USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=11 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 -158:sc= 1.49 USER MOD Set 1.2: A 65 CYS SG : rot 138:sc= 0.605 USER MOD Set 1.3: A 78 HIS : no HE2:sc= 0.17 K(o=1.3,f=0.52) USER MOD Set 1.4: A 82 HIS : no HD1:sc= -0.963 K(o=1.3,f=0.093) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ -127:sc= 0.0471 (180deg=0) USER MOD Single : A 68 GLN :FLIP amide:sc= -0.0323 F(o=-1.2,f=-0.032) USER MOD Single : A 70 THR OG1 : rot -19:sc= 0.151 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.102 F(o=-1.1,f=-0.1) USER MOD Single : A 76 LYS NZ :NH3+ -164:sc=-0.00667 (180deg=-0.159) USER MOD Single : A 83 SER OG : rot 180:sc= -0.0849 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.503 1.831 2.512 1.00 0.38 N ATOM 23 CA LEU A 60 6.382 1.083 3.046 1.00 0.29 C ATOM 24 C LEU A 60 6.134 -0.170 2.238 1.00 0.31 C ATOM 25 O LEU A 60 5.670 -0.108 1.105 1.00 0.52 O ATOM 26 CB LEU A 60 5.129 1.953 3.069 1.00 0.29 C ATOM 27 CG LEU A 60 5.130 3.073 4.105 1.00 0.35 C ATOM 28 CD1 LEU A 60 3.786 3.776 4.118 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.460 2.526 5.485 1.00 0.51 C ATOM 0 HA LEU A 60 6.626 0.787 4.066 1.00 0.29 H new ATOM 0 HB2 LEU A 60 4.995 2.394 2.081 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.266 1.313 3.251 1.00 0.29 H new ATOM 0 HG LEU A 60 5.899 3.796 3.833 1.00 0.35 H new ATOM 0 HD11 LEU A 60 3.799 4.573 4.861 1.00 0.50 H new ATOM 0 HD12 LEU A 60 3.588 4.201 3.134 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.003 3.060 4.368 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.456 3.340 6.210 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.715 1.783 5.770 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.446 2.062 5.466 1.00 0.51 H new ATOM 41 N LYS A 61 6.424 -1.311 2.832 1.00 0.26 N ATOM 42 CA LYS A 61 6.325 -2.571 2.124 1.00 0.29 C ATOM 43 C LYS A 61 4.891 -3.062 2.091 1.00 0.27 C ATOM 44 O LYS A 61 4.265 -3.258 3.133 1.00 0.38 O ATOM 45 CB LYS A 61 7.230 -3.620 2.773 1.00 0.46 C ATOM 46 CG LYS A 61 7.243 -4.951 2.038 1.00 0.83 C ATOM 47 CD LYS A 61 8.501 -5.734 2.357 1.00 1.03 C ATOM 48 CE LYS A 61 8.538 -7.070 1.635 1.00 1.48 C ATOM 49 NZ LYS A 61 9.883 -7.696 1.723 1.00 1.99 N ATOM 0 H LYS A 61 6.730 -1.391 3.802 1.00 0.26 H new ATOM 0 HA LYS A 61 6.654 -2.410 1.098 1.00 0.29 H new ATOM 0 HB2 LYS A 61 8.247 -3.231 2.821 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.903 -3.785 3.800 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.366 -5.534 2.319 1.00 0.83 H new ATOM 0 HG3 LYS A 61 7.180 -4.778 0.964 1.00 0.83 H new ATOM 0 HD2 LYS A 61 9.375 -5.146 2.077 1.00 1.03 H new ATOM 0 HD3 LYS A 61 8.561 -5.901 3.432 1.00 1.03 H new ATOM 0 HE2 LYS A 61 7.794 -7.740 2.067 1.00 1.48 H new ATOM 0 HE3 LYS A 61 8.269 -6.927 0.588 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 9.876 -8.607 1.220 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 10.588 -7.067 1.289 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.128 -7.854 2.721 1.00 1.99 H new ATOM 63 N CYS A 62 4.366 -3.235 0.887 1.00 0.23 N ATOM 64 CA CYS A 62 3.052 -3.793 0.711 1.00 0.24 C ATOM 65 C CYS A 62 3.077 -5.263 1.102 1.00 0.27 C ATOM 66 O CYS A 62 3.919 -6.021 0.634 1.00 0.33 O ATOM 67 CB CYS A 62 2.600 -3.632 -0.741 1.00 0.26 C ATOM 68 SG CYS A 62 1.080 -4.547 -1.092 1.00 0.46 S ATOM 0 H CYS A 62 4.841 -2.992 0.018 1.00 0.23 H new ATOM 0 HA CYS A 62 2.343 -3.264 1.348 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.443 -2.575 -0.955 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.391 -3.978 -1.406 1.00 0.26 H new ATOM 0 HG CYS A 62 0.996 -4.775 -2.369 1.00 0.46 H new ATOM 73 N ARG A 63 2.156 -5.647 1.975 1.00 0.46 N ATOM 74 CA ARG A 63 2.079 -7.013 2.472 1.00 0.55 C ATOM 75 C ARG A 63 1.696 -7.987 1.362 1.00 0.45 C ATOM 76 O ARG A 63 2.321 -9.034 1.202 1.00 0.52 O ATOM 77 CB ARG A 63 1.052 -7.103 3.603 1.00 0.77 C ATOM 78 CG ARG A 63 0.778 -8.526 4.064 1.00 1.41 C ATOM 79 CD ARG A 63 -0.499 -8.607 4.883 1.00 1.67 C ATOM 80 NE ARG A 63 -0.931 -9.990 5.087 1.00 2.32 N ATOM 81 CZ ARG A 63 -1.957 -10.549 4.444 1.00 2.91 C ATOM 82 NH1 ARG A 63 -2.634 -9.864 3.527 1.00 3.00 N ATOM 83 NH2 ARG A 63 -2.305 -11.803 4.702 1.00 3.86 N ATOM 0 H ARG A 63 1.445 -5.024 2.357 1.00 0.46 H new ATOM 0 HA ARG A 63 3.065 -7.287 2.846 1.00 0.55 H new ATOM 0 HB2 ARG A 63 1.406 -6.517 4.451 1.00 0.77 H new ATOM 0 HB3 ARG A 63 0.117 -6.651 3.271 1.00 0.77 H new ATOM 0 HG2 ARG A 63 0.698 -9.182 3.197 1.00 1.41 H new ATOM 0 HG3 ARG A 63 1.617 -8.885 4.659 1.00 1.41 H new ATOM 0 HD2 ARG A 63 -0.341 -8.130 5.850 1.00 1.67 H new ATOM 0 HD3 ARG A 63 -1.289 -8.051 4.379 1.00 1.67 H new ATOM 0 HE ARG A 63 -0.418 -10.559 5.760 1.00 2.32 H new ATOM 0 HH11 ARG A 63 -2.370 -8.903 3.310 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -3.417 -10.300 3.040 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -1.787 -12.344 5.395 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -3.090 -12.226 4.208 1.00 3.86 H new ATOM 97 N GLU A 64 0.669 -7.632 0.601 1.00 0.38 N ATOM 98 CA GLU A 64 0.119 -8.524 -0.414 1.00 0.35 C ATOM 99 C GLU A 64 1.052 -8.656 -1.619 1.00 0.30 C ATOM 100 O GLU A 64 1.212 -9.748 -2.169 1.00 0.40 O ATOM 101 CB GLU A 64 -1.254 -8.032 -0.882 1.00 0.43 C ATOM 102 CG GLU A 64 -2.335 -8.044 0.194 1.00 0.62 C ATOM 103 CD GLU A 64 -2.076 -7.063 1.321 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.602 -5.941 1.043 1.00 2.18 O ATOM 105 OE2 GLU A 64 -2.331 -7.421 2.490 1.00 1.91 O ATOM 0 H GLU A 64 0.198 -6.730 0.667 1.00 0.38 H new ATOM 0 HA GLU A 64 0.014 -9.506 0.047 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.151 -7.016 -1.263 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.583 -8.653 -1.715 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -3.296 -7.813 -0.265 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.413 -9.049 0.608 1.00 0.62 H new ATOM 112 N CYS A 65 1.669 -7.550 -2.023 1.00 0.22 N ATOM 113 CA CYS A 65 2.533 -7.556 -3.198 1.00 0.23 C ATOM 114 C CYS A 65 3.957 -7.908 -2.813 1.00 0.24 C ATOM 115 O CYS A 65 4.638 -8.653 -3.510 1.00 0.32 O ATOM 116 CB CYS A 65 2.550 -6.188 -3.873 1.00 0.22 C ATOM 117 SG CYS A 65 0.992 -5.642 -4.573 1.00 0.32 S ATOM 0 H CYS A 65 1.588 -6.645 -1.559 1.00 0.22 H new ATOM 0 HA CYS A 65 2.134 -8.302 -3.886 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.878 -5.448 -3.143 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.297 -6.205 -4.667 1.00 0.22 H new ATOM 0 HG CYS A 65 0.811 -4.384 -4.300 1.00 0.32 H new ATOM 122 N GLY A 66 4.389 -7.360 -1.687 1.00 0.22 N ATOM 123 CA GLY A 66 5.760 -7.512 -1.258 1.00 0.30 C ATOM 124 C GLY A 66 6.617 -6.349 -1.722 1.00 0.30 C ATOM 125 O GLY A 66 7.838 -6.363 -1.571 1.00 0.40 O ATOM 0 H GLY A 66 3.806 -6.808 -1.058 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.797 -7.582 -0.171 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.165 -8.444 -1.652 1.00 0.30 H new ATOM 129 N LYS A 67 5.965 -5.327 -2.270 1.00 0.26 N ATOM 130 CA LYS A 67 6.662 -4.193 -2.838 1.00 0.29 C ATOM 131 C LYS A 67 6.475 -2.955 -1.974 1.00 0.31 C ATOM 132 O LYS A 67 5.367 -2.600 -1.573 1.00 0.65 O ATOM 133 CB LYS A 67 6.206 -3.937 -4.273 1.00 0.42 C ATOM 134 CG LYS A 67 4.738 -3.585 -4.407 1.00 0.58 C ATOM 135 CD LYS A 67 4.269 -3.759 -5.837 1.00 0.70 C ATOM 136 CE LYS A 67 3.705 -2.472 -6.416 1.00 0.89 C ATOM 137 NZ LYS A 67 4.757 -1.458 -6.684 1.00 1.28 N ATOM 0 H LYS A 67 4.948 -5.268 -2.329 1.00 0.26 H new ATOM 0 HA LYS A 67 7.726 -4.426 -2.863 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.802 -3.126 -4.692 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.411 -4.825 -4.871 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.146 -4.218 -3.746 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.576 -2.555 -4.090 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.102 -4.098 -6.452 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.507 -4.538 -5.876 1.00 0.70 H new ATOM 0 HE2 LYS A 67 3.176 -2.696 -7.343 1.00 0.89 H new ATOM 0 HE3 LYS A 67 2.973 -2.057 -5.724 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.501 -0.562 -6.222 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 5.667 -1.794 -6.308 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 4.841 -1.307 -7.710 1.00 1.28 H new ATOM 151 N GLN A 68 7.589 -2.344 -1.681 1.00 0.34 N ATOM 152 CA GLN A 68 7.666 -1.170 -0.817 1.00 0.33 C ATOM 153 C GLN A 68 7.450 0.129 -1.588 1.00 0.35 C ATOM 154 O GLN A 68 7.833 0.248 -2.753 1.00 0.45 O ATOM 155 CB GLN A 68 9.030 -1.110 -0.123 1.00 0.48 C ATOM 156 CG GLN A 68 9.406 -2.402 0.572 1.00 1.24 C ATOM 157 CD GLN A 68 10.678 -2.295 1.387 1.00 1.31 C ATOM 158 OE1 GLN A 68 10.917 -1.132 1.967 1.00 1.77 O flip ATOM 159 NE2 GLN A 68 11.431 -3.261 1.512 1.00 1.50 N flip ATOM 0 H GLN A 68 8.496 -2.645 -2.038 1.00 0.34 H new ATOM 0 HA GLN A 68 6.869 -1.269 -0.080 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.795 -0.866 -0.861 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.023 -0.301 0.608 1.00 0.48 H new ATOM 0 HG2 GLN A 68 8.588 -2.706 1.225 1.00 1.24 H new ATOM 0 HG3 GLN A 68 9.526 -3.187 -0.175 1.00 1.24 H new ATOM 0 HE21 GLN A 68 11.211 -4.142 1.048 1.00 1.50 H new ATOM 0 HE22 GLN A 68 12.275 -3.180 2.080 1.00 1.50 H new ATOM 168 N PHE A 69 6.859 1.100 -0.910 1.00 0.33 N ATOM 169 CA PHE A 69 6.623 2.422 -1.475 1.00 0.39 C ATOM 170 C PHE A 69 7.368 3.474 -0.670 1.00 0.49 C ATOM 171 O PHE A 69 7.226 3.535 0.544 1.00 0.87 O ATOM 172 CB PHE A 69 5.126 2.731 -1.468 1.00 0.41 C ATOM 173 CG PHE A 69 4.384 2.157 -2.643 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.096 0.802 -2.697 1.00 0.41 C ATOM 175 CD2 PHE A 69 3.977 2.968 -3.689 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.415 0.268 -3.774 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.297 2.440 -4.768 1.00 0.59 C ATOM 178 CZ PHE A 69 3.014 1.101 -4.817 1.00 0.55 C ATOM 0 H PHE A 69 6.528 0.995 0.049 1.00 0.33 H new ATOM 0 HA PHE A 69 6.987 2.437 -2.502 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.688 2.343 -0.548 1.00 0.41 H new ATOM 0 HB3 PHE A 69 4.987 3.812 -1.455 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.407 0.157 -1.889 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.194 4.026 -3.660 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.195 -0.789 -3.807 1.00 0.49 H new ATOM 0 HE2 PHE A 69 2.987 3.085 -5.577 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.481 0.691 -5.662 1.00 0.55 H new ATOM 188 N THR A 70 8.160 4.298 -1.340 1.00 0.41 N ATOM 189 CA THR A 70 8.946 5.319 -0.657 1.00 0.50 C ATOM 190 C THR A 70 8.051 6.471 -0.197 1.00 0.38 C ATOM 191 O THR A 70 8.424 7.247 0.686 1.00 0.51 O ATOM 192 CB THR A 70 10.095 5.850 -1.550 1.00 0.73 C ATOM 193 OG1 THR A 70 10.884 6.809 -0.829 1.00 1.77 O ATOM 194 CG2 THR A 70 9.564 6.490 -2.823 1.00 1.10 C ATOM 0 H THR A 70 8.276 4.281 -2.353 1.00 0.41 H new ATOM 0 HA THR A 70 9.396 4.853 0.219 1.00 0.50 H new ATOM 0 HB THR A 70 10.714 4.997 -1.826 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.370 7.150 -0.068 1.00 1.77 H new ATOM 0 HG21 THR A 70 10.398 6.851 -3.424 1.00 1.10 H new ATOM 0 HG22 THR A 70 8.999 5.752 -3.393 1.00 1.10 H new ATOM 0 HG23 THR A 70 8.914 7.326 -2.566 1.00 1.10 H new ATOM 202 N THR A 71 6.869 6.570 -0.789 1.00 0.35 N ATOM 203 CA THR A 71 5.898 7.570 -0.383 1.00 0.26 C ATOM 204 C THR A 71 4.826 6.917 0.490 1.00 0.20 C ATOM 205 O THR A 71 4.214 5.917 0.105 1.00 0.21 O ATOM 206 CB THR A 71 5.248 8.227 -1.618 1.00 0.36 C ATOM 207 OG1 THR A 71 6.269 8.669 -2.523 1.00 0.90 O ATOM 208 CG2 THR A 71 4.380 9.413 -1.218 1.00 0.85 C ATOM 0 H THR A 71 6.561 5.968 -1.553 1.00 0.35 H new ATOM 0 HA THR A 71 6.408 8.345 0.189 1.00 0.26 H new ATOM 0 HB THR A 71 4.615 7.484 -2.104 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.853 9.084 -3.307 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.935 9.855 -2.109 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.590 9.076 -0.547 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.993 10.158 -0.710 1.00 0.85 H new ATOM 216 N SER A 72 4.596 7.506 1.658 1.00 0.22 N ATOM 217 CA SER A 72 3.727 6.916 2.669 1.00 0.29 C ATOM 218 C SER A 72 2.260 6.957 2.248 1.00 0.27 C ATOM 219 O SER A 72 1.535 5.974 2.406 1.00 0.31 O ATOM 220 CB SER A 72 3.919 7.637 4.002 1.00 0.40 C ATOM 221 OG SER A 72 5.297 7.725 4.333 1.00 1.42 O ATOM 0 H SER A 72 5.004 8.401 1.930 1.00 0.22 H new ATOM 0 HA SER A 72 4.004 5.868 2.781 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.489 8.637 3.945 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.384 7.105 4.789 1.00 0.40 H new ATOM 0 HG SER A 72 5.399 8.191 5.189 1.00 1.42 H new ATOM 227 N GLY A 73 1.827 8.094 1.714 1.00 0.27 N ATOM 228 CA GLY A 73 0.454 8.220 1.258 1.00 0.32 C ATOM 229 C GLY A 73 0.153 7.308 0.091 1.00 0.28 C ATOM 230 O GLY A 73 -0.937 6.747 0.007 1.00 0.32 O ATOM 0 H GLY A 73 2.400 8.929 1.589 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.223 7.989 2.081 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.263 9.253 0.968 1.00 0.32 H new ATOM 234 N ASN A 74 1.131 7.142 -0.793 1.00 0.25 N ATOM 235 CA ASN A 74 0.981 6.260 -1.946 1.00 0.26 C ATOM 236 C ASN A 74 0.649 4.847 -1.493 1.00 0.21 C ATOM 237 O ASN A 74 -0.300 4.240 -1.979 1.00 0.24 O ATOM 238 CB ASN A 74 2.258 6.243 -2.793 1.00 0.33 C ATOM 239 CG ASN A 74 2.378 7.434 -3.729 1.00 0.89 C ATOM 240 OD1 ASN A 74 1.804 8.565 -3.349 1.00 1.81 O flip ATOM 241 ND2 ASN A 74 2.993 7.335 -4.789 1.00 1.45 N flip ATOM 0 H ASN A 74 2.037 7.607 -0.733 1.00 0.25 H new ATOM 0 HA ASN A 74 0.163 6.643 -2.556 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.124 6.222 -2.131 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.283 5.325 -3.380 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.422 6.447 -5.048 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.074 8.141 -5.409 1.00 1.45 H new ATOM 248 N LEU A 75 1.419 4.345 -0.535 1.00 0.18 N ATOM 249 CA LEU A 75 1.226 2.998 -0.020 1.00 0.18 C ATOM 250 C LEU A 75 -0.097 2.902 0.733 1.00 0.16 C ATOM 251 O LEU A 75 -0.774 1.877 0.685 1.00 0.19 O ATOM 252 CB LEU A 75 2.396 2.616 0.893 1.00 0.22 C ATOM 253 CG LEU A 75 2.537 1.129 1.250 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.698 0.787 2.468 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.151 0.246 0.075 1.00 0.36 C ATOM 0 H LEU A 75 2.187 4.855 -0.098 1.00 0.18 H new ATOM 0 HA LEU A 75 1.193 2.300 -0.857 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.320 2.940 0.415 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.302 3.181 1.820 1.00 0.22 H new ATOM 0 HG LEU A 75 3.584 0.940 1.487 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.813 -0.271 2.703 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.028 1.385 3.317 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.650 1.001 2.259 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.260 -0.802 0.356 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.115 0.441 -0.202 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.800 0.464 -0.773 1.00 0.36 H new ATOM 267 N LYS A 76 -0.470 3.975 1.419 1.00 0.16 N ATOM 268 CA LYS A 76 -1.718 3.990 2.169 1.00 0.21 C ATOM 269 C LYS A 76 -2.908 3.902 1.216 1.00 0.18 C ATOM 270 O LYS A 76 -3.843 3.137 1.453 1.00 0.19 O ATOM 271 CB LYS A 76 -1.821 5.249 3.030 1.00 0.32 C ATOM 272 CG LYS A 76 -2.837 5.153 4.166 1.00 1.06 C ATOM 273 CD LYS A 76 -2.261 4.463 5.402 1.00 0.95 C ATOM 274 CE LYS A 76 -2.424 2.945 5.364 1.00 1.26 C ATOM 275 NZ LYS A 76 -3.843 2.525 5.509 1.00 1.93 N ATOM 0 H LYS A 76 0.069 4.839 1.471 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.730 3.123 2.830 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -0.840 5.467 3.453 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.087 6.091 2.391 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -3.173 6.154 4.435 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -3.713 4.604 3.821 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.202 4.708 5.489 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.753 4.854 6.293 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -2.029 2.563 4.423 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -1.832 2.498 6.163 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -3.883 1.514 5.748 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -4.293 3.078 6.266 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -4.347 2.689 4.614 1.00 1.93 H new ATOM 289 N ARG A 77 -2.868 4.689 0.140 1.00 0.19 N ATOM 290 CA ARG A 77 -3.885 4.592 -0.911 1.00 0.22 C ATOM 291 C ARG A 77 -3.833 3.205 -1.544 1.00 0.19 C ATOM 292 O ARG A 77 -4.859 2.579 -1.805 1.00 0.23 O ATOM 293 CB ARG A 77 -3.662 5.652 -2.000 1.00 0.30 C ATOM 294 CG ARG A 77 -3.584 7.077 -1.483 1.00 1.10 C ATOM 295 CD ARG A 77 -4.897 7.547 -0.883 1.00 1.76 C ATOM 296 NE ARG A 77 -4.734 8.820 -0.186 1.00 2.34 N ATOM 297 CZ ARG A 77 -5.728 9.653 0.119 1.00 3.09 C ATOM 298 NH1 ARG A 77 -6.975 9.400 -0.263 1.00 3.40 N ATOM 299 NH2 ARG A 77 -5.463 10.757 0.799 1.00 3.92 N ATOM 0 H ARG A 77 -2.150 5.394 -0.027 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.861 4.763 -0.456 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -2.739 5.420 -2.531 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -4.473 5.586 -2.726 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -2.799 7.145 -0.730 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -3.302 7.742 -2.299 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -5.642 7.654 -1.671 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -5.273 6.795 -0.189 1.00 1.76 H new ATOM 0 HE ARG A 77 -3.790 9.091 0.087 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -7.183 8.557 -0.798 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -7.724 10.049 -0.021 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -4.506 10.963 1.084 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -6.216 11.402 1.038 1.00 3.92 H new ATOM 313 N HIS A 78 -2.616 2.736 -1.765 1.00 0.17 N ATOM 314 CA HIS A 78 -2.363 1.439 -2.377 1.00 0.21 C ATOM 315 C HIS A 78 -3.004 0.305 -1.572 1.00 0.17 C ATOM 316 O HIS A 78 -3.638 -0.589 -2.139 1.00 0.20 O ATOM 317 CB HIS A 78 -0.845 1.237 -2.489 1.00 0.26 C ATOM 318 CG HIS A 78 -0.417 -0.020 -3.173 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.452 -0.204 -4.534 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.109 -1.156 -2.654 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.046 -1.411 -4.801 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.403 -2.039 -3.691 1.00 0.35 N ATOM 0 H HIS A 78 -1.768 3.248 -1.523 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.813 1.418 -3.369 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.421 2.086 -3.026 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.419 1.249 -1.486 1.00 0.26 H new ATOM 0 HD1 HIS A 78 -0.799 0.466 -5.220 1.00 0.45 H new ATOM 0 HD2 HIS A 78 0.274 -1.347 -1.604 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.146 -1.824 -5.794 1.00 0.49 H new ATOM 330 N LEU A 79 -2.848 0.349 -0.253 1.00 0.18 N ATOM 331 CA LEU A 79 -3.352 -0.718 0.604 1.00 0.21 C ATOM 332 C LEU A 79 -4.851 -0.598 0.862 1.00 0.21 C ATOM 333 O LEU A 79 -5.510 -1.601 1.119 1.00 0.25 O ATOM 334 CB LEU A 79 -2.600 -0.767 1.936 1.00 0.32 C ATOM 335 CG LEU A 79 -1.137 -1.203 1.848 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.603 -1.518 3.236 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.980 -2.404 0.930 1.00 0.48 C ATOM 0 H LEU A 79 -2.380 1.107 0.243 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.178 -1.649 0.064 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.640 0.222 2.393 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.125 -1.449 2.605 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.558 -0.382 1.425 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.440 -1.828 3.163 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.675 -0.630 3.864 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.190 -2.323 3.678 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.070 -2.693 0.886 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.569 -3.236 1.315 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.328 -2.145 -0.070 1.00 0.48 H new ATOM 349 N ARG A 80 -5.404 0.609 0.784 1.00 0.23 N ATOM 350 CA ARG A 80 -6.844 0.772 0.976 1.00 0.29 C ATOM 351 C ARG A 80 -7.586 0.174 -0.214 1.00 0.25 C ATOM 352 O ARG A 80 -8.778 -0.126 -0.139 1.00 0.36 O ATOM 353 CB ARG A 80 -7.226 2.243 1.183 1.00 0.40 C ATOM 354 CG ARG A 80 -7.224 3.081 -0.082 1.00 0.84 C ATOM 355 CD ARG A 80 -7.460 4.547 0.227 1.00 1.12 C ATOM 356 NE ARG A 80 -8.746 4.777 0.890 1.00 1.84 N ATOM 357 CZ ARG A 80 -8.985 5.800 1.711 1.00 2.49 C ATOM 358 NH1 ARG A 80 -8.015 6.657 2.005 1.00 2.61 N ATOM 359 NH2 ARG A 80 -10.191 5.970 2.230 1.00 3.41 N ATOM 0 H ARG A 80 -4.893 1.471 0.594 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.135 0.241 1.882 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -8.219 2.287 1.631 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.534 2.687 1.898 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -6.270 2.965 -0.596 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -7.998 2.721 -0.760 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -6.655 4.916 0.863 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -7.423 5.121 -0.699 1.00 1.12 H new ATOM 0 HE ARG A 80 -9.503 4.116 0.713 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -7.086 6.533 1.603 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -8.199 7.439 2.633 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -10.941 5.317 2.002 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -10.370 6.754 2.858 1.00 3.41 H new ATOM 373 N ILE A 81 -6.865 -0.005 -1.314 1.00 0.21 N ATOM 374 CA ILE A 81 -7.391 -0.725 -2.462 1.00 0.27 C ATOM 375 C ILE A 81 -7.255 -2.223 -2.217 1.00 0.25 C ATOM 376 O ILE A 81 -8.085 -3.024 -2.649 1.00 0.36 O ATOM 377 CB ILE A 81 -6.642 -0.350 -3.760 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.598 1.170 -3.946 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.292 -1.010 -4.966 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.962 1.826 -3.978 1.00 1.83 C ATOM 0 H ILE A 81 -5.913 0.340 -1.433 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.439 -0.451 -2.585 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.619 -0.715 -3.674 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -6.014 1.608 -3.136 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.075 1.397 -4.875 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.749 -0.733 -5.869 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -7.267 -2.093 -4.846 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.327 -0.678 -5.049 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -7.845 2.901 -4.113 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -8.543 1.418 -4.805 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -8.481 1.632 -3.039 1.00 1.83 H new ATOM 392 N HIS A 82 -6.199 -2.582 -1.494 1.00 0.20 N ATOM 393 CA HIS A 82 -5.924 -3.970 -1.142 1.00 0.26 C ATOM 394 C HIS A 82 -6.952 -4.505 -0.152 1.00 0.33 C ATOM 395 O HIS A 82 -7.403 -5.643 -0.268 1.00 0.45 O ATOM 396 CB HIS A 82 -4.513 -4.095 -0.556 1.00 0.27 C ATOM 397 CG HIS A 82 -3.461 -4.368 -1.580 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.265 -5.600 -2.164 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.529 -3.546 -2.122 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.238 -5.486 -3.018 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.769 -4.267 -3.033 1.00 0.35 N ATOM 0 H HIS A 82 -5.511 -1.920 -1.136 1.00 0.20 H new ATOM 0 HA HIS A 82 -5.990 -4.567 -2.051 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.265 -3.174 -0.029 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.505 -4.896 0.183 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.399 -2.501 -1.884 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.849 -6.297 -3.616 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -0.998 -3.915 -3.601 1.00 0.35 H new ATOM 409 N SER A 83 -7.317 -3.683 0.819 1.00 0.37 N ATOM 410 CA SER A 83 -8.313 -4.067 1.804 1.00 0.51 C ATOM 411 C SER A 83 -9.726 -3.844 1.272 1.00 0.53 C ATOM 412 O SER A 83 -10.673 -4.526 1.674 1.00 0.71 O ATOM 413 CB SER A 83 -8.089 -3.285 3.099 1.00 0.68 C ATOM 414 OG SER A 83 -7.742 -1.935 2.825 1.00 1.21 O ATOM 0 H SER A 83 -6.937 -2.745 0.945 1.00 0.37 H new ATOM 0 HA SER A 83 -8.205 -5.132 2.012 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.993 -3.316 3.707 1.00 0.68 H new ATOM 0 HB3 SER A 83 -7.297 -3.757 3.681 1.00 0.68 H new ATOM 0 HG SER A 83 -7.605 -1.455 3.668 1.00 1.21 H new