USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 203 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 62 CYS SG : rot -146:sc= 0.875 USER MOD Set 1.2: A 65 CYS SG : rot 180:sc= 0.602 USER MOD Set 1.3: A 78 HIS : no HE2:sc= -0.679 K(o=0.29,f=-4.9!) USER MOD Set 1.4: A 82 HIS : no HD1:sc= -0.51 K(o=0.29,f=-4.6!) USER MOD Single : A 61 LYS NZ :NH3+ -156:sc= -0.111 (180deg=-0.672) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.392 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0.3) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.842 1.634 2.342 1.00 0.38 N ATOM 23 CA LEU A 60 6.632 1.054 2.897 1.00 0.29 C ATOM 24 C LEU A 60 6.282 -0.234 2.182 1.00 0.31 C ATOM 25 O LEU A 60 5.980 -0.235 0.993 1.00 0.52 O ATOM 26 CB LEU A 60 5.473 2.045 2.828 1.00 0.29 C ATOM 27 CG LEU A 60 5.617 3.272 3.728 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.419 4.187 3.575 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.778 2.855 5.182 1.00 0.51 C ATOM 0 HA LEU A 60 6.815 0.823 3.946 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.363 2.381 1.797 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.553 1.524 3.094 1.00 0.29 H new ATOM 0 HG LEU A 60 6.511 3.815 3.423 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.539 5.055 4.223 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.342 4.516 2.539 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.513 3.649 3.853 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.879 3.743 5.806 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.902 2.288 5.497 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.668 2.235 5.286 1.00 0.51 H new ATOM 41 N LYS A 61 6.317 -1.323 2.923 1.00 0.26 N ATOM 42 CA LYS A 61 6.195 -2.651 2.351 1.00 0.29 C ATOM 43 C LYS A 61 4.735 -3.018 2.111 1.00 0.27 C ATOM 44 O LYS A 61 3.899 -2.899 3.009 1.00 0.38 O ATOM 45 CB LYS A 61 6.836 -3.665 3.302 1.00 0.46 C ATOM 46 CG LYS A 61 7.049 -5.044 2.703 1.00 0.83 C ATOM 47 CD LYS A 61 8.141 -5.030 1.649 1.00 1.03 C ATOM 48 CE LYS A 61 8.563 -6.439 1.268 1.00 1.48 C ATOM 49 NZ LYS A 61 9.077 -7.197 2.440 1.00 1.99 N ATOM 0 H LYS A 61 6.431 -1.314 3.937 1.00 0.26 H new ATOM 0 HA LYS A 61 6.706 -2.665 1.388 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.798 -3.275 3.634 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.208 -3.761 4.188 1.00 0.46 H new ATOM 0 HG2 LYS A 61 7.313 -5.748 3.492 1.00 0.83 H new ATOM 0 HG3 LYS A 61 6.118 -5.397 2.259 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.787 -4.503 0.763 1.00 1.03 H new ATOM 0 HD3 LYS A 61 9.004 -4.479 2.024 1.00 1.03 H new ATOM 0 HE2 LYS A 61 7.714 -6.969 0.836 1.00 1.48 H new ATOM 0 HE3 LYS A 61 9.334 -6.392 0.499 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 9.710 -7.955 2.113 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.602 -6.554 3.066 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 8.279 -7.613 2.961 1.00 1.99 H new ATOM 63 N CYS A 62 4.430 -3.460 0.899 1.00 0.23 N ATOM 64 CA CYS A 62 3.134 -4.007 0.611 1.00 0.24 C ATOM 65 C CYS A 62 3.191 -5.495 0.884 1.00 0.27 C ATOM 66 O CYS A 62 3.802 -6.239 0.127 1.00 0.33 O ATOM 67 CB CYS A 62 2.712 -3.759 -0.844 1.00 0.26 C ATOM 68 SG CYS A 62 1.070 -4.445 -1.177 1.00 0.46 S ATOM 0 H CYS A 62 5.071 -3.446 0.106 1.00 0.23 H new ATOM 0 HA CYS A 62 2.393 -3.517 1.242 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.709 -2.688 -1.047 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.440 -4.209 -1.518 1.00 0.26 H new ATOM 0 HG CYS A 62 1.018 -4.871 -2.404 1.00 0.46 H new ATOM 73 N ARG A 63 2.576 -5.919 1.971 1.00 0.46 N ATOM 74 CA ARG A 63 2.648 -7.312 2.398 1.00 0.55 C ATOM 75 C ARG A 63 1.987 -8.209 1.362 1.00 0.45 C ATOM 76 O ARG A 63 2.427 -9.328 1.111 1.00 0.52 O ATOM 77 CB ARG A 63 1.941 -7.489 3.736 1.00 0.77 C ATOM 78 CG ARG A 63 2.252 -6.404 4.753 1.00 1.41 C ATOM 79 CD ARG A 63 1.290 -6.484 5.921 1.00 1.67 C ATOM 80 NE ARG A 63 -0.087 -6.668 5.457 1.00 2.32 N ATOM 81 CZ ARG A 63 -0.992 -7.400 6.093 1.00 2.91 C ATOM 82 NH1 ARG A 63 -0.703 -7.926 7.276 1.00 3.00 N ATOM 83 NH2 ARG A 63 -2.178 -7.603 5.542 1.00 3.86 N ATOM 0 H ARG A 63 2.018 -5.320 2.580 1.00 0.46 H new ATOM 0 HA ARG A 63 3.697 -7.588 2.504 1.00 0.55 H new ATOM 0 HB2 ARG A 63 0.865 -7.513 3.565 1.00 0.77 H new ATOM 0 HB3 ARG A 63 2.219 -8.456 4.156 1.00 0.77 H new ATOM 0 HG2 ARG A 63 3.276 -6.513 5.109 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.181 -5.424 4.282 1.00 1.41 H new ATOM 0 HD2 ARG A 63 1.571 -7.312 6.572 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.358 -5.573 6.516 1.00 1.67 H new ATOM 0 HE ARG A 63 -0.367 -6.205 4.592 1.00 2.32 H new ATOM 0 HH11 ARG A 63 0.213 -7.767 7.695 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -1.397 -8.489 7.767 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -2.393 -7.197 4.631 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -2.877 -8.165 6.028 1.00 3.86 H new ATOM 97 N GLU A 64 0.925 -7.689 0.771 1.00 0.38 N ATOM 98 CA GLU A 64 0.140 -8.420 -0.203 1.00 0.35 C ATOM 99 C GLU A 64 0.929 -8.655 -1.492 1.00 0.30 C ATOM 100 O GLU A 64 0.793 -9.704 -2.121 1.00 0.40 O ATOM 101 CB GLU A 64 -1.160 -7.663 -0.511 1.00 0.43 C ATOM 102 CG GLU A 64 -2.117 -7.529 0.675 1.00 0.62 C ATOM 103 CD GLU A 64 -1.612 -6.611 1.784 1.00 1.39 C ATOM 104 OE1 GLU A 64 -0.736 -5.762 1.511 1.00 2.18 O ATOM 105 OE2 GLU A 64 -2.092 -6.744 2.934 1.00 1.91 O ATOM 0 H GLU A 64 0.584 -6.746 0.955 1.00 0.38 H new ATOM 0 HA GLU A 64 -0.103 -9.393 0.225 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.907 -6.666 -0.871 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.678 -8.173 -1.323 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -3.074 -7.153 0.315 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.301 -8.519 1.093 1.00 0.62 H new ATOM 112 N CYS A 65 1.753 -7.686 -1.886 1.00 0.22 N ATOM 113 CA CYS A 65 2.523 -7.804 -3.117 1.00 0.23 C ATOM 114 C CYS A 65 3.947 -8.287 -2.852 1.00 0.24 C ATOM 115 O CYS A 65 4.477 -9.132 -3.575 1.00 0.32 O ATOM 116 CB CYS A 65 2.575 -6.454 -3.815 1.00 0.22 C ATOM 117 SG CYS A 65 1.019 -5.914 -4.523 1.00 0.32 S ATOM 0 H CYS A 65 1.902 -6.817 -1.373 1.00 0.22 H new ATOM 0 HA CYS A 65 2.028 -8.541 -3.749 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.913 -5.704 -3.100 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.323 -6.499 -4.607 1.00 0.22 H new ATOM 0 HG CYS A 65 1.179 -4.754 -5.089 1.00 0.32 H new ATOM 122 N GLY A 66 4.555 -7.748 -1.806 1.00 0.22 N ATOM 123 CA GLY A 66 5.921 -8.106 -1.468 1.00 0.30 C ATOM 124 C GLY A 66 6.900 -7.028 -1.885 1.00 0.30 C ATOM 125 O GLY A 66 8.115 -7.181 -1.753 1.00 0.40 O ATOM 0 H GLY A 66 4.126 -7.065 -1.181 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.999 -8.273 -0.394 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.183 -9.045 -1.956 1.00 0.30 H new ATOM 129 N LYS A 67 6.349 -5.935 -2.384 1.00 0.26 N ATOM 130 CA LYS A 67 7.114 -4.789 -2.818 1.00 0.29 C ATOM 131 C LYS A 67 7.004 -3.688 -1.779 1.00 0.31 C ATOM 132 O LYS A 67 6.388 -3.877 -0.740 1.00 0.65 O ATOM 133 CB LYS A 67 6.606 -4.304 -4.164 1.00 0.42 C ATOM 134 CG LYS A 67 5.106 -4.169 -4.209 1.00 0.58 C ATOM 135 CD LYS A 67 4.639 -3.825 -5.598 1.00 0.70 C ATOM 136 CE LYS A 67 4.860 -2.353 -5.913 1.00 0.89 C ATOM 137 NZ LYS A 67 4.456 -2.011 -7.303 1.00 1.28 N ATOM 0 H LYS A 67 5.342 -5.822 -2.499 1.00 0.26 H new ATOM 0 HA LYS A 67 8.161 -5.070 -2.928 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.060 -3.340 -4.392 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.927 -4.999 -4.940 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.643 -5.101 -3.886 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.785 -3.395 -3.511 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.173 -4.438 -6.324 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.580 -4.064 -5.696 1.00 0.70 H new ATOM 0 HE2 LYS A 67 4.292 -1.743 -5.211 1.00 0.89 H new ATOM 0 HE3 LYS A 67 5.912 -2.106 -5.771 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.624 -0.999 -7.474 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 5.016 -2.573 -7.975 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.446 -2.221 -7.433 1.00 1.28 H new ATOM 151 N GLN A 68 7.585 -2.555 -2.068 1.00 0.34 N ATOM 152 CA GLN A 68 7.665 -1.461 -1.106 1.00 0.33 C ATOM 153 C GLN A 68 7.641 -0.105 -1.807 1.00 0.35 C ATOM 154 O GLN A 68 8.060 0.017 -2.958 1.00 0.45 O ATOM 155 CB GLN A 68 8.924 -1.603 -0.247 1.00 0.48 C ATOM 156 CG GLN A 68 10.214 -1.696 -1.046 1.00 1.24 C ATOM 157 CD GLN A 68 11.397 -2.069 -0.174 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.707 -3.247 0.001 1.00 1.77 O ATOM 159 NE2 GLN A 68 12.065 -1.072 0.380 1.00 1.50 N ATOM 0 H GLN A 68 8.018 -2.353 -2.969 1.00 0.34 H new ATOM 0 HA GLN A 68 6.790 -1.514 -0.458 1.00 0.33 H new ATOM 0 HB2 GLN A 68 8.988 -0.750 0.428 1.00 0.48 H new ATOM 0 HB3 GLN A 68 8.829 -2.494 0.374 1.00 0.48 H new ATOM 0 HG2 GLN A 68 10.098 -2.438 -1.836 1.00 1.24 H new ATOM 0 HG3 GLN A 68 10.409 -0.740 -1.532 1.00 1.24 H new ATOM 0 HE21 GLN A 68 11.777 -0.108 0.211 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.869 -1.266 0.977 1.00 1.50 H new ATOM 168 N PHE A 69 7.139 0.907 -1.108 1.00 0.33 N ATOM 169 CA PHE A 69 6.990 2.242 -1.682 1.00 0.39 C ATOM 170 C PHE A 69 7.846 3.246 -0.921 1.00 0.49 C ATOM 171 O PHE A 69 8.488 2.894 0.058 1.00 0.87 O ATOM 172 CB PHE A 69 5.518 2.665 -1.651 1.00 0.41 C ATOM 173 CG PHE A 69 4.647 1.892 -2.602 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.229 0.605 -2.298 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.243 2.455 -3.800 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.427 -0.103 -3.171 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.442 1.751 -4.677 1.00 0.59 C ATOM 178 CZ PHE A 69 3.033 0.472 -4.362 1.00 0.55 C ATOM 0 H PHE A 69 6.827 0.829 -0.140 1.00 0.33 H new ATOM 0 HA PHE A 69 7.327 2.218 -2.718 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.135 2.541 -0.638 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.449 3.726 -1.890 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.535 0.151 -1.367 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.558 3.457 -4.052 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.109 -1.105 -2.922 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.136 2.202 -5.609 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.405 -0.079 -5.047 1.00 0.55 H new ATOM 188 N THR A 70 7.866 4.486 -1.386 1.00 0.41 N ATOM 189 CA THR A 70 8.684 5.524 -0.774 1.00 0.50 C ATOM 190 C THR A 70 7.824 6.600 -0.116 1.00 0.38 C ATOM 191 O THR A 70 8.288 7.333 0.761 1.00 0.51 O ATOM 192 CB THR A 70 9.589 6.185 -1.829 1.00 0.73 C ATOM 193 OG1 THR A 70 8.784 6.742 -2.878 1.00 1.77 O ATOM 194 CG2 THR A 70 10.548 5.170 -2.420 1.00 1.10 C ATOM 0 H THR A 70 7.322 4.800 -2.190 1.00 0.41 H new ATOM 0 HA THR A 70 9.294 5.045 -0.008 1.00 0.50 H new ATOM 0 HB THR A 70 10.163 6.975 -1.345 1.00 0.73 H new ATOM 0 HG1 THR A 70 9.364 7.163 -3.547 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.179 5.656 -3.164 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.173 4.756 -1.629 1.00 1.10 H new ATOM 0 HG23 THR A 70 9.982 4.367 -2.893 1.00 1.10 H new ATOM 202 N THR A 71 6.574 6.691 -0.547 1.00 0.35 N ATOM 203 CA THR A 71 5.668 7.728 -0.085 1.00 0.26 C ATOM 204 C THR A 71 4.537 7.144 0.759 1.00 0.20 C ATOM 205 O THR A 71 3.922 6.136 0.401 1.00 0.21 O ATOM 206 CB THR A 71 5.086 8.491 -1.290 1.00 0.36 C ATOM 207 OG1 THR A 71 4.808 7.567 -2.349 1.00 0.90 O ATOM 208 CG2 THR A 71 6.051 9.562 -1.783 1.00 0.85 C ATOM 0 H THR A 71 6.162 6.049 -1.225 1.00 0.35 H new ATOM 0 HA THR A 71 6.234 8.416 0.542 1.00 0.26 H new ATOM 0 HB THR A 71 4.166 8.983 -0.974 1.00 0.36 H new ATOM 0 HG1 THR A 71 4.436 8.051 -3.116 1.00 0.90 H new ATOM 0 HG21 THR A 71 5.612 10.083 -2.634 1.00 0.85 H new ATOM 0 HG22 THR A 71 6.244 10.275 -0.981 1.00 0.85 H new ATOM 0 HG23 THR A 71 6.988 9.095 -2.087 1.00 0.85 H new ATOM 216 N SER A 72 4.282 7.801 1.887 1.00 0.22 N ATOM 217 CA SER A 72 3.301 7.342 2.861 1.00 0.29 C ATOM 218 C SER A 72 1.887 7.343 2.288 1.00 0.27 C ATOM 219 O SER A 72 1.147 6.371 2.446 1.00 0.31 O ATOM 220 CB SER A 72 3.353 8.231 4.101 1.00 0.40 C ATOM 221 OG SER A 72 4.664 8.285 4.639 1.00 1.42 O ATOM 0 H SER A 72 4.751 8.668 2.150 1.00 0.22 H new ATOM 0 HA SER A 72 3.552 6.315 3.126 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.021 9.237 3.845 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.663 7.850 4.854 1.00 0.40 H new ATOM 0 HG SER A 72 4.669 8.862 5.431 1.00 1.42 H new ATOM 227 N GLY A 73 1.515 8.429 1.622 1.00 0.27 N ATOM 228 CA GLY A 73 0.169 8.543 1.097 1.00 0.32 C ATOM 229 C GLY A 73 -0.087 7.582 -0.042 1.00 0.28 C ATOM 230 O GLY A 73 -1.184 7.038 -0.167 1.00 0.32 O ATOM 0 H GLY A 73 2.119 9.230 1.437 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.547 8.354 1.896 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.001 9.564 0.753 1.00 0.32 H new ATOM 234 N ASN A 74 0.937 7.347 -0.850 1.00 0.25 N ATOM 235 CA ASN A 74 0.803 6.501 -2.024 1.00 0.26 C ATOM 236 C ASN A 74 0.579 5.050 -1.619 1.00 0.21 C ATOM 237 O ASN A 74 -0.274 4.368 -2.181 1.00 0.24 O ATOM 238 CB ASN A 74 2.043 6.619 -2.915 1.00 0.33 C ATOM 239 CG ASN A 74 1.838 5.996 -4.282 1.00 0.89 C ATOM 240 OD1 ASN A 74 2.155 4.828 -4.505 1.00 1.81 O ATOM 241 ND2 ASN A 74 1.299 6.773 -5.208 1.00 1.45 N ATOM 0 H ASN A 74 1.871 7.732 -0.712 1.00 0.25 H new ATOM 0 HA ASN A 74 -0.065 6.839 -2.590 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.302 7.671 -3.034 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.887 6.137 -2.423 1.00 0.33 H new ATOM 0 HD21 ASN A 74 1.133 6.408 -6.146 1.00 1.45 H new ATOM 0 HD22 ASN A 74 1.050 7.736 -4.984 1.00 1.45 H new ATOM 248 N LEU A 75 1.327 4.590 -0.619 1.00 0.18 N ATOM 249 CA LEU A 75 1.214 3.211 -0.152 1.00 0.18 C ATOM 250 C LEU A 75 -0.086 3.004 0.617 1.00 0.16 C ATOM 251 O LEU A 75 -0.751 1.988 0.456 1.00 0.19 O ATOM 252 CB LEU A 75 2.417 2.848 0.729 1.00 0.22 C ATOM 253 CG LEU A 75 2.543 1.381 1.172 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.925 1.189 2.548 1.00 0.38 C ATOM 255 CD2 LEU A 75 1.896 0.442 0.170 1.00 0.36 C ATOM 0 H LEU A 75 2.016 5.150 -0.118 1.00 0.18 H new ATOM 0 HA LEU A 75 1.204 2.555 -1.022 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.325 3.118 0.190 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.381 3.470 1.624 1.00 0.22 H new ATOM 0 HG LEU A 75 3.604 1.138 1.222 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.022 0.146 2.848 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.440 1.823 3.270 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.870 1.460 2.514 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.003 -0.587 0.514 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.838 0.685 0.075 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.382 0.553 -0.799 1.00 0.36 H new ATOM 267 N LYS A 76 -0.456 3.964 1.450 1.00 0.16 N ATOM 268 CA LYS A 76 -1.658 3.815 2.251 1.00 0.21 C ATOM 269 C LYS A 76 -2.902 3.853 1.371 1.00 0.18 C ATOM 270 O LYS A 76 -3.821 3.056 1.561 1.00 0.19 O ATOM 271 CB LYS A 76 -1.720 4.869 3.359 1.00 0.32 C ATOM 272 CG LYS A 76 -2.888 4.676 4.317 1.00 1.06 C ATOM 273 CD LYS A 76 -3.080 3.208 4.707 1.00 0.95 C ATOM 274 CE LYS A 76 -1.823 2.588 5.301 1.00 1.26 C ATOM 275 NZ LYS A 76 -1.485 3.157 6.633 1.00 1.93 N ATOM 0 H LYS A 76 0.049 4.839 1.587 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.623 2.839 2.735 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -0.789 4.845 3.925 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -1.792 5.858 2.905 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -2.721 5.270 5.216 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -3.801 5.049 3.854 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -3.894 3.132 5.428 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -3.380 2.639 3.827 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -1.961 1.511 5.394 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -0.987 2.745 4.619 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -0.622 2.703 6.996 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -1.326 4.181 6.543 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -2.270 2.985 7.293 1.00 1.93 H new ATOM 289 N ARG A 77 -2.927 4.756 0.397 1.00 0.19 N ATOM 290 CA ARG A 77 -4.005 4.755 -0.590 1.00 0.22 C ATOM 291 C ARG A 77 -3.986 3.447 -1.374 1.00 0.19 C ATOM 292 O ARG A 77 -5.031 2.889 -1.710 1.00 0.23 O ATOM 293 CB ARG A 77 -3.883 5.947 -1.545 1.00 0.30 C ATOM 294 CG ARG A 77 -4.829 7.090 -1.215 1.00 1.10 C ATOM 295 CD ARG A 77 -4.513 7.725 0.131 1.00 1.76 C ATOM 296 NE ARG A 77 -5.613 8.566 0.598 1.00 2.34 N ATOM 297 CZ ARG A 77 -5.680 9.883 0.419 1.00 3.09 C ATOM 298 NH1 ARG A 77 -4.686 10.533 -0.176 1.00 3.40 N ATOM 299 NH2 ARG A 77 -6.743 10.551 0.836 1.00 3.92 N ATOM 0 H ARG A 77 -2.227 5.487 0.269 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.954 4.845 -0.061 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -2.858 6.317 -1.522 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -4.077 5.608 -2.563 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.767 7.848 -1.996 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.855 6.721 -1.209 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -4.314 6.944 0.865 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -3.606 8.324 0.048 1.00 1.76 H new ATOM 0 HE ARG A 77 -6.381 8.113 1.094 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -3.864 10.023 -0.499 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -4.745 11.543 -0.310 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -7.509 10.057 1.294 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -6.797 11.560 0.700 1.00 3.92 H new ATOM 313 N HIS A 78 -2.781 2.957 -1.633 1.00 0.17 N ATOM 314 CA HIS A 78 -2.585 1.691 -2.320 1.00 0.21 C ATOM 315 C HIS A 78 -3.154 0.530 -1.504 1.00 0.17 C ATOM 316 O HIS A 78 -3.883 -0.312 -2.032 1.00 0.20 O ATOM 317 CB HIS A 78 -1.089 1.481 -2.587 1.00 0.26 C ATOM 318 CG HIS A 78 -0.753 0.159 -3.196 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.914 -0.134 -4.526 1.00 0.45 N ATOM 320 CD2 HIS A 78 -0.257 -0.963 -2.617 1.00 0.25 C ATOM 321 CE1 HIS A 78 -0.526 -1.393 -4.718 1.00 0.49 C ATOM 322 NE2 HIS A 78 -0.115 -1.952 -3.587 1.00 0.35 N ATOM 0 H HIS A 78 -1.914 3.427 -1.372 1.00 0.17 H new ATOM 0 HA HIS A 78 -3.119 1.720 -3.270 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.735 2.273 -3.247 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.546 1.583 -1.647 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -1.268 0.501 -5.242 1.00 0.45 H new ATOM 0 HD2 HIS A 78 -0.011 -1.072 -1.571 1.00 0.25 H new ATOM 0 HE1 HIS A 78 -0.544 -1.896 -5.674 1.00 0.49 H new ATOM 330 N LEU A 79 -2.831 0.486 -0.216 1.00 0.18 N ATOM 331 CA LEU A 79 -3.283 -0.601 0.637 1.00 0.21 C ATOM 332 C LEU A 79 -4.765 -0.479 0.949 1.00 0.21 C ATOM 333 O LEU A 79 -5.401 -1.463 1.328 1.00 0.25 O ATOM 334 CB LEU A 79 -2.466 -0.669 1.929 1.00 0.32 C ATOM 335 CG LEU A 79 -0.988 -1.009 1.741 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.340 -1.272 3.087 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.821 -2.211 0.823 1.00 0.48 C ATOM 0 H LEU A 79 -2.261 1.188 0.256 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.128 -1.530 0.088 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.540 0.291 2.439 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -2.914 -1.415 2.586 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.494 -0.158 1.273 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.713 -1.513 2.943 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.426 -0.383 3.712 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -0.841 -2.109 3.575 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.239 -2.434 0.704 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.327 -3.073 1.257 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.256 -1.988 -0.151 1.00 0.48 H new ATOM 349 N ARG A 80 -5.326 0.715 0.783 1.00 0.23 N ATOM 350 CA ARG A 80 -6.769 0.873 0.891 1.00 0.29 C ATOM 351 C ARG A 80 -7.442 0.098 -0.231 1.00 0.25 C ATOM 352 O ARG A 80 -8.479 -0.527 -0.034 1.00 0.36 O ATOM 353 CB ARG A 80 -7.203 2.341 0.829 1.00 0.40 C ATOM 354 CG ARG A 80 -8.717 2.489 0.897 1.00 0.84 C ATOM 355 CD ARG A 80 -9.189 3.917 0.715 1.00 1.12 C ATOM 356 NE ARG A 80 -10.650 3.980 0.705 1.00 1.84 N ATOM 357 CZ ARG A 80 -11.355 5.030 0.294 1.00 2.49 C ATOM 358 NH1 ARG A 80 -10.743 6.124 -0.131 1.00 2.61 N ATOM 359 NH2 ARG A 80 -12.679 4.977 0.305 1.00 3.41 N ATOM 0 H ARG A 80 -4.813 1.572 0.577 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.072 0.485 1.864 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.747 2.889 1.653 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.835 2.790 -0.094 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -9.171 1.863 0.129 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -9.068 2.118 1.860 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.798 4.540 1.520 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.796 4.319 -0.219 1.00 1.12 H new ATOM 0 HE ARG A 80 -11.163 3.163 1.036 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.724 6.166 -0.145 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -11.290 6.925 -0.445 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -13.153 4.133 0.628 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -13.224 5.780 -0.009 1.00 3.41 H new ATOM 373 N ILE A 81 -6.830 0.135 -1.408 1.00 0.21 N ATOM 374 CA ILE A 81 -7.317 -0.624 -2.551 1.00 0.27 C ATOM 375 C ILE A 81 -7.177 -2.118 -2.272 1.00 0.25 C ATOM 376 O ILE A 81 -8.028 -2.920 -2.652 1.00 0.36 O ATOM 377 CB ILE A 81 -6.536 -0.271 -3.837 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.536 1.243 -4.059 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.141 -0.982 -5.041 1.00 1.13 C ATOM 380 CD1 ILE A 81 -5.655 1.691 -5.206 1.00 1.83 C ATOM 0 H ILE A 81 -5.992 0.685 -1.596 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.365 -0.366 -2.704 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.506 -0.607 -3.719 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.558 1.574 -4.247 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.205 1.735 -3.145 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.579 -0.722 -5.938 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -7.099 -2.060 -4.886 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.179 -0.673 -5.162 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -5.706 2.776 -5.302 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -4.625 1.392 -5.012 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -5.999 1.228 -6.131 1.00 1.83 H new ATOM 392 N HIS A 82 -6.090 -2.473 -1.597 1.00 0.20 N ATOM 393 CA HIS A 82 -5.822 -3.857 -1.215 1.00 0.26 C ATOM 394 C HIS A 82 -6.823 -4.359 -0.174 1.00 0.33 C ATOM 395 O HIS A 82 -7.186 -5.534 -0.166 1.00 0.45 O ATOM 396 CB HIS A 82 -4.392 -3.986 -0.671 1.00 0.27 C ATOM 397 CG HIS A 82 -3.367 -4.294 -1.721 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.221 -5.529 -2.319 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.412 -3.503 -2.269 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.197 -5.446 -3.183 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.684 -4.245 -3.197 1.00 0.35 N ATOM 0 H HIS A 82 -5.371 -1.813 -1.299 1.00 0.20 H new ATOM 0 HA HIS A 82 -5.929 -4.474 -2.107 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.118 -3.056 -0.172 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.371 -4.771 0.085 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.243 -2.465 -2.025 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.843 -6.267 -3.789 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -0.908 -3.917 -3.771 1.00 0.35 H new ATOM 409 N SER A 83 -7.263 -3.468 0.698 1.00 0.37 N ATOM 410 CA SER A 83 -8.176 -3.841 1.765 1.00 0.51 C ATOM 411 C SER A 83 -9.633 -3.681 1.338 1.00 0.53 C ATOM 412 O SER A 83 -10.418 -4.631 1.397 1.00 0.71 O ATOM 413 CB SER A 83 -7.893 -2.994 3.011 1.00 0.68 C ATOM 414 OG SER A 83 -8.843 -3.232 4.035 1.00 1.21 O ATOM 0 H SER A 83 -7.003 -2.482 0.688 1.00 0.37 H new ATOM 0 HA SER A 83 -8.013 -4.894 1.997 1.00 0.51 H new ATOM 0 HB2 SER A 83 -6.893 -3.218 3.383 1.00 0.68 H new ATOM 0 HB3 SER A 83 -7.904 -1.938 2.743 1.00 0.68 H new ATOM 0 HG SER A 83 -8.630 -2.677 4.814 1.00 1.21 H new