USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 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 12 CYS SG : rot -169:sc= -2.65! USER MOD Set 1.2: A 15 CYS SG : rot -80:sc= -4.01! USER MOD Set 1.3: A 19 ASN : amide:sc= -3.58! C(o=-12!,f=-20!) USER MOD Set 1.4: A 26 CYS SG : rot 10:sc= -0.946! USER MOD Set 1.5: A 28 LYS NZ :NH3+ -107:sc= -0.609! (180deg=-1.55) USER MOD Single : A 13 ASN : amide:sc= -1.82 K(o=-1.8,f=-9.3!) USER MOD Single : A 14 LYS NZ :NH3+ -149:sc= 0.329 (180deg=0.0621) USER MOD Single : A 18 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.65) USER MOD Single : A 21 LYS NZ :NH3+ 137:sc= 0.555 (180deg=-0.294) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 100:sc= -2.94! USER MOD Single : A 33 LYS NZ :NH3+ -143:sc= -1.49 (180deg=-3.6!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 4.303 5.151 0.094 1.00 24.53 N ATOM 128 CA ASP A 9 4.155 3.675 0.236 1.00 31.21 C ATOM 129 C ASP A 9 4.275 3.170 1.692 1.00 3.11 C ATOM 130 O ASP A 9 4.351 3.970 2.634 1.00 14.03 O ATOM 131 CB ASP A 9 5.111 2.940 -0.737 1.00 21.43 C ATOM 132 CG ASP A 9 4.815 3.188 -2.232 1.00 72.41 C ATOM 133 OD1 ASP A 9 3.827 3.878 -2.567 1.00 53.53 O ATOM 134 OD2 ASP A 9 5.573 2.671 -3.079 1.00 71.53 O ATOM 0 HA ASP A 9 3.131 3.431 -0.046 1.00 31.21 H new ATOM 0 HB2 ASP A 9 6.134 3.251 -0.525 1.00 21.43 H new ATOM 0 HB3 ASP A 9 5.056 1.869 -0.541 1.00 21.43 H new ATOM 139 N TRP A 10 4.207 1.832 1.867 1.00 64.22 N ATOM 140 CA TRP A 10 4.329 1.178 3.185 1.00 65.32 C ATOM 141 C TRP A 10 4.961 -0.217 3.060 1.00 23.21 C ATOM 142 O TRP A 10 5.126 -0.756 1.958 1.00 11.30 O ATOM 143 CB TRP A 10 2.962 1.123 3.926 1.00 74.02 C ATOM 144 CG TRP A 10 1.823 0.444 3.190 1.00 4.54 C ATOM 145 CD1 TRP A 10 1.027 1.000 2.234 1.00 22.33 C ATOM 146 CD2 TRP A 10 1.326 -0.891 3.386 1.00 4.42 C ATOM 147 NE1 TRP A 10 0.081 0.103 1.816 1.00 24.04 N ATOM 148 CE2 TRP A 10 0.237 -1.062 2.513 1.00 41.43 C ATOM 149 CE3 TRP A 10 1.699 -1.953 4.209 1.00 3.12 C ATOM 150 CZ2 TRP A 10 -0.482 -2.250 2.443 1.00 40.11 C ATOM 151 CZ3 TRP A 10 0.983 -3.130 4.144 1.00 73.32 C ATOM 152 CH2 TRP A 10 -0.102 -3.267 3.270 1.00 2.22 C ATOM 0 H TRP A 10 4.066 1.177 1.098 1.00 64.22 H new ATOM 0 HA TRP A 10 4.999 1.787 3.791 1.00 65.32 H new ATOM 0 HB2 TRP A 10 3.109 0.610 4.876 1.00 74.02 H new ATOM 0 HB3 TRP A 10 2.658 2.144 4.159 1.00 74.02 H new ATOM 0 HD1 TRP A 10 1.128 2.008 1.858 1.00 22.33 H new ATOM 0 HE1 TRP A 10 -0.625 0.276 1.101 1.00 24.04 H new ATOM 0 HE3 TRP A 10 2.535 -1.856 4.886 1.00 3.12 H new ATOM 0 HZ2 TRP A 10 -1.310 -2.364 1.760 1.00 40.11 H new ATOM 0 HZ3 TRP A 10 1.264 -3.959 4.777 1.00 73.32 H new ATOM 0 HH2 TRP A 10 -0.650 -4.197 3.250 1.00 2.22 H new ATOM 163 N LEU A 11 5.330 -0.773 4.223 1.00 62.42 N ATOM 164 CA LEU A 11 5.995 -2.077 4.355 1.00 32.35 C ATOM 165 C LEU A 11 5.112 -2.937 5.294 1.00 51.32 C ATOM 166 O LEU A 11 4.732 -2.474 6.376 1.00 71.11 O ATOM 167 CB LEU A 11 7.440 -1.859 4.937 1.00 62.21 C ATOM 168 CG LEU A 11 8.570 -2.873 4.538 1.00 73.14 C ATOM 169 CD1 LEU A 11 8.240 -4.329 4.915 1.00 30.23 C ATOM 170 CD2 LEU A 11 8.933 -2.736 3.045 1.00 74.15 C ATOM 0 H LEU A 11 5.170 -0.316 5.121 1.00 62.42 H new ATOM 0 HA LEU A 11 6.107 -2.586 3.398 1.00 32.35 H new ATOM 0 HB2 LEU A 11 7.769 -0.863 4.642 1.00 62.21 H new ATOM 0 HB3 LEU A 11 7.363 -1.860 6.024 1.00 62.21 H new ATOM 0 HG LEU A 11 9.448 -2.608 5.127 1.00 73.14 H new ATOM 0 HD11 LEU A 11 9.061 -4.978 4.612 1.00 30.23 H new ATOM 0 HD12 LEU A 11 8.098 -4.402 5.993 1.00 30.23 H new ATOM 0 HD13 LEU A 11 7.327 -4.638 4.407 1.00 30.23 H new ATOM 0 HD21 LEU A 11 9.718 -3.449 2.794 1.00 74.15 H new ATOM 0 HD22 LEU A 11 8.052 -2.938 2.436 1.00 74.15 H new ATOM 0 HD23 LEU A 11 9.286 -1.724 2.848 1.00 74.15 H new ATOM 182 N CYS A 12 4.774 -4.162 4.854 1.00 71.13 N ATOM 183 CA CYS A 12 3.955 -5.126 5.622 1.00 45.12 C ATOM 184 C CYS A 12 4.626 -5.558 6.939 1.00 14.12 C ATOM 185 O CYS A 12 5.857 -5.559 7.053 1.00 5.32 O ATOM 186 CB CYS A 12 3.695 -6.367 4.752 1.00 52.21 C ATOM 187 SG CYS A 12 2.708 -6.021 3.279 1.00 71.03 S ATOM 0 H CYS A 12 5.064 -4.518 3.943 1.00 71.13 H new ATOM 0 HA CYS A 12 3.021 -4.629 5.883 1.00 45.12 H new ATOM 0 HB2 CYS A 12 4.651 -6.794 4.447 1.00 52.21 H new ATOM 0 HB3 CYS A 12 3.186 -7.121 5.352 1.00 52.21 H new ATOM 0 HG CYS A 12 2.339 -7.141 2.731 1.00 71.03 H new ATOM 192 N ASN A 13 3.794 -5.957 7.919 1.00 14.40 N ATOM 193 CA ASN A 13 4.261 -6.487 9.220 1.00 42.32 C ATOM 194 C ASN A 13 4.123 -8.022 9.273 1.00 33.51 C ATOM 195 O ASN A 13 4.888 -8.698 9.971 1.00 74.43 O ATOM 196 CB ASN A 13 3.512 -5.800 10.399 1.00 72.03 C ATOM 197 CG ASN A 13 1.973 -5.895 10.367 1.00 32.21 C ATOM 198 OD1 ASN A 13 1.390 -6.836 9.840 1.00 12.42 O ATOM 199 ND2 ASN A 13 1.303 -4.915 10.957 1.00 13.11 N ATOM 0 H ASN A 13 2.778 -5.922 7.834 1.00 14.40 H new ATOM 0 HA ASN A 13 5.320 -6.253 9.324 1.00 42.32 H new ATOM 0 HB2 ASN A 13 3.864 -6.239 11.333 1.00 72.03 H new ATOM 0 HB3 ASN A 13 3.791 -4.747 10.417 1.00 72.03 H new ATOM 0 HD21 ASN A 13 0.283 -4.935 10.978 1.00 13.11 H new ATOM 0 HD22 ASN A 13 1.807 -4.141 11.390 1.00 13.11 H new ATOM 206 N LYS A 14 3.130 -8.560 8.527 1.00 74.11 N ATOM 207 CA LYS A 14 2.856 -10.008 8.466 1.00 61.31 C ATOM 208 C LYS A 14 3.828 -10.710 7.486 1.00 31.41 C ATOM 209 O LYS A 14 4.738 -11.423 7.931 1.00 13.42 O ATOM 210 CB LYS A 14 1.375 -10.267 8.078 1.00 13.31 C ATOM 211 CG LYS A 14 0.329 -9.937 9.172 1.00 0.30 C ATOM 212 CD LYS A 14 -1.131 -10.139 8.674 1.00 43.22 C ATOM 213 CE LYS A 14 -1.410 -11.565 8.156 1.00 15.32 C ATOM 214 NZ LYS A 14 -2.768 -11.689 7.569 1.00 32.54 N ATOM 0 H LYS A 14 2.499 -8.000 7.953 1.00 74.11 H new ATOM 0 HA LYS A 14 3.021 -10.433 9.456 1.00 61.31 H new ATOM 0 HB2 LYS A 14 1.143 -9.680 7.190 1.00 13.31 H new ATOM 0 HB3 LYS A 14 1.268 -11.316 7.803 1.00 13.31 H new ATOM 0 HG2 LYS A 14 0.505 -10.570 10.042 1.00 0.30 H new ATOM 0 HG3 LYS A 14 0.460 -8.905 9.497 1.00 0.30 H new ATOM 0 HD2 LYS A 14 -1.819 -9.915 9.489 1.00 43.22 H new ATOM 0 HD3 LYS A 14 -1.337 -9.424 7.877 1.00 43.22 H new ATOM 0 HE2 LYS A 14 -0.665 -11.830 7.405 1.00 15.32 H new ATOM 0 HE3 LYS A 14 -1.303 -12.276 8.976 1.00 15.32 H new ATOM 0 HZ1 LYS A 14 -3.122 -12.656 7.714 1.00 32.54 H new ATOM 0 HZ2 LYS A 14 -3.409 -11.013 8.031 1.00 32.54 H new ATOM 0 HZ3 LYS A 14 -2.726 -11.485 6.550 1.00 32.54 H new ATOM 228 N CYS A 15 3.637 -10.511 6.152 1.00 74.34 N ATOM 229 CA CYS A 15 4.544 -11.080 5.138 1.00 51.14 C ATOM 230 C CYS A 15 5.905 -10.356 5.135 1.00 21.43 C ATOM 231 O CYS A 15 6.947 -10.972 4.880 1.00 41.44 O ATOM 232 CB CYS A 15 3.907 -10.977 3.757 1.00 21.12 C ATOM 233 SG CYS A 15 3.597 -9.272 3.229 1.00 70.32 S ATOM 0 H CYS A 15 2.867 -9.964 5.765 1.00 74.34 H new ATOM 0 HA CYS A 15 4.714 -12.127 5.388 1.00 51.14 H new ATOM 0 HB2 CYS A 15 4.557 -11.462 3.029 1.00 21.12 H new ATOM 0 HB3 CYS A 15 2.965 -11.525 3.758 1.00 21.12 H new ATOM 0 HG CYS A 15 2.507 -8.836 3.787 1.00 70.32 H new ATOM 238 N GLY A 16 5.871 -9.038 5.411 1.00 2.34 N ATOM 239 CA GLY A 16 7.075 -8.209 5.457 1.00 2.12 C ATOM 240 C GLY A 16 7.586 -7.816 4.078 1.00 74.20 C ATOM 241 O GLY A 16 8.798 -7.668 3.885 1.00 11.13 O ATOM 0 H GLY A 16 5.010 -8.527 5.606 1.00 2.34 H new ATOM 0 HA2 GLY A 16 6.865 -7.306 6.030 1.00 2.12 H new ATOM 0 HA3 GLY A 16 7.859 -8.748 5.988 1.00 2.12 H new ATOM 245 N VAL A 17 6.660 -7.646 3.110 1.00 25.32 N ATOM 246 CA VAL A 17 6.994 -7.204 1.728 1.00 54.10 C ATOM 247 C VAL A 17 6.696 -5.702 1.556 1.00 43.24 C ATOM 248 O VAL A 17 6.062 -5.085 2.413 1.00 42.03 O ATOM 249 CB VAL A 17 6.218 -8.035 0.630 1.00 54.14 C ATOM 250 CG1 VAL A 17 6.319 -9.549 0.915 1.00 54.55 C ATOM 251 CG2 VAL A 17 4.743 -7.585 0.472 1.00 63.01 C ATOM 0 H VAL A 17 5.664 -7.809 3.257 1.00 25.32 H new ATOM 0 HA VAL A 17 8.060 -7.382 1.585 1.00 54.10 H new ATOM 0 HB VAL A 17 6.703 -7.833 -0.325 1.00 54.14 H new ATOM 0 HG11 VAL A 17 5.778 -10.101 0.147 1.00 54.55 H new ATOM 0 HG12 VAL A 17 7.366 -9.851 0.909 1.00 54.55 H new ATOM 0 HG13 VAL A 17 5.885 -9.765 1.891 1.00 54.55 H new ATOM 0 HG21 VAL A 17 4.258 -8.189 -0.295 1.00 63.01 H new ATOM 0 HG22 VAL A 17 4.220 -7.713 1.420 1.00 63.01 H new ATOM 0 HG23 VAL A 17 4.712 -6.535 0.180 1.00 63.01 H new ATOM 261 N GLN A 18 7.148 -5.125 0.434 1.00 3.13 N ATOM 262 CA GLN A 18 6.862 -3.726 0.085 1.00 41.13 C ATOM 263 C GLN A 18 5.541 -3.670 -0.705 1.00 42.22 C ATOM 264 O GLN A 18 5.362 -4.406 -1.673 1.00 25.31 O ATOM 265 CB GLN A 18 8.062 -3.127 -0.710 1.00 43.30 C ATOM 266 CG GLN A 18 8.056 -1.582 -0.902 1.00 63.13 C ATOM 267 CD GLN A 18 7.079 -1.061 -1.967 1.00 11.11 C ATOM 268 OE1 GLN A 18 6.820 -1.725 -2.974 1.00 64.32 O ATOM 269 NE2 GLN A 18 6.515 0.109 -1.738 1.00 55.43 N ATOM 0 H GLN A 18 7.720 -5.613 -0.255 1.00 3.13 H new ATOM 0 HA GLN A 18 6.740 -3.119 0.982 1.00 41.13 H new ATOM 0 HB2 GLN A 18 8.984 -3.405 -0.200 1.00 43.30 H new ATOM 0 HB3 GLN A 18 8.089 -3.595 -1.694 1.00 43.30 H new ATOM 0 HG2 GLN A 18 7.813 -1.114 0.052 1.00 63.13 H new ATOM 0 HG3 GLN A 18 9.063 -1.261 -1.167 1.00 63.13 H new ATOM 0 HE21 GLN A 18 6.751 0.633 -0.895 1.00 55.43 H new ATOM 0 HE22 GLN A 18 5.843 0.490 -2.404 1.00 55.43 H new ATOM 278 N ASN A 19 4.615 -2.814 -0.258 1.00 60.02 N ATOM 279 CA ASN A 19 3.353 -2.520 -0.968 1.00 14.34 C ATOM 280 C ASN A 19 3.261 -1.025 -1.277 1.00 43.34 C ATOM 281 O ASN A 19 3.712 -0.185 -0.490 1.00 2.12 O ATOM 282 CB ASN A 19 2.116 -2.961 -0.136 1.00 35.02 C ATOM 283 CG ASN A 19 1.827 -4.455 -0.230 1.00 63.33 C ATOM 284 OD1 ASN A 19 1.045 -4.895 -1.069 1.00 62.24 O ATOM 285 ND2 ASN A 19 2.446 -5.239 0.616 1.00 54.13 N ATOM 0 H ASN A 19 4.717 -2.298 0.616 1.00 60.02 H new ATOM 0 HA ASN A 19 3.355 -3.086 -1.899 1.00 14.34 H new ATOM 0 HB2 ASN A 19 2.276 -2.694 0.909 1.00 35.02 H new ATOM 0 HB3 ASN A 19 1.241 -2.407 -0.477 1.00 35.02 H new ATOM 0 HD21 ASN A 19 2.285 -6.246 0.590 1.00 54.13 H new ATOM 0 HD22 ASN A 19 3.090 -4.843 1.301 1.00 54.13 H new ATOM 292 N PHE A 20 2.670 -0.707 -2.440 1.00 60.32 N ATOM 293 CA PHE A 20 2.337 0.669 -2.832 1.00 43.03 C ATOM 294 C PHE A 20 1.284 1.234 -1.843 1.00 52.31 C ATOM 295 O PHE A 20 0.504 0.463 -1.279 1.00 3.31 O ATOM 296 CB PHE A 20 1.830 0.673 -4.302 1.00 53.11 C ATOM 297 CG PHE A 20 1.744 2.050 -4.947 1.00 52.24 C ATOM 298 CD1 PHE A 20 2.854 2.604 -5.589 1.00 24.33 C ATOM 299 CD2 PHE A 20 0.570 2.801 -4.908 1.00 13.23 C ATOM 300 CE1 PHE A 20 2.782 3.849 -6.162 1.00 74.15 C ATOM 301 CE2 PHE A 20 0.508 4.047 -5.480 1.00 21.12 C ATOM 302 CZ PHE A 20 1.612 4.574 -6.105 1.00 71.00 C ATOM 0 H PHE A 20 2.409 -1.403 -3.138 1.00 60.32 H new ATOM 0 HA PHE A 20 3.216 1.312 -2.786 1.00 43.03 H new ATOM 0 HB2 PHE A 20 2.492 0.048 -4.901 1.00 53.11 H new ATOM 0 HB3 PHE A 20 0.843 0.212 -4.332 1.00 53.11 H new ATOM 0 HD1 PHE A 20 3.778 2.047 -5.635 1.00 24.33 H new ATOM 0 HD2 PHE A 20 -0.304 2.396 -4.420 1.00 13.23 H new ATOM 0 HE1 PHE A 20 3.647 4.262 -6.660 1.00 74.15 H new ATOM 0 HE2 PHE A 20 -0.410 4.614 -5.439 1.00 21.12 H new ATOM 0 HZ PHE A 20 1.563 5.556 -6.551 1.00 71.00 H new ATOM 312 N LYS A 21 1.260 2.564 -1.628 1.00 32.03 N ATOM 313 CA LYS A 21 0.433 3.178 -0.560 1.00 33.03 C ATOM 314 C LYS A 21 -1.074 3.020 -0.810 1.00 13.42 C ATOM 315 O LYS A 21 -1.866 3.033 0.138 1.00 61.55 O ATOM 316 CB LYS A 21 0.813 4.670 -0.344 1.00 43.00 C ATOM 317 CG LYS A 21 0.725 5.122 1.135 1.00 12.53 C ATOM 318 CD LYS A 21 1.359 6.510 1.382 1.00 25.31 C ATOM 319 CE LYS A 21 1.503 6.835 2.878 1.00 64.44 C ATOM 320 NZ LYS A 21 2.405 5.876 3.564 1.00 25.43 N ATOM 0 H LYS A 21 1.800 3.235 -2.175 1.00 32.03 H new ATOM 0 HA LYS A 21 0.654 2.632 0.357 1.00 33.03 H new ATOM 0 HB2 LYS A 21 1.828 4.834 -0.706 1.00 43.00 H new ATOM 0 HB3 LYS A 21 0.154 5.295 -0.947 1.00 43.00 H new ATOM 0 HG2 LYS A 21 -0.321 5.147 1.440 1.00 12.53 H new ATOM 0 HG3 LYS A 21 1.222 4.384 1.765 1.00 12.53 H new ATOM 0 HD2 LYS A 21 2.341 6.546 0.910 1.00 25.31 H new ATOM 0 HD3 LYS A 21 0.747 7.275 0.905 1.00 25.31 H new ATOM 0 HE2 LYS A 21 1.891 7.847 2.995 1.00 64.44 H new ATOM 0 HE3 LYS A 21 0.521 6.813 3.351 1.00 64.44 H new ATOM 0 HZ1 LYS A 21 3.037 6.394 4.207 1.00 25.43 H new ATOM 0 HZ2 LYS A 21 1.838 5.195 4.109 1.00 25.43 H new ATOM 0 HZ3 LYS A 21 2.972 5.366 2.857 1.00 25.43 H new ATOM 334 N ARG A 22 -1.453 2.830 -2.085 1.00 41.11 N ATOM 335 CA ARG A 22 -2.857 2.694 -2.488 1.00 11.43 C ATOM 336 C ARG A 22 -3.319 1.228 -2.365 1.00 73.45 C ATOM 337 O ARG A 22 -4.500 0.929 -2.584 1.00 63.42 O ATOM 338 CB ARG A 22 -3.054 3.267 -3.910 1.00 23.32 C ATOM 339 CG ARG A 22 -2.758 4.783 -4.018 1.00 4.13 C ATOM 340 CD ARG A 22 -3.710 5.644 -3.167 1.00 3.22 C ATOM 341 NE ARG A 22 -3.467 7.088 -3.333 1.00 43.41 N ATOM 342 CZ ARG A 22 -3.934 7.849 -4.344 1.00 12.13 C ATOM 343 NH1 ARG A 22 -4.672 7.322 -5.319 1.00 73.41 N ATOM 344 NH2 ARG A 22 -3.664 9.139 -4.361 1.00 63.32 N ATOM 0 H ARG A 22 -0.794 2.767 -2.861 1.00 41.11 H new ATOM 0 HA ARG A 22 -3.488 3.274 -1.815 1.00 11.43 H new ATOM 0 HB2 ARG A 22 -2.405 2.729 -4.602 1.00 23.32 H new ATOM 0 HB3 ARG A 22 -4.080 3.083 -4.227 1.00 23.32 H new ATOM 0 HG2 ARG A 22 -1.731 4.970 -3.706 1.00 4.13 H new ATOM 0 HG3 ARG A 22 -2.835 5.089 -5.061 1.00 4.13 H new ATOM 0 HD2 ARG A 22 -4.741 5.419 -3.441 1.00 3.22 H new ATOM 0 HD3 ARG A 22 -3.594 5.378 -2.116 1.00 3.22 H new ATOM 0 HE ARG A 22 -2.898 7.551 -2.624 1.00 43.41 H new ATOM 0 HH11 ARG A 22 -4.893 6.326 -5.310 1.00 73.41 H new ATOM 0 HH12 ARG A 22 -5.016 7.914 -6.075 1.00 73.41 H new ATOM 0 HH21 ARG A 22 -3.106 9.553 -3.614 1.00 63.32 H new ATOM 0 HH22 ARG A 22 -4.013 9.723 -5.121 1.00 63.32 H new ATOM 358 N ARG A 23 -2.377 0.316 -2.009 1.00 12.30 N ATOM 359 CA ARG A 23 -2.730 -0.975 -1.402 1.00 51.11 C ATOM 360 C ARG A 23 -3.340 -0.658 -0.027 1.00 43.43 C ATOM 361 O ARG A 23 -2.618 -0.337 0.920 1.00 54.32 O ATOM 362 CB ARG A 23 -1.504 -1.944 -1.236 1.00 61.43 C ATOM 363 CG ARG A 23 -1.109 -2.795 -2.466 1.00 33.23 C ATOM 364 CD ARG A 23 -0.535 -1.996 -3.637 1.00 40.41 C ATOM 365 NE ARG A 23 0.039 -2.891 -4.662 1.00 50.35 N ATOM 366 CZ ARG A 23 0.053 -2.672 -5.989 1.00 14.14 C ATOM 367 NH1 ARG A 23 -0.474 -1.570 -6.511 1.00 54.05 N ATOM 368 NH2 ARG A 23 0.614 -3.567 -6.784 1.00 24.31 N ATOM 0 H ARG A 23 -1.375 0.459 -2.135 1.00 12.30 H new ATOM 0 HA ARG A 23 -3.426 -1.498 -2.058 1.00 51.11 H new ATOM 0 HB2 ARG A 23 -0.639 -1.349 -0.944 1.00 61.43 H new ATOM 0 HB3 ARG A 23 -1.718 -2.622 -0.410 1.00 61.43 H new ATOM 0 HG2 ARG A 23 -0.374 -3.538 -2.156 1.00 33.23 H new ATOM 0 HG3 ARG A 23 -1.988 -3.340 -2.811 1.00 33.23 H new ATOM 0 HD2 ARG A 23 -1.319 -1.384 -4.082 1.00 40.41 H new ATOM 0 HD3 ARG A 23 0.234 -1.314 -3.274 1.00 40.41 H new ATOM 0 HE ARG A 23 0.465 -3.757 -4.332 1.00 50.35 H new ATOM 0 HH11 ARG A 23 -0.900 -0.871 -5.903 1.00 54.05 H new ATOM 0 HH12 ARG A 23 -0.453 -1.423 -7.520 1.00 54.05 H new ATOM 0 HH21 ARG A 23 1.029 -4.411 -6.389 1.00 24.31 H new ATOM 0 HH22 ARG A 23 0.632 -3.414 -7.792 1.00 24.31 H new ATOM 382 N GLU A 24 -4.672 -0.638 0.027 1.00 73.43 N ATOM 383 CA GLU A 24 -5.424 -0.431 1.272 1.00 72.54 C ATOM 384 C GLU A 24 -5.157 -1.617 2.230 1.00 24.40 C ATOM 385 O GLU A 24 -5.095 -1.461 3.448 1.00 4.34 O ATOM 386 CB GLU A 24 -6.925 -0.284 0.936 1.00 44.24 C ATOM 387 CG GLU A 24 -7.828 0.075 2.131 1.00 71.50 C ATOM 388 CD GLU A 24 -9.299 0.229 1.730 1.00 72.40 C ATOM 389 OE1 GLU A 24 -9.661 1.286 1.182 1.00 72.41 O ATOM 390 OE2 GLU A 24 -10.089 -0.712 1.919 1.00 51.42 O ATOM 0 H GLU A 24 -5.265 -0.765 -0.793 1.00 73.43 H new ATOM 0 HA GLU A 24 -5.101 0.482 1.773 1.00 72.54 H new ATOM 0 HB2 GLU A 24 -7.037 0.485 0.172 1.00 44.24 H new ATOM 0 HB3 GLU A 24 -7.278 -1.219 0.502 1.00 44.24 H new ATOM 0 HG2 GLU A 24 -7.742 -0.700 2.893 1.00 71.50 H new ATOM 0 HG3 GLU A 24 -7.478 1.004 2.580 1.00 71.50 H new ATOM 397 N LYS A 25 -5.000 -2.802 1.623 1.00 14.42 N ATOM 398 CA LYS A 25 -4.504 -4.031 2.267 1.00 64.42 C ATOM 399 C LYS A 25 -3.341 -4.571 1.410 1.00 30.50 C ATOM 400 O LYS A 25 -3.244 -4.210 0.228 1.00 45.22 O ATOM 401 CB LYS A 25 -5.647 -5.079 2.353 1.00 1.32 C ATOM 402 CG LYS A 25 -6.887 -4.629 3.172 1.00 50.13 C ATOM 403 CD LYS A 25 -8.085 -5.600 3.023 1.00 73.40 C ATOM 404 CE LYS A 25 -7.756 -7.040 3.452 1.00 13.22 C ATOM 405 NZ LYS A 25 -8.871 -7.984 3.172 1.00 74.13 N ATOM 0 H LYS A 25 -5.222 -2.938 0.637 1.00 14.42 H new ATOM 0 HA LYS A 25 -4.160 -3.825 3.280 1.00 64.42 H new ATOM 0 HB2 LYS A 25 -5.969 -5.328 1.342 1.00 1.32 H new ATOM 0 HB3 LYS A 25 -5.250 -5.993 2.795 1.00 1.32 H new ATOM 0 HG2 LYS A 25 -6.614 -4.553 4.225 1.00 50.13 H new ATOM 0 HG3 LYS A 25 -7.189 -3.633 2.849 1.00 50.13 H new ATOM 0 HD2 LYS A 25 -8.919 -5.232 3.620 1.00 73.40 H new ATOM 0 HD3 LYS A 25 -8.414 -5.604 1.984 1.00 73.40 H new ATOM 0 HE2 LYS A 25 -6.860 -7.376 2.930 1.00 13.22 H new ATOM 0 HE3 LYS A 25 -7.529 -7.056 4.518 1.00 13.22 H new ATOM 0 HZ1 LYS A 25 -8.601 -8.941 3.479 1.00 74.13 H new ATOM 0 HZ2 LYS A 25 -9.721 -7.681 3.690 1.00 74.13 H new ATOM 0 HZ3 LYS A 25 -9.072 -7.991 2.152 1.00 74.13 H new ATOM 419 N CYS A 26 -2.464 -5.421 1.989 1.00 53.32 N ATOM 420 CA CYS A 26 -1.383 -6.094 1.231 1.00 34.10 C ATOM 421 C CYS A 26 -1.977 -6.954 0.113 1.00 44.31 C ATOM 422 O CYS A 26 -2.945 -7.687 0.350 1.00 52.35 O ATOM 423 CB CYS A 26 -0.513 -6.964 2.151 1.00 11.54 C ATOM 424 SG CYS A 26 0.753 -7.946 1.274 1.00 60.22 S ATOM 0 H CYS A 26 -2.483 -5.658 2.981 1.00 53.32 H new ATOM 0 HA CYS A 26 -0.751 -5.321 0.795 1.00 34.10 H new ATOM 0 HB2 CYS A 26 -0.018 -6.321 2.879 1.00 11.54 H new ATOM 0 HB3 CYS A 26 -1.159 -7.641 2.710 1.00 11.54 H new ATOM 0 HG CYS A 26 0.817 -7.563 0.033 1.00 60.22 H new ATOM 429 N PHE A 27 -1.366 -6.877 -1.084 1.00 44.22 N ATOM 430 CA PHE A 27 -1.924 -7.445 -2.330 1.00 5.11 C ATOM 431 C PHE A 27 -2.142 -8.978 -2.261 1.00 42.14 C ATOM 432 O PHE A 27 -2.888 -9.538 -3.072 1.00 71.12 O ATOM 433 CB PHE A 27 -1.026 -7.066 -3.543 1.00 1.41 C ATOM 434 CG PHE A 27 0.306 -7.816 -3.653 1.00 24.21 C ATOM 435 CD1 PHE A 27 1.403 -7.470 -2.858 1.00 40.04 C ATOM 436 CD2 PHE A 27 0.462 -8.863 -4.567 1.00 62.44 C ATOM 437 CE1 PHE A 27 2.600 -8.138 -2.978 1.00 25.35 C ATOM 438 CE2 PHE A 27 1.660 -9.528 -4.681 1.00 53.11 C ATOM 439 CZ PHE A 27 2.727 -9.169 -3.887 1.00 54.01 C ATOM 0 H PHE A 27 -0.466 -6.416 -1.217 1.00 44.22 H new ATOM 0 HA PHE A 27 -2.913 -7.006 -2.461 1.00 5.11 H new ATOM 0 HB2 PHE A 27 -1.594 -7.238 -4.458 1.00 1.41 H new ATOM 0 HB3 PHE A 27 -0.816 -5.998 -3.494 1.00 1.41 H new ATOM 0 HD1 PHE A 27 1.310 -6.668 -2.141 1.00 40.04 H new ATOM 0 HD2 PHE A 27 -0.370 -9.153 -5.192 1.00 62.44 H new ATOM 0 HE1 PHE A 27 3.440 -7.856 -2.361 1.00 25.35 H new ATOM 0 HE2 PHE A 27 1.765 -10.333 -5.394 1.00 53.11 H new ATOM 0 HZ PHE A 27 3.666 -9.696 -3.976 1.00 54.01 H new ATOM 449 N LYS A 28 -1.482 -9.649 -1.290 1.00 14.20 N ATOM 450 CA LYS A 28 -1.585 -11.109 -1.114 1.00 21.22 C ATOM 451 C LYS A 28 -1.733 -11.504 0.374 1.00 14.41 C ATOM 452 O LYS A 28 -2.492 -12.423 0.697 1.00 4.43 O ATOM 453 CB LYS A 28 -0.365 -11.794 -1.811 1.00 5.43 C ATOM 454 CG LYS A 28 1.048 -11.351 -1.332 1.00 61.04 C ATOM 455 CD LYS A 28 1.561 -12.130 -0.099 1.00 42.23 C ATOM 456 CE LYS A 28 2.924 -11.647 0.360 1.00 73.40 C ATOM 457 NZ LYS A 28 2.932 -10.183 0.629 1.00 61.35 N ATOM 0 H LYS A 28 -0.869 -9.195 -0.613 1.00 14.20 H new ATOM 0 HA LYS A 28 -2.496 -11.467 -1.593 1.00 21.22 H new ATOM 0 HB2 LYS A 28 -0.451 -12.871 -1.668 1.00 5.43 H new ATOM 0 HB3 LYS A 28 -0.436 -11.608 -2.883 1.00 5.43 H new ATOM 0 HG2 LYS A 28 1.756 -11.479 -2.151 1.00 61.04 H new ATOM 0 HG3 LYS A 28 1.024 -10.288 -1.094 1.00 61.04 H new ATOM 0 HD2 LYS A 28 0.847 -12.025 0.718 1.00 42.23 H new ATOM 0 HD3 LYS A 28 1.616 -13.192 -0.340 1.00 42.23 H new ATOM 0 HE2 LYS A 28 3.214 -12.184 1.263 1.00 73.40 H new ATOM 0 HE3 LYS A 28 3.668 -11.880 -0.402 1.00 73.40 H new ATOM 0 HZ1 LYS A 28 3.453 -9.694 -0.127 1.00 61.35 H new ATOM 0 HZ2 LYS A 28 1.954 -9.830 0.659 1.00 61.35 H new ATOM 0 HZ3 LYS A 28 3.394 -10.000 1.543 1.00 61.35 H new ATOM 471 N CYS A 29 -1.013 -10.805 1.274 1.00 3.35 N ATOM 472 CA CYS A 29 -0.984 -11.119 2.704 1.00 25.24 C ATOM 473 C CYS A 29 -2.202 -10.532 3.444 1.00 52.03 C ATOM 474 O CYS A 29 -2.573 -11.015 4.524 1.00 72.13 O ATOM 475 CB CYS A 29 0.326 -10.570 3.254 1.00 12.40 C ATOM 476 SG CYS A 29 0.537 -10.711 5.046 1.00 44.13 S ATOM 0 H CYS A 29 -0.435 -10.004 1.021 1.00 3.35 H new ATOM 0 HA CYS A 29 -1.040 -12.197 2.857 1.00 25.24 H new ATOM 0 HB2 CYS A 29 1.151 -11.089 2.766 1.00 12.40 H new ATOM 0 HB3 CYS A 29 0.404 -9.518 2.978 1.00 12.40 H new ATOM 0 HG CYS A 29 1.291 -11.735 5.315 1.00 44.13 H new ATOM 481 N GLY A 30 -2.787 -9.473 2.851 1.00 42.20 N ATOM 482 CA GLY A 30 -4.060 -8.908 3.292 1.00 44.11 C ATOM 483 C GLY A 30 -4.000 -8.111 4.586 1.00 71.44 C ATOM 484 O GLY A 30 -5.058 -7.833 5.166 1.00 71.13 O ATOM 0 H GLY A 30 -2.381 -8.989 2.050 1.00 42.20 H new ATOM 0 HA2 GLY A 30 -4.445 -8.262 2.503 1.00 44.11 H new ATOM 0 HA3 GLY A 30 -4.776 -9.720 3.417 1.00 44.11 H new ATOM 488 N VAL A 31 -2.778 -7.738 5.052 1.00 71.52 N ATOM 489 CA VAL A 31 -2.637 -6.853 6.224 1.00 21.30 C ATOM 490 C VAL A 31 -3.139 -5.438 5.865 1.00 3.22 C ATOM 491 O VAL A 31 -2.653 -4.837 4.898 1.00 13.23 O ATOM 492 CB VAL A 31 -1.162 -6.796 6.817 1.00 55.04 C ATOM 493 CG1 VAL A 31 -0.098 -6.463 5.754 1.00 1.25 C ATOM 494 CG2 VAL A 31 -1.079 -5.802 8.008 1.00 42.41 C ATOM 0 H VAL A 31 -1.894 -8.034 4.637 1.00 71.52 H new ATOM 0 HA VAL A 31 -3.251 -7.280 7.017 1.00 21.30 H new ATOM 0 HB VAL A 31 -0.938 -7.799 7.179 1.00 55.04 H new ATOM 0 HG11 VAL A 31 0.887 -6.439 6.220 1.00 1.25 H new ATOM 0 HG12 VAL A 31 -0.112 -7.225 4.974 1.00 1.25 H new ATOM 0 HG13 VAL A 31 -0.315 -5.490 5.314 1.00 1.25 H new ATOM 0 HG21 VAL A 31 -0.060 -5.782 8.395 1.00 42.41 H new ATOM 0 HG22 VAL A 31 -1.358 -4.804 7.669 1.00 42.41 H new ATOM 0 HG23 VAL A 31 -1.760 -6.121 8.797 1.00 42.41 H new ATOM 504 N PRO A 32 -4.163 -4.904 6.604 1.00 21.31 N ATOM 505 CA PRO A 32 -4.666 -3.542 6.368 1.00 34.20 C ATOM 506 C PRO A 32 -3.606 -2.487 6.732 1.00 25.11 C ATOM 507 O PRO A 32 -2.782 -2.700 7.640 1.00 13.22 O ATOM 508 CB PRO A 32 -5.912 -3.453 7.292 1.00 14.52 C ATOM 509 CG PRO A 32 -5.630 -4.432 8.389 1.00 73.11 C ATOM 510 CD PRO A 32 -4.904 -5.574 7.717 1.00 30.34 C ATOM 0 HA PRO A 32 -4.907 -3.349 5.323 1.00 34.20 H new ATOM 0 HB2 PRO A 32 -6.046 -2.445 7.684 1.00 14.52 H new ATOM 0 HB3 PRO A 32 -6.825 -3.710 6.755 1.00 14.52 H new ATOM 0 HG2 PRO A 32 -5.019 -3.982 9.172 1.00 73.11 H new ATOM 0 HG3 PRO A 32 -6.552 -4.773 8.860 1.00 73.11 H new ATOM 0 HD2 PRO A 32 -4.226 -6.080 8.405 1.00 30.34 H new ATOM 0 HD3 PRO A 32 -5.598 -6.327 7.342 1.00 30.34 H new ATOM 518 N LYS A 33 -3.643 -1.354 6.017 1.00 34.32 N ATOM 519 CA LYS A 33 -2.775 -0.202 6.289 1.00 75.42 C ATOM 520 C LYS A 33 -3.089 0.387 7.691 1.00 11.44 C ATOM 521 O LYS A 33 -2.254 1.066 8.281 1.00 52.02 O ATOM 522 CB LYS A 33 -2.948 0.878 5.184 1.00 34.00 C ATOM 523 CG LYS A 33 -1.831 1.959 5.166 1.00 51.14 C ATOM 524 CD LYS A 33 -2.224 3.264 4.429 1.00 5.34 C ATOM 525 CE LYS A 33 -3.252 4.121 5.206 1.00 42.40 C ATOM 526 NZ LYS A 33 -4.630 3.560 5.168 1.00 62.14 N ATOM 0 H LYS A 33 -4.278 -1.211 5.232 1.00 34.32 H new ATOM 0 HA LYS A 33 -1.737 -0.534 6.281 1.00 75.42 H new ATOM 0 HB2 LYS A 33 -2.976 0.385 4.212 1.00 34.00 H new ATOM 0 HB3 LYS A 33 -3.911 1.370 5.320 1.00 34.00 H new ATOM 0 HG2 LYS A 33 -1.560 2.202 6.193 1.00 51.14 H new ATOM 0 HG3 LYS A 33 -0.943 1.540 4.692 1.00 51.14 H new ATOM 0 HD2 LYS A 33 -1.327 3.857 4.252 1.00 5.34 H new ATOM 0 HD3 LYS A 33 -2.637 3.011 3.452 1.00 5.34 H new ATOM 0 HE2 LYS A 33 -2.931 4.210 6.244 1.00 42.40 H new ATOM 0 HE3 LYS A 33 -3.265 5.128 4.789 1.00 42.40 H new ATOM 0 HZ1 LYS A 33 -5.319 4.336 5.105 1.00 62.14 H new ATOM 0 HZ2 LYS A 33 -4.730 2.941 4.339 1.00 62.14 H new ATOM 0 HZ3 LYS A 33 -4.805 3.011 6.033 1.00 62.14 H new ATOM 540 N SER A 34 -4.309 0.085 8.207 1.00 51.34 N ATOM 541 CA SER A 34 -4.755 0.455 9.561 1.00 45.25 C ATOM 542 C SER A 34 -3.828 -0.136 10.645 1.00 64.24 C ATOM 543 O SER A 34 -3.585 0.500 11.679 1.00 23.43 O ATOM 544 CB SER A 34 -6.202 -0.032 9.772 1.00 52.51 C ATOM 545 OG SER A 34 -6.748 0.455 10.991 1.00 25.35 O ATOM 0 H SER A 34 -5.015 -0.430 7.680 1.00 51.34 H new ATOM 0 HA SER A 34 -4.714 1.540 9.653 1.00 45.25 H new ATOM 0 HB2 SER A 34 -6.822 0.297 8.938 1.00 52.51 H new ATOM 0 HB3 SER A 34 -6.223 -1.122 9.774 1.00 52.51 H new ATOM 0 HG SER A 34 -7.666 0.128 11.092 1.00 25.35 H new ATOM 551 N GLU A 35 -3.332 -1.368 10.396 1.00 72.10 N ATOM 552 CA GLU A 35 -2.410 -2.094 11.305 1.00 23.33 C ATOM 553 C GLU A 35 -0.948 -2.015 10.809 1.00 4.02 C ATOM 554 O GLU A 35 -0.024 -2.468 11.497 1.00 45.24 O ATOM 555 CB GLU A 35 -2.887 -3.568 11.449 1.00 21.31 C ATOM 556 CG GLU A 35 -4.281 -3.700 12.110 1.00 61.11 C ATOM 557 CD GLU A 35 -4.805 -5.143 12.173 1.00 63.51 C ATOM 558 OE1 GLU A 35 -4.193 -5.980 12.863 1.00 35.12 O ATOM 559 OE2 GLU A 35 -5.840 -5.446 11.552 1.00 74.14 O ATOM 0 H GLU A 35 -3.561 -1.893 9.552 1.00 72.10 H new ATOM 0 HA GLU A 35 -2.431 -1.619 12.286 1.00 23.33 H new ATOM 0 HB2 GLU A 35 -2.915 -4.031 10.463 1.00 21.31 H new ATOM 0 HB3 GLU A 35 -2.158 -4.122 12.041 1.00 21.31 H new ATOM 0 HG2 GLU A 35 -4.232 -3.297 13.122 1.00 61.11 H new ATOM 0 HG3 GLU A 35 -4.994 -3.089 11.557 1.00 61.11 H new ATOM 566 N ALA A 36 -0.753 -1.447 9.603 1.00 0.04 N ATOM 567 CA ALA A 36 0.582 -1.182 9.031 1.00 22.10 C ATOM 568 C ALA A 36 1.022 0.267 9.328 1.00 50.21 C ATOM 569 O ALA A 36 0.226 1.069 9.827 1.00 63.34 O ATOM 570 CB ALA A 36 0.571 -1.447 7.519 1.00 44.43 C ATOM 0 H ALA A 36 -1.520 -1.158 8.996 1.00 0.04 H new ATOM 0 HA ALA A 36 1.301 -1.856 9.496 1.00 22.10 H new ATOM 0 HB1 ALA A 36 1.561 -1.248 7.108 1.00 44.43 H new ATOM 0 HB2 ALA A 36 0.303 -2.487 7.334 1.00 44.43 H new ATOM 0 HB3 ALA A 36 -0.159 -0.794 7.040 1.00 44.43 H new