USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 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 -151:sc= 0.591 USER MOD Set 1.2: A 65 CYS SG : rot 180:sc= 0.58 USER MOD Set 1.3: A 78 HIS : no HD1:sc= -0.178 X(o=0.0038,f=0.12) USER MOD Set 1.4: A 82 HIS : no HD1:sc= -0.99 K(o=0.0038,f=0.89) 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 : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.00213 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 : amide:sc= -0.71 K(o=-0.71,f=-1.4!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 77:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.733 1.768 2.727 1.00 0.38 N ATOM 23 CA LEU A 60 6.574 1.066 3.249 1.00 0.29 C ATOM 24 C LEU A 60 6.251 -0.146 2.398 1.00 0.31 C ATOM 25 O LEU A 60 6.061 -0.037 1.194 1.00 0.52 O ATOM 26 CB LEU A 60 5.358 1.993 3.340 1.00 0.29 C ATOM 27 CG LEU A 60 5.472 3.119 4.366 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.239 4.001 4.313 1.00 0.50 C ATOM 29 CD2 LEU A 60 5.651 2.547 5.766 1.00 0.51 C ATOM 0 HA LEU A 60 6.818 0.728 4.256 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.184 2.434 2.359 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.481 1.392 3.580 1.00 0.29 H new ATOM 0 HG LEU A 60 6.347 3.723 4.124 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.331 4.800 5.049 1.00 0.50 H new ATOM 0 HD12 LEU A 60 4.144 4.434 3.317 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.355 3.404 4.535 1.00 0.50 H new ATOM 0 HD21 LEU A 60 5.731 3.363 6.485 1.00 0.51 H new ATOM 0 HD22 LEU A 60 4.792 1.924 6.017 1.00 0.51 H new ATOM 0 HD23 LEU A 60 6.558 1.944 5.799 1.00 0.51 H new ATOM 41 N LYS A 61 6.191 -1.296 3.037 1.00 0.26 N ATOM 42 CA LYS A 61 6.008 -2.553 2.337 1.00 0.29 C ATOM 43 C LYS A 61 4.539 -2.814 2.032 1.00 0.27 C ATOM 44 O LYS A 61 3.662 -2.536 2.851 1.00 0.38 O ATOM 45 CB LYS A 61 6.550 -3.699 3.196 1.00 0.46 C ATOM 46 CG LYS A 61 6.361 -5.078 2.583 1.00 0.83 C ATOM 47 CD LYS A 61 7.603 -5.541 1.843 1.00 1.03 C ATOM 48 CE LYS A 61 8.752 -5.784 2.804 1.00 1.48 C ATOM 49 NZ LYS A 61 9.906 -6.432 2.137 1.00 1.99 N ATOM 0 H LYS A 61 6.267 -1.387 4.050 1.00 0.26 H new ATOM 0 HA LYS A 61 6.550 -2.494 1.393 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.613 -3.535 3.373 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.057 -3.675 4.168 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.117 -5.794 3.368 1.00 0.83 H new ATOM 0 HG3 LYS A 61 5.515 -5.058 1.896 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.383 -6.457 1.295 1.00 1.03 H new ATOM 0 HD3 LYS A 61 7.893 -4.791 1.107 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.069 -4.835 3.237 1.00 1.48 H new ATOM 0 HE3 LYS A 61 8.410 -6.411 3.627 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 10.669 -6.580 2.829 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.611 -7.349 1.746 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.250 -5.822 1.368 1.00 1.99 H new ATOM 63 N CYS A 62 4.271 -3.342 0.849 1.00 0.23 N ATOM 64 CA CYS A 62 2.989 -3.926 0.572 1.00 0.24 C ATOM 65 C CYS A 62 3.108 -5.421 0.781 1.00 0.27 C ATOM 66 O CYS A 62 3.545 -6.129 -0.114 1.00 0.33 O ATOM 67 CB CYS A 62 2.517 -3.665 -0.861 1.00 0.26 C ATOM 68 SG CYS A 62 0.915 -4.451 -1.165 1.00 0.46 S ATOM 0 H CYS A 62 4.931 -3.373 0.072 1.00 0.23 H new ATOM 0 HA CYS A 62 2.256 -3.473 1.240 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.439 -2.591 -1.033 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.254 -4.048 -1.567 1.00 0.26 H new ATOM 0 HG CYS A 62 0.817 -4.764 -2.423 1.00 0.46 H new ATOM 73 N ARG A 63 2.742 -5.887 1.968 1.00 0.46 N ATOM 74 CA ARG A 63 2.857 -7.303 2.317 1.00 0.55 C ATOM 75 C ARG A 63 2.192 -8.200 1.272 1.00 0.45 C ATOM 76 O ARG A 63 2.686 -9.285 0.967 1.00 0.52 O ATOM 77 CB ARG A 63 2.221 -7.552 3.684 1.00 0.77 C ATOM 78 CG ARG A 63 2.262 -9.005 4.123 1.00 1.41 C ATOM 79 CD ARG A 63 1.294 -9.259 5.263 1.00 1.67 C ATOM 80 NE ARG A 63 -0.076 -8.914 4.883 1.00 2.32 N ATOM 81 CZ ARG A 63 -0.970 -8.389 5.713 1.00 2.91 C ATOM 82 NH1 ARG A 63 -0.672 -8.225 6.994 1.00 3.00 N ATOM 83 NH2 ARG A 63 -2.174 -8.057 5.264 1.00 3.86 N ATOM 0 H ARG A 63 2.360 -5.303 2.712 1.00 0.46 H new ATOM 0 HA ARG A 63 3.918 -7.552 2.348 1.00 0.55 H new ATOM 0 HB2 ARG A 63 2.733 -6.942 4.429 1.00 0.77 H new ATOM 0 HB3 ARG A 63 1.183 -7.219 3.658 1.00 0.77 H new ATOM 0 HG2 ARG A 63 2.013 -9.650 3.280 1.00 1.41 H new ATOM 0 HG3 ARG A 63 3.273 -9.265 4.436 1.00 1.41 H new ATOM 0 HD2 ARG A 63 1.340 -10.308 5.555 1.00 1.67 H new ATOM 0 HD3 ARG A 63 1.591 -8.673 6.133 1.00 1.67 H new ATOM 0 HE ARG A 63 -0.363 -9.088 3.920 1.00 2.32 H new ATOM 0 HH11 ARG A 63 0.245 -8.502 7.344 1.00 3.00 H new ATOM 0 HH12 ARG A 63 -1.360 -7.822 7.630 1.00 3.00 H new ATOM 0 HH21 ARG A 63 -2.411 -8.205 4.283 1.00 3.86 H new ATOM 0 HH22 ARG A 63 -2.862 -7.654 5.900 1.00 3.86 H new ATOM 97 N GLU A 64 1.081 -7.728 0.719 1.00 0.38 N ATOM 98 CA GLU A 64 0.299 -8.519 -0.222 1.00 0.35 C ATOM 99 C GLU A 64 1.016 -8.656 -1.564 1.00 0.30 C ATOM 100 O GLU A 64 0.933 -9.696 -2.217 1.00 0.40 O ATOM 101 CB GLU A 64 -1.075 -7.883 -0.420 1.00 0.43 C ATOM 102 CG GLU A 64 -1.805 -7.589 0.886 1.00 0.62 C ATOM 103 CD GLU A 64 -2.048 -8.830 1.725 1.00 1.39 C ATOM 104 OE1 GLU A 64 -1.123 -9.266 2.443 1.00 2.18 O ATOM 105 OE2 GLU A 64 -3.171 -9.370 1.683 1.00 1.91 O ATOM 0 H GLU A 64 0.701 -6.800 0.907 1.00 0.38 H new ATOM 0 HA GLU A 64 0.177 -9.519 0.194 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -0.959 -6.954 -0.979 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.689 -8.547 -1.028 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.224 -6.873 1.467 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.761 -7.116 0.662 1.00 0.62 H new ATOM 112 N CYS A 65 1.726 -7.611 -1.971 1.00 0.22 N ATOM 113 CA CYS A 65 2.451 -7.636 -3.242 1.00 0.23 C ATOM 114 C CYS A 65 3.898 -8.070 -3.047 1.00 0.24 C ATOM 115 O CYS A 65 4.444 -8.837 -3.837 1.00 0.32 O ATOM 116 CB CYS A 65 2.437 -6.254 -3.883 1.00 0.22 C ATOM 117 SG CYS A 65 0.864 -5.747 -4.580 1.00 0.32 S ATOM 0 H CYS A 65 1.817 -6.741 -1.447 1.00 0.22 H new ATOM 0 HA CYS A 65 1.950 -8.355 -3.890 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.737 -5.521 -3.134 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.189 -6.230 -4.671 1.00 0.22 H new ATOM 0 HG CYS A 65 0.979 -4.557 -5.092 1.00 0.32 H new ATOM 122 N GLY A 66 4.508 -7.562 -1.990 1.00 0.22 N ATOM 123 CA GLY A 66 5.892 -7.875 -1.699 1.00 0.30 C ATOM 124 C GLY A 66 6.801 -6.725 -2.065 1.00 0.30 C ATOM 125 O GLY A 66 8.026 -6.828 -1.981 1.00 0.40 O ATOM 0 H GLY A 66 4.065 -6.932 -1.321 1.00 0.22 H new ATOM 0 HA2 GLY A 66 6.001 -8.105 -0.639 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.190 -8.767 -2.250 1.00 0.30 H new ATOM 129 N LYS A 67 6.182 -5.622 -2.454 1.00 0.26 N ATOM 130 CA LYS A 67 6.886 -4.435 -2.876 1.00 0.29 C ATOM 131 C LYS A 67 6.895 -3.413 -1.754 1.00 0.31 C ATOM 132 O LYS A 67 6.384 -3.668 -0.669 1.00 0.65 O ATOM 133 CB LYS A 67 6.261 -3.863 -4.150 1.00 0.42 C ATOM 134 CG LYS A 67 4.746 -3.818 -4.133 1.00 0.58 C ATOM 135 CD LYS A 67 4.202 -3.644 -5.534 1.00 0.70 C ATOM 136 CE LYS A 67 4.308 -2.207 -6.001 1.00 0.89 C ATOM 137 NZ LYS A 67 3.979 -2.070 -7.441 1.00 1.28 N ATOM 0 H LYS A 67 5.167 -5.531 -2.484 1.00 0.26 H new ATOM 0 HA LYS A 67 7.919 -4.696 -3.107 1.00 0.29 H new ATOM 0 HB2 LYS A 67 6.642 -2.854 -4.306 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.586 -4.462 -5.001 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.355 -4.737 -3.697 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.408 -2.996 -3.501 1.00 0.58 H new ATOM 0 HD2 LYS A 67 4.749 -4.291 -6.220 1.00 0.70 H new ATOM 0 HD3 LYS A 67 3.159 -3.960 -5.561 1.00 0.70 H new ATOM 0 HE2 LYS A 67 3.634 -1.583 -5.413 1.00 0.89 H new ATOM 0 HE3 LYS A 67 5.319 -1.840 -5.823 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 4.063 -1.072 -7.723 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 4.638 -2.645 -8.004 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 3.006 -2.396 -7.607 1.00 1.28 H new ATOM 151 N GLN A 68 7.459 -2.267 -2.034 1.00 0.34 N ATOM 152 CA GLN A 68 7.768 -1.270 -1.015 1.00 0.33 C ATOM 153 C GLN A 68 7.721 0.131 -1.621 1.00 0.35 C ATOM 154 O GLN A 68 8.130 0.324 -2.766 1.00 0.45 O ATOM 155 CB GLN A 68 9.151 -1.563 -0.427 1.00 0.48 C ATOM 156 CG GLN A 68 9.571 -0.623 0.688 1.00 1.24 C ATOM 157 CD GLN A 68 10.872 -1.054 1.336 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.956 -0.666 0.906 1.00 1.77 O ATOM 159 NE2 GLN A 68 10.772 -1.850 2.387 1.00 1.50 N ATOM 0 H GLN A 68 7.723 -1.987 -2.979 1.00 0.34 H new ATOM 0 HA GLN A 68 7.027 -1.318 -0.217 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.162 -2.585 -0.048 1.00 0.48 H new ATOM 0 HB3 GLN A 68 9.890 -1.512 -1.226 1.00 0.48 H new ATOM 0 HG2 GLN A 68 9.681 0.385 0.289 1.00 1.24 H new ATOM 0 HG3 GLN A 68 8.786 -0.583 1.443 1.00 1.24 H new ATOM 0 HE21 GLN A 68 9.854 -2.150 2.714 1.00 1.50 H new ATOM 0 HE22 GLN A 68 11.613 -2.164 2.871 1.00 1.50 H new ATOM 168 N PHE A 69 7.220 1.101 -0.863 1.00 0.33 N ATOM 169 CA PHE A 69 7.012 2.447 -1.391 1.00 0.39 C ATOM 170 C PHE A 69 7.746 3.480 -0.557 1.00 0.49 C ATOM 171 O PHE A 69 7.938 3.300 0.632 1.00 0.87 O ATOM 172 CB PHE A 69 5.523 2.779 -1.423 1.00 0.41 C ATOM 173 CG PHE A 69 4.747 1.958 -2.410 1.00 0.40 C ATOM 174 CD1 PHE A 69 4.293 0.695 -2.074 1.00 0.41 C ATOM 175 CD2 PHE A 69 4.483 2.447 -3.675 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.578 -0.059 -2.981 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.769 1.698 -4.587 1.00 0.59 C ATOM 178 CZ PHE A 69 3.321 0.441 -4.240 1.00 0.55 C ATOM 0 H PHE A 69 6.951 0.983 0.114 1.00 0.33 H new ATOM 0 HA PHE A 69 7.410 2.473 -2.405 1.00 0.39 H new ATOM 0 HB2 PHE A 69 5.104 2.628 -0.428 1.00 0.41 H new ATOM 0 HB3 PHE A 69 5.400 3.835 -1.664 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.500 0.296 -1.092 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.840 3.428 -3.953 1.00 0.51 H new ATOM 0 HE1 PHE A 69 3.220 -1.040 -2.705 1.00 0.49 H new ATOM 0 HE2 PHE A 69 3.562 2.095 -5.570 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.769 -0.152 -4.954 1.00 0.55 H new ATOM 188 N THR A 70 8.146 4.565 -1.194 1.00 0.41 N ATOM 189 CA THR A 70 8.911 5.609 -0.534 1.00 0.50 C ATOM 190 C THR A 70 8.005 6.680 0.062 1.00 0.38 C ATOM 191 O THR A 70 8.376 7.364 1.016 1.00 0.51 O ATOM 192 CB THR A 70 9.879 6.251 -1.534 1.00 0.73 C ATOM 193 OG1 THR A 70 9.154 6.694 -2.691 1.00 1.77 O ATOM 194 CG2 THR A 70 10.931 5.248 -1.961 1.00 1.10 C ATOM 0 H THR A 70 7.952 4.748 -2.178 1.00 0.41 H new ATOM 0 HA THR A 70 9.469 5.150 0.282 1.00 0.50 H new ATOM 0 HB THR A 70 10.365 7.101 -1.055 1.00 0.73 H new ATOM 0 HG1 THR A 70 9.775 7.106 -3.328 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.613 5.716 -2.671 1.00 1.10 H new ATOM 0 HG22 THR A 70 11.491 4.913 -1.087 1.00 1.10 H new ATOM 0 HG23 THR A 70 10.448 4.392 -2.432 1.00 1.10 H new ATOM 202 N THR A 71 6.818 6.816 -0.505 1.00 0.35 N ATOM 203 CA THR A 71 5.856 7.801 -0.040 1.00 0.26 C ATOM 204 C THR A 71 4.687 7.119 0.671 1.00 0.20 C ATOM 205 O THR A 71 4.119 6.134 0.185 1.00 0.21 O ATOM 206 CB THR A 71 5.344 8.673 -1.209 1.00 0.36 C ATOM 207 OG1 THR A 71 4.133 9.342 -0.837 1.00 0.90 O ATOM 208 CG2 THR A 71 5.121 7.840 -2.462 1.00 0.85 C ATOM 0 H THR A 71 6.496 6.253 -1.292 1.00 0.35 H new ATOM 0 HA THR A 71 6.362 8.453 0.672 1.00 0.26 H new ATOM 0 HB THR A 71 6.108 9.418 -1.431 1.00 0.36 H new ATOM 0 HG1 THR A 71 3.820 9.892 -1.585 1.00 0.90 H new ATOM 0 HG21 THR A 71 4.761 8.482 -3.266 1.00 0.85 H new ATOM 0 HG22 THR A 71 6.060 7.375 -2.762 1.00 0.85 H new ATOM 0 HG23 THR A 71 4.382 7.066 -2.257 1.00 0.85 H new ATOM 216 N SER A 72 4.351 7.663 1.842 1.00 0.22 N ATOM 217 CA SER A 72 3.336 7.086 2.711 1.00 0.29 C ATOM 218 C SER A 72 1.960 7.114 2.067 1.00 0.27 C ATOM 219 O SER A 72 1.225 6.128 2.122 1.00 0.31 O ATOM 220 CB SER A 72 3.303 7.833 4.044 1.00 0.40 C ATOM 221 OG SER A 72 4.544 7.724 4.721 1.00 1.42 O ATOM 0 H SER A 72 4.776 8.514 2.210 1.00 0.22 H new ATOM 0 HA SER A 72 3.601 6.043 2.883 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.071 8.884 3.870 1.00 0.40 H new ATOM 0 HB3 SER A 72 2.507 7.431 4.670 1.00 0.40 H new ATOM 0 HG SER A 72 4.498 8.212 5.570 1.00 1.42 H new ATOM 227 N GLY A 73 1.619 8.238 1.449 1.00 0.27 N ATOM 228 CA GLY A 73 0.309 8.380 0.848 1.00 0.32 C ATOM 229 C GLY A 73 0.079 7.388 -0.268 1.00 0.28 C ATOM 230 O GLY A 73 -1.037 6.905 -0.459 1.00 0.32 O ATOM 0 H GLY A 73 2.226 9.052 1.354 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.456 8.246 1.613 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.198 9.392 0.460 1.00 0.32 H new ATOM 234 N ASN A 74 1.141 7.058 -0.990 1.00 0.25 N ATOM 235 CA ASN A 74 1.034 6.125 -2.100 1.00 0.26 C ATOM 236 C ASN A 74 0.749 4.720 -1.586 1.00 0.21 C ATOM 237 O ASN A 74 -0.068 4.008 -2.155 1.00 0.24 O ATOM 238 CB ASN A 74 2.306 6.134 -2.954 1.00 0.33 C ATOM 239 CG ASN A 74 2.108 5.431 -4.284 1.00 0.89 C ATOM 240 OD1 ASN A 74 0.989 5.325 -4.787 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.196 4.978 -4.880 1.00 1.45 N ATOM 0 H ASN A 74 2.080 7.421 -0.828 1.00 0.25 H new ATOM 0 HA ASN A 74 0.203 6.444 -2.730 1.00 0.26 H new ATOM 0 HB2 ASN A 74 2.615 7.164 -3.132 1.00 0.33 H new ATOM 0 HB3 ASN A 74 3.113 5.649 -2.405 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.127 4.521 -5.789 1.00 1.45 H new ATOM 0 HD22 ASN A 74 4.106 5.085 -4.431 1.00 1.45 H new ATOM 248 N LEU A 75 1.404 4.337 -0.492 1.00 0.18 N ATOM 249 CA LEU A 75 1.219 3.000 0.073 1.00 0.18 C ATOM 250 C LEU A 75 -0.109 2.915 0.828 1.00 0.16 C ATOM 251 O LEU A 75 -0.761 1.876 0.829 1.00 0.19 O ATOM 252 CB LEU A 75 2.390 2.653 1.002 1.00 0.22 C ATOM 253 CG LEU A 75 2.536 1.184 1.425 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.790 0.932 2.722 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.044 0.241 0.340 1.00 0.36 C ATOM 0 H LEU A 75 2.062 4.927 0.018 1.00 0.18 H new ATOM 0 HA LEU A 75 1.194 2.277 -0.742 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.314 2.957 0.510 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.296 3.257 1.904 1.00 0.22 H new ATOM 0 HG LEU A 75 3.596 0.986 1.582 1.00 0.22 H new ATOM 0 HD11 LEU A 75 1.903 -0.113 3.009 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.198 1.570 3.506 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.733 1.158 2.584 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.162 -0.790 0.673 1.00 0.36 H new ATOM 0 HD22 LEU A 75 0.992 0.438 0.136 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.625 0.397 -0.569 1.00 0.36 H new ATOM 267 N LYS A 76 -0.510 4.006 1.470 1.00 0.16 N ATOM 268 CA LYS A 76 -1.790 4.040 2.170 1.00 0.21 C ATOM 269 C LYS A 76 -2.939 3.900 1.180 1.00 0.18 C ATOM 270 O LYS A 76 -3.855 3.108 1.391 1.00 0.19 O ATOM 271 CB LYS A 76 -1.933 5.326 2.990 1.00 0.32 C ATOM 272 CG LYS A 76 -1.010 5.411 4.205 1.00 1.06 C ATOM 273 CD LYS A 76 -1.307 4.326 5.236 1.00 0.95 C ATOM 274 CE LYS A 76 -0.455 3.081 5.020 1.00 1.26 C ATOM 275 NZ LYS A 76 -0.883 1.959 5.897 1.00 1.93 N ATOM 0 H LYS A 76 0.027 4.872 1.521 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.824 3.198 2.861 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -1.737 6.179 2.341 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -2.966 5.413 3.328 1.00 0.32 H new ATOM 0 HG2 LYS A 76 0.026 5.324 3.878 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -1.116 6.391 4.671 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.127 4.719 6.237 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.362 4.056 5.184 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -0.521 2.772 3.977 1.00 1.26 H new ATOM 0 HE3 LYS A 76 0.591 3.318 5.217 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -0.279 1.131 5.720 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -0.796 2.245 6.893 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -1.873 1.716 5.692 1.00 1.93 H new ATOM 289 N ARG A 77 -2.874 4.656 0.092 1.00 0.19 N ATOM 290 CA ARG A 77 -3.836 4.532 -0.994 1.00 0.22 C ATOM 291 C ARG A 77 -3.772 3.122 -1.582 1.00 0.19 C ATOM 292 O ARG A 77 -4.794 2.496 -1.879 1.00 0.23 O ATOM 293 CB ARG A 77 -3.482 5.555 -2.063 1.00 0.30 C ATOM 294 CG ARG A 77 -4.364 5.525 -3.294 1.00 1.10 C ATOM 295 CD ARG A 77 -3.705 6.308 -4.411 1.00 1.76 C ATOM 296 NE ARG A 77 -3.319 7.650 -3.974 1.00 2.34 N ATOM 297 CZ ARG A 77 -2.184 8.253 -4.331 1.00 3.09 C ATOM 298 NH1 ARG A 77 -1.379 7.695 -5.227 1.00 3.40 N ATOM 299 NH2 ARG A 77 -1.860 9.420 -3.795 1.00 3.92 N ATOM 0 H ARG A 77 -2.159 5.367 -0.062 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.846 4.710 -0.625 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.532 6.551 -1.623 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.449 5.394 -2.371 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.532 4.495 -3.608 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.341 5.951 -3.064 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -2.823 5.771 -4.761 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -4.389 6.383 -5.256 1.00 1.76 H new ATOM 0 HE ARG A 77 -3.957 8.155 -3.359 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -1.627 6.799 -5.647 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -0.513 8.162 -5.495 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -2.478 9.856 -3.111 1.00 3.92 H new ATOM 0 HH22 ARG A 77 -0.993 9.883 -4.067 1.00 3.92 H new ATOM 313 N HIS A 78 -2.543 2.646 -1.725 1.00 0.17 N ATOM 314 CA HIS A 78 -2.241 1.329 -2.263 1.00 0.21 C ATOM 315 C HIS A 78 -2.906 0.226 -1.435 1.00 0.17 C ATOM 316 O HIS A 78 -3.527 -0.683 -1.978 1.00 0.20 O ATOM 317 CB HIS A 78 -0.716 1.158 -2.262 1.00 0.26 C ATOM 318 CG HIS A 78 -0.207 -0.053 -2.962 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.024 -0.128 -4.320 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.214 -1.235 -2.455 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.492 -1.323 -4.603 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.660 -2.046 -3.501 1.00 0.35 N ATOM 0 H HIS A 78 -1.712 3.176 -1.465 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.632 1.247 -3.277 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.269 2.038 -2.724 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.372 1.131 -1.228 1.00 0.26 H new ATOM 0 HD2 HIS A 78 0.206 -1.507 -1.410 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.741 -1.660 -5.598 1.00 0.49 H new ATOM 0 HE2 HIS A 78 1.035 -2.992 -3.433 1.00 0.35 H new ATOM 330 N LEU A 79 -2.781 0.311 -0.121 1.00 0.18 N ATOM 331 CA LEU A 79 -3.314 -0.718 0.756 1.00 0.21 C ATOM 332 C LEU A 79 -4.793 -0.505 1.049 1.00 0.21 C ATOM 333 O LEU A 79 -5.485 -1.433 1.470 1.00 0.25 O ATOM 334 CB LEU A 79 -2.510 -0.792 2.052 1.00 0.32 C ATOM 335 CG LEU A 79 -1.052 -1.218 1.872 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.422 -1.520 3.218 1.00 0.51 C ATOM 337 CD2 LEU A 79 -0.943 -2.425 0.944 1.00 0.48 C ATOM 0 H LEU A 79 -2.316 1.080 0.361 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.221 -1.671 0.234 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.533 0.185 2.535 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -2.999 -1.493 2.728 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.511 -0.392 1.411 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.615 -1.822 3.075 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.457 -0.629 3.844 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -0.971 -2.327 3.704 1.00 0.51 H new ATOM 0 HD21 LEU A 79 0.104 -2.706 0.834 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.500 -3.261 1.367 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.355 -2.171 -0.033 1.00 0.48 H new ATOM 349 N ARG A 80 -5.280 0.711 0.827 1.00 0.23 N ATOM 350 CA ARG A 80 -6.705 0.984 0.965 1.00 0.29 C ATOM 351 C ARG A 80 -7.491 0.143 -0.034 1.00 0.25 C ATOM 352 O ARG A 80 -8.459 -0.526 0.328 1.00 0.36 O ATOM 353 CB ARG A 80 -7.015 2.473 0.760 1.00 0.40 C ATOM 354 CG ARG A 80 -8.503 2.789 0.826 1.00 0.84 C ATOM 355 CD ARG A 80 -8.794 4.249 0.524 1.00 1.12 C ATOM 356 NE ARG A 80 -8.326 5.140 1.584 1.00 1.84 N ATOM 357 CZ ARG A 80 -8.335 6.470 1.494 1.00 2.49 C ATOM 358 NH1 ARG A 80 -8.784 7.058 0.392 1.00 2.61 N ATOM 359 NH2 ARG A 80 -7.907 7.212 2.506 1.00 3.41 N ATOM 0 H ARG A 80 -4.716 1.515 0.554 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.003 0.719 1.979 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.492 3.054 1.519 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -6.625 2.789 -0.208 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -9.038 2.159 0.115 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -8.881 2.543 1.818 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -8.317 4.525 -0.416 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -9.867 4.382 0.388 1.00 1.12 H new ATOM 0 HE ARG A 80 -7.972 4.719 2.443 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -9.122 6.492 -0.386 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -8.791 8.076 0.323 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -7.569 6.766 3.358 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -7.916 8.229 2.432 1.00 3.41 H new ATOM 373 N ILE A 81 -7.050 0.153 -1.288 1.00 0.21 N ATOM 374 CA ILE A 81 -7.703 -0.634 -2.326 1.00 0.27 C ATOM 375 C ILE A 81 -7.452 -2.129 -2.103 1.00 0.25 C ATOM 376 O ILE A 81 -8.291 -2.965 -2.445 1.00 0.36 O ATOM 377 CB ILE A 81 -7.255 -0.208 -3.748 1.00 0.43 C ATOM 378 CG1 ILE A 81 -8.064 -0.954 -4.813 1.00 1.35 C ATOM 379 CG2 ILE A 81 -5.764 -0.439 -3.951 1.00 1.13 C ATOM 380 CD1 ILE A 81 -7.717 -0.548 -6.229 1.00 1.83 C ATOM 0 H ILE A 81 -6.247 0.695 -1.608 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.774 -0.443 -2.256 1.00 0.27 H new ATOM 0 HB ILE A 81 -7.445 0.860 -3.851 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.898 -2.025 -4.700 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -9.126 -0.776 -4.642 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -5.482 -0.130 -4.958 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -5.203 0.145 -3.222 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -5.539 -1.497 -3.819 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -8.328 -1.116 -6.930 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -7.910 0.517 -6.360 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.663 -0.752 -6.418 1.00 1.83 H new ATOM 392 N HIS A 82 -6.305 -2.456 -1.497 1.00 0.20 N ATOM 393 CA HIS A 82 -6.015 -3.833 -1.095 1.00 0.26 C ATOM 394 C HIS A 82 -7.013 -4.297 -0.038 1.00 0.33 C ATOM 395 O HIS A 82 -7.333 -5.478 0.054 1.00 0.45 O ATOM 396 CB HIS A 82 -4.589 -3.965 -0.538 1.00 0.27 C ATOM 397 CG HIS A 82 -3.555 -4.312 -1.567 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.368 -5.579 -2.082 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.633 -3.525 -2.178 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.364 -5.514 -2.970 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.900 -4.297 -3.068 1.00 0.35 N ATOM 0 H HIS A 82 -5.567 -1.788 -1.276 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.101 -4.460 -1.983 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.309 -3.026 -0.061 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.584 -4.730 0.238 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.493 -2.469 -2.000 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.989 -6.358 -3.530 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -1.148 -3.977 -3.678 1.00 0.35 H new ATOM 409 N SER A 83 -7.507 -3.351 0.750 1.00 0.37 N ATOM 410 CA SER A 83 -8.450 -3.655 1.813 1.00 0.51 C ATOM 411 C SER A 83 -9.884 -3.682 1.286 1.00 0.53 C ATOM 412 O SER A 83 -10.832 -3.868 2.048 1.00 0.71 O ATOM 413 CB SER A 83 -8.312 -2.626 2.940 1.00 0.68 C ATOM 414 OG SER A 83 -6.984 -2.608 3.451 1.00 1.21 O ATOM 0 H SER A 83 -7.268 -2.363 0.671 1.00 0.37 H new ATOM 0 HA SER A 83 -8.221 -4.646 2.205 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.576 -1.636 2.568 1.00 0.68 H new ATOM 0 HB3 SER A 83 -9.011 -2.863 3.742 1.00 0.68 H new ATOM 0 HG SER A 83 -6.400 -2.129 2.827 1.00 1.21 H new