USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 61 HIS HE2 : A 61 HIS NE2 : A 81 ZNZN :(H bumps) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= -0.23 K(o=-0.23,f=-3.2!) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 65:sc= -4.68! USER MOD Single : A 69 LYS NZ :NH3+ -157:sc= -0.432 (180deg=-1.63!) USER MOD Single : A 70 THR OG1 : rot 160:sc= 0 USER MOD Single : A 72 ASN :FLIP amide:sc= -0.0118 F(o=-0.92,f=-0.012) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 75 ASN : amide:sc= -2.64! C(o=-2.6!,f=-6.7!) USER MOD Single : A 80 HIS : no HD1:sc= -0.195 K(o=-0.2,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 49 53.791 -4.946 5.551 1.00 0.00 N ATOM 2 CA VAL A 49 52.467 -4.575 6.097 1.00 0.00 C ATOM 3 C VAL A 49 51.492 -5.740 5.912 1.00 0.00 C ATOM 4 O VAL A 49 51.802 -6.716 5.256 1.00 0.00 O ATOM 5 CB VAL A 49 51.918 -3.351 5.355 1.00 0.00 C ATOM 6 CG1 VAL A 49 51.950 -2.135 6.281 1.00 0.00 C ATOM 7 CG2 VAL A 49 52.759 -3.060 4.105 1.00 0.00 C ATOM 0 HA VAL A 49 52.576 -4.343 7.156 1.00 0.00 H new ATOM 0 HB VAL A 49 50.892 -3.558 5.051 1.00 0.00 H new ATOM 0 HG11 VAL A 49 51.560 -1.265 5.753 1.00 0.00 H new ATOM 0 HG12 VAL A 49 51.337 -2.331 7.160 1.00 0.00 H new ATOM 0 HG13 VAL A 49 52.977 -1.941 6.591 1.00 0.00 H new ATOM 0 HG21 VAL A 49 52.356 -2.188 3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 49 53.790 -2.863 4.398 1.00 0.00 H new ATOM 0 HG23 VAL A 49 52.729 -3.921 3.438 1.00 0.00 H new ATOM 17 N PRO A 50 50.331 -5.583 6.485 1.00 0.00 N ATOM 18 CA PRO A 50 49.253 -6.585 6.401 1.00 0.00 C ATOM 19 C PRO A 50 48.600 -6.590 5.014 1.00 0.00 C ATOM 20 O PRO A 50 48.950 -5.812 4.152 1.00 0.00 O ATOM 21 CB PRO A 50 48.297 -6.172 7.525 1.00 0.00 C ATOM 22 CG PRO A 50 48.613 -4.695 7.880 1.00 0.00 C ATOM 23 CD PRO A 50 49.988 -4.379 7.275 1.00 0.00 C ATOM 0 HA PRO A 50 49.599 -7.611 6.525 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.260 -6.277 7.206 1.00 0.00 H new ATOM 0 HB3 PRO A 50 48.429 -6.813 8.396 1.00 0.00 H new ATOM 0 HG2 PRO A 50 47.851 -4.029 7.477 1.00 0.00 H new ATOM 0 HG3 PRO A 50 48.623 -4.551 8.960 1.00 0.00 H new ATOM 0 HD2 PRO A 50 49.950 -3.489 6.646 1.00 0.00 H new ATOM 0 HD3 PRO A 50 50.729 -4.189 8.051 1.00 0.00 H new ATOM 31 N GLY A 51 47.685 -7.496 4.772 1.00 0.00 N ATOM 32 CA GLY A 51 47.061 -7.569 3.414 1.00 0.00 C ATOM 33 C GLY A 51 45.528 -7.501 3.480 1.00 0.00 C ATOM 34 O GLY A 51 44.970 -6.565 4.014 1.00 0.00 O ATOM 0 H GLY A 51 47.346 -8.181 5.447 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.434 -6.750 2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.362 -8.496 2.926 1.00 0.00 H new ATOM 38 N LEU A 52 44.867 -8.487 2.891 1.00 0.00 N ATOM 39 CA LEU A 52 43.360 -8.541 2.834 1.00 0.00 C ATOM 40 C LEU A 52 42.727 -7.407 3.628 1.00 0.00 C ATOM 41 O LEU A 52 42.137 -6.505 3.081 1.00 0.00 O ATOM 42 CB LEU A 52 42.857 -9.862 3.409 1.00 0.00 C ATOM 43 CG LEU A 52 41.328 -9.820 3.442 1.00 0.00 C ATOM 44 CD1 LEU A 52 40.760 -11.231 3.286 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.863 -9.224 4.767 1.00 0.00 C ATOM 0 H LEU A 52 45.326 -9.276 2.436 1.00 0.00 H new ATOM 0 HA LEU A 52 43.077 -8.446 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.201 -10.697 2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.254 -10.015 4.412 1.00 0.00 H new ATOM 0 HG LEU A 52 40.971 -9.202 2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.671 -11.190 3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.086 -11.651 2.334 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.118 -11.860 4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.774 -9.194 4.790 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.227 -9.839 5.590 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.256 -8.212 4.869 1.00 0.00 H new ATOM 57 N CYS A 53 42.886 -7.483 4.909 1.00 0.00 N ATOM 58 CA CYS A 53 42.358 -6.468 5.866 1.00 0.00 C ATOM 59 C CYS A 53 41.860 -7.172 7.136 1.00 0.00 C ATOM 60 O CYS A 53 41.006 -8.033 7.067 1.00 0.00 O ATOM 61 CB CYS A 53 41.213 -5.667 5.240 1.00 0.00 C ATOM 62 SG CYS A 53 40.594 -4.446 6.417 1.00 0.00 S ATOM 0 H CYS A 53 43.387 -8.247 5.362 1.00 0.00 H new ATOM 0 HA CYS A 53 43.163 -5.777 6.116 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.560 -5.168 4.335 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.408 -6.339 4.944 1.00 0.00 H new ATOM 67 N PRO A 54 42.411 -6.782 8.269 1.00 0.00 N ATOM 68 CA PRO A 54 42.037 -7.358 9.576 1.00 0.00 C ATOM 69 C PRO A 54 40.725 -6.744 10.079 1.00 0.00 C ATOM 70 O PRO A 54 40.349 -6.910 11.223 1.00 0.00 O ATOM 71 CB PRO A 54 43.202 -6.967 10.489 1.00 0.00 C ATOM 72 CG PRO A 54 43.874 -5.737 9.835 1.00 0.00 C ATOM 73 CD PRO A 54 43.453 -5.737 8.354 1.00 0.00 C ATOM 0 HA PRO A 54 41.874 -8.435 9.536 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.847 -6.729 11.492 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.910 -7.789 10.589 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.559 -4.817 10.327 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.958 -5.793 9.929 1.00 0.00 H new ATOM 0 HD2 PRO A 54 43.066 -4.764 8.051 1.00 0.00 H new ATOM 0 HD3 PRO A 54 44.296 -5.962 7.701 1.00 0.00 H new ATOM 81 N ARG A 55 40.027 -6.046 9.230 1.00 0.00 N ATOM 82 CA ARG A 55 38.739 -5.429 9.640 1.00 0.00 C ATOM 83 C ARG A 55 37.632 -6.030 8.779 1.00 0.00 C ATOM 84 O ARG A 55 36.670 -6.580 9.280 1.00 0.00 O ATOM 85 CB ARG A 55 38.803 -3.915 9.421 1.00 0.00 C ATOM 86 CG ARG A 55 37.816 -3.219 10.361 1.00 0.00 C ATOM 87 CD ARG A 55 38.520 -2.876 11.674 1.00 0.00 C ATOM 88 NE ARG A 55 37.512 -2.429 12.675 1.00 0.00 N ATOM 89 CZ ARG A 55 37.903 -1.923 13.812 1.00 0.00 C ATOM 90 NH1 ARG A 55 38.556 -2.663 14.666 1.00 0.00 N ATOM 91 NH2 ARG A 55 37.644 -0.675 14.093 1.00 0.00 N ATOM 0 H ARG A 55 40.297 -5.876 8.261 1.00 0.00 H new ATOM 0 HA ARG A 55 38.543 -5.622 10.695 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.814 -3.553 9.606 1.00 0.00 H new ATOM 0 HB3 ARG A 55 38.564 -3.677 8.385 1.00 0.00 H new ATOM 0 HG2 ARG A 55 37.431 -2.312 9.895 1.00 0.00 H new ATOM 0 HG3 ARG A 55 36.961 -3.867 10.553 1.00 0.00 H new ATOM 0 HD2 ARG A 55 39.059 -3.746 12.048 1.00 0.00 H new ATOM 0 HD3 ARG A 55 39.258 -2.091 11.509 1.00 0.00 H new ATOM 0 HE ARG A 55 36.516 -2.518 12.472 1.00 0.00 H new ATOM 0 HH11 ARG A 55 38.761 -3.637 14.444 1.00 0.00 H new ATOM 0 HH12 ARG A 55 38.862 -2.267 15.555 1.00 0.00 H new ATOM 0 HH21 ARG A 55 37.136 -0.096 13.424 1.00 0.00 H new ATOM 0 HH22 ARG A 55 37.949 -0.278 14.982 1.00 0.00 H new ATOM 105 N CYS A 56 37.774 -5.961 7.483 1.00 0.00 N ATOM 106 CA CYS A 56 36.749 -6.563 6.595 1.00 0.00 C ATOM 107 C CYS A 56 37.339 -7.829 5.966 1.00 0.00 C ATOM 108 O CYS A 56 38.088 -8.554 6.592 1.00 0.00 O ATOM 109 CB CYS A 56 36.339 -5.567 5.495 1.00 0.00 C ATOM 110 SG CYS A 56 37.706 -5.329 4.327 1.00 0.00 S ATOM 0 H CYS A 56 38.556 -5.513 7.005 1.00 0.00 H new ATOM 0 HA CYS A 56 35.859 -6.812 7.174 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.460 -5.938 4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 56 36.063 -4.612 5.943 1.00 0.00 H new ATOM 115 N LYS A 57 37.022 -8.091 4.738 1.00 0.00 N ATOM 116 CA LYS A 57 37.560 -9.278 4.052 1.00 0.00 C ATOM 117 C LYS A 57 37.341 -9.104 2.555 1.00 0.00 C ATOM 118 O LYS A 57 37.203 -10.060 1.820 1.00 0.00 O ATOM 119 CB LYS A 57 36.866 -10.553 4.551 1.00 0.00 C ATOM 120 CG LYS A 57 35.384 -10.276 4.822 1.00 0.00 C ATOM 121 CD LYS A 57 34.871 -11.252 5.885 1.00 0.00 C ATOM 122 CE LYS A 57 35.490 -10.901 7.240 1.00 0.00 C ATOM 123 NZ LYS A 57 36.251 -12.074 7.759 1.00 0.00 N ATOM 0 H LYS A 57 36.398 -7.517 4.171 1.00 0.00 H new ATOM 0 HA LYS A 57 38.624 -9.377 4.265 1.00 0.00 H new ATOM 0 HB2 LYS A 57 36.966 -11.345 3.808 1.00 0.00 H new ATOM 0 HB3 LYS A 57 37.350 -10.907 5.461 1.00 0.00 H new ATOM 0 HG2 LYS A 57 35.251 -9.249 5.161 1.00 0.00 H new ATOM 0 HG3 LYS A 57 34.808 -10.386 3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 57 33.784 -11.202 5.946 1.00 0.00 H new ATOM 0 HD3 LYS A 57 35.128 -12.275 5.610 1.00 0.00 H new ATOM 0 HE2 LYS A 57 36.152 -10.041 7.137 1.00 0.00 H new ATOM 0 HE3 LYS A 57 34.709 -10.619 7.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 36.672 -11.835 8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 35.607 -12.883 7.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 37.006 -12.323 7.088 1.00 0.00 H new ATOM 137 N ARG A 58 37.288 -7.882 2.103 1.00 0.00 N ATOM 138 CA ARG A 58 37.054 -7.640 0.657 1.00 0.00 C ATOM 139 C ARG A 58 38.119 -6.698 0.111 1.00 0.00 C ATOM 140 O ARG A 58 37.903 -6.020 -0.874 1.00 0.00 O ATOM 141 CB ARG A 58 35.681 -6.992 0.477 1.00 0.00 C ATOM 142 CG ARG A 58 35.173 -7.249 -0.943 1.00 0.00 C ATOM 143 CD ARG A 58 33.649 -7.125 -0.968 1.00 0.00 C ATOM 144 NE ARG A 58 33.104 -7.921 -2.103 1.00 0.00 N ATOM 145 CZ ARG A 58 32.400 -7.334 -3.032 1.00 0.00 C ATOM 146 NH1 ARG A 58 33.000 -6.691 -3.997 1.00 0.00 N ATOM 147 NH2 ARG A 58 31.097 -7.387 -2.996 1.00 0.00 N ATOM 0 H ARG A 58 37.397 -7.043 2.673 1.00 0.00 H new ATOM 0 HA ARG A 58 37.098 -8.588 0.121 1.00 0.00 H new ATOM 0 HB2 ARG A 58 34.978 -7.398 1.204 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.747 -5.920 0.662 1.00 0.00 H new ATOM 0 HG2 ARG A 58 35.618 -6.534 -1.635 1.00 0.00 H new ATOM 0 HG3 ARG A 58 35.473 -8.243 -1.274 1.00 0.00 H new ATOM 0 HD2 ARG A 58 33.229 -7.480 -0.027 1.00 0.00 H new ATOM 0 HD3 ARG A 58 33.360 -6.079 -1.072 1.00 0.00 H new ATOM 0 HE ARG A 58 33.281 -8.924 -2.154 1.00 0.00 H new ATOM 0 HH11 ARG A 58 34.019 -6.648 -4.025 1.00 0.00 H new ATOM 0 HH12 ARG A 58 32.450 -6.232 -4.723 1.00 0.00 H new ATOM 0 HH21 ARG A 58 30.628 -7.888 -2.241 1.00 0.00 H new ATOM 0 HH22 ARG A 58 30.548 -6.928 -3.723 1.00 0.00 H new ATOM 161 N GLY A 59 39.265 -6.626 0.732 1.00 0.00 N ATOM 162 CA GLY A 59 40.296 -5.696 0.202 1.00 0.00 C ATOM 163 C GLY A 59 41.691 -6.156 0.602 1.00 0.00 C ATOM 164 O GLY A 59 42.022 -7.319 0.540 1.00 0.00 O ATOM 0 H GLY A 59 39.526 -7.157 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.222 -5.644 -0.884 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.116 -4.690 0.582 1.00 0.00 H new ATOM 168 N LYS A 60 42.502 -5.224 1.002 1.00 0.00 N ATOM 169 CA LYS A 60 43.897 -5.516 1.423 1.00 0.00 C ATOM 170 C LYS A 60 44.345 -4.310 2.242 1.00 0.00 C ATOM 171 O LYS A 60 45.040 -3.447 1.745 1.00 0.00 O ATOM 172 CB LYS A 60 44.778 -5.642 0.176 1.00 0.00 C ATOM 173 CG LYS A 60 45.288 -7.077 0.030 1.00 0.00 C ATOM 174 CD LYS A 60 46.809 -7.060 -0.149 1.00 0.00 C ATOM 175 CE LYS A 60 47.184 -7.850 -1.405 1.00 0.00 C ATOM 176 NZ LYS A 60 47.392 -9.280 -1.047 1.00 0.00 N ATOM 0 H LYS A 60 42.247 -4.238 1.057 1.00 0.00 H new ATOM 0 HA LYS A 60 43.968 -6.441 1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 60 44.209 -5.359 -0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.621 -4.955 0.247 1.00 0.00 H new ATOM 0 HG2 LYS A 60 45.021 -7.661 0.911 1.00 0.00 H new ATOM 0 HG3 LYS A 60 44.815 -7.557 -0.827 1.00 0.00 H new ATOM 0 HD2 LYS A 60 47.165 -6.033 -0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 60 47.294 -7.495 0.725 1.00 0.00 H new ATOM 0 HE2 LYS A 60 46.395 -7.762 -2.152 1.00 0.00 H new ATOM 0 HE3 LYS A 60 48.091 -7.439 -1.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 47.647 -9.818 -1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 48.159 -9.355 -0.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 46.516 -9.668 -0.642 1.00 0.00 H new ATOM 190 N HIS A 61 43.917 -4.200 3.472 1.00 0.00 N ATOM 191 CA HIS A 61 44.303 -2.987 4.247 1.00 0.00 C ATOM 192 C HIS A 61 43.741 -3.008 5.662 1.00 0.00 C ATOM 193 O HIS A 61 43.271 -3.997 6.149 1.00 0.00 O ATOM 194 CB HIS A 61 43.704 -1.789 3.571 1.00 0.00 C ATOM 195 CG HIS A 61 42.257 -2.114 3.313 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.747 -2.343 2.040 1.00 0.00 N ATOM 197 CD2 HIS A 61 41.209 -2.312 4.175 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.442 -2.667 2.178 1.00 0.00 C ATOM 199 NE2 HIS A 61 40.071 -2.651 3.462 1.00 0.00 N ATOM 0 H HIS A 61 43.333 -4.878 3.962 1.00 0.00 H new ATOM 0 HA HIS A 61 45.392 -2.956 4.291 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.795 -0.904 4.201 1.00 0.00 H new ATOM 0 HB3 HIS A 61 44.224 -1.571 2.638 1.00 0.00 H new ATOM 0 HD1 HIS A 61 42.263 -2.278 1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.263 -2.218 5.250 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.784 -2.908 1.356 1.00 0.00 H new ATOM 207 N TRP A 62 43.862 -1.907 6.350 1.00 0.00 N ATOM 208 CA TRP A 62 43.418 -1.865 7.762 1.00 0.00 C ATOM 209 C TRP A 62 42.389 -0.758 8.014 1.00 0.00 C ATOM 210 O TRP A 62 42.055 0.013 7.138 1.00 0.00 O ATOM 211 CB TRP A 62 44.651 -1.607 8.620 1.00 0.00 C ATOM 212 CG TRP A 62 45.838 -1.290 7.756 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.489 -0.116 7.743 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.505 -2.137 6.776 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.543 -0.191 6.848 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.592 -1.419 6.223 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.284 -3.447 6.328 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.429 -1.987 5.261 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.116 -4.020 5.361 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.189 -3.295 4.828 1.00 0.00 C ATOM 0 H TRP A 62 44.251 -1.035 5.990 1.00 0.00 H new ATOM 0 HA TRP A 62 42.938 -2.812 8.010 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.459 -0.779 9.302 1.00 0.00 H new ATOM 0 HB3 TRP A 62 44.864 -2.483 9.233 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.232 0.749 8.336 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.201 0.568 6.673 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.463 -4.019 6.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.255 -1.421 4.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 46.930 -5.029 5.023 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.830 -3.745 4.084 1.00 0.00 H new ATOM 231 N ALA A 63 41.897 -0.688 9.232 1.00 0.00 N ATOM 232 CA ALA A 63 40.889 0.351 9.602 1.00 0.00 C ATOM 233 C ALA A 63 41.219 1.657 8.890 1.00 0.00 C ATOM 234 O ALA A 63 40.731 1.914 7.811 1.00 0.00 O ATOM 235 CB ALA A 63 40.922 0.572 11.116 1.00 0.00 C ATOM 0 H ALA A 63 42.157 -1.317 9.992 1.00 0.00 H new ATOM 0 HA ALA A 63 39.895 0.018 9.303 1.00 0.00 H new ATOM 0 HB1 ALA A 63 40.188 1.330 11.389 1.00 0.00 H new ATOM 0 HB2 ALA A 63 40.686 -0.362 11.625 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.916 0.906 11.413 1.00 0.00 H new ATOM 241 N ASN A 64 42.055 2.477 9.471 1.00 0.00 N ATOM 242 CA ASN A 64 42.421 3.752 8.795 1.00 0.00 C ATOM 243 C ASN A 64 42.962 3.399 7.414 1.00 0.00 C ATOM 244 O ASN A 64 44.138 3.146 7.260 1.00 0.00 O ATOM 245 CB ASN A 64 43.498 4.478 9.605 1.00 0.00 C ATOM 246 CG ASN A 64 42.907 4.952 10.934 1.00 0.00 C ATOM 247 OD1 ASN A 64 41.869 4.481 11.353 1.00 0.00 O ATOM 248 ND2 ASN A 64 43.531 5.870 11.618 1.00 0.00 N ATOM 0 H ASN A 64 42.496 2.319 10.377 1.00 0.00 H new ATOM 0 HA ASN A 64 41.554 4.407 8.712 1.00 0.00 H new ATOM 0 HB2 ASN A 64 44.341 3.812 9.787 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.880 5.329 9.041 1.00 0.00 H new ATOM 0 HD21 ASN A 64 43.147 6.193 12.506 1.00 0.00 H new ATOM 0 HD22 ASN A 64 44.403 6.265 11.265 1.00 0.00 H new ATOM 255 N GLU A 65 42.084 3.355 6.434 1.00 0.00 N ATOM 256 CA GLU A 65 42.446 2.985 5.030 1.00 0.00 C ATOM 257 C GLU A 65 41.667 1.721 4.656 1.00 0.00 C ATOM 258 O GLU A 65 42.128 0.899 3.888 1.00 0.00 O ATOM 259 CB GLU A 65 43.939 2.707 4.908 1.00 0.00 C ATOM 260 CG GLU A 65 44.276 2.310 3.469 1.00 0.00 C ATOM 261 CD GLU A 65 45.369 3.232 2.924 1.00 0.00 C ATOM 262 OE1 GLU A 65 45.628 4.247 3.551 1.00 0.00 O ATOM 263 OE2 GLU A 65 45.929 2.907 1.889 1.00 0.00 O ATOM 0 H GLU A 65 41.095 3.569 6.560 1.00 0.00 H new ATOM 0 HA GLU A 65 42.197 3.811 4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.508 3.592 5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.227 1.909 5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 65 44.611 1.273 3.436 1.00 0.00 H new ATOM 0 HG3 GLU A 65 43.385 2.377 2.845 1.00 0.00 H new ATOM 270 N CYS A 66 40.490 1.551 5.208 1.00 0.00 N ATOM 271 CA CYS A 66 39.685 0.332 4.899 1.00 0.00 C ATOM 272 C CYS A 66 38.291 0.734 4.415 1.00 0.00 C ATOM 273 O CYS A 66 37.684 1.661 4.913 1.00 0.00 O ATOM 274 CB CYS A 66 39.552 -0.528 6.169 1.00 0.00 C ATOM 275 SG CYS A 66 38.200 -1.733 5.988 1.00 0.00 S ATOM 0 H CYS A 66 40.054 2.204 5.859 1.00 0.00 H new ATOM 0 HA CYS A 66 40.187 -0.237 4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.489 -1.051 6.360 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.363 0.113 7.030 1.00 0.00 H new ATOM 280 N LYS A 67 37.774 0.009 3.468 1.00 0.00 N ATOM 281 CA LYS A 67 36.409 0.293 2.956 1.00 0.00 C ATOM 282 C LYS A 67 35.702 -1.034 2.776 1.00 0.00 C ATOM 283 O LYS A 67 36.326 -2.050 2.545 1.00 0.00 O ATOM 284 CB LYS A 67 36.485 1.038 1.621 1.00 0.00 C ATOM 285 CG LYS A 67 35.207 1.856 1.420 1.00 0.00 C ATOM 286 CD LYS A 67 35.319 3.175 2.186 1.00 0.00 C ATOM 287 CE LYS A 67 33.971 3.511 2.827 1.00 0.00 C ATOM 288 NZ LYS A 67 33.131 4.268 1.856 1.00 0.00 N ATOM 0 H LYS A 67 38.245 -0.778 3.021 1.00 0.00 H new ATOM 0 HA LYS A 67 35.864 0.924 3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.355 1.694 1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 67 36.608 0.328 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 67 35.051 2.052 0.359 1.00 0.00 H new ATOM 0 HG3 LYS A 67 34.343 1.292 1.771 1.00 0.00 H new ATOM 0 HD2 LYS A 67 36.089 3.097 2.954 1.00 0.00 H new ATOM 0 HD3 LYS A 67 35.622 3.975 1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 67 33.462 2.596 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 67 34.123 4.102 3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 32.215 4.496 2.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 33.616 5.149 1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 32.975 3.689 1.007 1.00 0.00 H new ATOM 302 N SER A 68 34.414 -1.058 2.923 1.00 0.00 N ATOM 303 CA SER A 68 33.719 -2.353 2.803 1.00 0.00 C ATOM 304 C SER A 68 32.213 -2.150 2.695 1.00 0.00 C ATOM 305 O SER A 68 31.451 -3.023 3.053 1.00 0.00 O ATOM 306 CB SER A 68 34.035 -3.147 4.057 1.00 0.00 C ATOM 307 OG SER A 68 34.761 -4.319 3.709 1.00 0.00 O ATOM 0 H SER A 68 33.823 -0.250 3.118 1.00 0.00 H new ATOM 0 HA SER A 68 34.050 -2.876 1.906 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.618 -2.538 4.748 1.00 0.00 H new ATOM 0 HB3 SER A 68 33.112 -3.418 4.570 1.00 0.00 H new ATOM 0 HG SER A 68 35.631 -4.066 3.336 1.00 0.00 H new ATOM 313 N LYS A 69 31.770 -1.022 2.198 1.00 0.00 N ATOM 314 CA LYS A 69 30.300 -0.809 2.066 1.00 0.00 C ATOM 315 C LYS A 69 29.701 -2.072 1.454 1.00 0.00 C ATOM 316 O LYS A 69 29.714 -2.265 0.255 1.00 0.00 O ATOM 317 CB LYS A 69 30.025 0.393 1.160 1.00 0.00 C ATOM 318 CG LYS A 69 29.136 1.396 1.900 1.00 0.00 C ATOM 319 CD LYS A 69 28.579 2.414 0.904 1.00 0.00 C ATOM 320 CE LYS A 69 27.510 3.269 1.586 1.00 0.00 C ATOM 321 NZ LYS A 69 26.600 2.393 2.377 1.00 0.00 N ATOM 0 H LYS A 69 32.356 -0.249 1.882 1.00 0.00 H new ATOM 0 HA LYS A 69 29.854 -0.610 3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 69 30.963 0.866 0.871 1.00 0.00 H new ATOM 0 HB3 LYS A 69 29.537 0.066 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 69 28.319 0.875 2.399 1.00 0.00 H new ATOM 0 HG3 LYS A 69 29.710 1.905 2.674 1.00 0.00 H new ATOM 0 HD2 LYS A 69 29.382 3.049 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 69 28.152 1.899 0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 69 27.980 4.005 2.238 1.00 0.00 H new ATOM 0 HE3 LYS A 69 26.941 3.822 0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 25.687 2.873 2.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 26.449 1.499 1.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 27.028 2.195 3.304 1.00 0.00 H new ATOM 335 N THR A 70 29.217 -2.952 2.280 1.00 0.00 N ATOM 336 CA THR A 70 28.661 -4.230 1.772 1.00 0.00 C ATOM 337 C THR A 70 27.186 -4.331 2.162 1.00 0.00 C ATOM 338 O THR A 70 26.365 -4.798 1.397 1.00 0.00 O ATOM 339 CB THR A 70 29.490 -5.378 2.386 1.00 0.00 C ATOM 340 OG1 THR A 70 30.418 -5.850 1.421 1.00 0.00 O ATOM 341 CG2 THR A 70 28.597 -6.540 2.834 1.00 0.00 C ATOM 0 H THR A 70 29.183 -2.839 3.293 1.00 0.00 H new ATOM 0 HA THR A 70 28.719 -4.286 0.685 1.00 0.00 H new ATOM 0 HB THR A 70 30.010 -4.991 3.262 1.00 0.00 H new ATOM 0 HG1 THR A 70 31.143 -6.331 1.872 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.215 -7.330 3.261 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.889 -6.187 3.584 1.00 0.00 H new ATOM 0 HG23 THR A 70 28.051 -6.931 1.976 1.00 0.00 H new ATOM 349 N ASP A 71 26.838 -3.900 3.341 1.00 0.00 N ATOM 350 CA ASP A 71 25.409 -3.984 3.752 1.00 0.00 C ATOM 351 C ASP A 71 25.149 -3.120 4.991 1.00 0.00 C ATOM 352 O ASP A 71 24.331 -2.222 4.965 1.00 0.00 O ATOM 353 CB ASP A 71 25.056 -5.439 4.065 1.00 0.00 C ATOM 354 CG ASP A 71 23.777 -5.826 3.320 1.00 0.00 C ATOM 355 OD1 ASP A 71 22.881 -4.999 3.249 1.00 0.00 O ATOM 356 OD2 ASP A 71 23.712 -6.942 2.833 1.00 0.00 O ATOM 0 H ASP A 71 27.472 -3.498 4.031 1.00 0.00 H new ATOM 0 HA ASP A 71 24.789 -3.617 2.934 1.00 0.00 H new ATOM 0 HB2 ASP A 71 25.875 -6.095 3.768 1.00 0.00 H new ATOM 0 HB3 ASP A 71 24.917 -5.568 5.138 1.00 0.00 H new ATOM 361 N ASN A 72 25.811 -3.393 6.082 1.00 0.00 N ATOM 362 CA ASN A 72 25.562 -2.591 7.314 1.00 0.00 C ATOM 363 C ASN A 72 26.561 -1.433 7.425 1.00 0.00 C ATOM 364 O ASN A 72 26.248 -0.306 7.096 1.00 0.00 O ATOM 365 CB ASN A 72 25.687 -3.488 8.548 1.00 0.00 C ATOM 366 CG ASN A 72 25.375 -2.673 9.806 1.00 0.00 C ATOM 367 OD1 ASN A 72 24.491 -1.717 9.745 1.00 0.00 O flip ATOM 368 ND2 ASN A 72 25.941 -2.910 10.855 1.00 0.00 N flip ATOM 0 H ASN A 72 26.509 -4.131 6.174 1.00 0.00 H new ATOM 0 HA ASN A 72 24.555 -2.178 7.256 1.00 0.00 H new ATOM 0 HB2 ASN A 72 25.001 -4.331 8.469 1.00 0.00 H new ATOM 0 HB3 ASN A 72 26.694 -3.901 8.610 1.00 0.00 H new ATOM 0 HD21 ASN A 72 26.633 -3.658 10.904 1.00 0.00 H new ATOM 0 HD22 ASN A 72 25.724 -2.361 11.687 1.00 0.00 H new ATOM 375 N GLN A 73 27.749 -1.689 7.909 1.00 0.00 N ATOM 376 CA GLN A 73 28.734 -0.579 8.059 1.00 0.00 C ATOM 377 C GLN A 73 29.993 -0.852 7.230 1.00 0.00 C ATOM 378 O GLN A 73 30.052 -0.533 6.059 1.00 0.00 O ATOM 379 CB GLN A 73 29.111 -0.438 9.535 1.00 0.00 C ATOM 380 CG GLN A 73 28.300 0.698 10.162 1.00 0.00 C ATOM 381 CD GLN A 73 28.291 0.544 11.683 1.00 0.00 C ATOM 382 OE1 GLN A 73 29.290 0.189 12.276 1.00 0.00 O ATOM 383 NE2 GLN A 73 27.197 0.800 12.345 1.00 0.00 N ATOM 0 H GLN A 73 28.076 -2.609 8.204 1.00 0.00 H new ATOM 0 HA GLN A 73 28.280 0.345 7.700 1.00 0.00 H new ATOM 0 HB2 GLN A 73 28.916 -1.372 10.062 1.00 0.00 H new ATOM 0 HB3 GLN A 73 30.177 -0.234 9.631 1.00 0.00 H new ATOM 0 HG2 GLN A 73 28.731 1.661 9.887 1.00 0.00 H new ATOM 0 HG3 GLN A 73 27.280 0.684 9.779 1.00 0.00 H new ATOM 0 HE21 GLN A 73 26.358 1.098 11.848 1.00 0.00 H new ATOM 0 HE22 GLN A 73 27.180 0.702 13.360 1.00 0.00 H new ATOM 392 N GLY A 74 31.013 -1.415 7.826 1.00 0.00 N ATOM 393 CA GLY A 74 32.267 -1.670 7.059 1.00 0.00 C ATOM 394 C GLY A 74 32.676 -3.140 7.165 1.00 0.00 C ATOM 395 O GLY A 74 33.637 -3.566 6.557 1.00 0.00 O ATOM 0 H GLY A 74 31.031 -1.707 8.803 1.00 0.00 H new ATOM 0 HA2 GLY A 74 32.120 -1.403 6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 74 33.068 -1.036 7.440 1.00 0.00 H new ATOM 399 N ASN A 75 31.976 -3.924 7.932 1.00 0.00 N ATOM 400 CA ASN A 75 32.358 -5.355 8.054 1.00 0.00 C ATOM 401 C ASN A 75 31.173 -6.320 7.799 1.00 0.00 C ATOM 402 O ASN A 75 31.161 -7.398 8.349 1.00 0.00 O ATOM 403 CB ASN A 75 32.844 -5.572 9.470 1.00 0.00 C ATOM 404 CG ASN A 75 34.041 -4.660 9.747 1.00 0.00 C ATOM 405 OD1 ASN A 75 35.107 -4.854 9.198 1.00 0.00 O ATOM 406 ND2 ASN A 75 33.908 -3.664 10.579 1.00 0.00 N ATOM 0 H ASN A 75 31.162 -3.639 8.476 1.00 0.00 H new ATOM 0 HA ASN A 75 33.120 -5.569 7.304 1.00 0.00 H new ATOM 0 HB2 ASN A 75 32.042 -5.361 10.177 1.00 0.00 H new ATOM 0 HB3 ASN A 75 33.128 -6.615 9.612 1.00 0.00 H new ATOM 0 HD21 ASN A 75 34.699 -3.048 10.768 1.00 0.00 H new ATOM 0 HD22 ASN A 75 33.013 -3.501 11.040 1.00 0.00 H new ATOM 413 N PRO A 76 30.224 -5.958 6.961 1.00 0.00 N ATOM 414 CA PRO A 76 29.081 -6.834 6.656 1.00 0.00 C ATOM 415 C PRO A 76 29.489 -7.710 5.484 1.00 0.00 C ATOM 416 O PRO A 76 28.667 -8.232 4.757 1.00 0.00 O ATOM 417 CB PRO A 76 28.001 -5.863 6.199 1.00 0.00 C ATOM 418 CG PRO A 76 28.756 -4.619 5.666 1.00 0.00 C ATOM 419 CD PRO A 76 30.185 -4.688 6.232 1.00 0.00 C ATOM 0 HA PRO A 76 28.759 -7.464 7.485 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.379 -6.307 5.422 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.339 -5.596 7.023 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.772 -4.614 4.576 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.259 -3.701 5.981 1.00 0.00 H new ATOM 0 HD2 PRO A 76 30.930 -4.663 5.436 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.393 -3.845 6.890 1.00 0.00 H new ATOM 427 N ILE A 77 30.767 -7.821 5.272 1.00 0.00 N ATOM 428 CA ILE A 77 31.265 -8.596 4.117 1.00 0.00 C ATOM 429 C ILE A 77 30.648 -10.002 4.128 1.00 0.00 C ATOM 430 O ILE A 77 30.550 -10.622 5.168 1.00 0.00 O ATOM 431 CB ILE A 77 32.793 -8.699 4.168 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.401 -7.425 4.783 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.336 -8.882 2.750 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.784 -6.169 4.152 1.00 0.00 C ATOM 0 H ILE A 77 31.491 -7.403 5.857 1.00 0.00 H new ATOM 0 HA ILE A 77 30.977 -8.084 3.199 1.00 0.00 H new ATOM 0 HB ILE A 77 33.066 -9.554 4.787 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.231 -7.418 5.860 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.480 -7.421 4.631 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.423 -8.956 2.783 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.924 -9.794 2.317 1.00 0.00 H new ATOM 0 HG23 ILE A 77 33.049 -8.027 2.137 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.228 -5.281 4.601 1.00 0.00 H new ATOM 0 HD12 ILE A 77 32.977 -6.168 3.079 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.708 -6.165 4.327 1.00 0.00 H new ATOM 446 N PRO A 78 30.250 -10.462 2.966 1.00 0.00 N ATOM 447 CA PRO A 78 29.637 -11.792 2.808 1.00 0.00 C ATOM 448 C PRO A 78 30.721 -12.877 2.748 1.00 0.00 C ATOM 449 O PRO A 78 31.623 -12.797 1.938 1.00 0.00 O ATOM 450 CB PRO A 78 28.910 -11.688 1.465 1.00 0.00 C ATOM 451 CG PRO A 78 29.605 -10.552 0.677 1.00 0.00 C ATOM 452 CD PRO A 78 30.371 -9.700 1.706 1.00 0.00 C ATOM 0 HA PRO A 78 28.977 -12.061 3.633 1.00 0.00 H new ATOM 0 HB2 PRO A 78 28.967 -12.630 0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 78 27.853 -11.468 1.612 1.00 0.00 H new ATOM 0 HG2 PRO A 78 30.286 -10.960 -0.070 1.00 0.00 H new ATOM 0 HG3 PRO A 78 28.872 -9.947 0.143 1.00 0.00 H new ATOM 0 HD2 PRO A 78 31.414 -9.569 1.418 1.00 0.00 H new ATOM 0 HD3 PRO A 78 29.939 -8.704 1.800 1.00 0.00 H new ATOM 460 N PRO A 79 30.602 -13.861 3.604 1.00 0.00 N ATOM 461 CA PRO A 79 31.564 -14.976 3.664 1.00 0.00 C ATOM 462 C PRO A 79 31.293 -15.975 2.534 1.00 0.00 C ATOM 463 O PRO A 79 30.356 -16.746 2.585 1.00 0.00 O ATOM 464 CB PRO A 79 31.294 -15.610 5.031 1.00 0.00 C ATOM 465 CG PRO A 79 29.854 -15.204 5.423 1.00 0.00 C ATOM 466 CD PRO A 79 29.505 -13.957 4.589 1.00 0.00 C ATOM 0 HA PRO A 79 32.600 -14.657 3.546 1.00 0.00 H new ATOM 0 HB2 PRO A 79 31.392 -16.694 4.983 1.00 0.00 H new ATOM 0 HB3 PRO A 79 32.012 -15.258 5.771 1.00 0.00 H new ATOM 0 HG2 PRO A 79 29.154 -16.014 5.219 1.00 0.00 H new ATOM 0 HG3 PRO A 79 29.789 -14.987 6.489 1.00 0.00 H new ATOM 0 HD2 PRO A 79 28.538 -14.064 4.098 1.00 0.00 H new ATOM 0 HD3 PRO A 79 29.450 -13.064 5.212 1.00 0.00 H new ATOM 474 N HIS A 80 32.108 -15.966 1.516 1.00 0.00 N ATOM 475 CA HIS A 80 31.899 -16.915 0.387 1.00 0.00 C ATOM 476 C HIS A 80 33.230 -17.579 0.031 1.00 0.00 C ATOM 477 O HIS A 80 34.238 -16.895 0.068 1.00 0.00 O ATOM 478 CB HIS A 80 31.369 -16.154 -0.830 1.00 0.00 C ATOM 479 CG HIS A 80 29.881 -15.981 -0.707 1.00 0.00 C ATOM 480 ND1 HIS A 80 29.295 -14.739 -0.524 1.00 0.00 N ATOM 481 CD2 HIS A 80 28.844 -16.882 -0.741 1.00 0.00 C ATOM 482 CE1 HIS A 80 27.964 -14.923 -0.457 1.00 0.00 C ATOM 483 NE2 HIS A 80 27.635 -16.211 -0.584 1.00 0.00 N ATOM 484 OXT HIS A 80 33.217 -18.760 -0.273 1.00 0.00 O ATOM 0 H HIS A 80 32.909 -15.343 1.417 1.00 0.00 H new ATOM 0 HA HIS A 80 31.177 -17.677 0.681 1.00 0.00 H new ATOM 0 HB2 HIS A 80 31.854 -15.180 -0.902 1.00 0.00 H new ATOM 0 HB3 HIS A 80 31.608 -16.698 -1.744 1.00 0.00 H new ATOM 0 HD2 HIS A 80 28.951 -17.949 -0.870 1.00 0.00 H new ATOM 0 HE1 HIS A 80 27.249 -14.126 -0.317 1.00 0.00 H new ATOM 0 HE2 HIS A 80 26.699 -16.616 -0.569 1.00 0.00 H new TER 492 HIS A 80 HETATM 493 ZN ZN A 81 39.079 -3.575 4.933 1.00 0.00 ZN