USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 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 9 CYS SG : rot -160:sc= -0.0211 USER MOD Set 1.2: A 14 CYS SG : rot -128:sc= 0.515 USER MOD Set 1.3: A 16 GLN : amide:sc= -0.073 K(o=-0.18,f=0.81) USER MOD Set 1.4: A 27 HIS : no HD1:sc= -0.553 K(o=-0.18,f=0.81) USER MOD Set 1.5: A 31 HIS : no HE2:sc= -0.0451 K(o=-0.18,f=-6.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 23 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.29) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= 0.747 (180deg=0.73) USER MOD Single : A 29 HIS : no HD1:sc= -0.0123 X(o=-0.012,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc=-0.000246 (180deg=-0.157) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N PRO A 6 -9.705 0.914 6.805 1.00 1.08 N ATOM 78 CA PRO A 6 -8.328 1.330 6.967 1.00 0.95 C ATOM 79 C PRO A 6 -7.369 0.334 6.316 1.00 0.93 C ATOM 80 O PRO A 6 -7.511 -0.875 6.491 1.00 1.83 O ATOM 81 CB PRO A 6 -8.097 1.408 8.479 1.00 1.01 C ATOM 82 CG PRO A 6 -9.314 0.756 9.147 1.00 1.25 C ATOM 83 CD PRO A 6 -10.323 0.463 8.036 1.00 1.26 C ATOM 0 HA PRO A 6 -8.141 2.288 6.482 1.00 0.95 H new ATOM 0 HB2 PRO A 6 -7.179 0.890 8.757 1.00 1.01 H new ATOM 0 HB3 PRO A 6 -7.988 2.444 8.801 1.00 1.01 H new ATOM 0 HG2 PRO A 6 -9.028 -0.162 9.661 1.00 1.25 H new ATOM 0 HG3 PRO A 6 -9.746 1.420 9.896 1.00 1.25 H new ATOM 0 HD2 PRO A 6 -10.554 -0.601 7.989 1.00 1.26 H new ATOM 0 HD3 PRO A 6 -11.263 0.985 8.215 1.00 1.26 H new ATOM 91 N PHE A 7 -6.382 0.860 5.576 1.00 0.34 N ATOM 92 CA PHE A 7 -5.362 0.045 4.931 1.00 0.43 C ATOM 93 C PHE A 7 -4.016 0.747 5.073 1.00 0.42 C ATOM 94 O PHE A 7 -3.611 1.495 4.187 1.00 0.37 O ATOM 95 CB PHE A 7 -5.713 -0.156 3.454 1.00 0.62 C ATOM 96 CG PHE A 7 -6.928 -1.029 3.235 1.00 0.87 C ATOM 97 CD1 PHE A 7 -6.856 -2.410 3.490 1.00 1.12 C ATOM 98 CD2 PHE A 7 -8.127 -0.463 2.772 1.00 1.14 C ATOM 99 CE1 PHE A 7 -7.983 -3.221 3.285 1.00 1.32 C ATOM 100 CE2 PHE A 7 -9.252 -1.276 2.566 1.00 1.42 C ATOM 101 CZ PHE A 7 -9.182 -2.655 2.823 1.00 1.39 C ATOM 0 H PHE A 7 -6.275 1.861 5.413 1.00 0.34 H new ATOM 0 HA PHE A 7 -5.310 -0.936 5.404 1.00 0.43 H new ATOM 0 HB2 PHE A 7 -5.887 0.817 2.995 1.00 0.62 H new ATOM 0 HB3 PHE A 7 -4.859 -0.601 2.943 1.00 0.62 H new ATOM 0 HD1 PHE A 7 -5.934 -2.847 3.844 1.00 1.12 H new ATOM 0 HD2 PHE A 7 -8.183 0.597 2.575 1.00 1.14 H new ATOM 0 HE1 PHE A 7 -7.928 -4.281 3.483 1.00 1.32 H new ATOM 0 HE2 PHE A 7 -10.174 -0.840 2.209 1.00 1.42 H new ATOM 0 HZ PHE A 7 -10.049 -3.279 2.665 1.00 1.39 H new ATOM 111 N LEU A 8 -3.327 0.510 6.195 1.00 0.48 N ATOM 112 CA LEU A 8 -2.038 1.132 6.461 1.00 0.48 C ATOM 113 C LEU A 8 -0.921 0.296 5.835 1.00 0.43 C ATOM 114 O LEU A 8 -0.687 -0.838 6.247 1.00 0.59 O ATOM 115 CB LEU A 8 -1.849 1.252 7.980 1.00 0.71 C ATOM 116 CG LEU A 8 -0.474 1.860 8.313 1.00 1.54 C ATOM 117 CD1 LEU A 8 -0.375 3.282 7.750 1.00 2.15 C ATOM 118 CD2 LEU A 8 -0.297 1.903 9.832 1.00 2.28 C ATOM 0 H LEU A 8 -3.649 -0.114 6.935 1.00 0.48 H new ATOM 0 HA LEU A 8 -2.003 2.128 6.019 1.00 0.48 H new ATOM 0 HB2 LEU A 8 -2.639 1.874 8.401 1.00 0.71 H new ATOM 0 HB3 LEU A 8 -1.938 0.268 8.441 1.00 0.71 H new ATOM 0 HG LEU A 8 0.307 1.245 7.865 1.00 1.54 H new ATOM 0 HD11 LEU A 8 0.601 3.702 7.992 1.00 2.15 H new ATOM 0 HD12 LEU A 8 -0.500 3.254 6.668 1.00 2.15 H new ATOM 0 HD13 LEU A 8 -1.156 3.903 8.190 1.00 2.15 H new ATOM 0 HD21 LEU A 8 0.675 2.333 10.073 1.00 2.28 H new ATOM 0 HD22 LEU A 8 -1.084 2.515 10.273 1.00 2.28 H new ATOM 0 HD23 LEU A 8 -0.356 0.892 10.234 1.00 2.28 H new ATOM 130 N CYS A 9 -0.226 0.862 4.841 1.00 0.29 N ATOM 131 CA CYS A 9 0.874 0.176 4.179 1.00 0.42 C ATOM 132 C CYS A 9 2.026 -0.027 5.156 1.00 0.53 C ATOM 133 O CYS A 9 2.492 0.927 5.770 1.00 0.04 O ATOM 134 CB CYS A 9 1.344 1.002 2.983 1.00 0.42 C ATOM 135 SG CYS A 9 2.823 0.220 2.286 1.00 0.68 S ATOM 0 H CYS A 9 -0.412 1.798 4.481 1.00 0.29 H new ATOM 0 HA CYS A 9 0.532 -0.799 3.832 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.557 1.061 2.231 1.00 0.42 H new ATOM 0 HB3 CYS A 9 1.566 2.023 3.292 1.00 0.42 H new ATOM 0 HG CYS A 9 3.475 1.087 1.569 1.00 0.68 H new ATOM 140 N THR A 10 2.490 -1.271 5.292 1.00 1.21 N ATOM 141 CA THR A 10 3.598 -1.588 6.176 1.00 1.39 C ATOM 142 C THR A 10 4.921 -1.338 5.443 1.00 1.42 C ATOM 143 O THR A 10 5.571 -2.281 4.995 1.00 1.47 O ATOM 144 CB THR A 10 3.475 -3.052 6.626 1.00 1.77 C ATOM 145 OG1 THR A 10 2.145 -3.310 7.025 1.00 1.87 O ATOM 146 CG2 THR A 10 4.417 -3.317 7.803 1.00 1.87 C ATOM 0 H THR A 10 2.108 -2.076 4.795 1.00 1.21 H new ATOM 0 HA THR A 10 3.576 -0.951 7.060 1.00 1.39 H new ATOM 0 HB THR A 10 3.744 -3.705 5.796 1.00 1.77 H new ATOM 0 HG1 THR A 10 2.065 -4.244 7.311 1.00 1.87 H new ATOM 0 HG21 THR A 10 4.324 -4.357 8.116 1.00 1.87 H new ATOM 0 HG22 THR A 10 5.445 -3.120 7.498 1.00 1.87 H new ATOM 0 HG23 THR A 10 4.154 -2.663 8.634 1.00 1.87 H new ATOM 154 N ALA A 11 5.315 -0.060 5.322 1.00 1.57 N ATOM 155 CA ALA A 11 6.557 0.313 4.664 1.00 1.73 C ATOM 156 C ALA A 11 7.299 1.323 5.543 1.00 1.80 C ATOM 157 O ALA A 11 6.660 2.117 6.233 1.00 1.88 O ATOM 158 CB ALA A 11 6.243 0.910 3.292 1.00 1.67 C ATOM 0 H ALA A 11 4.779 0.731 5.678 1.00 1.57 H new ATOM 0 HA ALA A 11 7.191 -0.562 4.521 1.00 1.73 H new ATOM 0 HB1 ALA A 11 7.172 1.191 2.796 1.00 1.67 H new ATOM 0 HB2 ALA A 11 5.717 0.172 2.686 1.00 1.67 H new ATOM 0 HB3 ALA A 11 5.616 1.793 3.414 1.00 1.67 H new ATOM 164 N PRO A 12 8.647 1.297 5.527 1.00 1.78 N ATOM 165 CA PRO A 12 9.455 2.189 6.332 1.00 1.87 C ATOM 166 C PRO A 12 9.230 3.639 5.916 1.00 1.91 C ATOM 167 O PRO A 12 9.662 4.053 4.840 1.00 3.56 O ATOM 168 CB PRO A 12 10.907 1.760 6.091 1.00 1.97 C ATOM 169 CG PRO A 12 10.881 0.811 4.890 1.00 1.82 C ATOM 170 CD PRO A 12 9.425 0.384 4.713 1.00 1.72 C ATOM 0 HA PRO A 12 9.196 2.130 7.389 1.00 1.87 H new ATOM 0 HB2 PRO A 12 11.540 2.625 5.890 1.00 1.97 H new ATOM 0 HB3 PRO A 12 11.317 1.263 6.970 1.00 1.97 H new ATOM 0 HG2 PRO A 12 11.252 1.308 3.994 1.00 1.82 H new ATOM 0 HG3 PRO A 12 11.522 -0.054 5.064 1.00 1.82 H new ATOM 0 HD2 PRO A 12 9.125 0.440 3.667 1.00 1.72 H new ATOM 0 HD3 PRO A 12 9.278 -0.648 5.032 1.00 1.72 H new ATOM 178 N GLY A 13 8.552 4.413 6.772 1.00 2.11 N ATOM 179 CA GLY A 13 8.299 5.823 6.513 1.00 2.42 C ATOM 180 C GLY A 13 7.159 6.016 5.512 1.00 2.18 C ATOM 181 O GLY A 13 6.330 6.905 5.688 1.00 3.30 O ATOM 0 H GLY A 13 8.169 4.077 7.655 1.00 2.11 H new ATOM 0 HA2 GLY A 13 8.052 6.327 7.448 1.00 2.42 H new ATOM 0 HA3 GLY A 13 9.205 6.291 6.128 1.00 2.42 H new ATOM 185 N CYS A 14 7.114 5.192 4.454 1.00 1.53 N ATOM 186 CA CYS A 14 6.097 5.323 3.416 1.00 1.57 C ATOM 187 C CYS A 14 4.831 4.592 3.821 1.00 1.81 C ATOM 188 O CYS A 14 4.249 3.859 3.018 1.00 3.33 O ATOM 189 CB CYS A 14 6.637 4.758 2.111 1.00 1.48 C ATOM 190 SG CYS A 14 5.673 5.439 0.739 1.00 2.07 S ATOM 0 H CYS A 14 7.774 4.429 4.301 1.00 1.53 H new ATOM 0 HA CYS A 14 5.854 6.377 3.281 1.00 1.57 H new ATOM 0 HB2 CYS A 14 7.690 5.014 1.996 1.00 1.48 H new ATOM 0 HB3 CYS A 14 6.572 3.670 2.115 1.00 1.48 H new ATOM 0 HG CYS A 14 5.253 4.470 -0.019 1.00 2.07 H new ATOM 195 N GLY A 15 4.400 4.783 5.063 1.00 0.48 N ATOM 196 CA GLY A 15 3.228 4.114 5.562 1.00 0.76 C ATOM 197 C GLY A 15 1.974 4.888 5.178 1.00 0.52 C ATOM 198 O GLY A 15 1.290 5.432 6.042 1.00 0.53 O ATOM 0 H GLY A 15 4.854 5.400 5.737 1.00 0.48 H new ATOM 0 HA2 GLY A 15 3.178 3.103 5.157 1.00 0.76 H new ATOM 0 HA3 GLY A 15 3.288 4.021 6.646 1.00 0.76 H new ATOM 202 N GLN A 16 1.671 4.937 3.875 1.00 0.43 N ATOM 203 CA GLN A 16 0.497 5.637 3.386 1.00 0.22 C ATOM 204 C GLN A 16 -0.754 4.815 3.687 1.00 0.17 C ATOM 205 O GLN A 16 -0.669 3.602 3.914 1.00 0.22 O ATOM 206 CB GLN A 16 0.640 5.889 1.883 1.00 0.34 C ATOM 207 CG GLN A 16 1.671 6.997 1.646 1.00 0.33 C ATOM 208 CD GLN A 16 1.945 7.192 0.158 1.00 0.51 C ATOM 209 OE1 GLN A 16 3.098 7.204 -0.264 1.00 0.68 O ATOM 210 NE2 GLN A 16 0.886 7.345 -0.636 1.00 0.50 N ATOM 0 H GLN A 16 2.230 4.496 3.145 1.00 0.43 H new ATOM 0 HA GLN A 16 0.404 6.599 3.890 1.00 0.22 H new ATOM 0 HB2 GLN A 16 0.951 4.974 1.378 1.00 0.34 H new ATOM 0 HB3 GLN A 16 -0.322 6.176 1.459 1.00 0.34 H new ATOM 0 HG2 GLN A 16 1.310 7.931 2.077 1.00 0.33 H new ATOM 0 HG3 GLN A 16 2.600 6.748 2.159 1.00 0.33 H new ATOM 0 HE21 GLN A 16 -0.054 7.328 -0.241 1.00 0.50 H new ATOM 0 HE22 GLN A 16 1.016 7.479 -1.639 1.00 0.50 H new ATOM 219 N ARG A 17 -1.910 5.486 3.690 1.00 0.10 N ATOM 220 CA ARG A 17 -3.189 4.855 3.978 1.00 0.11 C ATOM 221 C ARG A 17 -4.142 5.115 2.824 1.00 0.12 C ATOM 222 O ARG A 17 -4.054 6.151 2.166 1.00 0.19 O ATOM 223 CB ARG A 17 -3.749 5.417 5.294 1.00 0.19 C ATOM 224 CG ARG A 17 -5.099 4.757 5.637 1.00 0.37 C ATOM 225 CD ARG A 17 -6.259 5.657 5.180 1.00 0.91 C ATOM 226 NE ARG A 17 -7.553 4.970 5.323 1.00 0.96 N ATOM 227 CZ ARG A 17 -8.331 5.080 6.417 1.00 0.55 C ATOM 228 NH1 ARG A 17 -7.844 5.625 7.539 1.00 3.14 N ATOM 229 NH2 ARG A 17 -9.597 4.643 6.383 1.00 1.14 N ATOM 0 H ARG A 17 -1.979 6.484 3.492 1.00 0.10 H new ATOM 0 HA ARG A 17 -3.064 3.778 4.090 1.00 0.11 H new ATOM 0 HB2 ARG A 17 -3.038 5.243 6.101 1.00 0.19 H new ATOM 0 HB3 ARG A 17 -3.877 6.496 5.209 1.00 0.19 H new ATOM 0 HG2 ARG A 17 -5.171 3.784 5.151 1.00 0.37 H new ATOM 0 HG3 ARG A 17 -5.165 4.583 6.711 1.00 0.37 H new ATOM 0 HD2 ARG A 17 -6.264 6.575 5.768 1.00 0.91 H new ATOM 0 HD3 ARG A 17 -6.111 5.946 4.140 1.00 0.91 H new ATOM 0 HE ARG A 17 -7.877 4.381 4.555 1.00 0.96 H new ATOM 0 HH11 ARG A 17 -6.881 5.959 7.567 1.00 3.14 H new ATOM 0 HH12 ARG A 17 -8.437 5.706 8.365 1.00 3.14 H new ATOM 0 HH21 ARG A 17 -9.970 4.228 5.529 1.00 1.14 H new ATOM 0 HH22 ARG A 17 -10.187 4.726 7.211 1.00 1.14 H new ATOM 243 N PHE A 18 -5.052 4.169 2.582 1.00 0.16 N ATOM 244 CA PHE A 18 -6.022 4.281 1.508 1.00 0.24 C ATOM 245 C PHE A 18 -7.374 3.763 1.984 1.00 0.40 C ATOM 246 O PHE A 18 -7.467 3.141 3.044 1.00 0.46 O ATOM 247 CB PHE A 18 -5.522 3.485 0.302 1.00 0.18 C ATOM 248 CG PHE A 18 -4.097 3.829 -0.088 1.00 0.23 C ATOM 249 CD1 PHE A 18 -3.021 3.228 0.591 1.00 0.22 C ATOM 250 CD2 PHE A 18 -3.845 4.762 -1.109 1.00 0.36 C ATOM 251 CE1 PHE A 18 -1.701 3.558 0.252 1.00 0.35 C ATOM 252 CE2 PHE A 18 -2.520 5.090 -1.450 1.00 0.45 C ATOM 253 CZ PHE A 18 -1.449 4.487 -0.767 1.00 0.44 C ATOM 0 H PHE A 18 -5.131 3.310 3.126 1.00 0.16 H new ATOM 0 HA PHE A 18 -6.142 5.324 1.215 1.00 0.24 H new ATOM 0 HB2 PHE A 18 -5.584 2.420 0.526 1.00 0.18 H new ATOM 0 HB3 PHE A 18 -6.180 3.671 -0.547 1.00 0.18 H new ATOM 0 HD1 PHE A 18 -3.212 2.511 1.375 1.00 0.22 H new ATOM 0 HD2 PHE A 18 -4.668 5.227 -1.631 1.00 0.36 H new ATOM 0 HE1 PHE A 18 -0.878 3.096 0.777 1.00 0.35 H new ATOM 0 HE2 PHE A 18 -2.326 5.805 -2.236 1.00 0.45 H new ATOM 0 HZ PHE A 18 -0.432 4.740 -1.028 1.00 0.44 H new ATOM 263 N THR A 19 -8.422 4.024 1.196 1.00 0.55 N ATOM 264 CA THR A 19 -9.772 3.585 1.526 1.00 0.73 C ATOM 265 C THR A 19 -10.026 2.181 0.967 1.00 0.48 C ATOM 266 O THR A 19 -10.916 1.484 1.446 1.00 0.59 O ATOM 267 CB THR A 19 -10.792 4.595 0.974 1.00 1.03 C ATOM 268 OG1 THR A 19 -12.083 4.252 1.428 1.00 3.51 O ATOM 269 CG2 THR A 19 -10.778 4.596 -0.560 1.00 2.16 C ATOM 0 H THR A 19 -8.355 4.542 0.320 1.00 0.55 H new ATOM 0 HA THR A 19 -9.883 3.537 2.609 1.00 0.73 H new ATOM 0 HB THR A 19 -10.523 5.590 1.327 1.00 1.03 H new ATOM 0 HG1 THR A 19 -12.734 4.895 1.079 1.00 3.51 H new ATOM 0 HG21 THR A 19 -11.507 5.317 -0.930 1.00 2.16 H new ATOM 0 HG22 THR A 19 -9.784 4.870 -0.915 1.00 2.16 H new ATOM 0 HG23 THR A 19 -11.033 3.602 -0.927 1.00 2.16 H new ATOM 277 N ASN A 20 -9.244 1.773 -0.048 1.00 0.22 N ATOM 278 CA ASN A 20 -9.388 0.462 -0.673 1.00 0.24 C ATOM 279 C ASN A 20 -8.047 -0.257 -0.671 1.00 0.19 C ATOM 280 O ASN A 20 -6.995 0.382 -0.752 1.00 0.19 O ATOM 281 CB ASN A 20 -9.878 0.627 -2.116 1.00 0.42 C ATOM 282 CG ASN A 20 -11.362 0.980 -2.185 1.00 0.50 C ATOM 283 OD1 ASN A 20 -12.052 1.021 -1.168 1.00 0.36 O ATOM 284 ND2 ASN A 20 -11.853 1.230 -3.396 1.00 1.57 N ATOM 0 H ASN A 20 -8.501 2.344 -0.450 1.00 0.22 H new ATOM 0 HA ASN A 20 -10.114 -0.125 -0.110 1.00 0.24 H new ATOM 0 HB2 ASN A 20 -9.297 1.407 -2.608 1.00 0.42 H new ATOM 0 HB3 ASN A 20 -9.700 -0.297 -2.666 1.00 0.42 H new ATOM 0 HD21 ASN A 20 -12.839 1.467 -3.508 1.00 1.57 H new ATOM 0 HD22 ASN A 20 -11.244 1.185 -4.213 1.00 1.57 H new ATOM 291 N GLU A 21 -8.089 -1.590 -0.592 1.00 0.16 N ATOM 292 CA GLU A 21 -6.885 -2.402 -0.621 1.00 0.13 C ATOM 293 C GLU A 21 -6.272 -2.348 -2.021 1.00 0.08 C ATOM 294 O GLU A 21 -5.072 -2.536 -2.178 1.00 0.20 O ATOM 295 CB GLU A 21 -7.232 -3.842 -0.228 1.00 0.22 C ATOM 296 CG GLU A 21 -5.967 -4.576 0.224 1.00 2.56 C ATOM 297 CD GLU A 21 -6.295 -5.984 0.701 1.00 2.67 C ATOM 298 OE1 GLU A 21 -7.045 -6.086 1.697 1.00 2.57 O ATOM 299 OE2 GLU A 21 -5.790 -6.933 0.063 1.00 2.89 O ATOM 0 H GLU A 21 -8.953 -2.126 -0.507 1.00 0.16 H new ATOM 0 HA GLU A 21 -6.155 -2.017 0.091 1.00 0.13 H new ATOM 0 HB2 GLU A 21 -7.970 -3.842 0.575 1.00 0.22 H new ATOM 0 HB3 GLU A 21 -7.682 -4.361 -1.074 1.00 0.22 H new ATOM 0 HG2 GLU A 21 -5.256 -4.624 -0.601 1.00 2.56 H new ATOM 0 HG3 GLU A 21 -5.486 -4.019 1.028 1.00 2.56 H new ATOM 306 N ASP A 22 -7.107 -2.084 -3.036 1.00 0.22 N ATOM 307 CA ASP A 22 -6.657 -1.981 -4.418 1.00 0.17 C ATOM 308 C ASP A 22 -5.531 -0.956 -4.527 1.00 0.08 C ATOM 309 O ASP A 22 -4.521 -1.197 -5.188 1.00 0.09 O ATOM 310 CB ASP A 22 -7.838 -1.553 -5.290 1.00 0.24 C ATOM 311 CG ASP A 22 -9.018 -2.504 -5.127 1.00 0.35 C ATOM 312 OD1 ASP A 22 -9.697 -2.390 -4.082 1.00 0.45 O ATOM 313 OD2 ASP A 22 -9.218 -3.324 -6.048 1.00 0.36 O ATOM 0 H ASP A 22 -8.109 -1.937 -2.915 1.00 0.22 H new ATOM 0 HA ASP A 22 -6.280 -2.947 -4.755 1.00 0.17 H new ATOM 0 HB2 ASP A 22 -8.143 -0.542 -5.022 1.00 0.24 H new ATOM 0 HB3 ASP A 22 -7.531 -1.527 -6.335 1.00 0.24 H new ATOM 318 N HIS A 23 -5.712 0.195 -3.874 1.00 0.13 N ATOM 319 CA HIS A 23 -4.725 1.258 -3.900 1.00 0.18 C ATOM 320 C HIS A 23 -3.483 0.807 -3.143 1.00 0.15 C ATOM 321 O HIS A 23 -2.363 1.157 -3.511 1.00 0.23 O ATOM 322 CB HIS A 23 -5.316 2.519 -3.269 1.00 0.25 C ATOM 323 CG HIS A 23 -6.654 2.900 -3.852 1.00 0.20 C ATOM 324 ND1 HIS A 23 -7.029 2.588 -5.155 1.00 0.35 N ATOM 325 CD2 HIS A 23 -7.732 3.571 -3.330 1.00 0.29 C ATOM 326 CE1 HIS A 23 -8.274 3.075 -5.330 1.00 0.22 C ATOM 327 NE2 HIS A 23 -8.761 3.688 -4.251 1.00 0.25 N ATOM 0 H HIS A 23 -6.541 0.408 -3.320 1.00 0.13 H new ATOM 0 HA HIS A 23 -4.446 1.484 -4.929 1.00 0.18 H new ATOM 0 HB2 HIS A 23 -5.425 2.364 -2.196 1.00 0.25 H new ATOM 0 HB3 HIS A 23 -4.619 3.346 -3.403 1.00 0.25 H new ATOM 0 HD2 HIS A 23 -7.773 3.961 -2.324 1.00 0.29 H new ATOM 0 HE1 HIS A 23 -8.823 2.978 -6.255 1.00 0.22 H new ATOM 0 HE2 HIS A 23 -9.670 4.135 -4.132 1.00 0.25 H new ATOM 335 N LEU A 24 -3.686 0.019 -2.084 1.00 0.10 N ATOM 336 CA LEU A 24 -2.588 -0.498 -1.291 1.00 0.17 C ATOM 337 C LEU A 24 -1.814 -1.538 -2.101 1.00 0.19 C ATOM 338 O LEU A 24 -0.620 -1.700 -1.907 1.00 0.20 O ATOM 339 CB LEU A 24 -3.132 -1.125 -0.008 1.00 0.19 C ATOM 340 CG LEU A 24 -2.027 -1.175 1.065 1.00 0.32 C ATOM 341 CD1 LEU A 24 -2.044 0.118 1.871 1.00 0.21 C ATOM 342 CD2 LEU A 24 -2.276 -2.361 2.000 1.00 0.48 C ATOM 0 H LEU A 24 -4.609 -0.271 -1.762 1.00 0.10 H new ATOM 0 HA LEU A 24 -1.914 0.317 -1.028 1.00 0.17 H new ATOM 0 HB2 LEU A 24 -3.980 -0.546 0.358 1.00 0.19 H new ATOM 0 HB3 LEU A 24 -3.498 -2.131 -0.212 1.00 0.19 H new ATOM 0 HG LEU A 24 -1.057 -1.291 0.582 1.00 0.32 H new ATOM 0 HD11 LEU A 24 -1.263 0.084 2.630 1.00 0.21 H new ATOM 0 HD12 LEU A 24 -1.867 0.963 1.206 1.00 0.21 H new ATOM 0 HD13 LEU A 24 -3.014 0.233 2.354 1.00 0.21 H new ATOM 0 HD21 LEU A 24 -1.494 -2.396 2.759 1.00 0.48 H new ATOM 0 HD22 LEU A 24 -3.246 -2.246 2.483 1.00 0.48 H new ATOM 0 HD23 LEU A 24 -2.265 -3.287 1.424 1.00 0.48 H new ATOM 354 N ALA A 25 -2.501 -2.242 -3.008 1.00 0.20 N ATOM 355 CA ALA A 25 -1.874 -3.261 -3.829 1.00 0.23 C ATOM 356 C ALA A 25 -0.822 -2.624 -4.734 1.00 0.25 C ATOM 357 O ALA A 25 0.349 -2.974 -4.654 1.00 0.28 O ATOM 358 CB ALA A 25 -2.939 -3.985 -4.654 1.00 0.22 C ATOM 0 H ALA A 25 -3.498 -2.117 -3.186 1.00 0.20 H new ATOM 0 HA ALA A 25 -1.378 -3.991 -3.189 1.00 0.23 H new ATOM 0 HB1 ALA A 25 -2.465 -4.750 -5.269 1.00 0.22 H new ATOM 0 HB2 ALA A 25 -3.661 -4.454 -3.985 1.00 0.22 H new ATOM 0 HB3 ALA A 25 -3.451 -3.268 -5.296 1.00 0.22 H new ATOM 364 N VAL A 26 -1.241 -1.688 -5.595 1.00 0.24 N ATOM 365 CA VAL A 26 -0.321 -1.023 -6.516 1.00 0.28 C ATOM 366 C VAL A 26 0.769 -0.280 -5.737 1.00 0.34 C ATOM 367 O VAL A 26 1.927 -0.249 -6.157 1.00 0.43 O ATOM 368 CB VAL A 26 -1.095 -0.058 -7.438 1.00 0.28 C ATOM 369 CG1 VAL A 26 -2.103 -0.849 -8.279 1.00 0.23 C ATOM 370 CG2 VAL A 26 -1.841 1.005 -6.618 1.00 0.28 C ATOM 0 H VAL A 26 -2.210 -1.377 -5.670 1.00 0.24 H new ATOM 0 HA VAL A 26 0.161 -1.777 -7.138 1.00 0.28 H new ATOM 0 HB VAL A 26 -0.379 0.444 -8.089 1.00 0.28 H new ATOM 0 HG11 VAL A 26 -2.649 -0.166 -8.930 1.00 0.23 H new ATOM 0 HG12 VAL A 26 -1.574 -1.583 -8.886 1.00 0.23 H new ATOM 0 HG13 VAL A 26 -2.804 -1.361 -7.620 1.00 0.23 H new ATOM 0 HG21 VAL A 26 -2.379 1.673 -7.291 1.00 0.28 H new ATOM 0 HG22 VAL A 26 -2.550 0.517 -5.949 1.00 0.28 H new ATOM 0 HG23 VAL A 26 -1.125 1.581 -6.031 1.00 0.28 H new ATOM 380 N HIS A 27 0.395 0.318 -4.604 1.00 0.30 N ATOM 381 CA HIS A 27 1.319 1.078 -3.781 1.00 0.38 C ATOM 382 C HIS A 27 2.391 0.161 -3.185 1.00 0.39 C ATOM 383 O HIS A 27 3.584 0.387 -3.388 1.00 0.50 O ATOM 384 CB HIS A 27 0.520 1.773 -2.680 1.00 0.42 C ATOM 385 CG HIS A 27 1.387 2.457 -1.671 1.00 0.57 C ATOM 386 ND1 HIS A 27 2.111 3.606 -1.953 1.00 0.66 N ATOM 387 CD2 HIS A 27 1.663 2.176 -0.364 1.00 0.67 C ATOM 388 CE1 HIS A 27 2.762 3.938 -0.823 1.00 0.77 C ATOM 389 NE2 HIS A 27 2.530 3.102 0.191 1.00 0.79 N ATOM 0 H HIS A 27 -0.556 0.285 -4.238 1.00 0.30 H new ATOM 0 HA HIS A 27 1.832 1.824 -4.388 1.00 0.38 H new ATOM 0 HB2 HIS A 27 -0.149 2.505 -3.132 1.00 0.42 H new ATOM 0 HB3 HIS A 27 -0.106 1.038 -2.174 1.00 0.42 H new ATOM 0 HD2 HIS A 27 1.254 1.333 0.173 1.00 0.67 H new ATOM 0 HE1 HIS A 27 3.410 4.798 -0.744 1.00 0.77 H new ATOM 0 HE2 HIS A 27 2.900 3.137 1.141 1.00 0.79 H new ATOM 397 N LYS A 28 1.966 -0.869 -2.445 1.00 0.43 N ATOM 398 CA LYS A 28 2.890 -1.787 -1.799 1.00 0.55 C ATOM 399 C LYS A 28 3.647 -2.601 -2.839 1.00 0.40 C ATOM 400 O LYS A 28 4.749 -3.032 -2.574 1.00 0.35 O ATOM 401 CB LYS A 28 2.139 -2.694 -0.806 1.00 0.79 C ATOM 402 CG LYS A 28 1.711 -4.008 -1.473 1.00 1.56 C ATOM 403 CD LYS A 28 0.831 -4.806 -0.506 1.00 3.26 C ATOM 404 CE LYS A 28 0.719 -6.260 -0.983 1.00 4.60 C ATOM 405 NZ LYS A 28 1.892 -7.059 -0.566 1.00 3.79 N ATOM 0 H LYS A 28 0.982 -1.082 -2.283 1.00 0.43 H new ATOM 0 HA LYS A 28 3.623 -1.211 -1.234 1.00 0.55 H new ATOM 0 HB2 LYS A 28 2.778 -2.909 0.050 1.00 0.79 H new ATOM 0 HB3 LYS A 28 1.261 -2.173 -0.425 1.00 0.79 H new ATOM 0 HG2 LYS A 28 1.164 -3.801 -2.393 1.00 1.56 H new ATOM 0 HG3 LYS A 28 2.589 -4.592 -1.749 1.00 1.56 H new ATOM 0 HD2 LYS A 28 1.256 -4.775 0.497 1.00 3.26 H new ATOM 0 HD3 LYS A 28 -0.160 -4.356 -0.446 1.00 3.26 H new ATOM 0 HE2 LYS A 28 -0.189 -6.707 -0.580 1.00 4.60 H new ATOM 0 HE3 LYS A 28 0.630 -6.282 -2.069 1.00 4.60 H new ATOM 0 HZ1 LYS A 28 1.753 -8.051 -0.845 1.00 3.79 H new ATOM 0 HZ2 LYS A 28 2.747 -6.686 -1.026 1.00 3.79 H new ATOM 0 HZ3 LYS A 28 2.001 -7.002 0.467 1.00 3.79 H new ATOM 419 N HIS A 29 3.061 -2.808 -4.022 1.00 0.37 N ATOM 420 CA HIS A 29 3.726 -3.553 -5.083 1.00 0.31 C ATOM 421 C HIS A 29 5.001 -2.822 -5.505 1.00 0.17 C ATOM 422 O HIS A 29 6.014 -3.456 -5.787 1.00 0.26 O ATOM 423 CB HIS A 29 2.778 -3.715 -6.273 1.00 0.29 C ATOM 424 CG HIS A 29 3.441 -4.363 -7.460 1.00 0.47 C ATOM 425 ND1 HIS A 29 3.686 -3.683 -8.648 1.00 2.08 N ATOM 426 CD2 HIS A 29 3.925 -5.629 -7.672 1.00 1.53 C ATOM 427 CE1 HIS A 29 4.283 -4.558 -9.480 1.00 1.79 C ATOM 428 NE2 HIS A 29 4.459 -5.767 -8.944 1.00 1.09 N ATOM 0 H HIS A 29 2.130 -2.469 -4.264 1.00 0.37 H new ATOM 0 HA HIS A 29 3.997 -4.544 -4.718 1.00 0.31 H new ATOM 0 HB2 HIS A 29 1.920 -4.314 -5.969 1.00 0.29 H new ATOM 0 HB3 HIS A 29 2.397 -2.736 -6.564 1.00 0.29 H new ATOM 0 HD2 HIS A 29 3.894 -6.421 -6.938 1.00 1.53 H new ATOM 0 HE1 HIS A 29 4.590 -4.305 -10.484 1.00 1.79 H new ATOM 0 HE2 HIS A 29 4.883 -6.592 -9.367 1.00 1.09 H new ATOM 436 N LYS A 30 4.947 -1.483 -5.543 1.00 0.12 N ATOM 437 CA LYS A 30 6.095 -0.675 -5.927 1.00 0.22 C ATOM 438 C LYS A 30 7.222 -0.833 -4.901 1.00 0.17 C ATOM 439 O LYS A 30 8.395 -0.850 -5.267 1.00 0.18 O ATOM 440 CB LYS A 30 5.666 0.791 -6.046 1.00 0.42 C ATOM 441 CG LYS A 30 6.679 1.558 -6.900 1.00 0.63 C ATOM 442 CD LYS A 30 6.287 3.039 -6.953 1.00 0.82 C ATOM 443 CE LYS A 30 7.100 3.759 -8.036 1.00 1.12 C ATOM 444 NZ LYS A 30 8.548 3.634 -7.794 1.00 2.08 N ATOM 0 H LYS A 30 4.114 -0.943 -5.310 1.00 0.12 H new ATOM 0 HA LYS A 30 6.471 -1.012 -6.893 1.00 0.22 H new ATOM 0 HB2 LYS A 30 4.675 0.854 -6.496 1.00 0.42 H new ATOM 0 HB3 LYS A 30 5.596 1.241 -5.056 1.00 0.42 H new ATOM 0 HG2 LYS A 30 7.679 1.451 -6.481 1.00 0.63 H new ATOM 0 HG3 LYS A 30 6.710 1.143 -7.907 1.00 0.63 H new ATOM 0 HD2 LYS A 30 5.222 3.134 -7.163 1.00 0.82 H new ATOM 0 HD3 LYS A 30 6.464 3.505 -5.984 1.00 0.82 H new ATOM 0 HE2 LYS A 30 6.856 3.343 -9.013 1.00 1.12 H new ATOM 0 HE3 LYS A 30 6.823 4.813 -8.060 1.00 1.12 H new ATOM 0 HZ1 LYS A 30 9.061 4.303 -8.403 1.00 2.08 H new ATOM 0 HZ2 LYS A 30 8.753 3.847 -6.797 1.00 2.08 H new ATOM 0 HZ3 LYS A 30 8.854 2.664 -8.011 1.00 2.08 H new ATOM 458 N HIS A 31 6.864 -0.948 -3.616 1.00 0.14 N ATOM 459 CA HIS A 31 7.844 -1.121 -2.551 1.00 0.16 C ATOM 460 C HIS A 31 8.353 -2.563 -2.565 1.00 0.40 C ATOM 461 O HIS A 31 9.554 -2.809 -2.661 1.00 0.43 O ATOM 462 CB HIS A 31 7.185 -0.789 -1.205 1.00 0.61 C ATOM 463 CG HIS A 31 6.668 0.625 -1.147 1.00 0.88 C ATOM 464 ND1 HIS A 31 7.448 1.718 -1.509 1.00 1.26 N ATOM 465 CD2 HIS A 31 5.457 1.164 -0.775 1.00 1.02 C ATOM 466 CE1 HIS A 31 6.686 2.814 -1.339 1.00 1.63 C ATOM 467 NE2 HIS A 31 5.459 2.546 -0.889 1.00 1.48 N ATOM 0 H HIS A 31 5.897 -0.923 -3.294 1.00 0.14 H new ATOM 0 HA HIS A 31 8.691 -0.451 -2.702 1.00 0.16 H new ATOM 0 HB2 HIS A 31 6.362 -1.481 -1.027 1.00 0.61 H new ATOM 0 HB3 HIS A 31 7.908 -0.941 -0.403 1.00 0.61 H new ATOM 0 HD1 HIS A 31 8.413 1.694 -1.840 1.00 1.26 H new ATOM 0 HD2 HIS A 31 4.612 0.583 -0.437 1.00 1.02 H new ATOM 0 HE1 HIS A 31 7.034 3.815 -1.547 1.00 1.63 H new ATOM 475 N GLU A 32 7.415 -3.501 -2.473 1.00 0.85 N ATOM 476 CA GLU A 32 7.686 -4.926 -2.481 1.00 1.35 C ATOM 477 C GLU A 32 7.865 -5.397 -3.929 1.00 1.89 C ATOM 478 O GLU A 32 7.209 -6.341 -4.371 1.00 3.50 O ATOM 479 CB GLU A 32 6.489 -5.621 -1.809 1.00 2.38 C ATOM 480 CG GLU A 32 6.846 -7.048 -1.385 1.00 1.56 C ATOM 481 CD GLU A 32 5.644 -7.730 -0.732 1.00 1.90 C ATOM 482 OE1 GLU A 32 4.516 -7.206 -0.913 1.00 1.04 O ATOM 483 OE2 GLU A 32 5.871 -8.759 -0.062 1.00 3.64 O ATOM 0 H GLU A 32 6.423 -3.281 -2.389 1.00 0.85 H new ATOM 0 HA GLU A 32 8.601 -5.167 -1.939 1.00 1.35 H new ATOM 0 HB2 GLU A 32 6.174 -5.047 -0.937 1.00 2.38 H new ATOM 0 HB3 GLU A 32 5.644 -5.644 -2.498 1.00 2.38 H new ATOM 0 HG2 GLU A 32 7.169 -7.622 -2.254 1.00 1.56 H new ATOM 0 HG3 GLU A 32 7.683 -7.028 -0.687 1.00 1.56 H new ATOM 490 N MET A 33 8.752 -4.725 -4.670 1.00 1.45 N ATOM 491 CA MET A 33 8.998 -5.043 -6.063 1.00 1.94 C ATOM 492 C MET A 33 10.151 -6.038 -6.167 1.00 3.75 C ATOM 493 O MET A 33 11.276 -5.732 -5.780 1.00 4.69 O ATOM 494 CB MET A 33 9.313 -3.746 -6.821 1.00 1.54 C ATOM 495 CG MET A 33 9.327 -4.006 -8.328 1.00 1.32 C ATOM 496 SD MET A 33 7.720 -4.490 -9.009 1.00 1.43 S ATOM 497 CE MET A 33 8.195 -4.707 -10.741 1.00 1.54 C ATOM 0 H MET A 33 9.313 -3.950 -4.315 1.00 1.45 H new ATOM 0 HA MET A 33 8.116 -5.503 -6.508 1.00 1.94 H new ATOM 0 HB2 MET A 33 8.568 -2.987 -6.582 1.00 1.54 H new ATOM 0 HB3 MET A 33 10.280 -3.356 -6.503 1.00 1.54 H new ATOM 0 HG2 MET A 33 9.670 -3.106 -8.838 1.00 1.32 H new ATOM 0 HG3 MET A 33 10.052 -4.790 -8.544 1.00 1.32 H new ATOM 0 HE1 MET A 33 7.324 -5.009 -11.322 1.00 1.54 H new ATOM 0 HE2 MET A 33 8.584 -3.767 -11.132 1.00 1.54 H new ATOM 0 HE3 MET A 33 8.964 -5.476 -10.814 1.00 1.54 H new