631 1.00 0.00 O ATOM 0 H GLU A 7 2.047 4.816 1.527 1.00 0.00 H new ATOM 0 HA GLU A 7 3.954 5.926 -0.470 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.773 3.545 1.459 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.141 3.767 0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.297 6.138 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.091 4.817 2.887 1.00 0.00 H new ATOM 109 N MET A 8 4.066 3.768 -2.028 1.00 0.00 N ATOM 110 CA MET A 8 3.771 2.890 -3.201 1.00 0.00 C ATOM 111 C MET A 8 3.328 1.506 -2.717 1.00 0.00 C ATOM 112 O MET A 8 4.091 0.779 -2.112 1.00 0.00 O ATOM 113 CB MET A 8 5.088 2.799 -3.972 1.00 0.00 C ATOM 114 CG MET A 8 5.271 4.061 -4.817 1.00 0.00 C ATOM 115 SD MET A 8 7.018 4.535 -4.824 1.00 0.00 S ATOM 116 CE MET A 8 6.985 5.534 -3.317 1.00 0.00 C ATOM 0 H MET A 8 5.046 4.023 -1.910 1.00 0.00 H new ATOM 0 HA MET A 8 2.967 3.282 -3.824 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.921 2.689 -3.278 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.087 1.917 -4.612 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.928 3.882 -5.836 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.665 4.872 -4.414 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.903 6.118 -3.247 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.128 6.207 -3.345 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.904 4.880 -2.449 1.00 0.00 H new ATOM 126 N CYS A 9 2.097 1.137 -2.967 1.00 0.00 N ATOM 127 CA CYS A 9 1.618 -0.199 -2.499 1.00 0.00 C ATOM 128 C CYS A 9 1.222 -1.092 -3.669 1.00 0.00 C ATOM 129 O CYS A 9 1.424 -0.769 -4.823 1.00 0.00 O ATOM 130 CB CYS A 9 0.396 0.097 -1.638 1.00 0.00 C ATOM 131 SG CYS A 9 -0.943 0.706 -2.691 1.00 0.00 S ATOM 0 H CYS A 9 1.409 1.697 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 9 2.400 -0.729 -1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.080 -0.804 -1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.643 0.839 -0.878 1.00 0.00 H new ATOM 136 N ASN A 10 0.654 -2.219 -3.359 1.00 0.00 N ATOM 137 CA ASN A 10 0.221 -3.171 -4.425 1.00 0.00 C ATOM 138 C ASN A 10 -1.163 -3.738 -4.082 1.00 0.00 C ATOM 139 O ASN A 10 -1.397 -4.218 -2.990 1.00 0.00 O ATOM 140 CB ASN A 10 1.287 -4.271 -4.421 1.00 0.00 C ATOM 141 CG ASN A 10 1.019 -5.269 -5.553 1.00 0.00 C ATOM 142 OD1 ASN A 10 1.414 -6.415 -5.470 1.00 0.00 O ATOM 143 ND2 ASN A 10 0.366 -4.883 -6.617 1.00 0.00 N ATOM 0 H ASN A 10 0.467 -2.528 -2.405 1.00 0.00 H new ATOM 0 HA ASN A 10 0.134 -2.702 -5.405 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.276 -3.830 -4.542 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.283 -4.788 -3.461 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.189 -5.543 -7.374 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.033 -3.922 -6.690 1.00 0.00 H new ATOM 150 N LEU A 11 -2.085 -3.670 -5.002 1.00 0.00 N ATOM 151 CA LEU A 11 -3.463 -4.184 -4.735 1.00 0.00 C ATOM 152 C LEU A 11 -3.430 -5.535 -4.010 1.00 0.00 C ATOM 153 O LEU A 11 -4.195 -5.776 -3.098 1.00 0.00 O ATOM 154 CB LEU A 11 -4.096 -4.342 -6.115 1.00 0.00 C ATOM 155 CG LEU A 11 -5.391 -3.532 -6.179 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.939 -3.560 -7.608 1.00 0.00 C ATOM 157 CD2 LEU A 11 -6.421 -4.143 -5.226 1.00 0.00 C ATOM 0 H LEU A 11 -1.945 -3.279 -5.933 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.022 -3.506 -4.090 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.404 -4.002 -6.885 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.302 -5.394 -6.314 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.191 -2.501 -5.886 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.862 -2.983 -7.655 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.205 -3.127 -8.288 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.140 -4.591 -7.900 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.345 -3.566 -5.271 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.622 -5.173 -5.519 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.031 -4.125 -4.208 1.00 0.00 H new ATOM 169 N LEU A 12 -2.570 -6.427 -4.417 1.00 0.00 N ATOM 170 CA LEU A 12 -2.522 -7.762 -3.753 1.00 0.00 C ATOM 171 C LEU A 12 -1.318 -7.852 -2.813 1.00 0.00 C ATOM 172 O LEU A 12 -1.445 -8.220 -1.663 1.00 0.00 O ATOM 173 CB LEU A 12 -2.381 -8.760 -4.905 1.00 0.00 C ATOM 174 CG LEU A 12 -3.413 -9.884 -4.765 1.00 0.00 C ATOM 175 CD1 LEU A 12 -4.797 -9.297 -4.479 1.00 0.00 C ATOM 176 CD2 LEU A 12 -3.462 -10.683 -6.070 1.00 0.00 C ATOM 0 H LEU A 12 -1.902 -6.292 -5.176 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.406 -7.954 -3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.518 -8.248 -5.857 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.375 -9.179 -4.911 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.126 -10.534 -3.938 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.522 -10.105 -4.382 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.765 -8.725 -3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.091 -8.643 -5.300 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.194 -11.485 -5.978 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.747 -10.024 -6.890 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.480 -11.110 -6.272 1.00 0.00 H new ATOM 188 N ASP A 13 -0.154 -7.524 -3.292 1.00 0.00 N ATOM 189 CA ASP A 13 1.055 -7.598 -2.424 1.00 0.00 C ATOM 190 C ASP A 13 1.272 -6.271 -1.687 1.00 0.00 C ATOM 191 O ASP A 13 2.373 -5.761 -1.626 1.00 0.00 O ATOM 192 CB ASP A 13 2.210 -7.869 -3.388 1.00 0.00 C ATOM 193 CG ASP A 13 3.328 -8.613 -2.655 1.00 0.00 C ATOM 194 OD1 ASP A 13 3.098 -9.742 -2.255 1.00 0.00 O ATOM 195 OD2 ASP A 13 4.396 -8.041 -2.509 1.00 0.00 O ATOM 0 H ASP A 13 0.015 -7.208 -4.247 1.00 0.00 H new ATOM 0 HA ASP A 13 0.965 -8.369 -1.659 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.860 -8.461 -4.234 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.588 -6.930 -3.791 1.00 0.00 H new ATOM 200 N GLN A 14 0.234 -5.706 -1.130 1.00 0.00 N ATOM 201 CA GLN A 14 0.394 -4.413 -0.402 1.00 0.00 C ATOM 202 C GLN A 14 0.875 -4.667 1.032 1.00 0.00 C ATOM 203 O GLN A 14 0.716 -5.743 1.574 1.00 0.00 O ATOM 204 CB GLN A 14 -1.005 -3.769 -0.435 1.00 0.00 C ATOM 205 CG GLN A 14 -1.343 -3.123 0.918 1.00 0.00 C ATOM 206 CD GLN A 14 -1.760 -4.204 1.922 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.699 -5.468 1.587 1.00 0.00 O flip ATOM 208 NE2 GLN A 14 -2.148 -3.895 3.031 1.00 0.00 N flip ATOM 0 H GLN A 14 -0.714 -6.082 -1.147 1.00 0.00 H new ATOM 0 HA GLN A 14 1.140 -3.760 -0.855 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.045 -3.016 -1.222 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.752 -4.525 -0.679 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.479 -2.577 1.296 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.148 -2.399 0.794 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.198 -2.912 3.298 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.424 -4.619 3.695 1.00 0.00 H new ATOM 217 N ASN A 15 1.456 -3.676 1.648 1.00 0.00 N ATOM 218 CA ASN A 15 1.942 -3.841 3.045 1.00 0.00 C ATOM 219 C ASN A 15 1.723 -2.549 3.832 1.00 0.00 C ATOM 220 O ASN A 15 2.615 -2.057 4.492 1.00 0.00 O ATOM 221 CB ASN A 15 3.437 -4.141 2.918 1.00 0.00 C ATOM 222 CG ASN A 15 3.635 -5.390 2.059 1.00 0.00 C ATOM 223 OD1 ASN A 15 3.597 -6.497 2.559 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.847 -5.258 0.779 1.00 0.00 N ATOM 0 H ASN A 15 1.616 -2.754 1.241 1.00 0.00 H new ATOM 0 HA ASN A 15 1.413 -4.634 3.574 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.952 -3.292 2.469 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.874 -4.293 3.905 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.981 -6.084 0.196 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.879 -4.328 0.361 1.00 0.00 H new ATOM 231 N CYS A 16 0.543 -1.993 3.771 1.00 0.00 N ATOM 232 CA CYS A 16 0.288 -0.734 4.526 1.00 0.00 C ATOM 233 C CYS A 16 0.367 -1.019 6.025 1.00 0.00 C ATOM 234 O CYS A 16 0.277 -2.149 6.458 1.00 0.00 O ATOM 235 CB CYS A 16 -1.123 -0.285 4.144 1.00 0.00 C ATOM 236 SG CYS A 16 -1.362 -0.420 2.352 1.00 0.00 S ATOM 0 H CYS A 16 -0.248 -2.352 3.236 1.00 0.00 H new ATOM 0 HA CYS A 16 1.020 0.038 4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.860 -0.898 4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.283 0.745 4.463 1.00 0.00 H new ATOM 241 N CYS A 17 0.554 -0.005 6.816 1.00 0.00 N ATOM 242 CA CYS A 17 0.663 -0.217 8.283 1.00 0.00 C ATOM 243 C CYS A 17 -0.684 -0.618 8.889 1.00 0.00 C ATOM 244 O CYS A 17 -0.754 -1.507 9.715 1.00 0.00 O ATOM 245 CB CYS A 17 1.138 1.124 8.839 1.00 0.00 C ATOM 246 SG CYS A 17 2.405 0.838 10.100 1.00 0.00 S ATOM 0 H CYS A 17 0.636 0.965 6.510 1.00 0.00 H new ATOM 0 HA CYS A 17 1.350 -1.028 8.526 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.541 1.741 8.036 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.298 1.670 9.269 1.00 0.00 H new ATOM 251 N ASP A 18 -1.753 0.017 8.502 1.00 0.00 N ATOM 252 CA ASP A 18 -3.073 -0.362 9.090 1.00 0.00 C ATOM 253 C ASP A 18 -4.241 0.106 8.218 1.00 0.00 C ATOM 254 O ASP A 18 -5.079 0.870 8.655 1.00 0.00 O ATOM 255 CB ASP A 18 -3.111 0.340 10.447 1.00 0.00 C ATOM 256 CG ASP A 18 -3.239 -0.702 11.559 1.00 0.00 C ATOM 257 OD1 ASP A 18 -3.011 -1.868 11.281 1.00 0.00 O ATOM 258 OD2 ASP A 18 -3.564 -0.316 12.670 1.00 0.00 O ATOM 0 H ASP A 18 -1.775 0.771 7.815 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.175 -1.444 9.170 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.205 0.929 10.589 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.951 1.033 10.486 1.00 0.00 H new ATOM 263 N GLY A 19 -4.322 -0.347 6.997 1.00 0.00 N ATOM 264 CA GLY A 19 -5.452 0.074 6.132 1.00 0.00 C ATOM 265 C GLY A 19 -5.514 -0.827 4.902 1.00 0.00 C ATOM 266 O GLY A 19 -5.789 -2.006 4.989 1.00 0.00 O ATOM 0 H GLY A 19 -3.656 -0.988 6.565 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.389 0.016 6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.324 1.113 5.829 1.00 0.00 H new ATOM 270 N TYR A 20 -5.263 -0.271 3.756 1.00 0.00 N ATOM 271 CA TYR A 20 -5.306 -1.069 2.502 1.00 0.00 C ATOM 272 C TYR A 20 -4.546 -0.357 1.388 1.00 0.00 C ATOM 273 O TYR A 20 -4.098 0.761 1.539 1.00 0.00 O ATOM 274 CB TYR A 20 -6.785 -1.149 2.144 1.00 0.00 C ATOM 275 CG TYR A 20 -7.329 -2.510 2.502 1.00 0.00 C ATOM 276 CD1 TYR A 20 -7.154 -3.584 1.620 1.00 0.00 C ATOM 277 CD2 TYR A 20 -8.017 -2.698 3.705 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.665 -4.846 1.943 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.529 -3.960 4.028 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.353 -5.034 3.148 1.00 0.00 C ATOM 281 OH TYR A 20 -8.860 -6.279 3.467 1.00 0.00 O ATOM 0 H TYR A 20 -5.027 0.713 3.631 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.849 -2.050 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.339 -0.375 2.676 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.920 -0.963 1.079 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.624 -3.438 0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.153 -1.870 4.385 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.529 -5.674 1.263 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.060 -4.105 4.957 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.307 -6.237 4.338 1.00 0.00 H new ATOM 291 N CYS A 21 -4.426 -0.989 0.258 1.00 0.00 N ATOM 292 CA CYS A 21 -3.727 -0.342 -0.882 1.00 0.00 C ATOM 293 C CYS A 21 -4.743 -0.069 -1.994 1.00 0.00 C ATOM 294 O CYS A 21 -5.325 -0.977 -2.552 1.00 0.00 O ATOM 295 CB CYS A 21 -2.675 -1.356 -1.339 1.00 0.00 C ATOM 296 SG CYS A 21 -2.096 -0.923 -2.998 1.00 0.00 S ATOM 0 H CYS A 21 -4.782 -1.927 0.074 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.265 0.609 -0.616 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.837 -1.366 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.100 -2.360 -1.341 1.00 0.00 H new ATOM 301 N ILE A 22 -4.970 1.175 -2.315 1.00 0.00 N ATOM 302 CA ILE A 22 -5.961 1.494 -3.384 1.00 0.00 C ATOM 303 C ILE A 22 -5.260 2.141 -4.578 1.00 0.00 C ATOM 304 O ILE A 22 -4.553 3.120 -4.444 1.00 0.00 O ATOM 305 CB ILE A 22 -6.995 2.458 -2.769 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.461 3.103 -1.481 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.272 1.678 -2.446 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.490 2.080 -0.340 1.00 0.00 C ATOM 0 H ILE A 22 -4.515 1.981 -1.887 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.451 0.590 -3.746 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.199 3.250 -3.490 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.443 3.460 -1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.066 3.971 -1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.010 2.352 -2.010 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.674 1.243 -3.361 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.043 0.883 -1.736 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.111 2.541 0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.514 1.745 -0.178 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.866 1.226 -0.601 1.00 0.00 H new ATOM 320 N VAL A 23 -5.455 1.589 -5.744 1.00 0.00 N ATOM 321 CA VAL A 23 -4.809 2.144 -6.970 1.00 0.00 C ATOM 322 C VAL A 23 -3.300 1.860 -6.941 1.00 0.00 C ATOM 323 O VAL A 23 -2.828 0.934 -7.570 1.00 0.00 O ATOM 324 CB VAL A 23 -5.104 3.654 -6.967 1.00 0.00 C ATOM 325 CG1 VAL A 23 -5.067 4.181 -8.403 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.493 3.914 -6.374 1.00 0.00 C ATOM 0 H VAL A 23 -6.040 0.769 -5.902 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.196 1.685 -7.880 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.352 4.163 -6.364 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.276 5.251 -8.403 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -4.080 4.004 -8.830 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.819 3.664 -9.000 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.694 4.985 -6.375 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.246 3.402 -6.973 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.528 3.540 -5.351 1.00 0.00 H new ATOM 336 N LEU A 24 -2.542 2.637 -6.214 1.00 0.00 N ATOM 337 CA LEU A 24 -1.068 2.403 -6.145 1.00 0.00 C ATOM 338 C LEU A 24 -0.493 3.076 -4.899 1.00 0.00 C ATOM 339 O LEU A 24 0.686 3.361 -4.826 1.00 0.00 O ATOM 340 CB LEU A 24 -0.502 3.047 -7.416 1.00 0.00 C ATOM 341 CG LEU A 24 -0.291 1.978 -8.492 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.345 2.615 -9.731 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.636 0.886 -7.951 1.00 0.00 C ATOM 0 H LEU A 24 -2.880 3.426 -5.663 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.817 1.344 -6.083 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.186 3.813 -7.781 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.443 3.543 -7.193 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.253 1.541 -8.761 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.495 1.853 -10.496 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.313 3.393 -10.118 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.306 3.053 -9.462 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.787 0.125 -8.716 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.597 1.325 -7.682 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.185 0.430 -7.069 1.00 0.00 H new ATOM 355 N VAL A 25 -1.314 3.337 -3.918 1.00 0.00 N ATOM 356 CA VAL A 25 -0.803 3.995 -2.690 1.00 0.00 C ATOM 357 C VAL A 25 -1.486 3.427 -1.439 1.00 0.00 C ATOM 358 O VAL A 25 -2.687 3.245 -1.398 1.00 0.00 O ATOM 359 CB VAL A 25 -1.138 5.482 -2.854 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.014 6.186 -3.572 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.426 5.656 -3.671 1.00 0.00 C ATOM 0 H VAL A 25 -2.311 3.123 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 25 0.267 3.829 -2.564 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.285 5.919 -1.866 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.223 7.244 -3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.927 6.081 -2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.160 5.736 -4.554 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.649 6.718 -3.778 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.294 5.212 -4.658 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.251 5.162 -3.159 1.00 0.00 H new ATOM 371 N CYS A 26 -0.719 3.153 -0.420 1.00 0.00 N ATOM 372 CA CYS A 26 -1.292 2.602 0.842 1.00 0.00 C ATOM 373 C CYS A 26 -2.140 3.664 1.549 1.00 0.00 C ATOM 374 O CYS A 26 -1.971 4.846 1.333 1.00 0.00 O ATOM 375 CB CYS A 26 -0.077 2.242 1.698 1.00 0.00 C ATOM 376 SG CYS A 26 0.268 0.471 1.557 1.00 0.00 S ATOM 0 H CYS A 26 0.292 3.289 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.940 1.745 0.660 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.790 2.818 1.375 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.264 2.504 2.739 1.00 0.00 H new ATOM 381 N THR A 27 -3.039 3.252 2.400 1.00 0.00 N ATOM 382 CA THR A 27 -3.885 4.242 3.132 1.00 0.00 C ATOM 383 C THR A 27 -4.224 3.718 4.531 1.00 0.00 C ATOM 384 O THR A 27 -4.245 2.510 4.699 1.00 0.00 O ATOM 385 CB THR A 27 -5.158 4.389 2.297 1.00 0.00 C ATOM 386 OG1 THR A 27 -5.890 5.518 2.754 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.014 3.129 2.445 1.00 0.00 C ATOM 388 OXT THR A 27 -4.457 4.534 5.406 1.00 0.00 O ATOM 0 H THR A 27 -3.226 2.274 2.621 1.00 0.00 H new ATOM 0 HA THR A 27 -3.373 5.196 3.261 1.00 0.00 H new ATOM 0 HB THR A 27 -4.895 4.525 1.248 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.706 5.617 2.220 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.921 3.234 1.850 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.450 2.263 2.098 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.281 2.992 3.493 1.00 0.00 H new TER 396 THR A 27