USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 223 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 14 LYS NZ :NH3+ 164:sc= -0.457! (180deg=-0.56) USER MOD Set 1.2: A 29 CYS SG : rot 25:sc= -2.16! USER MOD Set 2.1: A 12 CYS SG : rot 134:sc= -3.19! USER MOD Set 2.2: A 15 CYS SG : rot -28:sc= -4.4! USER MOD Set 2.3: A 19 ASN : amide:sc= -0.165 K(o=-11,f=-13) USER MOD Set 2.4: A 26 CYS SG : rot 36:sc= -2.97! USER MOD Single : A 13 ASN : amide:sc= -2.47 K(o=-2.5,f=-0.62) USER MOD Single : A 18 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.84) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -168:sc=-0.00447 (180deg=-0.152) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -93:sc= 0.165 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 5.594 4.801 0.777 1.00 75.14 N ATOM 128 CA ASP A 9 5.104 3.410 0.692 1.00 31.32 C ATOM 129 C ASP A 9 5.013 2.764 2.087 1.00 41.24 C ATOM 130 O ASP A 9 5.641 3.227 3.053 1.00 15.25 O ATOM 131 CB ASP A 9 5.941 2.519 -0.286 1.00 23.13 C ATOM 132 CG ASP A 9 5.328 1.126 -0.488 1.00 74.11 C ATOM 133 OD1 ASP A 9 4.107 1.061 -0.736 1.00 51.25 O ATOM 134 OD2 ASP A 9 6.034 0.109 -0.354 1.00 64.45 O ATOM 0 HA ASP A 9 4.100 3.468 0.271 1.00 31.32 H new ATOM 0 HB2 ASP A 9 6.020 3.020 -1.251 1.00 23.13 H new ATOM 0 HB3 ASP A 9 6.954 2.413 0.102 1.00 23.13 H new ATOM 139 N TRP A 10 4.213 1.691 2.187 1.00 41.54 N ATOM 140 CA TRP A 10 4.058 0.934 3.414 1.00 0.41 C ATOM 141 C TRP A 10 4.638 -0.472 3.216 1.00 1.41 C ATOM 142 O TRP A 10 4.310 -1.186 2.254 1.00 22.40 O ATOM 143 CB TRP A 10 2.579 0.897 3.847 1.00 61.14 C ATOM 144 CG TRP A 10 1.627 0.195 2.896 1.00 45.33 C ATOM 145 CD1 TRP A 10 1.072 0.683 1.746 1.00 22.14 C ATOM 146 CD2 TRP A 10 1.107 -1.125 3.048 1.00 63.43 C ATOM 147 NE1 TRP A 10 0.206 -0.233 1.212 1.00 21.33 N ATOM 148 CE2 TRP A 10 0.219 -1.356 1.991 1.00 52.40 C ATOM 149 CE3 TRP A 10 1.310 -2.119 3.988 1.00 14.21 C ATOM 150 CZ2 TRP A 10 -0.476 -2.544 1.865 1.00 74.12 C ATOM 151 CZ3 TRP A 10 0.635 -3.298 3.858 1.00 71.34 C ATOM 152 CH2 TRP A 10 -0.257 -3.500 2.809 1.00 62.10 C ATOM 0 H TRP A 10 3.659 1.332 1.410 1.00 41.54 H new ATOM 0 HA TRP A 10 4.608 1.420 4.220 1.00 0.41 H new ATOM 0 HB2 TRP A 10 2.517 0.408 4.819 1.00 61.14 H new ATOM 0 HB3 TRP A 10 2.235 1.922 3.984 1.00 61.14 H new ATOM 0 HD1 TRP A 10 1.286 1.652 1.320 1.00 22.14 H new ATOM 0 HE1 TRP A 10 -0.356 -0.099 0.371 1.00 21.33 H new ATOM 0 HE3 TRP A 10 1.992 -1.965 4.811 1.00 14.21 H new ATOM 0 HZ2 TRP A 10 -1.165 -2.707 1.050 1.00 74.12 H new ATOM 0 HZ3 TRP A 10 0.795 -4.085 4.579 1.00 71.34 H new ATOM 0 HH2 TRP A 10 -0.788 -4.438 2.742 1.00 62.10 H new ATOM 163 N LEU A 11 5.554 -0.826 4.112 1.00 51.23 N ATOM 164 CA LEU A 11 6.172 -2.150 4.169 1.00 15.12 C ATOM 165 C LEU A 11 5.325 -2.989 5.145 1.00 65.15 C ATOM 166 O LEU A 11 5.017 -2.515 6.249 1.00 0.42 O ATOM 167 CB LEU A 11 7.667 -2.005 4.634 1.00 73.52 C ATOM 168 CG LEU A 11 8.695 -3.092 4.155 1.00 51.01 C ATOM 169 CD1 LEU A 11 8.361 -4.496 4.684 1.00 14.02 C ATOM 170 CD2 LEU A 11 8.837 -3.085 2.613 1.00 55.01 C ATOM 0 H LEU A 11 5.895 -0.190 4.833 1.00 51.23 H new ATOM 0 HA LEU A 11 6.196 -2.644 3.198 1.00 15.12 H new ATOM 0 HB2 LEU A 11 8.028 -1.033 4.299 1.00 73.52 H new ATOM 0 HB3 LEU A 11 7.678 -1.991 5.724 1.00 73.52 H new ATOM 0 HG LEU A 11 9.660 -2.823 4.584 1.00 51.01 H new ATOM 0 HD11 LEU A 11 9.104 -5.207 4.322 1.00 14.02 H new ATOM 0 HD12 LEU A 11 8.369 -4.486 5.774 1.00 14.02 H new ATOM 0 HD13 LEU A 11 7.373 -4.792 4.331 1.00 14.02 H new ATOM 0 HD21 LEU A 11 9.555 -3.847 2.310 1.00 55.01 H new ATOM 0 HD22 LEU A 11 7.870 -3.296 2.158 1.00 55.01 H new ATOM 0 HD23 LEU A 11 9.187 -2.106 2.284 1.00 55.01 H new ATOM 182 N CYS A 12 4.925 -4.201 4.726 1.00 31.13 N ATOM 183 CA CYS A 12 4.098 -5.096 5.550 1.00 64.11 C ATOM 184 C CYS A 12 4.831 -5.527 6.836 1.00 20.23 C ATOM 185 O CYS A 12 6.063 -5.610 6.872 1.00 53.42 O ATOM 186 CB CYS A 12 3.676 -6.356 4.772 1.00 5.13 C ATOM 187 SG CYS A 12 2.779 -7.551 5.796 1.00 42.21 S ATOM 0 H CYS A 12 5.164 -4.586 3.812 1.00 31.13 H new ATOM 0 HA CYS A 12 3.209 -4.526 5.819 1.00 64.11 H new ATOM 0 HB2 CYS A 12 3.048 -6.064 3.930 1.00 5.13 H new ATOM 0 HB3 CYS A 12 4.563 -6.835 4.357 1.00 5.13 H new ATOM 0 HG CYS A 12 1.725 -7.965 5.157 1.00 42.21 H new ATOM 192 N ASN A 13 4.045 -5.801 7.881 1.00 31.34 N ATOM 193 CA ASN A 13 4.549 -6.290 9.178 1.00 75.41 C ATOM 194 C ASN A 13 4.315 -7.807 9.317 1.00 62.44 C ATOM 195 O ASN A 13 4.995 -8.468 10.114 1.00 21.23 O ATOM 196 CB ASN A 13 3.886 -5.505 10.346 1.00 43.15 C ATOM 197 CG ASN A 13 2.355 -5.481 10.283 1.00 13.13 C ATOM 198 OD1 ASN A 13 1.675 -6.361 10.803 1.00 4.21 O ATOM 199 ND2 ASN A 13 1.808 -4.469 9.631 1.00 24.44 N ATOM 0 H ASN A 13 3.031 -5.690 7.856 1.00 31.34 H new ATOM 0 HA ASN A 13 5.624 -6.117 9.223 1.00 75.41 H new ATOM 0 HB2 ASN A 13 4.195 -5.950 11.292 1.00 43.15 H new ATOM 0 HB3 ASN A 13 4.257 -4.480 10.340 1.00 43.15 H new ATOM 0 HD21 ASN A 13 0.793 -4.404 9.549 1.00 24.44 H new ATOM 0 HD22 ASN A 13 2.401 -3.754 9.210 1.00 24.44 H new ATOM 206 N LYS A 14 3.357 -8.360 8.542 1.00 13.04 N ATOM 207 CA LYS A 14 3.036 -9.805 8.571 1.00 53.33 C ATOM 208 C LYS A 14 3.852 -10.595 7.519 1.00 33.04 C ATOM 209 O LYS A 14 4.652 -11.461 7.908 1.00 21.10 O ATOM 210 CB LYS A 14 1.512 -10.051 8.425 1.00 13.42 C ATOM 211 CG LYS A 14 0.666 -9.449 9.585 1.00 34.13 C ATOM 212 CD LYS A 14 -0.717 -10.130 9.811 1.00 64.32 C ATOM 213 CE LYS A 14 -1.753 -9.879 8.695 1.00 23.31 C ATOM 214 NZ LYS A 14 -1.468 -10.625 7.439 1.00 62.35 N ATOM 0 H LYS A 14 2.789 -7.825 7.885 1.00 13.04 H new ATOM 0 HA LYS A 14 3.331 -10.184 9.550 1.00 53.33 H new ATOM 0 HB2 LYS A 14 1.173 -9.624 7.481 1.00 13.42 H new ATOM 0 HB3 LYS A 14 1.330 -11.124 8.374 1.00 13.42 H new ATOM 0 HG2 LYS A 14 1.242 -9.515 10.508 1.00 34.13 H new ATOM 0 HG3 LYS A 14 0.505 -8.390 9.386 1.00 34.13 H new ATOM 0 HD2 LYS A 14 -0.565 -11.205 9.911 1.00 64.32 H new ATOM 0 HD3 LYS A 14 -1.130 -9.777 10.756 1.00 64.32 H new ATOM 0 HE2 LYS A 14 -2.741 -10.160 9.058 1.00 23.31 H new ATOM 0 HE3 LYS A 14 -1.786 -8.812 8.475 1.00 23.31 H new ATOM 0 HZ1 LYS A 14 -2.318 -10.633 6.840 1.00 62.35 H new ATOM 0 HZ2 LYS A 14 -0.689 -10.161 6.929 1.00 62.35 H new ATOM 0 HZ3 LYS A 14 -1.197 -11.602 7.670 1.00 62.35 H new ATOM 228 N CYS A 15 3.667 -10.331 6.194 1.00 11.44 N ATOM 229 CA CYS A 15 4.469 -11.012 5.157 1.00 42.12 C ATOM 230 C CYS A 15 5.826 -10.312 4.955 1.00 34.54 C ATOM 231 O CYS A 15 6.824 -10.968 4.632 1.00 70.11 O ATOM 232 CB CYS A 15 3.689 -11.070 3.845 1.00 72.21 C ATOM 233 SG CYS A 15 3.128 -9.456 3.242 1.00 13.33 S ATOM 0 H CYS A 15 2.983 -9.666 5.833 1.00 11.44 H new ATOM 0 HA CYS A 15 4.669 -12.030 5.491 1.00 42.12 H new ATOM 0 HB2 CYS A 15 4.316 -11.532 3.083 1.00 72.21 H new ATOM 0 HB3 CYS A 15 2.822 -11.717 3.979 1.00 72.21 H new ATOM 0 HG CYS A 15 2.951 -8.654 4.250 1.00 13.33 H new ATOM 238 N GLY A 16 5.849 -8.985 5.163 1.00 51.01 N ATOM 239 CA GLY A 16 7.069 -8.186 5.025 1.00 13.24 C ATOM 240 C GLY A 16 7.353 -7.780 3.586 1.00 73.40 C ATOM 241 O GLY A 16 8.516 -7.606 3.202 1.00 32.12 O ATOM 0 H GLY A 16 5.027 -8.443 5.429 1.00 51.01 H new ATOM 0 HA2 GLY A 16 6.981 -7.290 5.639 1.00 13.24 H new ATOM 0 HA3 GLY A 16 7.915 -8.755 5.410 1.00 13.24 H new ATOM 245 N VAL A 17 6.283 -7.614 2.788 1.00 14.12 N ATOM 246 CA VAL A 17 6.384 -7.252 1.356 1.00 25.15 C ATOM 247 C VAL A 17 6.309 -5.725 1.147 1.00 2.53 C ATOM 248 O VAL A 17 5.957 -4.966 2.054 1.00 52.33 O ATOM 249 CB VAL A 17 5.276 -7.966 0.501 1.00 34.51 C ATOM 250 CG1 VAL A 17 5.364 -9.500 0.660 1.00 14.33 C ATOM 251 CG2 VAL A 17 3.861 -7.440 0.842 1.00 24.43 C ATOM 0 H VAL A 17 5.323 -7.726 3.114 1.00 14.12 H new ATOM 0 HA VAL A 17 7.360 -7.597 1.015 1.00 25.15 H new ATOM 0 HB VAL A 17 5.460 -7.726 -0.546 1.00 34.51 H new ATOM 0 HG11 VAL A 17 4.587 -9.973 0.059 1.00 14.33 H new ATOM 0 HG12 VAL A 17 6.342 -9.845 0.325 1.00 14.33 H new ATOM 0 HG13 VAL A 17 5.224 -9.766 1.708 1.00 14.33 H new ATOM 0 HG21 VAL A 17 3.123 -7.958 0.230 1.00 24.43 H new ATOM 0 HG22 VAL A 17 3.650 -7.621 1.896 1.00 24.43 H new ATOM 0 HG23 VAL A 17 3.812 -6.370 0.641 1.00 24.43 H new ATOM 261 N GLN A 18 6.649 -5.308 -0.071 1.00 14.55 N ATOM 262 CA GLN A 18 6.597 -3.912 -0.520 1.00 63.15 C ATOM 263 C GLN A 18 5.399 -3.774 -1.477 1.00 72.11 C ATOM 264 O GLN A 18 5.303 -4.510 -2.462 1.00 11.22 O ATOM 265 CB GLN A 18 7.968 -3.557 -1.191 1.00 63.11 C ATOM 266 CG GLN A 18 8.146 -2.083 -1.651 1.00 21.42 C ATOM 267 CD GLN A 18 7.546 -1.756 -3.023 1.00 43.21 C ATOM 268 OE1 GLN A 18 7.520 -2.597 -3.924 1.00 52.13 O ATOM 269 NE2 GLN A 18 7.028 -0.549 -3.175 1.00 55.10 N ATOM 0 H GLN A 18 6.978 -5.947 -0.795 1.00 14.55 H new ATOM 0 HA GLN A 18 6.451 -3.211 0.301 1.00 63.15 H new ATOM 0 HB2 GLN A 18 8.766 -3.795 -0.487 1.00 63.11 H new ATOM 0 HB3 GLN A 18 8.103 -4.205 -2.057 1.00 63.11 H new ATOM 0 HG2 GLN A 18 7.692 -1.429 -0.907 1.00 21.42 H new ATOM 0 HG3 GLN A 18 9.211 -1.851 -1.672 1.00 21.42 H new ATOM 0 HE21 GLN A 18 7.067 0.123 -2.408 1.00 55.10 H new ATOM 0 HE22 GLN A 18 6.590 -0.290 -4.059 1.00 55.10 H new ATOM 278 N ASN A 19 4.487 -2.843 -1.177 1.00 33.41 N ATOM 279 CA ASN A 19 3.224 -2.656 -1.924 1.00 71.45 C ATOM 280 C ASN A 19 3.256 -1.294 -2.633 1.00 44.43 C ATOM 281 O ASN A 19 4.317 -0.827 -3.050 1.00 42.40 O ATOM 282 CB ASN A 19 2.013 -2.756 -0.946 1.00 21.01 C ATOM 283 CG ASN A 19 1.882 -4.125 -0.275 1.00 52.10 C ATOM 284 OD1 ASN A 19 1.236 -5.033 -0.808 1.00 51.22 O ATOM 285 ND2 ASN A 19 2.481 -4.283 0.902 1.00 5.12 N ATOM 0 H ASN A 19 4.599 -2.189 -0.403 1.00 33.41 H new ATOM 0 HA ASN A 19 3.114 -3.437 -2.676 1.00 71.45 H new ATOM 0 HB2 ASN A 19 2.114 -1.991 -0.176 1.00 21.01 H new ATOM 0 HB3 ASN A 19 1.095 -2.539 -1.493 1.00 21.01 H new ATOM 0 HD21 ASN A 19 2.415 -5.175 1.392 1.00 5.12 H new ATOM 0 HD22 ASN A 19 3.007 -3.512 1.314 1.00 5.12 H new ATOM 292 N PHE A 20 2.080 -0.696 -2.853 1.00 70.13 N ATOM 293 CA PHE A 20 1.945 0.727 -3.194 1.00 32.04 C ATOM 294 C PHE A 20 0.950 1.347 -2.188 1.00 21.55 C ATOM 295 O PHE A 20 0.027 0.660 -1.759 1.00 42.21 O ATOM 296 CB PHE A 20 1.472 0.869 -4.659 1.00 5.54 C ATOM 297 CG PHE A 20 1.570 2.282 -5.223 1.00 71.44 C ATOM 298 CD1 PHE A 20 2.809 2.848 -5.510 1.00 72.44 C ATOM 299 CD2 PHE A 20 0.437 3.039 -5.471 1.00 60.12 C ATOM 300 CE1 PHE A 20 2.908 4.123 -6.027 1.00 22.54 C ATOM 301 CE2 PHE A 20 0.536 4.316 -5.988 1.00 62.05 C ATOM 302 CZ PHE A 20 1.771 4.859 -6.265 1.00 2.42 C ATOM 0 H PHE A 20 1.188 -1.188 -2.799 1.00 70.13 H new ATOM 0 HA PHE A 20 2.897 1.254 -3.123 1.00 32.04 H new ATOM 0 HB2 PHE A 20 2.063 0.200 -5.284 1.00 5.54 H new ATOM 0 HB3 PHE A 20 0.436 0.536 -4.727 1.00 5.54 H new ATOM 0 HD1 PHE A 20 3.708 2.279 -5.325 1.00 72.44 H new ATOM 0 HD2 PHE A 20 -0.537 2.625 -5.257 1.00 60.12 H new ATOM 0 HE1 PHE A 20 3.879 4.543 -6.245 1.00 22.54 H new ATOM 0 HE2 PHE A 20 -0.359 4.891 -6.176 1.00 62.05 H new ATOM 0 HZ PHE A 20 1.846 5.858 -6.667 1.00 2.42 H new ATOM 312 N LYS A 21 1.123 2.629 -1.791 1.00 34.03 N ATOM 313 CA LYS A 21 0.252 3.253 -0.746 1.00 13.51 C ATOM 314 C LYS A 21 -1.183 3.606 -1.229 1.00 35.33 C ATOM 315 O LYS A 21 -1.863 4.430 -0.609 1.00 54.43 O ATOM 316 CB LYS A 21 0.963 4.484 -0.077 1.00 23.11 C ATOM 317 CG LYS A 21 1.494 4.199 1.346 1.00 75.23 C ATOM 318 CD LYS A 21 2.003 5.447 2.088 1.00 24.53 C ATOM 319 CE LYS A 21 0.897 6.490 2.332 1.00 31.40 C ATOM 320 NZ LYS A 21 1.292 7.472 3.375 1.00 2.30 N ATOM 0 H LYS A 21 1.842 3.249 -2.165 1.00 34.03 H new ATOM 0 HA LYS A 21 0.107 2.482 0.011 1.00 13.51 H new ATOM 0 HB2 LYS A 21 1.794 4.799 -0.708 1.00 23.11 H new ATOM 0 HB3 LYS A 21 0.262 5.317 -0.033 1.00 23.11 H new ATOM 0 HG2 LYS A 21 0.699 3.739 1.933 1.00 75.23 H new ATOM 0 HG3 LYS A 21 2.304 3.472 1.281 1.00 75.23 H new ATOM 0 HD2 LYS A 21 2.430 5.146 3.045 1.00 24.53 H new ATOM 0 HD3 LYS A 21 2.806 5.905 1.511 1.00 24.53 H new ATOM 0 HE2 LYS A 21 0.679 7.014 1.402 1.00 31.40 H new ATOM 0 HE3 LYS A 21 -0.020 5.985 2.636 1.00 31.40 H new ATOM 0 HZ1 LYS A 21 0.524 8.159 3.513 1.00 2.30 H new ATOM 0 HZ2 LYS A 21 1.476 6.974 4.269 1.00 2.30 H new ATOM 0 HZ3 LYS A 21 2.153 7.971 3.073 1.00 2.30 H new ATOM 334 N ARG A 22 -1.649 2.980 -2.324 1.00 72.31 N ATOM 335 CA ARG A 22 -3.089 2.973 -2.699 1.00 21.24 C ATOM 336 C ARG A 22 -3.725 1.607 -2.360 1.00 73.34 C ATOM 337 O ARG A 22 -4.882 1.344 -2.710 1.00 54.53 O ATOM 338 CB ARG A 22 -3.277 3.302 -4.206 1.00 61.51 C ATOM 339 CG ARG A 22 -2.701 4.663 -4.649 1.00 61.55 C ATOM 340 CD ARG A 22 -3.282 5.853 -3.877 1.00 0.53 C ATOM 341 NE ARG A 22 -4.731 6.014 -4.089 1.00 52.33 N ATOM 342 CZ ARG A 22 -5.337 7.138 -4.517 1.00 22.20 C ATOM 343 NH1 ARG A 22 -4.628 8.235 -4.801 1.00 60.12 N ATOM 344 NH2 ARG A 22 -6.647 7.144 -4.677 1.00 74.12 N ATOM 0 H ARG A 22 -1.052 2.468 -2.973 1.00 72.31 H new ATOM 0 HA ARG A 22 -3.593 3.748 -2.121 1.00 21.24 H new ATOM 0 HB2 ARG A 22 -2.807 2.515 -4.796 1.00 61.51 H new ATOM 0 HB3 ARG A 22 -4.342 3.282 -4.438 1.00 61.51 H new ATOM 0 HG2 ARG A 22 -1.619 4.650 -4.520 1.00 61.55 H new ATOM 0 HG3 ARG A 22 -2.894 4.801 -5.713 1.00 61.55 H new ATOM 0 HD2 ARG A 22 -3.087 5.721 -2.813 1.00 0.53 H new ATOM 0 HD3 ARG A 22 -2.770 6.765 -4.184 1.00 0.53 H new ATOM 0 HE ARG A 22 -5.324 5.207 -3.896 1.00 52.33 H new ATOM 0 HH11 ARG A 22 -3.614 8.228 -4.695 1.00 60.12 H new ATOM 0 HH12 ARG A 22 -5.101 9.079 -5.124 1.00 60.12 H new ATOM 0 HH21 ARG A 22 -7.189 6.303 -4.477 1.00 74.12 H new ATOM 0 HH22 ARG A 22 -7.117 7.989 -5.001 1.00 74.12 H new ATOM 358 N ARG A 23 -2.958 0.750 -1.659 1.00 72.33 N ATOM 359 CA ARG A 23 -3.409 -0.576 -1.219 1.00 45.34 C ATOM 360 C ARG A 23 -4.097 -0.473 0.143 1.00 65.31 C ATOM 361 O ARG A 23 -3.543 0.114 1.080 1.00 12.54 O ATOM 362 CB ARG A 23 -2.207 -1.561 -1.144 1.00 74.35 C ATOM 363 CG ARG A 23 -1.555 -1.893 -2.509 1.00 55.55 C ATOM 364 CD ARG A 23 -2.261 -3.028 -3.276 1.00 74.12 C ATOM 365 NE ARG A 23 -3.741 -2.877 -3.322 1.00 24.41 N ATOM 366 CZ ARG A 23 -4.446 -2.249 -4.287 1.00 10.11 C ATOM 367 NH1 ARG A 23 -3.845 -1.691 -5.341 1.00 12.15 N ATOM 368 NH2 ARG A 23 -5.761 -2.142 -4.164 1.00 24.25 N ATOM 0 H ARG A 23 -2.000 0.965 -1.382 1.00 72.33 H new ATOM 0 HA ARG A 23 -4.125 -0.960 -1.946 1.00 45.34 H new ATOM 0 HB2 ARG A 23 -1.447 -1.136 -0.488 1.00 74.35 H new ATOM 0 HB3 ARG A 23 -2.544 -2.489 -0.683 1.00 74.35 H new ATOM 0 HG2 ARG A 23 -1.553 -0.996 -3.128 1.00 55.55 H new ATOM 0 HG3 ARG A 23 -0.514 -2.170 -2.346 1.00 55.55 H new ATOM 0 HD2 ARG A 23 -1.875 -3.064 -4.295 1.00 74.12 H new ATOM 0 HD3 ARG A 23 -2.015 -3.981 -2.808 1.00 74.12 H new ATOM 0 HE ARG A 23 -4.272 -3.286 -2.553 1.00 24.41 H new ATOM 0 HH11 ARG A 23 -2.830 -1.733 -5.431 1.00 12.15 H new ATOM 0 HH12 ARG A 23 -4.401 -1.222 -6.056 1.00 12.15 H new ATOM 0 HH21 ARG A 23 -6.230 -2.532 -3.347 1.00 24.25 H new ATOM 0 HH22 ARG A 23 -6.304 -1.670 -4.887 1.00 24.25 H new ATOM 382 N GLU A 24 -5.310 -1.037 0.216 1.00 42.21 N ATOM 383 CA GLU A 24 -6.074 -1.177 1.468 1.00 24.43 C ATOM 384 C GLU A 24 -5.364 -2.212 2.360 1.00 75.11 C ATOM 385 O GLU A 24 -5.251 -2.047 3.575 1.00 11.00 O ATOM 386 CB GLU A 24 -7.545 -1.655 1.203 1.00 0.41 C ATOM 387 CG GLU A 24 -8.348 -0.857 0.135 1.00 54.44 C ATOM 388 CD GLU A 24 -8.062 -1.229 -1.345 1.00 74.01 C ATOM 389 OE1 GLU A 24 -7.325 -2.202 -1.623 1.00 51.01 O ATOM 390 OE2 GLU A 24 -8.603 -0.551 -2.240 1.00 33.13 O ATOM 0 H GLU A 24 -5.795 -1.413 -0.599 1.00 42.21 H new ATOM 0 HA GLU A 24 -6.121 -0.202 1.954 1.00 24.43 H new ATOM 0 HB2 GLU A 24 -7.515 -2.701 0.897 1.00 0.41 H new ATOM 0 HB3 GLU A 24 -8.093 -1.614 2.144 1.00 0.41 H new ATOM 0 HG2 GLU A 24 -9.412 -1.000 0.326 1.00 54.44 H new ATOM 0 HG3 GLU A 24 -8.139 0.204 0.270 1.00 54.44 H new ATOM 397 N LYS A 25 -4.921 -3.297 1.701 1.00 1.44 N ATOM 398 CA LYS A 25 -4.225 -4.444 2.316 1.00 74.41 C ATOM 399 C LYS A 25 -3.117 -4.948 1.374 1.00 63.40 C ATOM 400 O LYS A 25 -3.015 -4.489 0.227 1.00 61.01 O ATOM 401 CB LYS A 25 -5.228 -5.596 2.617 1.00 43.11 C ATOM 402 CG LYS A 25 -6.310 -5.261 3.663 1.00 74.20 C ATOM 403 CD LYS A 25 -7.287 -6.427 3.907 1.00 21.32 C ATOM 404 CE LYS A 25 -8.354 -6.086 4.952 1.00 4.04 C ATOM 405 NZ LYS A 25 -9.334 -7.189 5.119 1.00 71.33 N ATOM 0 H LYS A 25 -5.041 -3.404 0.694 1.00 1.44 H new ATOM 0 HA LYS A 25 -3.780 -4.117 3.256 1.00 74.41 H new ATOM 0 HB2 LYS A 25 -5.719 -5.882 1.687 1.00 43.11 H new ATOM 0 HB3 LYS A 25 -4.667 -6.465 2.962 1.00 43.11 H new ATOM 0 HG2 LYS A 25 -5.829 -4.994 4.604 1.00 74.20 H new ATOM 0 HG3 LYS A 25 -6.871 -4.387 3.332 1.00 74.20 H new ATOM 0 HD2 LYS A 25 -7.773 -6.692 2.968 1.00 21.32 H new ATOM 0 HD3 LYS A 25 -6.728 -7.303 4.235 1.00 21.32 H new ATOM 0 HE2 LYS A 25 -7.873 -5.879 5.908 1.00 4.04 H new ATOM 0 HE3 LYS A 25 -8.877 -5.177 4.655 1.00 4.04 H new ATOM 0 HZ1 LYS A 25 -10.040 -6.921 5.834 1.00 71.33 H new ATOM 0 HZ2 LYS A 25 -9.811 -7.370 4.213 1.00 71.33 H new ATOM 0 HZ3 LYS A 25 -8.839 -8.050 5.427 1.00 71.33 H new ATOM 419 N CYS A 26 -2.279 -5.886 1.878 1.00 54.33 N ATOM 420 CA CYS A 26 -1.236 -6.557 1.058 1.00 20.43 C ATOM 421 C CYS A 26 -1.862 -7.379 -0.078 1.00 42.43 C ATOM 422 O CYS A 26 -2.976 -7.899 0.062 1.00 33.00 O ATOM 423 CB CYS A 26 -0.320 -7.455 1.925 1.00 71.32 C ATOM 424 SG CYS A 26 1.027 -6.545 2.729 1.00 21.24 S ATOM 0 H CYS A 26 -2.304 -6.197 2.849 1.00 54.33 H new ATOM 0 HA CYS A 26 -0.623 -5.771 0.618 1.00 20.43 H new ATOM 0 HB2 CYS A 26 -0.923 -7.947 2.688 1.00 71.32 H new ATOM 0 HB3 CYS A 26 0.104 -8.240 1.299 1.00 71.32 H new ATOM 0 HG CYS A 26 0.606 -5.365 3.078 1.00 21.24 H new ATOM 429 N PHE A 27 -1.104 -7.513 -1.183 1.00 13.25 N ATOM 430 CA PHE A 27 -1.568 -8.186 -2.415 1.00 60.33 C ATOM 431 C PHE A 27 -1.832 -9.700 -2.228 1.00 4.14 C ATOM 432 O PHE A 27 -2.386 -10.339 -3.132 1.00 12.31 O ATOM 433 CB PHE A 27 -0.575 -7.925 -3.588 1.00 22.24 C ATOM 434 CG PHE A 27 0.873 -8.400 -3.367 1.00 3.32 C ATOM 435 CD1 PHE A 27 1.819 -7.560 -2.776 1.00 41.12 C ATOM 436 CD2 PHE A 27 1.288 -9.670 -3.770 1.00 31.35 C ATOM 437 CE1 PHE A 27 3.121 -7.976 -2.594 1.00 62.02 C ATOM 438 CE2 PHE A 27 2.594 -10.084 -3.583 1.00 32.33 C ATOM 439 CZ PHE A 27 3.509 -9.237 -2.994 1.00 14.13 C ATOM 0 H PHE A 27 -0.150 -7.157 -1.248 1.00 13.25 H new ATOM 0 HA PHE A 27 -2.534 -7.746 -2.664 1.00 60.33 H new ATOM 0 HB2 PHE A 27 -0.964 -8.413 -4.482 1.00 22.24 H new ATOM 0 HB3 PHE A 27 -0.558 -6.854 -3.791 1.00 22.24 H new ATOM 0 HD1 PHE A 27 1.527 -6.570 -2.457 1.00 41.12 H new ATOM 0 HD2 PHE A 27 0.579 -10.339 -4.235 1.00 31.35 H new ATOM 0 HE1 PHE A 27 3.839 -7.312 -2.137 1.00 62.02 H new ATOM 0 HE2 PHE A 27 2.898 -11.071 -3.898 1.00 32.33 H new ATOM 0 HZ PHE A 27 4.529 -9.561 -2.846 1.00 14.13 H new ATOM 449 N LYS A 28 -1.459 -10.266 -1.056 1.00 70.15 N ATOM 450 CA LYS A 28 -1.701 -11.694 -0.755 1.00 24.40 C ATOM 451 C LYS A 28 -1.884 -11.963 0.752 1.00 13.52 C ATOM 452 O LYS A 28 -2.611 -12.886 1.122 1.00 51.04 O ATOM 453 CB LYS A 28 -0.557 -12.575 -1.374 1.00 0.23 C ATOM 454 CG LYS A 28 0.906 -12.133 -1.070 1.00 41.43 C ATOM 455 CD LYS A 28 1.398 -12.488 0.344 1.00 4.50 C ATOM 456 CE LYS A 28 2.893 -12.239 0.532 1.00 44.41 C ATOM 457 NZ LYS A 28 3.727 -13.153 -0.298 1.00 13.14 N ATOM 0 H LYS A 28 -0.991 -9.756 -0.307 1.00 70.15 H new ATOM 0 HA LYS A 28 -2.646 -11.975 -1.220 1.00 24.40 H new ATOM 0 HB2 LYS A 28 -0.685 -13.598 -1.019 1.00 0.23 H new ATOM 0 HB3 LYS A 28 -0.689 -12.594 -2.456 1.00 0.23 H new ATOM 0 HG2 LYS A 28 1.571 -12.595 -1.799 1.00 41.43 H new ATOM 0 HG3 LYS A 28 0.983 -11.054 -1.208 1.00 41.43 H new ATOM 0 HD2 LYS A 28 0.842 -11.901 1.075 1.00 4.50 H new ATOM 0 HD3 LYS A 28 1.181 -13.537 0.546 1.00 4.50 H new ATOM 0 HE2 LYS A 28 3.122 -11.205 0.273 1.00 44.41 H new ATOM 0 HE3 LYS A 28 3.151 -12.369 1.583 1.00 44.41 H new ATOM 0 HZ1 LYS A 28 4.719 -13.091 0.008 1.00 13.14 H new ATOM 0 HZ2 LYS A 28 3.390 -14.130 -0.184 1.00 13.14 H new ATOM 0 HZ3 LYS A 28 3.655 -12.877 -1.298 1.00 13.14 H new ATOM 471 N CYS A 29 -1.202 -11.184 1.608 1.00 73.23 N ATOM 472 CA CYS A 29 -1.184 -11.422 3.054 1.00 51.31 C ATOM 473 C CYS A 29 -2.374 -10.768 3.772 1.00 42.13 C ATOM 474 O CYS A 29 -2.778 -11.215 4.856 1.00 20.23 O ATOM 475 CB CYS A 29 0.137 -10.887 3.577 1.00 55.03 C ATOM 476 SG CYS A 29 0.403 -11.095 5.359 1.00 25.44 S ATOM 0 H CYS A 29 -0.652 -10.377 1.315 1.00 73.23 H new ATOM 0 HA CYS A 29 -1.278 -12.490 3.252 1.00 51.31 H new ATOM 0 HB2 CYS A 29 0.948 -11.383 3.044 1.00 55.03 H new ATOM 0 HB3 CYS A 29 0.201 -9.826 3.338 1.00 55.03 H new ATOM 0 HG CYS A 29 -0.305 -12.096 5.790 1.00 25.44 H new ATOM 481 N GLY A 30 -2.908 -9.693 3.170 1.00 42.11 N ATOM 482 CA GLY A 30 -4.124 -9.046 3.662 1.00 22.22 C ATOM 483 C GLY A 30 -3.960 -8.323 4.991 1.00 1.20 C ATOM 484 O GLY A 30 -4.904 -8.273 5.784 1.00 33.25 O ATOM 0 H GLY A 30 -2.511 -9.256 2.338 1.00 42.11 H new ATOM 0 HA2 GLY A 30 -4.468 -8.332 2.914 1.00 22.22 H new ATOM 0 HA3 GLY A 30 -4.905 -9.800 3.767 1.00 22.22 H new ATOM 488 N VAL A 31 -2.759 -7.768 5.247 1.00 53.33 N ATOM 489 CA VAL A 31 -2.550 -6.884 6.407 1.00 3.02 C ATOM 490 C VAL A 31 -3.129 -5.485 6.085 1.00 23.43 C ATOM 491 O VAL A 31 -2.775 -4.906 5.052 1.00 34.14 O ATOM 492 CB VAL A 31 -1.038 -6.768 6.841 1.00 42.50 C ATOM 493 CG1 VAL A 31 -0.144 -6.263 5.705 1.00 63.43 C ATOM 494 CG2 VAL A 31 -0.877 -5.879 8.101 1.00 23.33 C ATOM 0 H VAL A 31 -1.929 -7.915 4.673 1.00 53.33 H new ATOM 0 HA VAL A 31 -3.071 -7.328 7.255 1.00 3.02 H new ATOM 0 HB VAL A 31 -0.709 -7.777 7.089 1.00 42.50 H new ATOM 0 HG11 VAL A 31 0.887 -6.200 6.054 1.00 63.43 H new ATOM 0 HG12 VAL A 31 -0.201 -6.953 4.863 1.00 63.43 H new ATOM 0 HG13 VAL A 31 -0.481 -5.276 5.389 1.00 63.43 H new ATOM 0 HG21 VAL A 31 0.177 -5.820 8.373 1.00 23.33 H new ATOM 0 HG22 VAL A 31 -1.254 -4.878 7.891 1.00 23.33 H new ATOM 0 HG23 VAL A 31 -1.441 -6.313 8.927 1.00 23.33 H new ATOM 504 N PRO A 32 -4.078 -4.952 6.917 1.00 0.52 N ATOM 505 CA PRO A 32 -4.612 -3.590 6.724 1.00 74.41 C ATOM 506 C PRO A 32 -3.498 -2.528 6.827 1.00 62.41 C ATOM 507 O PRO A 32 -2.650 -2.588 7.731 1.00 40.21 O ATOM 508 CB PRO A 32 -5.672 -3.445 7.852 1.00 3.21 C ATOM 509 CG PRO A 32 -5.300 -4.494 8.863 1.00 30.12 C ATOM 510 CD PRO A 32 -4.725 -5.640 8.070 1.00 4.52 C ATOM 0 HA PRO A 32 -5.043 -3.439 5.734 1.00 74.41 H new ATOM 0 HB2 PRO A 32 -5.650 -2.447 8.290 1.00 3.21 H new ATOM 0 HB3 PRO A 32 -6.681 -3.603 7.470 1.00 3.21 H new ATOM 0 HG2 PRO A 32 -4.573 -4.109 9.577 1.00 30.12 H new ATOM 0 HG3 PRO A 32 -6.171 -4.812 9.435 1.00 30.12 H new ATOM 0 HD2 PRO A 32 -4.006 -6.215 8.653 1.00 4.52 H new ATOM 0 HD3 PRO A 32 -5.499 -6.335 7.744 1.00 4.52 H new ATOM 518 N LYS A 33 -3.529 -1.566 5.892 1.00 21.12 N ATOM 519 CA LYS A 33 -2.504 -0.524 5.747 1.00 13.05 C ATOM 520 C LYS A 33 -2.483 0.412 6.973 1.00 15.54 C ATOM 521 O LYS A 33 -1.439 0.970 7.324 1.00 4.34 O ATOM 522 CB LYS A 33 -2.758 0.300 4.455 1.00 55.32 C ATOM 523 CG LYS A 33 -1.588 1.252 4.068 1.00 73.21 C ATOM 524 CD LYS A 33 -2.034 2.650 3.603 1.00 62.41 C ATOM 525 CE LYS A 33 -2.791 3.407 4.712 1.00 32.30 C ATOM 526 NZ LYS A 33 -2.803 4.867 4.481 1.00 72.33 N ATOM 0 H LYS A 33 -4.279 -1.490 5.205 1.00 21.12 H new ATOM 0 HA LYS A 33 -1.533 -1.014 5.676 1.00 13.05 H new ATOM 0 HB2 LYS A 33 -2.942 -0.387 3.629 1.00 55.32 H new ATOM 0 HB3 LYS A 33 -3.665 0.891 4.586 1.00 55.32 H new ATOM 0 HG2 LYS A 33 -0.926 1.362 4.927 1.00 73.21 H new ATOM 0 HG3 LYS A 33 -1.005 0.787 3.273 1.00 73.21 H new ATOM 0 HD2 LYS A 33 -1.161 3.228 3.299 1.00 62.41 H new ATOM 0 HD3 LYS A 33 -2.674 2.554 2.726 1.00 62.41 H new ATOM 0 HE2 LYS A 33 -3.816 3.041 4.765 1.00 32.30 H new ATOM 0 HE3 LYS A 33 -2.327 3.197 5.676 1.00 32.30 H new ATOM 0 HZ1 LYS A 33 -3.322 5.336 5.250 1.00 72.33 H new ATOM 0 HZ2 LYS A 33 -1.826 5.223 4.456 1.00 72.33 H new ATOM 0 HZ3 LYS A 33 -3.269 5.071 3.574 1.00 72.33 H new ATOM 540 N SER A 34 -3.658 0.570 7.602 1.00 11.14 N ATOM 541 CA SER A 34 -3.829 1.335 8.841 1.00 13.53 C ATOM 542 C SER A 34 -2.959 0.753 9.975 1.00 51.01 C ATOM 543 O SER A 34 -2.348 1.494 10.745 1.00 73.25 O ATOM 544 CB SER A 34 -5.327 1.329 9.230 1.00 35.00 C ATOM 545 OG SER A 34 -5.563 1.956 10.480 1.00 52.31 O ATOM 0 H SER A 34 -4.527 0.163 7.257 1.00 11.14 H new ATOM 0 HA SER A 34 -3.502 2.362 8.680 1.00 13.53 H new ATOM 0 HB2 SER A 34 -5.902 1.838 8.457 1.00 35.00 H new ATOM 0 HB3 SER A 34 -5.685 0.300 9.269 1.00 35.00 H new ATOM 0 HG SER A 34 -5.544 1.283 11.192 1.00 52.31 H new ATOM 551 N GLU A 35 -2.896 -0.589 10.038 1.00 25.33 N ATOM 552 CA GLU A 35 -2.108 -1.339 11.045 1.00 70.23 C ATOM 553 C GLU A 35 -0.713 -1.717 10.494 1.00 40.12 C ATOM 554 O GLU A 35 -0.005 -2.535 11.093 1.00 34.05 O ATOM 555 CB GLU A 35 -2.898 -2.615 11.484 1.00 42.52 C ATOM 556 CG GLU A 35 -4.089 -2.367 12.451 1.00 44.00 C ATOM 557 CD GLU A 35 -5.180 -1.420 11.912 1.00 43.03 C ATOM 558 OE1 GLU A 35 -5.699 -1.677 10.811 1.00 12.45 O ATOM 559 OE2 GLU A 35 -5.501 -0.403 12.567 1.00 13.23 O ATOM 0 H GLU A 35 -3.395 -1.194 9.386 1.00 25.33 H new ATOM 0 HA GLU A 35 -1.953 -0.700 11.914 1.00 70.23 H new ATOM 0 HB2 GLU A 35 -3.276 -3.112 10.591 1.00 42.52 H new ATOM 0 HB3 GLU A 35 -2.202 -3.305 11.962 1.00 42.52 H new ATOM 0 HG2 GLU A 35 -4.548 -3.326 12.691 1.00 44.00 H new ATOM 0 HG3 GLU A 35 -3.701 -1.957 13.383 1.00 44.00 H new ATOM 566 N ALA A 36 -0.315 -1.107 9.364 1.00 74.44 N ATOM 567 CA ALA A 36 0.984 -1.379 8.711 1.00 74.44 C ATOM 568 C ALA A 36 1.884 -0.136 8.742 1.00 21.51 C ATOM 569 O ALA A 36 3.105 -0.250 8.924 1.00 25.11 O ATOM 570 CB ALA A 36 0.753 -1.860 7.286 1.00 45.43 C ATOM 0 H ALA A 36 -0.881 -0.413 8.876 1.00 74.44 H new ATOM 0 HA ALA A 36 1.499 -2.166 9.262 1.00 74.44 H new ATOM 0 HB1 ALA A 36 1.713 -2.059 6.809 1.00 45.43 H new ATOM 0 HB2 ALA A 36 0.159 -2.774 7.302 1.00 45.43 H new ATOM 0 HB3 ALA A 36 0.221 -1.092 6.724 1.00 45.43 H new