USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 190 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00761 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= -0.479 USER MOD Single : A 30 HIS : no HD1:sc= -0.902 K(o=-0.9,f=-1.5) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0591 F(o=-2.1,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -2.638 0.654 -6.762 1.00 0.00 N ATOM 54 CA CYS A 4 -1.214 1.095 -6.764 1.00 0.00 C ATOM 55 C CYS A 4 -0.971 2.156 -5.685 1.00 0.00 C ATOM 56 O CYS A 4 -0.837 3.328 -5.976 1.00 0.00 O ATOM 57 CB CYS A 4 -0.987 1.686 -8.154 1.00 0.00 C ATOM 58 SG CYS A 4 0.618 1.145 -8.787 1.00 0.00 S ATOM 0 HA CYS A 4 -0.533 0.272 -6.549 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.782 1.369 -8.829 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.023 2.774 -8.108 1.00 0.00 H new ATOM 63 N ALA A 5 -0.900 1.756 -4.445 1.00 0.00 N ATOM 64 CA ALA A 5 -0.649 2.746 -3.358 1.00 0.00 C ATOM 65 C ALA A 5 0.789 3.264 -3.456 1.00 0.00 C ATOM 66 O ALA A 5 1.334 3.401 -4.533 1.00 0.00 O ATOM 67 CB ALA A 5 -0.863 1.973 -2.056 1.00 0.00 C ATOM 0 H ALA A 5 -1.005 0.789 -4.137 1.00 0.00 H new ATOM 0 HA ALA A 5 -1.307 3.613 -3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.696 2.636 -1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.884 1.592 -2.023 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.162 1.139 -2.008 1.00 0.00 H new ATOM 73 N ARG A 6 1.414 3.554 -2.345 1.00 0.00 N ATOM 74 CA ARG A 6 2.817 4.060 -2.394 1.00 0.00 C ATOM 75 C ARG A 6 3.692 3.305 -1.388 1.00 0.00 C ATOM 76 O ARG A 6 3.235 2.420 -0.693 1.00 0.00 O ATOM 77 CB ARG A 6 2.725 5.539 -2.016 1.00 0.00 C ATOM 78 CG ARG A 6 1.671 6.227 -2.887 1.00 0.00 C ATOM 79 CD ARG A 6 1.187 7.504 -2.196 1.00 0.00 C ATOM 80 NE ARG A 6 -0.239 7.642 -2.604 1.00 0.00 N ATOM 81 CZ ARG A 6 -0.807 8.817 -2.614 1.00 0.00 C ATOM 82 NH1 ARG A 6 -0.180 9.841 -3.128 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.002 8.969 -2.112 1.00 0.00 N ATOM 0 H ARG A 6 1.016 3.463 -1.410 1.00 0.00 H new ATOM 0 HA ARG A 6 3.267 3.918 -3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.463 5.640 -0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.694 6.020 -2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.092 6.467 -3.863 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.831 5.554 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.283 7.428 -1.113 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.773 8.369 -2.508 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.773 6.816 -2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.753 9.722 -3.522 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.624 10.759 -3.136 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.492 8.169 -1.712 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.445 9.888 -2.120 1.00 0.00 H new ATOM 97 N VAL A 7 4.947 3.653 -1.307 1.00 0.00 N ATOM 98 CA VAL A 7 5.856 2.961 -0.349 1.00 0.00 C ATOM 99 C VAL A 7 5.845 3.680 1.002 1.00 0.00 C ATOM 100 O VAL A 7 6.879 4.008 1.552 1.00 0.00 O ATOM 101 CB VAL A 7 7.240 3.042 -0.990 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.198 2.098 -0.263 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.141 2.635 -2.463 1.00 0.00 C ATOM 0 H VAL A 7 5.383 4.388 -1.864 1.00 0.00 H new ATOM 0 HA VAL A 7 5.554 1.931 -0.162 1.00 0.00 H new ATOM 0 HB VAL A 7 7.615 4.063 -0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.185 2.157 -0.722 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.267 2.387 0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.826 1.076 -0.334 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.127 2.692 -2.923 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.766 1.614 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.459 3.309 -2.982 1.00 0.00 H new ATOM 113 N LYS A 8 4.679 3.920 1.543 1.00 0.00 N ATOM 114 CA LYS A 8 4.570 4.605 2.856 1.00 0.00 C ATOM 115 C LYS A 8 3.137 5.097 3.068 1.00 0.00 C ATOM 116 O LYS A 8 2.905 6.159 3.610 1.00 0.00 O ATOM 117 CB LYS A 8 5.539 5.788 2.798 1.00 0.00 C ATOM 118 CG LYS A 8 6.697 5.546 3.766 1.00 0.00 C ATOM 119 CD LYS A 8 7.113 6.871 4.408 1.00 0.00 C ATOM 120 CE LYS A 8 8.471 7.302 3.853 1.00 0.00 C ATOM 121 NZ LYS A 8 9.300 7.601 5.054 1.00 0.00 N ATOM 0 H LYS A 8 3.787 3.665 1.120 1.00 0.00 H new ATOM 0 HA LYS A 8 4.813 3.937 3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.919 5.912 1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.020 6.710 3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.398 4.835 4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.542 5.106 3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.365 7.637 4.204 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.169 6.761 5.491 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.920 6.513 3.250 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.375 8.178 3.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.249 7.904 4.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.852 8.361 5.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.379 6.747 5.642 1.00 0.00 H new ATOM 135 N GLU A 9 2.174 4.330 2.639 1.00 0.00 N ATOM 136 CA GLU A 9 0.752 4.743 2.808 1.00 0.00 C ATOM 137 C GLU A 9 -0.067 3.595 3.370 1.00 0.00 C ATOM 138 O GLU A 9 -0.024 2.478 2.888 1.00 0.00 O ATOM 139 CB GLU A 9 0.272 5.113 1.405 1.00 0.00 C ATOM 140 CG GLU A 9 0.045 6.623 1.323 1.00 0.00 C ATOM 141 CD GLU A 9 -1.020 7.034 2.340 1.00 0.00 C ATOM 142 OE1 GLU A 9 -2.163 6.650 2.158 1.00 0.00 O ATOM 143 OE2 GLU A 9 -0.674 7.726 3.283 1.00 0.00 O ATOM 0 H GLU A 9 2.311 3.431 2.177 1.00 0.00 H new ATOM 0 HA GLU A 9 0.646 5.575 3.504 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.010 4.805 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.652 4.583 1.174 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.977 7.153 1.522 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.271 6.900 0.317 1.00 0.00 H new ATOM 150 N ALA A 10 -0.818 3.877 4.387 1.00 0.00 N ATOM 151 CA ALA A 10 -1.666 2.838 5.012 1.00 0.00 C ATOM 152 C ALA A 10 -2.311 1.964 3.933 1.00 0.00 C ATOM 153 O ALA A 10 -3.086 2.433 3.123 1.00 0.00 O ATOM 154 CB ALA A 10 -2.716 3.643 5.762 1.00 0.00 C ATOM 0 H ALA A 10 -0.881 4.799 4.819 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.113 2.160 5.663 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.403 2.964 6.267 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.228 4.280 6.500 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.271 4.263 5.058 1.00 0.00 H new ATOM 160 N CYS A 11 -1.991 0.700 3.913 1.00 0.00 N ATOM 161 CA CYS A 11 -2.582 -0.201 2.883 1.00 0.00 C ATOM 162 C CYS A 11 -3.010 -1.523 3.524 1.00 0.00 C ATOM 163 O CYS A 11 -2.249 -2.158 4.226 1.00 0.00 O ATOM 164 CB CYS A 11 -1.460 -0.430 1.870 1.00 0.00 C ATOM 165 SG CYS A 11 -0.119 -1.356 2.657 1.00 0.00 S ATOM 0 H CYS A 11 -1.347 0.252 4.564 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.470 0.226 2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.839 -0.980 1.009 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.089 0.526 1.500 1.00 0.00 H new ATOM 170 N GLY A 12 -4.224 -1.941 3.290 1.00 0.00 N ATOM 171 CA GLY A 12 -4.697 -3.219 3.890 1.00 0.00 C ATOM 172 C GLY A 12 -5.463 -4.027 2.841 1.00 0.00 C ATOM 173 O GLY A 12 -5.501 -3.666 1.681 1.00 0.00 O ATOM 0 H GLY A 12 -4.907 -1.453 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.848 -3.795 4.259 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.340 -3.014 4.746 1.00 0.00 H new ATOM 177 N PRO A 13 -6.051 -5.100 3.293 1.00 0.00 N ATOM 178 CA PRO A 13 -6.832 -5.985 2.390 1.00 0.00 C ATOM 179 C PRO A 13 -8.153 -5.318 1.994 1.00 0.00 C ATOM 180 O PRO A 13 -8.789 -5.704 1.035 1.00 0.00 O ATOM 181 CB PRO A 13 -7.083 -7.227 3.240 1.00 0.00 C ATOM 182 CG PRO A 13 -7.000 -6.753 4.656 1.00 0.00 C ATOM 183 CD PRO A 13 -6.046 -5.587 4.676 1.00 0.00 C ATOM 0 HA PRO A 13 -6.316 -6.208 1.456 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.060 -7.660 3.026 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.341 -7.999 3.039 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.983 -6.453 5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.647 -7.551 5.310 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.374 -4.815 5.372 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.047 -5.894 4.987 1.00 0.00 H new ATOM 191 N TRP A 14 -8.568 -4.320 2.725 1.00 0.00 N ATOM 192 CA TRP A 14 -9.848 -3.633 2.386 1.00 0.00 C ATOM 193 C TRP A 14 -9.697 -2.121 2.565 1.00 0.00 C ATOM 194 O TRP A 14 -10.563 -1.461 3.103 1.00 0.00 O ATOM 195 CB TRP A 14 -10.871 -4.192 3.374 1.00 0.00 C ATOM 196 CG TRP A 14 -11.329 -5.536 2.907 1.00 0.00 C ATOM 197 CD1 TRP A 14 -10.658 -6.695 3.100 1.00 0.00 C ATOM 198 CD2 TRP A 14 -12.541 -5.881 2.176 1.00 0.00 C ATOM 199 NE1 TRP A 14 -11.381 -7.729 2.533 1.00 0.00 N ATOM 200 CE2 TRP A 14 -12.549 -7.278 1.951 1.00 0.00 C ATOM 201 CE3 TRP A 14 -13.623 -5.125 1.690 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -13.593 -7.903 1.269 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -14.676 -5.751 1.004 1.00 0.00 C ATOM 204 CH2 TRP A 14 -14.661 -7.137 0.793 1.00 0.00 C ATOM 0 H TRP A 14 -8.078 -3.951 3.540 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.148 -3.802 1.352 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -10.428 -4.271 4.367 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -11.721 -3.514 3.457 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.713 -6.796 3.613 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -11.087 -8.706 2.544 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -13.644 -4.056 1.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -13.576 -8.971 1.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -15.503 -5.161 0.637 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -15.474 -7.612 0.263 1.00 0.00 H new ATOM 215 N GLU A 15 -8.604 -1.569 2.116 1.00 0.00 N ATOM 216 CA GLU A 15 -8.398 -0.099 2.261 1.00 0.00 C ATOM 217 C GLU A 15 -7.674 0.455 1.032 1.00 0.00 C ATOM 218 O GLU A 15 -8.288 0.955 0.110 1.00 0.00 O ATOM 219 CB GLU A 15 -7.531 0.058 3.510 1.00 0.00 C ATOM 220 CG GLU A 15 -8.416 -0.008 4.756 1.00 0.00 C ATOM 221 CD GLU A 15 -8.091 -1.279 5.543 1.00 0.00 C ATOM 222 OE1 GLU A 15 -7.012 -1.814 5.348 1.00 0.00 O ATOM 223 OE2 GLU A 15 -8.926 -1.697 6.329 1.00 0.00 O ATOM 0 H GLU A 15 -7.845 -2.071 1.655 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.339 0.444 2.348 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.777 -0.729 3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.998 1.008 3.479 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.252 0.871 5.379 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.468 -0.003 4.469 1.00 0.00 H new ATOM 230 N TRP A 16 -6.373 0.372 1.015 1.00 0.00 N ATOM 231 CA TRP A 16 -5.606 0.895 -0.153 1.00 0.00 C ATOM 232 C TRP A 16 -4.793 -0.229 -0.804 1.00 0.00 C ATOM 233 O TRP A 16 -4.271 -1.093 -0.127 1.00 0.00 O ATOM 234 CB TRP A 16 -4.679 1.961 0.430 1.00 0.00 C ATOM 235 CG TRP A 16 -5.471 3.184 0.764 1.00 0.00 C ATOM 236 CD1 TRP A 16 -5.952 4.067 -0.139 1.00 0.00 C ATOM 237 CD2 TRP A 16 -5.880 3.674 2.073 1.00 0.00 C ATOM 238 NE1 TRP A 16 -6.630 5.069 0.532 1.00 0.00 N ATOM 239 CE2 TRP A 16 -6.613 4.872 1.898 1.00 0.00 C ATOM 240 CE3 TRP A 16 -5.687 3.201 3.384 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -7.136 5.575 2.984 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -6.213 3.907 4.480 1.00 0.00 C ATOM 243 CH2 TRP A 16 -6.935 5.091 4.279 1.00 0.00 C ATOM 0 H TRP A 16 -5.806 -0.035 1.759 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.258 1.300 -0.927 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.186 1.579 1.324 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -3.895 2.207 -0.286 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.827 4.001 -1.210 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.087 5.857 0.073 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.131 2.290 3.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.692 6.487 2.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.060 3.535 5.482 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -7.336 5.629 5.125 1.00 0.00 H new ATOM 254 N PRO A 17 -4.716 -0.171 -2.104 1.00 0.00 N ATOM 255 CA PRO A 17 -3.961 -1.192 -2.876 1.00 0.00 C ATOM 256 C PRO A 17 -2.451 -0.997 -2.692 1.00 0.00 C ATOM 257 O PRO A 17 -2.006 -0.439 -1.709 1.00 0.00 O ATOM 258 CB PRO A 17 -4.381 -0.921 -4.321 1.00 0.00 C ATOM 259 CG PRO A 17 -4.800 0.515 -4.343 1.00 0.00 C ATOM 260 CD PRO A 17 -5.323 0.844 -2.970 1.00 0.00 C ATOM 0 HA PRO A 17 -4.169 -2.214 -2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.557 -1.102 -5.011 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.199 -1.575 -4.623 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.958 1.158 -4.599 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.569 0.681 -5.098 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.037 1.851 -2.665 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.411 0.798 -2.936 1.00 0.00 H new ATOM 268 N CYS A 18 -1.657 -1.455 -3.625 1.00 0.00 N ATOM 269 CA CYS A 18 -0.180 -1.293 -3.495 1.00 0.00 C ATOM 270 C CYS A 18 0.515 -1.654 -4.811 1.00 0.00 C ATOM 271 O CYS A 18 0.509 -2.794 -5.233 1.00 0.00 O ATOM 272 CB CYS A 18 0.227 -2.266 -2.389 1.00 0.00 C ATOM 273 SG CYS A 18 1.735 -1.669 -1.584 1.00 0.00 S ATOM 0 H CYS A 18 -1.968 -1.934 -4.470 1.00 0.00 H new ATOM 0 HA CYS A 18 0.103 -0.266 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.576 -2.359 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.394 -3.259 -2.807 1.00 0.00 H new ATOM 278 N CYS A 19 1.113 -0.689 -5.464 1.00 0.00 N ATOM 279 CA CYS A 19 1.809 -0.972 -6.754 1.00 0.00 C ATOM 280 C CYS A 19 2.554 -2.307 -6.679 1.00 0.00 C ATOM 281 O CYS A 19 2.911 -2.774 -5.615 1.00 0.00 O ATOM 282 CB CYS A 19 2.806 0.176 -6.929 1.00 0.00 C ATOM 283 SG CYS A 19 1.922 1.699 -7.349 1.00 0.00 S ATOM 0 H CYS A 19 1.149 0.283 -5.158 1.00 0.00 H new ATOM 0 HA CYS A 19 1.109 -1.042 -7.586 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.376 0.317 -6.011 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.521 -0.068 -7.714 1.00 0.00 H new ATOM 288 N SER A 20 2.794 -2.924 -7.803 1.00 0.00 N ATOM 289 CA SER A 20 3.517 -4.227 -7.800 1.00 0.00 C ATOM 290 C SER A 20 4.935 -4.039 -7.253 1.00 0.00 C ATOM 291 O SER A 20 5.488 -2.958 -7.294 1.00 0.00 O ATOM 292 CB SER A 20 3.558 -4.661 -9.264 1.00 0.00 C ATOM 293 OG SER A 20 4.749 -5.399 -9.501 1.00 0.00 O ATOM 0 H SER A 20 2.520 -2.582 -8.724 1.00 0.00 H new ATOM 0 HA SER A 20 3.029 -4.971 -7.170 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.686 -5.271 -9.499 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.522 -3.788 -9.915 1.00 0.00 H new ATOM 0 HG SER A 20 4.778 -5.681 -10.439 1.00 0.00 H new ATOM 299 N GLY A 21 5.526 -5.083 -6.740 1.00 0.00 N ATOM 300 CA GLY A 21 6.907 -4.962 -6.191 1.00 0.00 C ATOM 301 C GLY A 21 6.840 -4.491 -4.735 1.00 0.00 C ATOM 302 O GLY A 21 7.851 -4.252 -4.105 1.00 0.00 O ATOM 0 H GLY A 21 5.113 -6.014 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.418 -5.923 -6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.486 -4.256 -6.786 1.00 0.00 H new ATOM 306 N LEU A 22 5.659 -4.356 -4.196 1.00 0.00 N ATOM 307 CA LEU A 22 5.532 -3.900 -2.782 1.00 0.00 C ATOM 308 C LEU A 22 4.685 -4.890 -1.980 1.00 0.00 C ATOM 309 O LEU A 22 3.878 -5.618 -2.526 1.00 0.00 O ATOM 310 CB LEU A 22 4.833 -2.542 -2.866 1.00 0.00 C ATOM 311 CG LEU A 22 5.832 -1.482 -3.332 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.093 -0.396 -4.116 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.514 -0.858 -2.113 1.00 0.00 C ATOM 0 H LEU A 22 4.777 -4.542 -4.673 1.00 0.00 H new ATOM 0 HA LEU A 22 6.498 -3.832 -2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.994 -2.595 -3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.426 -2.270 -1.892 1.00 0.00 H new ATOM 0 HG LEU A 22 6.583 -1.944 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.804 0.360 -4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.605 -0.841 -4.983 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.343 0.068 -3.476 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.227 -0.102 -2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.763 -0.395 -1.473 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.039 -1.632 -1.554 1.00 0.00 H new ATOM 325 N LYS A 23 4.861 -4.921 -0.689 1.00 0.00 N ATOM 326 CA LYS A 23 4.069 -5.859 0.154 1.00 0.00 C ATOM 327 C LYS A 23 3.687 -5.182 1.472 1.00 0.00 C ATOM 328 O LYS A 23 4.534 -4.842 2.273 1.00 0.00 O ATOM 329 CB LYS A 23 5.003 -7.043 0.409 1.00 0.00 C ATOM 330 CG LYS A 23 4.359 -7.996 1.417 1.00 0.00 C ATOM 331 CD LYS A 23 5.359 -9.089 1.798 1.00 0.00 C ATOM 332 CE LYS A 23 5.383 -9.253 3.319 1.00 0.00 C ATOM 333 NZ LYS A 23 5.862 -10.645 3.547 1.00 0.00 N ATOM 0 H LYS A 23 5.522 -4.335 -0.179 1.00 0.00 H new ATOM 0 HA LYS A 23 3.141 -6.169 -0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.205 -7.568 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.961 -6.688 0.789 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.049 -7.447 2.306 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.462 -8.443 0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.082 -10.031 1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.353 -8.830 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.048 -8.525 3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.393 -9.101 3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.906 -10.834 4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.206 -11.316 3.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.809 -10.758 3.133 1.00 0.00 H new ATOM 347 N CYS A 24 2.419 -4.982 1.704 1.00 0.00 N ATOM 348 CA CYS A 24 1.992 -4.326 2.972 1.00 0.00 C ATOM 349 C CYS A 24 2.481 -5.140 4.173 1.00 0.00 C ATOM 350 O CYS A 24 2.196 -6.314 4.295 1.00 0.00 O ATOM 351 CB CYS A 24 0.464 -4.314 2.920 1.00 0.00 C ATOM 352 SG CYS A 24 -0.089 -3.122 1.676 1.00 0.00 S ATOM 0 H CYS A 24 1.662 -5.244 1.072 1.00 0.00 H new ATOM 0 HA CYS A 24 2.402 -3.321 3.077 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.090 -5.309 2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.058 -4.051 3.897 1.00 0.00 H new ATOM 357 N ASP A 25 3.213 -4.526 5.063 1.00 0.00 N ATOM 358 CA ASP A 25 3.715 -5.271 6.252 1.00 0.00 C ATOM 359 C ASP A 25 2.609 -5.391 7.305 1.00 0.00 C ATOM 360 O ASP A 25 2.833 -5.852 8.406 1.00 0.00 O ATOM 361 CB ASP A 25 4.876 -4.434 6.788 1.00 0.00 C ATOM 362 CG ASP A 25 5.810 -5.323 7.612 1.00 0.00 C ATOM 363 OD1 ASP A 25 5.532 -6.508 7.709 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.785 -4.807 8.130 1.00 0.00 O ATOM 0 H ASP A 25 3.484 -3.544 5.018 1.00 0.00 H new ATOM 0 HA ASP A 25 4.028 -6.284 6.001 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.424 -3.981 5.961 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.496 -3.619 7.404 1.00 0.00 H new ATOM 369 N GLY A 26 1.415 -4.980 6.972 1.00 0.00 N ATOM 370 CA GLY A 26 0.294 -5.073 7.951 1.00 0.00 C ATOM 371 C GLY A 26 -0.156 -3.666 8.349 1.00 0.00 C ATOM 372 O GLY A 26 -1.068 -3.497 9.133 1.00 0.00 O ATOM 0 H GLY A 26 1.168 -4.584 6.065 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.540 -5.623 7.514 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.613 -5.627 8.834 1.00 0.00 H new ATOM 376 N SER A 27 0.474 -2.655 7.817 1.00 0.00 N ATOM 377 CA SER A 27 0.077 -1.262 8.173 1.00 0.00 C ATOM 378 C SER A 27 0.347 -0.315 7.004 1.00 0.00 C ATOM 379 O SER A 27 -0.517 0.426 6.580 1.00 0.00 O ATOM 380 CB SER A 27 0.951 -0.898 9.372 1.00 0.00 C ATOM 381 OG SER A 27 1.259 -2.077 10.103 1.00 0.00 O ATOM 0 H SER A 27 1.244 -2.732 7.153 1.00 0.00 H new ATOM 0 HA SER A 27 -0.986 -1.182 8.402 1.00 0.00 H new ATOM 0 HB2 SER A 27 1.868 -0.415 9.035 1.00 0.00 H new ATOM 0 HB3 SER A 27 0.432 -0.185 10.012 1.00 0.00 H new ATOM 0 HG SER A 27 1.821 -1.847 10.872 1.00 0.00 H new ATOM 387 N GLU A 28 1.540 -0.331 6.484 1.00 0.00 N ATOM 388 CA GLU A 28 1.870 0.572 5.345 1.00 0.00 C ATOM 389 C GLU A 28 2.545 -0.214 4.217 1.00 0.00 C ATOM 390 O GLU A 28 3.269 -1.160 4.455 1.00 0.00 O ATOM 391 CB GLU A 28 2.837 1.602 5.929 1.00 0.00 C ATOM 392 CG GLU A 28 2.045 2.743 6.568 1.00 0.00 C ATOM 393 CD GLU A 28 2.946 3.511 7.537 1.00 0.00 C ATOM 394 OE1 GLU A 28 3.996 3.962 7.107 1.00 0.00 O ATOM 395 OE2 GLU A 28 2.573 3.636 8.691 1.00 0.00 O ATOM 0 H GLU A 28 2.303 -0.931 6.798 1.00 0.00 H new ATOM 0 HA GLU A 28 0.981 1.036 4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.480 1.131 6.672 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.487 1.991 5.145 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.667 3.414 5.797 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.179 2.346 7.097 1.00 0.00 H new ATOM 402 N CYS A 29 2.320 0.175 2.990 1.00 0.00 N ATOM 403 CA CYS A 29 2.958 -0.549 1.851 1.00 0.00 C ATOM 404 C CYS A 29 4.477 -0.566 2.034 1.00 0.00 C ATOM 405 O CYS A 29 5.107 0.466 2.167 1.00 0.00 O ATOM 406 CB CYS A 29 2.572 0.248 0.605 1.00 0.00 C ATOM 407 SG CYS A 29 1.066 -0.452 -0.117 1.00 0.00 S ATOM 0 H CYS A 29 1.724 0.960 2.727 1.00 0.00 H new ATOM 0 HA CYS A 29 2.632 -1.587 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.411 1.294 0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.383 0.221 -0.123 1.00 0.00 H new ATOM 412 N HIS A 30 5.070 -1.727 2.049 1.00 0.00 N ATOM 413 CA HIS A 30 6.548 -1.805 2.235 1.00 0.00 C ATOM 414 C HIS A 30 7.228 -2.243 0.933 1.00 0.00 C ATOM 415 O HIS A 30 6.569 -2.561 -0.035 1.00 0.00 O ATOM 416 CB HIS A 30 6.746 -2.854 3.327 1.00 0.00 C ATOM 417 CG HIS A 30 6.860 -2.169 4.661 1.00 0.00 C ATOM 418 ND1 HIS A 30 7.561 -2.722 5.721 1.00 0.00 N ATOM 419 CD2 HIS A 30 6.365 -0.973 5.121 1.00 0.00 C ATOM 420 CE1 HIS A 30 7.469 -1.867 6.757 1.00 0.00 C ATOM 421 NE2 HIS A 30 6.751 -0.785 6.444 1.00 0.00 N ATOM 0 H HIS A 30 4.597 -2.624 1.941 1.00 0.00 H new ATOM 0 HA HIS A 30 6.984 -0.843 2.506 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.908 -3.551 3.334 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.644 -3.438 3.127 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.767 -0.284 4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.921 -2.035 7.723 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.533 0.009 7.046 1.00 0.00 H new ATOM 429 N PRO A 31 8.534 -2.244 0.956 1.00 0.00 N ATOM 430 CA PRO A 31 9.315 -2.650 -0.235 1.00 0.00 C ATOM 431 C PRO A 31 9.360 -4.177 -0.337 1.00 0.00 C ATOM 432 O PRO A 31 9.305 -4.875 0.655 1.00 0.00 O ATOM 433 CB PRO A 31 10.705 -2.088 0.040 1.00 0.00 C ATOM 434 CG PRO A 31 10.800 -1.974 1.531 1.00 0.00 C ATOM 435 CD PRO A 31 9.397 -1.864 2.078 1.00 0.00 C ATOM 0 HA PRO A 31 8.892 -2.288 -1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.480 -2.746 -0.354 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.838 -1.117 -0.438 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.305 -2.845 1.949 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.388 -1.100 1.810 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.251 -2.525 2.932 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.182 -0.851 2.419 1.00 0.00 H new ATOM 443 N GLN A 32 9.461 -4.704 -1.526 1.00 0.00 N ATOM 444 CA GLN A 32 9.512 -6.186 -1.677 1.00 0.00 C ATOM 445 C GLN A 32 10.656 -6.759 -0.836 1.00 0.00 C ATOM 446 O GLN A 32 10.381 -7.587 0.016 1.00 0.00 O ATOM 447 CB GLN A 32 9.764 -6.429 -3.166 1.00 0.00 C ATOM 448 CG GLN A 32 8.659 -7.325 -3.730 1.00 0.00 C ATOM 449 CD GLN A 32 9.157 -8.771 -3.810 1.00 0.00 C ATOM 450 OE1 GLN A 32 10.037 -9.196 -2.945 1.00 0.00 O flip ATOM 451 NE2 GLN A 32 8.740 -9.522 -4.669 1.00 0.00 N flip ATOM 452 OXT GLN A 32 11.787 -6.358 -1.058 1.00 0.00 O ATOM 0 H GLN A 32 9.510 -4.175 -2.397 1.00 0.00 H new ATOM 0 HA GLN A 32 8.595 -6.668 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.786 -5.480 -3.702 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.737 -6.899 -3.309 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.774 -7.270 -3.096 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.365 -6.976 -4.720 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.052 -9.191 -5.346 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.078 -10.483 -4.714 1.00 0.00 H new