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 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.938 X(o=-0.94,f=-1.4) USER MOD Single : A 32 GLN :FLIP amide:sc= -7.16! C(o=-7.8!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -2.132 3.021 -6.990 1.00 0.00 N ATOM 54 CA CYS A 4 -2.064 2.096 -5.822 1.00 0.00 C ATOM 55 C CYS A 4 -1.203 2.694 -4.705 1.00 0.00 C ATOM 56 O CYS A 4 -0.579 3.724 -4.870 1.00 0.00 O ATOM 57 CB CYS A 4 -1.420 0.818 -6.366 1.00 0.00 C ATOM 58 SG CYS A 4 0.018 1.243 -7.383 1.00 0.00 S ATOM 0 HA CYS A 4 -3.048 1.911 -5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.116 0.173 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.144 0.258 -6.959 1.00 0.00 H new ATOM 63 N ALA A 5 -1.169 2.052 -3.568 1.00 0.00 N ATOM 64 CA ALA A 5 -0.353 2.570 -2.430 1.00 0.00 C ATOM 65 C ALA A 5 1.140 2.494 -2.764 1.00 0.00 C ATOM 66 O ALA A 5 1.616 1.515 -3.304 1.00 0.00 O ATOM 67 CB ALA A 5 -0.688 1.647 -1.258 1.00 0.00 C ATOM 0 H ALA A 5 -1.674 1.186 -3.377 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.571 3.614 -2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.128 1.960 -0.377 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.756 1.700 -1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.420 0.622 -1.514 1.00 0.00 H new ATOM 73 N ARG A 6 1.883 3.518 -2.442 1.00 0.00 N ATOM 74 CA ARG A 6 3.346 3.499 -2.739 1.00 0.00 C ATOM 75 C ARG A 6 4.114 2.898 -1.557 1.00 0.00 C ATOM 76 O ARG A 6 3.566 2.166 -0.757 1.00 0.00 O ATOM 77 CB ARG A 6 3.731 4.967 -2.936 1.00 0.00 C ATOM 78 CG ARG A 6 2.898 5.567 -4.071 1.00 0.00 C ATOM 79 CD ARG A 6 2.114 6.773 -3.546 1.00 0.00 C ATOM 80 NE ARG A 6 0.687 6.356 -3.605 1.00 0.00 N ATOM 81 CZ ARG A 6 -0.216 7.023 -2.938 1.00 0.00 C ATOM 82 NH1 ARG A 6 -0.812 8.044 -3.490 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.525 6.665 -1.722 1.00 0.00 N ATOM 0 H ARG A 6 1.542 4.365 -1.987 1.00 0.00 H new ATOM 0 HA ARG A 6 3.583 2.895 -3.615 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.564 5.524 -2.014 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.793 5.047 -3.169 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.548 5.871 -4.892 1.00 0.00 H new ATOM 0 HG3 ARG A 6 2.212 4.819 -4.468 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.411 7.024 -2.528 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.293 7.657 -4.158 1.00 0.00 H new ATOM 0 HE ARG A 6 0.414 5.549 -4.166 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.573 8.321 -4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.517 8.565 -2.969 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.061 5.864 -1.293 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.230 7.186 -1.201 1.00 0.00 H new ATOM 97 N VAL A 7 5.379 3.200 -1.439 1.00 0.00 N ATOM 98 CA VAL A 7 6.175 2.647 -0.306 1.00 0.00 C ATOM 99 C VAL A 7 6.102 3.589 0.899 1.00 0.00 C ATOM 100 O VAL A 7 7.109 3.992 1.443 1.00 0.00 O ATOM 101 CB VAL A 7 7.607 2.556 -0.834 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.219 3.957 -0.904 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.440 1.684 0.107 1.00 0.00 C ATOM 0 H VAL A 7 5.895 3.805 -2.078 1.00 0.00 H new ATOM 0 HA VAL A 7 5.804 1.678 0.027 1.00 0.00 H new ATOM 0 HB VAL A 7 7.598 2.115 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.240 3.890 -1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.626 4.580 -1.573 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.228 4.400 0.092 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.462 1.618 -0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.447 2.127 1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.006 0.685 0.157 1.00 0.00 H new ATOM 113 N LYS A 8 4.912 3.934 1.317 1.00 0.00 N ATOM 114 CA LYS A 8 4.744 4.840 2.479 1.00 0.00 C ATOM 115 C LYS A 8 3.287 5.300 2.572 1.00 0.00 C ATOM 116 O LYS A 8 2.999 6.480 2.611 1.00 0.00 O ATOM 117 CB LYS A 8 5.663 6.041 2.221 1.00 0.00 C ATOM 118 CG LYS A 8 5.510 6.513 0.769 1.00 0.00 C ATOM 119 CD LYS A 8 6.644 7.482 0.423 1.00 0.00 C ATOM 120 CE LYS A 8 6.085 8.645 -0.398 1.00 0.00 C ATOM 121 NZ LYS A 8 7.164 8.988 -1.366 1.00 0.00 N ATOM 0 H LYS A 8 4.040 3.619 0.892 1.00 0.00 H new ATOM 0 HA LYS A 8 4.996 4.343 3.416 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.415 6.853 2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.699 5.765 2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.530 5.658 0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.546 7.003 0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.108 7.856 1.335 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.420 6.964 -0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.168 8.359 -0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.841 9.496 0.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.854 9.779 -1.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.022 9.263 -0.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.370 8.162 -1.963 1.00 0.00 H new ATOM 135 N GLU A 9 2.365 4.377 2.605 1.00 0.00 N ATOM 136 CA GLU A 9 0.929 4.764 2.688 1.00 0.00 C ATOM 137 C GLU A 9 0.096 3.623 3.249 1.00 0.00 C ATOM 138 O GLU A 9 0.282 2.465 2.923 1.00 0.00 O ATOM 139 CB GLU A 9 0.515 5.075 1.250 1.00 0.00 C ATOM 140 CG GLU A 9 0.489 6.591 1.043 1.00 0.00 C ATOM 141 CD GLU A 9 -0.952 7.094 1.133 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.830 6.278 1.364 1.00 0.00 O ATOM 143 OE2 GLU A 9 -1.155 8.286 0.972 1.00 0.00 O ATOM 0 H GLU A 9 2.544 3.373 2.578 1.00 0.00 H new ATOM 0 HA GLU A 9 0.776 5.616 3.350 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.213 4.614 0.551 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.468 4.652 1.044 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.104 7.082 1.797 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.913 6.843 0.071 1.00 0.00 H new ATOM 150 N ALA A 10 -0.824 3.962 4.097 1.00 0.00 N ATOM 151 CA ALA A 10 -1.705 2.945 4.713 1.00 0.00 C ATOM 152 C ALA A 10 -2.208 1.958 3.654 1.00 0.00 C ATOM 153 O ALA A 10 -2.778 2.345 2.652 1.00 0.00 O ATOM 154 CB ALA A 10 -2.850 3.775 5.275 1.00 0.00 C ATOM 0 H ALA A 10 -1.006 4.920 4.395 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.207 2.341 5.471 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.572 3.118 5.760 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.460 4.487 6.003 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.339 4.316 4.465 1.00 0.00 H new ATOM 160 N CYS A 11 -1.997 0.687 3.865 1.00 0.00 N ATOM 161 CA CYS A 11 -2.459 -0.320 2.867 1.00 0.00 C ATOM 162 C CYS A 11 -3.341 -1.379 3.542 1.00 0.00 C ATOM 163 O CYS A 11 -3.539 -1.365 4.740 1.00 0.00 O ATOM 164 CB CYS A 11 -1.178 -0.951 2.320 1.00 0.00 C ATOM 165 SG CYS A 11 -0.131 -1.490 3.697 1.00 0.00 S ATOM 0 H CYS A 11 -1.526 0.303 4.684 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.061 0.129 2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.423 -1.800 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.641 -0.231 1.702 1.00 0.00 H new ATOM 170 N GLY A 12 -3.873 -2.295 2.778 1.00 0.00 N ATOM 171 CA GLY A 12 -4.744 -3.353 3.369 1.00 0.00 C ATOM 172 C GLY A 12 -5.661 -3.923 2.284 1.00 0.00 C ATOM 173 O GLY A 12 -5.892 -3.291 1.273 1.00 0.00 O ATOM 0 H GLY A 12 -3.742 -2.357 1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.131 -4.147 3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.339 -2.937 4.182 1.00 0.00 H new ATOM 177 N PRO A 13 -6.151 -5.107 2.532 1.00 0.00 N ATOM 178 CA PRO A 13 -7.053 -5.778 1.563 1.00 0.00 C ATOM 179 C PRO A 13 -8.439 -5.123 1.570 1.00 0.00 C ATOM 180 O PRO A 13 -9.291 -5.445 0.766 1.00 0.00 O ATOM 181 CB PRO A 13 -7.127 -7.212 2.078 1.00 0.00 C ATOM 182 CG PRO A 13 -6.818 -7.118 3.539 1.00 0.00 C ATOM 183 CD PRO A 13 -5.914 -5.926 3.726 1.00 0.00 C ATOM 0 HA PRO A 13 -6.697 -5.715 0.535 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.115 -7.640 1.911 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.411 -7.853 1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.733 -7.002 4.119 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.332 -8.029 3.889 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.157 -5.381 4.638 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.869 -6.226 3.803 1.00 0.00 H new ATOM 191 N TRP A 14 -8.671 -4.207 2.470 1.00 0.00 N ATOM 192 CA TRP A 14 -10.003 -3.536 2.524 1.00 0.00 C ATOM 193 C TRP A 14 -9.828 -2.016 2.567 1.00 0.00 C ATOM 194 O TRP A 14 -10.780 -1.275 2.714 1.00 0.00 O ATOM 195 CB TRP A 14 -10.649 -4.042 3.814 1.00 0.00 C ATOM 196 CG TRP A 14 -9.781 -3.691 4.979 1.00 0.00 C ATOM 197 CD1 TRP A 14 -8.904 -4.531 5.575 1.00 0.00 C ATOM 198 CD2 TRP A 14 -9.690 -2.428 5.699 1.00 0.00 C ATOM 199 NE1 TRP A 14 -8.281 -3.864 6.615 1.00 0.00 N ATOM 200 CE2 TRP A 14 -8.733 -2.564 6.732 1.00 0.00 C ATOM 201 CE3 TRP A 14 -10.341 -1.188 5.557 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -8.432 -1.509 7.593 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -10.039 -0.124 6.423 1.00 0.00 C ATOM 204 CH2 TRP A 14 -9.086 -0.285 7.439 1.00 0.00 C ATOM 0 H TRP A 14 -7.998 -3.894 3.170 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.614 -3.758 1.649 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.637 -3.598 3.937 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.789 -5.122 3.764 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.720 -5.555 5.286 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.575 -4.281 7.221 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -11.077 -1.054 4.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.697 -1.638 8.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.544 0.824 6.306 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.858 0.537 8.102 1.00 0.00 H new ATOM 215 N GLU A 15 -8.618 -1.548 2.439 1.00 0.00 N ATOM 216 CA GLU A 15 -8.377 -0.077 2.471 1.00 0.00 C ATOM 217 C GLU A 15 -7.717 0.376 1.169 1.00 0.00 C ATOM 218 O GLU A 15 -8.273 1.146 0.411 1.00 0.00 O ATOM 219 CB GLU A 15 -7.438 0.142 3.656 1.00 0.00 C ATOM 220 CG GLU A 15 -7.340 1.638 3.963 1.00 0.00 C ATOM 221 CD GLU A 15 -6.981 1.835 5.436 1.00 0.00 C ATOM 222 OE1 GLU A 15 -5.823 1.653 5.773 1.00 0.00 O ATOM 223 OE2 GLU A 15 -7.872 2.162 6.204 1.00 0.00 O ATOM 0 H GLU A 15 -7.784 -2.121 2.313 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.300 0.494 2.573 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -7.807 -0.395 4.530 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.450 -0.259 3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.584 2.101 3.329 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.288 2.128 3.740 1.00 0.00 H new ATOM 230 N TRP A 16 -6.534 -0.099 0.907 1.00 0.00 N ATOM 231 CA TRP A 16 -5.829 0.298 -0.345 1.00 0.00 C ATOM 232 C TRP A 16 -4.871 -0.811 -0.786 1.00 0.00 C ATOM 233 O TRP A 16 -4.095 -1.309 0.004 1.00 0.00 O ATOM 234 CB TRP A 16 -5.049 1.561 0.023 1.00 0.00 C ATOM 235 CG TRP A 16 -5.804 2.767 -0.432 1.00 0.00 C ATOM 236 CD1 TRP A 16 -6.379 2.912 -1.649 1.00 0.00 C ATOM 237 CD2 TRP A 16 -6.079 3.997 0.298 1.00 0.00 C ATOM 238 NE1 TRP A 16 -6.988 4.152 -1.712 1.00 0.00 N ATOM 239 CE2 TRP A 16 -6.831 4.859 -0.535 1.00 0.00 C ATOM 240 CE3 TRP A 16 -5.751 4.446 1.591 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -7.244 6.119 -0.102 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -6.165 5.713 2.031 1.00 0.00 C ATOM 243 CH2 TRP A 16 -6.910 6.548 1.186 1.00 0.00 C ATOM 0 H TRP A 16 -6.022 -0.747 1.506 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.520 0.470 -1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.893 1.603 1.101 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.063 1.540 -0.442 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.364 2.179 -2.442 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.491 4.502 -2.527 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -5.177 3.811 2.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -7.817 6.758 -0.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.908 6.047 3.026 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -7.226 7.522 1.530 1.00 0.00 H new ATOM 254 N PRO A 17 -4.953 -1.157 -2.043 1.00 0.00 N ATOM 255 CA PRO A 17 -4.074 -2.216 -2.600 1.00 0.00 C ATOM 256 C PRO A 17 -2.626 -1.723 -2.657 1.00 0.00 C ATOM 257 O PRO A 17 -2.361 -0.542 -2.565 1.00 0.00 O ATOM 258 CB PRO A 17 -4.634 -2.444 -4.001 1.00 0.00 C ATOM 259 CG PRO A 17 -5.326 -1.164 -4.347 1.00 0.00 C ATOM 260 CD PRO A 17 -5.857 -0.603 -3.055 1.00 0.00 C ATOM 0 HA PRO A 17 -4.061 -3.128 -2.003 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.840 -2.670 -4.713 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.326 -3.286 -4.018 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.636 -0.465 -4.819 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.135 -1.340 -5.055 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.841 0.487 -3.054 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.889 -0.906 -2.880 1.00 0.00 H new ATOM 268 N CYS A 18 -1.686 -2.615 -2.806 1.00 0.00 N ATOM 269 CA CYS A 18 -0.257 -2.187 -2.863 1.00 0.00 C ATOM 270 C CYS A 18 0.254 -2.230 -4.307 1.00 0.00 C ATOM 271 O CYS A 18 -0.031 -3.148 -5.050 1.00 0.00 O ATOM 272 CB CYS A 18 0.496 -3.195 -1.994 1.00 0.00 C ATOM 273 SG CYS A 18 1.938 -2.391 -1.252 1.00 0.00 S ATOM 0 H CYS A 18 -1.843 -3.619 -2.891 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.119 -1.165 -2.511 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.160 -3.581 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.811 -4.047 -2.596 1.00 0.00 H new ATOM 278 N CYS A 19 1.005 -1.241 -4.708 1.00 0.00 N ATOM 279 CA CYS A 19 1.536 -1.219 -6.102 1.00 0.00 C ATOM 280 C CYS A 19 2.304 -2.509 -6.404 1.00 0.00 C ATOM 281 O CYS A 19 2.292 -3.447 -5.631 1.00 0.00 O ATOM 282 CB CYS A 19 2.476 -0.014 -6.148 1.00 0.00 C ATOM 283 SG CYS A 19 1.508 1.512 -6.047 1.00 0.00 S ATOM 0 H CYS A 19 1.275 -0.445 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 19 0.740 -1.147 -6.843 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.186 -0.062 -5.323 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.057 -0.028 -7.070 1.00 0.00 H new ATOM 288 N SER A 20 2.971 -2.560 -7.525 1.00 0.00 N ATOM 289 CA SER A 20 3.742 -3.785 -7.883 1.00 0.00 C ATOM 290 C SER A 20 5.149 -3.718 -7.281 1.00 0.00 C ATOM 291 O SER A 20 5.880 -2.771 -7.494 1.00 0.00 O ATOM 292 CB SER A 20 3.812 -3.775 -9.409 1.00 0.00 C ATOM 293 OG SER A 20 4.991 -4.447 -9.830 1.00 0.00 O ATOM 0 H SER A 20 3.015 -1.805 -8.209 1.00 0.00 H new ATOM 0 HA SER A 20 3.276 -4.694 -7.502 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.932 -4.263 -9.828 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.813 -2.749 -9.778 1.00 0.00 H new ATOM 0 HG SER A 20 5.038 -4.443 -10.809 1.00 0.00 H new ATOM 299 N GLY A 21 5.532 -4.713 -6.528 1.00 0.00 N ATOM 300 CA GLY A 21 6.887 -4.701 -5.912 1.00 0.00 C ATOM 301 C GLY A 21 6.771 -4.315 -4.437 1.00 0.00 C ATOM 302 O GLY A 21 7.721 -4.403 -3.685 1.00 0.00 O ATOM 0 H GLY A 21 4.965 -5.533 -6.313 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.350 -5.683 -6.007 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.530 -3.993 -6.435 1.00 0.00 H new ATOM 306 N LEU A 22 5.612 -3.886 -4.016 1.00 0.00 N ATOM 307 CA LEU A 22 5.434 -3.494 -2.587 1.00 0.00 C ATOM 308 C LEU A 22 4.432 -4.426 -1.903 1.00 0.00 C ATOM 309 O LEU A 22 3.464 -4.856 -2.498 1.00 0.00 O ATOM 310 CB LEU A 22 4.889 -2.066 -2.632 1.00 0.00 C ATOM 311 CG LEU A 22 5.994 -1.106 -3.076 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.433 -0.122 -4.103 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.516 -0.331 -1.864 1.00 0.00 C ATOM 0 H LEU A 22 4.781 -3.790 -4.599 1.00 0.00 H new ATOM 0 HA LEU A 22 6.365 -3.559 -2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.046 -2.010 -3.321 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.517 -1.777 -1.649 1.00 0.00 H new ATOM 0 HG LEU A 22 6.809 -1.675 -3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.220 0.562 -4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.061 -0.671 -4.968 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.617 0.446 -3.655 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.303 0.353 -2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.700 0.237 -1.417 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.917 -1.030 -1.130 1.00 0.00 H new ATOM 325 N LYS A 23 4.653 -4.740 -0.656 1.00 0.00 N ATOM 326 CA LYS A 23 3.708 -5.640 0.064 1.00 0.00 C ATOM 327 C LYS A 23 3.273 -5.001 1.386 1.00 0.00 C ATOM 328 O LYS A 23 4.087 -4.670 2.225 1.00 0.00 O ATOM 329 CB LYS A 23 4.499 -6.926 0.318 1.00 0.00 C ATOM 330 CG LYS A 23 5.518 -6.695 1.436 1.00 0.00 C ATOM 331 CD LYS A 23 6.428 -7.919 1.557 1.00 0.00 C ATOM 332 CE LYS A 23 5.717 -9.007 2.367 1.00 0.00 C ATOM 333 NZ LYS A 23 6.781 -9.606 3.221 1.00 0.00 N ATOM 0 H LYS A 23 5.446 -4.413 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 23 2.800 -5.830 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.820 -7.733 0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.010 -7.236 -0.594 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.112 -5.806 1.223 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.004 -6.516 2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.682 -8.296 0.566 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.364 -7.643 2.042 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.914 -8.587 2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.267 -9.755 1.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.372 -10.361 3.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.529 -10.003 2.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.187 -8.872 3.836 1.00 0.00 H new ATOM 347 N CYS A 24 1.994 -4.827 1.578 1.00 0.00 N ATOM 348 CA CYS A 24 1.510 -4.213 2.848 1.00 0.00 C ATOM 349 C CYS A 24 2.115 -4.954 4.043 1.00 0.00 C ATOM 350 O CYS A 24 1.681 -6.031 4.401 1.00 0.00 O ATOM 351 CB CYS A 24 -0.009 -4.386 2.818 1.00 0.00 C ATOM 352 SG CYS A 24 -0.764 -3.364 4.108 1.00 0.00 S ATOM 0 H CYS A 24 1.264 -5.083 0.913 1.00 0.00 H new ATOM 0 HA CYS A 24 1.794 -3.165 2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.398 -4.101 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.269 -5.433 2.972 1.00 0.00 H new ATOM 357 N ASP A 25 3.120 -4.392 4.658 1.00 0.00 N ATOM 358 CA ASP A 25 3.753 -5.078 5.822 1.00 0.00 C ATOM 359 C ASP A 25 3.004 -4.751 7.115 1.00 0.00 C ATOM 360 O ASP A 25 3.585 -4.304 8.084 1.00 0.00 O ATOM 361 CB ASP A 25 5.179 -4.534 5.876 1.00 0.00 C ATOM 362 CG ASP A 25 6.085 -5.551 6.571 1.00 0.00 C ATOM 363 OD1 ASP A 25 6.184 -5.494 7.785 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.663 -6.371 5.878 1.00 0.00 O ATOM 0 H ASP A 25 3.529 -3.492 4.407 1.00 0.00 H new ATOM 0 HA ASP A 25 3.732 -6.163 5.716 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.543 -4.336 4.868 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.198 -3.586 6.414 1.00 0.00 H new ATOM 369 N GLY A 26 1.719 -4.976 7.143 1.00 0.00 N ATOM 370 CA GLY A 26 0.941 -4.683 8.378 1.00 0.00 C ATOM 371 C GLY A 26 -0.008 -3.513 8.123 1.00 0.00 C ATOM 372 O GLY A 26 -1.213 -3.663 8.141 1.00 0.00 O ATOM 0 H GLY A 26 1.176 -5.350 6.365 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.375 -5.564 8.680 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.618 -4.443 9.198 1.00 0.00 H new ATOM 376 N SER A 27 0.524 -2.343 7.889 1.00 0.00 N ATOM 377 CA SER A 27 -0.360 -1.166 7.641 1.00 0.00 C ATOM 378 C SER A 27 0.313 -0.163 6.697 1.00 0.00 C ATOM 379 O SER A 27 -0.174 0.930 6.501 1.00 0.00 O ATOM 380 CB SER A 27 -0.569 -0.536 9.016 1.00 0.00 C ATOM 381 OG SER A 27 0.618 -0.685 9.785 1.00 0.00 O ATOM 0 H SER A 27 1.525 -2.151 7.859 1.00 0.00 H new ATOM 0 HA SER A 27 -1.298 -1.458 7.168 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.818 0.520 8.911 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.408 -1.013 9.524 1.00 0.00 H new ATOM 0 HG SER A 27 0.489 -0.280 10.668 1.00 0.00 H new ATOM 387 N GLU A 28 1.424 -0.516 6.113 1.00 0.00 N ATOM 388 CA GLU A 28 2.107 0.436 5.191 1.00 0.00 C ATOM 389 C GLU A 28 2.800 -0.321 4.056 1.00 0.00 C ATOM 390 O GLU A 28 3.624 -1.184 4.285 1.00 0.00 O ATOM 391 CB GLU A 28 3.135 1.158 6.064 1.00 0.00 C ATOM 392 CG GLU A 28 2.411 1.954 7.151 1.00 0.00 C ATOM 393 CD GLU A 28 3.363 2.997 7.739 1.00 0.00 C ATOM 394 OE1 GLU A 28 3.742 3.900 7.012 1.00 0.00 O ATOM 395 OE2 GLU A 28 3.696 2.876 8.907 1.00 0.00 O ATOM 0 H GLU A 28 1.887 -1.417 6.233 1.00 0.00 H new ATOM 0 HA GLU A 28 1.408 1.129 4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.814 0.436 6.518 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.742 1.826 5.453 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.531 2.444 6.733 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.060 1.283 7.935 1.00 0.00 H new ATOM 402 N CYS A 29 2.473 -0.003 2.834 1.00 0.00 N ATOM 403 CA CYS A 29 3.116 -0.704 1.686 1.00 0.00 C ATOM 404 C CYS A 29 4.640 -0.598 1.794 1.00 0.00 C ATOM 405 O CYS A 29 5.214 0.453 1.594 1.00 0.00 O ATOM 406 CB CYS A 29 2.610 0.027 0.442 1.00 0.00 C ATOM 407 SG CYS A 29 1.163 -0.837 -0.219 1.00 0.00 S ATOM 0 H CYS A 29 1.790 0.711 2.580 1.00 0.00 H new ATOM 0 HA CYS A 29 2.873 -1.766 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.350 1.056 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.396 0.071 -0.312 1.00 0.00 H new ATOM 412 N HIS A 30 5.300 -1.678 2.115 1.00 0.00 N ATOM 413 CA HIS A 30 6.786 -1.633 2.241 1.00 0.00 C ATOM 414 C HIS A 30 7.450 -2.137 0.956 1.00 0.00 C ATOM 415 O HIS A 30 6.820 -2.785 0.144 1.00 0.00 O ATOM 416 CB HIS A 30 7.111 -2.561 3.410 1.00 0.00 C ATOM 417 CG HIS A 30 7.349 -1.744 4.650 1.00 0.00 C ATOM 418 ND1 HIS A 30 8.624 -1.413 5.083 1.00 0.00 N ATOM 419 CD2 HIS A 30 6.486 -1.186 5.561 1.00 0.00 C ATOM 420 CE1 HIS A 30 8.494 -0.688 6.210 1.00 0.00 C ATOM 421 NE2 HIS A 30 7.211 -0.520 6.546 1.00 0.00 N ATOM 0 H HIS A 30 4.876 -2.588 2.295 1.00 0.00 H new ATOM 0 HA HIS A 30 7.152 -0.620 2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.289 -3.258 3.574 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.994 -3.157 3.180 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.409 -1.253 5.520 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.325 -0.291 6.774 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.842 -0.013 7.351 1.00 0.00 H new ATOM 429 N PRO A 31 8.710 -1.820 0.822 1.00 0.00 N ATOM 430 CA PRO A 31 9.482 -2.244 -0.374 1.00 0.00 C ATOM 431 C PRO A 31 9.811 -3.740 -0.305 1.00 0.00 C ATOM 432 O PRO A 31 10.836 -4.125 0.217 1.00 0.00 O ATOM 433 CB PRO A 31 10.755 -1.406 -0.290 1.00 0.00 C ATOM 434 CG PRO A 31 10.908 -1.072 1.161 1.00 0.00 C ATOM 435 CD PRO A 31 9.525 -1.041 1.760 1.00 0.00 C ATOM 0 HA PRO A 31 8.937 -2.099 -1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.617 -1.961 -0.660 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.673 -0.503 -0.896 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.528 -1.814 1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.402 -0.108 1.284 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.513 -1.480 2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.155 -0.020 1.856 1.00 0.00 H new ATOM 443 N GLN A 32 8.940 -4.567 -0.841 1.00 0.00 N ATOM 444 CA GLN A 32 9.152 -6.056 -0.840 1.00 0.00 C ATOM 445 C GLN A 32 10.141 -6.497 0.245 1.00 0.00 C ATOM 446 O GLN A 32 10.044 -5.990 1.350 1.00 0.00 O ATOM 447 CB GLN A 32 9.688 -6.398 -2.237 1.00 0.00 C ATOM 448 CG GLN A 32 10.867 -5.487 -2.601 1.00 0.00 C ATOM 449 CD GLN A 32 12.128 -5.959 -1.872 1.00 0.00 C ATOM 450 OE1 GLN A 32 12.958 -6.759 -2.484 1.00 0.00 O flip ATOM 451 NE2 GLN A 32 12.361 -5.596 -0.737 1.00 0.00 N flip ATOM 452 OXT GLN A 32 10.974 -7.341 -0.046 1.00 0.00 O ATOM 0 H GLN A 32 8.074 -4.267 -1.288 1.00 0.00 H new ATOM 0 HA GLN A 32 8.222 -6.579 -0.619 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.005 -7.441 -2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.893 -6.286 -2.975 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.031 -5.502 -3.678 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.641 -4.457 -2.327 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.713 -4.971 -0.258 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.205 -5.916 -0.262 1.00 0.00 H new