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 101:sc= 0.0548 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= 0.196 (180deg=0.0823) USER MOD Single : A 27 SER OG : rot -6:sc= 0.574 USER MOD Single : A 30 HIS : no HD1:sc= -0.395 X(o=-0.4,f=-0.31) USER MOD Single : A 32 GLN : amide:sc= -0.4 K(o=-0.4,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 4 -1.953 3.708 -6.332 1.00 0.00 N ATOM 54 CA CYS A 4 -1.753 2.546 -5.421 1.00 0.00 C ATOM 55 C CYS A 4 -0.964 2.980 -4.184 1.00 0.00 C ATOM 56 O CYS A 4 -0.462 4.084 -4.113 1.00 0.00 O ATOM 57 CB CYS A 4 -0.953 1.531 -6.239 1.00 0.00 C ATOM 58 SG CYS A 4 0.606 2.279 -6.773 1.00 0.00 S ATOM 0 HA CYS A 4 -2.696 2.129 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.756 0.641 -5.641 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.531 1.211 -7.106 1.00 0.00 H new ATOM 63 N ALA A 5 -0.849 2.120 -3.210 1.00 0.00 N ATOM 64 CA ALA A 5 -0.090 2.487 -1.982 1.00 0.00 C ATOM 65 C ALA A 5 1.406 2.243 -2.194 1.00 0.00 C ATOM 66 O ALA A 5 1.851 1.119 -2.318 1.00 0.00 O ATOM 67 CB ALA A 5 -0.637 1.570 -0.888 1.00 0.00 C ATOM 0 H ALA A 5 -1.247 1.181 -3.211 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.205 3.540 -1.723 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.126 1.780 0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.706 1.746 -0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.470 0.530 -1.168 1.00 0.00 H new ATOM 73 N ARG A 6 2.183 3.288 -2.240 1.00 0.00 N ATOM 74 CA ARG A 6 3.650 3.122 -2.448 1.00 0.00 C ATOM 75 C ARG A 6 4.330 2.734 -1.129 1.00 0.00 C ATOM 76 O ARG A 6 3.735 2.099 -0.283 1.00 0.00 O ATOM 77 CB ARG A 6 4.131 4.491 -2.930 1.00 0.00 C ATOM 78 CG ARG A 6 4.746 4.353 -4.324 1.00 0.00 C ATOM 79 CD ARG A 6 4.651 5.692 -5.059 1.00 0.00 C ATOM 80 NE ARG A 6 3.305 5.686 -5.697 1.00 0.00 N ATOM 81 CZ ARG A 6 3.199 5.731 -6.997 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.128 5.203 -7.746 1.00 0.00 N ATOM 83 NH2 ARG A 6 2.163 6.303 -7.547 1.00 0.00 N ATOM 0 H ARG A 6 1.866 4.253 -2.142 1.00 0.00 H new ATOM 0 HA ARG A 6 3.886 2.334 -3.163 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.297 5.193 -2.956 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.866 4.896 -2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.788 4.043 -4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.225 3.579 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.757 6.529 -4.369 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.441 5.790 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 6 2.466 5.647 -5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.937 4.755 -7.315 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.045 5.238 -8.762 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.437 6.715 -6.961 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.080 6.339 -8.563 1.00 0.00 H new ATOM 97 N VAL A 7 5.570 3.103 -0.950 1.00 0.00 N ATOM 98 CA VAL A 7 6.279 2.748 0.315 1.00 0.00 C ATOM 99 C VAL A 7 5.959 3.770 1.413 1.00 0.00 C ATOM 100 O VAL A 7 6.842 4.274 2.078 1.00 0.00 O ATOM 101 CB VAL A 7 7.765 2.791 -0.040 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.580 2.169 1.095 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.003 2.003 -1.329 1.00 0.00 C ATOM 0 H VAL A 7 6.122 3.634 -1.623 1.00 0.00 H new ATOM 0 HA VAL A 7 5.977 1.772 0.696 1.00 0.00 H new ATOM 0 HB VAL A 7 8.074 3.826 -0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.640 2.200 0.841 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.410 2.730 2.014 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.272 1.134 1.239 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.062 2.033 -1.583 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.693 0.968 -1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.423 2.446 -2.139 1.00 0.00 H new ATOM 113 N LYS A 8 4.702 4.064 1.615 1.00 0.00 N ATOM 114 CA LYS A 8 4.307 5.032 2.667 1.00 0.00 C ATOM 115 C LYS A 8 2.804 5.312 2.580 1.00 0.00 C ATOM 116 O LYS A 8 2.349 6.409 2.840 1.00 0.00 O ATOM 117 CB LYS A 8 5.108 6.306 2.385 1.00 0.00 C ATOM 118 CG LYS A 8 4.976 6.676 0.907 1.00 0.00 C ATOM 119 CD LYS A 8 4.511 8.129 0.785 1.00 0.00 C ATOM 120 CE LYS A 8 3.018 8.162 0.450 1.00 0.00 C ATOM 121 NZ LYS A 8 2.954 8.559 -0.984 1.00 0.00 N ATOM 0 H LYS A 8 3.926 3.667 1.086 1.00 0.00 H new ATOM 0 HA LYS A 8 4.509 4.650 3.668 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.744 7.122 3.009 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.157 6.153 2.640 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.933 6.545 0.401 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.263 6.012 0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.697 8.661 1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.080 8.640 0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.556 7.188 0.611 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.487 8.875 1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.960 8.604 -1.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.395 9.493 -1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.461 7.858 -1.561 1.00 0.00 H new ATOM 135 N GLU A 9 2.030 4.325 2.216 1.00 0.00 N ATOM 136 CA GLU A 9 0.556 4.527 2.109 1.00 0.00 C ATOM 137 C GLU A 9 -0.182 3.393 2.804 1.00 0.00 C ATOM 138 O GLU A 9 0.198 2.241 2.733 1.00 0.00 O ATOM 139 CB GLU A 9 0.256 4.527 0.610 1.00 0.00 C ATOM 140 CG GLU A 9 -1.225 4.837 0.383 1.00 0.00 C ATOM 141 CD GLU A 9 -1.359 6.079 -0.499 1.00 0.00 C ATOM 142 OE1 GLU A 9 -0.611 7.018 -0.284 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.209 6.071 -1.374 1.00 0.00 O ATOM 0 H GLU A 9 2.356 3.386 1.988 1.00 0.00 H new ATOM 0 HA GLU A 9 0.233 5.453 2.584 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.875 5.269 0.105 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.505 3.557 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.716 3.987 -0.091 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.723 5.001 1.338 1.00 0.00 H new ATOM 150 N ALA A 10 -1.234 3.727 3.481 1.00 0.00 N ATOM 151 CA ALA A 10 -2.024 2.704 4.203 1.00 0.00 C ATOM 152 C ALA A 10 -2.782 1.816 3.211 1.00 0.00 C ATOM 153 O ALA A 10 -3.743 2.236 2.596 1.00 0.00 O ATOM 154 CB ALA A 10 -2.985 3.530 5.046 1.00 0.00 C ATOM 0 H ALA A 10 -1.586 4.680 3.567 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.413 2.029 4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.624 2.865 5.627 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.418 4.170 5.722 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.603 4.148 4.394 1.00 0.00 H new ATOM 160 N CYS A 11 -2.356 0.593 3.050 1.00 0.00 N ATOM 161 CA CYS A 11 -3.050 -0.321 2.097 1.00 0.00 C ATOM 162 C CYS A 11 -4.242 -0.996 2.781 1.00 0.00 C ATOM 163 O CYS A 11 -5.156 -1.466 2.132 1.00 0.00 O ATOM 164 CB CYS A 11 -1.998 -1.358 1.706 1.00 0.00 C ATOM 165 SG CYS A 11 -1.620 -2.403 3.134 1.00 0.00 S ATOM 0 H CYS A 11 -1.557 0.187 3.537 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.442 0.209 1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.364 -1.970 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.093 -0.860 1.357 1.00 0.00 H new ATOM 170 N GLY A 12 -4.241 -1.046 4.085 1.00 0.00 N ATOM 171 CA GLY A 12 -5.375 -1.689 4.809 1.00 0.00 C ATOM 172 C GLY A 12 -5.581 -3.111 4.281 1.00 0.00 C ATOM 173 O GLY A 12 -5.005 -3.493 3.282 1.00 0.00 O ATOM 0 H GLY A 12 -3.504 -0.669 4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.169 -1.714 5.879 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.285 -1.104 4.673 1.00 0.00 H new ATOM 177 N PRO A 13 -6.403 -3.849 4.977 1.00 0.00 N ATOM 178 CA PRO A 13 -6.696 -5.248 4.579 1.00 0.00 C ATOM 179 C PRO A 13 -7.595 -5.277 3.338 1.00 0.00 C ATOM 180 O PRO A 13 -7.669 -6.268 2.638 1.00 0.00 O ATOM 181 CB PRO A 13 -7.423 -5.821 5.792 1.00 0.00 C ATOM 182 CG PRO A 13 -8.017 -4.636 6.485 1.00 0.00 C ATOM 183 CD PRO A 13 -7.128 -3.454 6.189 1.00 0.00 C ATOM 0 HA PRO A 13 -5.802 -5.814 4.317 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.195 -6.529 5.491 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.736 -6.357 6.447 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.032 -4.452 6.132 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.080 -4.810 7.559 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.711 -2.547 6.028 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.445 -3.252 7.014 1.00 0.00 H new ATOM 191 N TRP A 14 -8.277 -4.200 3.059 1.00 0.00 N ATOM 192 CA TRP A 14 -9.168 -4.172 1.863 1.00 0.00 C ATOM 193 C TRP A 14 -9.212 -2.760 1.268 1.00 0.00 C ATOM 194 O TRP A 14 -10.144 -2.395 0.581 1.00 0.00 O ATOM 195 CB TRP A 14 -10.547 -4.585 2.384 1.00 0.00 C ATOM 196 CG TRP A 14 -11.158 -3.451 3.145 1.00 0.00 C ATOM 197 CD1 TRP A 14 -10.713 -2.984 4.334 1.00 0.00 C ATOM 198 CD2 TRP A 14 -12.311 -2.634 2.790 1.00 0.00 C ATOM 199 NE1 TRP A 14 -11.521 -1.935 4.733 1.00 0.00 N ATOM 200 CE2 TRP A 14 -12.520 -1.681 3.814 1.00 0.00 C ATOM 201 CE3 TRP A 14 -13.188 -2.629 1.690 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -13.562 -0.755 3.750 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -14.238 -1.698 1.622 1.00 0.00 C ATOM 204 CH2 TRP A 14 -14.424 -0.763 2.650 1.00 0.00 C ATOM 0 H TRP A 14 -8.256 -3.339 3.606 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.819 -4.836 1.072 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.192 -4.866 1.551 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.456 -5.460 3.027 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.865 -3.368 4.882 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -11.395 -1.413 5.600 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -13.053 -3.345 0.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -13.701 -0.037 4.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -14.906 -1.703 0.773 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -15.233 -0.050 2.592 1.00 0.00 H new ATOM 215 N GLU A 15 -8.211 -1.965 1.531 1.00 0.00 N ATOM 216 CA GLU A 15 -8.197 -0.578 0.983 1.00 0.00 C ATOM 217 C GLU A 15 -7.431 -0.542 -0.344 1.00 0.00 C ATOM 218 O GLU A 15 -7.254 -1.552 -0.995 1.00 0.00 O ATOM 219 CB GLU A 15 -7.480 0.254 2.048 1.00 0.00 C ATOM 220 CG GLU A 15 -8.516 0.972 2.915 1.00 0.00 C ATOM 221 CD GLU A 15 -8.910 2.293 2.252 1.00 0.00 C ATOM 222 OE1 GLU A 15 -9.649 2.248 1.283 1.00 0.00 O ATOM 223 OE2 GLU A 15 -8.465 3.326 2.724 1.00 0.00 O ATOM 0 H GLU A 15 -7.403 -2.215 2.101 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.198 -0.199 0.777 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.854 -0.389 2.667 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.820 0.981 1.574 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.396 0.342 3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.108 1.159 3.908 1.00 0.00 H new ATOM 230 N TRP A 16 -6.980 0.615 -0.752 1.00 0.00 N ATOM 231 CA TRP A 16 -6.228 0.714 -2.038 1.00 0.00 C ATOM 232 C TRP A 16 -5.256 -0.460 -2.177 1.00 0.00 C ATOM 233 O TRP A 16 -4.643 -0.877 -1.215 1.00 0.00 O ATOM 234 CB TRP A 16 -5.457 2.031 -1.950 1.00 0.00 C ATOM 235 CG TRP A 16 -6.413 3.179 -2.002 1.00 0.00 C ATOM 236 CD1 TRP A 16 -6.608 4.070 -1.004 1.00 0.00 C ATOM 237 CD2 TRP A 16 -7.301 3.576 -3.086 1.00 0.00 C ATOM 238 NE1 TRP A 16 -7.562 4.988 -1.406 1.00 0.00 N ATOM 239 CE2 TRP A 16 -8.019 4.726 -2.682 1.00 0.00 C ATOM 240 CE3 TRP A 16 -7.552 3.054 -4.368 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -8.953 5.337 -3.519 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -8.491 3.667 -5.214 1.00 0.00 C ATOM 243 CH2 TRP A 16 -9.189 4.806 -4.790 1.00 0.00 C ATOM 0 H TRP A 16 -7.100 1.495 -0.251 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.892 0.685 -2.902 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.882 2.066 -1.025 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.744 2.102 -2.771 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.102 4.066 -0.050 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -7.888 5.764 -0.830 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -7.019 2.177 -4.704 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -9.490 6.214 -3.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -8.676 3.258 -6.196 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -9.909 5.273 -5.445 1.00 0.00 H new ATOM 254 N PRO A 17 -5.146 -0.951 -3.381 1.00 0.00 N ATOM 255 CA PRO A 17 -4.235 -2.088 -3.660 1.00 0.00 C ATOM 256 C PRO A 17 -2.779 -1.613 -3.662 1.00 0.00 C ATOM 257 O PRO A 17 -2.431 -0.652 -4.320 1.00 0.00 O ATOM 258 CB PRO A 17 -4.656 -2.549 -5.052 1.00 0.00 C ATOM 259 CG PRO A 17 -5.279 -1.348 -5.690 1.00 0.00 C ATOM 260 CD PRO A 17 -5.854 -0.500 -4.584 1.00 0.00 C ATOM 0 HA PRO A 17 -4.297 -2.882 -2.916 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.799 -2.900 -5.627 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.363 -3.377 -4.996 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.537 -0.787 -6.258 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.059 -1.646 -6.391 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.689 0.561 -4.769 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.930 -0.644 -4.490 1.00 0.00 H new ATOM 268 N CYS A 18 -1.924 -2.279 -2.934 1.00 0.00 N ATOM 269 CA CYS A 18 -0.492 -1.863 -2.900 1.00 0.00 C ATOM 270 C CYS A 18 0.095 -1.874 -4.313 1.00 0.00 C ATOM 271 O CYS A 18 -0.182 -2.755 -5.103 1.00 0.00 O ATOM 272 CB CYS A 18 0.206 -2.903 -2.023 1.00 0.00 C ATOM 273 SG CYS A 18 1.737 -2.202 -1.360 1.00 0.00 S ATOM 0 H CYS A 18 -2.154 -3.092 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.367 -0.853 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.451 -3.207 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.425 -3.798 -2.606 1.00 0.00 H new ATOM 278 N CYS A 19 0.905 -0.904 -4.638 1.00 0.00 N ATOM 279 CA CYS A 19 1.509 -0.863 -6.001 1.00 0.00 C ATOM 280 C CYS A 19 2.094 -2.232 -6.360 1.00 0.00 C ATOM 281 O CYS A 19 2.118 -3.138 -5.551 1.00 0.00 O ATOM 282 CB CYS A 19 2.618 0.187 -5.914 1.00 0.00 C ATOM 283 SG CYS A 19 1.924 1.756 -5.335 1.00 0.00 S ATOM 0 H CYS A 19 1.175 -0.139 -4.020 1.00 0.00 H new ATOM 0 HA CYS A 19 0.776 -0.618 -6.770 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.399 -0.150 -5.233 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.083 0.322 -6.891 1.00 0.00 H new ATOM 288 N SER A 20 2.566 -2.390 -7.566 1.00 0.00 N ATOM 289 CA SER A 20 3.149 -3.701 -7.972 1.00 0.00 C ATOM 290 C SER A 20 4.597 -3.807 -7.487 1.00 0.00 C ATOM 291 O SER A 20 5.454 -3.044 -7.887 1.00 0.00 O ATOM 292 CB SER A 20 3.094 -3.705 -9.498 1.00 0.00 C ATOM 293 OG SER A 20 2.037 -2.859 -9.931 1.00 0.00 O ATOM 0 H SER A 20 2.573 -1.669 -8.288 1.00 0.00 H new ATOM 0 HA SER A 20 2.607 -4.544 -7.544 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.043 -3.360 -9.909 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.937 -4.719 -9.865 1.00 0.00 H new ATOM 0 HG SER A 20 2.405 -1.998 -10.219 1.00 0.00 H new ATOM 299 N GLY A 21 4.876 -4.746 -6.626 1.00 0.00 N ATOM 300 CA GLY A 21 6.268 -4.898 -6.114 1.00 0.00 C ATOM 301 C GLY A 21 6.332 -4.428 -4.659 1.00 0.00 C ATOM 302 O GLY A 21 7.378 -4.436 -4.041 1.00 0.00 O ATOM 0 H GLY A 21 4.201 -5.415 -6.255 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.581 -5.940 -6.185 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.957 -4.316 -6.726 1.00 0.00 H new ATOM 306 N LEU A 22 5.222 -4.017 -4.107 1.00 0.00 N ATOM 307 CA LEU A 22 5.224 -3.547 -2.692 1.00 0.00 C ATOM 308 C LEU A 22 4.373 -4.479 -1.825 1.00 0.00 C ATOM 309 O LEU A 22 3.217 -4.723 -2.108 1.00 0.00 O ATOM 310 CB LEU A 22 4.608 -2.149 -2.738 1.00 0.00 C ATOM 311 CG LEU A 22 5.630 -1.157 -3.295 1.00 0.00 C ATOM 312 CD1 LEU A 22 5.084 0.266 -3.165 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.937 -1.275 -2.506 1.00 0.00 C ATOM 0 H LEU A 22 4.316 -3.986 -4.574 1.00 0.00 H new ATOM 0 HA LEU A 22 6.225 -3.537 -2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.714 -2.155 -3.362 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.297 -1.844 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 22 5.817 -1.380 -4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.813 0.973 -3.562 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.153 0.351 -3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.897 0.489 -2.115 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.666 -0.568 -2.902 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.749 -1.052 -1.456 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.327 -2.289 -2.598 1.00 0.00 H new ATOM 325 N LYS A 23 4.936 -5.001 -0.771 1.00 0.00 N ATOM 326 CA LYS A 23 4.160 -5.917 0.112 1.00 0.00 C ATOM 327 C LYS A 23 3.906 -5.257 1.470 1.00 0.00 C ATOM 328 O LYS A 23 4.817 -5.031 2.242 1.00 0.00 O ATOM 329 CB LYS A 23 5.046 -7.153 0.273 1.00 0.00 C ATOM 330 CG LYS A 23 4.389 -8.128 1.251 1.00 0.00 C ATOM 331 CD LYS A 23 5.469 -8.818 2.086 1.00 0.00 C ATOM 332 CE LYS A 23 5.299 -8.433 3.557 1.00 0.00 C ATOM 333 NZ LYS A 23 6.267 -9.292 4.293 1.00 0.00 N ATOM 0 H LYS A 23 5.900 -4.833 -0.483 1.00 0.00 H new ATOM 0 HA LYS A 23 3.184 -6.165 -0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.195 -7.635 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.031 -6.862 0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.696 -7.595 1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.807 -8.870 0.705 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.397 -9.900 1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.458 -8.525 1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.510 -7.375 3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.278 -8.609 3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.450 -8.884 5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.870 -10.247 4.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.158 -9.346 3.760 1.00 0.00 H new ATOM 347 N CYS A 24 2.673 -4.948 1.769 1.00 0.00 N ATOM 348 CA CYS A 24 2.361 -4.305 3.078 1.00 0.00 C ATOM 349 C CYS A 24 2.830 -5.199 4.229 1.00 0.00 C ATOM 350 O CYS A 24 2.323 -6.286 4.428 1.00 0.00 O ATOM 351 CB CYS A 24 0.839 -4.163 3.095 1.00 0.00 C ATOM 352 SG CYS A 24 0.398 -2.412 3.220 1.00 0.00 S ATOM 0 H CYS A 24 1.869 -5.113 1.164 1.00 0.00 H new ATOM 0 HA CYS A 24 2.861 -3.344 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.413 -4.593 2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.421 -4.715 3.937 1.00 0.00 H new ATOM 357 N ASP A 25 3.794 -4.754 4.987 1.00 0.00 N ATOM 358 CA ASP A 25 4.293 -5.583 6.121 1.00 0.00 C ATOM 359 C ASP A 25 3.471 -5.305 7.383 1.00 0.00 C ATOM 360 O ASP A 25 4.008 -5.131 8.459 1.00 0.00 O ATOM 361 CB ASP A 25 5.745 -5.150 6.321 1.00 0.00 C ATOM 362 CG ASP A 25 6.656 -6.377 6.251 1.00 0.00 C ATOM 363 OD1 ASP A 25 6.278 -7.403 6.792 1.00 0.00 O ATOM 364 OD2 ASP A 25 7.717 -6.270 5.658 1.00 0.00 O ATOM 0 H ASP A 25 4.258 -3.853 4.871 1.00 0.00 H new ATOM 0 HA ASP A 25 4.211 -6.651 5.918 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.029 -4.428 5.555 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.858 -4.654 7.285 1.00 0.00 H new ATOM 369 N GLY A 26 2.173 -5.263 7.260 1.00 0.00 N ATOM 370 CA GLY A 26 1.320 -4.996 8.452 1.00 0.00 C ATOM 371 C GLY A 26 0.256 -3.957 8.097 1.00 0.00 C ATOM 372 O GLY A 26 -0.925 -4.173 8.289 1.00 0.00 O ATOM 0 H GLY A 26 1.666 -5.402 6.386 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.845 -5.918 8.786 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.934 -4.636 9.278 1.00 0.00 H new ATOM 376 N SER A 27 0.663 -2.829 7.581 1.00 0.00 N ATOM 377 CA SER A 27 -0.327 -1.776 7.214 1.00 0.00 C ATOM 378 C SER A 27 0.265 -0.834 6.166 1.00 0.00 C ATOM 379 O SER A 27 -0.379 -0.480 5.198 1.00 0.00 O ATOM 380 CB SER A 27 -0.607 -1.025 8.515 1.00 0.00 C ATOM 381 OG SER A 27 -1.292 -1.887 9.415 1.00 0.00 O ATOM 0 H SER A 27 1.638 -2.591 7.398 1.00 0.00 H new ATOM 0 HA SER A 27 -1.236 -2.196 6.783 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.328 -0.684 8.960 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.207 -0.138 8.315 1.00 0.00 H new ATOM 0 HG SER A 27 -1.509 -2.728 8.961 1.00 0.00 H new ATOM 387 N GLU A 28 1.488 -0.426 6.351 1.00 0.00 N ATOM 388 CA GLU A 28 2.125 0.494 5.365 1.00 0.00 C ATOM 389 C GLU A 28 2.825 -0.311 4.267 1.00 0.00 C ATOM 390 O GLU A 28 3.681 -1.131 4.533 1.00 0.00 O ATOM 391 CB GLU A 28 3.144 1.300 6.172 1.00 0.00 C ATOM 392 CG GLU A 28 2.434 2.453 6.883 1.00 0.00 C ATOM 393 CD GLU A 28 3.328 2.990 8.001 1.00 0.00 C ATOM 394 OE1 GLU A 28 3.425 2.332 9.024 1.00 0.00 O ATOM 395 OE2 GLU A 28 3.902 4.051 7.816 1.00 0.00 O ATOM 0 H GLU A 28 2.076 -0.689 7.142 1.00 0.00 H new ATOM 0 HA GLU A 28 1.397 1.138 4.872 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.637 0.657 6.901 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.921 1.688 5.513 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.206 3.247 6.172 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.484 2.111 7.295 1.00 0.00 H new ATOM 402 N CYS A 29 2.465 -0.083 3.034 1.00 0.00 N ATOM 403 CA CYS A 29 3.107 -0.834 1.917 1.00 0.00 C ATOM 404 C CYS A 29 4.632 -0.766 2.037 1.00 0.00 C ATOM 405 O CYS A 29 5.211 0.299 2.116 1.00 0.00 O ATOM 406 CB CYS A 29 2.636 -0.127 0.647 1.00 0.00 C ATOM 407 SG CYS A 29 1.113 -0.902 0.054 1.00 0.00 S ATOM 0 H CYS A 29 1.754 0.591 2.751 1.00 0.00 H new ATOM 0 HA CYS A 29 2.838 -1.890 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.464 0.930 0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.408 -0.183 -0.121 1.00 0.00 H new ATOM 412 N HIS A 30 5.285 -1.895 2.050 1.00 0.00 N ATOM 413 CA HIS A 30 6.771 -1.897 2.164 1.00 0.00 C ATOM 414 C HIS A 30 7.395 -2.480 0.893 1.00 0.00 C ATOM 415 O HIS A 30 6.696 -2.949 0.017 1.00 0.00 O ATOM 416 CB HIS A 30 7.073 -2.789 3.368 1.00 0.00 C ATOM 417 CG HIS A 30 7.370 -1.931 4.566 1.00 0.00 C ATOM 418 ND1 HIS A 30 8.484 -2.136 5.366 1.00 0.00 N ATOM 419 CD2 HIS A 30 6.708 -0.860 5.114 1.00 0.00 C ATOM 420 CE1 HIS A 30 8.459 -1.209 6.341 1.00 0.00 C ATOM 421 NE2 HIS A 30 7.397 -0.406 6.234 1.00 0.00 N ATOM 0 H HIS A 30 4.854 -2.817 1.987 1.00 0.00 H new ATOM 0 HA HIS A 30 7.179 -0.894 2.288 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.223 -3.439 3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.923 -3.436 3.151 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.791 -0.435 4.733 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.207 -1.125 7.116 1.00 0.00 H new ATOM 0 HE2 HIS A 30 7.145 0.373 6.843 1.00 0.00 H new ATOM 429 N PRO A 31 8.698 -2.429 0.838 1.00 0.00 N ATOM 430 CA PRO A 31 9.432 -2.958 -0.337 1.00 0.00 C ATOM 431 C PRO A 31 9.408 -4.490 -0.340 1.00 0.00 C ATOM 432 O PRO A 31 9.533 -5.124 0.689 1.00 0.00 O ATOM 433 CB PRO A 31 10.852 -2.438 -0.135 1.00 0.00 C ATOM 434 CG PRO A 31 10.977 -2.214 1.339 1.00 0.00 C ATOM 435 CD PRO A 31 9.601 -1.878 1.854 1.00 0.00 C ATOM 0 HA PRO A 31 8.999 -2.647 -1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.590 -3.158 -0.489 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.017 -1.514 -0.690 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.366 -3.105 1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.675 -1.403 1.548 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.421 -2.324 2.832 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.468 -0.802 1.965 1.00 0.00 H new ATOM 443 N GLN A 32 9.248 -5.089 -1.489 1.00 0.00 N ATOM 444 CA GLN A 32 9.217 -6.578 -1.555 1.00 0.00 C ATOM 445 C GLN A 32 10.453 -7.164 -0.869 1.00 0.00 C ATOM 446 O GLN A 32 10.408 -8.327 -0.502 1.00 0.00 O ATOM 447 CB GLN A 32 9.225 -6.911 -3.048 1.00 0.00 C ATOM 448 CG GLN A 32 10.538 -6.431 -3.671 1.00 0.00 C ATOM 449 CD GLN A 32 11.109 -7.531 -4.567 1.00 0.00 C ATOM 450 OE1 GLN A 32 10.587 -8.627 -4.612 1.00 0.00 O ATOM 451 NE2 GLN A 32 12.169 -7.284 -5.288 1.00 0.00 N ATOM 452 OXT GLN A 32 11.425 -6.441 -0.725 1.00 0.00 O ATOM 0 H GLN A 32 9.138 -4.612 -2.384 1.00 0.00 H new ATOM 0 HA GLN A 32 8.346 -6.994 -1.050 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.113 -7.986 -3.192 1.00 0.00 H new ATOM 0 HB3 GLN A 32 8.379 -6.433 -3.543 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.367 -5.525 -4.253 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.253 -6.177 -2.888 1.00 0.00 H new ATOM 0 HE21 GLN A 32 12.608 -6.364 -5.251 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.558 -8.011 -5.888 1.00 0.00 H new