USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 5 SER OG : rot 46:sc= 1.03 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.404 X(o=-0.4,f=0) USER MOD Single : A 14 GLN : amide:sc= -4.93! C(o=-4.9!,f=-4.9!) USER MOD Single : A 15 ASN : amide:sc= -1.88 X(o=-1.9,f=-1.6) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -54:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 7.144 -4.547 10.039 1.00 0.00 N ATOM 2 CA TRP A 1 7.025 -4.538 8.553 1.00 0.00 C ATOM 3 C TRP A 1 5.720 -3.854 8.129 1.00 0.00 C ATOM 4 O TRP A 1 4.639 -4.337 8.399 1.00 0.00 O ATOM 5 CB TRP A 1 7.015 -6.014 8.148 1.00 0.00 C ATOM 6 CG TRP A 1 6.798 -6.127 6.673 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.714 -6.687 6.087 1.00 0.00 C ATOM 8 CD2 TRP A 1 7.664 -5.682 5.589 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.860 -6.613 4.714 1.00 0.00 N ATOM 10 CE2 TRP A 1 7.044 -6.001 4.357 1.00 0.00 C ATOM 11 CE3 TRP A 1 8.914 -5.038 5.555 1.00 0.00 C ATOM 12 CZ2 TRP A 1 7.643 -5.692 3.135 1.00 0.00 C ATOM 13 CZ3 TRP A 1 9.519 -4.726 4.326 1.00 0.00 C ATOM 14 CH2 TRP A 1 8.884 -5.052 3.119 1.00 0.00 C ATOM 0 H1 TRP A 1 8.032 -5.013 10.313 1.00 0.00 H new ATOM 0 H2 TRP A 1 7.142 -3.569 10.393 1.00 0.00 H new ATOM 0 H3 TRP A 1 6.340 -5.065 10.448 1.00 0.00 H new ATOM 0 HA TRP A 1 7.838 -3.990 8.077 1.00 0.00 H new ATOM 0 HB2 TRP A 1 7.959 -6.484 8.424 1.00 0.00 H new ATOM 0 HB3 TRP A 1 6.227 -6.543 8.684 1.00 0.00 H new ATOM 0 HD1 TRP A 1 4.873 -7.121 6.607 1.00 0.00 H new ATOM 0 HE1 TRP A 1 5.176 -6.968 4.046 1.00 0.00 H new ATOM 0 HE3 TRP A 1 9.411 -4.782 6.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.150 -5.946 2.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 10.479 -4.232 4.311 1.00 0.00 H new ATOM 0 HH2 TRP A 1 9.354 -4.808 2.178 1.00 0.00 H new ATOM 27 N CYS A 2 5.813 -2.732 7.469 1.00 0.00 N ATOM 28 CA CYS A 2 4.578 -2.021 7.032 1.00 0.00 C ATOM 29 C CYS A 2 4.939 -0.803 6.173 1.00 0.00 C ATOM 30 O CYS A 2 6.086 -0.410 6.090 1.00 0.00 O ATOM 31 CB CYS A 2 3.870 -1.632 8.335 1.00 0.00 C ATOM 32 SG CYS A 2 4.309 0.046 8.869 1.00 0.00 S ATOM 0 H CYS A 2 6.690 -2.277 7.214 1.00 0.00 H new ATOM 0 HA CYS A 2 3.931 -2.635 6.405 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.791 -1.698 8.195 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.134 -2.343 9.118 1.00 0.00 H new ATOM 37 N LYS A 3 3.974 -0.208 5.526 1.00 0.00 N ATOM 38 CA LYS A 3 4.273 0.971 4.672 1.00 0.00 C ATOM 39 C LYS A 3 3.478 2.185 5.145 1.00 0.00 C ATOM 40 O LYS A 3 2.340 2.071 5.556 1.00 0.00 O ATOM 41 CB LYS A 3 3.826 0.558 3.271 1.00 0.00 C ATOM 42 CG LYS A 3 4.950 -0.207 2.572 1.00 0.00 C ATOM 43 CD LYS A 3 4.353 -1.360 1.764 1.00 0.00 C ATOM 44 CE LYS A 3 5.452 -2.028 0.934 1.00 0.00 C ATOM 45 NZ LYS A 3 4.980 -1.930 -0.475 1.00 0.00 N ATOM 0 H LYS A 3 2.994 -0.489 5.553 1.00 0.00 H new ATOM 0 HA LYS A 3 5.326 1.249 4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.934 -0.065 3.333 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.559 1.441 2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.507 0.462 1.916 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.656 -0.591 3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.896 -2.088 2.434 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.564 -0.989 1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.409 -1.523 1.066 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.596 -3.067 1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.681 -2.367 -1.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.070 -2.425 -0.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.859 -0.930 -0.732 1.00 0.00 H new ATOM 59 N GLN A 4 4.058 3.350 5.073 1.00 0.00 N ATOM 60 CA GLN A 4 3.321 4.565 5.498 1.00 0.00 C ATOM 61 C GLN A 4 2.031 4.666 4.695 1.00 0.00 C ATOM 62 O GLN A 4 2.033 4.493 3.496 1.00 0.00 O ATOM 63 CB GLN A 4 4.251 5.720 5.147 1.00 0.00 C ATOM 64 CG GLN A 4 3.723 7.012 5.772 1.00 0.00 C ATOM 65 CD GLN A 4 4.675 8.164 5.446 1.00 0.00 C ATOM 66 OE1 GLN A 4 5.486 8.059 4.548 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.610 9.265 6.143 1.00 0.00 N ATOM 0 H GLN A 4 5.008 3.510 4.739 1.00 0.00 H new ATOM 0 HA GLN A 4 3.058 4.560 6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.258 5.513 5.511 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.319 5.829 4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.726 7.232 5.391 1.00 0.00 H new ATOM 0 HG3 GLN A 4 3.633 6.895 6.852 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.928 9.352 6.897 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.241 10.039 5.934 1.00 0.00 H new ATOM 76 N SER A 5 0.927 4.935 5.325 1.00 0.00 N ATOM 77 CA SER A 5 -0.333 5.032 4.545 1.00 0.00 C ATOM 78 C SER A 5 -0.224 6.175 3.537 1.00 0.00 C ATOM 79 O SER A 5 -0.439 7.328 3.855 1.00 0.00 O ATOM 80 CB SER A 5 -1.433 5.301 5.571 1.00 0.00 C ATOM 81 OG SER A 5 -1.320 6.637 6.042 1.00 0.00 O ATOM 0 H SER A 5 0.841 5.090 6.330 1.00 0.00 H new ATOM 0 HA SER A 5 -0.544 4.125 3.978 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.413 5.144 5.120 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.349 4.602 6.403 1.00 0.00 H new ATOM 0 HG SER A 5 -1.195 7.242 5.282 1.00 0.00 H new ATOM 87 N GLY A 6 0.115 5.853 2.321 1.00 0.00 N ATOM 88 CA GLY A 6 0.252 6.900 1.272 1.00 0.00 C ATOM 89 C GLY A 6 1.463 6.583 0.389 1.00 0.00 C ATOM 90 O GLY A 6 1.727 7.259 -0.585 1.00 0.00 O ATOM 0 H GLY A 6 0.305 4.901 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.653 6.943 0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.372 7.880 1.734 1.00 0.00 H new ATOM 94 N GLU A 7 2.203 5.556 0.721 1.00 0.00 N ATOM 95 CA GLU A 7 3.396 5.196 -0.103 1.00 0.00 C ATOM 96 C GLU A 7 2.979 4.330 -1.290 1.00 0.00 C ATOM 97 O GLU A 7 1.825 4.012 -1.465 1.00 0.00 O ATOM 98 CB GLU A 7 4.302 4.408 0.840 1.00 0.00 C ATOM 99 CG GLU A 7 4.919 5.358 1.868 1.00 0.00 C ATOM 100 CD GLU A 7 6.140 6.048 1.256 1.00 0.00 C ATOM 101 OE1 GLU A 7 5.947 6.930 0.437 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.246 5.681 1.618 1.00 0.00 O ATOM 0 H GLU A 7 2.033 4.952 1.525 1.00 0.00 H new ATOM 0 HA GLU A 7 3.895 6.075 -0.512 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.730 3.630 1.346 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.088 3.908 0.273 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.185 6.102 2.178 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.210 4.805 2.761 1.00 0.00 H new ATOM 109 N MET A 8 3.913 3.945 -2.109 1.00 0.00 N ATOM 110 CA MET A 8 3.566 3.095 -3.286 1.00 0.00 C ATOM 111 C MET A 8 3.255 1.667 -2.830 1.00 0.00 C ATOM 112 O MET A 8 4.107 0.976 -2.307 1.00 0.00 O ATOM 113 CB MET A 8 4.811 3.116 -4.173 1.00 0.00 C ATOM 114 CG MET A 8 4.389 3.159 -5.643 1.00 0.00 C ATOM 115 SD MET A 8 5.853 3.016 -6.697 1.00 0.00 S ATOM 116 CE MET A 8 5.734 1.239 -7.012 1.00 0.00 C ATOM 0 H MET A 8 4.901 4.180 -2.018 1.00 0.00 H new ATOM 0 HA MET A 8 2.685 3.460 -3.814 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.426 3.984 -3.935 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.420 2.232 -3.984 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.694 2.347 -5.856 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.865 4.091 -5.855 1.00 0.00 H new ATOM 0 HE1 MET A 8 6.557 0.928 -7.656 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.788 0.698 -6.067 1.00 0.00 H new ATOM 0 HE3 MET A 8 4.786 1.019 -7.503 1.00 0.00 H new ATOM 126 N CYS A 9 2.043 1.217 -3.015 1.00 0.00 N ATOM 127 CA CYS A 9 1.689 -0.168 -2.580 1.00 0.00 C ATOM 128 C CYS A 9 1.284 -1.027 -3.772 1.00 0.00 C ATOM 129 O CYS A 9 1.419 -0.639 -4.915 1.00 0.00 O ATOM 130 CB CYS A 9 0.502 0.003 -1.640 1.00 0.00 C ATOM 131 SG CYS A 9 -0.869 0.746 -2.553 1.00 0.00 S ATOM 0 H CYS A 9 1.284 1.745 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 9 2.534 -0.665 -2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.203 -0.962 -1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.778 0.635 -0.796 1.00 0.00 H new ATOM 136 N ASN A 10 0.781 -2.195 -3.499 1.00 0.00 N ATOM 137 CA ASN A 10 0.350 -3.103 -4.599 1.00 0.00 C ATOM 138 C ASN A 10 -1.072 -3.604 -4.336 1.00 0.00 C ATOM 139 O ASN A 10 -1.574 -3.524 -3.233 1.00 0.00 O ATOM 140 CB ASN A 10 1.343 -4.267 -4.575 1.00 0.00 C ATOM 141 CG ASN A 10 2.369 -4.086 -5.695 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.480 -4.919 -6.572 1.00 0.00 O ATOM 143 ND2 ASN A 10 3.129 -3.025 -5.705 1.00 0.00 N ATOM 0 H ASN A 10 0.648 -2.564 -2.557 1.00 0.00 H new ATOM 0 HA ASN A 10 0.341 -2.602 -5.567 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.847 -4.309 -3.609 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.815 -5.212 -4.701 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.815 -2.896 -6.449 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.037 -2.325 -4.969 1.00 0.00 H new ATOM 150 N LEU A 11 -1.727 -4.119 -5.339 1.00 0.00 N ATOM 151 CA LEU A 11 -3.118 -4.619 -5.141 1.00 0.00 C ATOM 152 C LEU A 11 -3.101 -5.938 -4.366 1.00 0.00 C ATOM 153 O LEU A 11 -3.994 -6.226 -3.593 1.00 0.00 O ATOM 154 CB LEU A 11 -3.664 -4.832 -6.551 1.00 0.00 C ATOM 155 CG LEU A 11 -5.175 -4.597 -6.553 1.00 0.00 C ATOM 156 CD1 LEU A 11 -5.470 -3.167 -6.095 1.00 0.00 C ATOM 157 CD2 LEU A 11 -5.718 -4.802 -7.970 1.00 0.00 C ATOM 0 H LEU A 11 -1.361 -4.216 -6.286 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.730 -3.923 -4.567 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.178 -4.149 -7.248 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.442 -5.844 -6.890 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.655 -5.301 -5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.547 -2.999 -6.096 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.081 -3.020 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.992 -2.461 -6.775 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.795 -4.635 -7.975 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.239 -4.097 -8.649 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.507 -5.820 -8.297 1.00 0.00 H new ATOM 169 N LEU A 12 -2.095 -6.744 -4.567 1.00 0.00 N ATOM 170 CA LEU A 12 -2.025 -8.043 -3.841 1.00 0.00 C ATOM 171 C LEU A 12 -0.831 -8.051 -2.883 1.00 0.00 C ATOM 172 O LEU A 12 -0.872 -8.657 -1.830 1.00 0.00 O ATOM 173 CB LEU A 12 -1.846 -9.097 -4.934 1.00 0.00 C ATOM 174 CG LEU A 12 -3.158 -9.263 -5.702 1.00 0.00 C ATOM 175 CD1 LEU A 12 -2.859 -9.442 -7.191 1.00 0.00 C ATOM 176 CD2 LEU A 12 -3.899 -10.498 -5.181 1.00 0.00 C ATOM 0 H LEU A 12 -1.319 -6.559 -5.202 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.914 -8.228 -3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.049 -8.798 -5.615 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.548 -10.048 -4.492 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.777 -8.377 -5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.794 -9.560 -7.738 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.329 -8.565 -7.564 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.240 -10.328 -7.334 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.835 -10.618 -5.727 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.278 -11.382 -5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.112 -10.374 -4.119 1.00 0.00 H new ATOM 188 N ASP A 13 0.234 -7.385 -3.237 1.00 0.00 N ATOM 189 CA ASP A 13 1.425 -7.362 -2.344 1.00 0.00 C ATOM 190 C ASP A 13 1.449 -6.075 -1.513 1.00 0.00 C ATOM 191 O ASP A 13 2.499 -5.544 -1.211 1.00 0.00 O ATOM 192 CB ASP A 13 2.630 -7.414 -3.284 1.00 0.00 C ATOM 193 CG ASP A 13 2.862 -8.856 -3.743 1.00 0.00 C ATOM 194 OD1 ASP A 13 2.463 -9.757 -3.023 1.00 0.00 O ATOM 195 OD2 ASP A 13 3.434 -9.034 -4.805 1.00 0.00 O ATOM 0 H ASP A 13 0.330 -6.857 -4.104 1.00 0.00 H new ATOM 0 HA ASP A 13 1.421 -8.192 -1.638 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.459 -6.770 -4.147 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.517 -7.036 -2.776 1.00 0.00 H new ATOM 200 N GLN A 14 0.305 -5.574 -1.131 1.00 0.00 N ATOM 201 CA GLN A 14 0.280 -4.334 -0.310 1.00 0.00 C ATOM 202 C GLN A 14 0.544 -4.682 1.159 1.00 0.00 C ATOM 203 O GLN A 14 0.033 -5.654 1.680 1.00 0.00 O ATOM 204 CB GLN A 14 -1.129 -3.753 -0.525 1.00 0.00 C ATOM 205 CG GLN A 14 -1.715 -3.234 0.797 1.00 0.00 C ATOM 206 CD GLN A 14 -2.216 -4.418 1.626 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.944 -4.506 2.806 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.940 -5.341 1.051 1.00 0.00 N ATOM 0 H GLN A 14 -0.609 -5.969 -1.352 1.00 0.00 H new ATOM 0 HA GLN A 14 1.047 -3.613 -0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.085 -2.942 -1.252 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.783 -4.519 -0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.957 -2.681 1.352 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.533 -2.542 0.599 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.168 -5.266 0.060 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.277 -6.136 1.593 1.00 0.00 H new ATOM 217 N ASN A 15 1.335 -3.894 1.828 1.00 0.00 N ATOM 218 CA ASN A 15 1.628 -4.171 3.261 1.00 0.00 C ATOM 219 C ASN A 15 1.487 -2.884 4.072 1.00 0.00 C ATOM 220 O ASN A 15 2.275 -2.604 4.954 1.00 0.00 O ATOM 221 CB ASN A 15 3.076 -4.666 3.287 1.00 0.00 C ATOM 222 CG ASN A 15 3.292 -5.672 2.154 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.236 -5.558 1.397 1.00 0.00 O ATOM 224 ND2 ASN A 15 2.451 -6.658 2.006 1.00 0.00 N ATOM 0 H ASN A 15 1.793 -3.067 1.444 1.00 0.00 H new ATOM 0 HA ASN A 15 0.945 -4.903 3.692 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.761 -3.825 3.177 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.295 -5.132 4.248 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.585 -7.334 1.254 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.659 -6.753 2.642 1.00 0.00 H new ATOM 231 N CYS A 16 0.490 -2.094 3.778 1.00 0.00 N ATOM 232 CA CYS A 16 0.307 -0.823 4.533 1.00 0.00 C ATOM 233 C CYS A 16 0.446 -1.089 6.034 1.00 0.00 C ATOM 234 O CYS A 16 0.435 -2.220 6.479 1.00 0.00 O ATOM 235 CB CYS A 16 -1.108 -0.343 4.207 1.00 0.00 C ATOM 236 SG CYS A 16 -1.344 -0.259 2.410 1.00 0.00 S ATOM 0 H CYS A 16 -0.203 -2.273 3.051 1.00 0.00 H new ATOM 0 HA CYS A 16 1.052 -0.076 4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.840 -1.021 4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.278 0.639 4.650 1.00 0.00 H new ATOM 241 N CYS A 17 0.596 -0.057 6.811 1.00 0.00 N ATOM 242 CA CYS A 17 0.759 -0.238 8.281 1.00 0.00 C ATOM 243 C CYS A 17 -0.594 -0.408 8.982 1.00 0.00 C ATOM 244 O CYS A 17 -0.701 -1.122 9.959 1.00 0.00 O ATOM 245 CB CYS A 17 1.454 1.039 8.754 1.00 0.00 C ATOM 246 SG CYS A 17 2.723 0.627 9.979 1.00 0.00 S ATOM 0 H CYS A 17 0.613 0.911 6.491 1.00 0.00 H new ATOM 0 HA CYS A 17 1.330 -1.137 8.515 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.907 1.553 7.906 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.724 1.722 9.188 1.00 0.00 H new ATOM 251 N ASP A 18 -1.621 0.243 8.516 1.00 0.00 N ATOM 252 CA ASP A 18 -2.939 0.096 9.202 1.00 0.00 C ATOM 253 C ASP A 18 -4.106 0.503 8.293 1.00 0.00 C ATOM 254 O ASP A 18 -5.024 1.171 8.724 1.00 0.00 O ATOM 255 CB ASP A 18 -2.856 1.028 10.413 1.00 0.00 C ATOM 256 CG ASP A 18 -2.226 2.360 9.996 1.00 0.00 C ATOM 257 OD1 ASP A 18 -2.876 3.103 9.280 1.00 0.00 O ATOM 258 OD2 ASP A 18 -1.103 2.614 10.402 1.00 0.00 O ATOM 0 H ASP A 18 -1.610 0.861 7.704 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.127 -0.941 9.480 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.852 1.198 10.822 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.262 0.565 11.201 1.00 0.00 H new ATOM 263 N GLY A 19 -4.097 0.101 7.051 1.00 0.00 N ATOM 264 CA GLY A 19 -5.223 0.469 6.156 1.00 0.00 C ATOM 265 C GLY A 19 -5.288 -0.517 4.989 1.00 0.00 C ATOM 266 O GLY A 19 -5.504 -1.699 5.166 1.00 0.00 O ATOM 0 H GLY A 19 -3.363 -0.462 6.623 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.162 0.456 6.710 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.088 1.484 5.782 1.00 0.00 H new ATOM 270 N TYR A 20 -5.099 -0.030 3.799 1.00 0.00 N ATOM 271 CA TYR A 20 -5.143 -0.909 2.600 1.00 0.00 C ATOM 272 C TYR A 20 -4.448 -0.235 1.428 1.00 0.00 C ATOM 273 O TYR A 20 -3.945 0.859 1.534 1.00 0.00 O ATOM 274 CB TYR A 20 -6.620 -1.090 2.289 1.00 0.00 C ATOM 275 CG TYR A 20 -7.065 -2.446 2.773 1.00 0.00 C ATOM 276 CD1 TYR A 20 -6.819 -3.581 1.990 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.721 -2.571 4.001 1.00 0.00 C ATOM 278 CE1 TYR A 20 -7.230 -4.839 2.437 1.00 0.00 C ATOM 279 CE2 TYR A 20 -8.132 -3.831 4.449 1.00 0.00 C ATOM 280 CZ TYR A 20 -7.887 -4.967 3.666 1.00 0.00 C ATOM 281 OH TYR A 20 -8.292 -6.211 4.106 1.00 0.00 O ATOM 0 H TYR A 20 -4.913 0.953 3.602 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.639 -1.860 2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.205 -0.308 2.773 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.792 -0.999 1.217 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.312 -3.484 1.041 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.911 -1.695 4.604 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.040 -5.714 1.833 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.638 -3.928 5.398 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.731 -6.123 4.978 1.00 0.00 H new ATOM 291 N CYS A 21 -4.426 -0.877 0.305 1.00 0.00 N ATOM 292 CA CYS A 21 -3.769 -0.261 -0.874 1.00 0.00 C ATOM 293 C CYS A 21 -4.795 -0.027 -1.985 1.00 0.00 C ATOM 294 O CYS A 21 -5.254 -0.956 -2.621 1.00 0.00 O ATOM 295 CB CYS A 21 -2.724 -1.281 -1.326 1.00 0.00 C ATOM 296 SG CYS A 21 -2.088 -0.810 -2.951 1.00 0.00 S ATOM 0 H CYS A 21 -4.832 -1.799 0.149 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.322 0.705 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.909 -1.327 -0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.167 -2.276 -1.371 1.00 0.00 H new ATOM 301 N ILE A 22 -5.145 1.202 -2.241 1.00 0.00 N ATOM 302 CA ILE A 22 -6.125 1.479 -3.330 1.00 0.00 C ATOM 303 C ILE A 22 -5.373 2.035 -4.536 1.00 0.00 C ATOM 304 O ILE A 22 -4.459 2.818 -4.390 1.00 0.00 O ATOM 305 CB ILE A 22 -7.123 2.508 -2.774 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.412 3.495 -1.829 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.246 1.774 -2.030 1.00 0.00 C ATOM 308 CD1 ILE A 22 -6.371 2.944 -0.400 1.00 0.00 C ATOM 0 H ILE A 22 -4.798 2.024 -1.747 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.655 0.582 -3.649 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.548 3.077 -3.601 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.397 3.678 -2.183 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.931 4.454 -1.840 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.956 2.501 -1.634 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.760 1.102 -2.718 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.822 1.197 -1.209 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.865 3.657 0.251 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.388 2.785 -0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.831 1.997 -0.390 1.00 0.00 H new ATOM 320 N VAL A 23 -5.725 1.613 -5.721 1.00 0.00 N ATOM 321 CA VAL A 23 -4.999 2.098 -6.933 1.00 0.00 C ATOM 322 C VAL A 23 -3.519 1.719 -6.816 1.00 0.00 C ATOM 323 O VAL A 23 -3.096 0.681 -7.286 1.00 0.00 O ATOM 324 CB VAL A 23 -5.184 3.618 -6.943 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.442 4.215 -8.140 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.675 3.944 -7.056 1.00 0.00 C ATOM 0 H VAL A 23 -6.482 0.955 -5.903 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.375 1.657 -7.856 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.784 4.040 -6.021 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.574 5.297 -8.147 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.380 3.979 -8.065 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.842 3.795 -9.063 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.811 5.025 -7.063 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.071 3.522 -7.980 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.206 3.517 -6.205 1.00 0.00 H new ATOM 336 N LEU A 24 -2.730 2.542 -6.181 1.00 0.00 N ATOM 337 CA LEU A 24 -1.283 2.218 -6.022 1.00 0.00 C ATOM 338 C LEU A 24 -0.701 2.991 -4.842 1.00 0.00 C ATOM 339 O LEU A 24 0.449 3.380 -4.846 1.00 0.00 O ATOM 340 CB LEU A 24 -0.627 2.648 -7.335 1.00 0.00 C ATOM 341 CG LEU A 24 -0.449 1.431 -8.245 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.356 1.831 -9.483 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.301 0.331 -7.489 1.00 0.00 C ATOM 0 H LEU A 24 -3.025 3.425 -5.765 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.115 1.160 -5.820 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.242 3.399 -7.831 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.340 3.110 -7.136 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.429 1.063 -8.549 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.482 0.964 -10.131 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.175 2.614 -10.025 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.335 2.201 -9.177 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.427 -0.535 -8.138 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.280 0.702 -7.184 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.269 0.043 -6.606 1.00 0.00 H new ATOM 355 N VAL A 25 -1.486 3.204 -3.822 1.00 0.00 N ATOM 356 CA VAL A 25 -0.970 3.942 -2.636 1.00 0.00 C ATOM 357 C VAL A 25 -1.573 3.366 -1.353 1.00 0.00 C ATOM 358 O VAL A 25 -2.735 3.010 -1.300 1.00 0.00 O ATOM 359 CB VAL A 25 -1.397 5.410 -2.803 1.00 0.00 C ATOM 360 CG1 VAL A 25 -0.218 6.319 -2.455 1.00 0.00 C ATOM 361 CG2 VAL A 25 -1.839 5.693 -4.246 1.00 0.00 C ATOM 0 H VAL A 25 -2.458 2.900 -3.759 1.00 0.00 H new ATOM 0 HA VAL A 25 0.114 3.854 -2.565 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.237 5.604 -2.136 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.515 7.361 -2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.086 6.142 -1.423 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.617 6.103 -3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.136 6.738 -4.337 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.012 5.490 -4.926 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.683 5.052 -4.500 1.00 0.00 H new ATOM 371 N CYS A 26 -0.785 3.273 -0.322 1.00 0.00 N ATOM 372 CA CYS A 26 -1.290 2.724 0.969 1.00 0.00 C ATOM 373 C CYS A 26 -2.147 3.766 1.692 1.00 0.00 C ATOM 374 O CYS A 26 -1.974 4.955 1.518 1.00 0.00 O ATOM 375 CB CYS A 26 -0.038 2.412 1.792 1.00 0.00 C ATOM 376 SG CYS A 26 0.327 0.638 1.710 1.00 0.00 S ATOM 0 H CYS A 26 0.195 3.555 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.913 1.842 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.809 2.984 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.189 2.714 2.828 1.00 0.00 H new ATOM 381 N THR A 27 -3.062 3.326 2.507 1.00 0.00 N ATOM 382 CA THR A 27 -3.928 4.286 3.253 1.00 0.00 C ATOM 383 C THR A 27 -4.253 3.731 4.643 1.00 0.00 C ATOM 384 O THR A 27 -5.387 3.879 5.068 1.00 0.00 O ATOM 385 CB THR A 27 -5.201 4.415 2.418 1.00 0.00 C ATOM 386 OG1 THR A 27 -6.022 5.437 2.966 1.00 0.00 O ATOM 387 CG2 THR A 27 -5.959 3.086 2.432 1.00 0.00 C ATOM 388 OXT THR A 27 -3.363 3.166 5.258 1.00 0.00 O ATOM 0 H THR A 27 -3.250 2.341 2.691 1.00 0.00 H new ATOM 0 HA THR A 27 -3.441 5.250 3.398 1.00 0.00 H new ATOM 0 HB THR A 27 -4.939 4.670 1.391 1.00 0.00 H new ATOM 0 HG1 THR A 27 -6.178 5.257 3.917 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.867 3.179 1.836 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.328 2.303 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.223 2.828 3.458 1.00 0.00 H new TER 396 THR A 27