USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 Set 1.1: A 53 CYS SG : rot 172:sc= -0.17 USER MOD Set 1.2: A 56 CYS SG : rot -57:sc= 0.00385 USER MOD Set 1.3: A 61 HIS : no HE2:sc= -6.06! C(o=-7.9!,f=-4.4!) USER MOD Set 1.4: A 66 CYS SG : rot 56:sc=-0.00983 USER MOD Set 1.5: A 68 SER OG : rot 41:sc= -1.65 USER MOD Single : A 57 LYS NZ :NH3+ -151:sc= 0.384 (180deg=0.096) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= -0.0202 X(o=-0.02,f=-0.0095) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0811) USER MOD Single : A 70 THR OG1 : rot 150:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.208 K(o=-0.21,f=-3.7!) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -5.81! C(o=-5.8!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 17 N PRO A 50 50.723 -5.295 5.705 1.00 0.00 N ATOM 18 CA PRO A 50 49.686 -6.286 6.061 1.00 0.00 C ATOM 19 C PRO A 50 48.781 -6.570 4.853 1.00 0.00 C ATOM 20 O PRO A 50 48.965 -6.004 3.794 1.00 0.00 O ATOM 21 CB PRO A 50 48.968 -5.643 7.256 1.00 0.00 C ATOM 22 CG PRO A 50 49.314 -4.133 7.218 1.00 0.00 C ATOM 23 CD PRO A 50 50.609 -4.013 6.405 1.00 0.00 C ATOM 0 HA PRO A 50 50.072 -7.269 6.332 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.891 -5.796 7.189 1.00 0.00 H new ATOM 0 HB3 PRO A 50 49.296 -6.093 8.193 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.510 -3.561 6.756 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.448 -3.739 8.225 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.561 -3.180 5.703 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.469 -3.836 7.051 1.00 0.00 H new ATOM 31 N GLY A 51 47.859 -7.496 4.960 1.00 0.00 N ATOM 32 CA GLY A 51 47.039 -7.838 3.753 1.00 0.00 C ATOM 33 C GLY A 51 45.522 -7.679 3.958 1.00 0.00 C ATOM 34 O GLY A 51 45.059 -6.838 4.701 1.00 0.00 O ATOM 0 H GLY A 51 47.641 -8.019 5.808 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.351 -7.204 2.923 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.250 -8.868 3.464 1.00 0.00 H new ATOM 38 N LEU A 52 44.779 -8.498 3.230 1.00 0.00 N ATOM 39 CA LEU A 52 43.276 -8.501 3.225 1.00 0.00 C ATOM 40 C LEU A 52 42.702 -7.303 3.955 1.00 0.00 C ATOM 41 O LEU A 52 42.193 -6.379 3.361 1.00 0.00 O ATOM 42 CB LEU A 52 42.751 -9.778 3.890 1.00 0.00 C ATOM 43 CG LEU A 52 41.219 -9.699 4.068 1.00 0.00 C ATOM 44 CD1 LEU A 52 40.875 -9.092 5.418 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.583 -8.861 2.955 1.00 0.00 C ATOM 0 H LEU A 52 45.183 -9.199 2.609 1.00 0.00 H new ATOM 0 HA LEU A 52 42.960 -8.455 2.183 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.009 -10.645 3.282 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.230 -9.915 4.860 1.00 0.00 H new ATOM 0 HG LEU A 52 40.822 -10.713 4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.792 -9.043 5.529 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.294 -9.710 6.212 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.292 -8.087 5.482 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.504 -8.820 3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 52 40.991 -7.851 2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 52 40.801 -9.315 1.988 1.00 0.00 H new ATOM 57 N CYS A 53 42.796 -7.362 5.234 1.00 0.00 N ATOM 58 CA CYS A 53 42.300 -6.283 6.141 1.00 0.00 C ATOM 59 C CYS A 53 41.877 -6.874 7.501 1.00 0.00 C ATOM 60 O CYS A 53 41.142 -7.835 7.560 1.00 0.00 O ATOM 61 CB CYS A 53 41.126 -5.540 5.493 1.00 0.00 C ATOM 62 SG CYS A 53 40.498 -4.268 6.605 1.00 0.00 S ATOM 0 H CYS A 53 43.216 -8.150 5.727 1.00 0.00 H new ATOM 0 HA CYS A 53 43.110 -5.573 6.310 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.447 -5.086 4.555 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.331 -6.245 5.250 1.00 0.00 H new ATOM 0 HG CYS A 53 39.629 -3.533 5.977 1.00 0.00 H new ATOM 67 N PRO A 54 42.362 -6.274 8.567 1.00 0.00 N ATOM 68 CA PRO A 54 42.058 -6.720 9.943 1.00 0.00 C ATOM 69 C PRO A 54 40.673 -6.232 10.377 1.00 0.00 C ATOM 70 O PRO A 54 40.300 -6.331 11.529 1.00 0.00 O ATOM 71 CB PRO A 54 43.156 -6.063 10.784 1.00 0.00 C ATOM 72 CG PRO A 54 43.669 -4.853 9.966 1.00 0.00 C ATOM 73 CD PRO A 54 43.254 -5.099 8.503 1.00 0.00 C ATOM 0 HA PRO A 54 42.039 -7.805 10.045 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.765 -5.741 11.749 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.964 -6.766 10.985 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.239 -3.923 10.339 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.752 -4.760 10.051 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.741 -4.233 8.084 1.00 0.00 H new ATOM 0 HD3 PRO A 54 44.121 -5.292 7.871 1.00 0.00 H new ATOM 81 N ARG A 55 39.912 -5.713 9.459 1.00 0.00 N ATOM 82 CA ARG A 55 38.550 -5.222 9.795 1.00 0.00 C ATOM 83 C ARG A 55 37.536 -5.957 8.922 1.00 0.00 C ATOM 84 O ARG A 55 36.596 -6.551 9.411 1.00 0.00 O ATOM 85 CB ARG A 55 38.465 -3.719 9.521 1.00 0.00 C ATOM 86 CG ARG A 55 37.551 -3.062 10.555 1.00 0.00 C ATOM 87 CD ARG A 55 38.366 -2.691 11.794 1.00 0.00 C ATOM 88 NE ARG A 55 38.102 -3.677 12.881 1.00 0.00 N ATOM 89 CZ ARG A 55 37.397 -3.327 13.921 1.00 0.00 C ATOM 90 NH1 ARG A 55 37.691 -2.232 14.568 1.00 0.00 N ATOM 91 NH2 ARG A 55 36.404 -4.072 14.318 1.00 0.00 N ATOM 0 H ARG A 55 40.178 -5.607 8.480 1.00 0.00 H new ATOM 0 HA ARG A 55 38.338 -5.406 10.848 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.459 -3.274 9.564 1.00 0.00 H new ATOM 0 HB3 ARG A 55 38.080 -3.543 8.516 1.00 0.00 H new ATOM 0 HG2 ARG A 55 37.087 -2.171 10.132 1.00 0.00 H new ATOM 0 HG3 ARG A 55 36.744 -3.743 10.828 1.00 0.00 H new ATOM 0 HD2 ARG A 55 39.429 -2.678 11.552 1.00 0.00 H new ATOM 0 HD3 ARG A 55 38.102 -1.687 12.128 1.00 0.00 H new ATOM 0 HE ARG A 55 38.473 -4.625 12.811 1.00 0.00 H new ATOM 0 HH11 ARG A 55 38.471 -1.651 14.260 1.00 0.00 H new ATOM 0 HH12 ARG A 55 37.141 -1.957 15.382 1.00 0.00 H new ATOM 0 HH21 ARG A 55 36.177 -4.930 13.815 1.00 0.00 H new ATOM 0 HH22 ARG A 55 35.854 -3.797 15.132 1.00 0.00 H new ATOM 105 N CYS A 56 37.721 -5.932 7.628 1.00 0.00 N ATOM 106 CA CYS A 56 36.769 -6.638 6.733 1.00 0.00 C ATOM 107 C CYS A 56 37.457 -7.868 6.123 1.00 0.00 C ATOM 108 O CYS A 56 38.271 -8.518 6.750 1.00 0.00 O ATOM 109 CB CYS A 56 36.296 -5.683 5.623 1.00 0.00 C ATOM 110 SG CYS A 56 37.650 -5.376 4.458 1.00 0.00 S ATOM 0 H CYS A 56 38.489 -5.454 7.157 1.00 0.00 H new ATOM 0 HA CYS A 56 35.901 -6.966 7.306 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.444 -6.115 5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.959 -4.743 6.059 1.00 0.00 H new ATOM 0 HG CYS A 56 38.675 -4.899 5.100 1.00 0.00 H new ATOM 115 N LYS A 57 37.135 -8.178 4.902 1.00 0.00 N ATOM 116 CA LYS A 57 37.730 -9.328 4.208 1.00 0.00 C ATOM 117 C LYS A 57 37.450 -9.170 2.713 1.00 0.00 C ATOM 118 O LYS A 57 37.352 -10.136 1.981 1.00 0.00 O ATOM 119 CB LYS A 57 37.119 -10.632 4.728 1.00 0.00 C ATOM 120 CG LYS A 57 35.594 -10.500 4.777 1.00 0.00 C ATOM 121 CD LYS A 57 35.060 -11.207 6.026 1.00 0.00 C ATOM 122 CE LYS A 57 34.213 -12.413 5.612 1.00 0.00 C ATOM 123 NZ LYS A 57 32.914 -12.383 6.345 1.00 0.00 N ATOM 0 H LYS A 57 36.458 -7.657 4.344 1.00 0.00 H new ATOM 0 HA LYS A 57 38.804 -9.365 4.388 1.00 0.00 H new ATOM 0 HB2 LYS A 57 37.402 -11.462 4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 57 37.507 -10.857 5.722 1.00 0.00 H new ATOM 0 HG2 LYS A 57 35.310 -9.448 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 57 35.152 -10.937 3.882 1.00 0.00 H new ATOM 0 HD2 LYS A 57 35.889 -11.531 6.655 1.00 0.00 H new ATOM 0 HD3 LYS A 57 34.461 -10.516 6.619 1.00 0.00 H new ATOM 0 HE2 LYS A 57 34.036 -12.395 4.537 1.00 0.00 H new ATOM 0 HE3 LYS A 57 34.746 -13.338 5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 32.565 -13.354 6.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 33.051 -11.939 7.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 32.220 -11.834 5.799 1.00 0.00 H new ATOM 137 N ARG A 58 37.317 -7.953 2.257 1.00 0.00 N ATOM 138 CA ARG A 58 37.038 -7.722 0.812 1.00 0.00 C ATOM 139 C ARG A 58 38.066 -6.745 0.247 1.00 0.00 C ATOM 140 O ARG A 58 37.757 -5.923 -0.590 1.00 0.00 O ATOM 141 CB ARG A 58 35.641 -7.120 0.652 1.00 0.00 C ATOM 142 CG ARG A 58 34.845 -7.940 -0.364 1.00 0.00 C ATOM 143 CD ARG A 58 34.103 -6.999 -1.314 1.00 0.00 C ATOM 144 NE ARG A 58 34.153 -7.550 -2.697 1.00 0.00 N ATOM 145 CZ ARG A 58 33.285 -7.158 -3.588 1.00 0.00 C ATOM 146 NH1 ARG A 58 32.037 -6.982 -3.249 1.00 0.00 N ATOM 147 NH2 ARG A 58 33.664 -6.941 -4.818 1.00 0.00 N ATOM 0 H ARG A 58 37.390 -7.109 2.825 1.00 0.00 H new ATOM 0 HA ARG A 58 37.095 -8.670 0.277 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.125 -7.111 1.612 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.716 -6.084 0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 58 35.515 -8.588 -0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 58 34.135 -8.587 0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 58 33.067 -6.884 -0.994 1.00 0.00 H new ATOM 0 HD3 ARG A 58 34.556 -6.008 -1.289 1.00 0.00 H new ATOM 0 HE ARG A 58 34.867 -8.234 -2.947 1.00 0.00 H new ATOM 0 HH11 ARG A 58 31.741 -7.151 -2.288 1.00 0.00 H new ATOM 0 HH12 ARG A 58 31.358 -6.675 -3.945 1.00 0.00 H new ATOM 0 HH21 ARG A 58 34.639 -7.078 -5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 58 32.985 -6.634 -5.514 1.00 0.00 H new ATOM 161 N GLY A 59 39.284 -6.821 0.701 1.00 0.00 N ATOM 162 CA GLY A 59 40.317 -5.884 0.188 1.00 0.00 C ATOM 163 C GLY A 59 41.700 -6.314 0.672 1.00 0.00 C ATOM 164 O GLY A 59 42.031 -7.479 0.699 1.00 0.00 O ATOM 0 H GLY A 59 39.607 -7.488 1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.294 -5.865 -0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.102 -4.871 0.529 1.00 0.00 H new ATOM 168 N LYS A 60 42.498 -5.360 1.043 1.00 0.00 N ATOM 169 CA LYS A 60 43.878 -5.633 1.538 1.00 0.00 C ATOM 170 C LYS A 60 44.326 -4.371 2.267 1.00 0.00 C ATOM 171 O LYS A 60 45.000 -3.535 1.698 1.00 0.00 O ATOM 172 CB LYS A 60 44.799 -5.888 0.336 1.00 0.00 C ATOM 173 CG LYS A 60 45.844 -6.950 0.684 1.00 0.00 C ATOM 174 CD LYS A 60 45.650 -8.173 -0.215 1.00 0.00 C ATOM 175 CE LYS A 60 46.194 -7.871 -1.614 1.00 0.00 C ATOM 176 NZ LYS A 60 45.464 -8.696 -2.619 1.00 0.00 N ATOM 0 H LYS A 60 42.247 -4.371 1.025 1.00 0.00 H new ATOM 0 HA LYS A 60 43.911 -6.503 2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 60 44.209 -6.215 -0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.295 -4.962 0.046 1.00 0.00 H new ATOM 0 HG2 LYS A 60 46.847 -6.545 0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 60 45.751 -7.237 1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 60 46.166 -9.035 0.209 1.00 0.00 H new ATOM 0 HD3 LYS A 60 44.593 -8.431 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 60 46.075 -6.812 -1.841 1.00 0.00 H new ATOM 0 HE3 LYS A 60 47.261 -8.088 -1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 45.833 -8.492 -3.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 45.599 -9.705 -2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 44.450 -8.468 -2.585 1.00 0.00 H new ATOM 190 N HIS A 61 43.934 -4.184 3.500 1.00 0.00 N ATOM 191 CA HIS A 61 44.337 -2.923 4.176 1.00 0.00 C ATOM 192 C HIS A 61 43.946 -2.904 5.637 1.00 0.00 C ATOM 193 O HIS A 61 43.519 -3.870 6.205 1.00 0.00 O ATOM 194 CB HIS A 61 43.623 -1.769 3.537 1.00 0.00 C ATOM 195 CG HIS A 61 42.182 -2.175 3.335 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.676 -2.558 2.097 1.00 0.00 N ATOM 197 CD2 HIS A 61 41.140 -2.307 4.219 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.380 -2.897 2.273 1.00 0.00 C ATOM 199 NE2 HIS A 61 40.009 -2.751 3.550 1.00 0.00 N ATOM 0 H HIS A 61 43.369 -4.830 4.052 1.00 0.00 H new ATOM 0 HA HIS A 61 45.421 -2.851 4.084 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.686 -0.883 4.169 1.00 0.00 H new ATOM 0 HB3 HIS A 61 44.086 -1.514 2.584 1.00 0.00 H new ATOM 0 HD1 HIS A 61 42.190 -2.579 1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.193 -2.097 5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.728 -3.241 1.484 1.00 0.00 H new ATOM 207 N TRP A 62 44.186 -1.798 6.266 1.00 0.00 N ATOM 208 CA TRP A 62 43.937 -1.697 7.717 1.00 0.00 C ATOM 209 C TRP A 62 42.730 -0.803 8.018 1.00 0.00 C ATOM 210 O TRP A 62 42.309 -0.001 7.207 1.00 0.00 O ATOM 211 CB TRP A 62 45.204 -1.129 8.368 1.00 0.00 C ATOM 212 CG TRP A 62 46.305 -0.980 7.343 1.00 0.00 C ATOM 213 CD1 TRP A 62 47.008 0.148 7.118 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.809 -1.966 6.389 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.928 -0.083 6.106 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.839 -1.373 5.620 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.476 -3.305 6.123 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.512 -2.089 4.622 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.137 -4.020 5.121 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.154 -3.415 4.371 1.00 0.00 C ATOM 0 H TRP A 62 44.548 -0.950 5.830 1.00 0.00 H new ATOM 0 HA TRP A 62 43.706 -2.683 8.120 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.986 -0.161 8.819 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.534 -1.788 9.171 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.876 1.083 7.642 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.589 0.614 5.763 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.700 -3.787 6.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.300 -1.620 4.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 46.862 -5.046 4.923 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.661 -3.974 3.599 1.00 0.00 H new ATOM 231 N ALA A 63 42.166 -0.955 9.190 1.00 0.00 N ATOM 232 CA ALA A 63 40.976 -0.142 9.580 1.00 0.00 C ATOM 233 C ALA A 63 41.134 1.298 9.092 1.00 0.00 C ATOM 234 O ALA A 63 40.365 1.767 8.276 1.00 0.00 O ATOM 235 CB ALA A 63 40.836 -0.151 11.104 1.00 0.00 C ATOM 0 H ALA A 63 42.484 -1.615 9.900 1.00 0.00 H new ATOM 0 HA ALA A 63 40.085 -0.573 9.123 1.00 0.00 H new ATOM 0 HB1 ALA A 63 39.968 0.442 11.393 1.00 0.00 H new ATOM 0 HB2 ALA A 63 40.708 -1.176 11.452 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.733 0.275 11.554 1.00 0.00 H new ATOM 241 N ASN A 64 42.115 2.006 9.589 1.00 0.00 N ATOM 242 CA ASN A 64 42.312 3.420 9.153 1.00 0.00 C ATOM 243 C ASN A 64 42.081 3.521 7.647 1.00 0.00 C ATOM 244 O ASN A 64 41.281 4.307 7.179 1.00 0.00 O ATOM 245 CB ASN A 64 43.738 3.864 9.483 1.00 0.00 C ATOM 246 CG ASN A 64 43.909 3.930 11.001 1.00 0.00 C ATOM 247 OD1 ASN A 64 44.709 3.212 11.565 1.00 0.00 O ATOM 248 ND2 ASN A 64 43.183 4.767 11.693 1.00 0.00 N ATOM 0 H ASN A 64 42.787 1.666 10.277 1.00 0.00 H new ATOM 0 HA ASN A 64 41.604 4.064 9.675 1.00 0.00 H new ATOM 0 HB2 ASN A 64 44.457 3.165 9.055 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.939 4.840 9.040 1.00 0.00 H new ATOM 0 HD21 ASN A 64 43.289 4.817 12.706 1.00 0.00 H new ATOM 0 HD22 ASN A 64 42.511 5.371 11.220 1.00 0.00 H new ATOM 255 N GLU A 65 42.763 2.713 6.886 1.00 0.00 N ATOM 256 CA GLU A 65 42.573 2.742 5.412 1.00 0.00 C ATOM 257 C GLU A 65 41.704 1.547 5.014 1.00 0.00 C ATOM 258 O GLU A 65 42.096 0.711 4.225 1.00 0.00 O ATOM 259 CB GLU A 65 43.938 2.653 4.719 1.00 0.00 C ATOM 260 CG GLU A 65 43.745 2.391 3.223 1.00 0.00 C ATOM 261 CD GLU A 65 44.903 3.015 2.440 1.00 0.00 C ATOM 262 OE1 GLU A 65 45.075 4.219 2.532 1.00 0.00 O ATOM 263 OE2 GLU A 65 45.597 2.279 1.760 1.00 0.00 O ATOM 0 H GLU A 65 43.445 2.033 7.223 1.00 0.00 H new ATOM 0 HA GLU A 65 42.087 3.670 5.110 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.492 3.580 4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.530 1.854 5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 65 43.701 1.318 3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 65 42.797 2.813 2.889 1.00 0.00 H new ATOM 270 N CYS A 66 40.524 1.451 5.572 1.00 0.00 N ATOM 271 CA CYS A 66 39.636 0.303 5.238 1.00 0.00 C ATOM 272 C CYS A 66 38.255 0.803 4.823 1.00 0.00 C ATOM 273 O CYS A 66 37.776 1.824 5.274 1.00 0.00 O ATOM 274 CB CYS A 66 39.489 -0.612 6.465 1.00 0.00 C ATOM 275 SG CYS A 66 38.116 -1.779 6.211 1.00 0.00 S ATOM 0 H CYS A 66 40.140 2.117 6.242 1.00 0.00 H new ATOM 0 HA CYS A 66 40.081 -0.251 4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.416 -1.160 6.633 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.307 -0.012 7.357 1.00 0.00 H new ATOM 0 HG CYS A 66 38.314 -2.450 5.115 1.00 0.00 H new ATOM 280 N LYS A 67 37.606 0.052 3.983 1.00 0.00 N ATOM 281 CA LYS A 67 36.239 0.410 3.533 1.00 0.00 C ATOM 282 C LYS A 67 35.567 -0.868 3.072 1.00 0.00 C ATOM 283 O LYS A 67 36.204 -1.766 2.559 1.00 0.00 O ATOM 284 CB LYS A 67 36.294 1.441 2.400 1.00 0.00 C ATOM 285 CG LYS A 67 37.256 0.970 1.308 1.00 0.00 C ATOM 286 CD LYS A 67 37.375 2.058 0.238 1.00 0.00 C ATOM 287 CE LYS A 67 37.735 1.424 -1.108 1.00 0.00 C ATOM 288 NZ LYS A 67 36.815 1.939 -2.161 1.00 0.00 N ATOM 0 H LYS A 67 37.974 -0.811 3.583 1.00 0.00 H new ATOM 0 HA LYS A 67 35.673 0.863 4.347 1.00 0.00 H new ATOM 0 HB2 LYS A 67 35.298 1.586 1.981 1.00 0.00 H new ATOM 0 HB3 LYS A 67 36.619 2.405 2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 67 38.235 0.756 1.737 1.00 0.00 H new ATOM 0 HG3 LYS A 67 36.894 0.043 0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 67 36.435 2.603 0.154 1.00 0.00 H new ATOM 0 HD3 LYS A 67 38.138 2.782 0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 67 38.768 1.656 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 67 37.659 0.339 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 37.059 1.509 -3.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 35.834 1.696 -1.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 36.909 2.973 -2.229 1.00 0.00 H new ATOM 302 N SER A 68 34.300 -0.996 3.311 1.00 0.00 N ATOM 303 CA SER A 68 33.626 -2.257 2.951 1.00 0.00 C ATOM 304 C SER A 68 32.136 -2.013 2.713 1.00 0.00 C ATOM 305 O SER A 68 31.294 -2.465 3.463 1.00 0.00 O ATOM 306 CB SER A 68 33.843 -3.198 4.129 1.00 0.00 C ATOM 307 OG SER A 68 34.828 -4.165 3.785 1.00 0.00 O ATOM 0 H SER A 68 33.706 -0.285 3.738 1.00 0.00 H new ATOM 0 HA SER A 68 34.027 -2.681 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.162 -2.634 5.006 1.00 0.00 H new ATOM 0 HB3 SER A 68 32.908 -3.693 4.391 1.00 0.00 H new ATOM 0 HG SER A 68 35.551 -3.732 3.285 1.00 0.00 H new ATOM 313 N LYS A 69 31.801 -1.306 1.664 1.00 0.00 N ATOM 314 CA LYS A 69 30.364 -1.044 1.374 1.00 0.00 C ATOM 315 C LYS A 69 29.697 -2.358 0.975 1.00 0.00 C ATOM 316 O LYS A 69 29.646 -2.716 -0.185 1.00 0.00 O ATOM 317 CB LYS A 69 30.235 -0.036 0.229 1.00 0.00 C ATOM 318 CG LYS A 69 29.991 1.361 0.805 1.00 0.00 C ATOM 319 CD LYS A 69 31.331 2.021 1.133 1.00 0.00 C ATOM 320 CE LYS A 69 31.094 3.467 1.574 1.00 0.00 C ATOM 321 NZ LYS A 69 30.821 4.315 0.379 1.00 0.00 N ATOM 0 H LYS A 69 32.460 -0.901 0.999 1.00 0.00 H new ATOM 0 HA LYS A 69 29.881 -0.632 2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 69 31.142 -0.038 -0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 69 29.413 -0.319 -0.428 1.00 0.00 H new ATOM 0 HG2 LYS A 69 29.440 1.970 0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 69 29.378 1.293 1.704 1.00 0.00 H new ATOM 0 HD2 LYS A 69 31.837 1.467 1.923 1.00 0.00 H new ATOM 0 HD3 LYS A 69 31.983 1.998 0.260 1.00 0.00 H new ATOM 0 HE2 LYS A 69 30.253 3.514 2.266 1.00 0.00 H new ATOM 0 HE3 LYS A 69 31.967 3.843 2.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 30.862 5.319 0.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 31.535 4.124 -0.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 29.876 4.095 0.006 1.00 0.00 H new ATOM 335 N THR A 70 29.194 -3.084 1.932 1.00 0.00 N ATOM 336 CA THR A 70 28.538 -4.382 1.625 1.00 0.00 C ATOM 337 C THR A 70 27.075 -4.310 2.076 1.00 0.00 C ATOM 338 O THR A 70 26.168 -4.615 1.327 1.00 0.00 O ATOM 339 CB THR A 70 29.299 -5.502 2.362 1.00 0.00 C ATOM 340 OG1 THR A 70 30.234 -6.093 1.470 1.00 0.00 O ATOM 341 CG2 THR A 70 28.341 -6.586 2.868 1.00 0.00 C ATOM 0 H THR A 70 29.210 -2.832 2.920 1.00 0.00 H new ATOM 0 HA THR A 70 28.559 -4.594 0.556 1.00 0.00 H new ATOM 0 HB THR A 70 29.809 -5.063 3.220 1.00 0.00 H new ATOM 0 HG1 THR A 70 31.006 -6.422 1.976 1.00 0.00 H new ATOM 0 HG21 THR A 70 28.908 -7.361 3.383 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.622 -6.143 3.558 1.00 0.00 H new ATOM 0 HG23 THR A 70 27.810 -7.025 2.024 1.00 0.00 H new ATOM 349 N ASP A 71 26.841 -3.896 3.289 1.00 0.00 N ATOM 350 CA ASP A 71 25.434 -3.792 3.776 1.00 0.00 C ATOM 351 C ASP A 71 25.191 -2.392 4.346 1.00 0.00 C ATOM 352 O ASP A 71 24.820 -1.480 3.634 1.00 0.00 O ATOM 353 CB ASP A 71 25.180 -4.843 4.860 1.00 0.00 C ATOM 354 CG ASP A 71 24.331 -5.976 4.281 1.00 0.00 C ATOM 355 OD1 ASP A 71 24.621 -6.403 3.176 1.00 0.00 O ATOM 356 OD2 ASP A 71 23.403 -6.395 4.954 1.00 0.00 O ATOM 0 H ASP A 71 27.557 -3.626 3.963 1.00 0.00 H new ATOM 0 HA ASP A 71 24.752 -3.967 2.944 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.127 -5.236 5.230 1.00 0.00 H new ATOM 0 HB3 ASP A 71 24.670 -4.389 5.710 1.00 0.00 H new ATOM 361 N ASN A 72 25.398 -2.210 5.622 1.00 0.00 N ATOM 362 CA ASN A 72 25.179 -0.866 6.229 1.00 0.00 C ATOM 363 C ASN A 72 26.287 -0.592 7.245 1.00 0.00 C ATOM 364 O ASN A 72 26.173 0.276 8.089 1.00 0.00 O ATOM 365 CB ASN A 72 23.819 -0.831 6.930 1.00 0.00 C ATOM 366 CG ASN A 72 23.826 -1.804 8.111 1.00 0.00 C ATOM 367 OD1 ASN A 72 24.092 -2.978 7.944 1.00 0.00 O ATOM 368 ND2 ASN A 72 23.543 -1.363 9.306 1.00 0.00 N ATOM 0 H ASN A 72 25.709 -2.934 6.270 1.00 0.00 H new ATOM 0 HA ASN A 72 25.197 -0.104 5.449 1.00 0.00 H new ATOM 0 HB2 ASN A 72 23.604 0.179 7.279 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.030 -1.100 6.228 1.00 0.00 H new ATOM 0 HD21 ASN A 72 23.545 -2.004 10.100 1.00 0.00 H new ATOM 0 HD22 ASN A 72 23.320 -0.378 9.446 1.00 0.00 H new ATOM 375 N GLN A 73 27.362 -1.328 7.167 1.00 0.00 N ATOM 376 CA GLN A 73 28.483 -1.118 8.123 1.00 0.00 C ATOM 377 C GLN A 73 29.812 -1.205 7.366 1.00 0.00 C ATOM 378 O GLN A 73 29.928 -0.741 6.249 1.00 0.00 O ATOM 379 CB GLN A 73 28.430 -2.195 9.211 1.00 0.00 C ATOM 380 CG GLN A 73 28.992 -1.628 10.515 1.00 0.00 C ATOM 381 CD GLN A 73 27.920 -1.691 11.605 1.00 0.00 C ATOM 382 OE1 GLN A 73 27.798 -2.681 12.296 1.00 0.00 O ATOM 383 NE2 GLN A 73 27.131 -0.666 11.788 1.00 0.00 N ATOM 0 H GLN A 73 27.511 -2.067 6.480 1.00 0.00 H new ATOM 0 HA GLN A 73 28.396 -0.136 8.588 1.00 0.00 H new ATOM 0 HB2 GLN A 73 27.403 -2.528 9.359 1.00 0.00 H new ATOM 0 HB3 GLN A 73 29.006 -3.067 8.903 1.00 0.00 H new ATOM 0 HG2 GLN A 73 29.871 -2.196 10.821 1.00 0.00 H new ATOM 0 HG3 GLN A 73 29.314 -0.597 10.366 1.00 0.00 H new ATOM 0 HE21 GLN A 73 27.233 0.166 11.207 1.00 0.00 H new ATOM 0 HE22 GLN A 73 26.413 -0.698 12.512 1.00 0.00 H new ATOM 392 N GLY A 74 30.816 -1.792 7.959 1.00 0.00 N ATOM 393 CA GLY A 74 32.126 -1.900 7.261 1.00 0.00 C ATOM 394 C GLY A 74 32.586 -3.358 7.252 1.00 0.00 C ATOM 395 O GLY A 74 33.572 -3.703 6.632 1.00 0.00 O ATOM 0 H GLY A 74 30.785 -2.200 8.893 1.00 0.00 H new ATOM 0 HA2 GLY A 74 32.036 -1.531 6.239 1.00 0.00 H new ATOM 0 HA3 GLY A 74 32.868 -1.278 7.761 1.00 0.00 H new ATOM 399 N ASN A 75 31.894 -4.220 7.948 1.00 0.00 N ATOM 400 CA ASN A 75 32.319 -5.642 7.979 1.00 0.00 C ATOM 401 C ASN A 75 31.160 -6.637 7.726 1.00 0.00 C ATOM 402 O ASN A 75 31.198 -7.729 8.244 1.00 0.00 O ATOM 403 CB ASN A 75 32.853 -5.918 9.364 1.00 0.00 C ATOM 404 CG ASN A 75 33.774 -4.781 9.798 1.00 0.00 C ATOM 405 OD1 ASN A 75 34.973 -4.950 9.888 1.00 0.00 O ATOM 406 ND2 ASN A 75 33.253 -3.620 10.075 1.00 0.00 N ATOM 0 H ASN A 75 31.059 -4.000 8.491 1.00 0.00 H new ATOM 0 HA ASN A 75 33.055 -5.785 7.187 1.00 0.00 H new ATOM 0 HB2 ASN A 75 32.028 -6.019 10.069 1.00 0.00 H new ATOM 0 HB3 ASN A 75 33.397 -6.863 9.373 1.00 0.00 H new ATOM 0 HD21 ASN A 75 33.853 -2.849 10.369 1.00 0.00 H new ATOM 0 HD22 ASN A 75 32.245 -3.482 9.998 1.00 0.00 H new ATOM 413 N PRO A 76 30.185 -6.291 6.921 1.00 0.00 N ATOM 414 CA PRO A 76 29.072 -7.204 6.620 1.00 0.00 C ATOM 415 C PRO A 76 29.509 -8.085 5.459 1.00 0.00 C ATOM 416 O PRO A 76 28.716 -8.726 4.800 1.00 0.00 O ATOM 417 CB PRO A 76 27.955 -6.268 6.168 1.00 0.00 C ATOM 418 CG PRO A 76 28.654 -4.978 5.671 1.00 0.00 C ATOM 419 CD PRO A 76 30.092 -5.007 6.223 1.00 0.00 C ATOM 0 HA PRO A 76 28.769 -7.841 7.451 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.363 -6.722 5.373 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.272 -6.050 6.989 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.659 -4.937 4.582 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.124 -4.092 6.021 1.00 0.00 H new ATOM 0 HD2 PRO A 76 30.827 -4.936 5.422 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.276 -4.172 6.899 1.00 0.00 H new ATOM 427 N ILE A 77 30.783 -8.066 5.190 1.00 0.00 N ATOM 428 CA ILE A 77 31.334 -8.823 4.048 1.00 0.00 C ATOM 429 C ILE A 77 30.724 -10.229 3.984 1.00 0.00 C ATOM 430 O ILE A 77 30.574 -10.886 4.995 1.00 0.00 O ATOM 431 CB ILE A 77 32.857 -8.930 4.176 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.433 -7.647 4.798 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.465 -9.135 2.789 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.824 -6.407 4.127 1.00 0.00 C ATOM 0 H ILE A 77 31.475 -7.545 5.728 1.00 0.00 H new ATOM 0 HA ILE A 77 31.083 -8.290 3.131 1.00 0.00 H new ATOM 0 HB ILE A 77 33.100 -9.775 4.820 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.225 -7.629 5.868 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.517 -7.635 4.684 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.549 -9.212 2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 77 33.070 -10.051 2.350 1.00 0.00 H new ATOM 0 HG23 ILE A 77 33.210 -8.288 2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.242 -5.507 4.578 1.00 0.00 H new ATOM 0 HD12 ILE A 77 33.055 -6.419 3.062 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.743 -6.413 4.264 1.00 0.00 H new