USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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= 0.898 USER MOD Set 1.2: A 65 CYS SG : rot -140:sc= 0.559 USER MOD Set 1.3: A 78 HIS : no HD1:sc= 0.0901 X(o=1.6,f=1.2) USER MOD Set 1.4: A 82 HIS : no HD1:sc= 0.0468 K(o=1.6,f=0.46) 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= 0.0233 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0.00045 USER MOD Single : A 74 ASN : amide:sc= -0.941 K(o=-0.94,f=-2.3) USER MOD Single : A 76 LYS NZ :NH3+ -159:sc= -0.0129 (180deg=-0.216) USER MOD Single : A 83 SER OG : rot 86:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 60 7.679 1.885 2.111 1.00 0.38 N ATOM 23 CA LEU A 60 6.718 1.159 2.926 1.00 0.29 C ATOM 24 C LEU A 60 6.301 -0.127 2.243 1.00 0.31 C ATOM 25 O LEU A 60 5.988 -0.132 1.059 1.00 0.52 O ATOM 26 CB LEU A 60 5.486 2.013 3.227 1.00 0.29 C ATOM 27 CG LEU A 60 5.746 3.276 4.045 1.00 0.35 C ATOM 28 CD1 LEU A 60 4.432 3.970 4.366 1.00 0.50 C ATOM 29 CD2 LEU A 60 6.503 2.943 5.324 1.00 0.51 C ATOM 0 HA LEU A 60 7.205 0.917 3.870 1.00 0.29 H new ATOM 0 HB2 LEU A 60 5.026 2.301 2.282 1.00 0.29 H new ATOM 0 HB3 LEU A 60 4.761 1.398 3.760 1.00 0.29 H new ATOM 0 HG LEU A 60 6.363 3.952 3.454 1.00 0.35 H new ATOM 0 HD11 LEU A 60 4.629 4.869 4.950 1.00 0.50 H new ATOM 0 HD12 LEU A 60 3.928 4.242 3.439 1.00 0.50 H new ATOM 0 HD13 LEU A 60 3.796 3.297 4.940 1.00 0.50 H new ATOM 0 HD21 LEU A 60 6.678 3.857 5.892 1.00 0.51 H new ATOM 0 HD22 LEU A 60 5.915 2.249 5.925 1.00 0.51 H new ATOM 0 HD23 LEU A 60 7.459 2.484 5.072 1.00 0.51 H new ATOM 41 N LYS A 61 6.274 -1.204 3.002 1.00 0.26 N ATOM 42 CA LYS A 61 6.060 -2.531 2.445 1.00 0.29 C ATOM 43 C LYS A 61 4.582 -2.816 2.185 1.00 0.27 C ATOM 44 O LYS A 61 3.741 -2.653 3.070 1.00 0.38 O ATOM 45 CB LYS A 61 6.608 -3.584 3.414 1.00 0.46 C ATOM 46 CG LYS A 61 6.431 -5.017 2.933 1.00 0.83 C ATOM 47 CD LYS A 61 7.548 -5.436 1.994 1.00 1.03 C ATOM 48 CE LYS A 61 8.860 -5.604 2.741 1.00 1.48 C ATOM 49 NZ LYS A 61 9.858 -6.360 1.945 1.00 1.99 N ATOM 0 H LYS A 61 6.398 -1.189 4.014 1.00 0.26 H new ATOM 0 HA LYS A 61 6.583 -2.574 1.490 1.00 0.29 H new ATOM 0 HB2 LYS A 61 7.669 -3.395 3.579 1.00 0.46 H new ATOM 0 HB3 LYS A 61 6.111 -3.471 4.377 1.00 0.46 H new ATOM 0 HG2 LYS A 61 6.406 -5.688 3.791 1.00 0.83 H new ATOM 0 HG3 LYS A 61 5.472 -5.114 2.424 1.00 0.83 H new ATOM 0 HD2 LYS A 61 7.283 -6.373 1.504 1.00 1.03 H new ATOM 0 HD3 LYS A 61 7.666 -4.689 1.209 1.00 1.03 H new ATOM 0 HE2 LYS A 61 9.263 -4.623 2.991 1.00 1.48 H new ATOM 0 HE3 LYS A 61 8.678 -6.123 3.682 1.00 1.48 H new ATOM 0 HZ1 LYS A 61 10.739 -6.453 2.490 1.00 1.99 H new ATOM 0 HZ2 LYS A 61 9.484 -7.306 1.728 1.00 1.99 H new ATOM 0 HZ3 LYS A 61 10.052 -5.852 1.058 1.00 1.99 H new ATOM 63 N CYS A 62 4.276 -3.248 0.967 1.00 0.23 N ATOM 64 CA CYS A 62 2.984 -3.815 0.672 1.00 0.24 C ATOM 65 C CYS A 62 3.078 -5.304 0.896 1.00 0.27 C ATOM 66 O CYS A 62 3.572 -6.015 0.034 1.00 0.33 O ATOM 67 CB CYS A 62 2.551 -3.569 -0.778 1.00 0.26 C ATOM 68 SG CYS A 62 0.955 -4.352 -1.124 1.00 0.46 S ATOM 0 H CYS A 62 4.914 -3.212 0.172 1.00 0.23 H new ATOM 0 HA CYS A 62 2.245 -3.342 1.319 1.00 0.24 H new ATOM 0 HB2 CYS A 62 2.481 -2.497 -0.963 1.00 0.26 H new ATOM 0 HB3 CYS A 62 3.307 -3.961 -1.458 1.00 0.26 H new ATOM 0 HG CYS A 62 0.937 -4.775 -2.353 1.00 0.46 H new ATOM 73 N ARG A 63 2.619 -5.776 2.038 1.00 0.46 N ATOM 74 CA ARG A 63 2.793 -7.177 2.391 1.00 0.55 C ATOM 75 C ARG A 63 2.054 -8.102 1.429 1.00 0.45 C ATOM 76 O ARG A 63 2.439 -9.256 1.255 1.00 0.52 O ATOM 77 CB ARG A 63 2.344 -7.434 3.823 1.00 0.77 C ATOM 78 CG ARG A 63 3.199 -6.717 4.854 1.00 1.41 C ATOM 79 CD ARG A 63 3.093 -7.390 6.208 1.00 1.67 C ATOM 80 NE ARG A 63 3.447 -8.802 6.114 1.00 2.32 N ATOM 81 CZ ARG A 63 2.772 -9.779 6.705 1.00 2.91 C ATOM 82 NH1 ARG A 63 1.773 -9.492 7.524 1.00 3.00 N ATOM 83 NH2 ARG A 63 3.111 -11.042 6.486 1.00 3.86 N ATOM 0 H ARG A 63 2.126 -5.218 2.735 1.00 0.46 H new ATOM 0 HA ARG A 63 3.857 -7.399 2.311 1.00 0.55 H new ATOM 0 HB2 ARG A 63 1.307 -7.116 3.935 1.00 0.77 H new ATOM 0 HB3 ARG A 63 2.371 -8.506 4.019 1.00 0.77 H new ATOM 0 HG2 ARG A 63 4.239 -6.709 4.528 1.00 1.41 H new ATOM 0 HG3 ARG A 63 2.883 -5.677 4.935 1.00 1.41 H new ATOM 0 HD2 ARG A 63 3.752 -6.892 6.919 1.00 1.67 H new ATOM 0 HD3 ARG A 63 2.077 -7.290 6.590 1.00 1.67 H new ATOM 0 HE ARG A 63 4.265 -9.054 5.559 1.00 2.32 H new ATOM 0 HH11 ARG A 63 1.522 -8.519 7.701 1.00 3.00 H new ATOM 0 HH12 ARG A 63 1.254 -10.243 7.978 1.00 3.00 H new ATOM 0 HH21 ARG A 63 3.889 -11.261 5.864 1.00 3.86 H new ATOM 0 HH22 ARG A 63 2.593 -11.795 6.939 1.00 3.86 H new ATOM 97 N GLU A 64 1.012 -7.586 0.788 1.00 0.38 N ATOM 98 CA GLU A 64 0.238 -8.382 -0.157 1.00 0.35 C ATOM 99 C GLU A 64 0.972 -8.541 -1.488 1.00 0.30 C ATOM 100 O GLU A 64 0.808 -9.550 -2.173 1.00 0.40 O ATOM 101 CB GLU A 64 -1.140 -7.760 -0.388 1.00 0.43 C ATOM 102 CG GLU A 64 -1.980 -7.666 0.875 1.00 0.62 C ATOM 103 CD GLU A 64 -2.072 -8.990 1.612 1.00 1.39 C ATOM 104 OE1 GLU A 64 -2.596 -9.962 1.030 1.00 2.18 O ATOM 105 OE2 GLU A 64 -1.619 -9.068 2.775 1.00 1.91 O ATOM 0 H GLU A 64 0.685 -6.627 0.904 1.00 0.38 H new ATOM 0 HA GLU A 64 0.109 -9.373 0.279 1.00 0.35 H new ATOM 0 HB2 GLU A 64 -1.014 -6.762 -0.807 1.00 0.43 H new ATOM 0 HB3 GLU A 64 -1.677 -8.351 -1.130 1.00 0.43 H new ATOM 0 HG2 GLU A 64 -1.551 -6.914 1.538 1.00 0.62 H new ATOM 0 HG3 GLU A 64 -2.983 -7.328 0.616 1.00 0.62 H new ATOM 112 N CYS A 65 1.772 -7.548 -1.861 1.00 0.22 N ATOM 113 CA CYS A 65 2.544 -7.621 -3.091 1.00 0.23 C ATOM 114 C CYS A 65 3.973 -8.075 -2.817 1.00 0.24 C ATOM 115 O CYS A 65 4.534 -8.885 -3.550 1.00 0.32 O ATOM 116 CB CYS A 65 2.573 -6.256 -3.765 1.00 0.22 C ATOM 117 SG CYS A 65 1.027 -5.751 -4.518 1.00 0.32 S ATOM 0 H CYS A 65 1.901 -6.687 -1.330 1.00 0.22 H new ATOM 0 HA CYS A 65 2.066 -8.350 -3.746 1.00 0.23 H new ATOM 0 HB2 CYS A 65 2.861 -5.508 -3.026 1.00 0.22 H new ATOM 0 HB3 CYS A 65 3.348 -6.262 -4.531 1.00 0.22 H new ATOM 0 HG CYS A 65 1.269 -5.160 -5.651 1.00 0.32 H new ATOM 122 N GLY A 66 4.545 -7.546 -1.748 1.00 0.22 N ATOM 123 CA GLY A 66 5.912 -7.866 -1.396 1.00 0.30 C ATOM 124 C GLY A 66 6.845 -6.754 -1.804 1.00 0.30 C ATOM 125 O GLY A 66 8.066 -6.866 -1.694 1.00 0.40 O ATOM 0 H GLY A 66 4.083 -6.895 -1.113 1.00 0.22 H new ATOM 0 HA2 GLY A 66 5.986 -8.033 -0.321 1.00 0.30 H new ATOM 0 HA3 GLY A 66 6.210 -8.794 -1.884 1.00 0.30 H new ATOM 129 N LYS A 67 6.247 -5.669 -2.266 1.00 0.26 N ATOM 130 CA LYS A 67 6.968 -4.521 -2.748 1.00 0.29 C ATOM 131 C LYS A 67 6.824 -3.394 -1.748 1.00 0.31 C ATOM 132 O LYS A 67 6.205 -3.564 -0.706 1.00 0.65 O ATOM 133 CB LYS A 67 6.437 -4.105 -4.115 1.00 0.42 C ATOM 134 CG LYS A 67 5.002 -3.612 -4.105 1.00 0.58 C ATOM 135 CD LYS A 67 4.435 -3.661 -5.503 1.00 0.70 C ATOM 136 CE LYS A 67 3.227 -2.761 -5.676 1.00 0.89 C ATOM 137 NZ LYS A 67 2.945 -2.499 -7.113 1.00 1.28 N ATOM 0 H LYS A 67 5.233 -5.567 -2.314 1.00 0.26 H new ATOM 0 HA LYS A 67 8.024 -4.767 -2.859 1.00 0.29 H new ATOM 0 HB2 LYS A 67 7.076 -3.318 -4.516 1.00 0.42 H new ATOM 0 HB3 LYS A 67 6.512 -4.954 -4.795 1.00 0.42 H new ATOM 0 HG2 LYS A 67 4.401 -4.229 -3.437 1.00 0.58 H new ATOM 0 HG3 LYS A 67 4.961 -2.593 -3.721 1.00 0.58 H new ATOM 0 HD2 LYS A 67 5.207 -3.367 -6.214 1.00 0.70 H new ATOM 0 HD3 LYS A 67 4.156 -4.687 -5.742 1.00 0.70 H new ATOM 0 HE2 LYS A 67 2.357 -3.225 -5.212 1.00 0.89 H new ATOM 0 HE3 LYS A 67 3.398 -1.817 -5.159 1.00 0.89 H new ATOM 0 HZ1 LYS A 67 2.113 -1.881 -7.196 1.00 1.28 H new ATOM 0 HZ2 LYS A 67 3.767 -2.034 -7.549 1.00 1.28 H new ATOM 0 HZ3 LYS A 67 2.758 -3.399 -7.600 1.00 1.28 H new ATOM 151 N GLN A 68 7.389 -2.261 -2.075 1.00 0.34 N ATOM 152 CA GLN A 68 7.442 -1.122 -1.165 1.00 0.33 C ATOM 153 C GLN A 68 7.132 0.168 -1.905 1.00 0.35 C ATOM 154 O GLN A 68 7.179 0.206 -3.135 1.00 0.45 O ATOM 155 CB GLN A 68 8.815 -1.024 -0.498 1.00 0.48 C ATOM 156 CG GLN A 68 9.167 -2.241 0.340 1.00 1.24 C ATOM 157 CD GLN A 68 10.453 -2.066 1.115 1.00 1.31 C ATOM 158 OE1 GLN A 68 11.537 -2.370 0.622 1.00 1.77 O ATOM 159 NE2 GLN A 68 10.336 -1.595 2.345 1.00 1.50 N ATOM 0 H GLN A 68 7.829 -2.091 -2.979 1.00 0.34 H new ATOM 0 HA GLN A 68 6.689 -1.274 -0.392 1.00 0.33 H new ATOM 0 HB2 GLN A 68 9.576 -0.889 -1.267 1.00 0.48 H new ATOM 0 HB3 GLN A 68 8.841 -0.137 0.135 1.00 0.48 H new ATOM 0 HG2 GLN A 68 8.353 -2.445 1.036 1.00 1.24 H new ATOM 0 HG3 GLN A 68 9.256 -3.111 -0.310 1.00 1.24 H new ATOM 0 HE21 GLN A 68 9.416 -1.355 2.714 1.00 1.50 H new ATOM 0 HE22 GLN A 68 11.166 -1.471 2.925 1.00 1.50 H new ATOM 168 N PHE A 69 6.814 1.215 -1.154 1.00 0.33 N ATOM 169 CA PHE A 69 6.449 2.493 -1.742 1.00 0.39 C ATOM 170 C PHE A 69 7.186 3.624 -1.070 1.00 0.49 C ATOM 171 O PHE A 69 7.215 3.724 0.150 1.00 0.87 O ATOM 172 CB PHE A 69 4.947 2.730 -1.649 1.00 0.41 C ATOM 173 CG PHE A 69 4.198 2.196 -2.829 1.00 0.40 C ATOM 174 CD1 PHE A 69 3.831 0.864 -2.894 1.00 0.41 C ATOM 175 CD2 PHE A 69 3.861 3.033 -3.879 1.00 0.51 C ATOM 176 CE1 PHE A 69 3.141 0.375 -3.981 1.00 0.49 C ATOM 177 CE2 PHE A 69 3.170 2.550 -4.972 1.00 0.59 C ATOM 178 CZ PHE A 69 2.809 1.219 -5.022 1.00 0.55 C ATOM 0 H PHE A 69 6.802 1.202 -0.134 1.00 0.33 H new ATOM 0 HA PHE A 69 6.733 2.463 -2.794 1.00 0.39 H new ATOM 0 HB2 PHE A 69 4.566 2.262 -0.741 1.00 0.41 H new ATOM 0 HB3 PHE A 69 4.758 3.800 -1.559 1.00 0.41 H new ATOM 0 HD1 PHE A 69 4.089 0.199 -2.083 1.00 0.41 H new ATOM 0 HD2 PHE A 69 4.142 4.075 -3.843 1.00 0.51 H new ATOM 0 HE1 PHE A 69 2.860 -0.667 -4.019 1.00 0.49 H new ATOM 0 HE2 PHE A 69 2.913 3.212 -5.786 1.00 0.59 H new ATOM 0 HZ PHE A 69 2.267 0.838 -5.875 1.00 0.55 H new ATOM 188 N THR A 70 7.764 4.472 -1.893 1.00 0.41 N ATOM 189 CA THR A 70 8.616 5.551 -1.438 1.00 0.50 C ATOM 190 C THR A 70 7.844 6.621 -0.665 1.00 0.38 C ATOM 191 O THR A 70 8.407 7.323 0.173 1.00 0.51 O ATOM 192 CB THR A 70 9.293 6.197 -2.647 1.00 0.73 C ATOM 193 OG1 THR A 70 9.599 5.184 -3.617 1.00 1.77 O ATOM 194 CG2 THR A 70 10.562 6.902 -2.228 1.00 1.10 C ATOM 0 H THR A 70 7.655 4.432 -2.906 1.00 0.41 H new ATOM 0 HA THR A 70 9.353 5.123 -0.758 1.00 0.50 H new ATOM 0 HB THR A 70 8.616 6.931 -3.083 1.00 0.73 H new ATOM 0 HG1 THR A 70 10.032 5.595 -4.394 1.00 1.77 H new ATOM 0 HG21 THR A 70 11.031 7.356 -3.101 1.00 1.10 H new ATOM 0 HG22 THR A 70 10.324 7.677 -1.499 1.00 1.10 H new ATOM 0 HG23 THR A 70 11.248 6.182 -1.781 1.00 1.10 H new ATOM 202 N THR A 71 6.559 6.749 -0.960 1.00 0.35 N ATOM 203 CA THR A 71 5.730 7.755 -0.323 1.00 0.26 C ATOM 204 C THR A 71 4.663 7.090 0.542 1.00 0.20 C ATOM 205 O THR A 71 3.959 6.179 0.098 1.00 0.21 O ATOM 206 CB THR A 71 5.070 8.657 -1.384 1.00 0.36 C ATOM 207 OG1 THR A 71 6.073 9.134 -2.292 1.00 0.90 O ATOM 208 CG2 THR A 71 4.367 9.841 -0.739 1.00 0.85 C ATOM 0 H THR A 71 6.069 6.166 -1.639 1.00 0.35 H new ATOM 0 HA THR A 71 6.362 8.373 0.314 1.00 0.26 H new ATOM 0 HB THR A 71 4.326 8.069 -1.921 1.00 0.36 H new ATOM 0 HG1 THR A 71 5.656 9.707 -2.969 1.00 0.90 H new ATOM 0 HG21 THR A 71 3.911 10.459 -1.513 1.00 0.85 H new ATOM 0 HG22 THR A 71 3.594 9.480 -0.061 1.00 0.85 H new ATOM 0 HG23 THR A 71 5.091 10.434 -0.181 1.00 0.85 H new ATOM 216 N SER A 72 4.573 7.560 1.786 1.00 0.22 N ATOM 217 CA SER A 72 3.666 7.004 2.785 1.00 0.29 C ATOM 218 C SER A 72 2.218 7.015 2.305 1.00 0.27 C ATOM 219 O SER A 72 1.504 6.023 2.452 1.00 0.31 O ATOM 220 CB SER A 72 3.783 7.794 4.088 1.00 0.40 C ATOM 221 OG SER A 72 5.139 7.937 4.475 1.00 1.42 O ATOM 0 H SER A 72 5.131 8.342 2.129 1.00 0.22 H new ATOM 0 HA SER A 72 3.954 5.966 2.953 1.00 0.29 H new ATOM 0 HB2 SER A 72 3.331 8.778 3.963 1.00 0.40 H new ATOM 0 HB3 SER A 72 3.228 7.286 4.877 1.00 0.40 H new ATOM 0 HG SER A 72 5.189 8.447 5.310 1.00 1.42 H new ATOM 227 N GLY A 73 1.792 8.139 1.733 1.00 0.27 N ATOM 228 CA GLY A 73 0.433 8.247 1.237 1.00 0.32 C ATOM 229 C GLY A 73 0.163 7.283 0.105 1.00 0.28 C ATOM 230 O GLY A 73 -0.939 6.750 -0.014 1.00 0.32 O ATOM 0 H GLY A 73 2.363 8.974 1.605 1.00 0.27 H new ATOM 0 HA2 GLY A 73 -0.266 8.055 2.051 1.00 0.32 H new ATOM 0 HA3 GLY A 73 0.252 9.266 0.896 1.00 0.32 H new ATOM 234 N ASN A 74 1.180 7.044 -0.714 1.00 0.25 N ATOM 235 CA ASN A 74 1.054 6.138 -1.847 1.00 0.26 C ATOM 236 C ASN A 74 0.756 4.724 -1.379 1.00 0.21 C ATOM 237 O ASN A 74 -0.126 4.068 -1.921 1.00 0.24 O ATOM 238 CB ASN A 74 2.322 6.142 -2.713 1.00 0.33 C ATOM 239 CG ASN A 74 2.461 7.404 -3.542 1.00 0.89 C ATOM 240 OD1 ASN A 74 2.060 8.484 -3.120 1.00 1.81 O ATOM 241 ND2 ASN A 74 3.015 7.272 -4.737 1.00 1.45 N ATOM 0 H ASN A 74 2.103 7.467 -0.614 1.00 0.25 H new ATOM 0 HA ASN A 74 0.222 6.494 -2.454 1.00 0.26 H new ATOM 0 HB2 ASN A 74 3.196 6.036 -2.070 1.00 0.33 H new ATOM 0 HB3 ASN A 74 2.307 5.277 -3.376 1.00 0.33 H new ATOM 0 HD21 ASN A 74 3.121 8.086 -5.343 1.00 1.45 H new ATOM 0 HD22 ASN A 74 3.336 6.357 -5.052 1.00 1.45 H new ATOM 248 N LEU A 75 1.478 4.271 -0.359 1.00 0.18 N ATOM 249 CA LEU A 75 1.305 2.916 0.159 1.00 0.18 C ATOM 250 C LEU A 75 -0.016 2.806 0.914 1.00 0.16 C ATOM 251 O LEU A 75 -0.712 1.798 0.822 1.00 0.19 O ATOM 252 CB LEU A 75 2.476 2.551 1.079 1.00 0.22 C ATOM 253 CG LEU A 75 2.704 1.056 1.342 1.00 0.22 C ATOM 254 CD1 LEU A 75 1.907 0.598 2.548 1.00 0.38 C ATOM 255 CD2 LEU A 75 2.343 0.226 0.123 1.00 0.36 C ATOM 0 H LEU A 75 2.188 4.820 0.125 1.00 0.18 H new ATOM 0 HA LEU A 75 1.287 2.218 -0.678 1.00 0.18 H new ATOM 0 HB2 LEU A 75 3.388 2.964 0.649 1.00 0.22 H new ATOM 0 HB3 LEU A 75 2.323 3.046 2.038 1.00 0.22 H new ATOM 0 HG LEU A 75 3.764 0.910 1.550 1.00 0.22 H new ATOM 0 HD11 LEU A 75 2.082 -0.464 2.718 1.00 0.38 H new ATOM 0 HD12 LEU A 75 2.220 1.162 3.427 1.00 0.38 H new ATOM 0 HD13 LEU A 75 0.845 0.766 2.368 1.00 0.38 H new ATOM 0 HD21 LEU A 75 2.514 -0.829 0.337 1.00 0.36 H new ATOM 0 HD22 LEU A 75 1.293 0.380 -0.124 1.00 0.36 H new ATOM 0 HD23 LEU A 75 2.963 0.530 -0.721 1.00 0.36 H new ATOM 267 N LYS A 76 -0.364 3.857 1.649 1.00 0.16 N ATOM 268 CA LYS A 76 -1.615 3.882 2.397 1.00 0.21 C ATOM 269 C LYS A 76 -2.799 3.792 1.438 1.00 0.18 C ATOM 270 O LYS A 76 -3.684 2.955 1.609 1.00 0.19 O ATOM 271 CB LYS A 76 -1.700 5.155 3.243 1.00 0.32 C ATOM 272 CG LYS A 76 -2.806 5.142 4.291 1.00 1.06 C ATOM 273 CD LYS A 76 -2.605 4.038 5.323 1.00 0.95 C ATOM 274 CE LYS A 76 -3.392 2.778 4.983 1.00 1.26 C ATOM 275 NZ LYS A 76 -4.860 2.985 5.115 1.00 1.93 N ATOM 0 H LYS A 76 0.201 4.701 1.742 1.00 0.16 H new ATOM 0 HA LYS A 76 -1.646 3.023 3.067 1.00 0.21 H new ATOM 0 HB2 LYS A 76 -0.744 5.309 3.743 1.00 0.32 H new ATOM 0 HB3 LYS A 76 -1.854 6.007 2.581 1.00 0.32 H new ATOM 0 HG2 LYS A 76 -2.838 6.108 4.795 1.00 1.06 H new ATOM 0 HG3 LYS A 76 -3.769 5.007 3.799 1.00 1.06 H new ATOM 0 HD2 LYS A 76 -1.545 3.794 5.389 1.00 0.95 H new ATOM 0 HD3 LYS A 76 -2.911 4.401 6.304 1.00 0.95 H new ATOM 0 HE2 LYS A 76 -3.160 2.469 3.964 1.00 1.26 H new ATOM 0 HE3 LYS A 76 -3.080 1.967 5.641 1.00 1.26 H new ATOM 0 HZ1 LYS A 76 -5.331 2.065 5.229 1.00 1.93 H new ATOM 0 HZ2 LYS A 76 -5.053 3.579 5.947 1.00 1.93 H new ATOM 0 HZ3 LYS A 76 -5.222 3.456 4.262 1.00 1.93 H new ATOM 289 N ARG A 77 -2.793 4.650 0.422 1.00 0.19 N ATOM 290 CA ARG A 77 -3.798 4.624 -0.636 1.00 0.22 C ATOM 291 C ARG A 77 -3.789 3.271 -1.344 1.00 0.19 C ATOM 292 O ARG A 77 -4.838 2.698 -1.661 1.00 0.23 O ATOM 293 CB ARG A 77 -3.479 5.742 -1.626 1.00 0.30 C ATOM 294 CG ARG A 77 -4.393 5.815 -2.830 1.00 1.10 C ATOM 295 CD ARG A 77 -3.926 6.906 -3.771 1.00 1.76 C ATOM 296 NE ARG A 77 -2.600 6.620 -4.327 1.00 2.34 N ATOM 297 CZ ARG A 77 -1.733 7.557 -4.707 1.00 3.09 C ATOM 298 NH1 ARG A 77 -2.029 8.843 -4.566 1.00 3.40 N ATOM 299 NH2 ARG A 77 -0.559 7.208 -5.212 1.00 3.92 N ATOM 0 H ARG A 77 -2.092 5.382 0.309 1.00 0.19 H new ATOM 0 HA ARG A 77 -4.790 4.773 -0.211 1.00 0.22 H new ATOM 0 HB2 ARG A 77 -3.521 6.695 -1.099 1.00 0.30 H new ATOM 0 HB3 ARG A 77 -2.454 5.616 -1.975 1.00 0.30 H new ATOM 0 HG2 ARG A 77 -4.402 4.856 -3.348 1.00 1.10 H new ATOM 0 HG3 ARG A 77 -5.415 6.014 -2.509 1.00 1.10 H new ATOM 0 HD2 ARG A 77 -4.644 7.016 -4.584 1.00 1.76 H new ATOM 0 HD3 ARG A 77 -3.899 7.857 -3.239 1.00 1.76 H new ATOM 0 HE ARG A 77 -2.324 5.643 -4.429 1.00 2.34 H new ATOM 0 HH11 ARG A 77 -2.925 9.119 -4.164 1.00 3.40 H new ATOM 0 HH12 ARG A 77 -1.360 9.555 -4.859 1.00 3.40 H new ATOM 0 HH21 ARG A 77 -0.319 6.222 -5.310 1.00 3.92 H new ATOM 0 HH22 ARG A 77 0.105 7.926 -5.503 1.00 3.92 H new ATOM 313 N HIS A 78 -2.582 2.775 -1.566 1.00 0.17 N ATOM 314 CA HIS A 78 -2.344 1.496 -2.223 1.00 0.21 C ATOM 315 C HIS A 78 -3.030 0.355 -1.472 1.00 0.17 C ATOM 316 O HIS A 78 -3.646 -0.522 -2.078 1.00 0.20 O ATOM 317 CB HIS A 78 -0.830 1.273 -2.295 1.00 0.26 C ATOM 318 CG HIS A 78 -0.390 0.047 -3.016 1.00 0.29 C ATOM 319 ND1 HIS A 78 -0.325 -0.049 -4.382 1.00 0.45 N ATOM 320 CD2 HIS A 78 0.063 -1.133 -2.529 1.00 0.25 C ATOM 321 CE1 HIS A 78 0.157 -1.249 -4.687 1.00 0.49 C ATOM 322 NE2 HIS A 78 0.412 -1.958 -3.596 1.00 0.35 N ATOM 0 H HIS A 78 -1.726 3.256 -1.291 1.00 0.17 H new ATOM 0 HA HIS A 78 -2.766 1.512 -3.228 1.00 0.21 H new ATOM 0 HB2 HIS A 78 -0.377 2.138 -2.778 1.00 0.26 H new ATOM 0 HB3 HIS A 78 -0.439 1.234 -1.278 1.00 0.26 H new ATOM 0 HD2 HIS A 78 0.141 -1.392 -1.483 1.00 0.25 H new ATOM 0 HE1 HIS A 78 0.320 -1.602 -5.695 1.00 0.49 H new ATOM 0 HE2 HIS A 78 0.785 -2.906 -3.548 1.00 0.35 H new ATOM 330 N LEU A 79 -2.931 0.382 -0.151 1.00 0.18 N ATOM 331 CA LEU A 79 -3.503 -0.669 0.673 1.00 0.21 C ATOM 332 C LEU A 79 -5.005 -0.488 0.861 1.00 0.21 C ATOM 333 O LEU A 79 -5.701 -1.436 1.216 1.00 0.25 O ATOM 334 CB LEU A 79 -2.798 -0.737 2.027 1.00 0.32 C ATOM 335 CG LEU A 79 -1.319 -1.132 1.967 1.00 0.37 C ATOM 336 CD1 LEU A 79 -0.765 -1.307 3.371 1.00 0.51 C ATOM 337 CD2 LEU A 79 -1.136 -2.408 1.156 1.00 0.48 C ATOM 0 H LEU A 79 -2.460 1.120 0.372 1.00 0.18 H new ATOM 0 HA LEU A 79 -3.349 -1.613 0.150 1.00 0.21 H new ATOM 0 HB2 LEU A 79 -2.879 0.236 2.512 1.00 0.32 H new ATOM 0 HB3 LEU A 79 -3.324 -1.453 2.658 1.00 0.32 H new ATOM 0 HG LEU A 79 -0.767 -0.333 1.472 1.00 0.37 H new ATOM 0 HD11 LEU A 79 0.287 -1.588 3.315 1.00 0.51 H new ATOM 0 HD12 LEU A 79 -0.862 -0.370 3.920 1.00 0.51 H new ATOM 0 HD13 LEU A 79 -1.322 -2.089 3.887 1.00 0.51 H new ATOM 0 HD21 LEU A 79 -0.079 -2.671 1.126 1.00 0.48 H new ATOM 0 HD22 LEU A 79 -1.698 -3.218 1.620 1.00 0.48 H new ATOM 0 HD23 LEU A 79 -1.500 -2.249 0.141 1.00 0.48 H new ATOM 349 N ARG A 80 -5.511 0.722 0.627 1.00 0.23 N ATOM 350 CA ARG A 80 -6.955 0.950 0.656 1.00 0.29 C ATOM 351 C ARG A 80 -7.607 0.124 -0.437 1.00 0.25 C ATOM 352 O ARG A 80 -8.649 -0.502 -0.233 1.00 0.36 O ATOM 353 CB ARG A 80 -7.294 2.429 0.459 1.00 0.40 C ATOM 354 CG ARG A 80 -6.714 3.324 1.531 1.00 0.84 C ATOM 355 CD ARG A 80 -7.080 4.784 1.314 1.00 1.12 C ATOM 356 NE ARG A 80 -8.520 5.027 1.422 1.00 1.84 N ATOM 357 CZ ARG A 80 -9.062 5.926 2.244 1.00 2.49 C ATOM 358 NH1 ARG A 80 -8.291 6.623 3.068 1.00 2.61 N ATOM 359 NH2 ARG A 80 -10.374 6.126 2.247 1.00 3.41 N ATOM 0 H ARG A 80 -4.952 1.549 0.418 1.00 0.23 H new ATOM 0 HA ARG A 80 -7.333 0.651 1.633 1.00 0.29 H new ATOM 0 HB2 ARG A 80 -6.924 2.753 -0.514 1.00 0.40 H new ATOM 0 HB3 ARG A 80 -8.377 2.547 0.444 1.00 0.40 H new ATOM 0 HG2 ARG A 80 -7.075 3.001 2.507 1.00 0.84 H new ATOM 0 HG3 ARG A 80 -5.629 3.220 1.542 1.00 0.84 H new ATOM 0 HD2 ARG A 80 -6.556 5.398 2.046 1.00 1.12 H new ATOM 0 HD3 ARG A 80 -6.735 5.098 0.329 1.00 1.12 H new ATOM 0 HE ARG A 80 -9.145 4.476 0.834 1.00 1.84 H new ATOM 0 HH11 ARG A 80 -7.282 6.472 3.073 1.00 2.61 H new ATOM 0 HH12 ARG A 80 -8.707 7.311 3.696 1.00 2.61 H new ATOM 0 HH21 ARG A 80 -10.973 5.591 1.618 1.00 3.41 H new ATOM 0 HH22 ARG A 80 -10.783 6.815 2.878 1.00 3.41 H new ATOM 373 N ILE A 81 -6.960 0.112 -1.592 1.00 0.21 N ATOM 374 CA ILE A 81 -7.406 -0.700 -2.720 1.00 0.27 C ATOM 375 C ILE A 81 -7.287 -2.189 -2.387 1.00 0.25 C ATOM 376 O ILE A 81 -8.170 -2.987 -2.717 1.00 0.36 O ATOM 377 CB ILE A 81 -6.588 -0.381 -3.991 1.00 0.43 C ATOM 378 CG1 ILE A 81 -6.724 1.105 -4.346 1.00 1.35 C ATOM 379 CG2 ILE A 81 -7.041 -1.254 -5.155 1.00 1.13 C ATOM 380 CD1 ILE A 81 -5.877 1.530 -5.524 1.00 1.83 C ATOM 0 H ILE A 81 -6.119 0.658 -1.776 1.00 0.21 H new ATOM 0 HA ILE A 81 -8.452 -0.459 -2.912 1.00 0.27 H new ATOM 0 HB ILE A 81 -5.538 -0.598 -3.793 1.00 0.43 H new ATOM 0 HG12 ILE A 81 -7.769 1.323 -4.565 1.00 1.35 H new ATOM 0 HG13 ILE A 81 -6.449 1.703 -3.478 1.00 1.35 H new ATOM 0 HG21 ILE A 81 -6.453 -1.014 -6.041 1.00 1.13 H new ATOM 0 HG22 ILE A 81 -6.899 -2.304 -4.899 1.00 1.13 H new ATOM 0 HG23 ILE A 81 -8.096 -1.070 -5.359 1.00 1.13 H new ATOM 0 HD11 ILE A 81 -6.026 2.593 -5.715 1.00 1.83 H new ATOM 0 HD12 ILE A 81 -4.826 1.345 -5.302 1.00 1.83 H new ATOM 0 HD13 ILE A 81 -6.167 0.959 -6.406 1.00 1.83 H new ATOM 392 N HIS A 82 -6.199 -2.548 -1.714 1.00 0.20 N ATOM 393 CA HIS A 82 -5.958 -3.929 -1.297 1.00 0.26 C ATOM 394 C HIS A 82 -6.983 -4.399 -0.266 1.00 0.33 C ATOM 395 O HIS A 82 -7.334 -5.576 -0.221 1.00 0.45 O ATOM 396 CB HIS A 82 -4.546 -4.074 -0.718 1.00 0.27 C ATOM 397 CG HIS A 82 -3.494 -4.344 -1.748 1.00 0.28 C ATOM 398 ND1 HIS A 82 -3.308 -5.568 -2.360 1.00 0.31 N ATOM 399 CD2 HIS A 82 -2.542 -3.524 -2.261 1.00 0.35 C ATOM 400 CE1 HIS A 82 -2.267 -5.449 -3.200 1.00 0.33 C ATOM 401 NE2 HIS A 82 -1.781 -4.235 -3.181 1.00 0.35 N ATOM 0 H HIS A 82 -5.463 -1.897 -1.443 1.00 0.20 H new ATOM 0 HA HIS A 82 -6.057 -4.555 -2.184 1.00 0.26 H new ATOM 0 HB2 HIS A 82 -4.289 -3.161 -0.180 1.00 0.27 H new ATOM 0 HB3 HIS A 82 -4.544 -4.885 0.011 1.00 0.27 H new ATOM 0 HD2 HIS A 82 -2.399 -2.487 -1.997 1.00 0.35 H new ATOM 0 HE1 HIS A 82 -1.881 -6.251 -3.812 1.00 0.33 H new ATOM 0 HE2 HIS A 82 -0.999 -3.881 -3.732 1.00 0.35 H new ATOM 409 N SER A 83 -7.459 -3.479 0.558 1.00 0.37 N ATOM 410 CA SER A 83 -8.408 -3.815 1.607 1.00 0.51 C ATOM 411 C SER A 83 -9.834 -3.842 1.068 1.00 0.53 C ATOM 412 O SER A 83 -10.510 -4.871 1.127 1.00 0.71 O ATOM 413 CB SER A 83 -8.285 -2.815 2.755 1.00 0.68 C ATOM 414 OG SER A 83 -6.942 -2.732 3.208 1.00 1.21 O ATOM 0 H SER A 83 -7.203 -2.492 0.520 1.00 0.37 H new ATOM 0 HA SER A 83 -8.176 -4.813 1.979 1.00 0.51 H new ATOM 0 HB2 SER A 83 -8.624 -1.833 2.426 1.00 0.68 H new ATOM 0 HB3 SER A 83 -8.933 -3.117 3.578 1.00 0.68 H new ATOM 0 HG SER A 83 -6.451 -2.086 2.659 1.00 1.21 H new