USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 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 70 THR OG1 : rot 180:sc= 0.00716 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 62 CYS SG : rot -153:sc= 0.626 USER MOD Set 2.2: A 65 CYS SG : rot 180:sc= 0.633 USER MOD Set 2.3: A 78 HIS : no HD1:sc= 0.0355 K(o=0.57,f=-1.3) USER MOD Set 2.4: A 82 HIS : no HD1:sc= -0.725 K(o=0.57,f=-0.32) USER MOD Single : A 61 LYS NZ :NH3+ 156:sc= -0.146 (180deg=-0.717) 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 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.575 F(o=-1.7,f=-0.58) USER MOD Single : A 76 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0458) USER MOD Single : A 83 SER OG : rot 77:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.892 1.560 2.235 1.00 0.38 N ATOM 23 CA LEU A 60 6.846 0.876 2.982 1.00 0.29 C ATOM 24 C LEU A 60 6.387 -0.362 2.244 1.00 0.31 C ATOM 25 O LEU A 60 6.047 -0.298 1.068 1.00 0.52 O ATOM 26 CB LEU A 60 5.658 1.810 3.231 1.00 0.29 C ATOM 27 CG LEU A 60 5.963 3.048 4.078 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.727 3.927 4.201 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.470 2.641 5.456 1.00 0.51 C ATOM 0 HA LEU A 60 7.260 0.576 3.945 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.266 2.137 2.268 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.867 1.242 3.720 1.00 0.29 H new ATOM 0 HG LEU A 60 6.745 3.622 3.581 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.962 4.802 4.806 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.408 4.247 3.209 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.925 3.362 4.676 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.682 3.534 6.044 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.710 2.045 5.962 1.00 0.51 H new ATOM 0 HD23 LEU A 60 7.381 2.052 5.349 1.00 0.51 H new ATOM 41 N LYS A 61 6.362 -1.482 2.942 1.00 0.26 N ATOM 42 CA LYS A 61 6.100 -2.760 2.313 1.00 0.29 C ATOM 43 C LYS A 61 4.607 -2.993 2.115 1.00 0.27 C ATOM 44 O LYS A 61 3.814 -2.841 3.045 1.00 0.38 O ATOM 45 CB LYS A 61 6.675 -3.889 3.168 1.00 0.46 C ATOM 46 CG LYS A 61 6.572 -5.257 2.516 1.00 0.83 C ATOM 47 CD LYS A 61 7.685 -5.486 1.509 1.00 1.03 C ATOM 48 CE LYS A 61 9.003 -5.784 2.204 1.00 1.48 C ATOM 49 NZ LYS A 61 8.915 -7.028 3.012 1.00 1.99 N ATOM 0 H LYS A 61 6.521 -1.531 3.948 1.00 0.26 H new ATOM 0 HA LYS A 61 6.579 -2.750 1.334 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.722 -3.675 3.381 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.153 -3.911 4.125 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.612 -6.030 3.284 1.00 0.83 H new ATOM 0 HG3 LYS A 61 5.607 -5.351 2.019 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.421 -6.316 0.854 1.00 1.03 H new ATOM 0 HD3 LYS A 61 7.795 -4.604 0.878 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.794 -5.885 1.461 1.00 1.48 H new ATOM 0 HE3 LYS A 61 9.275 -4.948 2.848 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 9.866 -7.430 3.136 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 8.508 -6.809 3.944 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 8.309 -7.717 2.523 1.00 1.99 H new ATOM 63 N CYS A 62 4.231 -3.363 0.898 1.00 0.23 N ATOM 64 CA CYS A 62 2.889 -3.823 0.640 1.00 0.24 C ATOM 65 C CYS A 62 2.797 -5.296 1.017 1.00 0.27 C ATOM 66 O CYS A 62 3.608 -6.107 0.575 1.00 0.33 O ATOM 67 CB CYS A 62 2.491 -3.635 -0.828 1.00 0.26 C ATOM 68 SG CYS A 62 0.914 -4.445 -1.181 1.00 0.46 S ATOM 0 H CYS A 62 4.841 -3.351 0.081 1.00 0.23 H new ATOM 0 HA CYS A 62 2.199 -3.230 1.240 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.416 -2.571 -1.055 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.267 -4.045 -1.474 1.00 0.26 H new ATOM 0 HG CYS A 62 0.863 -4.766 -2.440 1.00 0.46 H new ATOM 73 N ARG A 63 1.798 -5.631 1.821 1.00 0.46 N ATOM 74 CA ARG A 63 1.678 -6.966 2.400 1.00 0.55 C ATOM 75 C ARG A 63 1.296 -8.008 1.356 1.00 0.45 C ATOM 76 O ARG A 63 1.804 -9.125 1.372 1.00 0.52 O ATOM 77 CB ARG A 63 0.647 -6.950 3.534 1.00 0.77 C ATOM 78 CG ARG A 63 1.046 -6.070 4.712 1.00 1.41 C ATOM 79 CD ARG A 63 2.026 -6.773 5.642 1.00 1.67 C ATOM 80 NE ARG A 63 3.196 -7.304 4.937 1.00 2.32 N ATOM 81 CZ ARG A 63 3.688 -8.530 5.136 1.00 2.91 C ATOM 82 NH1 ARG A 63 3.156 -9.319 6.062 1.00 3.00 N ATOM 83 NH2 ARG A 63 4.720 -8.959 4.416 1.00 3.86 N ATOM 0 H ARG A 63 1.051 -4.991 2.091 1.00 0.46 H new ATOM 0 HA ARG A 63 2.654 -7.246 2.797 1.00 0.55 H new ATOM 0 HB2 ARG A 63 -0.308 -6.603 3.140 1.00 0.77 H new ATOM 0 HB3 ARG A 63 0.494 -7.969 3.889 1.00 0.77 H new ATOM 0 HG2 ARG A 63 1.495 -5.149 4.341 1.00 1.41 H new ATOM 0 HG3 ARG A 63 0.154 -5.787 5.272 1.00 1.41 H new ATOM 0 HD2 ARG A 63 2.357 -6.074 6.410 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.514 -7.589 6.153 1.00 1.67 H new ATOM 0 HE ARG A 63 3.661 -6.704 4.256 1.00 2.32 H new ATOM 0 HH11 ARG A 63 2.370 -8.989 6.623 1.00 3.00 H new ATOM 0 HH12 ARG A 63 3.533 -10.255 6.213 1.00 3.00 H new ATOM 0 HH21 ARG A 63 5.137 -8.352 3.711 1.00 3.86 H new ATOM 0 HH22 ARG A 63 5.095 -9.895 4.569 1.00 3.86 H new ATOM 97 N GLU A 64 0.416 -7.638 0.437 1.00 0.38 N ATOM 98 CA GLU A 64 -0.101 -8.596 -0.536 1.00 0.35 C ATOM 99 C GLU A 64 0.745 -8.641 -1.805 1.00 0.30 C ATOM 100 O GLU A 64 0.581 -9.534 -2.633 1.00 0.40 O ATOM 101 CB GLU A 64 -1.553 -8.272 -0.887 1.00 0.43 C ATOM 102 CG GLU A 64 -2.483 -8.310 0.313 1.00 0.62 C ATOM 103 CD GLU A 64 -2.479 -9.655 1.014 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.655 -9.850 1.934 1.00 2.18 O ATOM 105 OE2 GLU A 64 -3.303 -10.520 0.651 1.00 1.91 O ATOM 0 H GLU A 64 0.047 -6.692 0.343 1.00 0.38 H new ATOM 0 HA GLU A 64 -0.052 -9.581 -0.072 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.598 -7.282 -1.342 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.906 -8.982 -1.635 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -2.188 -7.535 1.021 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -3.497 -8.077 -0.011 1.00 0.62 H new ATOM 112 N CYS A 65 1.639 -7.676 -1.970 1.00 0.22 N ATOM 113 CA CYS A 65 2.504 -7.657 -3.143 1.00 0.23 C ATOM 114 C CYS A 65 3.951 -7.977 -2.782 1.00 0.24 C ATOM 115 O CYS A 65 4.625 -8.724 -3.490 1.00 0.32 O ATOM 116 CB CYS A 65 2.450 -6.293 -3.817 1.00 0.22 C ATOM 117 SG CYS A 65 0.864 -5.856 -4.522 1.00 0.32 S ATOM 0 H CYS A 65 1.784 -6.906 -1.317 1.00 0.22 H new ATOM 0 HA CYS A 65 2.139 -8.425 -3.826 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.727 -5.533 -3.087 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.201 -6.265 -4.606 1.00 0.22 H new ATOM 0 HG CYS A 65 0.940 -4.677 -5.064 1.00 0.32 H new ATOM 122 N GLY A 66 4.424 -7.420 -1.675 1.00 0.22 N ATOM 123 CA GLY A 66 5.807 -7.616 -1.285 1.00 0.30 C ATOM 124 C GLY A 66 6.685 -6.469 -1.740 1.00 0.30 C ATOM 125 O GLY A 66 7.892 -6.467 -1.508 1.00 0.40 O ATOM 0 H GLY A 66 3.877 -6.837 -1.041 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.869 -7.714 -0.201 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.177 -8.549 -1.711 1.00 0.30 H new ATOM 129 N LYS A 67 6.059 -5.488 -2.378 1.00 0.26 N ATOM 130 CA LYS A 67 6.741 -4.316 -2.872 1.00 0.29 C ATOM 131 C LYS A 67 6.792 -3.248 -1.794 1.00 0.31 C ATOM 132 O LYS A 67 6.316 -3.452 -0.684 1.00 0.65 O ATOM 133 CB LYS A 67 6.042 -3.791 -4.117 1.00 0.42 C ATOM 134 CG LYS A 67 4.573 -3.492 -3.911 1.00 0.58 C ATOM 135 CD LYS A 67 3.896 -3.271 -5.241 1.00 0.70 C ATOM 136 CE LYS A 67 4.257 -1.927 -5.846 1.00 0.89 C ATOM 137 NZ LYS A 67 3.732 -1.785 -7.231 1.00 1.28 N ATOM 0 H LYS A 67 5.056 -5.491 -2.565 1.00 0.26 H new ATOM 0 HA LYS A 67 7.763 -4.585 -3.138 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.545 -2.883 -4.449 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.146 -4.524 -4.917 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.096 -4.319 -3.385 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.459 -2.607 -3.285 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.181 -4.067 -5.929 1.00 0.70 H new ATOM 0 HD3 LYS A 67 2.815 -3.332 -5.112 1.00 0.70 H new ATOM 0 HE2 LYS A 67 3.856 -1.128 -5.222 1.00 0.89 H new ATOM 0 HE3 LYS A 67 5.341 -1.812 -5.855 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 3.999 -0.854 -7.610 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.134 -2.532 -7.833 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 2.696 -1.870 -7.220 1.00 1.28 H new ATOM 151 N GLN A 68 7.349 -2.115 -2.142 1.00 0.34 N ATOM 152 CA GLN A 68 7.651 -1.058 -1.175 1.00 0.33 C ATOM 153 C GLN A 68 7.466 0.327 -1.788 1.00 0.35 C ATOM 154 O GLN A 68 7.757 0.539 -2.965 1.00 0.45 O ATOM 155 CB GLN A 68 9.084 -1.203 -0.657 1.00 0.48 C ATOM 156 CG GLN A 68 9.311 -2.451 0.180 1.00 1.24 C ATOM 157 CD GLN A 68 10.743 -2.586 0.652 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.580 -3.177 -0.029 1.00 1.77 O ATOM 159 NE2 GLN A 68 11.035 -2.046 1.825 1.00 1.50 N ATOM 0 H GLN A 68 7.611 -1.887 -3.101 1.00 0.34 H new ATOM 0 HA GLN A 68 6.953 -1.162 -0.345 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.767 -1.217 -1.506 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.335 -0.326 -0.060 1.00 0.48 H new ATOM 0 HG2 GLN A 68 8.648 -2.429 1.045 1.00 1.24 H new ATOM 0 HG3 GLN A 68 9.041 -3.330 -0.405 1.00 1.24 H new ATOM 0 HE21 GLN A 68 10.312 -1.564 2.359 1.00 1.50 H new ATOM 0 HE22 GLN A 68 11.983 -2.112 2.195 1.00 1.50 H new ATOM 168 N PHE A 69 6.986 1.268 -0.978 1.00 0.33 N ATOM 169 CA PHE A 69 6.739 2.630 -1.448 1.00 0.39 C ATOM 170 C PHE A 69 7.505 3.653 -0.619 1.00 0.49 C ATOM 171 O PHE A 69 7.528 3.582 0.606 1.00 0.87 O ATOM 172 CB PHE A 69 5.244 2.952 -1.404 1.00 0.41 C ATOM 173 CG PHE A 69 4.462 2.359 -2.540 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.036 1.040 -2.486 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.148 3.113 -3.659 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.317 0.485 -3.525 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.429 2.565 -4.701 1.00 0.59 C ATOM 178 CZ PHE A 69 3.016 1.274 -4.650 1.00 0.55 C ATOM 0 H PHE A 69 6.761 1.113 0.005 1.00 0.33 H new ATOM 0 HA PHE A 69 7.091 2.687 -2.478 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.831 2.589 -0.463 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.115 4.034 -1.412 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.270 0.439 -1.619 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.470 4.142 -3.716 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.989 -0.543 -3.475 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.193 3.169 -5.565 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.457 0.852 -5.472 1.00 0.55 H new ATOM 188 N THR A 70 8.117 4.612 -1.293 1.00 0.41 N ATOM 189 CA THR A 70 8.910 5.636 -0.630 1.00 0.50 C ATOM 190 C THR A 70 8.034 6.778 -0.121 1.00 0.38 C ATOM 191 O THR A 70 8.517 7.699 0.539 1.00 0.51 O ATOM 192 CB THR A 70 9.971 6.196 -1.590 1.00 0.73 C ATOM 193 OG1 THR A 70 9.352 6.594 -2.821 1.00 1.77 O ATOM 194 CG2 THR A 70 11.039 5.155 -1.867 1.00 1.10 C ATOM 0 H THR A 70 8.080 4.704 -2.308 1.00 0.41 H new ATOM 0 HA THR A 70 9.400 5.169 0.224 1.00 0.50 H new ATOM 0 HB THR A 70 10.440 7.063 -1.124 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.033 6.952 -3.429 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.782 5.569 -2.549 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.522 4.872 -0.932 1.00 1.10 H new ATOM 0 HG23 THR A 70 10.581 4.276 -2.320 1.00 1.10 H new ATOM 202 N THR A 71 6.749 6.708 -0.435 1.00 0.35 N ATOM 203 CA THR A 71 5.802 7.724 -0.026 1.00 0.26 C ATOM 204 C THR A 71 4.662 7.085 0.764 1.00 0.20 C ATOM 205 O THR A 71 4.053 6.107 0.322 1.00 0.21 O ATOM 206 CB THR A 71 5.245 8.464 -1.255 1.00 0.36 C ATOM 207 OG1 THR A 71 6.330 8.940 -2.066 1.00 0.90 O ATOM 208 CG2 THR A 71 4.376 9.638 -0.840 1.00 0.85 C ATOM 0 H THR A 71 6.339 5.948 -0.978 1.00 0.35 H new ATOM 0 HA THR A 71 6.315 8.445 0.610 1.00 0.26 H new ATOM 0 HB THR A 71 4.633 7.764 -1.824 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.972 9.409 -2.848 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.996 10.142 -1.729 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.539 9.278 -0.242 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.968 10.338 -0.251 1.00 0.85 H new ATOM 216 N SER A 72 4.384 7.659 1.929 1.00 0.22 N ATOM 217 CA SER A 72 3.399 7.118 2.854 1.00 0.29 C ATOM 218 C SER A 72 2.004 7.074 2.228 1.00 0.27 C ATOM 219 O SER A 72 1.354 6.027 2.226 1.00 0.31 O ATOM 220 CB SER A 72 3.379 7.949 4.140 1.00 0.40 C ATOM 221 OG SER A 72 2.455 7.422 5.076 1.00 1.42 O ATOM 0 H SER A 72 4.836 8.512 2.258 1.00 0.22 H new ATOM 0 HA SER A 72 3.686 6.094 3.091 1.00 0.29 H new ATOM 0 HB2 SER A 72 4.376 7.967 4.580 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.115 8.980 3.906 1.00 0.40 H new ATOM 0 HG SER A 72 2.463 7.970 5.888 1.00 1.42 H new ATOM 227 N GLY A 73 1.547 8.209 1.702 1.00 0.27 N ATOM 228 CA GLY A 73 0.234 8.267 1.076 1.00 0.32 C ATOM 229 C GLY A 73 0.126 7.352 -0.125 1.00 0.28 C ATOM 230 O GLY A 73 -0.954 6.846 -0.436 1.00 0.32 O ATOM 0 H GLY A 73 2.062 9.090 1.698 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.526 7.993 1.807 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.026 9.292 0.768 1.00 0.32 H new ATOM 234 N ASN A 74 1.251 7.124 -0.792 1.00 0.25 N ATOM 235 CA ASN A 74 1.283 6.238 -1.951 1.00 0.26 C ATOM 236 C ASN A 74 0.994 4.803 -1.538 1.00 0.21 C ATOM 237 O ASN A 74 0.308 4.076 -2.248 1.00 0.24 O ATOM 238 CB ASN A 74 2.634 6.317 -2.678 1.00 0.33 C ATOM 239 CG ASN A 74 2.743 7.523 -3.600 1.00 0.89 C ATOM 240 OD1 ASN A 74 2.094 8.618 -3.239 1.00 1.81 O flip ATOM 241 ND2 ASN A 74 3.415 7.471 -4.631 1.00 1.45 N flip ATOM 0 H ASN A 74 2.151 7.539 -0.552 1.00 0.25 H new ATOM 0 HA ASN A 74 0.506 6.569 -2.640 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.436 6.357 -1.940 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.781 5.407 -3.260 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.903 6.610 -4.879 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.484 8.289 -5.237 1.00 1.45 H new ATOM 248 N LEU A 75 1.503 4.410 -0.379 1.00 0.18 N ATOM 249 CA LEU A 75 1.292 3.060 0.126 1.00 0.18 C ATOM 250 C LEU A 75 -0.080 2.951 0.791 1.00 0.16 C ATOM 251 O LEU A 75 -0.718 1.901 0.749 1.00 0.19 O ATOM 252 CB LEU A 75 2.411 2.696 1.110 1.00 0.22 C ATOM 253 CG LEU A 75 2.550 1.212 1.486 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.704 0.889 2.704 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.172 0.308 0.317 1.00 0.36 C ATOM 0 H LEU A 75 2.065 5.006 0.229 1.00 0.18 H new ATOM 0 HA LEU A 75 1.318 2.356 -0.706 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.358 3.029 0.685 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.255 3.265 2.026 1.00 0.22 H new ATOM 0 HG LEU A 75 3.596 1.025 1.729 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.815 -0.166 2.955 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.031 1.499 3.546 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.657 1.102 2.487 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.281 -0.735 0.614 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.138 0.498 0.030 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.827 0.514 -0.529 1.00 0.36 H new ATOM 267 N LYS A 76 -0.540 4.042 1.391 1.00 0.16 N ATOM 268 CA LYS A 76 -1.848 4.057 2.043 1.00 0.21 C ATOM 269 C LYS A 76 -2.983 3.925 1.035 1.00 0.18 C ATOM 270 O LYS A 76 -3.891 3.123 1.228 1.00 0.19 O ATOM 271 CB LYS A 76 -2.023 5.321 2.882 1.00 0.32 C ATOM 272 CG LYS A 76 -1.358 5.257 4.254 1.00 1.06 C ATOM 273 CD LYS A 76 -2.084 4.299 5.198 1.00 0.95 C ATOM 274 CE LYS A 76 -1.444 2.914 5.239 1.00 1.26 C ATOM 275 NZ LYS A 76 -0.145 2.922 5.960 1.00 1.93 N ATOM 0 H LYS A 76 -0.031 4.925 1.441 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.890 3.191 2.704 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.614 6.169 2.332 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -3.088 5.511 3.015 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -0.322 4.938 4.140 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -1.338 6.254 4.694 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -2.091 4.721 6.203 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -3.124 4.205 4.885 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -2.124 2.215 5.725 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -1.291 2.555 4.221 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 0.165 1.944 6.128 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 0.567 3.417 5.386 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -0.257 3.411 6.871 1.00 1.93 H new ATOM 289 N ARG A 77 -2.930 4.695 -0.047 1.00 0.19 N ATOM 290 CA ARG A 77 -3.939 4.585 -1.102 1.00 0.22 C ATOM 291 C ARG A 77 -3.840 3.198 -1.748 1.00 0.19 C ATOM 292 O ARG A 77 -4.838 2.599 -2.166 1.00 0.23 O ATOM 293 CB ARG A 77 -3.744 5.697 -2.149 1.00 0.30 C ATOM 294 CG ARG A 77 -2.627 5.430 -3.151 1.00 1.10 C ATOM 295 CD ARG A 77 -2.203 6.694 -3.883 1.00 1.76 C ATOM 296 NE ARG A 77 -3.345 7.482 -4.347 1.00 2.34 N ATOM 297 CZ ARG A 77 -3.691 7.622 -5.625 1.00 3.09 C ATOM 298 NH1 ARG A 77 -3.034 6.966 -6.579 1.00 3.40 N ATOM 299 NH2 ARG A 77 -4.703 8.417 -5.949 1.00 3.92 N ATOM 0 H ARG A 77 -2.209 5.396 -0.218 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.933 4.706 -0.672 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -4.678 5.835 -2.693 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -3.535 6.634 -1.632 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -1.768 5.007 -2.631 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -2.960 4.686 -3.875 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -1.589 7.305 -3.221 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -1.581 6.424 -4.736 1.00 1.76 H new ATOM 0 HE ARG A 77 -3.914 7.955 -3.645 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -2.259 6.350 -6.333 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -3.306 7.079 -7.556 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -5.212 8.917 -5.220 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -4.972 8.528 -6.927 1.00 3.92 H new ATOM 313 N HIS A 78 -2.616 2.693 -1.766 1.00 0.17 N ATOM 314 CA HIS A 78 -2.296 1.390 -2.320 1.00 0.21 C ATOM 315 C HIS A 78 -2.961 0.286 -1.504 1.00 0.17 C ATOM 316 O HIS A 78 -3.664 -0.572 -2.045 1.00 0.20 O ATOM 317 CB HIS A 78 -0.774 1.232 -2.307 1.00 0.26 C ATOM 318 CG HIS A 78 -0.257 -0.012 -2.955 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.104 -0.151 -4.312 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.187 -1.170 -2.405 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.417 -1.354 -4.549 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.616 -2.023 -3.420 1.00 0.35 N ATOM 0 H HIS A 78 -1.806 3.186 -1.390 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.669 1.312 -3.341 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.331 2.094 -2.807 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.432 1.253 -1.272 1.00 0.26 H new ATOM 0 HD2 HIS A 78 0.205 -1.395 -1.349 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.648 -1.736 -5.533 1.00 0.49 H new ATOM 0 HE2 HIS A 78 1.001 -2.962 -3.317 1.00 0.35 H new ATOM 330 N LEU A 79 -2.748 0.319 -0.197 1.00 0.18 N ATOM 331 CA LEU A 79 -3.310 -0.689 0.684 1.00 0.21 C ATOM 332 C LEU A 79 -4.792 -0.452 0.919 1.00 0.21 C ATOM 333 O LEU A 79 -5.499 -1.359 1.348 1.00 0.25 O ATOM 334 CB LEU A 79 -2.558 -0.752 2.009 1.00 0.32 C ATOM 335 CG LEU A 79 -1.088 -1.168 1.898 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.540 -1.540 3.264 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.914 -2.324 0.926 1.00 0.48 C ATOM 0 H LEU A 79 -2.191 1.032 0.274 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.196 -1.653 0.187 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.608 0.227 2.485 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.070 -1.454 2.668 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.527 -0.317 1.512 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.505 -1.833 3.169 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.617 -0.683 3.933 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.114 -2.371 3.672 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.140 -2.596 0.869 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.492 -3.181 1.273 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.265 -2.025 -0.062 1.00 0.48 H new ATOM 349 N ARG A 80 -5.262 0.762 0.650 1.00 0.23 N ATOM 350 CA ARG A 80 -6.695 1.036 0.644 1.00 0.29 C ATOM 351 C ARG A 80 -7.383 0.079 -0.317 1.00 0.25 C ATOM 352 O ARG A 80 -8.390 -0.548 0.019 1.00 0.36 O ATOM 353 CB ARG A 80 -6.976 2.485 0.230 1.00 0.40 C ATOM 354 CG ARG A 80 -8.458 2.788 0.065 1.00 0.84 C ATOM 355 CD ARG A 80 -8.697 4.204 -0.431 1.00 1.12 C ATOM 356 NE ARG A 80 -10.120 4.481 -0.627 1.00 1.84 N ATOM 357 CZ ARG A 80 -10.714 5.611 -0.241 1.00 2.49 C ATOM 358 NH1 ARG A 80 -10.011 6.554 0.373 1.00 2.61 N ATOM 359 NH2 ARG A 80 -12.012 5.789 -0.454 1.00 3.41 N ATOM 0 H ARG A 80 -4.675 1.568 0.434 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.084 0.892 1.652 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.556 3.157 0.978 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.463 2.693 -0.709 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -8.897 2.079 -0.637 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.965 2.648 1.019 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.284 4.914 0.286 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -8.165 4.354 -1.371 1.00 1.12 H new ATOM 0 HE ARG A 80 -10.690 3.770 -1.085 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.016 6.415 0.550 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -10.465 7.418 0.668 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -12.558 5.060 -0.914 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -12.463 6.654 -0.158 1.00 3.41 H new ATOM 373 N ILE A 81 -6.806 -0.046 -1.509 1.00 0.21 N ATOM 374 CA ILE A 81 -7.299 -0.990 -2.505 1.00 0.27 C ATOM 375 C ILE A 81 -7.199 -2.422 -1.975 1.00 0.25 C ATOM 376 O ILE A 81 -8.118 -3.224 -2.137 1.00 0.36 O ATOM 377 CB ILE A 81 -6.500 -0.874 -3.826 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.637 0.535 -4.414 1.00 1.35 C ATOM 379 CG2 ILE A 81 -6.954 -1.922 -4.831 1.00 1.13 C ATOM 380 CD1 ILE A 81 -8.067 0.938 -4.708 1.00 1.83 C ATOM 0 H ILE A 81 -5.995 0.496 -1.808 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.343 -0.748 -2.705 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.448 -1.055 -3.604 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -6.203 1.253 -3.718 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.056 0.592 -5.335 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.377 -1.819 -5.750 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -6.798 -2.917 -4.415 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.013 -1.782 -5.050 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -8.083 1.946 -5.121 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -8.500 0.244 -5.428 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -8.648 0.914 -3.786 1.00 1.83 H new ATOM 392 N HIS A 82 -6.085 -2.717 -1.311 1.00 0.20 N ATOM 393 CA HIS A 82 -5.815 -4.059 -0.787 1.00 0.26 C ATOM 394 C HIS A 82 -6.721 -4.422 0.389 1.00 0.33 C ATOM 395 O HIS A 82 -6.945 -5.602 0.666 1.00 0.45 O ATOM 396 CB HIS A 82 -4.349 -4.176 -0.365 1.00 0.27 C ATOM 397 CG HIS A 82 -3.413 -4.404 -1.506 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.298 -5.600 -2.173 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.527 -3.563 -2.092 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.357 -5.454 -3.115 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.865 -4.242 -3.111 1.00 0.35 N ATOM 0 H HIS A 82 -5.346 -2.040 -1.120 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.027 -4.763 -1.592 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.056 -3.265 0.157 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.249 -4.997 0.345 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.361 -2.533 -1.814 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -2.045 -6.236 -3.791 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -1.143 -3.870 -3.729 1.00 0.35 H new ATOM 409 N SER A 83 -7.238 -3.415 1.080 1.00 0.37 N ATOM 410 CA SER A 83 -8.097 -3.648 2.236 1.00 0.51 C ATOM 411 C SER A 83 -9.549 -3.849 1.809 1.00 0.53 C ATOM 412 O SER A 83 -10.387 -4.278 2.601 1.00 0.71 O ATOM 413 CB SER A 83 -7.994 -2.477 3.218 1.00 0.68 C ATOM 414 OG SER A 83 -6.645 -2.236 3.591 1.00 1.21 O ATOM 0 H SER A 83 -7.079 -2.431 0.862 1.00 0.37 H new ATOM 0 HA SER A 83 -7.758 -4.558 2.731 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.414 -1.580 2.763 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.587 -2.691 4.107 1.00 0.68 H new ATOM 0 HG SER A 83 -6.185 -1.762 2.867 1.00 1.21 H new