USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 235 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 78 HIS HE2 : A 78 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HE2 : A 82 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN :FLIP amide:sc= -0.346 F(o=-2.6!,f=-0.35) USER MOD Single : A 70 THR OG1 : rot -51:sc= 0.431 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0.044 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.339 F(o=-0.99,f=-0.34) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot -31:sc= 0.568 USER MOD Single : A 86 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 58 8.644 7.079 4.242 1.00 1.54 N ATOM 2 CA GLY A 58 9.721 6.464 3.432 1.00 1.10 C ATOM 3 C GLY A 58 9.356 5.080 2.967 1.00 0.80 C ATOM 4 O GLY A 58 8.198 4.839 2.623 1.00 0.71 O ATOM 0 HA2 GLY A 58 9.929 7.094 2.567 1.00 1.10 H new ATOM 0 HA3 GLY A 58 10.637 6.419 4.021 1.00 1.10 H new ATOM 8 N PRO A 59 10.329 4.155 2.922 1.00 0.80 N ATOM 9 CA PRO A 59 10.107 2.789 2.463 1.00 0.76 C ATOM 10 C PRO A 59 8.906 2.139 3.129 1.00 0.64 C ATOM 11 O PRO A 59 8.884 1.918 4.340 1.00 0.92 O ATOM 12 CB PRO A 59 11.398 2.051 2.844 1.00 1.20 C ATOM 13 CG PRO A 59 12.150 2.996 3.715 1.00 1.27 C ATOM 14 CD PRO A 59 11.728 4.368 3.292 1.00 1.04 C ATOM 0 HA PRO A 59 9.891 2.759 1.395 1.00 0.76 H new ATOM 0 HB2 PRO A 59 11.179 1.122 3.370 1.00 1.20 H new ATOM 0 HB3 PRO A 59 11.976 1.788 1.958 1.00 1.20 H new ATOM 0 HG2 PRO A 59 11.921 2.824 4.767 1.00 1.27 H new ATOM 0 HG3 PRO A 59 13.226 2.864 3.597 1.00 1.27 H new ATOM 0 HD2 PRO A 59 11.831 5.093 4.099 1.00 1.04 H new ATOM 0 HD3 PRO A 59 12.320 4.737 2.454 1.00 1.04 H new ATOM 22 N LEU A 60 7.920 1.828 2.313 1.00 0.38 N ATOM 23 CA LEU A 60 6.701 1.194 2.787 1.00 0.29 C ATOM 24 C LEU A 60 6.398 -0.060 1.998 1.00 0.31 C ATOM 25 O LEU A 60 5.988 0.004 0.844 1.00 0.52 O ATOM 26 CB LEU A 60 5.518 2.154 2.712 1.00 0.29 C ATOM 27 CG LEU A 60 5.583 3.352 3.658 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.317 4.177 3.552 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.789 2.894 5.089 1.00 0.51 C ATOM 0 H LEU A 60 7.937 2.005 1.309 1.00 0.38 H new ATOM 0 HA LEU A 60 6.861 0.919 3.830 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.437 2.524 1.690 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.606 1.596 2.922 1.00 0.29 H new ATOM 0 HG LEU A 60 6.432 3.971 3.367 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.378 5.027 4.232 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.202 4.538 2.530 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.458 3.561 3.818 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.832 3.762 5.746 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.960 2.253 5.389 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.723 2.337 5.162 1.00 0.51 H new ATOM 41 N LYS A 61 6.591 -1.200 2.629 1.00 0.26 N ATOM 42 CA LYS A 61 6.422 -2.465 1.951 1.00 0.29 C ATOM 43 C LYS A 61 4.957 -2.872 1.912 1.00 0.27 C ATOM 44 O LYS A 61 4.240 -2.777 2.910 1.00 0.38 O ATOM 45 CB LYS A 61 7.265 -3.553 2.620 1.00 0.46 C ATOM 46 CG LYS A 61 7.128 -4.914 1.959 1.00 0.83 C ATOM 47 CD LYS A 61 8.470 -5.607 1.816 1.00 1.03 C ATOM 48 CE LYS A 61 9.116 -5.864 3.171 1.00 1.48 C ATOM 49 NZ LYS A 61 10.366 -6.658 3.053 1.00 1.99 N ATOM 0 H LYS A 61 6.865 -1.275 3.609 1.00 0.26 H new ATOM 0 HA LYS A 61 6.767 -2.345 0.924 1.00 0.29 H new ATOM 0 HB2 LYS A 61 8.313 -3.253 2.603 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.974 -3.635 3.667 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.457 -5.539 2.549 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.673 -4.797 0.976 1.00 0.83 H new ATOM 0 HD2 LYS A 61 8.338 -6.553 1.290 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.134 -4.994 1.206 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.336 -4.912 3.653 1.00 1.48 H new ATOM 0 HE3 LYS A 61 8.411 -6.392 3.814 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 10.772 -6.809 3.999 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 10.153 -7.578 2.616 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 11.049 -6.144 2.461 1.00 1.99 H new ATOM 63 N CYS A 62 4.519 -3.307 0.744 1.00 0.23 N ATOM 64 CA CYS A 62 3.199 -3.845 0.580 1.00 0.24 C ATOM 65 C CYS A 62 3.250 -5.325 0.895 1.00 0.27 C ATOM 66 O CYS A 62 3.623 -6.115 0.044 1.00 0.33 O ATOM 67 CB CYS A 62 2.687 -3.646 -0.856 1.00 0.26 C ATOM 68 SG CYS A 62 1.027 -4.339 -1.078 1.00 0.46 S ATOM 0 H CYS A 62 5.075 -3.293 -0.111 1.00 0.23 H new ATOM 0 HA CYS A 62 2.517 -3.325 1.252 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.672 -2.582 -1.093 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.375 -4.119 -1.557 1.00 0.26 H new ATOM 73 N ARG A 63 2.902 -5.682 2.123 1.00 0.46 N ATOM 74 CA ARG A 63 2.898 -7.079 2.558 1.00 0.55 C ATOM 75 C ARG A 63 2.123 -7.954 1.573 1.00 0.45 C ATOM 76 O ARG A 63 2.512 -9.084 1.284 1.00 0.52 O ATOM 77 CB ARG A 63 2.271 -7.173 3.949 1.00 0.77 C ATOM 78 CG ARG A 63 2.121 -8.591 4.474 1.00 1.41 C ATOM 79 CD ARG A 63 1.251 -8.619 5.720 1.00 1.67 C ATOM 80 NE ARG A 63 -0.050 -8.001 5.475 1.00 2.32 N ATOM 81 CZ ARG A 63 -0.909 -7.641 6.423 1.00 2.91 C ATOM 82 NH1 ARG A 63 -0.647 -7.857 7.705 1.00 3.00 N ATOM 83 NH2 ARG A 63 -2.044 -7.061 6.082 1.00 3.86 N ATOM 0 H ARG A 63 2.616 -5.020 2.844 1.00 0.46 H new ATOM 0 HA ARG A 63 3.926 -7.440 2.594 1.00 0.55 H new ATOM 0 HB2 ARG A 63 2.881 -6.602 4.649 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.289 -6.702 3.924 1.00 0.77 H new ATOM 0 HG2 ARG A 63 1.680 -9.224 3.704 1.00 1.41 H new ATOM 0 HG3 ARG A 63 3.103 -9.004 4.702 1.00 1.41 H new ATOM 0 HD2 ARG A 63 1.111 -9.650 6.045 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.757 -8.096 6.531 1.00 1.67 H new ATOM 0 HE ARG A 63 -0.319 -7.834 4.505 1.00 2.32 H new ATOM 0 HH11 ARG A 63 0.227 -8.307 7.978 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -1.319 -7.573 8.418 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -2.255 -6.893 5.098 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -2.710 -6.781 6.802 1.00 3.86 H new ATOM 97 N GLU A 64 1.040 -7.400 1.051 1.00 0.38 N ATOM 98 CA GLU A 64 0.166 -8.103 0.123 1.00 0.35 C ATOM 99 C GLU A 64 0.871 -8.429 -1.198 1.00 0.30 C ATOM 100 O GLU A 64 0.667 -9.500 -1.768 1.00 0.40 O ATOM 101 CB GLU A 64 -1.083 -7.257 -0.153 1.00 0.43 C ATOM 102 CG GLU A 64 -2.052 -7.147 1.021 1.00 0.62 C ATOM 103 CD GLU A 64 -1.413 -6.621 2.293 1.00 1.39 C ATOM 104 OE1 GLU A 64 -0.751 -5.565 2.233 1.00 2.18 O ATOM 105 OE2 GLU A 64 -1.574 -7.257 3.354 1.00 1.91 O ATOM 0 H GLU A 64 0.741 -6.447 1.259 1.00 0.38 H new ATOM 0 HA GLU A 64 -0.117 -9.047 0.588 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.769 -6.254 -0.442 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.613 -7.683 -1.005 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -2.876 -6.490 0.740 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.481 -8.129 1.220 1.00 0.62 H new ATOM 112 N CYS A 65 1.694 -7.507 -1.685 1.00 0.22 N ATOM 113 CA CYS A 65 2.381 -7.696 -2.961 1.00 0.23 C ATOM 114 C CYS A 65 3.801 -8.219 -2.761 1.00 0.24 C ATOM 115 O CYS A 65 4.272 -9.080 -3.503 1.00 0.32 O ATOM 116 CB CYS A 65 2.451 -6.372 -3.716 1.00 0.22 C ATOM 117 SG CYS A 65 0.909 -5.813 -4.438 1.00 0.32 S ATOM 0 H CYS A 65 1.902 -6.624 -1.219 1.00 0.22 H new ATOM 0 HA CYS A 65 1.813 -8.430 -3.532 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.812 -5.603 -3.033 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.191 -6.466 -4.511 1.00 0.22 H new ATOM 122 N GLY A 66 4.478 -7.675 -1.762 1.00 0.22 N ATOM 123 CA GLY A 66 5.852 -8.047 -1.493 1.00 0.30 C ATOM 124 C GLY A 66 6.806 -6.957 -1.928 1.00 0.30 C ATOM 125 O GLY A 66 8.025 -7.074 -1.783 1.00 0.40 O ATOM 0 H GLY A 66 4.096 -6.975 -1.126 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.978 -8.241 -0.428 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.090 -8.973 -2.016 1.00 0.30 H new ATOM 129 N LYS A 67 6.232 -5.888 -2.459 1.00 0.26 N ATOM 130 CA LYS A 67 6.981 -4.749 -2.926 1.00 0.29 C ATOM 131 C LYS A 67 7.031 -3.686 -1.846 1.00 0.31 C ATOM 132 O LYS A 67 6.494 -3.870 -0.771 1.00 0.65 O ATOM 133 CB LYS A 67 6.349 -4.194 -4.195 1.00 0.42 C ATOM 134 CG LYS A 67 4.856 -3.981 -4.086 1.00 0.58 C ATOM 135 CD LYS A 67 4.283 -3.589 -5.424 1.00 0.70 C ATOM 136 CE LYS A 67 4.610 -2.148 -5.760 1.00 0.89 C ATOM 137 NZ LYS A 67 4.318 -1.817 -7.179 1.00 1.28 N ATOM 0 H LYS A 67 5.223 -5.794 -2.575 1.00 0.26 H new ATOM 0 HA LYS A 67 8.000 -5.060 -3.155 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.825 -3.246 -4.443 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.551 -4.877 -5.020 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.377 -4.893 -3.731 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.646 -3.204 -3.351 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.680 -4.245 -6.199 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.202 -3.726 -5.414 1.00 0.70 H new ATOM 0 HE2 LYS A 67 4.036 -1.487 -5.110 1.00 0.89 H new ATOM 0 HE3 LYS A 67 5.664 -1.960 -5.555 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.558 -0.821 -7.360 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.884 -2.428 -7.802 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.307 -1.970 -7.370 1.00 1.28 H new ATOM 151 N GLN A 68 7.655 -2.584 -2.154 1.00 0.34 N ATOM 152 CA GLN A 68 7.894 -1.515 -1.188 1.00 0.33 C ATOM 153 C GLN A 68 7.911 -0.156 -1.880 1.00 0.35 C ATOM 154 O GLN A 68 8.367 -0.030 -3.018 1.00 0.45 O ATOM 155 CB GLN A 68 9.212 -1.771 -0.444 1.00 0.48 C ATOM 156 CG GLN A 68 9.520 -0.736 0.626 1.00 1.24 C ATOM 157 CD GLN A 68 10.600 -1.184 1.589 1.00 1.31 C ATOM 158 OE1 GLN A 68 10.192 -1.800 2.688 1.00 1.77 O flip ATOM 159 NE2 GLN A 68 11.787 -0.967 1.358 1.00 1.50 N flip ATOM 0 H GLN A 68 8.020 -2.388 -3.086 1.00 0.34 H new ATOM 0 HA GLN A 68 7.081 -1.506 -0.462 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.173 -2.758 0.018 1.00 0.48 H new ATOM 0 HB3 GLN A 68 10.029 -1.789 -1.166 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.830 0.193 0.147 1.00 1.24 H new ATOM 0 HG3 GLN A 68 8.610 -0.518 1.185 1.00 1.24 H new ATOM 0 HE21 GLN A 68 12.060 -0.489 0.499 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.499 -1.265 2.025 1.00 1.50 H new ATOM 168 N PHE A 69 7.385 0.853 -1.194 1.00 0.33 N ATOM 169 CA PHE A 69 7.297 2.203 -1.736 1.00 0.39 C ATOM 170 C PHE A 69 8.199 3.135 -0.945 1.00 0.49 C ATOM 171 O PHE A 69 8.958 2.681 -0.096 1.00 0.87 O ATOM 172 CB PHE A 69 5.849 2.701 -1.677 1.00 0.41 C ATOM 173 CG PHE A 69 4.925 1.990 -2.624 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.470 0.717 -2.335 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.514 2.591 -3.802 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.624 0.054 -3.198 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.666 1.934 -4.672 1.00 0.59 C ATOM 178 CZ PHE A 69 3.209 0.693 -4.381 1.00 0.55 C ATOM 0 H PHE A 69 7.009 0.758 -0.250 1.00 0.33 H new ATOM 0 HA PHE A 69 7.622 2.189 -2.776 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.475 2.582 -0.660 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.832 3.768 -1.900 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.782 0.235 -1.420 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.861 3.585 -4.043 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.283 -0.945 -2.969 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.365 2.414 -5.592 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.528 0.195 -5.055 1.00 0.55 H new ATOM 188 N THR A 70 8.139 4.424 -1.236 1.00 0.41 N ATOM 189 CA THR A 70 8.890 5.407 -0.476 1.00 0.50 C ATOM 190 C THR A 70 8.000 6.610 -0.148 1.00 0.38 C ATOM 191 O THR A 70 8.481 7.689 0.200 1.00 0.51 O ATOM 192 CB THR A 70 10.163 5.856 -1.237 1.00 0.73 C ATOM 193 OG1 THR A 70 11.012 6.633 -0.381 1.00 1.77 O ATOM 194 CG2 THR A 70 9.810 6.663 -2.482 1.00 1.10 C ATOM 0 H THR A 70 7.578 4.813 -1.993 1.00 0.41 H new ATOM 0 HA THR A 70 9.212 4.943 0.456 1.00 0.50 H new ATOM 0 HB THR A 70 10.694 4.957 -1.550 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.487 7.345 0.041 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.725 6.963 -2.993 1.00 1.10 H new ATOM 0 HG22 THR A 70 9.204 6.053 -3.151 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.248 7.551 -2.193 1.00 1.10 H new ATOM 202 N THR A 71 6.692 6.407 -0.236 1.00 0.35 N ATOM 203 CA THR A 71 5.732 7.466 0.026 1.00 0.26 C ATOM 204 C THR A 71 4.565 6.922 0.846 1.00 0.20 C ATOM 205 O THR A 71 3.955 5.911 0.492 1.00 0.21 O ATOM 206 CB THR A 71 5.212 8.079 -1.292 1.00 0.36 C ATOM 207 OG1 THR A 71 6.315 8.586 -2.055 1.00 0.90 O ATOM 208 CG2 THR A 71 4.221 9.203 -1.027 1.00 0.85 C ATOM 0 H THR A 71 6.272 5.513 -0.488 1.00 0.35 H new ATOM 0 HA THR A 71 6.234 8.250 0.592 1.00 0.26 H new ATOM 0 HB THR A 71 4.699 7.296 -1.851 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.983 8.973 -2.892 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.874 9.613 -1.975 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.371 8.814 -0.467 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.708 9.988 -0.448 1.00 0.85 H new ATOM 216 N SER A 72 4.270 7.618 1.939 1.00 0.22 N ATOM 217 CA SER A 72 3.254 7.199 2.892 1.00 0.29 C ATOM 218 C SER A 72 1.858 7.182 2.281 1.00 0.27 C ATOM 219 O SER A 72 1.208 6.138 2.245 1.00 0.31 O ATOM 220 CB SER A 72 3.298 8.125 4.105 1.00 0.40 C ATOM 221 OG SER A 72 3.433 9.477 3.697 1.00 1.42 O ATOM 0 H SER A 72 4.732 8.492 2.188 1.00 0.22 H new ATOM 0 HA SER A 72 3.473 6.175 3.195 1.00 0.29 H new ATOM 0 HB2 SER A 72 2.388 8.006 4.693 1.00 0.40 H new ATOM 0 HB3 SER A 72 4.132 7.849 4.750 1.00 0.40 H new ATOM 0 HG SER A 72 3.458 10.056 4.487 1.00 1.42 H new ATOM 227 N GLY A 73 1.399 8.332 1.802 1.00 0.27 N ATOM 228 CA GLY A 73 0.058 8.431 1.249 1.00 0.32 C ATOM 229 C GLY A 73 -0.165 7.497 0.080 1.00 0.28 C ATOM 230 O GLY A 73 -1.254 6.952 -0.087 1.00 0.32 O ATOM 0 H GLY A 73 1.932 9.201 1.786 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.669 8.208 2.030 1.00 0.32 H new ATOM 0 HA3 GLY A 73 -0.123 9.457 0.928 1.00 0.32 H new ATOM 234 N ASN A 74 0.874 7.293 -0.715 1.00 0.25 N ATOM 235 CA ASN A 74 0.784 6.419 -1.874 1.00 0.26 C ATOM 236 C ASN A 74 0.536 4.978 -1.442 1.00 0.21 C ATOM 237 O ASN A 74 -0.367 4.324 -1.954 1.00 0.24 O ATOM 238 CB ASN A 74 2.060 6.511 -2.713 1.00 0.33 C ATOM 239 CG ASN A 74 1.978 5.733 -4.020 1.00 0.89 C ATOM 240 OD1 ASN A 74 0.788 5.647 -4.599 1.00 1.81 O flip ATOM 241 ND2 ASN A 74 2.984 5.228 -4.512 1.00 1.45 N flip ATOM 0 H ASN A 74 1.790 7.721 -0.579 1.00 0.25 H new ATOM 0 HA ASN A 74 -0.058 6.745 -2.485 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.267 7.558 -2.934 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.900 6.137 -2.127 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.883 5.315 -4.037 1.00 1.45 H new ATOM 0 HD22 ASN A 74 2.921 4.722 -5.395 1.00 1.45 H new ATOM 248 N LEU A 75 1.317 4.504 -0.474 1.00 0.18 N ATOM 249 CA LEU A 75 1.195 3.128 0.010 1.00 0.18 C ATOM 250 C LEU A 75 -0.106 2.950 0.789 1.00 0.16 C ATOM 251 O LEU A 75 -0.751 1.909 0.695 1.00 0.19 O ATOM 252 CB LEU A 75 2.399 2.765 0.889 1.00 0.22 C ATOM 253 CG LEU A 75 2.603 1.273 1.213 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.912 0.910 2.516 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.100 0.389 0.084 1.00 0.36 C ATOM 0 H LEU A 75 2.041 5.051 -0.008 1.00 0.18 H new ATOM 0 HA LEU A 75 1.177 2.458 -0.849 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.300 3.131 0.397 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.307 3.307 1.830 1.00 0.22 H new ATOM 0 HG LEU A 75 3.674 1.101 1.324 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.067 -0.148 2.728 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.328 1.507 3.327 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.844 1.110 2.429 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.258 -0.658 0.343 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.036 0.567 -0.071 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.644 0.622 -0.831 1.00 0.36 H new ATOM 267 N LYS A 76 -0.491 3.965 1.557 1.00 0.16 N ATOM 268 CA LYS A 76 -1.750 3.915 2.291 1.00 0.21 C ATOM 269 C LYS A 76 -2.917 3.785 1.321 1.00 0.18 C ATOM 270 O LYS A 76 -3.762 2.907 1.480 1.00 0.19 O ATOM 271 CB LYS A 76 -1.930 5.152 3.178 1.00 0.32 C ATOM 272 CG LYS A 76 -0.905 5.279 4.304 1.00 1.06 C ATOM 273 CD LYS A 76 -1.245 4.430 5.530 1.00 0.95 C ATOM 274 CE LYS A 76 -1.046 2.937 5.294 1.00 1.26 C ATOM 275 NZ LYS A 76 -1.141 2.163 6.558 1.00 1.93 N ATOM 0 H LYS A 76 0.045 4.823 1.686 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.727 3.040 2.941 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.876 6.043 2.552 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.929 5.129 3.614 1.00 0.32 H new ATOM 0 HG2 LYS A 76 0.075 4.986 3.928 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -0.832 6.325 4.603 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -0.623 4.746 6.368 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.281 4.612 5.815 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -1.796 2.577 4.590 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -0.071 2.768 4.836 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -1.000 1.152 6.358 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -0.409 2.490 7.221 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -2.080 2.305 6.982 1.00 1.93 H new ATOM 289 N ARG A 77 -2.941 4.643 0.304 1.00 0.19 N ATOM 290 CA ARG A 77 -3.954 4.568 -0.749 1.00 0.22 C ATOM 291 C ARG A 77 -3.873 3.222 -1.466 1.00 0.19 C ATOM 292 O ARG A 77 -4.889 2.602 -1.787 1.00 0.23 O ATOM 293 CB ARG A 77 -3.745 5.702 -1.753 1.00 0.30 C ATOM 294 CG ARG A 77 -4.827 5.790 -2.814 1.00 1.10 C ATOM 295 CD ARG A 77 -4.508 6.873 -3.826 1.00 1.76 C ATOM 296 NE ARG A 77 -5.621 7.128 -4.737 1.00 2.34 N ATOM 297 CZ ARG A 77 -5.614 8.085 -5.663 1.00 3.09 C ATOM 298 NH1 ARG A 77 -4.510 8.801 -5.873 1.00 3.40 N ATOM 299 NH2 ARG A 77 -6.699 8.314 -6.395 1.00 3.92 N ATOM 0 H ARG A 77 -2.269 5.401 0.186 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.940 4.667 -0.295 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.701 6.648 -1.214 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.780 5.568 -2.242 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.923 4.830 -3.321 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.787 5.999 -2.343 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -4.253 7.794 -3.301 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -3.630 6.581 -4.402 1.00 1.76 H new ATOM 0 HE ARG A 77 -6.451 6.540 -4.659 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -3.670 8.616 -5.324 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -4.505 9.534 -6.582 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -7.540 7.756 -6.248 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -6.691 9.048 -7.104 1.00 3.92 H new ATOM 313 N HIS A 78 -2.646 2.786 -1.700 1.00 0.17 N ATOM 314 CA HIS A 78 -2.362 1.501 -2.320 1.00 0.21 C ATOM 315 C HIS A 78 -3.017 0.365 -1.535 1.00 0.17 C ATOM 316 O HIS A 78 -3.642 -0.529 -2.110 1.00 0.20 O ATOM 317 CB HIS A 78 -0.842 1.321 -2.372 1.00 0.26 C ATOM 318 CG HIS A 78 -0.362 0.063 -3.025 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.218 -0.083 -4.383 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.063 -1.101 -2.473 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.283 -1.296 -4.619 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.476 -1.966 -3.487 1.00 0.35 N ATOM 0 H HIS A 78 -1.810 3.320 -1.462 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.773 1.476 -3.329 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.411 2.171 -2.901 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.455 1.351 -1.353 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.453 0.615 -5.088 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.079 -1.323 -1.416 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.503 -1.684 -5.602 1.00 0.49 H new ATOM 330 N LEU A 79 -2.888 0.413 -0.217 1.00 0.18 N ATOM 331 CA LEU A 79 -3.438 -0.626 0.637 1.00 0.21 C ATOM 332 C LEU A 79 -4.935 -0.434 0.864 1.00 0.21 C ATOM 333 O LEU A 79 -5.624 -1.365 1.275 1.00 0.25 O ATOM 334 CB LEU A 79 -2.692 -0.689 1.969 1.00 0.32 C ATOM 335 CG LEU A 79 -1.198 -1.009 1.857 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.601 -1.234 3.237 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.960 -2.227 0.971 1.00 0.48 C ATOM 0 H LEU A 79 -2.407 1.161 0.283 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.302 -1.577 0.122 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.807 0.268 2.479 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.164 -1.444 2.598 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.704 -0.155 1.394 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.461 -1.460 3.142 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.728 -0.334 3.839 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.108 -2.069 3.721 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.109 -2.430 0.911 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.470 -3.092 1.396 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.349 -2.032 -0.028 1.00 0.48 H new ATOM 349 N ARG A 80 -5.439 0.772 0.617 1.00 0.23 N ATOM 350 CA ARG A 80 -6.885 1.001 0.626 1.00 0.29 C ATOM 351 C ARG A 80 -7.528 0.131 -0.441 1.00 0.25 C ATOM 352 O ARG A 80 -8.541 -0.529 -0.204 1.00 0.36 O ATOM 353 CB ARG A 80 -7.221 2.469 0.356 1.00 0.40 C ATOM 354 CG ARG A 80 -6.693 3.439 1.401 1.00 0.84 C ATOM 355 CD ARG A 80 -7.429 3.320 2.731 1.00 1.12 C ATOM 356 NE ARG A 80 -7.131 2.072 3.439 1.00 1.84 N ATOM 357 CZ ARG A 80 -7.889 1.576 4.419 1.00 2.49 C ATOM 358 NH1 ARG A 80 -9.020 2.188 4.760 1.00 2.61 N ATOM 359 NH2 ARG A 80 -7.525 0.463 5.044 1.00 3.41 N ATOM 0 H ARG A 80 -4.878 1.598 0.410 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.270 0.744 1.613 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.817 2.748 -0.617 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -8.304 2.575 0.294 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -5.630 3.255 1.559 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -6.787 4.458 1.027 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -7.161 4.165 3.366 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.503 3.383 2.553 1.00 1.12 H new ATOM 0 HE ARG A 80 -6.296 1.553 3.167 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.308 3.036 4.272 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -9.599 1.809 5.509 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -6.665 -0.015 4.775 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -8.106 0.085 5.793 1.00 3.41 H new ATOM 373 N ILE A 81 -6.915 0.134 -1.614 1.00 0.21 N ATOM 374 CA ILE A 81 -7.339 -0.729 -2.710 1.00 0.27 C ATOM 375 C ILE A 81 -7.238 -2.195 -2.289 1.00 0.25 C ATOM 376 O ILE A 81 -8.134 -2.995 -2.556 1.00 0.36 O ATOM 377 CB ILE A 81 -6.482 -0.490 -3.974 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.538 0.987 -4.380 1.00 1.35 C ATOM 379 CG2 ILE A 81 -6.954 -1.376 -5.120 1.00 1.13 C ATOM 380 CD1 ILE A 81 -5.633 1.334 -5.543 1.00 1.83 C ATOM 0 H ILE A 81 -6.116 0.729 -1.834 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.375 -0.487 -2.948 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.449 -0.751 -3.745 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.565 1.244 -4.641 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.264 1.601 -3.522 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.338 -1.192 -6.000 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -6.868 -2.423 -4.829 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -7.994 -1.148 -5.352 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -5.727 2.395 -5.773 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -4.599 1.110 -5.279 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -5.920 0.747 -6.415 1.00 1.83 H new ATOM 392 N HIS A 82 -6.155 -2.525 -1.586 1.00 0.20 N ATOM 393 CA HIS A 82 -5.938 -3.876 -1.067 1.00 0.26 C ATOM 394 C HIS A 82 -6.971 -4.243 -0.001 1.00 0.33 C ATOM 395 O HIS A 82 -7.117 -5.412 0.358 1.00 0.45 O ATOM 396 CB HIS A 82 -4.526 -3.999 -0.483 1.00 0.27 C ATOM 397 CG HIS A 82 -3.478 -4.323 -1.501 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.284 -5.583 -2.028 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.563 -3.522 -2.104 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.279 -5.505 -2.907 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.819 -4.284 -2.994 1.00 0.35 N ATOM 0 H HIS A 82 -5.407 -1.868 -1.361 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.050 -4.570 -1.900 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.264 -3.063 0.010 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.526 -4.774 0.284 1.00 0.27 H new ATOM 0 HD1 HIS A 82 -3.812 -6.423 -1.790 1.00 0.31 H new ATOM 0 HD2 HIS A 82 -2.435 -2.465 -1.921 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.897 -6.342 -3.472 1.00 0.33 H new ATOM 409 N SER A 83 -7.674 -3.246 0.513 1.00 0.37 N ATOM 410 CA SER A 83 -8.693 -3.474 1.524 1.00 0.51 C ATOM 411 C SER A 83 -10.089 -3.432 0.905 1.00 0.53 C ATOM 412 O SER A 83 -11.093 -3.610 1.598 1.00 0.71 O ATOM 413 CB SER A 83 -8.574 -2.435 2.644 1.00 0.68 C ATOM 414 OG SER A 83 -9.511 -2.690 3.675 1.00 1.21 O ATOM 0 H SER A 83 -7.557 -2.269 0.245 1.00 0.37 H new ATOM 0 HA SER A 83 -8.538 -4.466 1.949 1.00 0.51 H new ATOM 0 HB2 SER A 83 -7.564 -2.451 3.054 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.738 -1.437 2.238 1.00 0.68 H new ATOM 0 HG SER A 83 -10.313 -3.104 3.293 1.00 1.21 H new ATOM 420 N GLY A 84 -10.146 -3.200 -0.400 1.00 0.61 N ATOM 421 CA GLY A 84 -11.419 -3.157 -1.094 1.00 0.81 C ATOM 422 C GLY A 84 -12.177 -1.870 -0.844 1.00 1.01 C ATOM 423 O GLY A 84 -13.407 -1.840 -0.930 1.00 1.25 O ATOM 0 H GLY A 84 -9.331 -3.040 -0.992 1.00 0.61 H new ATOM 0 HA2 GLY A 84 -11.249 -3.272 -2.165 1.00 0.81 H new ATOM 0 HA3 GLY A 84 -12.030 -4.002 -0.776 1.00 0.81 H new ATOM 427 N GLU A 85 -11.448 -0.805 -0.538 1.00 1.10 N ATOM 428 CA GLU A 85 -12.060 0.494 -0.306 1.00 1.45 C ATOM 429 C GLU A 85 -12.516 1.111 -1.622 1.00 1.94 C ATOM 430 O GLU A 85 -11.729 1.728 -2.344 1.00 2.02 O ATOM 431 CB GLU A 85 -11.086 1.427 0.410 1.00 1.69 C ATOM 432 CG GLU A 85 -10.761 0.990 1.828 1.00 2.12 C ATOM 433 CD GLU A 85 -11.972 1.029 2.737 1.00 2.55 C ATOM 434 OE1 GLU A 85 -12.239 2.090 3.342 1.00 2.80 O ATOM 435 OE2 GLU A 85 -12.673 -0.002 2.843 1.00 3.18 O ATOM 0 H GLU A 85 -10.432 -0.816 -0.445 1.00 1.10 H new ATOM 0 HA GLU A 85 -12.933 0.353 0.331 1.00 1.45 H new ATOM 0 HB2 GLU A 85 -10.162 1.485 -0.165 1.00 1.69 H new ATOM 0 HB3 GLU A 85 -11.509 2.431 0.436 1.00 1.69 H new ATOM 0 HG2 GLU A 85 -10.357 -0.022 1.810 1.00 2.12 H new ATOM 0 HG3 GLU A 85 -9.984 1.637 2.235 1.00 2.12 H new ATOM 442 N LYS A 86 -13.793 0.919 -1.925 1.00 2.53 N ATOM 443 CA LYS A 86 -14.394 1.435 -3.144 1.00 3.23 C ATOM 444 C LYS A 86 -14.638 2.929 -3.003 1.00 3.64 C ATOM 445 O LYS A 86 -13.891 3.717 -3.612 1.00 4.05 O ATOM 446 CB LYS A 86 -15.713 0.702 -3.424 1.00 3.84 C ATOM 447 CG LYS A 86 -16.349 1.053 -4.758 1.00 4.55 C ATOM 448 CD LYS A 86 -17.697 0.366 -4.926 1.00 5.10 C ATOM 449 CE LYS A 86 -18.307 0.653 -6.289 1.00 5.53 C ATOM 450 NZ LYS A 86 -17.582 -0.041 -7.387 1.00 6.25 N ATOM 0 H LYS A 86 -14.440 0.401 -1.331 1.00 2.53 H new ATOM 0 HA LYS A 86 -13.716 1.267 -3.981 1.00 3.23 H new ATOM 0 HB2 LYS A 86 -15.533 -0.372 -3.392 1.00 3.84 H new ATOM 0 HB3 LYS A 86 -16.419 0.931 -2.626 1.00 3.84 H new ATOM 0 HG2 LYS A 86 -16.478 2.133 -4.829 1.00 4.55 H new ATOM 0 HG3 LYS A 86 -15.684 0.757 -5.569 1.00 4.55 H new ATOM 0 HD2 LYS A 86 -17.576 -0.710 -4.801 1.00 5.10 H new ATOM 0 HD3 LYS A 86 -18.378 0.703 -4.144 1.00 5.10 H new ATOM 0 HE2 LYS A 86 -19.351 0.340 -6.291 1.00 5.53 H new ATOM 0 HE3 LYS A 86 -18.296 1.728 -6.471 1.00 5.53 H new ATOM 0 HZ1 LYS A 86 -18.109 0.072 -8.277 1.00 6.25 H new ATOM 0 HZ2 LYS A 86 -16.633 0.372 -7.492 1.00 6.25 H new ATOM 0 HZ3 LYS A 86 -17.496 -1.053 -7.161 1.00 6.25 H new TER 464 LYS A 86 HETATM 465 ZN ZN A 201 0.146 -4.032 -3.191 1.00 0.38 ZN