USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 19 THR OG1 : rot 81:sc= 1.03 USER MOD Set 1.2: A 20 ASN : amide:sc= 0.868 K(o=1.9,f=0.31) USER MOD Set 2.1: A 9 CYS SG : rot -140:sc= -0.177 USER MOD Set 2.2: A 14 CYS SG : rot -168:sc= 1.18 USER MOD Set 2.3: A 16 GLN : amide:sc= -0.116 K(o=0.56,f=-4.2!) USER MOD Set 2.4: A 27 HIS : no HD1:sc= -0.714 X(o=0.56,f=0.35) USER MOD Set 2.5: A 31 HIS : no HE2:sc= 0.392 K(o=0.56,f=-8.9!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.34) USER MOD Single : A 28 LYS NZ :NH3+ -133:sc= 0.502 (180deg=-2.92!) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.09) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 6 -9.475 1.667 7.227 1.00 0.89 N ATOM 78 CA PRO A 6 -8.154 2.168 6.914 1.00 1.04 C ATOM 79 C PRO A 6 -7.211 1.040 6.495 1.00 0.67 C ATOM 80 O PRO A 6 -7.085 0.035 7.199 1.00 0.96 O ATOM 81 CB PRO A 6 -7.653 2.847 8.189 1.00 1.55 C ATOM 82 CG PRO A 6 -8.653 2.505 9.300 1.00 1.96 C ATOM 83 CD PRO A 6 -9.835 1.811 8.628 1.00 1.53 C ATOM 0 HA PRO A 6 -8.188 2.861 6.073 1.00 1.04 H new ATOM 0 HB2 PRO A 6 -6.654 2.495 8.447 1.00 1.55 H new ATOM 0 HB3 PRO A 6 -7.584 3.926 8.050 1.00 1.55 H new ATOM 0 HG2 PRO A 6 -8.196 1.855 10.046 1.00 1.96 H new ATOM 0 HG3 PRO A 6 -8.978 3.407 9.819 1.00 1.96 H new ATOM 0 HD2 PRO A 6 -10.026 0.839 9.083 1.00 1.53 H new ATOM 0 HD3 PRO A 6 -10.746 2.399 8.738 1.00 1.53 H new ATOM 91 N PHE A 7 -6.534 1.222 5.352 1.00 0.40 N ATOM 92 CA PHE A 7 -5.543 0.272 4.865 1.00 0.17 C ATOM 93 C PHE A 7 -4.165 0.914 5.004 1.00 0.20 C ATOM 94 O PHE A 7 -3.668 1.526 4.064 1.00 0.27 O ATOM 95 CB PHE A 7 -5.838 -0.086 3.406 1.00 0.47 C ATOM 96 CG PHE A 7 -7.097 -0.904 3.232 1.00 0.67 C ATOM 97 CD1 PHE A 7 -7.039 -2.308 3.294 1.00 0.85 C ATOM 98 CD2 PHE A 7 -8.327 -0.264 3.013 1.00 0.79 C ATOM 99 CE1 PHE A 7 -8.211 -3.066 3.138 1.00 1.02 C ATOM 100 CE2 PHE A 7 -9.497 -1.021 2.857 1.00 0.99 C ATOM 101 CZ PHE A 7 -9.440 -2.423 2.918 1.00 1.05 C ATOM 0 H PHE A 7 -6.663 2.032 4.746 1.00 0.40 H new ATOM 0 HA PHE A 7 -5.576 -0.650 5.445 1.00 0.17 H new ATOM 0 HB2 PHE A 7 -5.927 0.832 2.825 1.00 0.47 H new ATOM 0 HB3 PHE A 7 -4.993 -0.641 2.998 1.00 0.47 H new ATOM 0 HD1 PHE A 7 -6.094 -2.803 3.461 1.00 0.85 H new ATOM 0 HD2 PHE A 7 -8.372 0.814 2.965 1.00 0.79 H new ATOM 0 HE1 PHE A 7 -8.167 -4.144 3.187 1.00 1.02 H new ATOM 0 HE2 PHE A 7 -10.442 -0.526 2.690 1.00 0.99 H new ATOM 0 HZ PHE A 7 -10.341 -3.006 2.796 1.00 1.05 H new ATOM 111 N LEU A 8 -3.559 0.783 6.189 1.00 0.17 N ATOM 112 CA LEU A 8 -2.262 1.384 6.472 1.00 0.18 C ATOM 113 C LEU A 8 -1.135 0.472 5.986 1.00 0.16 C ATOM 114 O LEU A 8 -0.928 -0.610 6.536 1.00 0.23 O ATOM 115 CB LEU A 8 -2.154 1.631 7.985 1.00 0.24 C ATOM 116 CG LEU A 8 -0.772 2.202 8.350 1.00 1.10 C ATOM 117 CD1 LEU A 8 -0.562 3.559 7.670 1.00 2.12 C ATOM 118 CD2 LEU A 8 -0.686 2.379 9.866 1.00 2.27 C ATOM 0 H LEU A 8 -3.955 0.260 6.970 1.00 0.17 H new ATOM 0 HA LEU A 8 -2.169 2.333 5.943 1.00 0.18 H new ATOM 0 HB2 LEU A 8 -2.934 2.324 8.301 1.00 0.24 H new ATOM 0 HB3 LEU A 8 -2.320 0.698 8.523 1.00 0.24 H new ATOM 0 HG LEU A 8 -0.000 1.512 8.010 1.00 1.10 H new ATOM 0 HD11 LEU A 8 0.419 3.952 7.937 1.00 2.12 H new ATOM 0 HD12 LEU A 8 -0.623 3.437 6.589 1.00 2.12 H new ATOM 0 HD13 LEU A 8 -1.333 4.255 8.000 1.00 2.12 H new ATOM 0 HD21 LEU A 8 0.291 2.783 10.130 1.00 2.27 H new ATOM 0 HD22 LEU A 8 -1.465 3.066 10.197 1.00 2.27 H new ATOM 0 HD23 LEU A 8 -0.823 1.414 10.353 1.00 2.27 H new ATOM 130 N CYS A 9 -0.400 0.915 4.960 1.00 0.10 N ATOM 131 CA CYS A 9 0.729 0.163 4.435 1.00 0.16 C ATOM 132 C CYS A 9 1.919 0.295 5.374 1.00 0.44 C ATOM 133 O CYS A 9 2.749 1.184 5.193 1.00 0.70 O ATOM 134 CB CYS A 9 1.105 0.692 3.051 1.00 0.21 C ATOM 135 SG CYS A 9 2.585 -0.189 2.480 1.00 0.36 S ATOM 0 H CYS A 9 -0.574 1.797 4.479 1.00 0.10 H new ATOM 0 HA CYS A 9 0.450 -0.888 4.355 1.00 0.16 H new ATOM 0 HB2 CYS A 9 0.282 0.543 2.352 1.00 0.21 H new ATOM 0 HB3 CYS A 9 1.296 1.764 3.094 1.00 0.21 H new ATOM 0 HG CYS A 9 3.381 0.644 1.878 1.00 0.36 H new ATOM 140 N THR A 10 2.012 -0.590 6.370 1.00 0.64 N ATOM 141 CA THR A 10 3.130 -0.574 7.299 1.00 0.90 C ATOM 142 C THR A 10 4.433 -0.772 6.516 1.00 0.76 C ATOM 143 O THR A 10 4.517 -1.651 5.657 1.00 0.86 O ATOM 144 CB THR A 10 2.937 -1.661 8.372 1.00 1.19 C ATOM 145 OG1 THR A 10 3.969 -1.563 9.327 1.00 3.20 O ATOM 146 CG2 THR A 10 2.958 -3.059 7.742 1.00 1.59 C ATOM 0 H THR A 10 1.325 -1.323 6.548 1.00 0.64 H new ATOM 0 HA THR A 10 3.180 0.386 7.813 1.00 0.90 H new ATOM 0 HB THR A 10 1.969 -1.510 8.850 1.00 1.19 H new ATOM 0 HG1 THR A 10 3.847 -2.253 10.012 1.00 3.20 H new ATOM 0 HG21 THR A 10 2.820 -3.810 8.519 1.00 1.59 H new ATOM 0 HG22 THR A 10 2.154 -3.141 7.011 1.00 1.59 H new ATOM 0 HG23 THR A 10 3.916 -3.221 7.247 1.00 1.59 H new ATOM 154 N ALA A 11 5.440 0.058 6.804 1.00 0.67 N ATOM 155 CA ALA A 11 6.719 -0.005 6.119 1.00 0.56 C ATOM 156 C ALA A 11 7.715 0.907 6.843 1.00 0.73 C ATOM 157 O ALA A 11 7.302 1.795 7.586 1.00 0.87 O ATOM 158 CB ALA A 11 6.523 0.435 4.659 1.00 0.40 C ATOM 0 H ALA A 11 5.385 0.786 7.516 1.00 0.67 H new ATOM 0 HA ALA A 11 7.113 -1.021 6.125 1.00 0.56 H new ATOM 0 HB1 ALA A 11 7.478 0.392 4.135 1.00 0.40 H new ATOM 0 HB2 ALA A 11 5.810 -0.230 4.171 1.00 0.40 H new ATOM 0 HB3 ALA A 11 6.142 1.456 4.635 1.00 0.40 H new ATOM 164 N PRO A 12 9.030 0.696 6.637 1.00 0.73 N ATOM 165 CA PRO A 12 10.052 1.514 7.258 1.00 0.94 C ATOM 166 C PRO A 12 9.924 2.958 6.775 1.00 0.95 C ATOM 167 O PRO A 12 10.228 3.255 5.620 1.00 2.95 O ATOM 168 CB PRO A 12 11.388 0.897 6.834 1.00 1.03 C ATOM 169 CG PRO A 12 11.066 -0.099 5.716 1.00 0.75 C ATOM 170 CD PRO A 12 9.561 -0.349 5.785 1.00 0.57 C ATOM 0 HA PRO A 12 9.964 1.538 8.344 1.00 0.94 H new ATOM 0 HB2 PRO A 12 12.077 1.665 6.484 1.00 1.03 H new ATOM 0 HB3 PRO A 12 11.869 0.396 7.674 1.00 1.03 H new ATOM 0 HG2 PRO A 12 11.349 0.303 4.743 1.00 0.75 H new ATOM 0 HG3 PRO A 12 11.621 -1.027 5.851 1.00 0.75 H new ATOM 0 HD2 PRO A 12 9.112 -0.311 4.793 1.00 0.57 H new ATOM 0 HD3 PRO A 12 9.346 -1.336 6.195 1.00 0.57 H new ATOM 178 N GLY A 13 9.467 3.852 7.659 1.00 1.68 N ATOM 179 CA GLY A 13 9.296 5.258 7.322 1.00 1.88 C ATOM 180 C GLY A 13 7.996 5.467 6.546 1.00 1.85 C ATOM 181 O GLY A 13 7.201 6.340 6.890 1.00 3.29 O ATOM 0 H GLY A 13 9.209 3.618 8.618 1.00 1.68 H new ATOM 0 HA2 GLY A 13 9.284 5.858 8.232 1.00 1.88 H new ATOM 0 HA3 GLY A 13 10.142 5.601 6.726 1.00 1.88 H new ATOM 185 N CYS A 14 7.781 4.668 5.494 1.00 0.54 N ATOM 186 CA CYS A 14 6.583 4.778 4.673 1.00 0.31 C ATOM 187 C CYS A 14 5.381 4.240 5.443 1.00 0.27 C ATOM 188 O CYS A 14 5.462 3.179 6.050 1.00 0.32 O ATOM 189 CB CYS A 14 6.788 3.996 3.376 1.00 0.32 C ATOM 190 SG CYS A 14 5.254 4.029 2.419 1.00 0.43 S ATOM 0 H CYS A 14 8.427 3.938 5.196 1.00 0.54 H new ATOM 0 HA CYS A 14 6.395 5.824 4.429 1.00 0.31 H new ATOM 0 HB2 CYS A 14 7.602 4.433 2.798 1.00 0.32 H new ATOM 0 HB3 CYS A 14 7.071 2.967 3.598 1.00 0.32 H new ATOM 0 HG CYS A 14 5.332 3.172 1.445 1.00 0.43 H new ATOM 195 N GLY A 15 4.265 4.972 5.416 1.00 0.21 N ATOM 196 CA GLY A 15 3.062 4.563 6.119 1.00 0.18 C ATOM 197 C GLY A 15 1.845 5.241 5.509 1.00 0.15 C ATOM 198 O GLY A 15 1.106 5.932 6.205 1.00 0.15 O ATOM 0 H GLY A 15 4.176 5.854 4.911 1.00 0.21 H new ATOM 0 HA2 GLY A 15 2.950 3.480 6.065 1.00 0.18 H new ATOM 0 HA3 GLY A 15 3.142 4.823 7.175 1.00 0.18 H new ATOM 202 N GLN A 16 1.636 5.044 4.201 1.00 0.13 N ATOM 203 CA GLN A 16 0.510 5.647 3.514 1.00 0.10 C ATOM 204 C GLN A 16 -0.750 4.824 3.774 1.00 0.09 C ATOM 205 O GLN A 16 -0.677 3.604 3.948 1.00 0.18 O ATOM 206 CB GLN A 16 0.803 5.752 2.011 1.00 0.12 C ATOM 207 CG GLN A 16 1.595 7.036 1.710 1.00 0.37 C ATOM 208 CD GLN A 16 3.096 6.841 1.922 1.00 1.76 C ATOM 209 OE1 GLN A 16 3.556 6.663 3.049 1.00 2.99 O ATOM 210 NE2 GLN A 16 3.865 6.883 0.833 1.00 2.93 N ATOM 0 H GLN A 16 2.236 4.471 3.607 1.00 0.13 H new ATOM 0 HA GLN A 16 0.348 6.655 3.895 1.00 0.10 H new ATOM 0 HB2 GLN A 16 1.370 4.881 1.682 1.00 0.12 H new ATOM 0 HB3 GLN A 16 -0.132 5.753 1.451 1.00 0.12 H new ATOM 0 HG2 GLN A 16 1.410 7.344 0.681 1.00 0.37 H new ATOM 0 HG3 GLN A 16 1.239 7.841 2.352 1.00 0.37 H new ATOM 0 HE21 GLN A 16 3.443 7.033 -0.084 1.00 2.93 H new ATOM 0 HE22 GLN A 16 4.875 6.765 0.917 1.00 2.93 H new ATOM 219 N ARG A 17 -1.901 5.509 3.804 1.00 0.04 N ATOM 220 CA ARG A 17 -3.188 4.885 4.074 1.00 0.11 C ATOM 221 C ARG A 17 -4.116 5.137 2.897 1.00 0.14 C ATOM 222 O ARG A 17 -4.031 6.180 2.253 1.00 0.22 O ATOM 223 CB ARG A 17 -3.762 5.464 5.374 1.00 0.18 C ATOM 224 CG ARG A 17 -5.067 4.748 5.768 1.00 0.27 C ATOM 225 CD ARG A 17 -6.285 5.433 5.124 1.00 0.69 C ATOM 226 NE ARG A 17 -7.248 5.877 6.146 1.00 0.67 N ATOM 227 CZ ARG A 17 -8.584 5.917 5.945 1.00 0.72 C ATOM 228 NH1 ARG A 17 -9.107 5.582 4.758 1.00 0.88 N ATOM 229 NH2 ARG A 17 -9.393 6.294 6.942 1.00 0.63 N ATOM 0 H ARG A 17 -1.958 6.514 3.640 1.00 0.04 H new ATOM 0 HA ARG A 17 -3.077 3.808 4.199 1.00 0.11 H new ATOM 0 HB2 ARG A 17 -3.031 5.362 6.176 1.00 0.18 H new ATOM 0 HB3 ARG A 17 -3.951 6.530 5.249 1.00 0.18 H new ATOM 0 HG2 ARG A 17 -5.023 3.705 5.454 1.00 0.27 H new ATOM 0 HG3 ARG A 17 -5.175 4.750 6.853 1.00 0.27 H new ATOM 0 HD2 ARG A 17 -5.955 6.289 4.535 1.00 0.69 H new ATOM 0 HD3 ARG A 17 -6.773 4.742 4.436 1.00 0.69 H new ATOM 0 HE ARG A 17 -6.887 6.170 7.054 1.00 0.67 H new ATOM 0 HH11 ARG A 17 -8.495 5.293 3.995 1.00 0.88 H new ATOM 0 HH12 ARG A 17 -10.117 5.616 4.618 1.00 0.88 H new ATOM 0 HH21 ARG A 17 -9.001 6.549 7.848 1.00 0.63 H new ATOM 0 HH22 ARG A 17 -10.402 6.326 6.796 1.00 0.63 H new ATOM 243 N PHE A 18 -4.997 4.173 2.618 1.00 0.18 N ATOM 244 CA PHE A 18 -5.919 4.271 1.495 1.00 0.21 C ATOM 245 C PHE A 18 -7.299 3.763 1.896 1.00 0.35 C ATOM 246 O PHE A 18 -7.443 3.062 2.897 1.00 0.47 O ATOM 247 CB PHE A 18 -5.367 3.467 0.317 1.00 0.07 C ATOM 248 CG PHE A 18 -3.915 3.773 0.010 1.00 0.06 C ATOM 249 CD1 PHE A 18 -2.897 3.154 0.756 1.00 0.05 C ATOM 250 CD2 PHE A 18 -3.582 4.688 -1.004 1.00 0.10 C ATOM 251 CE1 PHE A 18 -1.553 3.446 0.492 1.00 0.08 C ATOM 252 CE2 PHE A 18 -2.233 4.979 -1.269 1.00 0.13 C ATOM 253 CZ PHE A 18 -1.219 4.359 -0.519 1.00 0.12 C ATOM 0 H PHE A 18 -5.087 3.314 3.160 1.00 0.18 H new ATOM 0 HA PHE A 18 -6.019 5.315 1.198 1.00 0.21 H new ATOM 0 HB2 PHE A 18 -5.469 2.403 0.532 1.00 0.07 H new ATOM 0 HB3 PHE A 18 -5.969 3.672 -0.568 1.00 0.07 H new ATOM 0 HD1 PHE A 18 -3.152 2.451 1.535 1.00 0.05 H new ATOM 0 HD2 PHE A 18 -4.362 5.166 -1.578 1.00 0.10 H new ATOM 0 HE1 PHE A 18 -0.774 2.968 1.067 1.00 0.08 H new ATOM 0 HE2 PHE A 18 -1.975 5.680 -2.050 1.00 0.13 H new ATOM 0 HZ PHE A 18 -0.183 4.586 -0.721 1.00 0.12 H new ATOM 263 N THR A 19 -8.310 4.128 1.104 1.00 0.39 N ATOM 264 CA THR A 19 -9.690 3.739 1.355 1.00 0.50 C ATOM 265 C THR A 19 -9.947 2.309 0.880 1.00 0.33 C ATOM 266 O THR A 19 -10.864 1.654 1.372 1.00 0.41 O ATOM 267 CB THR A 19 -10.613 4.713 0.615 1.00 0.62 C ATOM 268 OG1 THR A 19 -10.181 4.847 -0.724 1.00 0.58 O ATOM 269 CG2 THR A 19 -10.579 6.082 1.291 1.00 0.76 C ATOM 0 H THR A 19 -8.189 4.703 0.270 1.00 0.39 H new ATOM 0 HA THR A 19 -9.887 3.775 2.426 1.00 0.50 H new ATOM 0 HB THR A 19 -11.631 4.324 0.639 1.00 0.62 H new ATOM 0 HG1 THR A 19 -10.508 4.088 -1.251 1.00 0.58 H new ATOM 0 HG21 THR A 19 -11.238 6.767 0.758 1.00 0.76 H new ATOM 0 HG22 THR A 19 -10.914 5.986 2.324 1.00 0.76 H new ATOM 0 HG23 THR A 19 -9.561 6.471 1.274 1.00 0.76 H new ATOM 277 N ASN A 20 -9.146 1.831 -0.085 1.00 0.15 N ATOM 278 CA ASN A 20 -9.324 0.502 -0.656 1.00 0.21 C ATOM 279 C ASN A 20 -8.005 -0.255 -0.649 1.00 0.18 C ATOM 280 O ASN A 20 -6.935 0.347 -0.749 1.00 0.22 O ATOM 281 CB ASN A 20 -9.840 0.639 -2.091 1.00 0.43 C ATOM 282 CG ASN A 20 -11.190 1.346 -2.129 1.00 0.19 C ATOM 283 OD1 ASN A 20 -11.263 2.561 -1.967 1.00 1.80 O ATOM 284 ND2 ASN A 20 -12.257 0.584 -2.342 1.00 2.25 N ATOM 0 H ASN A 20 -8.366 2.355 -0.483 1.00 0.15 H new ATOM 0 HA ASN A 20 -10.045 -0.055 -0.058 1.00 0.21 H new ATOM 0 HB2 ASN A 20 -9.118 1.197 -2.688 1.00 0.43 H new ATOM 0 HB3 ASN A 20 -9.932 -0.349 -2.543 1.00 0.43 H new ATOM 0 HD21 ASN A 20 -13.186 1.005 -2.376 1.00 2.25 H new ATOM 0 HD22 ASN A 20 -12.148 -0.422 -2.471 1.00 2.25 H new ATOM 291 N GLU A 21 -8.087 -1.588 -0.544 1.00 0.13 N ATOM 292 CA GLU A 21 -6.908 -2.436 -0.565 1.00 0.14 C ATOM 293 C GLU A 21 -6.297 -2.417 -1.965 1.00 0.11 C ATOM 294 O GLU A 21 -5.101 -2.628 -2.123 1.00 0.13 O ATOM 295 CB GLU A 21 -7.295 -3.860 -0.152 1.00 0.21 C ATOM 296 CG GLU A 21 -6.056 -4.607 0.351 1.00 2.54 C ATOM 297 CD GLU A 21 -6.450 -5.897 1.056 1.00 2.67 C ATOM 298 OE1 GLU A 21 -6.715 -6.880 0.333 1.00 2.15 O ATOM 299 OE2 GLU A 21 -6.479 -5.874 2.306 1.00 3.29 O ATOM 0 H GLU A 21 -8.966 -2.096 -0.444 1.00 0.13 H new ATOM 0 HA GLU A 21 -6.166 -2.064 0.141 1.00 0.14 H new ATOM 0 HB2 GLU A 21 -8.054 -3.829 0.629 1.00 0.21 H new ATOM 0 HB3 GLU A 21 -7.731 -4.389 -0.999 1.00 0.21 H new ATOM 0 HG2 GLU A 21 -5.397 -4.832 -0.487 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -5.495 -3.970 1.035 1.00 2.54 H new ATOM 306 N ASP A 22 -7.129 -2.153 -2.981 1.00 0.28 N ATOM 307 CA ASP A 22 -6.679 -2.060 -4.359 1.00 0.23 C ATOM 308 C ASP A 22 -5.561 -1.026 -4.465 1.00 0.14 C ATOM 309 O ASP A 22 -4.552 -1.252 -5.134 1.00 0.05 O ATOM 310 CB ASP A 22 -7.863 -1.649 -5.237 1.00 0.32 C ATOM 311 CG ASP A 22 -9.051 -2.582 -5.035 1.00 0.41 C ATOM 312 OD1 ASP A 22 -9.730 -2.419 -3.994 1.00 0.46 O ATOM 313 OD2 ASP A 22 -9.258 -3.439 -5.919 1.00 0.42 O ATOM 0 H ASP A 22 -8.130 -1.999 -2.862 1.00 0.28 H new ATOM 0 HA ASP A 22 -6.295 -3.024 -4.693 1.00 0.23 H new ATOM 0 HB2 ASP A 22 -8.156 -0.626 -5.000 1.00 0.32 H new ATOM 0 HB3 ASP A 22 -7.563 -1.660 -6.285 1.00 0.32 H new ATOM 318 N HIS A 23 -5.745 0.115 -3.793 1.00 0.22 N ATOM 319 CA HIS A 23 -4.760 1.182 -3.798 1.00 0.24 C ATOM 320 C HIS A 23 -3.523 0.725 -3.032 1.00 0.16 C ATOM 321 O HIS A 23 -2.401 1.101 -3.367 1.00 0.20 O ATOM 322 CB HIS A 23 -5.361 2.432 -3.151 1.00 0.37 C ATOM 323 CG HIS A 23 -6.686 2.832 -3.750 1.00 0.27 C ATOM 324 ND1 HIS A 23 -7.066 2.493 -5.046 1.00 0.47 N ATOM 325 CD2 HIS A 23 -7.746 3.546 -3.250 1.00 0.26 C ATOM 326 CE1 HIS A 23 -8.297 3.009 -5.237 1.00 0.29 C ATOM 327 NE2 HIS A 23 -8.770 3.664 -4.178 1.00 0.21 N ATOM 0 H HIS A 23 -6.576 0.316 -3.237 1.00 0.22 H new ATOM 0 HA HIS A 23 -4.473 1.422 -4.822 1.00 0.24 H new ATOM 0 HB2 HIS A 23 -5.491 2.254 -2.084 1.00 0.37 H new ATOM 0 HB3 HIS A 23 -4.659 3.259 -3.253 1.00 0.37 H new ATOM 0 HD2 HIS A 23 -7.779 3.965 -2.255 1.00 0.26 H new ATOM 0 HE1 HIS A 23 -8.847 2.902 -6.160 1.00 0.29 H new ATOM 0 HE2 HIS A 23 -9.668 4.137 -4.075 1.00 0.21 H new ATOM 335 N LEU A 24 -3.737 -0.098 -2.004 1.00 0.13 N ATOM 336 CA LEU A 24 -2.655 -0.635 -1.206 1.00 0.09 C ATOM 337 C LEU A 24 -1.848 -1.629 -2.039 1.00 0.11 C ATOM 338 O LEU A 24 -0.650 -1.770 -1.836 1.00 0.11 O ATOM 339 CB LEU A 24 -3.233 -1.323 0.033 1.00 0.14 C ATOM 340 CG LEU A 24 -2.189 -1.348 1.162 1.00 0.10 C ATOM 341 CD1 LEU A 24 -2.236 -0.029 1.922 1.00 0.09 C ATOM 342 CD2 LEU A 24 -2.501 -2.500 2.120 1.00 0.23 C ATOM 0 H LEU A 24 -4.664 -0.405 -1.709 1.00 0.13 H new ATOM 0 HA LEU A 24 -1.995 0.172 -0.888 1.00 0.09 H new ATOM 0 HB2 LEU A 24 -4.127 -0.797 0.366 1.00 0.14 H new ATOM 0 HB3 LEU A 24 -3.536 -2.340 -0.215 1.00 0.14 H new ATOM 0 HG LEU A 24 -1.195 -1.489 0.737 1.00 0.10 H new ATOM 0 HD11 LEU A 24 -1.497 -0.044 2.723 1.00 0.09 H new ATOM 0 HD12 LEU A 24 -2.015 0.792 1.240 1.00 0.09 H new ATOM 0 HD13 LEU A 24 -3.230 0.110 2.348 1.00 0.09 H new ATOM 0 HD21 LEU A 24 -1.761 -2.518 2.920 1.00 0.23 H new ATOM 0 HD22 LEU A 24 -3.494 -2.359 2.547 1.00 0.23 H new ATOM 0 HD23 LEU A 24 -2.470 -3.444 1.576 1.00 0.23 H new ATOM 354 N ALA A 25 -2.514 -2.320 -2.976 1.00 0.15 N ATOM 355 CA ALA A 25 -1.869 -3.308 -3.823 1.00 0.20 C ATOM 356 C ALA A 25 -0.829 -2.641 -4.721 1.00 0.23 C ATOM 357 O ALA A 25 0.332 -3.037 -4.710 1.00 0.30 O ATOM 358 CB ALA A 25 -2.926 -4.030 -4.662 1.00 0.21 C ATOM 0 H ALA A 25 -3.510 -2.203 -3.160 1.00 0.15 H new ATOM 0 HA ALA A 25 -1.356 -4.038 -3.197 1.00 0.20 H new ATOM 0 HB1 ALA A 25 -2.442 -4.771 -5.298 1.00 0.21 H new ATOM 0 HB2 ALA A 25 -3.637 -4.527 -4.002 1.00 0.21 H new ATOM 0 HB3 ALA A 25 -3.453 -3.307 -5.285 1.00 0.21 H new ATOM 364 N VAL A 26 -1.240 -1.630 -5.498 1.00 0.21 N ATOM 365 CA VAL A 26 -0.318 -0.930 -6.394 1.00 0.27 C ATOM 366 C VAL A 26 0.781 -0.243 -5.579 1.00 0.28 C ATOM 367 O VAL A 26 1.946 -0.230 -5.982 1.00 0.35 O ATOM 368 CB VAL A 26 -1.082 0.083 -7.273 1.00 0.28 C ATOM 369 CG1 VAL A 26 -2.078 -0.662 -8.165 1.00 0.28 C ATOM 370 CG2 VAL A 26 -1.839 1.101 -6.408 1.00 0.25 C ATOM 0 H VAL A 26 -2.199 -1.282 -5.523 1.00 0.21 H new ATOM 0 HA VAL A 26 0.152 -1.655 -7.059 1.00 0.27 H new ATOM 0 HB VAL A 26 -0.358 0.619 -7.887 1.00 0.28 H new ATOM 0 HG11 VAL A 26 -2.617 0.054 -8.785 1.00 0.28 H new ATOM 0 HG12 VAL A 26 -1.541 -1.363 -8.804 1.00 0.28 H new ATOM 0 HG13 VAL A 26 -2.786 -1.208 -7.542 1.00 0.28 H new ATOM 0 HG21 VAL A 26 -2.369 1.803 -7.052 1.00 0.25 H new ATOM 0 HG22 VAL A 26 -2.555 0.578 -5.774 1.00 0.25 H new ATOM 0 HG23 VAL A 26 -1.131 1.645 -5.783 1.00 0.25 H new ATOM 380 N HIS A 27 0.408 0.325 -4.428 1.00 0.20 N ATOM 381 CA HIS A 27 1.351 0.999 -3.557 1.00 0.19 C ATOM 382 C HIS A 27 2.386 -0.006 -3.037 1.00 0.19 C ATOM 383 O HIS A 27 3.581 0.287 -3.015 1.00 0.20 O ATOM 384 CB HIS A 27 0.572 1.646 -2.414 1.00 0.17 C ATOM 385 CG HIS A 27 1.456 2.251 -1.366 1.00 0.23 C ATOM 386 ND1 HIS A 27 2.231 3.382 -1.587 1.00 0.22 N ATOM 387 CD2 HIS A 27 1.701 1.901 -0.072 1.00 0.32 C ATOM 388 CE1 HIS A 27 2.877 3.638 -0.433 1.00 0.28 C ATOM 389 NE2 HIS A 27 2.595 2.766 0.539 1.00 0.34 N ATOM 0 H HIS A 27 -0.552 0.326 -4.083 1.00 0.20 H new ATOM 0 HA HIS A 27 1.892 1.775 -4.099 1.00 0.19 H new ATOM 0 HB2 HIS A 27 -0.081 2.419 -2.820 1.00 0.17 H new ATOM 0 HB3 HIS A 27 -0.070 0.897 -1.951 1.00 0.17 H new ATOM 0 HD2 HIS A 27 1.252 1.050 0.419 1.00 0.32 H new ATOM 0 HE1 HIS A 27 3.557 4.468 -0.306 1.00 0.28 H new ATOM 0 HE2 HIS A 27 2.950 2.743 1.495 1.00 0.34 H new ATOM 397 N LYS A 28 1.922 -1.193 -2.626 1.00 0.20 N ATOM 398 CA LYS A 28 2.801 -2.248 -2.145 1.00 0.25 C ATOM 399 C LYS A 28 3.730 -2.683 -3.266 1.00 0.38 C ATOM 400 O LYS A 28 4.930 -2.713 -3.080 1.00 0.65 O ATOM 401 CB LYS A 28 1.975 -3.446 -1.669 1.00 0.48 C ATOM 402 CG LYS A 28 1.577 -3.268 -0.203 1.00 1.71 C ATOM 403 CD LYS A 28 0.569 -4.357 0.205 1.00 3.22 C ATOM 404 CE LYS A 28 1.283 -5.697 0.466 1.00 3.28 C ATOM 405 NZ LYS A 28 1.612 -6.404 -0.790 1.00 3.96 N ATOM 0 H LYS A 28 0.933 -1.441 -2.620 1.00 0.20 H new ATOM 0 HA LYS A 28 3.389 -1.869 -1.309 1.00 0.25 H new ATOM 0 HB2 LYS A 28 1.082 -3.548 -2.285 1.00 0.48 H new ATOM 0 HB3 LYS A 28 2.551 -4.364 -1.788 1.00 0.48 H new ATOM 0 HG2 LYS A 28 2.461 -3.323 0.432 1.00 1.71 H new ATOM 0 HG3 LYS A 28 1.139 -2.281 -0.054 1.00 1.71 H new ATOM 0 HD2 LYS A 28 0.034 -4.045 1.102 1.00 3.22 H new ATOM 0 HD3 LYS A 28 -0.174 -4.484 -0.582 1.00 3.22 H new ATOM 0 HE2 LYS A 28 2.198 -5.516 1.030 1.00 3.28 H new ATOM 0 HE3 LYS A 28 0.648 -6.332 1.084 1.00 3.28 H new ATOM 0 HZ1 LYS A 28 1.329 -7.402 -0.711 1.00 3.96 H new ATOM 0 HZ2 LYS A 28 1.103 -5.961 -1.581 1.00 3.96 H new ATOM 0 HZ3 LYS A 28 2.636 -6.347 -0.962 1.00 3.96 H new ATOM 419 N HIS A 29 3.150 -3.021 -4.426 1.00 0.25 N ATOM 420 CA HIS A 29 3.892 -3.466 -5.603 1.00 0.37 C ATOM 421 C HIS A 29 5.180 -2.660 -5.787 1.00 0.26 C ATOM 422 O HIS A 29 6.232 -3.238 -6.035 1.00 0.19 O ATOM 423 CB HIS A 29 2.999 -3.341 -6.840 1.00 0.60 C ATOM 424 CG HIS A 29 3.620 -3.960 -8.065 1.00 1.02 C ATOM 425 ND1 HIS A 29 4.095 -5.267 -8.087 1.00 0.72 N ATOM 426 CD2 HIS A 29 3.858 -3.477 -9.327 1.00 2.43 C ATOM 427 CE1 HIS A 29 4.575 -5.484 -9.327 1.00 0.90 C ATOM 428 NE2 HIS A 29 4.460 -4.431 -10.136 1.00 2.23 N ATOM 0 H HIS A 29 2.141 -2.991 -4.570 1.00 0.25 H new ATOM 0 HA HIS A 29 4.177 -4.509 -5.463 1.00 0.37 H new ATOM 0 HB2 HIS A 29 2.040 -3.820 -6.642 1.00 0.60 H new ATOM 0 HB3 HIS A 29 2.796 -2.288 -7.032 1.00 0.60 H new ATOM 0 HD2 HIS A 29 3.608 -2.478 -9.651 1.00 2.43 H new ATOM 0 HE1 HIS A 29 5.012 -6.422 -9.636 1.00 0.90 H new ATOM 0 HE2 HIS A 29 4.745 -4.347 -11.112 1.00 2.23 H new ATOM 436 N LYS A 30 5.093 -1.327 -5.668 1.00 0.32 N ATOM 437 CA LYS A 30 6.258 -0.462 -5.830 1.00 0.36 C ATOM 438 C LYS A 30 7.316 -0.781 -4.762 1.00 0.28 C ATOM 439 O LYS A 30 8.504 -0.855 -5.071 1.00 0.35 O ATOM 440 CB LYS A 30 5.807 1.006 -5.747 1.00 0.45 C ATOM 441 CG LYS A 30 7.018 1.957 -5.766 1.00 0.96 C ATOM 442 CD LYS A 30 7.855 1.739 -7.035 1.00 2.64 C ATOM 443 CE LYS A 30 8.964 2.794 -7.112 1.00 2.66 C ATOM 444 NZ LYS A 30 8.457 4.067 -7.656 1.00 2.03 N ATOM 0 H LYS A 30 4.227 -0.830 -5.460 1.00 0.32 H new ATOM 0 HA LYS A 30 6.714 -0.637 -6.804 1.00 0.36 H new ATOM 0 HB2 LYS A 30 5.147 1.235 -6.584 1.00 0.45 H new ATOM 0 HB3 LYS A 30 5.231 1.162 -4.835 1.00 0.45 H new ATOM 0 HG2 LYS A 30 6.676 2.991 -5.722 1.00 0.96 H new ATOM 0 HG3 LYS A 30 7.635 1.787 -4.883 1.00 0.96 H new ATOM 0 HD2 LYS A 30 8.291 0.740 -7.027 1.00 2.64 H new ATOM 0 HD3 LYS A 30 7.218 1.802 -7.917 1.00 2.64 H new ATOM 0 HE2 LYS A 30 9.380 2.961 -6.118 1.00 2.66 H new ATOM 0 HE3 LYS A 30 9.776 2.426 -7.739 1.00 2.66 H new ATOM 0 HZ1 LYS A 30 9.231 4.760 -7.696 1.00 2.03 H new ATOM 0 HZ2 LYS A 30 8.083 3.911 -8.614 1.00 2.03 H new ATOM 0 HZ3 LYS A 30 7.699 4.429 -7.043 1.00 2.03 H new ATOM 458 N HIS A 31 6.887 -0.964 -3.508 1.00 0.17 N ATOM 459 CA HIS A 31 7.804 -1.263 -2.412 1.00 0.16 C ATOM 460 C HIS A 31 8.391 -2.665 -2.573 1.00 0.40 C ATOM 461 O HIS A 31 9.604 -2.846 -2.487 1.00 0.56 O ATOM 462 CB HIS A 31 7.057 -1.161 -1.077 1.00 0.26 C ATOM 463 CG HIS A 31 6.626 0.242 -0.752 1.00 0.34 C ATOM 464 ND1 HIS A 31 7.513 1.310 -0.726 1.00 0.39 N ATOM 465 CD2 HIS A 31 5.409 0.784 -0.423 1.00 0.51 C ATOM 466 CE1 HIS A 31 6.798 2.400 -0.394 1.00 0.61 C ATOM 467 NE2 HIS A 31 5.505 2.148 -0.193 1.00 0.69 N ATOM 0 H HIS A 31 5.907 -0.909 -3.231 1.00 0.17 H new ATOM 0 HA HIS A 31 8.621 -0.541 -2.428 1.00 0.16 H new ATOM 0 HB2 HIS A 31 6.180 -1.807 -1.107 1.00 0.26 H new ATOM 0 HB3 HIS A 31 7.699 -1.532 -0.278 1.00 0.26 H new ATOM 0 HD1 HIS A 31 8.514 1.275 -0.921 1.00 0.39 H new ATOM 0 HD2 HIS A 31 4.491 0.219 -0.352 1.00 0.51 H new ATOM 0 HE1 HIS A 31 7.230 3.385 -0.299 1.00 0.61 H new ATOM 475 N GLU A 32 7.521 -3.654 -2.795 1.00 0.51 N ATOM 476 CA GLU A 32 7.919 -5.048 -2.914 1.00 0.88 C ATOM 477 C GLU A 32 8.386 -5.372 -4.344 1.00 1.31 C ATOM 478 O GLU A 32 8.318 -6.525 -4.771 1.00 2.56 O ATOM 479 CB GLU A 32 6.723 -5.921 -2.489 1.00 1.65 C ATOM 480 CG GLU A 32 5.628 -5.902 -3.564 1.00 1.83 C ATOM 481 CD GLU A 32 4.250 -6.231 -2.979 1.00 2.37 C ATOM 482 OE1 GLU A 32 4.157 -6.356 -1.735 1.00 2.96 O ATOM 483 OE2 GLU A 32 3.306 -6.349 -3.788 1.00 2.88 O ATOM 0 H GLU A 32 6.517 -3.503 -2.897 1.00 0.51 H new ATOM 0 HA GLU A 32 8.769 -5.254 -2.263 1.00 0.88 H new ATOM 0 HB2 GLU A 32 7.056 -6.945 -2.320 1.00 1.65 H new ATOM 0 HB3 GLU A 32 6.319 -5.557 -1.544 1.00 1.65 H new ATOM 0 HG2 GLU A 32 5.598 -4.919 -4.035 1.00 1.83 H new ATOM 0 HG3 GLU A 32 5.873 -6.622 -4.345 1.00 1.83 H new ATOM 490 N MET A 33 8.868 -4.357 -5.082 1.00 0.89 N ATOM 491 CA MET A 33 9.340 -4.545 -6.447 1.00 1.24 C ATOM 492 C MET A 33 10.756 -5.129 -6.428 1.00 2.78 C ATOM 493 O MET A 33 11.700 -4.500 -6.898 1.00 3.38 O ATOM 494 CB MET A 33 9.309 -3.196 -7.183 1.00 1.04 C ATOM 495 CG MET A 33 9.337 -3.422 -8.696 1.00 1.51 C ATOM 496 SD MET A 33 7.805 -4.124 -9.359 1.00 1.14 S ATOM 497 CE MET A 33 8.245 -4.170 -11.114 1.00 0.96 C ATOM 0 H MET A 33 8.937 -3.397 -4.745 1.00 0.89 H new ATOM 0 HA MET A 33 8.691 -5.245 -6.974 1.00 1.24 H new ATOM 0 HB2 MET A 33 8.411 -2.643 -6.907 1.00 1.04 H new ATOM 0 HB3 MET A 33 10.163 -2.589 -6.882 1.00 1.04 H new ATOM 0 HG2 MET A 33 9.535 -2.472 -9.192 1.00 1.51 H new ATOM 0 HG3 MET A 33 10.166 -4.087 -8.939 1.00 1.51 H new ATOM 0 HE1 MET A 33 7.413 -4.578 -11.687 1.00 0.96 H new ATOM 0 HE2 MET A 33 8.463 -3.160 -11.461 1.00 0.96 H new ATOM 0 HE3 MET A 33 9.124 -4.799 -11.252 1.00 0.96 H new