USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 238 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 Set 1.1: A 26 CYS SG : rot -174:sc= -3.03! USER MOD Set 1.2: A 27 CYS SG : rot 39:sc= 0.135 USER MOD Single : A 1 ASN : amide:sc= 0.158 K(o=0.16,f=-4.4!) USER MOD Single : A 1 ASN N :NH3+ 170:sc= 0.361 (180deg=0.265) USER MOD Single : A 5 CYS SG : rot 37:sc= 1.35 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -21.364 2.669 6.282 1.00 0.00 N ATOM 2 CA ASN A 1 -20.670 1.726 5.370 1.00 0.00 C ATOM 3 C ASN A 1 -21.265 1.771 3.968 1.00 0.00 C ATOM 4 O ASN A 1 -21.442 0.736 3.326 1.00 0.00 O ATOM 5 CB ASN A 1 -20.743 0.300 5.921 1.00 0.00 C ATOM 6 CG ASN A 1 -19.912 0.124 7.175 1.00 0.00 C ATOM 7 OD1 ASN A 1 -19.716 1.069 7.938 1.00 0.00 O ATOM 8 ND2 ASN A 1 -19.407 -1.080 7.394 1.00 0.00 N ATOM 0 H1 ASN A 1 -21.055 2.497 7.260 1.00 0.00 H new ATOM 0 H2 ASN A 1 -21.132 3.646 6.013 1.00 0.00 H new ATOM 0 H3 ASN A 1 -22.392 2.526 6.213 1.00 0.00 H new ATOM 0 HA ASN A 1 -19.626 2.033 5.307 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -21.781 0.050 6.138 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -20.399 -0.399 5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -18.832 -1.250 8.220 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -19.593 -1.838 6.737 1.00 0.00 H new ATOM 17 N GLY A 2 -21.562 2.974 3.487 1.00 0.00 N ATOM 18 CA GLY A 2 -22.116 3.124 2.154 1.00 0.00 C ATOM 19 C GLY A 2 -21.091 2.828 1.080 1.00 0.00 C ATOM 20 O GLY A 2 -21.390 2.163 0.089 1.00 0.00 O ATOM 0 H GLY A 2 -21.429 3.848 3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -22.968 2.454 2.037 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -22.490 4.140 2.029 1.00 0.00 H new ATOM 24 N ALA A 3 -19.875 3.312 1.289 1.00 0.00 N ATOM 25 CA ALA A 3 -18.783 3.079 0.354 1.00 0.00 C ATOM 26 C ALA A 3 -18.222 1.676 0.527 1.00 0.00 C ATOM 27 O ALA A 3 -17.696 1.080 -0.414 1.00 0.00 O ATOM 28 CB ALA A 3 -17.685 4.110 0.561 1.00 0.00 C ATOM 0 H ALA A 3 -19.619 3.872 2.102 1.00 0.00 H new ATOM 0 HA ALA A 3 -19.171 3.175 -0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -16.875 3.925 -0.144 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -18.088 5.109 0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -17.304 4.036 1.580 1.00 0.00 H new ATOM 34 N ILE A 4 -18.343 1.151 1.738 1.00 0.00 N ATOM 35 CA ILE A 4 -17.848 -0.180 2.051 1.00 0.00 C ATOM 36 C ILE A 4 -18.858 -1.231 1.597 1.00 0.00 C ATOM 37 O ILE A 4 -19.751 -1.619 2.351 1.00 0.00 O ATOM 38 CB ILE A 4 -17.585 -0.336 3.567 1.00 0.00 C ATOM 39 CG1 ILE A 4 -16.768 0.853 4.094 1.00 0.00 C ATOM 40 CG2 ILE A 4 -16.857 -1.645 3.844 1.00 0.00 C ATOM 41 CD1 ILE A 4 -16.493 0.798 5.582 1.00 0.00 C ATOM 0 H ILE A 4 -18.783 1.631 2.523 1.00 0.00 H new ATOM 0 HA ILE A 4 -16.906 -0.323 1.521 1.00 0.00 H new ATOM 0 HB ILE A 4 -18.543 -0.354 4.086 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -15.818 0.894 3.560 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -17.301 1.776 3.867 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -16.678 -1.742 4.915 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -17.467 -2.480 3.501 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -15.904 -1.650 3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -15.912 1.672 5.877 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -17.437 0.790 6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -15.932 -0.107 5.815 1.00 0.00 H new ATOM 53 N CYS A 5 -18.722 -1.673 0.358 1.00 0.00 N ATOM 54 CA CYS A 5 -19.663 -2.621 -0.222 1.00 0.00 C ATOM 55 C CYS A 5 -18.996 -3.954 -0.554 1.00 0.00 C ATOM 56 O CYS A 5 -19.638 -4.869 -1.072 1.00 0.00 O ATOM 57 CB CYS A 5 -20.289 -2.016 -1.479 1.00 0.00 C ATOM 58 SG CYS A 5 -19.090 -1.290 -2.620 1.00 0.00 S ATOM 0 H CYS A 5 -17.968 -1.391 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 5 -20.439 -2.821 0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -20.850 -2.790 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -21.004 -1.249 -1.183 1.00 0.00 H new ATOM 0 HG CYS A 5 -18.012 -2.017 -2.637 1.00 0.00 H new ATOM 64 N TRP A 6 -17.714 -4.071 -0.245 1.00 0.00 N ATOM 65 CA TRP A 6 -16.970 -5.291 -0.542 1.00 0.00 C ATOM 66 C TRP A 6 -16.632 -6.038 0.743 1.00 0.00 C ATOM 67 O TRP A 6 -15.487 -6.443 0.959 1.00 0.00 O ATOM 68 CB TRP A 6 -15.684 -4.969 -1.307 1.00 0.00 C ATOM 69 CG TRP A 6 -15.907 -4.326 -2.644 1.00 0.00 C ATOM 70 CD1 TRP A 6 -16.111 -3.001 -2.892 1.00 0.00 C ATOM 71 CD2 TRP A 6 -15.934 -4.980 -3.918 1.00 0.00 C ATOM 72 NE1 TRP A 6 -16.269 -2.791 -4.238 1.00 0.00 N ATOM 73 CE2 TRP A 6 -16.165 -3.989 -4.891 1.00 0.00 C ATOM 74 CE3 TRP A 6 -15.786 -6.305 -4.331 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -16.250 -4.286 -6.250 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -15.871 -6.597 -5.679 1.00 0.00 C ATOM 77 CH2 TRP A 6 -16.102 -5.592 -6.623 1.00 0.00 C ATOM 0 H TRP A 6 -17.166 -3.341 0.210 1.00 0.00 H new ATOM 0 HA TRP A 6 -17.600 -5.925 -1.166 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -15.068 -4.308 -0.697 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -15.119 -5.890 -1.449 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -16.143 -2.229 -2.138 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -16.437 -1.888 -4.681 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -15.608 -7.089 -3.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -16.427 -3.512 -6.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -15.757 -7.619 -6.009 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -16.165 -5.853 -7.669 1.00 0.00 H new ATOM 88 N GLY A 7 -17.630 -6.213 1.595 1.00 0.00 N ATOM 89 CA GLY A 7 -17.418 -6.895 2.856 1.00 0.00 C ATOM 90 C GLY A 7 -16.928 -5.950 3.935 1.00 0.00 C ATOM 91 O GLY A 7 -16.982 -4.734 3.759 1.00 0.00 O ATOM 0 H GLY A 7 -18.586 -5.894 1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -18.349 -7.361 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.692 -7.696 2.718 1.00 0.00 H new ATOM 95 N PRO A 8 -16.459 -6.479 5.075 1.00 0.00 N ATOM 96 CA PRO A 8 -15.908 -5.661 6.159 1.00 0.00 C ATOM 97 C PRO A 8 -14.622 -4.951 5.741 1.00 0.00 C ATOM 98 O PRO A 8 -14.472 -3.741 5.938 1.00 0.00 O ATOM 99 CB PRO A 8 -15.628 -6.673 7.280 1.00 0.00 C ATOM 100 CG PRO A 8 -16.389 -7.898 6.908 1.00 0.00 C ATOM 101 CD PRO A 8 -16.447 -7.910 5.409 1.00 0.00 C ATOM 0 HA PRO A 8 -16.592 -4.867 6.458 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -14.562 -6.883 7.362 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -15.952 -6.288 8.247 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -15.896 -8.793 7.286 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -17.391 -7.880 7.337 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -15.587 -8.420 4.975 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -17.338 -8.419 5.042 1.00 0.00 H new ATOM 109 N CYS A 9 -13.705 -5.709 5.160 1.00 0.00 N ATOM 110 CA CYS A 9 -12.462 -5.157 4.658 1.00 0.00 C ATOM 111 C CYS A 9 -12.369 -5.413 3.157 1.00 0.00 C ATOM 112 O CYS A 9 -11.949 -6.487 2.725 1.00 0.00 O ATOM 113 CB CYS A 9 -11.268 -5.778 5.388 1.00 0.00 C ATOM 114 SG CYS A 9 -9.682 -4.991 5.020 1.00 0.00 S ATOM 0 H CYS A 9 -13.802 -6.715 5.025 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.443 -4.082 4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.446 -5.726 6.462 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.206 -6.834 5.126 1.00 0.00 H new ATOM 0 HG CYS A 9 -8.737 -5.586 5.686 1.00 0.00 H new ATOM 120 N PRO A 10 -12.794 -4.428 2.348 1.00 0.00 N ATOM 121 CA PRO A 10 -12.835 -4.545 0.885 1.00 0.00 C ATOM 122 C PRO A 10 -11.522 -5.036 0.293 1.00 0.00 C ATOM 123 O PRO A 10 -10.485 -4.378 0.417 1.00 0.00 O ATOM 124 CB PRO A 10 -13.112 -3.110 0.434 1.00 0.00 C ATOM 125 CG PRO A 10 -13.870 -2.512 1.562 1.00 0.00 C ATOM 126 CD PRO A 10 -13.273 -3.111 2.804 1.00 0.00 C ATOM 0 HA PRO A 10 -13.578 -5.273 0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.186 -2.567 0.244 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.690 -3.088 -0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.778 -1.426 1.566 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.933 -2.741 1.487 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.459 -2.500 3.194 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -14.011 -3.205 3.600 1.00 0.00 H new ATOM 134 N THR A 11 -11.575 -6.183 -0.370 1.00 0.00 N ATOM 135 CA THR A 11 -10.398 -6.750 -1.000 1.00 0.00 C ATOM 136 C THR A 11 -9.935 -5.858 -2.146 1.00 0.00 C ATOM 137 O THR A 11 -8.742 -5.719 -2.394 1.00 0.00 O ATOM 138 CB THR A 11 -10.678 -8.175 -1.515 1.00 0.00 C ATOM 139 OG1 THR A 11 -11.200 -8.978 -0.447 1.00 0.00 O ATOM 140 CG2 THR A 11 -9.414 -8.819 -2.067 1.00 0.00 C ATOM 0 H THR A 11 -12.424 -6.737 -0.484 1.00 0.00 H new ATOM 0 HA THR A 11 -9.607 -6.809 -0.252 1.00 0.00 H new ATOM 0 HB THR A 11 -11.408 -8.110 -2.322 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.379 -9.884 -0.776 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.643 -9.824 -2.423 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.031 -8.220 -2.893 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.661 -8.875 -1.281 1.00 0.00 H new ATOM 148 N ALA A 12 -10.894 -5.232 -2.819 1.00 0.00 N ATOM 149 CA ALA A 12 -10.595 -4.286 -3.886 1.00 0.00 C ATOM 150 C ALA A 12 -9.810 -3.091 -3.352 1.00 0.00 C ATOM 151 O ALA A 12 -8.909 -2.577 -4.013 1.00 0.00 O ATOM 152 CB ALA A 12 -11.883 -3.814 -4.546 1.00 0.00 C ATOM 0 H ALA A 12 -11.890 -5.364 -2.643 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.980 -4.794 -4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.646 -3.108 -5.342 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.411 -4.670 -4.966 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.515 -3.326 -3.804 1.00 0.00 H new ATOM 158 N PHE A 13 -10.146 -2.664 -2.142 1.00 0.00 N ATOM 159 CA PHE A 13 -9.496 -1.512 -1.533 1.00 0.00 C ATOM 160 C PHE A 13 -8.118 -1.890 -0.997 1.00 0.00 C ATOM 161 O PHE A 13 -7.218 -1.058 -0.917 1.00 0.00 O ATOM 162 CB PHE A 13 -10.367 -0.946 -0.412 1.00 0.00 C ATOM 163 CG PHE A 13 -9.864 0.348 0.149 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.912 1.506 -0.605 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.346 0.406 1.430 1.00 0.00 C ATOM 166 CE1 PHE A 13 -9.453 2.700 -0.091 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.886 1.597 1.950 1.00 0.00 C ATOM 168 CZ PHE A 13 -8.938 2.747 1.189 1.00 0.00 C ATOM 0 H PHE A 13 -10.865 -3.098 -1.563 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.366 -0.746 -2.297 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.379 -0.799 -0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.431 -1.680 0.392 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.313 1.475 -1.607 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.301 -0.491 2.029 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.496 3.598 -0.689 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.485 1.630 2.952 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.577 3.681 1.594 1.00 0.00 H new ATOM 178 N ARG A 14 -7.957 -3.154 -0.639 1.00 0.00 N ATOM 179 CA ARG A 14 -6.675 -3.651 -0.157 1.00 0.00 C ATOM 180 C ARG A 14 -5.806 -4.110 -1.323 1.00 0.00 C ATOM 181 O ARG A 14 -4.635 -4.444 -1.150 1.00 0.00 O ATOM 182 CB ARG A 14 -6.881 -4.804 0.827 1.00 0.00 C ATOM 183 CG ARG A 14 -7.607 -4.403 2.100 1.00 0.00 C ATOM 184 CD ARG A 14 -6.851 -3.321 2.862 1.00 0.00 C ATOM 185 NE ARG A 14 -5.488 -3.734 3.195 1.00 0.00 N ATOM 186 CZ ARG A 14 -4.644 -3.011 3.928 1.00 0.00 C ATOM 187 NH1 ARG A 14 -5.020 -1.835 4.418 1.00 0.00 N ATOM 188 NH2 ARG A 14 -3.422 -3.465 4.165 1.00 0.00 N ATOM 0 H ARG A 14 -8.697 -3.855 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.167 -2.836 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.445 -5.595 0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.909 -5.222 1.090 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.606 -4.043 1.852 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.733 -5.278 2.738 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.818 -2.412 2.262 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.390 -3.079 3.778 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.163 -4.634 2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.959 -1.482 4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.370 -1.285 4.979 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.130 -4.366 3.786 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.773 -2.913 4.726 1.00 0.00 H new ATOM 202 N GLN A 15 -6.387 -4.103 -2.514 1.00 0.00 N ATOM 203 CA GLN A 15 -5.699 -4.562 -3.710 1.00 0.00 C ATOM 204 C GLN A 15 -5.084 -3.374 -4.444 1.00 0.00 C ATOM 205 O GLN A 15 -4.700 -3.466 -5.608 1.00 0.00 O ATOM 206 CB GLN A 15 -6.686 -5.311 -4.608 1.00 0.00 C ATOM 207 CG GLN A 15 -6.036 -6.189 -5.663 1.00 0.00 C ATOM 208 CD GLN A 15 -7.052 -7.018 -6.425 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.580 -6.587 -7.450 1.00 0.00 O ATOM 210 NE2 GLN A 15 -7.335 -8.215 -5.931 1.00 0.00 N ATOM 0 H GLN A 15 -7.341 -3.782 -2.677 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.894 -5.243 -3.434 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.328 -5.931 -3.983 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.330 -4.585 -5.104 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.482 -5.563 -6.363 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.313 -6.851 -5.187 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.876 -8.537 -5.079 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.012 -8.815 -6.403 1.00 0.00 H new ATOM 219 N ILE A 16 -4.996 -2.254 -3.742 1.00 0.00 N ATOM 220 CA ILE A 16 -4.397 -1.050 -4.293 1.00 0.00 C ATOM 221 C ILE A 16 -2.886 -1.224 -4.407 1.00 0.00 C ATOM 222 O ILE A 16 -2.288 -0.901 -5.433 1.00 0.00 O ATOM 223 CB ILE A 16 -4.722 0.192 -3.428 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.234 0.461 -3.414 1.00 0.00 C ATOM 225 CG2 ILE A 16 -3.967 1.417 -3.930 1.00 0.00 C ATOM 226 CD1 ILE A 16 -6.820 0.761 -4.779 1.00 0.00 C ATOM 0 H ILE A 16 -5.334 -2.155 -2.785 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.820 -0.889 -5.284 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.398 -0.013 -2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.743 -0.407 -2.994 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.437 1.301 -2.750 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.212 2.276 -3.306 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.895 1.228 -3.882 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.254 1.624 -4.961 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.891 0.939 -4.684 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.340 1.647 -5.194 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.651 -0.087 -5.442 1.00 0.00 H new ATOM 238 N GLY A 17 -2.281 -1.751 -3.350 1.00 0.00 N ATOM 239 CA GLY A 17 -0.861 -2.036 -3.376 1.00 0.00 C ATOM 240 C GLY A 17 -0.557 -3.264 -4.204 1.00 0.00 C ATOM 241 O GLY A 17 -0.724 -4.391 -3.735 1.00 0.00 O ATOM 0 H GLY A 17 -2.749 -1.986 -2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.324 -1.179 -3.784 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.500 -2.184 -2.358 1.00 0.00 H new ATOM 245 N ASN A 18 -0.127 -3.047 -5.438 1.00 0.00 N ATOM 246 CA ASN A 18 0.124 -4.142 -6.368 1.00 0.00 C ATOM 247 C ASN A 18 1.417 -4.872 -6.032 1.00 0.00 C ATOM 248 O ASN A 18 1.397 -6.038 -5.642 1.00 0.00 O ATOM 249 CB ASN A 18 0.177 -3.627 -7.808 1.00 0.00 C ATOM 250 CG ASN A 18 0.395 -4.742 -8.817 1.00 0.00 C ATOM 251 OD1 ASN A 18 -0.023 -5.881 -8.606 1.00 0.00 O ATOM 252 ND2 ASN A 18 1.051 -4.422 -9.922 1.00 0.00 N ATOM 0 H ASN A 18 0.056 -2.120 -5.821 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.702 -4.847 -6.272 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.753 -3.109 -8.040 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.980 -2.896 -7.900 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.226 -5.130 -10.635 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.382 -3.467 -10.060 1.00 0.00 H new ATOM 259 N CYS A 19 2.535 -4.183 -6.177 1.00 0.00 N ATOM 260 CA CYS A 19 3.834 -4.788 -5.949 1.00 0.00 C ATOM 261 C CYS A 19 4.699 -3.881 -5.087 1.00 0.00 C ATOM 262 O CYS A 19 4.499 -2.664 -5.060 1.00 0.00 O ATOM 263 CB CYS A 19 4.517 -5.072 -7.288 1.00 0.00 C ATOM 264 SG CYS A 19 4.571 -3.648 -8.401 1.00 0.00 S ATOM 0 H CYS A 19 2.569 -3.201 -6.452 1.00 0.00 H new ATOM 0 HA CYS A 19 3.697 -5.730 -5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.535 -5.412 -7.100 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.994 -5.889 -7.785 1.00 0.00 H new ATOM 0 HG CYS A 19 5.168 -3.983 -9.506 1.00 0.00 H new ATOM 270 N GLY A 20 5.642 -4.473 -4.369 1.00 0.00 N ATOM 271 CA GLY A 20 6.516 -3.700 -3.509 1.00 0.00 C ATOM 272 C GLY A 20 5.945 -3.545 -2.118 1.00 0.00 C ATOM 273 O GLY A 20 6.474 -2.791 -1.298 1.00 0.00 O ATOM 0 H GLY A 20 5.818 -5.478 -4.366 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.490 -4.186 -3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.678 -2.715 -3.947 1.00 0.00 H new ATOM 277 N ARG A 21 4.857 -4.253 -1.849 1.00 0.00 N ATOM 278 CA ARG A 21 4.237 -4.227 -0.536 1.00 0.00 C ATOM 279 C ARG A 21 5.077 -5.062 0.421 1.00 0.00 C ATOM 280 O ARG A 21 5.275 -4.700 1.579 1.00 0.00 O ATOM 281 CB ARG A 21 2.791 -4.745 -0.621 1.00 0.00 C ATOM 282 CG ARG A 21 1.951 -4.489 0.625 1.00 0.00 C ATOM 283 CD ARG A 21 2.187 -5.529 1.708 1.00 0.00 C ATOM 284 NE ARG A 21 1.417 -5.238 2.916 1.00 0.00 N ATOM 285 CZ ARG A 21 1.082 -6.150 3.827 1.00 0.00 C ATOM 286 NH1 ARG A 21 1.412 -7.424 3.650 1.00 0.00 N ATOM 287 NH2 ARG A 21 0.407 -5.791 4.912 1.00 0.00 N ATOM 0 H ARG A 21 4.386 -4.853 -2.526 1.00 0.00 H new ATOM 0 HA ARG A 21 4.193 -3.204 -0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.301 -4.278 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.814 -5.818 -0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.183 -3.499 1.019 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.895 -4.485 0.353 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.914 -6.515 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.248 -5.564 1.953 1.00 0.00 H new ATOM 0 HE ARG A 21 1.117 -4.275 3.071 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.924 -7.707 2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.154 -8.120 4.350 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.144 -4.815 5.049 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.151 -6.491 5.608 1.00 0.00 H new ATOM 301 N PHE A 22 5.585 -6.173 -0.084 1.00 0.00 N ATOM 302 CA PHE A 22 6.490 -7.014 0.674 1.00 0.00 C ATOM 303 C PHE A 22 7.771 -7.223 -0.114 1.00 0.00 C ATOM 304 O PHE A 22 7.753 -7.256 -1.346 1.00 0.00 O ATOM 305 CB PHE A 22 5.833 -8.354 1.020 1.00 0.00 C ATOM 306 CG PHE A 22 5.187 -9.046 -0.145 1.00 0.00 C ATOM 307 CD1 PHE A 22 5.911 -9.917 -0.940 1.00 0.00 C ATOM 308 CD2 PHE A 22 3.851 -8.831 -0.435 1.00 0.00 C ATOM 309 CE1 PHE A 22 5.315 -10.558 -2.006 1.00 0.00 C ATOM 310 CE2 PHE A 22 3.251 -9.468 -1.499 1.00 0.00 C ATOM 311 CZ PHE A 22 3.983 -10.334 -2.286 1.00 0.00 C ATOM 0 H PHE A 22 5.383 -6.514 -1.024 1.00 0.00 H new ATOM 0 HA PHE A 22 6.731 -6.517 1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.587 -9.015 1.447 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.081 -8.188 1.791 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.954 -10.097 -0.724 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.273 -8.157 0.179 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.890 -11.234 -2.621 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.208 -9.290 -1.717 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.514 -10.835 -3.120 1.00 0.00 H new ATOM 321 N ARG A 23 8.880 -7.341 0.591 1.00 0.00 N ATOM 322 CA ARG A 23 10.177 -7.478 -0.049 1.00 0.00 C ATOM 323 C ARG A 23 10.606 -8.937 -0.049 1.00 0.00 C ATOM 324 O ARG A 23 10.324 -9.676 0.893 1.00 0.00 O ATOM 325 CB ARG A 23 11.224 -6.623 0.669 1.00 0.00 C ATOM 326 CG ARG A 23 10.837 -5.157 0.822 1.00 0.00 C ATOM 327 CD ARG A 23 10.560 -4.488 -0.518 1.00 0.00 C ATOM 328 NE ARG A 23 10.238 -3.071 -0.359 1.00 0.00 N ATOM 329 CZ ARG A 23 10.320 -2.171 -1.340 1.00 0.00 C ATOM 330 NH1 ARG A 23 10.696 -2.542 -2.555 1.00 0.00 N ATOM 331 NH2 ARG A 23 10.025 -0.901 -1.105 1.00 0.00 N ATOM 0 H ARG A 23 8.910 -7.345 1.611 1.00 0.00 H new ATOM 0 HA ARG A 23 10.094 -7.131 -1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.404 -7.044 1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.164 -6.683 0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.951 -5.082 1.453 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.639 -4.624 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.432 -4.593 -1.164 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.733 -4.996 -1.014 1.00 0.00 H new ATOM 0 HE ARG A 23 9.931 -2.750 0.560 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.924 -3.518 -2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.758 -1.851 -3.303 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.734 -0.609 -0.172 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.089 -0.215 -1.857 1.00 0.00 H new ATOM 345 N VAL A 24 11.275 -9.351 -1.114 1.00 0.00 N ATOM 346 CA VAL A 24 11.701 -10.738 -1.253 1.00 0.00 C ATOM 347 C VAL A 24 13.165 -10.909 -0.858 1.00 0.00 C ATOM 348 O VAL A 24 13.528 -11.885 -0.200 1.00 0.00 O ATOM 349 CB VAL A 24 11.503 -11.245 -2.698 1.00 0.00 C ATOM 350 CG1 VAL A 24 11.773 -12.740 -2.785 1.00 0.00 C ATOM 351 CG2 VAL A 24 10.102 -10.924 -3.196 1.00 0.00 C ATOM 0 H VAL A 24 11.535 -8.748 -1.895 1.00 0.00 H new ATOM 0 HA VAL A 24 11.078 -11.329 -0.581 1.00 0.00 H new ATOM 0 HB VAL A 24 12.218 -10.730 -3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.628 -13.077 -3.811 1.00 0.00 H new ATOM 0 HG12 VAL A 24 12.799 -12.943 -2.478 1.00 0.00 H new ATOM 0 HG13 VAL A 24 11.086 -13.273 -2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.986 -11.290 -4.216 1.00 0.00 H new ATOM 0 HG22 VAL A 24 9.367 -11.406 -2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.948 -9.845 -3.178 1.00 0.00 H new ATOM 361 N ARG A 25 14.000 -9.948 -1.249 1.00 0.00 N ATOM 362 CA ARG A 25 15.440 -10.033 -1.000 1.00 0.00 C ATOM 363 C ARG A 25 15.753 -10.094 0.496 1.00 0.00 C ATOM 364 O ARG A 25 16.741 -10.702 0.901 1.00 0.00 O ATOM 365 CB ARG A 25 16.201 -8.860 -1.648 1.00 0.00 C ATOM 366 CG ARG A 25 15.962 -7.498 -1.000 1.00 0.00 C ATOM 367 CD ARG A 25 14.615 -6.900 -1.388 1.00 0.00 C ATOM 368 NE ARG A 25 14.386 -5.602 -0.757 1.00 0.00 N ATOM 369 CZ ARG A 25 14.043 -4.498 -1.419 1.00 0.00 C ATOM 370 NH1 ARG A 25 13.921 -4.516 -2.743 1.00 0.00 N ATOM 371 NH2 ARG A 25 13.826 -3.370 -0.754 1.00 0.00 N ATOM 0 H ARG A 25 13.706 -9.103 -1.739 1.00 0.00 H new ATOM 0 HA ARG A 25 15.780 -10.960 -1.461 1.00 0.00 H new ATOM 0 HB2 ARG A 25 17.269 -9.078 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.919 -8.800 -2.699 1.00 0.00 H new ATOM 0 HG2 ARG A 25 16.013 -7.600 0.084 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.758 -6.814 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.567 -6.789 -2.471 1.00 0.00 H new ATOM 0 HD3 ARG A 25 13.818 -7.587 -1.102 1.00 0.00 H new ATOM 0 HE ARG A 25 14.496 -5.537 0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.090 -5.379 -3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.658 -3.666 -3.243 1.00 0.00 H new ATOM 0 HH21 ARG A 25 13.922 -3.350 0.261 1.00 0.00 H new ATOM 0 HH22 ARG A 25 13.563 -2.523 -1.258 1.00 0.00 H new ATOM 385 N CYS A 26 14.903 -9.483 1.315 1.00 0.00 N ATOM 386 CA CYS A 26 15.116 -9.474 2.755 1.00 0.00 C ATOM 387 C CYS A 26 14.974 -10.881 3.324 1.00 0.00 C ATOM 388 O CYS A 26 15.789 -11.318 4.130 1.00 0.00 O ATOM 389 CB CYS A 26 14.135 -8.519 3.436 1.00 0.00 C ATOM 390 SG CYS A 26 12.412 -8.784 2.972 1.00 0.00 S ATOM 0 H CYS A 26 14.065 -8.990 1.007 1.00 0.00 H new ATOM 0 HA CYS A 26 16.129 -9.124 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.230 -8.626 4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.413 -7.494 3.192 1.00 0.00 H new ATOM 0 HG CYS A 26 11.673 -7.853 3.499 1.00 0.00 H new ATOM 396 N CYS A 27 13.960 -11.603 2.865 1.00 0.00 N ATOM 397 CA CYS A 27 13.728 -12.972 3.313 1.00 0.00 C ATOM 398 C CYS A 27 14.835 -13.897 2.820 1.00 0.00 C ATOM 399 O CYS A 27 14.981 -15.021 3.294 1.00 0.00 O ATOM 400 CB CYS A 27 12.367 -13.462 2.815 1.00 0.00 C ATOM 401 SG CYS A 27 10.984 -12.403 3.305 1.00 0.00 S ATOM 0 H CYS A 27 13.283 -11.264 2.181 1.00 0.00 H new ATOM 0 HA CYS A 27 13.733 -12.985 4.403 1.00 0.00 H new ATOM 0 HB2 CYS A 27 12.392 -13.531 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.193 -14.469 3.194 1.00 0.00 H new ATOM 0 HG CYS A 27 11.346 -11.156 3.235 1.00 0.00 H new ATOM 407 N ARG A 28 15.619 -13.414 1.868 1.00 0.00 N ATOM 408 CA ARG A 28 16.722 -14.190 1.331 1.00 0.00 C ATOM 409 C ARG A 28 17.983 -13.988 2.170 1.00 0.00 C ATOM 410 O ARG A 28 18.831 -14.876 2.249 1.00 0.00 O ATOM 411 CB ARG A 28 16.979 -13.798 -0.129 1.00 0.00 C ATOM 412 CG ARG A 28 18.020 -14.660 -0.830 1.00 0.00 C ATOM 413 CD ARG A 28 17.654 -16.135 -0.779 1.00 0.00 C ATOM 414 NE ARG A 28 16.307 -16.387 -1.292 1.00 0.00 N ATOM 415 CZ ARG A 28 15.612 -17.497 -1.044 1.00 0.00 C ATOM 416 NH1 ARG A 28 16.147 -18.474 -0.319 1.00 0.00 N ATOM 417 NH2 ARG A 28 14.381 -17.630 -1.523 1.00 0.00 N ATOM 0 H ARG A 28 15.510 -12.489 1.453 1.00 0.00 H new ATOM 0 HA ARG A 28 16.455 -15.246 1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 28 16.041 -13.859 -0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 28 17.302 -12.757 -0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 28 18.115 -14.344 -1.869 1.00 0.00 H new ATOM 0 HG3 ARG A 28 18.993 -14.510 -0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 28 18.376 -16.707 -1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 28 17.722 -16.489 0.250 1.00 0.00 H new ATOM 0 HE ARG A 28 15.874 -15.670 -1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.093 -18.376 0.050 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.612 -19.322 -0.132 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.967 -16.883 -2.081 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.849 -18.479 -1.333 1.00 0.00 H new ATOM 431 N ILE A 29 18.099 -12.828 2.803 1.00 0.00 N ATOM 432 CA ILE A 29 19.293 -12.509 3.581 1.00 0.00 C ATOM 433 C ILE A 29 19.053 -12.663 5.084 1.00 0.00 C ATOM 434 O ILE A 29 19.994 -12.869 5.850 1.00 0.00 O ATOM 435 CB ILE A 29 19.807 -11.083 3.277 1.00 0.00 C ATOM 436 CG1 ILE A 29 18.733 -10.038 3.603 1.00 0.00 C ATOM 437 CG2 ILE A 29 20.235 -10.976 1.815 1.00 0.00 C ATOM 438 CD1 ILE A 29 19.169 -8.609 3.350 1.00 0.00 C ATOM 0 H ILE A 29 17.388 -12.096 2.795 1.00 0.00 H new ATOM 0 HA ILE A 29 20.056 -13.226 3.280 1.00 0.00 H new ATOM 0 HB ILE A 29 20.674 -10.886 3.908 1.00 0.00 H new ATOM 0 HG12 ILE A 29 17.844 -10.247 3.008 1.00 0.00 H new ATOM 0 HG13 ILE A 29 18.447 -10.140 4.650 1.00 0.00 H new ATOM 0 HG21 ILE A 29 20.595 -9.967 1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 29 21.032 -11.692 1.616 1.00 0.00 H new ATOM 0 HG23 ILE A 29 19.384 -11.193 1.170 1.00 0.00 H new ATOM 0 HD11 ILE A 29 18.355 -7.930 3.604 1.00 0.00 H new ATOM 0 HD12 ILE A 29 20.039 -8.380 3.965 1.00 0.00 H new ATOM 0 HD13 ILE A 29 19.427 -8.488 2.298 1.00 0.00 H new ATOM 450 N ARG A 30 17.800 -12.568 5.509 1.00 0.00 N ATOM 451 CA ARG A 30 17.466 -12.723 6.917 1.00 0.00 C ATOM 452 C ARG A 30 16.169 -13.514 7.090 1.00 0.00 C ATOM 453 O ARG A 30 15.078 -12.907 7.064 1.00 0.00 O ATOM 454 CB ARG A 30 17.379 -11.355 7.614 1.00 0.00 C ATOM 455 CG ARG A 30 16.483 -10.341 6.917 1.00 0.00 C ATOM 456 CD ARG A 30 16.333 -9.072 7.739 1.00 0.00 C ATOM 457 NE ARG A 30 15.696 -9.324 9.033 1.00 0.00 N ATOM 458 CZ ARG A 30 15.767 -8.496 10.075 1.00 0.00 C ATOM 459 NH1 ARG A 30 16.426 -7.349 9.972 1.00 0.00 N ATOM 460 NH2 ARG A 30 15.173 -8.815 11.217 1.00 0.00 N ATOM 461 OXT ARG A 30 16.249 -14.747 7.257 1.00 0.00 O ATOM 0 H ARG A 30 17.002 -12.385 4.901 1.00 0.00 H new ATOM 0 HA ARG A 30 18.266 -13.290 7.392 1.00 0.00 H new ATOM 0 HB2 ARG A 30 17.015 -11.503 8.631 1.00 0.00 H new ATOM 0 HB3 ARG A 30 18.383 -10.938 7.693 1.00 0.00 H new ATOM 0 HG2 ARG A 30 16.900 -10.096 5.940 1.00 0.00 H new ATOM 0 HG3 ARG A 30 15.501 -10.781 6.743 1.00 0.00 H new ATOM 0 HD2 ARG A 30 17.315 -8.627 7.900 1.00 0.00 H new ATOM 0 HD3 ARG A 30 15.742 -8.347 7.180 1.00 0.00 H new ATOM 0 HE ARG A 30 15.165 -10.187 9.144 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.880 -7.099 9.094 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.479 -6.717 10.771 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.662 -9.694 11.298 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.227 -8.181 12.014 1.00 0.00 H new TER 475 ARG A 30