USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 7 LYS NZ :NH3+ 167:sc= -0.0516 (180deg=-0.338) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -107:sc= -0.942 (180deg=-3.24!) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.0838 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.72 X(o=-0.72,f=-0.24) USER MOD Single : A 40 CYS SG : rot 180:sc=0.000949 USER MOD Single : A 41 HIS : no HD1:sc= -0.951 X(o=-0.95,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 60 N GLY A 4 5.517 -30.055 12.388 1.00 0.00 N ATOM 61 CA GLY A 4 4.599 -29.602 11.359 1.00 0.00 C ATOM 62 C GLY A 4 4.169 -28.168 11.566 1.00 0.00 C ATOM 63 O GLY A 4 3.945 -27.439 10.603 1.00 0.00 O ATOM 0 HA2 GLY A 4 5.074 -29.699 10.383 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.719 -30.245 11.351 1.00 0.00 H new ATOM 67 N ARG A 5 4.078 -27.758 12.828 1.00 0.00 N ATOM 68 CA ARG A 5 3.714 -26.385 13.165 1.00 0.00 C ATOM 69 C ARG A 5 4.723 -25.388 12.597 1.00 0.00 C ATOM 70 O ARG A 5 4.406 -24.218 12.382 1.00 0.00 O ATOM 71 CB ARG A 5 3.570 -26.223 14.690 1.00 0.00 C ATOM 72 CG ARG A 5 4.758 -26.721 15.515 1.00 0.00 C ATOM 73 CD ARG A 5 5.930 -25.747 15.504 1.00 0.00 C ATOM 74 NE ARG A 5 5.564 -24.431 16.028 1.00 0.00 N ATOM 75 CZ ARG A 5 6.446 -23.500 16.394 1.00 0.00 C ATOM 76 NH1 ARG A 5 7.750 -23.740 16.306 1.00 0.00 N ATOM 77 NH2 ARG A 5 6.020 -22.331 16.853 1.00 0.00 N ATOM 0 H ARG A 5 4.251 -28.357 13.635 1.00 0.00 H new ATOM 0 HA ARG A 5 2.749 -26.169 12.707 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.410 -25.168 14.913 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.676 -26.756 15.013 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.437 -26.886 16.544 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.087 -27.684 15.126 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.746 -26.158 16.098 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.300 -25.639 14.485 1.00 0.00 H new ATOM 0 HE ARG A 5 4.572 -24.212 16.119 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.081 -24.640 15.957 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.420 -23.025 16.587 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.020 -22.145 16.926 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.693 -21.617 17.134 1.00 0.00 H new ATOM 91 N TRP A 6 5.936 -25.862 12.340 1.00 0.00 N ATOM 92 CA TRP A 6 6.978 -25.016 11.789 1.00 0.00 C ATOM 93 C TRP A 6 6.936 -25.078 10.271 1.00 0.00 C ATOM 94 O TRP A 6 7.153 -24.077 9.592 1.00 0.00 O ATOM 95 CB TRP A 6 8.351 -25.450 12.305 1.00 0.00 C ATOM 96 CG TRP A 6 9.446 -24.482 11.978 1.00 0.00 C ATOM 97 CD1 TRP A 6 10.484 -24.674 11.111 1.00 0.00 C ATOM 98 CD2 TRP A 6 9.608 -23.162 12.512 1.00 0.00 C ATOM 99 NE1 TRP A 6 11.286 -23.558 11.083 1.00 0.00 N ATOM 100 CE2 TRP A 6 10.768 -22.616 11.932 1.00 0.00 C ATOM 101 CE3 TRP A 6 8.886 -22.391 13.426 1.00 0.00 C ATOM 102 CZ2 TRP A 6 11.220 -21.334 12.236 1.00 0.00 C ATOM 103 CZ3 TRP A 6 9.334 -21.120 13.727 1.00 0.00 C ATOM 104 CH2 TRP A 6 10.492 -20.602 13.134 1.00 0.00 C ATOM 0 H TRP A 6 6.219 -26.828 12.506 1.00 0.00 H new ATOM 0 HA TRP A 6 6.806 -23.988 12.108 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.300 -25.577 13.386 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.599 -26.423 11.881 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.650 -25.571 10.533 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.130 -23.449 10.521 1.00 0.00 H new ATOM 0 HE3 TRP A 6 7.992 -22.782 13.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.113 -20.932 11.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.782 -20.515 14.431 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.817 -19.605 13.391 1.00 0.00 H new ATOM 115 N LYS A 7 6.631 -26.262 9.747 1.00 0.00 N ATOM 116 CA LYS A 7 6.510 -26.455 8.309 1.00 0.00 C ATOM 117 C LYS A 7 5.400 -25.576 7.744 1.00 0.00 C ATOM 118 O LYS A 7 5.580 -24.920 6.720 1.00 0.00 O ATOM 119 CB LYS A 7 6.234 -27.925 7.984 1.00 0.00 C ATOM 120 CG LYS A 7 6.139 -28.212 6.494 1.00 0.00 C ATOM 121 CD LYS A 7 5.955 -29.695 6.218 1.00 0.00 C ATOM 122 CE LYS A 7 5.905 -29.982 4.725 1.00 0.00 C ATOM 123 NZ LYS A 7 7.138 -29.525 4.028 1.00 0.00 N ATOM 0 H LYS A 7 6.463 -27.103 10.300 1.00 0.00 H new ATOM 0 HA LYS A 7 7.454 -26.168 7.846 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.026 -28.538 8.414 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.302 -28.226 8.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.303 -27.656 6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.042 -27.859 5.997 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.774 -30.255 6.670 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.034 -30.042 6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.774 -31.052 4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.037 -29.486 4.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.165 -29.928 3.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.138 -28.487 3.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.974 -29.840 4.560 1.00 0.00 H new ATOM 137 N VAL A 8 4.259 -25.551 8.431 1.00 0.00 N ATOM 138 CA VAL A 8 3.129 -24.725 8.012 1.00 0.00 C ATOM 139 C VAL A 8 3.527 -23.251 7.969 1.00 0.00 C ATOM 140 O VAL A 8 3.122 -22.509 7.071 1.00 0.00 O ATOM 141 CB VAL A 8 1.913 -24.899 8.950 1.00 0.00 C ATOM 142 CG1 VAL A 8 0.742 -24.044 8.491 1.00 0.00 C ATOM 143 CG2 VAL A 8 1.499 -26.359 9.027 1.00 0.00 C ATOM 0 H VAL A 8 4.093 -26.093 9.279 1.00 0.00 H new ATOM 0 HA VAL A 8 2.844 -25.056 7.013 1.00 0.00 H new ATOM 0 HB VAL A 8 2.209 -24.567 9.945 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.100 -24.186 9.169 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.036 -22.994 8.492 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.450 -24.338 7.483 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.641 -26.459 9.692 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.230 -26.714 8.032 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.328 -26.953 9.412 1.00 0.00 H new ATOM 153 N ARG A 9 4.337 -22.832 8.931 1.00 0.00 N ATOM 154 CA ARG A 9 4.793 -21.458 8.988 1.00 0.00 C ATOM 155 C ARG A 9 5.810 -21.188 7.885 1.00 0.00 C ATOM 156 O ARG A 9 5.687 -20.217 7.148 1.00 0.00 O ATOM 157 CB ARG A 9 5.397 -21.154 10.359 1.00 0.00 C ATOM 158 CG ARG A 9 5.977 -19.756 10.459 1.00 0.00 C ATOM 159 CD ARG A 9 6.495 -19.466 11.855 1.00 0.00 C ATOM 160 NE ARG A 9 7.049 -18.116 11.972 1.00 0.00 N ATOM 161 CZ ARG A 9 7.210 -17.479 13.130 1.00 0.00 C ATOM 162 NH1 ARG A 9 6.833 -18.052 14.269 1.00 0.00 N ATOM 163 NH2 ARG A 9 7.743 -16.263 13.144 1.00 0.00 N ATOM 0 H ARG A 9 4.690 -23.427 9.681 1.00 0.00 H new ATOM 0 HA ARG A 9 3.936 -20.802 8.834 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.629 -21.277 11.123 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.180 -21.882 10.574 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.788 -19.645 9.739 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.213 -19.025 10.194 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.684 -19.587 12.574 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.263 -20.195 12.114 1.00 0.00 H new ATOM 0 HE ARG A 9 7.328 -17.635 11.117 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.418 -18.984 14.258 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.959 -17.560 15.154 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.027 -15.821 12.270 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.868 -15.771 14.029 1.00 0.00 H new ATOM 177 N ALA A 10 6.793 -22.072 7.764 1.00 0.00 N ATOM 178 CA ALA A 10 7.855 -21.920 6.776 1.00 0.00 C ATOM 179 C ALA A 10 7.311 -21.980 5.350 1.00 0.00 C ATOM 180 O ALA A 10 7.800 -21.279 4.465 1.00 0.00 O ATOM 181 CB ALA A 10 8.920 -22.987 6.978 1.00 0.00 C ATOM 0 H ALA A 10 6.877 -22.908 8.343 1.00 0.00 H new ATOM 0 HA ALA A 10 8.302 -20.936 6.920 1.00 0.00 H new ATOM 0 HB1 ALA A 10 9.706 -22.862 6.234 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.347 -22.891 7.976 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.471 -23.974 6.869 1.00 0.00 H new ATOM 187 N SER A 11 6.301 -22.816 5.137 1.00 0.00 N ATOM 188 CA SER A 11 5.682 -22.957 3.826 1.00 0.00 C ATOM 189 C SER A 11 5.056 -21.633 3.389 1.00 0.00 C ATOM 190 O SER A 11 5.321 -21.141 2.291 1.00 0.00 O ATOM 191 CB SER A 11 4.622 -24.066 3.857 1.00 0.00 C ATOM 192 OG SER A 11 4.137 -24.363 2.557 1.00 0.00 O ATOM 0 H SER A 11 5.893 -23.409 5.860 1.00 0.00 H new ATOM 0 HA SER A 11 6.451 -23.231 3.104 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.049 -24.965 4.301 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.792 -23.759 4.494 1.00 0.00 H new ATOM 0 HG SER A 11 3.465 -25.074 2.613 1.00 0.00 H new ATOM 198 N PHE A 12 4.243 -21.050 4.264 1.00 0.00 N ATOM 199 CA PHE A 12 3.605 -19.772 3.974 1.00 0.00 C ATOM 200 C PHE A 12 4.621 -18.636 4.027 1.00 0.00 C ATOM 201 O PHE A 12 4.459 -17.622 3.356 1.00 0.00 O ATOM 202 CB PHE A 12 2.455 -19.506 4.949 1.00 0.00 C ATOM 203 CG PHE A 12 1.209 -20.291 4.640 1.00 0.00 C ATOM 204 CD1 PHE A 12 1.123 -21.640 4.944 1.00 0.00 C ATOM 205 CD2 PHE A 12 0.119 -19.672 4.047 1.00 0.00 C ATOM 206 CE1 PHE A 12 -0.023 -22.357 4.662 1.00 0.00 C ATOM 207 CE2 PHE A 12 -1.029 -20.386 3.762 1.00 0.00 C ATOM 208 CZ PHE A 12 -1.100 -21.729 4.070 1.00 0.00 C ATOM 0 H PHE A 12 4.011 -21.441 5.177 1.00 0.00 H new ATOM 0 HA PHE A 12 3.196 -19.821 2.965 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.784 -19.746 5.960 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.217 -18.442 4.935 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.963 -22.137 5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.168 -18.621 3.805 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.076 -23.408 4.904 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.871 -19.893 3.298 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.997 -22.288 3.848 1.00 0.00 H new ATOM 218 N PHE A 13 5.683 -18.832 4.806 1.00 0.00 N ATOM 219 CA PHE A 13 6.749 -17.840 4.951 1.00 0.00 C ATOM 220 C PHE A 13 7.403 -17.533 3.610 1.00 0.00 C ATOM 221 O PHE A 13 7.925 -16.439 3.392 1.00 0.00 O ATOM 222 CB PHE A 13 7.799 -18.337 5.953 1.00 0.00 C ATOM 223 CG PHE A 13 8.964 -17.404 6.142 1.00 0.00 C ATOM 224 CD1 PHE A 13 8.819 -16.234 6.869 1.00 0.00 C ATOM 225 CD2 PHE A 13 10.203 -17.703 5.598 1.00 0.00 C ATOM 226 CE1 PHE A 13 9.890 -15.378 7.048 1.00 0.00 C ATOM 227 CE2 PHE A 13 11.275 -16.850 5.773 1.00 0.00 C ATOM 228 CZ PHE A 13 11.118 -15.687 6.499 1.00 0.00 C ATOM 0 H PHE A 13 5.830 -19.680 5.353 1.00 0.00 H new ATOM 0 HA PHE A 13 6.305 -16.918 5.327 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.317 -18.497 6.917 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.174 -19.305 5.619 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.860 -15.988 7.300 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.332 -18.613 5.031 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.766 -14.468 7.617 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.235 -17.093 5.342 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.955 -15.019 6.637 1.00 0.00 H new ATOM 238 N LYS A 14 7.355 -18.498 2.712 1.00 0.00 N ATOM 239 CA LYS A 14 7.930 -18.335 1.388 1.00 0.00 C ATOM 240 C LYS A 14 7.184 -17.241 0.629 1.00 0.00 C ATOM 241 O LYS A 14 7.796 -16.365 0.020 1.00 0.00 O ATOM 242 CB LYS A 14 7.878 -19.656 0.614 1.00 0.00 C ATOM 243 CG LYS A 14 8.615 -19.615 -0.717 1.00 0.00 C ATOM 244 CD LYS A 14 8.516 -20.932 -1.483 1.00 0.00 C ATOM 245 CE LYS A 14 9.336 -22.055 -0.848 1.00 0.00 C ATOM 246 NZ LYS A 14 8.676 -22.655 0.344 1.00 0.00 N ATOM 0 H LYS A 14 6.922 -19.407 2.875 1.00 0.00 H new ATOM 0 HA LYS A 14 8.975 -18.042 1.492 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.306 -20.446 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.836 -19.921 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.207 -18.811 -1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.664 -19.380 -0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.471 -21.238 -1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.855 -20.777 -2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.511 -22.834 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.312 -21.666 -0.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.172 -22.350 1.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.685 -22.343 0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.710 -23.692 0.274 1.00 0.00 H new ATOM 260 N GLU A 15 5.860 -17.280 0.704 1.00 0.00 N ATOM 261 CA GLU A 15 5.025 -16.292 0.034 1.00 0.00 C ATOM 262 C GLU A 15 4.742 -15.103 0.948 1.00 0.00 C ATOM 263 O GLU A 15 4.242 -14.069 0.501 1.00 0.00 O ATOM 264 CB GLU A 15 3.709 -16.924 -0.425 1.00 0.00 C ATOM 265 CG GLU A 15 3.890 -17.997 -1.487 1.00 0.00 C ATOM 266 CD GLU A 15 2.572 -18.547 -1.991 1.00 0.00 C ATOM 267 OE1 GLU A 15 1.928 -17.884 -2.834 1.00 0.00 O ATOM 268 OE2 GLU A 15 2.174 -19.648 -1.555 1.00 0.00 O ATOM 0 H GLU A 15 5.340 -17.987 1.224 1.00 0.00 H new ATOM 0 HA GLU A 15 5.569 -15.933 -0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.204 -17.359 0.437 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.057 -16.143 -0.816 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.451 -17.582 -2.325 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.486 -18.812 -1.077 1.00 0.00 H new ATOM 469 N VAL A 30 -11.368 -3.300 0.588 1.00 0.00 N ATOM 470 CA VAL A 30 -12.516 -2.865 -0.174 1.00 0.00 C ATOM 471 C VAL A 30 -12.877 -1.467 0.272 1.00 0.00 C ATOM 472 O VAL A 30 -13.531 -1.283 1.300 1.00 0.00 O ATOM 473 CB VAL A 30 -13.734 -3.784 0.046 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.842 -3.458 -0.943 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.338 -5.249 -0.037 1.00 0.00 C ATOM 0 HA VAL A 30 -12.259 -2.896 -1.233 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.116 -3.602 1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.691 -4.119 -0.769 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -15.155 -2.422 -0.810 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.475 -3.599 -1.960 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.217 -5.873 0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.918 -5.457 -1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.594 -5.469 0.729 1.00 0.00 H new ATOM 485 N CYS A 31 -12.422 -0.489 -0.483 1.00 0.00 N ATOM 486 CA CYS A 31 -12.640 0.899 -0.135 1.00 0.00 C ATOM 487 C CYS A 31 -13.726 1.523 -0.990 1.00 0.00 C ATOM 488 O CYS A 31 -13.677 1.477 -2.221 1.00 0.00 O ATOM 489 CB CYS A 31 -11.337 1.684 -0.253 1.00 0.00 C ATOM 490 SG CYS A 31 -10.435 1.399 -1.794 1.00 0.00 S ATOM 0 H CYS A 31 -11.896 -0.631 -1.346 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.979 0.938 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.558 2.748 -0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.692 1.423 0.586 1.00 0.00 H new ATOM 0 HG CYS A 31 -9.347 2.111 -1.798 1.00 0.00 H new ATOM 496 N VAL A 32 -14.718 2.083 -0.321 1.00 0.00 N ATOM 497 CA VAL A 32 -15.806 2.786 -0.979 1.00 0.00 C ATOM 498 C VAL A 32 -16.078 4.080 -0.233 1.00 0.00 C ATOM 499 O VAL A 32 -15.636 4.246 0.902 1.00 0.00 O ATOM 500 CB VAL A 32 -17.105 1.943 -1.031 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.875 0.623 -1.748 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.653 1.705 0.367 1.00 0.00 C ATOM 0 H VAL A 32 -14.792 2.063 0.696 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.503 2.984 -2.007 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.845 2.509 -1.597 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.804 0.053 -1.769 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.545 0.816 -2.769 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -16.111 0.051 -1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.565 1.111 0.304 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.912 1.171 0.962 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.875 2.662 0.839 1.00 0.00 H new ATOM 512 N TYR A 33 -16.791 4.997 -0.854 1.00 0.00 N ATOM 513 CA TYR A 33 -17.067 6.275 -0.219 1.00 0.00 C ATOM 514 C TYR A 33 -18.368 6.184 0.551 1.00 0.00 C ATOM 515 O TYR A 33 -19.447 6.451 0.023 1.00 0.00 O ATOM 516 CB TYR A 33 -17.107 7.394 -1.260 1.00 0.00 C ATOM 517 CG TYR A 33 -15.942 7.321 -2.222 1.00 0.00 C ATOM 518 CD1 TYR A 33 -16.142 7.133 -3.583 1.00 0.00 C ATOM 519 CD2 TYR A 33 -14.635 7.398 -1.756 1.00 0.00 C ATOM 520 CE1 TYR A 33 -15.074 7.023 -4.451 1.00 0.00 C ATOM 521 CE2 TYR A 33 -13.564 7.296 -2.616 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.787 7.106 -3.963 1.00 0.00 C ATOM 523 OH TYR A 33 -12.718 6.985 -4.820 1.00 0.00 O ATOM 0 H TYR A 33 -17.187 4.886 -1.787 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.267 6.514 0.482 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -18.041 7.335 -1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.098 8.359 -0.754 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -17.149 7.072 -3.969 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -14.456 7.540 -0.701 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -15.246 6.873 -5.507 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -12.555 7.365 -2.237 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.883 7.068 -4.315 1.00 0.00 H new ATOM 533 N ARG A 34 -18.250 5.781 1.801 1.00 0.00 N ATOM 534 CA ARG A 34 -19.395 5.541 2.654 1.00 0.00 C ATOM 535 C ARG A 34 -19.560 6.697 3.621 1.00 0.00 C ATOM 536 O ARG A 34 -18.661 6.985 4.406 1.00 0.00 O ATOM 537 CB ARG A 34 -19.201 4.221 3.404 1.00 0.00 C ATOM 538 CG ARG A 34 -20.311 3.888 4.381 1.00 0.00 C ATOM 539 CD ARG A 34 -20.157 2.477 4.917 1.00 0.00 C ATOM 540 NE ARG A 34 -21.219 2.124 5.856 1.00 0.00 N ATOM 541 CZ ARG A 34 -21.686 0.889 6.017 1.00 0.00 C ATOM 542 NH1 ARG A 34 -21.257 -0.095 5.234 1.00 0.00 N ATOM 543 NH2 ARG A 34 -22.603 0.639 6.942 1.00 0.00 N ATOM 0 H ARG A 34 -17.352 5.610 2.255 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.300 5.467 2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -19.118 3.413 2.677 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.256 4.260 3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.298 4.598 5.208 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.278 3.990 3.888 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.160 1.772 4.086 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -19.190 2.382 5.412 1.00 0.00 H new ATOM 0 HE ARG A 34 -21.626 2.869 6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -20.568 0.096 4.507 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -21.617 -1.041 5.360 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -22.952 1.395 7.532 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -22.960 -0.309 7.064 1.00 0.00 H new ATOM 557 N ASN A 35 -20.698 7.377 3.528 1.00 0.00 N ATOM 558 CA ASN A 35 -20.970 8.561 4.343 1.00 0.00 C ATOM 559 C ASN A 35 -19.994 9.685 3.969 1.00 0.00 C ATOM 560 O ASN A 35 -19.768 10.622 4.734 1.00 0.00 O ATOM 561 CB ASN A 35 -20.884 8.208 5.841 1.00 0.00 C ATOM 562 CG ASN A 35 -21.430 9.289 6.760 1.00 0.00 C ATOM 563 OD1 ASN A 35 -22.632 9.351 7.020 1.00 0.00 O ATOM 564 ND2 ASN A 35 -20.552 10.126 7.288 1.00 0.00 N ATOM 0 H ASN A 35 -21.454 7.127 2.891 1.00 0.00 H new ATOM 0 HA ASN A 35 -21.982 8.914 4.146 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -21.432 7.283 6.018 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -19.843 8.016 6.100 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -20.864 10.852 7.933 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -19.563 10.045 7.050 1.00 0.00 H new ATOM 571 N GLY A 36 -19.416 9.583 2.776 1.00 0.00 N ATOM 572 CA GLY A 36 -18.496 10.601 2.308 1.00 0.00 C ATOM 573 C GLY A 36 -17.044 10.233 2.547 1.00 0.00 C ATOM 574 O GLY A 36 -16.144 10.791 1.917 1.00 0.00 O ATOM 0 H GLY A 36 -19.569 8.812 2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.654 10.765 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.716 11.542 2.812 1.00 0.00 H new ATOM 578 N VAL A 37 -16.807 9.291 3.449 1.00 0.00 N ATOM 579 CA VAL A 37 -15.449 8.878 3.774 1.00 0.00 C ATOM 580 C VAL A 37 -15.130 7.537 3.139 1.00 0.00 C ATOM 581 O VAL A 37 -15.959 6.628 3.107 1.00 0.00 O ATOM 582 CB VAL A 37 -15.207 8.821 5.305 1.00 0.00 C ATOM 583 CG1 VAL A 37 -16.198 7.896 5.995 1.00 0.00 C ATOM 584 CG2 VAL A 37 -13.777 8.400 5.619 1.00 0.00 C ATOM 0 H VAL A 37 -17.535 8.800 3.967 1.00 0.00 H new ATOM 0 HA VAL A 37 -14.778 9.633 3.364 1.00 0.00 H new ATOM 0 HB VAL A 37 -15.363 9.827 5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -15.997 7.882 7.066 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -17.212 8.254 5.821 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -16.095 6.888 5.593 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -13.636 8.369 6.699 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -13.588 7.412 5.199 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -13.082 9.118 5.183 1.00 0.00 H new ATOM 594 N ARG A 38 -13.929 7.443 2.603 1.00 0.00 N ATOM 595 CA ARG A 38 -13.466 6.228 1.968 1.00 0.00 C ATOM 596 C ARG A 38 -13.228 5.151 3.019 1.00 0.00 C ATOM 597 O ARG A 38 -12.221 5.166 3.726 1.00 0.00 O ATOM 598 CB ARG A 38 -12.185 6.505 1.185 1.00 0.00 C ATOM 599 CG ARG A 38 -11.676 5.303 0.406 1.00 0.00 C ATOM 600 CD ARG A 38 -10.294 5.555 -0.169 1.00 0.00 C ATOM 601 NE ARG A 38 -9.292 5.722 0.883 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.003 5.953 0.654 1.00 0.00 C ATOM 603 NH1 ARG A 38 -7.546 6.023 -0.589 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.169 6.109 1.672 1.00 0.00 N ATOM 0 H ARG A 38 -13.250 8.204 2.596 1.00 0.00 H new ATOM 0 HA ARG A 38 -14.228 5.874 1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.363 7.327 0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.410 6.834 1.877 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.645 4.431 1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -12.370 5.071 -0.402 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.010 4.722 -0.813 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.317 6.448 -0.794 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.601 5.657 1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.184 5.899 -1.375 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.556 6.200 -0.759 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.516 6.052 2.629 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.180 6.286 1.498 1.00 0.00 H new ATOM 618 N VAL A 39 -14.167 4.233 3.122 1.00 0.00 N ATOM 619 CA VAL A 39 -14.109 3.175 4.109 1.00 0.00 C ATOM 620 C VAL A 39 -13.581 1.897 3.471 1.00 0.00 C ATOM 621 O VAL A 39 -13.948 1.560 2.349 1.00 0.00 O ATOM 622 CB VAL A 39 -15.504 2.940 4.730 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.440 2.300 3.729 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.421 2.112 6.000 1.00 0.00 C ATOM 0 H VAL A 39 -14.992 4.200 2.523 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.428 3.473 4.907 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.909 3.915 5.002 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.415 2.145 4.190 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.548 2.953 2.863 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -16.032 1.340 3.411 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.422 1.968 6.407 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -14.979 1.142 5.774 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.803 2.631 6.733 1.00 0.00 H new ATOM 634 N CYS A 40 -12.694 1.208 4.168 1.00 0.00 N ATOM 635 CA CYS A 40 -12.105 -0.007 3.639 1.00 0.00 C ATOM 636 C CYS A 40 -12.270 -1.171 4.606 1.00 0.00 C ATOM 637 O CYS A 40 -12.172 -1.004 5.821 1.00 0.00 O ATOM 638 CB CYS A 40 -10.625 0.212 3.331 1.00 0.00 C ATOM 639 SG CYS A 40 -9.674 0.897 4.707 1.00 0.00 S ATOM 0 H CYS A 40 -12.368 1.469 5.098 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.630 -0.257 2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.182 -0.739 3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.539 0.882 2.476 1.00 0.00 H new ATOM 0 HG CYS A 40 -8.433 1.043 4.347 1.00 0.00 H new ATOM 645 N HIS A 41 -12.530 -2.345 4.057 1.00 0.00 N ATOM 646 CA HIS A 41 -12.604 -3.566 4.847 1.00 0.00 C ATOM 647 C HIS A 41 -11.899 -4.694 4.119 1.00 0.00 C ATOM 648 O HIS A 41 -11.606 -4.582 2.933 1.00 0.00 O ATOM 649 CB HIS A 41 -14.053 -3.962 5.158 1.00 0.00 C ATOM 650 CG HIS A 41 -14.955 -4.071 3.964 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.379 -5.278 3.452 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.537 -3.117 3.198 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.180 -5.061 2.429 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.293 -3.760 2.253 1.00 0.00 N ATOM 0 H HIS A 41 -12.695 -2.481 3.060 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.107 -3.376 5.798 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.048 -4.920 5.678 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.474 -3.228 5.846 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.426 -2.049 3.311 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.663 -5.822 1.834 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.852 -3.306 1.531 1.00 0.00 H new