USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 CYS SG : rot -37:sc= -0.19 USER MOD Single : A 12 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00535) USER MOD Single : A 15 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00371) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0376 USER MOD Single : A 33 ASN : amide:sc= -1.02 K(o=-1,f=-0.4) USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0626) USER MOD Single : A 36 THR OG1 : rot 61:sc= 0.768 USER MOD ----------------------------------------------------------------- ATOM 28 N GLU A 3 10.836 7.249 2.664 1.00 0.00 N ATOM 29 CA GLU A 3 11.296 6.497 1.497 1.00 0.00 C ATOM 30 C GLU A 3 10.711 7.049 0.180 1.00 0.00 C ATOM 31 O GLU A 3 11.285 6.847 -0.890 1.00 0.00 O ATOM 32 CB GLU A 3 10.976 5.009 1.690 1.00 0.00 C ATOM 33 CG GLU A 3 11.692 4.369 2.893 1.00 0.00 C ATOM 34 CD GLU A 3 11.174 2.958 3.197 1.00 0.00 C ATOM 35 OE1 GLU A 3 10.875 2.226 2.227 1.00 0.00 O ATOM 36 OE2 GLU A 3 11.085 2.629 4.400 1.00 0.00 O ATOM 0 HA GLU A 3 12.376 6.614 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 3 9.900 4.892 1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.252 4.468 0.785 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.763 4.325 2.694 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.556 5.000 3.771 1.00 0.00 H new ATOM 43 N SER A 4 9.596 7.781 0.290 1.00 0.00 N ATOM 44 CA SER A 4 9.003 8.688 -0.682 1.00 0.00 C ATOM 45 C SER A 4 8.255 7.959 -1.805 1.00 0.00 C ATOM 46 O SER A 4 8.846 7.535 -2.797 1.00 0.00 O ATOM 47 CB SER A 4 10.036 9.696 -1.217 1.00 0.00 C ATOM 48 OG SER A 4 9.390 10.731 -1.930 1.00 0.00 O ATOM 0 H SER A 4 9.039 7.745 1.144 1.00 0.00 H new ATOM 0 HA SER A 4 8.242 9.260 -0.151 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.606 10.117 -0.389 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.748 9.187 -1.867 1.00 0.00 H new ATOM 0 HG SER A 4 10.059 11.365 -2.263 1.00 0.00 H new ATOM 54 N GLY A 5 6.929 7.894 -1.649 1.00 0.00 N ATOM 55 CA GLY A 5 5.920 7.654 -2.665 1.00 0.00 C ATOM 56 C GLY A 5 4.625 8.337 -2.190 1.00 0.00 C ATOM 57 O GLY A 5 4.503 8.621 -1.006 1.00 0.00 O ATOM 0 H GLY A 5 6.507 8.019 -0.729 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.238 8.058 -3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.762 6.585 -2.805 1.00 0.00 H new ATOM 61 N PRO A 6 3.625 8.595 -3.050 1.00 0.00 N ATOM 62 CA PRO A 6 2.261 8.961 -2.642 1.00 0.00 C ATOM 63 C PRO A 6 1.597 7.941 -1.692 1.00 0.00 C ATOM 64 O PRO A 6 0.682 8.290 -0.948 1.00 0.00 O ATOM 65 CB PRO A 6 1.472 9.124 -3.947 1.00 0.00 C ATOM 66 CG PRO A 6 2.563 9.445 -4.969 1.00 0.00 C ATOM 67 CD PRO A 6 3.742 8.595 -4.488 1.00 0.00 C ATOM 0 HA PRO A 6 2.280 9.879 -2.055 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.930 8.215 -4.207 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.736 9.925 -3.877 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.259 9.179 -5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.808 10.507 -4.979 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.692 7.583 -4.890 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.694 9.019 -4.809 1.00 0.00 H new ATOM 75 N CYS A 7 2.099 6.698 -1.695 1.00 0.00 N ATOM 76 CA CYS A 7 1.980 5.688 -0.640 1.00 0.00 C ATOM 77 C CYS A 7 2.201 6.300 0.742 1.00 0.00 C ATOM 78 O CYS A 7 1.416 6.081 1.651 1.00 0.00 O ATOM 79 CB CYS A 7 3.051 4.622 -0.940 1.00 0.00 C ATOM 80 SG CYS A 7 3.020 3.043 -0.061 1.00 0.00 S ATOM 0 H CYS A 7 2.635 6.350 -2.490 1.00 0.00 H new ATOM 0 HA CYS A 7 0.979 5.256 -0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.000 4.401 -2.006 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.024 5.078 -0.755 1.00 0.00 H new ATOM 85 N CYS A 8 3.277 7.065 0.899 1.00 0.00 N ATOM 86 CA CYS A 8 3.545 7.870 2.078 1.00 0.00 C ATOM 87 C CYS A 8 3.149 9.298 1.754 1.00 0.00 C ATOM 88 O CYS A 8 3.886 10.013 1.086 1.00 0.00 O ATOM 89 CB CYS A 8 5.032 7.812 2.398 1.00 0.00 C ATOM 90 SG CYS A 8 5.573 6.210 3.013 1.00 0.00 S ATOM 0 H CYS A 8 4.004 7.142 0.188 1.00 0.00 H new ATOM 0 HA CYS A 8 2.985 7.502 2.937 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.599 8.057 1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.266 8.575 3.141 1.00 0.00 H new ATOM 95 N ARG A 9 1.959 9.681 2.203 1.00 0.00 N ATOM 96 CA ARG A 9 1.121 10.658 1.550 1.00 0.00 C ATOM 97 C ARG A 9 1.832 11.980 1.258 1.00 0.00 C ATOM 98 O ARG A 9 2.040 12.798 2.151 1.00 0.00 O ATOM 99 CB ARG A 9 -0.189 10.814 2.305 1.00 0.00 C ATOM 100 CG ARG A 9 -1.133 11.650 1.451 1.00 0.00 C ATOM 101 CD ARG A 9 -1.432 11.085 0.053 1.00 0.00 C ATOM 102 NE ARG A 9 -2.535 11.804 -0.603 1.00 0.00 N ATOM 103 CZ ARG A 9 -2.443 13.003 -1.210 1.00 0.00 C ATOM 104 NH1 ARG A 9 -1.288 13.686 -1.241 1.00 0.00 N ATOM 105 NH2 ARG A 9 -3.529 13.522 -1.800 1.00 0.00 N ATOM 0 H ARG A 9 1.546 9.305 3.056 1.00 0.00 H new ATOM 0 HA ARG A 9 0.880 10.278 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.627 9.838 2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.018 11.297 3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.075 11.765 1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.707 12.647 1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.537 11.152 -0.565 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.685 10.028 0.135 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.451 11.355 -0.598 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.455 13.299 -0.799 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.244 14.592 -1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.411 13.010 -1.786 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.473 14.429 -2.263 1.00 0.00 H new ATOM 119 N ASN A 10 2.233 12.115 -0.013 1.00 0.00 N ATOM 120 CA ASN A 10 3.239 13.026 -0.553 1.00 0.00 C ATOM 121 C ASN A 10 4.642 12.685 -0.020 1.00 0.00 C ATOM 122 O ASN A 10 5.552 12.382 -0.791 1.00 0.00 O ATOM 123 CB ASN A 10 2.833 14.482 -0.294 1.00 0.00 C ATOM 124 CG ASN A 10 3.637 15.469 -1.145 1.00 0.00 C ATOM 125 OD1 ASN A 10 3.442 15.544 -2.356 1.00 0.00 O ATOM 126 ND2 ASN A 10 4.540 16.230 -0.518 1.00 0.00 N ATOM 0 H ASN A 10 1.824 11.539 -0.749 1.00 0.00 H new ATOM 0 HA ASN A 10 3.290 12.899 -1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.771 14.604 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.976 14.715 0.761 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.096 16.902 -1.047 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.673 16.138 0.489 1.00 0.00 H new ATOM 133 N CYS A 11 4.780 12.708 1.313 1.00 0.00 N ATOM 134 CA CYS A 11 5.919 12.233 2.100 1.00 0.00 C ATOM 135 C CYS A 11 5.479 11.894 3.544 1.00 0.00 C ATOM 136 O CYS A 11 6.310 11.914 4.451 1.00 0.00 O ATOM 137 CB CYS A 11 7.044 13.290 2.039 1.00 0.00 C ATOM 138 SG CYS A 11 8.637 12.952 2.862 1.00 0.00 S ATOM 0 H CYS A 11 4.044 13.087 1.909 1.00 0.00 H new ATOM 0 HA CYS A 11 6.312 11.306 1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.254 13.484 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.648 14.214 2.460 1.00 0.00 H new ATOM 0 HG CYS A 11 8.425 12.307 3.970 1.00 0.00 H new ATOM 143 N LYS A 12 4.188 11.581 3.776 1.00 0.00 N ATOM 144 CA LYS A 12 3.614 11.351 5.105 1.00 0.00 C ATOM 145 C LYS A 12 2.973 9.958 5.180 1.00 0.00 C ATOM 146 O LYS A 12 1.764 9.838 4.980 1.00 0.00 O ATOM 147 CB LYS A 12 2.597 12.463 5.436 1.00 0.00 C ATOM 148 CG LYS A 12 3.176 13.888 5.395 1.00 0.00 C ATOM 149 CD LYS A 12 4.286 14.100 6.438 1.00 0.00 C ATOM 150 CE LYS A 12 4.732 15.567 6.517 1.00 0.00 C ATOM 151 NZ LYS A 12 5.326 16.039 5.254 1.00 0.00 N ATOM 0 H LYS A 12 3.506 11.480 3.024 1.00 0.00 H new ATOM 0 HA LYS A 12 4.408 11.385 5.851 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.767 12.401 4.732 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.187 12.279 6.429 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.573 14.087 4.400 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.376 14.608 5.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.930 13.777 7.416 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.143 13.474 6.187 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.875 16.192 6.769 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.458 15.681 7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.643 17.023 5.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.139 15.439 5.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.616 15.988 4.496 1.00 0.00 H new ATOM 165 N PHE A 13 3.786 8.932 5.497 1.00 0.00 N ATOM 166 CA PHE A 13 3.426 7.534 5.770 1.00 0.00 C ATOM 167 C PHE A 13 1.925 7.318 6.033 1.00 0.00 C ATOM 168 O PHE A 13 1.425 7.735 7.079 1.00 0.00 O ATOM 169 CB PHE A 13 4.276 7.011 6.943 1.00 0.00 C ATOM 170 CG PHE A 13 5.716 6.663 6.588 1.00 0.00 C ATOM 171 CD1 PHE A 13 6.019 5.400 6.034 1.00 0.00 C ATOM 172 CD2 PHE A 13 6.754 7.599 6.803 1.00 0.00 C ATOM 173 CE1 PHE A 13 7.343 5.092 5.666 1.00 0.00 C ATOM 174 CE2 PHE A 13 8.086 7.265 6.481 1.00 0.00 C ATOM 175 CZ PHE A 13 8.379 6.013 5.901 1.00 0.00 C ATOM 0 H PHE A 13 4.793 9.075 5.574 1.00 0.00 H new ATOM 0 HA PHE A 13 3.642 6.963 4.867 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.283 7.764 7.731 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.794 6.124 7.354 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.235 4.670 5.893 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.526 8.571 7.214 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.564 4.143 5.201 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.882 7.968 6.679 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.396 5.763 5.638 1.00 0.00 H new ATOM 185 N LEU A 14 1.213 6.685 5.082 1.00 0.00 N ATOM 186 CA LEU A 14 -0.217 6.401 5.168 1.00 0.00 C ATOM 187 C LEU A 14 -0.552 5.497 6.359 1.00 0.00 C ATOM 188 O LEU A 14 0.304 5.036 7.116 1.00 0.00 O ATOM 189 CB LEU A 14 -0.746 5.787 3.849 1.00 0.00 C ATOM 190 CG LEU A 14 -1.211 6.756 2.757 1.00 0.00 C ATOM 191 CD1 LEU A 14 -1.614 6.023 1.465 1.00 0.00 C ATOM 192 CD2 LEU A 14 -2.386 7.640 3.206 1.00 0.00 C ATOM 0 H LEU A 14 1.634 6.352 4.215 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.721 7.354 5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.041 5.160 3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.581 5.130 4.094 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.349 7.393 2.560 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.937 6.750 0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.760 5.465 1.082 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.432 5.334 1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.672 8.306 2.392 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.234 7.010 3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.086 8.232 4.071 1.00 0.00 H new ATOM 204 N LYS A 15 -1.860 5.303 6.512 1.00 0.00 N ATOM 205 CA LYS A 15 -2.514 4.870 7.741 1.00 0.00 C ATOM 206 C LYS A 15 -2.632 3.340 7.810 1.00 0.00 C ATOM 207 O LYS A 15 -3.703 2.817 8.116 1.00 0.00 O ATOM 208 CB LYS A 15 -3.864 5.606 7.889 1.00 0.00 C ATOM 209 CG LYS A 15 -3.792 7.129 7.651 1.00 0.00 C ATOM 210 CD LYS A 15 -2.788 7.852 8.568 1.00 0.00 C ATOM 211 CE LYS A 15 -2.628 9.336 8.202 1.00 0.00 C ATOM 212 NZ LYS A 15 -3.876 10.099 8.377 1.00 0.00 N ATOM 0 H LYS A 15 -2.520 5.450 5.749 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.900 5.142 8.600 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.577 5.175 7.187 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.254 5.426 8.891 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.519 7.313 6.612 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.782 7.559 7.801 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.120 7.769 9.603 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.819 7.358 8.503 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.847 9.777 8.821 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.298 9.418 7.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.710 11.096 8.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.612 9.708 7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.188 10.032 9.367 1.00 0.00 H new ATOM 226 N GLU A 16 -1.510 2.643 7.550 1.00 0.00 N ATOM 227 CA GLU A 16 -1.302 1.198 7.643 1.00 0.00 C ATOM 228 C GLU A 16 -2.503 0.389 7.135 1.00 0.00 C ATOM 229 O GLU A 16 -3.374 0.007 7.916 1.00 0.00 O ATOM 230 CB GLU A 16 -0.856 0.828 9.071 1.00 0.00 C ATOM 231 CG GLU A 16 -0.442 -0.648 9.192 1.00 0.00 C ATOM 232 CD GLU A 16 0.173 -0.947 10.561 1.00 0.00 C ATOM 233 OE1 GLU A 16 -0.604 -1.304 11.473 1.00 0.00 O ATOM 234 OE2 GLU A 16 1.411 -0.807 10.676 1.00 0.00 O ATOM 0 H GLU A 16 -0.662 3.120 7.246 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.494 0.918 6.967 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.019 1.462 9.363 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.669 1.033 9.767 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.312 -1.285 9.036 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.276 -0.891 8.408 1.00 0.00 H new ATOM 241 N GLY A 17 -2.547 0.153 5.815 1.00 0.00 N ATOM 242 CA GLY A 17 -3.680 -0.413 5.105 1.00 0.00 C ATOM 243 C GLY A 17 -4.414 0.679 4.321 1.00 0.00 C ATOM 244 O GLY A 17 -5.643 0.721 4.361 1.00 0.00 O ATOM 0 H GLY A 17 -1.761 0.362 5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.339 -1.192 4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.363 -0.884 5.812 1.00 0.00 H new ATOM 248 N THR A 18 -3.675 1.544 3.593 1.00 0.00 N ATOM 249 CA THR A 18 -4.248 2.517 2.660 1.00 0.00 C ATOM 250 C THR A 18 -3.479 2.562 1.330 1.00 0.00 C ATOM 251 O THR A 18 -2.257 2.685 1.320 1.00 0.00 O ATOM 252 CB THR A 18 -4.322 3.910 3.280 1.00 0.00 C ATOM 253 OG1 THR A 18 -4.934 3.891 4.557 1.00 0.00 O ATOM 254 CG2 THR A 18 -5.125 4.825 2.347 1.00 0.00 C ATOM 0 H THR A 18 -2.657 1.581 3.642 1.00 0.00 H new ATOM 0 HA THR A 18 -5.263 2.183 2.446 1.00 0.00 H new ATOM 0 HB THR A 18 -3.304 4.279 3.406 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.961 4.801 4.920 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.185 5.824 2.780 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.631 4.879 1.377 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.131 4.424 2.221 1.00 0.00 H new ATOM 262 N ILE A 19 -4.223 2.506 0.216 1.00 0.00 N ATOM 263 CA ILE A 19 -3.764 2.253 -1.150 1.00 0.00 C ATOM 264 C ILE A 19 -2.840 3.352 -1.703 1.00 0.00 C ATOM 265 O ILE A 19 -3.104 4.546 -1.559 1.00 0.00 O ATOM 266 CB ILE A 19 -4.974 2.012 -2.074 1.00 0.00 C ATOM 267 CG1 ILE A 19 -5.885 0.887 -1.556 1.00 0.00 C ATOM 268 CG2 ILE A 19 -4.553 1.779 -3.534 1.00 0.00 C ATOM 269 CD1 ILE A 19 -7.249 0.812 -2.259 1.00 0.00 C ATOM 0 H ILE A 19 -5.233 2.647 0.253 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.150 1.353 -1.119 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.562 2.929 -2.057 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.372 -0.067 -1.678 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.046 1.027 -0.487 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.439 1.614 -4.146 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.016 2.653 -3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.905 0.904 -3.591 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.832 -0.007 -1.837 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.785 1.750 -2.115 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.100 0.639 -3.325 1.00 0.00 H new ATOM 281 N CYS A 20 -1.790 2.895 -2.400 1.00 0.00 N ATOM 282 CA CYS A 20 -0.941 3.635 -3.334 1.00 0.00 C ATOM 283 C CYS A 20 -1.554 3.611 -4.743 1.00 0.00 C ATOM 284 O CYS A 20 -1.983 4.647 -5.249 1.00 0.00 O ATOM 285 CB CYS A 20 0.498 3.072 -3.322 1.00 0.00 C ATOM 286 SG CYS A 20 1.561 3.552 -4.727 1.00 0.00 S ATOM 0 H CYS A 20 -1.492 1.923 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.885 4.676 -3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.984 3.391 -2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.440 1.984 -3.292 1.00 0.00 H new ATOM 291 N LYS A 21 -1.533 2.436 -5.390 1.00 0.00 N ATOM 292 CA LYS A 21 -1.730 2.284 -6.835 1.00 0.00 C ATOM 293 C LYS A 21 -3.211 2.297 -7.241 1.00 0.00 C ATOM 294 O LYS A 21 -3.596 3.066 -8.121 1.00 0.00 O ATOM 295 CB LYS A 21 -1.038 1.014 -7.354 1.00 0.00 C ATOM 296 CG LYS A 21 0.484 1.081 -7.164 1.00 0.00 C ATOM 297 CD LYS A 21 1.179 0.011 -8.011 1.00 0.00 C ATOM 298 CE LYS A 21 2.702 0.061 -7.839 1.00 0.00 C ATOM 299 NZ LYS A 21 3.375 -0.935 -8.692 1.00 0.00 N ATOM 0 H LYS A 21 -1.375 1.549 -4.912 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.268 3.154 -7.302 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.433 0.144 -6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.268 0.880 -8.411 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.848 2.069 -7.446 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.732 0.938 -6.112 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.812 -0.975 -7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.925 0.155 -9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.065 1.059 -8.087 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.957 -0.120 -6.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.404 -0.874 -8.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.046 -1.888 -8.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.150 -0.746 -9.690 1.00 0.00 H new ATOM 419 N ASP A 29 -5.388 -3.313 -5.633 1.00 0.00 N ATOM 420 CA ASP A 29 -5.128 -2.403 -4.517 1.00 0.00 C ATOM 421 C ASP A 29 -3.830 -2.793 -3.788 1.00 0.00 C ATOM 422 O ASP A 29 -3.469 -3.968 -3.776 1.00 0.00 O ATOM 423 CB ASP A 29 -6.340 -2.331 -3.578 1.00 0.00 C ATOM 424 CG ASP A 29 -7.672 -2.045 -4.287 1.00 0.00 C ATOM 425 OD1 ASP A 29 -7.664 -1.222 -5.228 1.00 0.00 O ATOM 426 OD2 ASP A 29 -8.680 -2.657 -3.871 1.00 0.00 O ATOM 0 HA ASP A 29 -4.978 -1.397 -4.909 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.424 -3.275 -3.039 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.163 -1.554 -2.834 1.00 0.00 H new ATOM 431 N ASP A 30 -3.094 -1.818 -3.223 1.00 0.00 N ATOM 432 CA ASP A 30 -1.676 -1.985 -2.873 1.00 0.00 C ATOM 433 C ASP A 30 -1.300 -0.942 -1.813 1.00 0.00 C ATOM 434 O ASP A 30 -0.987 0.199 -2.136 1.00 0.00 O ATOM 435 CB ASP A 30 -0.801 -1.803 -4.126 1.00 0.00 C ATOM 436 CG ASP A 30 -0.945 -2.955 -5.121 1.00 0.00 C ATOM 437 OD1 ASP A 30 -0.499 -4.069 -4.763 1.00 0.00 O ATOM 438 OD2 ASP A 30 -1.509 -2.713 -6.211 1.00 0.00 O ATOM 0 H ASP A 30 -3.467 -0.896 -2.998 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.510 -2.987 -2.476 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.069 -0.868 -4.618 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.243 -1.717 -3.825 1.00 0.00 H new ATOM 443 N TYR A 31 -1.359 -1.346 -0.546 1.00 0.00 N ATOM 444 CA TYR A 31 -1.564 -0.489 0.621 1.00 0.00 C ATOM 445 C TYR A 31 -0.245 -0.190 1.356 1.00 0.00 C ATOM 446 O TYR A 31 0.463 -1.120 1.740 1.00 0.00 O ATOM 447 CB TYR A 31 -2.550 -1.195 1.568 1.00 0.00 C ATOM 448 CG TYR A 31 -3.865 -1.660 0.942 1.00 0.00 C ATOM 449 CD1 TYR A 31 -3.912 -2.830 0.147 1.00 0.00 C ATOM 450 CD2 TYR A 31 -5.051 -0.927 1.164 1.00 0.00 C ATOM 451 CE1 TYR A 31 -5.119 -3.226 -0.465 1.00 0.00 C ATOM 452 CE2 TYR A 31 -6.270 -1.355 0.600 1.00 0.00 C ATOM 453 CZ TYR A 31 -6.294 -2.474 -0.255 1.00 0.00 C ATOM 454 OH TYR A 31 -7.480 -2.900 -0.785 1.00 0.00 O ATOM 0 H TYR A 31 -1.260 -2.329 -0.292 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.965 0.469 0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.050 -2.062 2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.782 -0.518 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.019 -3.422 0.008 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.024 -0.033 1.769 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.144 -4.104 -1.094 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.184 -0.825 0.823 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.191 -2.269 -0.546 1.00 0.00 H new ATOM 464 N CYS A 32 0.053 1.100 1.602 1.00 0.00 N ATOM 465 CA CYS A 32 1.154 1.557 2.448 1.00 0.00 C ATOM 466 C CYS A 32 0.966 1.082 3.884 1.00 0.00 C ATOM 467 O CYS A 32 -0.164 0.966 4.362 1.00 0.00 O ATOM 468 CB CYS A 32 1.366 3.091 2.415 1.00 0.00 C ATOM 469 SG CYS A 32 3.037 3.517 1.909 1.00 0.00 S ATOM 0 H CYS A 32 -0.485 1.869 1.203 1.00 0.00 H new ATOM 0 HA CYS A 32 2.056 1.110 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.651 3.543 1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.167 3.508 3.402 1.00 0.00 H new ATOM 474 N ASN A 33 2.095 0.799 4.544 1.00 0.00 N ATOM 475 CA ASN A 33 2.130 0.067 5.812 1.00 0.00 C ATOM 476 C ASN A 33 2.480 0.936 7.028 1.00 0.00 C ATOM 477 O ASN A 33 2.617 0.396 8.124 1.00 0.00 O ATOM 478 CB ASN A 33 3.112 -1.103 5.673 1.00 0.00 C ATOM 479 CG ASN A 33 2.678 -2.079 4.583 1.00 0.00 C ATOM 480 OD1 ASN A 33 1.496 -2.376 4.409 1.00 0.00 O ATOM 481 ND2 ASN A 33 3.658 -2.574 3.842 1.00 0.00 N ATOM 0 H ASN A 33 3.018 1.075 4.208 1.00 0.00 H new ATOM 0 HA ASN A 33 1.121 -0.295 6.008 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.106 -0.719 5.442 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.187 -1.630 6.624 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.447 -3.230 3.090 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.623 -2.299 4.023 1.00 0.00 H new ATOM 488 N GLY A 34 2.676 2.254 6.860 1.00 0.00 N ATOM 489 CA GLY A 34 3.192 3.116 7.919 1.00 0.00 C ATOM 490 C GLY A 34 4.718 3.001 8.101 1.00 0.00 C ATOM 491 O GLY A 34 5.341 3.942 8.589 1.00 0.00 O ATOM 0 H GLY A 34 2.480 2.744 5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.936 4.151 7.694 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.700 2.863 8.858 1.00 0.00 H new ATOM 495 N LYS A 35 5.311 1.853 7.729 1.00 0.00 N ATOM 496 CA LYS A 35 6.729 1.523 7.853 1.00 0.00 C ATOM 497 C LYS A 35 7.505 1.838 6.568 1.00 0.00 C ATOM 498 O LYS A 35 8.645 2.297 6.646 1.00 0.00 O ATOM 499 CB LYS A 35 6.890 0.033 8.212 1.00 0.00 C ATOM 500 CG LYS A 35 6.012 -0.441 9.382 1.00 0.00 C ATOM 501 CD LYS A 35 6.193 0.413 10.646 1.00 0.00 C ATOM 502 CE LYS A 35 5.304 -0.070 11.801 1.00 0.00 C ATOM 503 NZ LYS A 35 5.662 -1.423 12.261 1.00 0.00 N ATOM 0 H LYS A 35 4.777 1.091 7.311 1.00 0.00 H new ATOM 0 HA LYS A 35 7.144 2.141 8.649 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.655 -0.567 7.333 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.935 -0.157 8.458 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.965 -0.415 9.079 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.252 -1.479 9.613 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.237 0.384 10.956 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.957 1.452 10.418 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.386 0.627 12.635 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.262 -0.062 11.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.128 -1.649 13.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.430 -2.114 11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.681 -1.462 12.465 1.00 0.00 H new ATOM 517 N THR A 36 6.902 1.564 5.400 1.00 0.00 N ATOM 518 CA THR A 36 7.528 1.693 4.081 1.00 0.00 C ATOM 519 C THR A 36 6.592 2.317 3.041 1.00 0.00 C ATOM 520 O THR A 36 5.373 2.128 3.100 1.00 0.00 O ATOM 521 CB THR A 36 8.066 0.332 3.614 1.00 0.00 C ATOM 522 OG1 THR A 36 8.612 0.413 2.309 1.00 0.00 O ATOM 523 CG2 THR A 36 7.008 -0.786 3.650 1.00 0.00 C ATOM 0 H THR A 36 5.937 1.237 5.350 1.00 0.00 H new ATOM 0 HA THR A 36 8.366 2.383 4.182 1.00 0.00 H new ATOM 0 HB THR A 36 8.849 0.072 4.327 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.362 1.044 2.307 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.454 -1.720 3.308 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.644 -0.910 4.670 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.176 -0.521 2.998 1.00 0.00 H new ATOM 531 N CYS A 37 7.223 3.030 2.088 1.00 0.00 N ATOM 532 CA CYS A 37 6.627 3.746 0.948 1.00 0.00 C ATOM 533 C CYS A 37 6.713 2.990 -0.387 1.00 0.00 C ATOM 534 O CYS A 37 6.392 3.563 -1.429 1.00 0.00 O ATOM 535 CB CYS A 37 7.251 5.150 0.795 1.00 0.00 C ATOM 536 SG CYS A 37 7.470 6.073 2.339 1.00 0.00 S ATOM 0 H CYS A 37 8.238 3.126 2.098 1.00 0.00 H new ATOM 0 HA CYS A 37 5.567 3.831 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.223 5.047 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.623 5.738 0.126 1.00 0.00 H new ATOM 541 N ASP A 38 7.148 1.724 -0.367 1.00 0.00 N ATOM 542 CA ASP A 38 7.434 0.926 -1.556 1.00 0.00 C ATOM 543 C ASP A 38 6.160 0.202 -2.019 1.00 0.00 C ATOM 544 O ASP A 38 6.129 -1.027 -2.016 1.00 0.00 O ATOM 545 CB ASP A 38 8.604 -0.030 -1.234 1.00 0.00 C ATOM 546 CG ASP A 38 9.065 -0.872 -2.432 1.00 0.00 C ATOM 547 OD1 ASP A 38 9.121 -0.309 -3.548 1.00 0.00 O ATOM 548 OD2 ASP A 38 9.359 -2.067 -2.211 1.00 0.00 O ATOM 0 H ASP A 38 7.314 1.217 0.502 1.00 0.00 H new ATOM 0 HA ASP A 38 7.744 1.555 -2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.448 0.554 -0.867 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.303 -0.698 -0.427 1.00 0.00 H new ATOM 553 N CYS A 39 5.127 0.984 -2.401 1.00 0.00 N ATOM 554 CA CYS A 39 3.761 0.607 -2.783 1.00 0.00 C ATOM 555 C CYS A 39 3.461 -0.891 -2.608 1.00 0.00 C ATOM 556 O CYS A 39 3.431 -1.626 -3.595 1.00 0.00 O ATOM 557 CB CYS A 39 3.461 1.154 -4.183 1.00 0.00 C ATOM 558 SG CYS A 39 3.471 2.971 -4.272 1.00 0.00 S ATOM 0 H CYS A 39 5.248 1.995 -2.452 1.00 0.00 H new ATOM 0 HA CYS A 39 3.064 1.072 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.197 0.760 -4.883 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.486 0.788 -4.506 1.00 0.00 H new ATOM 563 N PRO A 40 3.309 -1.348 -1.346 1.00 0.00 N ATOM 564 CA PRO A 40 3.364 -2.754 -0.957 1.00 0.00 C ATOM 565 C PRO A 40 2.402 -3.658 -1.730 1.00 0.00 C ATOM 566 O PRO A 40 1.312 -3.231 -2.107 1.00 0.00 O ATOM 567 CB PRO A 40 3.094 -2.789 0.549 1.00 0.00 C ATOM 568 CG PRO A 40 3.619 -1.431 1.012 1.00 0.00 C ATOM 569 CD PRO A 40 3.281 -0.512 -0.152 1.00 0.00 C ATOM 0 HA PRO A 40 4.345 -3.160 -1.204 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.033 -2.910 0.768 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.616 -3.613 1.036 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.137 -1.106 1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.691 -1.458 1.205 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.300 -0.057 -0.017 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.002 0.302 -0.229 1.00 0.00 H new ATOM 577 N ARG A 41 2.833 -4.903 -1.973 1.00 0.00 N ATOM 578 CA ARG A 41 2.191 -5.864 -2.851 1.00 0.00 C ATOM 579 C ARG A 41 1.028 -6.568 -2.128 1.00 0.00 C ATOM 580 O ARG A 41 1.008 -7.792 -2.038 1.00 0.00 O ATOM 581 CB ARG A 41 3.288 -6.827 -3.355 1.00 0.00 C ATOM 582 CG ARG A 41 4.068 -6.303 -4.574 1.00 0.00 C ATOM 583 CD ARG A 41 4.709 -4.925 -4.365 1.00 0.00 C ATOM 584 NE ARG A 41 5.554 -4.549 -5.508 1.00 0.00 N ATOM 585 CZ ARG A 41 6.214 -3.385 -5.646 1.00 0.00 C ATOM 586 NH1 ARG A 41 6.145 -2.426 -4.710 1.00 0.00 N ATOM 587 NH2 ARG A 41 6.958 -3.182 -6.742 1.00 0.00 N ATOM 0 H ARG A 41 3.678 -5.275 -1.539 1.00 0.00 H new ATOM 0 HA ARG A 41 1.733 -5.381 -3.714 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.989 -7.020 -2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 41 2.829 -7.781 -3.613 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.849 -7.020 -4.827 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.393 -6.252 -5.428 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.929 -4.176 -4.225 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.308 -4.935 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 41 5.648 -5.230 -6.262 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.583 -2.571 -3.871 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.655 -1.552 -4.837 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.018 -3.905 -7.459 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.464 -2.304 -6.860 1.00 0.00 H new