USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0388 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 130:sc= -1.25 USER MOD Single : A 42 MET CE :methyl 158:sc= -0.0749 (180deg=-0.925) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -13.986 -15.854 -14.082 1.00 0.00 N ATOM 2 CA GLU A 1 -12.631 -15.350 -14.441 1.00 0.00 C ATOM 3 C GLU A 1 -11.600 -16.460 -14.229 1.00 0.00 C ATOM 4 O GLU A 1 -11.177 -16.724 -13.121 1.00 0.00 O ATOM 5 CB GLU A 1 -12.280 -14.153 -13.555 1.00 0.00 C ATOM 6 CG GLU A 1 -12.422 -12.861 -14.362 1.00 0.00 C ATOM 7 CD GLU A 1 -13.871 -12.373 -14.293 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.204 -11.701 -13.331 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.623 -12.680 -15.203 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.687 -15.099 -14.226 1.00 0.00 H new ATOM 0 H2 GLU A 1 -14.225 -16.668 -14.684 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.994 -16.148 -13.084 1.00 0.00 H new ATOM 0 HA GLU A 1 -12.624 -15.043 -15.487 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.937 -14.125 -12.686 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.261 -14.250 -13.181 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.751 -12.098 -13.968 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.134 -13.034 -15.399 1.00 0.00 H new ATOM 18 N ASP A 2 -11.192 -17.114 -15.282 1.00 0.00 N ATOM 19 CA ASP A 2 -10.188 -18.206 -15.139 1.00 0.00 C ATOM 20 C ASP A 2 -8.922 -17.837 -15.913 1.00 0.00 C ATOM 21 O ASP A 2 -8.974 -17.498 -17.079 1.00 0.00 O ATOM 22 CB ASP A 2 -10.766 -19.509 -15.698 1.00 0.00 C ATOM 23 CG ASP A 2 -12.224 -19.651 -15.258 1.00 0.00 C ATOM 24 OD1 ASP A 2 -12.480 -19.524 -14.072 1.00 0.00 O ATOM 25 OD2 ASP A 2 -13.060 -19.887 -16.114 1.00 0.00 O ATOM 0 H ASP A 2 -11.511 -16.939 -16.235 1.00 0.00 H new ATOM 0 HA ASP A 2 -9.945 -18.340 -14.085 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.702 -19.510 -16.786 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.184 -20.359 -15.343 1.00 0.00 H new ATOM 30 N ASN A 3 -7.784 -17.898 -15.277 1.00 0.00 N ATOM 31 CA ASN A 3 -6.520 -17.548 -15.984 1.00 0.00 C ATOM 32 C ASN A 3 -5.319 -17.938 -15.119 1.00 0.00 C ATOM 33 O ASN A 3 -4.437 -18.652 -15.553 1.00 0.00 O ATOM 34 CB ASN A 3 -6.485 -16.043 -16.251 1.00 0.00 C ATOM 35 CG ASN A 3 -6.035 -15.791 -17.691 1.00 0.00 C ATOM 36 OD1 ASN A 3 -6.830 -15.426 -18.534 1.00 0.00 O ATOM 37 ND2 ASN A 3 -4.783 -15.972 -18.012 1.00 0.00 N ATOM 0 H ASN A 3 -7.675 -18.174 -14.301 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.475 -18.089 -16.929 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.472 -15.611 -16.086 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.803 -15.555 -15.555 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.473 -15.807 -18.970 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.114 -16.278 -17.305 1.00 0.00 H new ATOM 44 N CYS A 4 -5.277 -17.477 -13.898 1.00 0.00 N ATOM 45 CA CYS A 4 -4.130 -17.825 -13.012 1.00 0.00 C ATOM 46 C CYS A 4 -4.165 -19.322 -12.691 1.00 0.00 C ATOM 47 O CYS A 4 -4.638 -20.124 -13.471 1.00 0.00 O ATOM 48 CB CYS A 4 -4.212 -17.001 -11.717 1.00 0.00 C ATOM 49 SG CYS A 4 -5.438 -17.715 -10.585 1.00 0.00 S ATOM 0 H CYS A 4 -5.986 -16.876 -13.477 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.193 -17.595 -13.519 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.235 -16.974 -11.234 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.481 -15.971 -11.951 1.00 0.00 H new ATOM 54 N ILE A 5 -3.665 -19.703 -11.546 1.00 0.00 N ATOM 55 CA ILE A 5 -3.668 -21.145 -11.174 1.00 0.00 C ATOM 56 C ILE A 5 -5.055 -21.534 -10.658 1.00 0.00 C ATOM 57 O ILE A 5 -5.265 -21.690 -9.472 1.00 0.00 O ATOM 58 CB ILE A 5 -2.632 -21.390 -10.076 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.266 -20.882 -10.537 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.545 -22.889 -9.783 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.232 -21.130 -9.438 1.00 0.00 C ATOM 0 H ILE A 5 -3.255 -19.077 -10.853 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.421 -21.747 -12.049 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.930 -20.858 -9.172 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.967 -21.391 -11.454 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.320 -19.818 -10.766 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.807 -23.065 -9.001 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.518 -23.252 -9.452 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.248 -23.420 -10.688 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.742 -20.768 -9.767 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.529 -20.601 -8.533 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.171 -22.198 -9.230 1.00 0.00 H new ATOM 73 N ALA A 6 -6.003 -21.693 -11.540 1.00 0.00 N ATOM 74 CA ALA A 6 -7.375 -22.071 -11.098 1.00 0.00 C ATOM 75 C ALA A 6 -7.531 -23.591 -11.179 1.00 0.00 C ATOM 76 O ALA A 6 -8.626 -24.115 -11.139 1.00 0.00 O ATOM 77 CB ALA A 6 -8.407 -21.405 -12.011 1.00 0.00 C ATOM 0 H ALA A 6 -5.887 -21.578 -12.547 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.532 -21.740 -10.071 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.411 -21.681 -11.688 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.294 -20.322 -11.959 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.252 -21.737 -13.038 1.00 0.00 H new ATOM 83 N GLU A 7 -6.442 -24.300 -11.292 1.00 0.00 N ATOM 84 CA GLU A 7 -6.522 -25.782 -11.376 1.00 0.00 C ATOM 85 C GLU A 7 -6.588 -26.373 -9.966 1.00 0.00 C ATOM 86 O GLU A 7 -6.057 -25.817 -9.026 1.00 0.00 O ATOM 87 CB GLU A 7 -5.279 -26.311 -12.092 1.00 0.00 C ATOM 88 CG GLU A 7 -5.486 -26.223 -13.605 1.00 0.00 C ATOM 89 CD GLU A 7 -4.854 -27.443 -14.277 1.00 0.00 C ATOM 90 OE1 GLU A 7 -3.977 -28.040 -13.675 1.00 0.00 O ATOM 91 OE2 GLU A 7 -5.258 -27.760 -15.385 1.00 0.00 O ATOM 0 H GLU A 7 -5.499 -23.914 -11.330 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.416 -26.069 -11.929 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.403 -25.731 -11.800 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.090 -27.344 -11.800 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.550 -26.178 -13.835 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.037 -25.308 -13.992 1.00 0.00 H new ATOM 98 N ASP A 8 -7.236 -27.494 -9.812 1.00 0.00 N ATOM 99 CA ASP A 8 -7.334 -28.116 -8.462 1.00 0.00 C ATOM 100 C ASP A 8 -5.939 -28.543 -8.001 1.00 0.00 C ATOM 101 O ASP A 8 -5.257 -29.292 -8.671 1.00 0.00 O ATOM 102 CB ASP A 8 -8.246 -29.344 -8.527 1.00 0.00 C ATOM 103 CG ASP A 8 -9.630 -28.925 -9.027 1.00 0.00 C ATOM 104 OD1 ASP A 8 -9.696 -28.298 -10.071 1.00 0.00 O ATOM 105 OD2 ASP A 8 -10.600 -29.239 -8.357 1.00 0.00 O ATOM 0 H ASP A 8 -7.701 -28.006 -10.562 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.749 -27.395 -7.758 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.818 -30.093 -9.193 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.327 -29.803 -7.542 1.00 0.00 H new ATOM 110 N TYR A 9 -5.510 -28.069 -6.864 1.00 0.00 N ATOM 111 CA TYR A 9 -4.158 -28.450 -6.363 1.00 0.00 C ATOM 112 C TYR A 9 -3.094 -27.957 -7.346 1.00 0.00 C ATOM 113 O TYR A 9 -1.983 -28.448 -7.369 1.00 0.00 O ATOM 114 CB TYR A 9 -4.068 -29.971 -6.237 1.00 0.00 C ATOM 115 CG TYR A 9 -5.090 -30.460 -5.211 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.436 -30.466 -5.513 1.00 0.00 C ATOM 117 CD2 TYR A 9 -4.680 -30.904 -3.972 1.00 0.00 C ATOM 118 CE1 TYR A 9 -7.359 -30.912 -4.590 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.602 -31.351 -3.047 1.00 0.00 C ATOM 120 CZ TYR A 9 -6.948 -31.358 -3.349 1.00 0.00 C ATOM 121 OH TYR A 9 -7.870 -31.803 -2.423 1.00 0.00 O ATOM 0 H TYR A 9 -6.035 -27.436 -6.261 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.992 -27.995 -5.386 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.256 -30.438 -7.204 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.063 -30.262 -5.932 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.770 -30.119 -6.480 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.629 -30.902 -3.723 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.410 -30.912 -4.839 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.267 -31.698 -2.080 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.405 -32.080 -1.606 1.00 0.00 H new ATOM 131 N GLY A 10 -3.424 -26.993 -8.161 1.00 0.00 N ATOM 132 CA GLY A 10 -2.428 -26.471 -9.139 1.00 0.00 C ATOM 133 C GLY A 10 -1.180 -25.997 -8.393 1.00 0.00 C ATOM 134 O GLY A 10 -1.254 -25.174 -7.501 1.00 0.00 O ATOM 0 H GLY A 10 -4.340 -26.544 -8.192 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.163 -27.249 -9.855 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.859 -25.648 -9.708 1.00 0.00 H new ATOM 138 N LYS A 11 -0.033 -26.509 -8.749 1.00 0.00 N ATOM 139 CA LYS A 11 1.220 -26.087 -8.059 1.00 0.00 C ATOM 140 C LYS A 11 1.274 -24.560 -7.985 1.00 0.00 C ATOM 141 O LYS A 11 1.129 -23.875 -8.978 1.00 0.00 O ATOM 142 CB LYS A 11 2.429 -26.601 -8.841 1.00 0.00 C ATOM 143 CG LYS A 11 2.716 -28.051 -8.442 1.00 0.00 C ATOM 144 CD LYS A 11 2.217 -28.991 -9.542 1.00 0.00 C ATOM 145 CE LYS A 11 1.683 -30.277 -8.909 1.00 0.00 C ATOM 146 NZ LYS A 11 2.704 -31.356 -9.039 1.00 0.00 N ATOM 0 H LYS A 11 0.091 -27.201 -9.488 1.00 0.00 H new ATOM 0 HA LYS A 11 1.235 -26.500 -7.050 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.236 -26.539 -9.912 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.299 -25.977 -8.637 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.786 -28.192 -8.286 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.223 -28.284 -7.498 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.432 -28.505 -10.122 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.028 -29.222 -10.233 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.449 -30.108 -7.858 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.756 -30.578 -9.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.341 -32.231 -8.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.906 -31.523 -10.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.577 -31.068 -8.554 1.00 0.00 H new ATOM 160 N CYS A 12 1.482 -24.019 -6.815 1.00 0.00 N ATOM 161 CA CYS A 12 1.546 -22.536 -6.681 1.00 0.00 C ATOM 162 C CYS A 12 2.952 -22.117 -6.252 1.00 0.00 C ATOM 163 O CYS A 12 3.879 -22.902 -6.272 1.00 0.00 O ATOM 164 CB CYS A 12 0.539 -22.072 -5.625 1.00 0.00 C ATOM 165 SG CYS A 12 1.001 -22.750 -4.012 1.00 0.00 S ATOM 0 H CYS A 12 1.610 -24.540 -5.947 1.00 0.00 H new ATOM 0 HA CYS A 12 1.307 -22.080 -7.642 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.518 -20.983 -5.581 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.465 -22.400 -5.895 1.00 0.00 H new ATOM 170 N THR A 13 3.112 -20.884 -5.866 1.00 0.00 N ATOM 171 CA THR A 13 4.455 -20.403 -5.433 1.00 0.00 C ATOM 172 C THR A 13 4.287 -19.304 -4.382 1.00 0.00 C ATOM 173 O THR A 13 3.928 -18.186 -4.691 1.00 0.00 O ATOM 174 CB THR A 13 5.209 -19.842 -6.641 1.00 0.00 C ATOM 175 OG1 THR A 13 5.241 -20.820 -7.672 1.00 0.00 O ATOM 176 CG2 THR A 13 6.637 -19.482 -6.232 1.00 0.00 C ATOM 0 H THR A 13 2.370 -20.185 -5.831 1.00 0.00 H new ATOM 0 HA THR A 13 5.019 -21.232 -5.006 1.00 0.00 H new ATOM 0 HB THR A 13 4.702 -18.948 -7.003 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.722 -20.462 -8.447 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.172 -19.083 -7.093 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.611 -18.732 -5.441 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.147 -20.374 -5.869 1.00 0.00 H new ATOM 184 N TRP A 14 4.545 -19.613 -3.140 1.00 0.00 N ATOM 185 CA TRP A 14 4.401 -18.585 -2.071 1.00 0.00 C ATOM 186 C TRP A 14 5.013 -17.266 -2.546 1.00 0.00 C ATOM 187 O TRP A 14 6.217 -17.120 -2.619 1.00 0.00 O ATOM 188 CB TRP A 14 5.124 -19.057 -0.808 1.00 0.00 C ATOM 189 CG TRP A 14 4.098 -19.344 0.291 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.845 -19.779 0.081 1.00 0.00 C ATOM 191 CD2 TRP A 14 4.318 -19.202 1.596 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.340 -19.886 1.311 1.00 0.00 N ATOM 193 CE2 TRP A 14 3.190 -19.547 2.314 1.00 0.00 C ATOM 194 CE3 TRP A 14 5.455 -18.783 2.256 1.00 0.00 C ATOM 195 CZ2 TRP A 14 3.201 -19.473 3.693 1.00 0.00 C ATOM 196 CZ3 TRP A 14 5.466 -18.709 3.634 1.00 0.00 C ATOM 197 CH2 TRP A 14 4.338 -19.054 4.352 1.00 0.00 C ATOM 0 H TRP A 14 4.849 -20.533 -2.820 1.00 0.00 H new ATOM 0 HA TRP A 14 3.344 -18.437 -1.850 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.704 -19.955 -1.022 1.00 0.00 H new ATOM 0 HB3 TRP A 14 5.828 -18.295 -0.473 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.361 -19.992 -0.861 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.385 -20.200 1.485 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.337 -18.513 1.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.319 -19.743 4.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.356 -18.382 4.150 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.346 -18.996 5.430 1.00 0.00 H new ATOM 208 N GLY A 15 4.193 -16.303 -2.870 1.00 0.00 N ATOM 209 CA GLY A 15 4.729 -14.995 -3.340 1.00 0.00 C ATOM 210 C GLY A 15 4.685 -14.948 -4.869 1.00 0.00 C ATOM 211 O GLY A 15 5.551 -14.383 -5.508 1.00 0.00 O ATOM 0 H GLY A 15 3.176 -16.366 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.141 -14.177 -2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.753 -14.862 -2.990 1.00 0.00 H new ATOM 215 N GLY A 16 3.682 -15.537 -5.460 1.00 0.00 N ATOM 216 CA GLY A 16 3.581 -15.527 -6.946 1.00 0.00 C ATOM 217 C GLY A 16 2.107 -15.559 -7.355 1.00 0.00 C ATOM 218 O GLY A 16 1.298 -14.802 -6.856 1.00 0.00 O ATOM 0 H GLY A 16 2.928 -16.025 -4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.062 -14.636 -7.348 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.104 -16.387 -7.363 1.00 0.00 H new ATOM 222 N THR A 17 1.750 -16.429 -8.259 1.00 0.00 N ATOM 223 CA THR A 17 0.328 -16.507 -8.698 1.00 0.00 C ATOM 224 C THR A 17 -0.456 -17.394 -7.729 1.00 0.00 C ATOM 225 O THR A 17 -0.295 -18.598 -7.705 1.00 0.00 O ATOM 226 CB THR A 17 0.261 -17.102 -10.106 1.00 0.00 C ATOM 227 OG1 THR A 17 1.570 -17.174 -10.652 1.00 0.00 O ATOM 228 CG2 THR A 17 -0.616 -16.218 -10.995 1.00 0.00 C ATOM 0 H THR A 17 2.381 -17.089 -8.713 1.00 0.00 H new ATOM 0 HA THR A 17 -0.106 -15.507 -8.706 1.00 0.00 H new ATOM 0 HB THR A 17 -0.168 -18.103 -10.057 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.528 -17.557 -11.553 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.663 -16.643 -11.998 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.621 -16.164 -10.576 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.190 -15.216 -11.045 1.00 0.00 H new ATOM 236 N LYS A 18 -1.305 -16.809 -6.930 1.00 0.00 N ATOM 237 CA LYS A 18 -2.099 -17.618 -5.961 1.00 0.00 C ATOM 238 C LYS A 18 -3.320 -18.208 -6.662 1.00 0.00 C ATOM 239 O LYS A 18 -3.409 -18.233 -7.873 1.00 0.00 O ATOM 240 CB LYS A 18 -2.566 -16.728 -4.810 1.00 0.00 C ATOM 241 CG LYS A 18 -2.374 -17.465 -3.482 1.00 0.00 C ATOM 242 CD LYS A 18 -1.780 -16.505 -2.449 1.00 0.00 C ATOM 243 CE LYS A 18 -2.883 -15.592 -1.906 1.00 0.00 C ATOM 244 NZ LYS A 18 -2.338 -14.221 -1.704 1.00 0.00 N ATOM 0 H LYS A 18 -1.484 -15.805 -6.906 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.474 -18.423 -5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.001 -15.796 -4.805 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.615 -16.464 -4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.329 -17.853 -3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.714 -18.321 -3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.325 -17.067 -1.634 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.990 -15.908 -2.904 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.721 -15.563 -2.602 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.265 -15.986 -0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.087 -13.601 -1.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.552 -14.257 -1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.994 -13.847 -2.611 1.00 0.00 H new ATOM 258 N CYS A 19 -4.261 -18.682 -5.899 1.00 0.00 N ATOM 259 CA CYS A 19 -5.487 -19.277 -6.500 1.00 0.00 C ATOM 260 C CYS A 19 -6.404 -18.156 -6.995 1.00 0.00 C ATOM 261 O CYS A 19 -6.558 -17.139 -6.348 1.00 0.00 O ATOM 262 CB CYS A 19 -6.224 -20.103 -5.443 1.00 0.00 C ATOM 263 SG CYS A 19 -6.343 -21.824 -5.991 1.00 0.00 S ATOM 0 H CYS A 19 -4.235 -18.684 -4.879 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.208 -19.919 -7.335 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.695 -20.050 -4.491 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.221 -19.694 -5.277 1.00 0.00 H new ATOM 268 N CYS A 20 -7.013 -18.328 -8.137 1.00 0.00 N ATOM 269 CA CYS A 20 -7.916 -17.266 -8.660 1.00 0.00 C ATOM 270 C CYS A 20 -9.110 -17.111 -7.717 1.00 0.00 C ATOM 271 O CYS A 20 -9.450 -16.023 -7.301 1.00 0.00 O ATOM 272 CB CYS A 20 -8.411 -17.652 -10.056 1.00 0.00 C ATOM 273 SG CYS A 20 -7.220 -17.084 -11.295 1.00 0.00 S ATOM 0 H CYS A 20 -6.924 -19.155 -8.728 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.373 -16.323 -8.721 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.535 -18.733 -10.124 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.388 -17.206 -10.244 1.00 0.00 H new ATOM 278 N ARG A 21 -9.747 -18.196 -7.379 1.00 0.00 N ATOM 279 CA ARG A 21 -10.915 -18.121 -6.465 1.00 0.00 C ATOM 280 C ARG A 21 -10.500 -17.422 -5.168 1.00 0.00 C ATOM 281 O ARG A 21 -11.327 -16.946 -4.416 1.00 0.00 O ATOM 282 CB ARG A 21 -11.410 -19.533 -6.147 1.00 0.00 C ATOM 283 CG ARG A 21 -11.713 -20.277 -7.450 1.00 0.00 C ATOM 284 CD ARG A 21 -13.159 -20.004 -7.870 1.00 0.00 C ATOM 285 NE ARG A 21 -13.918 -21.285 -7.900 1.00 0.00 N ATOM 286 CZ ARG A 21 -14.668 -21.576 -8.929 1.00 0.00 C ATOM 287 NH1 ARG A 21 -15.802 -20.956 -9.106 1.00 0.00 N ATOM 288 NH2 ARG A 21 -14.282 -22.486 -9.781 1.00 0.00 N ATOM 0 H ARG A 21 -9.507 -19.134 -7.699 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.715 -17.557 -6.944 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.656 -20.073 -5.575 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -12.306 -19.484 -5.528 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.028 -19.953 -8.234 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.559 -21.347 -7.314 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.626 -19.308 -7.173 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.181 -19.533 -8.853 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.852 -21.935 -7.117 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -16.103 -20.244 -8.441 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -16.388 -21.183 -9.910 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.395 -22.970 -9.643 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.868 -22.713 -10.585 1.00 0.00 H new ATOM 302 N GLY A 22 -9.224 -17.359 -4.901 1.00 0.00 N ATOM 303 CA GLY A 22 -8.754 -16.692 -3.654 1.00 0.00 C ATOM 304 C GLY A 22 -8.564 -17.743 -2.559 1.00 0.00 C ATOM 305 O GLY A 22 -9.156 -17.665 -1.500 1.00 0.00 O ATOM 0 H GLY A 22 -8.486 -17.741 -5.493 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.816 -16.169 -3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.478 -15.943 -3.333 1.00 0.00 H new ATOM 309 N ARG A 23 -7.742 -18.727 -2.803 1.00 0.00 N ATOM 310 CA ARG A 23 -7.517 -19.782 -1.774 1.00 0.00 C ATOM 311 C ARG A 23 -6.018 -19.886 -1.465 1.00 0.00 C ATOM 312 O ARG A 23 -5.195 -19.712 -2.342 1.00 0.00 O ATOM 313 CB ARG A 23 -8.022 -21.125 -2.303 1.00 0.00 C ATOM 314 CG ARG A 23 -9.465 -20.970 -2.787 1.00 0.00 C ATOM 315 CD ARG A 23 -10.094 -22.353 -2.966 1.00 0.00 C ATOM 316 NE ARG A 23 -11.446 -22.369 -2.341 1.00 0.00 N ATOM 317 CZ ARG A 23 -12.509 -22.217 -3.081 1.00 0.00 C ATOM 318 NH1 ARG A 23 -12.588 -22.812 -4.241 1.00 0.00 N ATOM 319 NH2 ARG A 23 -13.495 -21.471 -2.664 1.00 0.00 N ATOM 0 H ARG A 23 -7.217 -18.846 -3.669 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.058 -19.522 -0.864 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.388 -21.468 -3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.969 -21.880 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.041 -20.387 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.487 -20.424 -3.730 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.169 -22.596 -4.026 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.461 -23.114 -2.509 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.540 -22.499 -1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.818 -23.396 -4.568 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.420 -22.693 -4.820 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.435 -21.006 -1.758 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.326 -21.353 -3.244 1.00 0.00 H new ATOM 333 N PRO A 24 -5.709 -20.167 -0.223 1.00 0.00 N ATOM 334 CA PRO A 24 -4.313 -20.300 0.230 1.00 0.00 C ATOM 335 C PRO A 24 -3.646 -21.502 -0.444 1.00 0.00 C ATOM 336 O PRO A 24 -4.184 -22.090 -1.361 1.00 0.00 O ATOM 337 CB PRO A 24 -4.411 -20.524 1.745 1.00 0.00 C ATOM 338 CG PRO A 24 -5.915 -20.605 2.112 1.00 0.00 C ATOM 339 CD PRO A 24 -6.725 -20.366 0.828 1.00 0.00 C ATOM 0 HA PRO A 24 -3.714 -19.424 -0.020 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.898 -21.442 2.030 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.929 -19.709 2.284 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.152 -21.580 2.538 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.165 -19.859 2.866 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.368 -21.216 0.601 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.372 -19.494 0.924 1.00 0.00 H new ATOM 347 N CYS A 25 -2.478 -21.872 0.007 1.00 0.00 N ATOM 348 CA CYS A 25 -1.775 -23.035 -0.604 1.00 0.00 C ATOM 349 C CYS A 25 -1.244 -23.948 0.504 1.00 0.00 C ATOM 350 O CYS A 25 -1.005 -23.517 1.615 1.00 0.00 O ATOM 351 CB CYS A 25 -0.607 -22.534 -1.457 1.00 0.00 C ATOM 352 SG CYS A 25 -0.766 -23.190 -3.136 1.00 0.00 S ATOM 0 H CYS A 25 -1.980 -21.418 0.773 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.470 -23.592 -1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.600 -21.444 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.340 -22.850 -1.019 1.00 0.00 H new ATOM 357 N ARG A 26 -1.058 -25.206 0.211 1.00 0.00 N ATOM 358 CA ARG A 26 -0.543 -26.144 1.249 1.00 0.00 C ATOM 359 C ARG A 26 0.784 -26.748 0.780 1.00 0.00 C ATOM 360 O ARG A 26 0.868 -27.337 -0.279 1.00 0.00 O ATOM 361 CB ARG A 26 -1.562 -27.264 1.474 1.00 0.00 C ATOM 362 CG ARG A 26 -1.570 -27.656 2.953 1.00 0.00 C ATOM 363 CD ARG A 26 -1.253 -29.148 3.088 1.00 0.00 C ATOM 364 NE ARG A 26 -2.041 -29.725 4.214 1.00 0.00 N ATOM 365 CZ ARG A 26 -3.128 -30.404 3.970 1.00 0.00 C ATOM 366 NH1 ARG A 26 -3.871 -30.099 2.940 1.00 0.00 N ATOM 367 NH2 ARG A 26 -3.475 -31.387 4.756 1.00 0.00 N ATOM 0 H ARG A 26 -1.240 -25.625 -0.701 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.385 -25.602 2.182 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.555 -26.934 1.169 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.311 -28.128 0.859 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.835 -27.066 3.500 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.544 -27.439 3.392 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.492 -29.667 2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.187 -29.289 3.266 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.730 -29.589 5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.601 -29.330 2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.721 -30.630 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.896 -31.625 5.562 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.325 -31.917 4.565 1.00 0.00 H new ATOM 381 N CYS A 27 1.820 -26.607 1.561 1.00 0.00 N ATOM 382 CA CYS A 27 3.139 -27.174 1.159 1.00 0.00 C ATOM 383 C CYS A 27 3.278 -28.592 1.714 1.00 0.00 C ATOM 384 O CYS A 27 2.339 -29.160 2.237 1.00 0.00 O ATOM 385 CB CYS A 27 4.262 -26.296 1.716 1.00 0.00 C ATOM 386 SG CYS A 27 4.137 -24.635 1.007 1.00 0.00 S ATOM 0 H CYS A 27 1.810 -26.124 2.459 1.00 0.00 H new ATOM 0 HA CYS A 27 3.204 -27.203 0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.194 -26.245 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.232 -26.733 1.478 1.00 0.00 H new ATOM 391 N SER A 28 4.444 -29.168 1.604 1.00 0.00 N ATOM 392 CA SER A 28 4.646 -30.551 2.125 1.00 0.00 C ATOM 393 C SER A 28 5.301 -30.493 3.506 1.00 0.00 C ATOM 394 O SER A 28 6.168 -31.283 3.822 1.00 0.00 O ATOM 395 CB SER A 28 5.550 -31.329 1.166 1.00 0.00 C ATOM 396 OG SER A 28 4.960 -32.587 0.873 1.00 0.00 O ATOM 0 H SER A 28 5.266 -28.741 1.176 1.00 0.00 H new ATOM 0 HA SER A 28 3.680 -31.050 2.205 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.697 -30.762 0.247 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.534 -31.472 1.613 1.00 0.00 H new ATOM 0 HG SER A 28 5.538 -33.084 0.258 1.00 0.00 H new ATOM 402 N MET A 29 4.893 -29.558 4.328 1.00 0.00 N ATOM 403 CA MET A 29 5.482 -29.434 5.696 1.00 0.00 C ATOM 404 C MET A 29 6.791 -28.641 5.629 1.00 0.00 C ATOM 405 O MET A 29 7.048 -27.786 6.453 1.00 0.00 O ATOM 406 CB MET A 29 5.754 -30.824 6.278 1.00 0.00 C ATOM 407 CG MET A 29 5.733 -30.750 7.806 1.00 0.00 C ATOM 408 SD MET A 29 5.566 -32.418 8.490 1.00 0.00 S ATOM 409 CE MET A 29 7.085 -32.413 9.475 1.00 0.00 C ATOM 0 H MET A 29 4.172 -28.871 4.108 1.00 0.00 H new ATOM 0 HA MET A 29 4.774 -28.909 6.338 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.002 -31.530 5.927 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.721 -31.191 5.934 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.649 -30.286 8.171 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.905 -30.124 8.139 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.186 -33.367 9.993 1.00 0.00 H new ATOM 0 HE2 MET A 29 7.943 -32.264 8.820 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.042 -31.605 10.206 1.00 0.00 H new ATOM 419 N ILE A 30 7.621 -28.914 4.659 1.00 0.00 N ATOM 420 CA ILE A 30 8.908 -28.171 4.551 1.00 0.00 C ATOM 421 C ILE A 30 8.814 -27.147 3.417 1.00 0.00 C ATOM 422 O ILE A 30 9.788 -26.854 2.753 1.00 0.00 O ATOM 423 CB ILE A 30 10.043 -29.153 4.255 1.00 0.00 C ATOM 424 CG1 ILE A 30 9.556 -30.218 3.270 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.486 -29.828 5.554 1.00 0.00 C ATOM 426 CD1 ILE A 30 10.732 -31.104 2.853 1.00 0.00 C ATOM 0 H ILE A 30 7.464 -29.618 3.938 1.00 0.00 H new ATOM 0 HA ILE A 30 9.108 -27.657 5.491 1.00 0.00 H new ATOM 0 HB ILE A 30 10.884 -28.613 3.820 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.776 -30.824 3.730 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.116 -29.743 2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.295 -30.528 5.343 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.835 -29.071 6.257 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.644 -30.367 5.989 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.385 -31.863 2.151 1.00 0.00 H new ATOM 0 HD12 ILE A 30 11.498 -30.492 2.376 1.00 0.00 H new ATOM 0 HD13 ILE A 30 11.152 -31.589 3.734 1.00 0.00 H new ATOM 438 N GLY A 31 7.652 -26.597 3.193 1.00 0.00 N ATOM 439 CA GLY A 31 7.503 -25.594 2.102 1.00 0.00 C ATOM 440 C GLY A 31 8.158 -26.132 0.827 1.00 0.00 C ATOM 441 O GLY A 31 9.143 -25.600 0.353 1.00 0.00 O ATOM 0 H GLY A 31 6.801 -26.799 3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.448 -25.388 1.923 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.967 -24.652 2.393 1.00 0.00 H new ATOM 445 N THR A 32 7.620 -27.182 0.271 1.00 0.00 N ATOM 446 CA THR A 32 8.212 -27.752 -0.971 1.00 0.00 C ATOM 447 C THR A 32 7.092 -28.161 -1.930 1.00 0.00 C ATOM 448 O THR A 32 6.196 -28.901 -1.575 1.00 0.00 O ATOM 449 CB THR A 32 9.054 -28.980 -0.618 1.00 0.00 C ATOM 450 OG1 THR A 32 8.268 -29.890 0.140 1.00 0.00 O ATOM 451 CG2 THR A 32 10.270 -28.547 0.202 1.00 0.00 C ATOM 0 H THR A 32 6.796 -27.670 0.623 1.00 0.00 H new ATOM 0 HA THR A 32 8.844 -27.003 -1.448 1.00 0.00 H new ATOM 0 HB THR A 32 9.390 -29.466 -1.534 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.806 -30.678 0.365 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.870 -29.422 0.453 1.00 0.00 H new ATOM 0 HG22 THR A 32 10.872 -27.850 -0.381 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.936 -28.060 1.118 1.00 0.00 H new ATOM 459 N ASN A 33 7.136 -27.685 -3.144 1.00 0.00 N ATOM 460 CA ASN A 33 6.076 -28.046 -4.127 1.00 0.00 C ATOM 461 C ASN A 33 4.698 -27.877 -3.482 1.00 0.00 C ATOM 462 O ASN A 33 3.967 -28.830 -3.301 1.00 0.00 O ATOM 463 CB ASN A 33 6.259 -29.500 -4.564 1.00 0.00 C ATOM 464 CG ASN A 33 7.051 -29.541 -5.873 1.00 0.00 C ATOM 465 OD1 ASN A 33 6.541 -29.966 -6.891 1.00 0.00 O ATOM 466 ND2 ASN A 33 8.282 -29.112 -5.889 1.00 0.00 N ATOM 0 H ASN A 33 7.861 -27.061 -3.498 1.00 0.00 H new ATOM 0 HA ASN A 33 6.152 -27.392 -4.996 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.784 -30.060 -3.791 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.288 -29.976 -4.699 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.818 -29.133 -6.757 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.709 -28.756 -5.034 1.00 0.00 H new ATOM 473 N CYS A 34 4.337 -26.672 -3.136 1.00 0.00 N ATOM 474 CA CYS A 34 3.007 -26.446 -2.505 1.00 0.00 C ATOM 475 C CYS A 34 1.932 -26.422 -3.593 1.00 0.00 C ATOM 476 O CYS A 34 2.216 -26.191 -4.753 1.00 0.00 O ATOM 477 CB CYS A 34 3.014 -25.109 -1.761 1.00 0.00 C ATOM 478 SG CYS A 34 4.611 -24.886 -0.940 1.00 0.00 S ATOM 0 H CYS A 34 4.906 -25.835 -3.263 1.00 0.00 H new ATOM 0 HA CYS A 34 2.795 -27.249 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.834 -24.291 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.209 -25.085 -1.027 1.00 0.00 H new ATOM 483 N GLU A 35 0.700 -26.658 -3.235 1.00 0.00 N ATOM 484 CA GLU A 35 -0.385 -26.647 -4.257 1.00 0.00 C ATOM 485 C GLU A 35 -1.642 -26.007 -3.664 1.00 0.00 C ATOM 486 O GLU A 35 -1.997 -26.250 -2.526 1.00 0.00 O ATOM 487 CB GLU A 35 -0.714 -28.082 -4.705 1.00 0.00 C ATOM 488 CG GLU A 35 0.274 -29.077 -4.084 1.00 0.00 C ATOM 489 CD GLU A 35 0.184 -30.415 -4.822 1.00 0.00 C ATOM 490 OE1 GLU A 35 -0.791 -31.119 -4.614 1.00 0.00 O ATOM 491 OE2 GLU A 35 1.091 -30.712 -5.582 1.00 0.00 O ATOM 0 H GLU A 35 0.398 -26.858 -2.281 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.046 -26.072 -5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.731 -28.338 -4.409 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.672 -28.149 -5.792 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.289 -28.684 -4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.049 -29.217 -3.027 1.00 0.00 H new ATOM 498 N CYS A 36 -2.316 -25.189 -4.425 1.00 0.00 N ATOM 499 CA CYS A 36 -3.550 -24.533 -3.907 1.00 0.00 C ATOM 500 C CYS A 36 -4.513 -25.604 -3.394 1.00 0.00 C ATOM 501 O CYS A 36 -4.786 -26.577 -4.067 1.00 0.00 O ATOM 502 CB CYS A 36 -4.214 -23.745 -5.040 1.00 0.00 C ATOM 503 SG CYS A 36 -5.683 -22.895 -4.411 1.00 0.00 S ATOM 0 H CYS A 36 -2.065 -24.946 -5.384 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.295 -23.855 -3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.512 -23.021 -5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.491 -24.419 -5.851 1.00 0.00 H new ATOM 508 N THR A 37 -5.033 -25.438 -2.207 1.00 0.00 N ATOM 509 CA THR A 37 -5.976 -26.455 -1.666 1.00 0.00 C ATOM 510 C THR A 37 -7.373 -25.838 -1.522 1.00 0.00 C ATOM 511 O THR A 37 -7.533 -24.834 -0.858 1.00 0.00 O ATOM 512 CB THR A 37 -5.493 -26.918 -0.290 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.297 -26.230 0.047 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.230 -28.424 -0.319 1.00 0.00 C ATOM 0 H THR A 37 -4.846 -24.646 -1.593 1.00 0.00 H new ATOM 0 HA THR A 37 -6.018 -27.304 -2.349 1.00 0.00 H new ATOM 0 HB THR A 37 -6.258 -26.701 0.456 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.381 -25.850 0.946 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.886 -28.752 0.662 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.150 -28.949 -0.575 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.466 -28.646 -1.064 1.00 0.00 H new ATOM 522 N PRO A 38 -8.346 -26.453 -2.150 1.00 0.00 N ATOM 523 CA PRO A 38 -9.736 -25.968 -2.096 1.00 0.00 C ATOM 524 C PRO A 38 -10.261 -26.037 -0.659 1.00 0.00 C ATOM 525 O PRO A 38 -9.764 -26.789 0.157 1.00 0.00 O ATOM 526 CB PRO A 38 -10.522 -26.924 -3.000 1.00 0.00 C ATOM 527 CG PRO A 38 -9.531 -27.987 -3.540 1.00 0.00 C ATOM 528 CD PRO A 38 -8.142 -27.663 -2.967 1.00 0.00 C ATOM 0 HA PRO A 38 -9.827 -24.931 -2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.328 -27.401 -2.442 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.983 -26.379 -3.823 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.844 -28.988 -3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.509 -27.971 -4.630 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.760 -28.487 -2.365 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.417 -27.486 -3.762 1.00 0.00 H new ATOM 536 N ARG A 39 -11.264 -25.263 -0.342 1.00 0.00 N ATOM 537 CA ARG A 39 -11.817 -25.290 1.041 1.00 0.00 C ATOM 538 C ARG A 39 -13.050 -24.386 1.119 1.00 0.00 C ATOM 539 O ARG A 39 -13.118 -23.355 0.478 1.00 0.00 O ATOM 540 CB ARG A 39 -10.755 -24.790 2.020 1.00 0.00 C ATOM 541 CG ARG A 39 -10.168 -23.472 1.510 1.00 0.00 C ATOM 542 CD ARG A 39 -9.647 -22.655 2.694 1.00 0.00 C ATOM 543 NE ARG A 39 -10.351 -21.343 2.740 1.00 0.00 N ATOM 544 CZ ARG A 39 -9.809 -20.333 3.366 1.00 0.00 C ATOM 545 NH1 ARG A 39 -9.174 -20.527 4.489 1.00 0.00 N ATOM 546 NH2 ARG A 39 -9.902 -19.131 2.868 1.00 0.00 N ATOM 0 H ARG A 39 -11.723 -24.614 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.101 -26.310 1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.194 -24.646 3.007 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.966 -25.534 2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.359 -23.670 0.807 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.928 -22.907 0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.809 -23.199 3.624 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.572 -22.500 2.598 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.256 -21.233 2.283 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.101 -21.467 4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.751 -19.739 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.398 -18.980 1.990 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.479 -18.342 3.357 1.00 0.00 H new ATOM 560 N LEU A 40 -14.024 -24.763 1.902 1.00 0.00 N ATOM 561 CA LEU A 40 -15.251 -23.926 2.022 1.00 0.00 C ATOM 562 C LEU A 40 -15.875 -24.128 3.404 1.00 0.00 C ATOM 563 O LEU A 40 -17.081 -24.193 3.547 1.00 0.00 O ATOM 564 CB LEU A 40 -16.256 -24.341 0.946 1.00 0.00 C ATOM 565 CG LEU A 40 -16.540 -23.151 0.026 1.00 0.00 C ATOM 566 CD1 LEU A 40 -16.467 -23.607 -1.433 1.00 0.00 C ATOM 567 CD2 LEU A 40 -17.937 -22.601 0.319 1.00 0.00 C ATOM 0 H LEU A 40 -14.023 -25.614 2.464 1.00 0.00 H new ATOM 0 HA LEU A 40 -14.988 -22.876 1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -15.861 -25.176 0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.181 -24.684 1.410 1.00 0.00 H new ATOM 0 HG LEU A 40 -15.799 -22.371 0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.669 -22.761 -2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -15.472 -23.999 -1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -17.208 -24.387 -1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -18.139 -21.754 -0.336 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.679 -23.380 0.144 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -17.990 -22.277 1.358 1.00 0.00 H new ATOM 579 N ILE A 41 -15.068 -24.226 4.424 1.00 0.00 N ATOM 580 CA ILE A 41 -15.621 -24.423 5.796 1.00 0.00 C ATOM 581 C ILE A 41 -15.215 -23.243 6.684 1.00 0.00 C ATOM 582 O ILE A 41 -15.014 -22.141 6.214 1.00 0.00 O ATOM 583 CB ILE A 41 -15.070 -25.722 6.391 1.00 0.00 C ATOM 584 CG1 ILE A 41 -14.797 -26.728 5.271 1.00 0.00 C ATOM 585 CG2 ILE A 41 -16.097 -26.313 7.360 1.00 0.00 C ATOM 586 CD1 ILE A 41 -14.027 -27.924 5.837 1.00 0.00 C ATOM 0 H ILE A 41 -14.051 -24.178 4.368 1.00 0.00 H new ATOM 0 HA ILE A 41 -16.708 -24.482 5.743 1.00 0.00 H new ATOM 0 HB ILE A 41 -14.142 -25.509 6.922 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -15.736 -27.062 4.830 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -14.222 -26.255 4.475 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -15.706 -27.238 7.785 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -16.293 -25.600 8.161 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -17.024 -26.522 6.825 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -13.832 -28.641 5.040 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -13.081 -27.582 6.257 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -14.619 -28.401 6.618 1.00 0.00 H new ATOM 598 N MET A 42 -15.094 -23.465 7.966 1.00 0.00 N ATOM 599 CA MET A 42 -14.701 -22.355 8.881 1.00 0.00 C ATOM 600 C MET A 42 -14.242 -22.935 10.220 1.00 0.00 C ATOM 601 O MET A 42 -14.857 -23.829 10.764 1.00 0.00 O ATOM 602 CB MET A 42 -15.902 -21.433 9.108 1.00 0.00 C ATOM 603 CG MET A 42 -15.525 -20.002 8.721 1.00 0.00 C ATOM 604 SD MET A 42 -17.027 -19.057 8.366 1.00 0.00 S ATOM 605 CE MET A 42 -17.828 -19.288 9.973 1.00 0.00 C ATOM 0 H MET A 42 -15.250 -24.366 8.418 1.00 0.00 H new ATOM 0 HA MET A 42 -13.885 -21.787 8.434 1.00 0.00 H new ATOM 0 HB2 MET A 42 -16.751 -21.770 8.513 1.00 0.00 H new ATOM 0 HB3 MET A 42 -16.210 -21.470 10.153 1.00 0.00 H new ATOM 0 HG2 MET A 42 -14.968 -19.530 9.530 1.00 0.00 H new ATOM 0 HG3 MET A 42 -14.873 -20.010 7.848 1.00 0.00 H new ATOM 0 HE1 MET A 42 -18.562 -18.498 10.131 1.00 0.00 H new ATOM 0 HE2 MET A 42 -18.327 -20.257 9.995 1.00 0.00 H new ATOM 0 HE3 MET A 42 -17.078 -19.249 10.763 1.00 0.00 H new ATOM 615 N GLU A 43 -13.162 -22.430 10.755 1.00 0.00 N ATOM 616 CA GLU A 43 -12.657 -22.948 12.060 1.00 0.00 C ATOM 617 C GLU A 43 -11.219 -22.473 12.263 1.00 0.00 C ATOM 618 O GLU A 43 -10.796 -22.187 13.366 1.00 0.00 O ATOM 619 CB GLU A 43 -12.690 -24.478 12.056 1.00 0.00 C ATOM 620 CG GLU A 43 -12.176 -24.998 10.711 1.00 0.00 C ATOM 621 CD GLU A 43 -11.855 -26.489 10.828 1.00 0.00 C ATOM 622 OE1 GLU A 43 -11.554 -26.926 11.927 1.00 0.00 O ATOM 623 OE2 GLU A 43 -11.917 -27.169 9.817 1.00 0.00 O ATOM 0 H GLU A 43 -12.607 -21.680 10.344 1.00 0.00 H new ATOM 0 HA GLU A 43 -13.288 -22.577 12.868 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -12.075 -24.867 12.867 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -13.707 -24.831 12.229 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.926 -24.836 9.936 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.285 -24.446 10.412 1.00 0.00 H new ATOM 630 N GLY A 44 -10.465 -22.389 11.204 1.00 0.00 N ATOM 631 CA GLY A 44 -9.051 -21.934 11.322 1.00 0.00 C ATOM 632 C GLY A 44 -8.771 -20.885 10.244 1.00 0.00 C ATOM 633 O GLY A 44 -8.782 -21.176 9.065 1.00 0.00 O ATOM 0 H GLY A 44 -10.768 -22.617 10.257 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.873 -21.513 12.312 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.373 -22.780 11.209 1.00 0.00 H new ATOM 637 N LEU A 45 -8.519 -19.667 10.639 1.00 0.00 N ATOM 638 CA LEU A 45 -8.238 -18.603 9.634 1.00 0.00 C ATOM 639 C LEU A 45 -9.546 -18.202 8.948 1.00 0.00 C ATOM 640 O LEU A 45 -10.345 -19.040 8.578 1.00 0.00 O ATOM 641 CB LEU A 45 -7.255 -19.135 8.589 1.00 0.00 C ATOM 642 CG LEU A 45 -6.013 -18.241 8.558 1.00 0.00 C ATOM 643 CD1 LEU A 45 -6.430 -16.799 8.263 1.00 0.00 C ATOM 644 CD2 LEU A 45 -5.308 -18.303 9.914 1.00 0.00 C ATOM 0 H LEU A 45 -8.496 -19.363 11.612 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.803 -17.735 10.130 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.973 -20.160 8.828 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.727 -19.155 7.607 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.333 -18.588 7.779 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.546 -16.162 8.241 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.933 -16.756 7.297 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -7.109 -16.450 9.041 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.423 -17.667 9.893 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.987 -17.956 10.693 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.011 -19.331 10.123 1.00 0.00 H new ATOM 656 N SER A 46 -9.776 -16.930 8.776 1.00 0.00 N ATOM 657 CA SER A 46 -11.035 -16.487 8.114 1.00 0.00 C ATOM 658 C SER A 46 -10.765 -15.239 7.270 1.00 0.00 C ATOM 659 O SER A 46 -9.635 -14.831 7.091 1.00 0.00 O ATOM 660 CB SER A 46 -12.082 -16.162 9.182 1.00 0.00 C ATOM 661 OG SER A 46 -11.658 -15.035 9.934 1.00 0.00 O ATOM 0 H SER A 46 -9.148 -16.180 9.064 1.00 0.00 H new ATOM 0 HA SER A 46 -11.403 -17.285 7.469 1.00 0.00 H new ATOM 0 HB2 SER A 46 -13.044 -15.958 8.713 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.224 -17.019 9.840 1.00 0.00 H new ATOM 0 HG SER A 46 -12.329 -14.826 10.617 1.00 0.00 H new ATOM 667 N PHE A 47 -11.798 -14.632 6.752 1.00 0.00 N ATOM 668 CA PHE A 47 -11.607 -13.412 5.919 1.00 0.00 C ATOM 669 C PHE A 47 -12.946 -12.686 5.772 1.00 0.00 C ATOM 670 O PHE A 47 -13.995 -13.298 5.739 1.00 0.00 O ATOM 671 CB PHE A 47 -11.093 -13.815 4.535 1.00 0.00 C ATOM 672 CG PHE A 47 -12.084 -14.786 3.889 1.00 0.00 C ATOM 673 CD1 PHE A 47 -12.148 -16.103 4.307 1.00 0.00 C ATOM 674 CD2 PHE A 47 -12.931 -14.357 2.884 1.00 0.00 C ATOM 675 CE1 PHE A 47 -13.045 -16.978 3.727 1.00 0.00 C ATOM 676 CE2 PHE A 47 -13.827 -15.232 2.305 1.00 0.00 C ATOM 677 CZ PHE A 47 -13.884 -16.542 2.725 1.00 0.00 C ATOM 0 H PHE A 47 -12.767 -14.929 6.870 1.00 0.00 H new ATOM 0 HA PHE A 47 -10.883 -12.753 6.398 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -10.971 -12.931 3.908 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.112 -14.282 4.621 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -11.492 -16.449 5.092 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -12.891 -13.331 2.550 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -13.089 -18.005 4.059 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -14.485 -14.889 1.521 1.00 0.00 H new ATOM 0 HZ PHE A 47 -14.585 -17.226 2.270 1.00 0.00 H new ATOM 687 N ALA A 48 -12.920 -11.384 5.682 1.00 0.00 N ATOM 688 CA ALA A 48 -14.193 -10.622 5.538 1.00 0.00 C ATOM 689 C ALA A 48 -13.885 -9.131 5.398 1.00 0.00 C ATOM 690 O ALA A 48 -12.744 -8.759 5.621 1.00 0.00 O ATOM 691 CB ALA A 48 -15.066 -10.848 6.774 1.00 0.00 C ATOM 692 OXT ALA A 48 -14.793 -8.386 5.070 1.00 0.00 O ATOM 0 H ALA A 48 -12.073 -10.816 5.702 1.00 0.00 H new ATOM 0 HA ALA A 48 -14.723 -10.967 4.650 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -15.997 -10.291 6.669 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -15.288 -11.910 6.873 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -14.536 -10.504 7.662 1.00 0.00 H new TER 698 ALA A 48