USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 2 THR OG1 : rot 100:sc= 0.491 USER MOD Set 1.2: A 11 GLN : amide:sc= -1.15! X(o=-0.66!,f=-0.64) USER MOD Single : A 1 ALA N :NH3+ 141:sc= 0.00728 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -80:sc= 0.469 USER MOD Single : A 16 ASN : amide:sc= -0.173 K(o=-0.17,f=-1.9) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0892 USER MOD Single : A 23 HIS : no HD1:sc= -0.0351 X(o=-0.035,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -4.86! C(o=-4.9!,f=-6.2!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.846 3.689 -13.641 1.00 0.00 N ATOM 2 CA ALA A 1 -5.958 4.836 -13.358 1.00 0.00 C ATOM 3 C ALA A 1 -6.137 5.294 -11.918 1.00 0.00 C ATOM 4 O ALA A 1 -7.269 5.448 -11.453 1.00 0.00 O ATOM 5 CB ALA A 1 -6.234 5.979 -14.322 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.236 3.780 -14.601 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.304 2.804 -13.571 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.624 3.674 -12.951 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.925 4.518 -13.497 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.570 6.813 -14.097 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.060 5.643 -15.344 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.270 6.301 -14.217 1.00 0.00 H new ATOM 13 N THR A 2 -5.007 5.483 -11.226 1.00 0.00 N ATOM 14 CA THR A 2 -4.966 5.907 -9.819 1.00 0.00 C ATOM 15 C THR A 2 -6.011 5.164 -8.961 1.00 0.00 C ATOM 16 O THR A 2 -6.321 3.997 -9.222 1.00 0.00 O ATOM 17 CB THR A 2 -5.085 7.460 -9.674 1.00 0.00 C ATOM 18 OG1 THR A 2 -4.898 7.852 -8.308 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.422 7.999 -10.164 1.00 0.00 C ATOM 0 H THR A 2 -4.082 5.344 -11.632 1.00 0.00 H new ATOM 0 HA THR A 2 -3.986 5.628 -9.432 1.00 0.00 H new ATOM 0 HB THR A 2 -4.302 7.886 -10.302 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.981 8.176 -8.183 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.446 9.081 -10.038 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.549 7.753 -11.218 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.229 7.549 -9.587 1.00 0.00 H new ATOM 27 N CYS A 3 -6.529 5.821 -7.934 1.00 0.00 N ATOM 28 CA CYS A 3 -7.507 5.212 -7.048 1.00 0.00 C ATOM 29 C CYS A 3 -8.893 5.179 -7.683 1.00 0.00 C ATOM 30 O CYS A 3 -9.577 4.155 -7.637 1.00 0.00 O ATOM 31 CB CYS A 3 -7.545 5.959 -5.713 1.00 0.00 C ATOM 32 SG CYS A 3 -5.932 6.008 -4.861 1.00 0.00 S ATOM 0 H CYS A 3 -6.286 6.782 -7.694 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.203 4.181 -6.869 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.887 6.979 -5.886 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.278 5.484 -5.060 1.00 0.00 H new ATOM 37 N ASP A 4 -9.304 6.288 -8.285 1.00 0.00 N ATOM 38 CA ASP A 4 -10.614 6.370 -8.926 1.00 0.00 C ATOM 39 C ASP A 4 -10.576 7.336 -10.099 1.00 0.00 C ATOM 40 O ASP A 4 -9.675 8.168 -10.194 1.00 0.00 O ATOM 41 CB ASP A 4 -11.677 6.835 -7.926 1.00 0.00 C ATOM 42 CG ASP A 4 -13.083 6.739 -8.490 1.00 0.00 C ATOM 43 OD1 ASP A 4 -13.577 5.612 -8.677 1.00 0.00 O ATOM 44 OD2 ASP A 4 -13.691 7.792 -8.773 1.00 0.00 O ATOM 0 H ASP A 4 -8.751 7.143 -8.344 1.00 0.00 H new ATOM 0 HA ASP A 4 -10.871 5.374 -9.287 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -11.609 6.231 -7.021 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.474 7.866 -7.637 1.00 0.00 H new ATOM 49 N LEU A 5 -11.561 7.225 -10.981 1.00 0.00 N ATOM 50 CA LEU A 5 -11.659 8.093 -12.148 1.00 0.00 C ATOM 51 C LEU A 5 -11.893 9.539 -11.720 1.00 0.00 C ATOM 52 O LEU A 5 -11.431 10.472 -12.377 1.00 0.00 O ATOM 53 CB LEU A 5 -12.790 7.639 -13.081 1.00 0.00 C ATOM 54 CG LEU A 5 -12.556 6.315 -13.819 1.00 0.00 C ATOM 55 CD1 LEU A 5 -12.763 5.125 -12.896 1.00 0.00 C ATOM 56 CD2 LEU A 5 -13.470 6.216 -15.029 1.00 0.00 C ATOM 0 H LEU A 5 -12.310 6.536 -10.909 1.00 0.00 H new ATOM 0 HA LEU A 5 -10.716 8.028 -12.690 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -13.705 7.550 -12.495 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.960 8.421 -13.821 1.00 0.00 H new ATOM 0 HG LEU A 5 -11.520 6.297 -14.159 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -12.590 4.202 -13.449 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -12.064 5.185 -12.062 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.784 5.134 -12.515 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.293 5.271 -15.543 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.510 6.263 -14.705 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.264 7.043 -15.709 1.00 0.00 H new ATOM 68 N ALA A 6 -12.613 9.716 -10.616 1.00 0.00 N ATOM 69 CA ALA A 6 -12.910 11.044 -10.093 1.00 0.00 C ATOM 70 C ALA A 6 -11.643 11.743 -9.609 1.00 0.00 C ATOM 71 O ALA A 6 -11.548 12.969 -9.645 1.00 0.00 O ATOM 72 CB ALA A 6 -13.924 10.956 -8.962 1.00 0.00 C ATOM 0 H ALA A 6 -13.003 8.952 -10.065 1.00 0.00 H new ATOM 0 HA ALA A 6 -13.335 11.635 -10.905 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -14.134 11.956 -8.583 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.845 10.508 -9.333 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.520 10.341 -8.158 1.00 0.00 H new ATOM 78 N SER A 7 -10.683 10.954 -9.148 1.00 0.00 N ATOM 79 CA SER A 7 -9.425 11.484 -8.651 1.00 0.00 C ATOM 80 C SER A 7 -8.533 11.955 -9.799 1.00 0.00 C ATOM 81 O SER A 7 -8.288 11.214 -10.751 1.00 0.00 O ATOM 82 CB SER A 7 -8.699 10.414 -7.836 1.00 0.00 C ATOM 83 OG SER A 7 -9.550 9.863 -6.842 1.00 0.00 O ATOM 0 H SER A 7 -10.754 9.937 -9.109 1.00 0.00 H new ATOM 0 HA SER A 7 -9.644 12.342 -8.016 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.349 9.623 -8.499 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.817 10.848 -7.364 1.00 0.00 H new ATOM 0 HG SER A 7 -9.062 9.180 -6.336 1.00 0.00 H new ATOM 89 N PHE A 8 -8.042 13.183 -9.694 1.00 0.00 N ATOM 90 CA PHE A 8 -7.165 13.747 -10.714 1.00 0.00 C ATOM 91 C PHE A 8 -6.354 14.917 -10.163 1.00 0.00 C ATOM 92 O PHE A 8 -5.622 15.578 -10.901 1.00 0.00 O ATOM 93 CB PHE A 8 -7.959 14.176 -11.961 1.00 0.00 C ATOM 94 CG PHE A 8 -9.237 14.926 -11.681 1.00 0.00 C ATOM 95 CD1 PHE A 8 -9.260 16.016 -10.825 1.00 0.00 C ATOM 96 CD2 PHE A 8 -10.419 14.536 -12.292 1.00 0.00 C ATOM 97 CE1 PHE A 8 -10.437 16.698 -10.581 1.00 0.00 C ATOM 98 CE2 PHE A 8 -11.597 15.215 -12.052 1.00 0.00 C ATOM 99 CZ PHE A 8 -11.606 16.298 -11.195 1.00 0.00 C ATOM 0 H PHE A 8 -8.236 13.809 -8.912 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.468 12.964 -11.012 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.318 14.801 -12.583 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -8.199 13.286 -12.543 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.348 16.336 -10.343 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.418 13.691 -12.964 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.442 17.544 -9.910 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.511 14.900 -12.534 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.526 16.831 -11.006 1.00 0.00 H new ATOM 109 N SER A 9 -6.468 15.160 -8.863 1.00 0.00 N ATOM 110 CA SER A 9 -5.723 16.234 -8.225 1.00 0.00 C ATOM 111 C SER A 9 -4.286 15.784 -7.980 1.00 0.00 C ATOM 112 O SER A 9 -4.020 15.029 -7.042 1.00 0.00 O ATOM 113 CB SER A 9 -6.387 16.628 -6.904 1.00 0.00 C ATOM 114 OG SER A 9 -7.777 16.862 -7.081 1.00 0.00 O ATOM 0 H SER A 9 -7.068 14.628 -8.233 1.00 0.00 H new ATOM 0 HA SER A 9 -5.718 17.104 -8.881 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.239 15.837 -6.169 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.911 17.525 -6.508 1.00 0.00 H new ATOM 0 HG SER A 9 -8.179 17.110 -6.222 1.00 0.00 H new ATOM 120 N SER A 10 -3.373 16.230 -8.842 1.00 0.00 N ATOM 121 CA SER A 10 -1.963 15.861 -8.741 1.00 0.00 C ATOM 122 C SER A 10 -1.817 14.336 -8.813 1.00 0.00 C ATOM 123 O SER A 10 -2.535 13.702 -9.587 1.00 0.00 O ATOM 124 CB SER A 10 -1.370 16.414 -7.442 1.00 0.00 C ATOM 125 OG SER A 10 -1.623 17.806 -7.320 1.00 0.00 O ATOM 0 H SER A 10 -3.587 16.851 -9.622 1.00 0.00 H new ATOM 0 HA SER A 10 -1.413 16.295 -9.576 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.798 15.887 -6.589 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.295 16.233 -7.422 1.00 0.00 H new ATOM 0 HG SER A 10 -1.237 18.137 -6.482 1.00 0.00 H new ATOM 131 N GLN A 11 -0.900 13.777 -8.001 1.00 0.00 N ATOM 132 CA GLN A 11 -0.621 12.334 -7.913 1.00 0.00 C ATOM 133 C GLN A 11 -0.289 11.700 -9.269 1.00 0.00 C ATOM 134 O GLN A 11 -1.057 11.758 -10.230 1.00 0.00 O ATOM 135 CB GLN A 11 -1.754 11.569 -7.192 1.00 0.00 C ATOM 136 CG GLN A 11 -3.036 11.392 -7.992 1.00 0.00 C ATOM 137 CD GLN A 11 -4.155 10.740 -7.201 1.00 0.00 C ATOM 138 OE1 GLN A 11 -5.247 10.518 -7.725 1.00 0.00 O ATOM 139 NE2 GLN A 11 -3.896 10.422 -5.942 1.00 0.00 N ATOM 0 H GLN A 11 -0.319 14.332 -7.373 1.00 0.00 H new ATOM 0 HA GLN A 11 0.279 12.243 -7.304 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.382 10.584 -6.911 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.993 12.095 -6.267 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.372 12.367 -8.346 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.825 10.787 -8.874 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.979 10.622 -5.544 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.614 9.977 -5.370 1.00 0.00 H new ATOM 148 N TRP A 12 0.881 11.087 -9.329 1.00 0.00 N ATOM 149 CA TRP A 12 1.338 10.434 -10.547 1.00 0.00 C ATOM 150 C TRP A 12 0.476 9.208 -10.846 1.00 0.00 C ATOM 151 O TRP A 12 -0.005 8.535 -9.929 1.00 0.00 O ATOM 152 CB TRP A 12 2.813 10.040 -10.437 1.00 0.00 C ATOM 153 CG TRP A 12 3.438 9.695 -11.760 1.00 0.00 C ATOM 154 CD1 TRP A 12 4.241 8.627 -12.030 1.00 0.00 C ATOM 155 CD2 TRP A 12 3.312 10.422 -12.991 1.00 0.00 C ATOM 156 NE1 TRP A 12 4.620 8.643 -13.351 1.00 0.00 N ATOM 157 CE2 TRP A 12 4.063 9.734 -13.961 1.00 0.00 C ATOM 158 CE3 TRP A 12 2.636 11.587 -13.367 1.00 0.00 C ATOM 159 CZ2 TRP A 12 4.158 10.169 -15.279 1.00 0.00 C ATOM 160 CZ3 TRP A 12 2.732 12.019 -14.676 1.00 0.00 C ATOM 161 CH2 TRP A 12 3.486 11.311 -15.619 1.00 0.00 C ATOM 0 H TRP A 12 1.534 11.027 -8.548 1.00 0.00 H new ATOM 0 HA TRP A 12 1.239 11.140 -11.371 1.00 0.00 H new ATOM 0 HB2 TRP A 12 3.368 10.861 -9.984 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.904 9.186 -9.766 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.536 7.878 -11.311 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.220 7.953 -13.804 1.00 0.00 H new ATOM 0 HE3 TRP A 12 2.050 12.139 -12.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.741 9.625 -16.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.216 12.919 -14.977 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.538 11.673 -16.635 1.00 0.00 H new ATOM 172 N VAL A 13 0.267 8.949 -12.130 1.00 0.00 N ATOM 173 CA VAL A 13 -0.556 7.835 -12.596 1.00 0.00 C ATOM 174 C VAL A 13 0.148 6.471 -12.415 1.00 0.00 C ATOM 175 O VAL A 13 0.164 5.621 -13.310 1.00 0.00 O ATOM 176 CB VAL A 13 -0.966 8.071 -14.076 1.00 0.00 C ATOM 177 CG1 VAL A 13 0.247 8.054 -15.000 1.00 0.00 C ATOM 178 CG2 VAL A 13 -2.024 7.073 -14.534 1.00 0.00 C ATOM 0 H VAL A 13 0.665 9.508 -12.884 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.455 7.797 -11.981 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.410 9.065 -14.132 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.076 8.222 -16.027 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.941 8.841 -14.704 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.744 7.087 -14.930 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.285 7.270 -15.574 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.632 6.060 -14.444 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.913 7.174 -13.912 1.00 0.00 H new ATOM 188 N THR A 14 0.710 6.253 -11.239 1.00 0.00 N ATOM 189 CA THR A 14 1.384 5.003 -10.933 1.00 0.00 C ATOM 190 C THR A 14 1.007 4.519 -9.541 1.00 0.00 C ATOM 191 O THR A 14 0.933 5.312 -8.598 1.00 0.00 O ATOM 192 CB THR A 14 2.920 5.133 -11.016 1.00 0.00 C ATOM 193 OG1 THR A 14 3.359 6.292 -10.294 1.00 0.00 O ATOM 194 CG2 THR A 14 3.389 5.213 -12.461 1.00 0.00 C ATOM 0 H THR A 14 0.713 6.930 -10.476 1.00 0.00 H new ATOM 0 HA THR A 14 1.058 4.282 -11.682 1.00 0.00 H new ATOM 0 HB THR A 14 3.357 4.242 -10.565 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.223 7.091 -10.845 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.475 5.304 -12.487 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.088 4.310 -12.992 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.941 6.083 -12.941 1.00 0.00 H new ATOM 202 N PRO A 15 0.759 3.208 -9.393 1.00 0.00 N ATOM 203 CA PRO A 15 0.391 2.613 -8.108 1.00 0.00 C ATOM 204 C PRO A 15 1.436 2.890 -7.033 1.00 0.00 C ATOM 205 O PRO A 15 1.090 3.218 -5.900 1.00 0.00 O ATOM 206 CB PRO A 15 0.325 1.113 -8.410 1.00 0.00 C ATOM 207 CG PRO A 15 0.095 1.030 -9.878 1.00 0.00 C ATOM 208 CD PRO A 15 0.816 2.205 -10.471 1.00 0.00 C ATOM 0 HA PRO A 15 -0.543 3.021 -7.721 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.250 0.611 -8.126 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.481 0.633 -7.856 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.477 0.092 -10.281 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.969 1.066 -10.110 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.843 1.956 -10.736 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.329 2.561 -11.379 1.00 0.00 H new ATOM 216 N ASN A 16 2.714 2.760 -7.410 1.00 0.00 N ATOM 217 CA ASN A 16 3.852 2.987 -6.507 1.00 0.00 C ATOM 218 C ASN A 16 3.960 1.862 -5.475 1.00 0.00 C ATOM 219 O ASN A 16 5.044 1.326 -5.241 1.00 0.00 O ATOM 220 CB ASN A 16 3.736 4.351 -5.813 1.00 0.00 C ATOM 221 CG ASN A 16 4.981 4.739 -5.033 1.00 0.00 C ATOM 222 OD1 ASN A 16 5.387 4.054 -4.096 1.00 0.00 O ATOM 223 ND2 ASN A 16 5.590 5.851 -5.411 1.00 0.00 N ATOM 0 H ASN A 16 2.990 2.493 -8.355 1.00 0.00 H new ATOM 0 HA ASN A 16 4.763 2.988 -7.106 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.533 5.116 -6.563 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.882 4.334 -5.135 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.427 6.167 -4.920 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.223 6.393 -6.193 1.00 0.00 H new ATOM 230 N ASP A 17 2.820 1.509 -4.885 1.00 0.00 N ATOM 231 CA ASP A 17 2.729 0.444 -3.888 1.00 0.00 C ATOM 232 C ASP A 17 3.583 0.768 -2.669 1.00 0.00 C ATOM 233 O ASP A 17 4.277 -0.096 -2.127 1.00 0.00 O ATOM 234 CB ASP A 17 3.142 -0.905 -4.489 1.00 0.00 C ATOM 235 CG ASP A 17 2.304 -1.299 -5.690 1.00 0.00 C ATOM 236 OD1 ASP A 17 1.060 -1.293 -5.588 1.00 0.00 O ATOM 237 OD2 ASP A 17 2.891 -1.625 -6.747 1.00 0.00 O ATOM 0 H ASP A 17 1.926 1.957 -5.087 1.00 0.00 H new ATOM 0 HA ASP A 17 1.689 0.372 -3.569 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.191 -0.860 -4.783 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.058 -1.678 -3.725 1.00 0.00 H new ATOM 242 N SER A 18 3.524 2.022 -2.250 1.00 0.00 N ATOM 243 CA SER A 18 4.281 2.498 -1.106 1.00 0.00 C ATOM 244 C SER A 18 3.805 1.852 0.194 1.00 0.00 C ATOM 245 O SER A 18 2.649 2.021 0.576 1.00 0.00 O ATOM 246 CB SER A 18 4.150 4.019 -1.029 1.00 0.00 C ATOM 247 OG SER A 18 2.901 4.438 -1.564 1.00 0.00 O ATOM 0 H SER A 18 2.949 2.738 -2.694 1.00 0.00 H new ATOM 0 HA SER A 18 5.327 2.220 -1.235 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.237 4.346 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.965 4.489 -1.580 1.00 0.00 H new ATOM 0 HG SER A 18 2.831 5.414 -1.506 1.00 0.00 H new ATOM 253 N LEU A 19 4.730 1.127 0.847 1.00 0.00 N ATOM 254 CA LEU A 19 4.533 0.408 2.134 1.00 0.00 C ATOM 255 C LEU A 19 3.381 -0.613 2.140 1.00 0.00 C ATOM 256 O LEU A 19 3.501 -1.681 2.741 1.00 0.00 O ATOM 257 CB LEU A 19 4.434 1.378 3.331 1.00 0.00 C ATOM 258 CG LEU A 19 3.371 2.478 3.261 1.00 0.00 C ATOM 259 CD1 LEU A 19 2.014 1.967 3.721 1.00 0.00 C ATOM 260 CD2 LEU A 19 3.794 3.677 4.094 1.00 0.00 C ATOM 0 H LEU A 19 5.677 1.017 0.484 1.00 0.00 H new ATOM 0 HA LEU A 19 5.438 -0.189 2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.249 0.788 4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.405 1.856 3.458 1.00 0.00 H new ATOM 0 HG LEU A 19 3.278 2.786 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.282 2.772 3.659 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.700 1.142 3.082 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.086 1.621 4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.028 4.450 4.034 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.921 3.372 5.133 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.737 4.070 3.713 1.00 0.00 H new ATOM 272 N CYS A 20 2.276 -0.287 1.498 1.00 0.00 N ATOM 273 CA CYS A 20 1.115 -1.163 1.448 1.00 0.00 C ATOM 274 C CYS A 20 1.453 -2.497 0.781 1.00 0.00 C ATOM 275 O CYS A 20 0.990 -3.553 1.217 1.00 0.00 O ATOM 276 CB CYS A 20 -0.028 -0.470 0.705 1.00 0.00 C ATOM 277 SG CYS A 20 -1.563 -1.445 0.620 1.00 0.00 S ATOM 0 H CYS A 20 2.155 0.592 0.995 1.00 0.00 H new ATOM 0 HA CYS A 20 0.802 -1.374 2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.241 0.480 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.300 -0.240 -0.309 1.00 0.00 H new ATOM 282 N ALA A 21 2.270 -2.447 -0.268 1.00 0.00 N ATOM 283 CA ALA A 21 2.668 -3.657 -0.980 1.00 0.00 C ATOM 284 C ALA A 21 3.442 -4.595 -0.064 1.00 0.00 C ATOM 285 O ALA A 21 3.289 -5.810 -0.147 1.00 0.00 O ATOM 286 CB ALA A 21 3.501 -3.318 -2.201 1.00 0.00 C ATOM 0 H ALA A 21 2.668 -1.585 -0.642 1.00 0.00 H new ATOM 0 HA ALA A 21 1.760 -4.162 -1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.785 -4.237 -2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.919 -2.690 -2.876 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.399 -2.783 -1.892 1.00 0.00 H new ATOM 292 N ALA A 22 4.267 -4.021 0.809 1.00 0.00 N ATOM 293 CA ALA A 22 5.066 -4.804 1.746 1.00 0.00 C ATOM 294 C ALA A 22 4.179 -5.715 2.584 1.00 0.00 C ATOM 295 O ALA A 22 4.489 -6.894 2.774 1.00 0.00 O ATOM 296 CB ALA A 22 5.885 -3.889 2.642 1.00 0.00 C ATOM 0 H ALA A 22 4.399 -3.013 0.886 1.00 0.00 H new ATOM 0 HA ALA A 22 5.749 -5.429 1.171 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.475 -4.490 3.334 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.552 -3.282 2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.217 -3.238 3.205 1.00 0.00 H new ATOM 302 N HIS A 23 3.064 -5.170 3.063 1.00 0.00 N ATOM 303 CA HIS A 23 2.118 -5.939 3.864 1.00 0.00 C ATOM 304 C HIS A 23 1.521 -7.059 3.015 1.00 0.00 C ATOM 305 O HIS A 23 1.353 -8.187 3.476 1.00 0.00 O ATOM 306 CB HIS A 23 1.004 -5.032 4.401 1.00 0.00 C ATOM 307 CG HIS A 23 0.116 -5.684 5.424 1.00 0.00 C ATOM 308 ND1 HIS A 23 -1.046 -5.107 5.888 1.00 0.00 N ATOM 309 CD2 HIS A 23 0.230 -6.864 6.081 1.00 0.00 C ATOM 310 CE1 HIS A 23 -1.605 -5.900 6.783 1.00 0.00 C ATOM 311 NE2 HIS A 23 -0.850 -6.973 6.917 1.00 0.00 N ATOM 0 H HIS A 23 2.794 -4.198 2.910 1.00 0.00 H new ATOM 0 HA HIS A 23 2.646 -6.372 4.714 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.456 -4.144 4.842 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.390 -4.696 3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.026 -7.585 5.967 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.524 -5.704 7.315 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.039 -7.757 7.542 1.00 0.00 H new ATOM 320 N CYS A 24 1.214 -6.731 1.769 1.00 0.00 N ATOM 321 CA CYS A 24 0.645 -7.690 0.835 1.00 0.00 C ATOM 322 C CYS A 24 1.636 -8.808 0.531 1.00 0.00 C ATOM 323 O CYS A 24 1.292 -9.986 0.595 1.00 0.00 O ATOM 324 CB CYS A 24 0.233 -6.975 -0.447 1.00 0.00 C ATOM 325 SG CYS A 24 -1.093 -5.759 -0.189 1.00 0.00 S ATOM 0 H CYS A 24 1.351 -5.799 1.379 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.236 -8.142 1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.102 -6.472 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.096 -7.713 -1.178 1.00 0.00 H new ATOM 330 N ILE A 25 2.869 -8.435 0.217 1.00 0.00 N ATOM 331 CA ILE A 25 3.913 -9.404 -0.084 1.00 0.00 C ATOM 332 C ILE A 25 4.151 -10.321 1.113 1.00 0.00 C ATOM 333 O ILE A 25 4.372 -11.522 0.957 1.00 0.00 O ATOM 334 CB ILE A 25 5.229 -8.701 -0.486 1.00 0.00 C ATOM 335 CG1 ILE A 25 5.022 -7.895 -1.774 1.00 0.00 C ATOM 336 CG2 ILE A 25 6.350 -9.716 -0.666 1.00 0.00 C ATOM 337 CD1 ILE A 25 6.227 -7.074 -2.180 1.00 0.00 C ATOM 0 H ILE A 25 3.172 -7.462 0.164 1.00 0.00 H new ATOM 0 HA ILE A 25 3.577 -10.005 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 25 5.516 -8.018 0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.771 -8.580 -2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.168 -7.230 -1.642 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.267 -9.199 -0.949 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.509 -10.252 0.270 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.077 -10.425 -1.448 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.005 -6.532 -3.099 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.467 -6.364 -1.389 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.078 -7.734 -2.345 1.00 0.00 H new ATOM 349 N ALA A 26 4.077 -9.747 2.309 1.00 0.00 N ATOM 350 CA ALA A 26 4.261 -10.499 3.547 1.00 0.00 C ATOM 351 C ALA A 26 3.184 -11.568 3.715 1.00 0.00 C ATOM 352 O ALA A 26 3.355 -12.519 4.476 1.00 0.00 O ATOM 353 CB ALA A 26 4.261 -9.557 4.742 1.00 0.00 C ATOM 0 H ALA A 26 3.889 -8.754 2.448 1.00 0.00 H new ATOM 0 HA ALA A 26 5.226 -11.003 3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.399 -10.131 5.658 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.074 -8.838 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.310 -9.026 4.787 1.00 0.00 H new ATOM 359 N ARG A 27 2.074 -11.411 3.008 1.00 0.00 N ATOM 360 CA ARG A 27 0.980 -12.369 3.084 1.00 0.00 C ATOM 361 C ARG A 27 0.806 -13.098 1.752 1.00 0.00 C ATOM 362 O ARG A 27 -0.287 -13.550 1.413 1.00 0.00 O ATOM 363 CB ARG A 27 -0.314 -11.663 3.487 1.00 0.00 C ATOM 364 CG ARG A 27 -0.296 -11.111 4.906 1.00 0.00 C ATOM 365 CD ARG A 27 -0.378 -12.218 5.949 1.00 0.00 C ATOM 366 NE ARG A 27 0.846 -13.022 6.037 1.00 0.00 N ATOM 367 CZ ARG A 27 0.958 -14.120 6.789 1.00 0.00 C ATOM 368 NH1 ARG A 27 -0.087 -14.566 7.474 1.00 0.00 N ATOM 369 NH2 ARG A 27 2.109 -14.779 6.846 1.00 0.00 N ATOM 0 H ARG A 27 1.907 -10.629 2.375 1.00 0.00 H new ATOM 0 HA ARG A 27 1.221 -13.111 3.845 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.503 -10.845 2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.144 -12.363 3.390 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.616 -10.535 5.060 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.132 -10.425 5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.585 -11.775 6.923 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.217 -12.871 5.711 1.00 0.00 H new ATOM 0 HE ARG A 27 1.657 -12.726 5.493 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.977 -14.070 7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.000 -15.405 8.048 1.00 0.00 H new ATOM 0 HH21 ARG A 27 2.913 -14.447 6.314 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.189 -15.617 7.422 1.00 0.00 H new ATOM 383 N ARG A 28 1.909 -13.217 1.019 1.00 0.00 N ATOM 384 CA ARG A 28 1.937 -13.902 -0.275 1.00 0.00 C ATOM 385 C ARG A 28 1.006 -13.267 -1.311 1.00 0.00 C ATOM 386 O ARG A 28 0.270 -13.967 -2.009 1.00 0.00 O ATOM 387 CB ARG A 28 1.614 -15.390 -0.117 1.00 0.00 C ATOM 388 CG ARG A 28 2.702 -16.176 0.592 1.00 0.00 C ATOM 389 CD ARG A 28 2.435 -17.669 0.540 1.00 0.00 C ATOM 390 NE ARG A 28 2.477 -18.186 -0.828 1.00 0.00 N ATOM 391 CZ ARG A 28 2.269 -19.464 -1.149 1.00 0.00 C ATOM 392 NH1 ARG A 28 2.027 -20.357 -0.199 1.00 0.00 N ATOM 393 NH2 ARG A 28 2.317 -19.849 -2.421 1.00 0.00 N ATOM 0 H ARG A 28 2.813 -12.841 1.304 1.00 0.00 H new ATOM 0 HA ARG A 28 2.954 -13.793 -0.651 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.682 -15.494 0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.448 -15.824 -1.103 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.666 -15.962 0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.767 -15.853 1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.174 -18.191 1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.458 -17.878 0.977 1.00 0.00 H new ATOM 0 HE ARG A 28 2.678 -17.529 -1.582 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.000 -20.067 0.779 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.868 -21.334 -0.446 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.513 -19.167 -3.153 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.158 -20.827 -2.664 1.00 0.00 H new ATOM 407 N TYR A 29 1.073 -11.951 -1.440 1.00 0.00 N ATOM 408 CA TYR A 29 0.276 -11.232 -2.428 1.00 0.00 C ATOM 409 C TYR A 29 1.199 -10.397 -3.297 1.00 0.00 C ATOM 410 O TYR A 29 2.272 -9.991 -2.850 1.00 0.00 O ATOM 411 CB TYR A 29 -0.766 -10.310 -1.787 1.00 0.00 C ATOM 412 CG TYR A 29 -1.904 -11.019 -1.089 1.00 0.00 C ATOM 413 CD1 TYR A 29 -2.988 -11.503 -1.809 1.00 0.00 C ATOM 414 CD2 TYR A 29 -1.902 -11.191 0.287 1.00 0.00 C ATOM 415 CE1 TYR A 29 -4.036 -12.141 -1.176 1.00 0.00 C ATOM 416 CE2 TYR A 29 -2.948 -11.824 0.928 1.00 0.00 C ATOM 417 CZ TYR A 29 -4.012 -12.297 0.193 1.00 0.00 C ATOM 418 OH TYR A 29 -5.060 -12.922 0.831 1.00 0.00 O ATOM 0 H TYR A 29 1.674 -11.355 -0.871 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.259 -11.976 -3.018 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.264 -9.665 -1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.181 -9.663 -2.560 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.012 -11.378 -2.882 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.068 -10.824 0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.870 -12.516 -1.751 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.932 -11.948 2.001 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.886 -12.951 1.795 1.00 0.00 H new ATOM 428 N ARG A 30 0.784 -10.137 -4.524 1.00 0.00 N ATOM 429 CA ARG A 30 1.580 -9.335 -5.447 1.00 0.00 C ATOM 430 C ARG A 30 1.659 -7.898 -4.950 1.00 0.00 C ATOM 431 O ARG A 30 2.722 -7.276 -4.956 1.00 0.00 O ATOM 432 CB ARG A 30 0.968 -9.356 -6.848 1.00 0.00 C ATOM 433 CG ARG A 30 0.935 -10.730 -7.493 1.00 0.00 C ATOM 434 CD ARG A 30 0.109 -10.711 -8.767 1.00 0.00 C ATOM 435 NE ARG A 30 -1.288 -10.370 -8.500 1.00 0.00 N ATOM 436 CZ ARG A 30 -2.196 -10.118 -9.439 1.00 0.00 C ATOM 437 NH1 ARG A 30 -1.855 -10.106 -10.723 1.00 0.00 N ATOM 438 NH2 ARG A 30 -3.447 -9.862 -9.080 1.00 0.00 N ATOM 0 H ARG A 30 -0.101 -10.468 -4.908 1.00 0.00 H new ATOM 0 HA ARG A 30 2.582 -9.761 -5.495 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.049 -8.968 -6.794 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.533 -8.680 -7.489 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.951 -11.055 -7.718 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.516 -11.454 -6.794 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.533 -9.989 -9.465 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.160 -11.688 -9.248 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.587 -10.322 -7.526 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.890 -10.291 -10.996 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.558 -9.912 -11.436 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.704 -9.860 -8.093 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.152 -9.667 -9.791 1.00 0.00 H new ATOM 452 N GLY A 31 0.516 -7.378 -4.531 1.00 0.00 N ATOM 453 CA GLY A 31 0.447 -6.019 -4.048 1.00 0.00 C ATOM 454 C GLY A 31 -0.163 -5.098 -5.080 1.00 0.00 C ATOM 455 O GLY A 31 0.143 -5.205 -6.272 1.00 0.00 O ATOM 0 H GLY A 31 -0.372 -7.880 -4.518 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.145 -5.986 -3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.448 -5.670 -3.793 1.00 0.00 H new ATOM 459 N GLY A 32 -1.034 -4.206 -4.638 1.00 0.00 N ATOM 460 CA GLY A 32 -1.671 -3.292 -5.557 1.00 0.00 C ATOM 461 C GLY A 32 -2.286 -2.100 -4.862 1.00 0.00 C ATOM 462 O GLY A 32 -3.233 -2.236 -4.085 1.00 0.00 O ATOM 0 H GLY A 32 -1.310 -4.099 -3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.937 -2.945 -6.284 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.444 -3.822 -6.113 1.00 0.00 H new ATOM 466 N TYR A 33 -1.748 -0.930 -5.147 1.00 0.00 N ATOM 467 CA TYR A 33 -2.234 0.304 -4.562 1.00 0.00 C ATOM 468 C TYR A 33 -3.541 0.731 -5.215 1.00 0.00 C ATOM 469 O TYR A 33 -3.646 0.756 -6.442 1.00 0.00 O ATOM 470 CB TYR A 33 -1.188 1.400 -4.738 1.00 0.00 C ATOM 471 CG TYR A 33 -1.624 2.764 -4.246 1.00 0.00 C ATOM 472 CD1 TYR A 33 -1.864 2.998 -2.898 1.00 0.00 C ATOM 473 CD2 TYR A 33 -1.797 3.816 -5.136 1.00 0.00 C ATOM 474 CE1 TYR A 33 -2.262 4.244 -2.452 1.00 0.00 C ATOM 475 CE2 TYR A 33 -2.194 5.064 -4.698 1.00 0.00 C ATOM 476 CZ TYR A 33 -2.426 5.273 -3.357 1.00 0.00 C ATOM 477 OH TYR A 33 -2.822 6.517 -2.919 1.00 0.00 O ATOM 0 H TYR A 33 -0.964 -0.808 -5.788 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.416 0.138 -3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.281 1.109 -4.208 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.930 1.473 -5.795 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.738 2.194 -2.188 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.618 3.655 -6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.444 4.412 -1.401 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.322 5.872 -5.403 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.889 7.127 -3.683 1.00 0.00 H new ATOM 487 N CYS A 34 -4.515 1.088 -4.379 1.00 0.00 N ATOM 488 CA CYS A 34 -5.823 1.550 -4.830 1.00 0.00 C ATOM 489 C CYS A 34 -6.422 0.672 -5.924 1.00 0.00 C ATOM 490 O CYS A 34 -6.380 1.010 -7.108 1.00 0.00 O ATOM 491 CB CYS A 34 -5.730 3.001 -5.288 1.00 0.00 C ATOM 492 SG CYS A 34 -5.818 4.209 -3.923 1.00 0.00 S ATOM 0 H CYS A 34 -4.416 1.064 -3.364 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.501 1.479 -3.980 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.793 3.143 -5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.537 3.203 -5.992 1.00 0.00 H new ATOM 497 N ASN A 35 -6.998 -0.451 -5.513 1.00 0.00 N ATOM 498 CA ASN A 35 -7.629 -1.376 -6.447 1.00 0.00 C ATOM 499 C ASN A 35 -8.977 -0.820 -6.905 1.00 0.00 C ATOM 500 O ASN A 35 -9.199 0.394 -6.883 1.00 0.00 O ATOM 501 CB ASN A 35 -7.842 -2.739 -5.782 1.00 0.00 C ATOM 502 CG ASN A 35 -6.555 -3.434 -5.372 1.00 0.00 C ATOM 503 OD1 ASN A 35 -6.591 -4.417 -4.642 1.00 0.00 O ATOM 504 ND2 ASN A 35 -5.419 -2.966 -5.864 1.00 0.00 N ATOM 0 H ASN A 35 -7.041 -0.744 -4.537 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.974 -1.496 -7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -8.469 -2.608 -4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.389 -3.385 -6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -4.537 -3.426 -5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -5.425 -2.145 -6.469 1.00 0.00 H new ATOM 511 N GLY A 36 -9.883 -1.709 -7.295 1.00 0.00 N ATOM 512 CA GLY A 36 -11.205 -1.293 -7.729 1.00 0.00 C ATOM 513 C GLY A 36 -11.974 -0.613 -6.612 1.00 0.00 C ATOM 514 O GLY A 36 -12.856 0.207 -6.857 1.00 0.00 O ATOM 0 H GLY A 36 -9.725 -2.716 -7.319 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.113 -0.611 -8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.763 -2.161 -8.079 1.00 0.00 H new ATOM 518 N LYS A 37 -11.625 -0.964 -5.376 1.00 0.00 N ATOM 519 CA LYS A 37 -12.267 -0.400 -4.191 1.00 0.00 C ATOM 520 C LYS A 37 -11.776 1.023 -3.899 1.00 0.00 C ATOM 521 O LYS A 37 -12.146 1.609 -2.883 1.00 0.00 O ATOM 522 CB LYS A 37 -11.989 -1.290 -2.978 1.00 0.00 C ATOM 523 CG LYS A 37 -12.545 -2.700 -3.100 1.00 0.00 C ATOM 524 CD LYS A 37 -14.064 -2.706 -3.127 1.00 0.00 C ATOM 525 CE LYS A 37 -14.621 -4.120 -3.049 1.00 0.00 C ATOM 526 NZ LYS A 37 -14.301 -4.923 -4.258 1.00 0.00 N ATOM 0 H LYS A 37 -10.893 -1.644 -5.168 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.338 -0.355 -4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.912 -1.348 -2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.413 -0.819 -2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.163 -3.164 -4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.194 -3.303 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -14.445 -2.118 -2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.414 -2.227 -4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.217 -4.618 -2.168 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -15.703 -4.075 -2.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.702 -5.877 -4.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.708 -4.464 -5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.269 -4.991 -4.367 1.00 0.00 H new ATOM 540 N ARG A 38 -10.936 1.562 -4.790 1.00 0.00 N ATOM 541 CA ARG A 38 -10.372 2.917 -4.647 1.00 0.00 C ATOM 542 C ARG A 38 -9.441 3.014 -3.437 1.00 0.00 C ATOM 543 O ARG A 38 -9.040 4.106 -3.036 1.00 0.00 O ATOM 544 CB ARG A 38 -11.472 3.988 -4.537 1.00 0.00 C ATOM 545 CG ARG A 38 -12.238 4.241 -5.828 1.00 0.00 C ATOM 546 CD ARG A 38 -13.296 3.182 -6.081 1.00 0.00 C ATOM 547 NE ARG A 38 -14.358 3.215 -5.077 1.00 0.00 N ATOM 548 CZ ARG A 38 -15.291 2.273 -4.953 1.00 0.00 C ATOM 549 NH1 ARG A 38 -15.256 1.199 -5.734 1.00 0.00 N ATOM 550 NH2 ARG A 38 -16.244 2.394 -4.036 1.00 0.00 N ATOM 0 H ARG A 38 -10.626 1.075 -5.631 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.794 3.106 -5.552 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.178 3.687 -3.763 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.019 4.924 -4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -12.711 5.222 -5.782 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.540 4.263 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.728 3.331 -7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.829 2.197 -6.082 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.386 4.006 -4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.515 1.097 -6.428 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.970 0.477 -5.640 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.263 3.210 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -16.957 1.671 -3.943 1.00 0.00 H new ATOM 564 N VAL A 39 -9.096 1.867 -2.872 1.00 0.00 N ATOM 565 CA VAL A 39 -8.212 1.800 -1.716 1.00 0.00 C ATOM 566 C VAL A 39 -7.223 0.660 -1.923 1.00 0.00 C ATOM 567 O VAL A 39 -7.527 -0.290 -2.648 1.00 0.00 O ATOM 568 CB VAL A 39 -8.997 1.567 -0.397 1.00 0.00 C ATOM 569 CG1 VAL A 39 -8.085 1.694 0.813 1.00 0.00 C ATOM 570 CG2 VAL A 39 -10.170 2.531 -0.275 1.00 0.00 C ATOM 0 H VAL A 39 -9.420 0.957 -3.200 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.693 2.755 -1.627 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.390 0.551 -0.428 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -8.662 1.526 1.723 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -7.288 0.954 0.747 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -7.651 2.694 0.838 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -10.700 2.343 0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -9.801 3.556 -0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -10.850 2.384 -1.114 1.00 0.00 H new ATOM 580 N CYS A 40 -6.043 0.756 -1.322 1.00 0.00 N ATOM 581 CA CYS A 40 -5.033 -0.278 -1.476 1.00 0.00 C ATOM 582 C CYS A 40 -5.520 -1.591 -0.874 1.00 0.00 C ATOM 583 O CYS A 40 -5.830 -1.674 0.318 1.00 0.00 O ATOM 584 CB CYS A 40 -3.715 0.141 -0.822 1.00 0.00 C ATOM 585 SG CYS A 40 -2.326 -0.976 -1.197 1.00 0.00 S ATOM 0 H CYS A 40 -5.765 1.536 -0.727 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.858 -0.420 -2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.460 1.148 -1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.853 0.185 0.258 1.00 0.00 H new ATOM 590 N VAL A 41 -5.587 -2.611 -1.710 1.00 0.00 N ATOM 591 CA VAL A 41 -6.031 -3.928 -1.290 1.00 0.00 C ATOM 592 C VAL A 41 -5.023 -4.969 -1.761 1.00 0.00 C ATOM 593 O VAL A 41 -4.474 -4.858 -2.856 1.00 0.00 O ATOM 594 CB VAL A 41 -7.437 -4.259 -1.853 1.00 0.00 C ATOM 595 CG1 VAL A 41 -7.899 -5.636 -1.406 1.00 0.00 C ATOM 596 CG2 VAL A 41 -8.453 -3.204 -1.441 1.00 0.00 C ATOM 0 H VAL A 41 -5.336 -2.551 -2.697 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.099 -3.940 -0.202 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.361 -4.260 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.888 -5.839 -1.817 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.196 -6.389 -1.763 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.945 -5.669 -0.317 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.430 -3.461 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.514 -3.162 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.144 -2.232 -1.825 1.00 0.00 H new ATOM 606 N CYS A 42 -4.763 -5.964 -0.934 1.00 0.00 N ATOM 607 CA CYS A 42 -3.808 -6.996 -1.283 1.00 0.00 C ATOM 608 C CYS A 42 -4.385 -7.956 -2.313 1.00 0.00 C ATOM 609 O CYS A 42 -5.436 -8.567 -2.102 1.00 0.00 O ATOM 610 CB CYS A 42 -3.354 -7.744 -0.033 1.00 0.00 C ATOM 611 SG CYS A 42 -2.349 -6.720 1.083 1.00 0.00 S ATOM 0 H CYS A 42 -5.199 -6.079 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.939 -6.516 -1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.230 -8.106 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.778 -8.620 -0.330 1.00 0.00 H new ATOM 616 N ARG A 43 -3.681 -8.083 -3.425 1.00 0.00 N ATOM 617 CA ARG A 43 -4.079 -8.958 -4.511 1.00 0.00 C ATOM 618 C ARG A 43 -2.855 -9.283 -5.349 1.00 0.00 C ATOM 619 O ARG A 43 -2.968 -10.077 -6.303 1.00 0.00 O ATOM 620 CB ARG A 43 -5.168 -8.309 -5.379 1.00 0.00 C ATOM 621 CG ARG A 43 -4.784 -6.959 -5.976 1.00 0.00 C ATOM 622 CD ARG A 43 -5.851 -6.430 -6.931 1.00 0.00 C ATOM 623 NE ARG A 43 -6.163 -7.370 -8.012 1.00 0.00 N ATOM 624 CZ ARG A 43 -7.168 -8.252 -7.975 1.00 0.00 C ATOM 625 NH1 ARG A 43 -8.041 -8.232 -6.971 1.00 0.00 N ATOM 626 NH2 ARG A 43 -7.321 -9.128 -8.963 1.00 0.00 N ATOM 627 OXT ARG A 43 -1.776 -8.749 -5.026 1.00 0.00 O ATOM 0 H ARG A 43 -2.812 -7.578 -3.599 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.499 -9.874 -4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.422 -8.991 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.067 -8.182 -4.776 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.628 -6.239 -5.173 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.837 -7.054 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.760 -6.215 -6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -5.512 -5.488 -7.362 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.576 -7.350 -8.846 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.945 -7.542 -6.226 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.806 -8.906 -6.947 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.672 -9.128 -9.750 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -8.087 -9.800 -8.934 1.00 0.00 H new TER 641 ARG A 43