USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 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 128:sc= -1.6! USER MOD Set 1.2: A 15 CYS SG : rot -9:sc= -1.92! USER MOD Set 1.3: A 26 CYS SG : rot -144:sc= -7.67! USER MOD Set 2.1: A 14 LYS NZ :NH3+ -163:sc= 1.3 (180deg=0.967) USER MOD Set 2.2: A 29 CYS SG : rot 170:sc= -3.86! USER MOD Single : A 13 ASN : amide:sc= -3.15! C(o=-3.1!,f=-9.5!) USER MOD Single : A 18 GLN : amide:sc= -0.224 K(o=-0.22,f=-0.9) USER MOD Single : A 19 ASN : amide:sc= -4.17! C(o=-4.2!,f=-7!) 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+ -171:sc=-0.00045 (180deg=-0.0834) USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= -0.0111 (180deg=-0.16) USER MOD Single : A 34 SER OG : rot -78:sc= 0.174 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 3.898 4.696 -0.418 1.00 62.20 N ATOM 128 CA ASP A 9 3.755 3.283 -0.111 1.00 23.51 C ATOM 129 C ASP A 9 4.198 2.974 1.331 1.00 12.23 C ATOM 130 O ASP A 9 4.947 3.741 1.955 1.00 10.25 O ATOM 131 CB ASP A 9 4.593 2.467 -1.139 1.00 62.43 C ATOM 132 CG ASP A 9 6.082 2.870 -1.187 1.00 21.41 C ATOM 133 OD1 ASP A 9 6.403 3.928 -1.784 1.00 50.55 O ATOM 134 OD2 ASP A 9 6.931 2.141 -0.632 1.00 33.15 O ATOM 0 HA ASP A 9 2.705 3.001 -0.185 1.00 23.51 H new ATOM 0 HB2 ASP A 9 4.521 1.407 -0.894 1.00 62.43 H new ATOM 0 HB3 ASP A 9 4.159 2.595 -2.131 1.00 62.43 H new ATOM 139 N TRP A 10 3.721 1.844 1.843 1.00 61.25 N ATOM 140 CA TRP A 10 3.975 1.369 3.206 1.00 65.32 C ATOM 141 C TRP A 10 4.608 -0.024 3.167 1.00 42.35 C ATOM 142 O TRP A 10 4.583 -0.714 2.131 1.00 62.44 O ATOM 143 CB TRP A 10 2.653 1.370 4.027 1.00 71.31 C ATOM 144 CG TRP A 10 1.481 0.705 3.331 1.00 61.02 C ATOM 145 CD1 TRP A 10 0.559 1.313 2.525 1.00 62.22 C ATOM 146 CD2 TRP A 10 1.134 -0.690 3.348 1.00 51.42 C ATOM 147 NE1 TRP A 10 -0.370 0.403 2.113 1.00 20.23 N ATOM 148 CE2 TRP A 10 -0.032 -0.835 2.590 1.00 74.31 C ATOM 149 CE3 TRP A 10 1.694 -1.826 3.940 1.00 31.12 C ATOM 150 CZ2 TRP A 10 -0.657 -2.063 2.408 1.00 44.34 C ATOM 151 CZ3 TRP A 10 1.074 -3.045 3.761 1.00 22.11 C ATOM 152 CH2 TRP A 10 -0.090 -3.155 3.001 1.00 30.54 C ATOM 0 H TRP A 10 3.128 1.211 1.307 1.00 61.25 H new ATOM 0 HA TRP A 10 4.676 2.043 3.698 1.00 65.32 H new ATOM 0 HB2 TRP A 10 2.829 0.865 4.977 1.00 71.31 H new ATOM 0 HB3 TRP A 10 2.385 2.401 4.259 1.00 71.31 H new ATOM 0 HD1 TRP A 10 0.565 2.359 2.255 1.00 62.22 H new ATOM 0 HE1 TRP A 10 -1.188 0.612 1.540 1.00 20.23 H new ATOM 0 HE3 TRP A 10 2.597 -1.750 4.528 1.00 31.12 H new ATOM 0 HZ2 TRP A 10 -1.558 -2.151 1.819 1.00 44.34 H new ATOM 0 HZ3 TRP A 10 1.497 -3.928 4.217 1.00 22.11 H new ATOM 0 HH2 TRP A 10 -0.553 -4.123 2.879 1.00 30.54 H new ATOM 163 N LEU A 11 5.189 -0.422 4.301 1.00 20.51 N ATOM 164 CA LEU A 11 5.904 -1.695 4.451 1.00 3.23 C ATOM 165 C LEU A 11 5.125 -2.552 5.474 1.00 54.43 C ATOM 166 O LEU A 11 4.875 -2.098 6.600 1.00 63.14 O ATOM 167 CB LEU A 11 7.379 -1.398 4.894 1.00 52.44 C ATOM 168 CG LEU A 11 8.482 -2.467 4.553 1.00 73.45 C ATOM 169 CD1 LEU A 11 8.278 -3.799 5.300 1.00 42.03 C ATOM 170 CD2 LEU A 11 8.597 -2.697 3.023 1.00 51.32 C ATOM 0 H LEU A 11 5.177 0.138 5.154 1.00 20.51 H new ATOM 0 HA LEU A 11 5.960 -2.252 3.516 1.00 3.23 H new ATOM 0 HB2 LEU A 11 7.679 -0.453 4.442 1.00 52.44 H new ATOM 0 HB3 LEU A 11 7.380 -1.250 5.974 1.00 52.44 H new ATOM 0 HG LEU A 11 9.426 -2.053 4.907 1.00 73.45 H new ATOM 0 HD11 LEU A 11 9.069 -4.496 5.024 1.00 42.03 H new ATOM 0 HD12 LEU A 11 8.309 -3.622 6.375 1.00 42.03 H new ATOM 0 HD13 LEU A 11 7.311 -4.223 5.030 1.00 42.03 H new ATOM 0 HD21 LEU A 11 9.368 -3.441 2.824 1.00 51.32 H new ATOM 0 HD22 LEU A 11 7.642 -3.052 2.636 1.00 51.32 H new ATOM 0 HD23 LEU A 11 8.862 -1.760 2.533 1.00 51.32 H new ATOM 182 N CYS A 12 4.731 -3.770 5.065 1.00 54.20 N ATOM 183 CA CYS A 12 3.924 -4.697 5.888 1.00 35.53 C ATOM 184 C CYS A 12 4.660 -5.160 7.160 1.00 13.12 C ATOM 185 O CYS A 12 5.894 -5.196 7.212 1.00 71.43 O ATOM 186 CB CYS A 12 3.516 -5.921 5.050 1.00 54.31 C ATOM 187 SG CYS A 12 2.620 -7.200 5.966 1.00 15.01 S ATOM 0 H CYS A 12 4.964 -4.145 4.146 1.00 54.20 H new ATOM 0 HA CYS A 12 3.039 -4.149 6.210 1.00 35.53 H new ATOM 0 HB2 CYS A 12 2.895 -5.585 4.220 1.00 54.31 H new ATOM 0 HB3 CYS A 12 4.413 -6.364 4.618 1.00 54.31 H new ATOM 0 HG CYS A 12 1.522 -7.497 5.336 1.00 15.01 H new ATOM 192 N ASN A 13 3.860 -5.503 8.175 1.00 44.40 N ATOM 193 CA ASN A 13 4.332 -6.058 9.457 1.00 22.14 C ATOM 194 C ASN A 13 4.211 -7.597 9.454 1.00 1.44 C ATOM 195 O ASN A 13 4.902 -8.274 10.218 1.00 24.25 O ATOM 196 CB ASN A 13 3.528 -5.434 10.630 1.00 53.44 C ATOM 197 CG ASN A 13 2.012 -5.559 10.465 1.00 23.12 C ATOM 198 OD1 ASN A 13 1.386 -4.714 9.847 1.00 24.03 O ATOM 199 ND2 ASN A 13 1.417 -6.615 10.989 1.00 11.32 N ATOM 0 H ASN A 13 2.846 -5.402 8.132 1.00 44.40 H new ATOM 0 HA ASN A 13 5.384 -5.807 9.590 1.00 22.14 H new ATOM 0 HB2 ASN A 13 3.825 -5.917 11.561 1.00 53.44 H new ATOM 0 HB3 ASN A 13 3.790 -4.380 10.720 1.00 53.44 H new ATOM 0 HD21 ASN A 13 0.410 -6.739 10.881 1.00 11.32 H new ATOM 0 HD22 ASN A 13 1.964 -7.307 11.501 1.00 11.32 H new ATOM 206 N LYS A 14 3.309 -8.143 8.612 1.00 73.54 N ATOM 207 CA LYS A 14 3.127 -9.600 8.457 1.00 24.31 C ATOM 208 C LYS A 14 4.099 -10.178 7.401 1.00 71.40 C ATOM 209 O LYS A 14 5.073 -10.849 7.768 1.00 33.35 O ATOM 210 CB LYS A 14 1.661 -9.955 8.102 1.00 13.31 C ATOM 211 CG LYS A 14 0.617 -9.536 9.167 1.00 11.32 C ATOM 212 CD LYS A 14 -0.731 -10.272 8.983 1.00 61.03 C ATOM 213 CE LYS A 14 -1.395 -10.000 7.627 1.00 50.31 C ATOM 214 NZ LYS A 14 -2.473 -10.978 7.323 1.00 4.44 N ATOM 0 H LYS A 14 2.689 -7.588 8.023 1.00 73.54 H new ATOM 0 HA LYS A 14 3.359 -10.058 9.419 1.00 24.31 H new ATOM 0 HB2 LYS A 14 1.405 -9.479 7.155 1.00 13.31 H new ATOM 0 HB3 LYS A 14 1.590 -11.032 7.947 1.00 13.31 H new ATOM 0 HG2 LYS A 14 1.011 -9.745 10.162 1.00 11.32 H new ATOM 0 HG3 LYS A 14 0.453 -8.460 9.109 1.00 11.32 H new ATOM 0 HD2 LYS A 14 -0.568 -11.344 9.091 1.00 61.03 H new ATOM 0 HD3 LYS A 14 -1.412 -9.971 9.779 1.00 61.03 H new ATOM 0 HE2 LYS A 14 -1.810 -8.992 7.623 1.00 50.31 H new ATOM 0 HE3 LYS A 14 -0.641 -10.037 6.841 1.00 50.31 H new ATOM 0 HZ1 LYS A 14 -2.694 -10.946 6.307 1.00 4.44 H new ATOM 0 HZ2 LYS A 14 -2.156 -11.935 7.578 1.00 4.44 H new ATOM 0 HZ3 LYS A 14 -3.324 -10.738 7.870 1.00 4.44 H new ATOM 228 N CYS A 15 3.843 -9.930 6.085 1.00 43.20 N ATOM 229 CA CYS A 15 4.682 -10.492 5.001 1.00 12.42 C ATOM 230 C CYS A 15 5.927 -9.629 4.718 1.00 1.50 C ATOM 231 O CYS A 15 6.935 -10.134 4.204 1.00 73.44 O ATOM 232 CB CYS A 15 3.831 -10.640 3.735 1.00 21.15 C ATOM 233 SG CYS A 15 2.978 -9.117 3.232 1.00 53.41 S ATOM 0 H CYS A 15 3.070 -9.351 5.758 1.00 43.20 H new ATOM 0 HA CYS A 15 5.045 -11.468 5.323 1.00 12.42 H new ATOM 0 HB2 CYS A 15 4.470 -10.973 2.917 1.00 21.15 H new ATOM 0 HB3 CYS A 15 3.089 -11.422 3.898 1.00 21.15 H new ATOM 0 HG CYS A 15 3.098 -8.223 4.168 1.00 53.41 H new ATOM 238 N GLY A 16 5.837 -8.333 5.049 1.00 0.13 N ATOM 239 CA GLY A 16 6.944 -7.386 4.859 1.00 42.54 C ATOM 240 C GLY A 16 7.053 -6.859 3.434 1.00 52.32 C ATOM 241 O GLY A 16 8.134 -6.430 3.011 1.00 35.44 O ATOM 0 H GLY A 16 5.000 -7.914 5.454 1.00 0.13 H new ATOM 0 HA2 GLY A 16 6.814 -6.545 5.540 1.00 42.54 H new ATOM 0 HA3 GLY A 16 7.880 -7.874 5.130 1.00 42.54 H new ATOM 245 N VAL A 17 5.934 -6.873 2.693 1.00 41.52 N ATOM 246 CA VAL A 17 5.912 -6.434 1.291 1.00 51.02 C ATOM 247 C VAL A 17 5.899 -4.895 1.166 1.00 4.23 C ATOM 248 O VAL A 17 5.274 -4.190 1.978 1.00 62.25 O ATOM 249 CB VAL A 17 4.710 -7.058 0.484 1.00 32.21 C ATOM 250 CG1 VAL A 17 4.813 -8.603 0.448 1.00 61.24 C ATOM 251 CG2 VAL A 17 3.332 -6.590 1.024 1.00 72.43 C ATOM 0 H VAL A 17 5.029 -7.185 3.045 1.00 41.52 H new ATOM 0 HA VAL A 17 6.837 -6.804 0.849 1.00 51.02 H new ATOM 0 HB VAL A 17 4.782 -6.691 -0.540 1.00 32.21 H new ATOM 0 HG11 VAL A 17 3.973 -9.011 -0.114 1.00 61.24 H new ATOM 0 HG12 VAL A 17 5.747 -8.894 -0.033 1.00 61.24 H new ATOM 0 HG13 VAL A 17 4.792 -8.993 1.466 1.00 61.24 H new ATOM 0 HG21 VAL A 17 2.536 -7.047 0.436 1.00 72.43 H new ATOM 0 HG22 VAL A 17 3.229 -6.889 2.067 1.00 72.43 H new ATOM 0 HG23 VAL A 17 3.261 -5.505 0.949 1.00 72.43 H new ATOM 261 N GLN A 18 6.655 -4.397 0.174 1.00 71.13 N ATOM 262 CA GLN A 18 6.584 -3.009 -0.296 1.00 52.24 C ATOM 263 C GLN A 18 5.499 -2.968 -1.382 1.00 3.44 C ATOM 264 O GLN A 18 5.657 -3.590 -2.443 1.00 5.14 O ATOM 265 CB GLN A 18 7.987 -2.566 -0.824 1.00 4.02 C ATOM 266 CG GLN A 18 8.093 -1.106 -1.356 1.00 44.33 C ATOM 267 CD GLN A 18 7.707 -0.911 -2.834 1.00 12.05 C ATOM 268 OE1 GLN A 18 7.871 -1.810 -3.658 1.00 52.01 O ATOM 269 NE2 GLN A 18 7.226 0.273 -3.179 1.00 74.44 N ATOM 0 H GLN A 18 7.342 -4.958 -0.330 1.00 71.13 H new ATOM 0 HA GLN A 18 6.321 -2.311 0.499 1.00 52.24 H new ATOM 0 HB2 GLN A 18 8.711 -2.690 -0.019 1.00 4.02 H new ATOM 0 HB3 GLN A 18 8.281 -3.244 -1.625 1.00 4.02 H new ATOM 0 HG2 GLN A 18 7.455 -0.467 -0.744 1.00 44.33 H new ATOM 0 HG3 GLN A 18 9.117 -0.760 -1.217 1.00 44.33 H new ATOM 0 HE21 GLN A 18 7.101 0.998 -2.473 1.00 74.44 H new ATOM 0 HE22 GLN A 18 6.980 0.460 -4.151 1.00 74.44 H new ATOM 278 N ASN A 19 4.384 -2.279 -1.100 1.00 30.03 N ATOM 279 CA ASN A 19 3.211 -2.262 -1.986 1.00 54.51 C ATOM 280 C ASN A 19 3.312 -1.132 -3.034 1.00 31.42 C ATOM 281 O ASN A 19 4.235 -0.309 -3.012 1.00 15.33 O ATOM 282 CB ASN A 19 1.894 -2.109 -1.163 1.00 42.32 C ATOM 283 CG ASN A 19 1.717 -0.727 -0.526 1.00 34.25 C ATOM 284 OD1 ASN A 19 2.673 -0.087 -0.114 1.00 70.02 O ATOM 285 ND2 ASN A 19 0.485 -0.247 -0.474 1.00 34.34 N ATOM 0 H ASN A 19 4.270 -1.720 -0.255 1.00 30.03 H new ATOM 0 HA ASN A 19 3.188 -3.216 -2.513 1.00 54.51 H new ATOM 0 HB2 ASN A 19 1.044 -2.309 -1.816 1.00 42.32 H new ATOM 0 HB3 ASN A 19 1.878 -2.865 -0.378 1.00 42.32 H new ATOM 0 HD21 ASN A 19 0.315 0.679 -0.083 1.00 34.34 H new ATOM 0 HD22 ASN A 19 -0.294 -0.803 -0.825 1.00 34.34 H new ATOM 292 N PHE A 20 2.326 -1.109 -3.935 1.00 33.54 N ATOM 293 CA PHE A 20 2.139 -0.060 -4.962 1.00 21.21 C ATOM 294 C PHE A 20 1.295 1.123 -4.387 1.00 70.12 C ATOM 295 O PHE A 20 0.399 1.611 -5.053 1.00 13.11 O ATOM 296 CB PHE A 20 1.503 -0.691 -6.236 1.00 63.11 C ATOM 297 CG PHE A 20 1.368 0.265 -7.437 1.00 3.21 C ATOM 298 CD1 PHE A 20 2.502 0.751 -8.078 1.00 51.04 C ATOM 299 CD2 PHE A 20 0.114 0.674 -7.911 1.00 2.41 C ATOM 300 CE1 PHE A 20 2.396 1.610 -9.156 1.00 1.42 C ATOM 301 CE2 PHE A 20 0.011 1.536 -8.988 1.00 65.05 C ATOM 302 CZ PHE A 20 1.152 2.001 -9.612 1.00 72.45 C ATOM 0 H PHE A 20 1.612 -1.836 -3.978 1.00 33.54 H new ATOM 0 HA PHE A 20 3.104 0.359 -5.248 1.00 21.21 H new ATOM 0 HB2 PHE A 20 2.105 -1.548 -6.538 1.00 63.11 H new ATOM 0 HB3 PHE A 20 0.514 -1.071 -5.980 1.00 63.11 H new ATOM 0 HD1 PHE A 20 3.480 0.453 -7.729 1.00 51.04 H new ATOM 0 HD2 PHE A 20 -0.782 0.312 -7.430 1.00 2.41 H new ATOM 0 HE1 PHE A 20 3.288 1.976 -9.643 1.00 1.42 H new ATOM 0 HE2 PHE A 20 -0.962 1.845 -9.341 1.00 65.05 H new ATOM 0 HZ PHE A 20 1.072 2.670 -10.456 1.00 72.45 H new ATOM 312 N LYS A 21 1.597 1.526 -3.129 1.00 42.45 N ATOM 313 CA LYS A 21 0.940 2.613 -2.326 1.00 71.03 C ATOM 314 C LYS A 21 -0.613 2.482 -2.164 1.00 31.12 C ATOM 315 O LYS A 21 -1.107 2.382 -1.028 1.00 53.23 O ATOM 316 CB LYS A 21 1.385 4.046 -2.798 1.00 62.00 C ATOM 317 CG LYS A 21 0.912 4.468 -4.195 1.00 32.22 C ATOM 318 CD LYS A 21 1.333 5.900 -4.583 1.00 21.34 C ATOM 319 CE LYS A 21 2.858 6.073 -4.625 1.00 3.32 C ATOM 320 NZ LYS A 21 3.244 7.443 -5.061 1.00 10.11 N ATOM 0 H LYS A 21 2.351 1.080 -2.606 1.00 42.45 H new ATOM 0 HA LYS A 21 1.316 2.469 -1.313 1.00 71.03 H new ATOM 0 HB2 LYS A 21 1.018 4.775 -2.076 1.00 62.00 H new ATOM 0 HB3 LYS A 21 2.474 4.093 -2.774 1.00 62.00 H new ATOM 0 HG2 LYS A 21 1.310 3.769 -4.931 1.00 32.22 H new ATOM 0 HG3 LYS A 21 -0.175 4.393 -4.240 1.00 32.22 H new ATOM 0 HD2 LYS A 21 0.916 6.146 -5.559 1.00 21.34 H new ATOM 0 HD3 LYS A 21 0.910 6.606 -3.868 1.00 21.34 H new ATOM 0 HE2 LYS A 21 3.274 5.874 -3.637 1.00 3.32 H new ATOM 0 HE3 LYS A 21 3.289 5.339 -5.306 1.00 3.32 H new ATOM 0 HZ1 LYS A 21 4.281 7.523 -5.077 1.00 10.11 H new ATOM 0 HZ2 LYS A 21 2.868 7.623 -6.014 1.00 10.11 H new ATOM 0 HZ3 LYS A 21 2.854 8.142 -4.397 1.00 10.11 H new ATOM 334 N ARG A 22 -1.368 2.473 -3.283 1.00 70.42 N ATOM 335 CA ARG A 22 -2.832 2.273 -3.294 1.00 51.31 C ATOM 336 C ARG A 22 -3.229 0.792 -3.138 1.00 51.12 C ATOM 337 O ARG A 22 -3.910 0.205 -3.986 1.00 43.13 O ATOM 338 CB ARG A 22 -3.450 2.916 -4.578 1.00 1.11 C ATOM 339 CG ARG A 22 -3.701 4.434 -4.462 1.00 65.24 C ATOM 340 CD ARG A 22 -4.631 4.754 -3.269 1.00 52.50 C ATOM 341 NE ARG A 22 -5.126 6.138 -3.264 1.00 63.31 N ATOM 342 CZ ARG A 22 -6.104 6.597 -2.459 1.00 30.33 C ATOM 343 NH1 ARG A 22 -6.711 5.791 -1.582 1.00 40.40 N ATOM 344 NH2 ARG A 22 -6.505 7.854 -2.570 1.00 44.30 N ATOM 0 H ARG A 22 -0.973 2.606 -4.214 1.00 70.42 H new ATOM 0 HA ARG A 22 -3.245 2.780 -2.422 1.00 51.31 H new ATOM 0 HB2 ARG A 22 -2.784 2.732 -5.421 1.00 1.11 H new ATOM 0 HB3 ARG A 22 -4.393 2.418 -4.803 1.00 1.11 H new ATOM 0 HG2 ARG A 22 -2.751 4.954 -4.337 1.00 65.24 H new ATOM 0 HG3 ARG A 22 -4.148 4.804 -5.385 1.00 65.24 H new ATOM 0 HD2 ARG A 22 -5.482 4.073 -3.289 1.00 52.50 H new ATOM 0 HD3 ARG A 22 -4.094 4.566 -2.339 1.00 52.50 H new ATOM 0 HE ARG A 22 -4.699 6.797 -3.915 1.00 63.31 H new ATOM 0 HH11 ARG A 22 -6.436 4.811 -1.514 1.00 40.40 H new ATOM 0 HH12 ARG A 22 -7.449 6.156 -0.980 1.00 40.40 H new ATOM 0 HH21 ARG A 22 -6.074 8.468 -3.261 1.00 44.30 H new ATOM 0 HH22 ARG A 22 -7.245 8.209 -1.964 1.00 44.30 H new ATOM 358 N ARG A 23 -2.736 0.194 -2.061 1.00 1.42 N ATOM 359 CA ARG A 23 -3.244 -1.038 -1.482 1.00 52.24 C ATOM 360 C ARG A 23 -3.592 -0.698 -0.041 1.00 52.41 C ATOM 361 O ARG A 23 -2.714 -0.287 0.718 1.00 73.43 O ATOM 362 CB ARG A 23 -2.208 -2.198 -1.526 1.00 1.30 C ATOM 363 CG ARG A 23 -2.013 -2.877 -2.897 1.00 55.25 C ATOM 364 CD ARG A 23 -1.163 -2.061 -3.876 1.00 41.31 C ATOM 365 NE ARG A 23 -1.144 -2.684 -5.208 1.00 20.30 N ATOM 366 CZ ARG A 23 -1.789 -2.213 -6.284 1.00 2.00 C ATOM 367 NH1 ARG A 23 -2.524 -1.108 -6.210 1.00 11.33 N ATOM 368 NH2 ARG A 23 -1.708 -2.862 -7.430 1.00 73.40 N ATOM 0 H ARG A 23 -1.939 0.571 -1.548 1.00 1.42 H new ATOM 0 HA ARG A 23 -4.103 -1.394 -2.051 1.00 52.24 H new ATOM 0 HB2 ARG A 23 -1.245 -1.811 -1.194 1.00 1.30 H new ATOM 0 HB3 ARG A 23 -2.512 -2.958 -0.806 1.00 1.30 H new ATOM 0 HG2 ARG A 23 -1.544 -3.850 -2.747 1.00 55.25 H new ATOM 0 HG3 ARG A 23 -2.990 -3.060 -3.344 1.00 55.25 H new ATOM 0 HD2 ARG A 23 -1.560 -1.049 -3.950 1.00 41.31 H new ATOM 0 HD3 ARG A 23 -0.145 -1.977 -3.496 1.00 41.31 H new ATOM 0 HE ARG A 23 -0.599 -3.539 -5.321 1.00 20.30 H new ATOM 0 HH11 ARG A 23 -2.603 -0.606 -5.325 1.00 11.33 H new ATOM 0 HH12 ARG A 23 -3.009 -0.762 -7.038 1.00 11.33 H new ATOM 0 HH21 ARG A 23 -1.156 -3.718 -7.494 1.00 73.40 H new ATOM 0 HH22 ARG A 23 -2.197 -2.508 -8.252 1.00 73.40 H new ATOM 382 N GLU A 24 -4.868 -0.819 0.323 1.00 12.34 N ATOM 383 CA GLU A 24 -5.332 -0.586 1.704 1.00 61.25 C ATOM 384 C GLU A 24 -5.102 -1.845 2.566 1.00 41.00 C ATOM 385 O GLU A 24 -5.327 -1.825 3.778 1.00 31.14 O ATOM 386 CB GLU A 24 -6.825 -0.146 1.707 1.00 54.52 C ATOM 387 CG GLU A 24 -7.107 1.231 1.050 1.00 1.11 C ATOM 388 CD GLU A 24 -6.845 1.295 -0.476 1.00 53.21 C ATOM 389 OE1 GLU A 24 -7.264 0.356 -1.193 1.00 42.11 O ATOM 390 OE2 GLU A 24 -6.255 2.294 -0.963 1.00 73.31 O ATOM 0 H GLU A 24 -5.613 -1.080 -0.323 1.00 12.34 H new ATOM 0 HA GLU A 24 -4.751 0.224 2.144 1.00 61.25 H new ATOM 0 HB2 GLU A 24 -7.412 -0.905 1.190 1.00 54.52 H new ATOM 0 HB3 GLU A 24 -7.177 -0.118 2.738 1.00 54.52 H new ATOM 0 HG2 GLU A 24 -8.147 1.499 1.236 1.00 1.11 H new ATOM 0 HG3 GLU A 24 -6.491 1.984 1.541 1.00 1.11 H new ATOM 397 N LYS A 25 -4.666 -2.937 1.906 1.00 33.41 N ATOM 398 CA LYS A 25 -4.156 -4.169 2.537 1.00 64.05 C ATOM 399 C LYS A 25 -3.024 -4.751 1.688 1.00 24.24 C ATOM 400 O LYS A 25 -2.873 -4.375 0.531 1.00 5.32 O ATOM 401 CB LYS A 25 -5.268 -5.242 2.717 1.00 71.12 C ATOM 402 CG LYS A 25 -6.271 -4.939 3.838 1.00 12.51 C ATOM 403 CD LYS A 25 -7.345 -6.032 3.981 1.00 24.52 C ATOM 404 CE LYS A 25 -8.324 -5.722 5.114 1.00 71.52 C ATOM 405 NZ LYS A 25 -9.459 -6.683 5.140 1.00 30.33 N ATOM 0 H LYS A 25 -4.659 -2.986 0.887 1.00 33.41 H new ATOM 0 HA LYS A 25 -3.790 -3.900 3.528 1.00 64.05 H new ATOM 0 HB2 LYS A 25 -5.812 -5.344 1.778 1.00 71.12 H new ATOM 0 HB3 LYS A 25 -4.797 -6.204 2.919 1.00 71.12 H new ATOM 0 HG2 LYS A 25 -5.735 -4.835 4.782 1.00 12.51 H new ATOM 0 HG3 LYS A 25 -6.755 -3.983 3.639 1.00 12.51 H new ATOM 0 HD2 LYS A 25 -7.893 -6.128 3.044 1.00 24.52 H new ATOM 0 HD3 LYS A 25 -6.864 -6.992 4.169 1.00 24.52 H new ATOM 0 HE2 LYS A 25 -7.798 -5.754 6.068 1.00 71.52 H new ATOM 0 HE3 LYS A 25 -8.708 -4.709 4.996 1.00 71.52 H new ATOM 0 HZ1 LYS A 25 -10.101 -6.441 5.921 1.00 30.33 H new ATOM 0 HZ2 LYS A 25 -9.976 -6.634 4.239 1.00 30.33 H new ATOM 0 HZ3 LYS A 25 -9.094 -7.647 5.278 1.00 30.33 H new ATOM 419 N CYS A 26 -2.230 -5.680 2.262 1.00 21.14 N ATOM 420 CA CYS A 26 -1.188 -6.411 1.505 1.00 24.04 C ATOM 421 C CYS A 26 -1.828 -7.168 0.329 1.00 64.52 C ATOM 422 O CYS A 26 -2.891 -7.775 0.497 1.00 30.03 O ATOM 423 CB CYS A 26 -0.426 -7.398 2.408 1.00 32.40 C ATOM 424 SG CYS A 26 0.864 -6.633 3.408 1.00 54.41 S ATOM 0 H CYS A 26 -2.290 -5.942 3.246 1.00 21.14 H new ATOM 0 HA CYS A 26 -0.474 -5.680 1.124 1.00 24.04 H new ATOM 0 HB2 CYS A 26 -1.138 -7.893 3.069 1.00 32.40 H new ATOM 0 HB3 CYS A 26 0.023 -8.172 1.785 1.00 32.40 H new ATOM 0 HG CYS A 26 1.874 -7.445 3.508 1.00 54.41 H new ATOM 429 N PHE A 27 -1.151 -7.149 -0.835 1.00 64.30 N ATOM 430 CA PHE A 27 -1.706 -7.663 -2.108 1.00 43.40 C ATOM 431 C PHE A 27 -1.941 -9.188 -2.099 1.00 54.33 C ATOM 432 O PHE A 27 -2.543 -9.726 -3.034 1.00 53.14 O ATOM 433 CB PHE A 27 -0.801 -7.248 -3.303 1.00 31.54 C ATOM 434 CG PHE A 27 0.630 -7.811 -3.313 1.00 71.53 C ATOM 435 CD1 PHE A 27 1.651 -7.193 -2.590 1.00 64.41 C ATOM 436 CD2 PHE A 27 0.962 -8.938 -4.073 1.00 64.33 C ATOM 437 CE1 PHE A 27 2.942 -7.672 -2.631 1.00 74.35 C ATOM 438 CE2 PHE A 27 2.258 -9.419 -4.106 1.00 21.20 C ATOM 439 CZ PHE A 27 3.249 -8.787 -3.383 1.00 2.02 C ATOM 0 H PHE A 27 -0.205 -6.778 -0.922 1.00 64.30 H new ATOM 0 HA PHE A 27 -2.688 -7.206 -2.227 1.00 43.40 H new ATOM 0 HB2 PHE A 27 -1.294 -7.555 -4.226 1.00 31.54 H new ATOM 0 HB3 PHE A 27 -0.739 -6.160 -3.321 1.00 31.54 H new ATOM 0 HD1 PHE A 27 1.425 -6.325 -1.988 1.00 64.41 H new ATOM 0 HD2 PHE A 27 0.194 -9.440 -4.643 1.00 64.33 H new ATOM 0 HE1 PHE A 27 3.718 -7.172 -2.071 1.00 74.35 H new ATOM 0 HE2 PHE A 27 2.495 -10.290 -4.698 1.00 21.20 H new ATOM 0 HZ PHE A 27 4.261 -9.164 -3.406 1.00 2.02 H new ATOM 449 N LYS A 28 -1.467 -9.881 -1.043 1.00 20.41 N ATOM 450 CA LYS A 28 -1.674 -11.329 -0.876 1.00 4.11 C ATOM 451 C LYS A 28 -1.915 -11.710 0.599 1.00 44.54 C ATOM 452 O LYS A 28 -2.757 -12.569 0.886 1.00 10.25 O ATOM 453 CB LYS A 28 -0.491 -12.114 -1.530 1.00 73.24 C ATOM 454 CG LYS A 28 0.947 -11.665 -1.133 1.00 45.42 C ATOM 455 CD LYS A 28 1.419 -12.213 0.229 1.00 20.52 C ATOM 456 CE LYS A 28 2.898 -11.924 0.512 1.00 30.02 C ATOM 457 NZ LYS A 28 3.799 -12.670 -0.397 1.00 73.22 N ATOM 0 H LYS A 28 -0.933 -9.452 -0.287 1.00 20.41 H new ATOM 0 HA LYS A 28 -2.586 -11.617 -1.398 1.00 4.11 H new ATOM 0 HB2 LYS A 28 -0.601 -13.169 -1.277 1.00 73.24 H new ATOM 0 HB3 LYS A 28 -0.586 -12.034 -2.613 1.00 73.24 H new ATOM 0 HG2 LYS A 28 1.644 -11.989 -1.905 1.00 45.42 H new ATOM 0 HG3 LYS A 28 0.983 -10.576 -1.108 1.00 45.42 H new ATOM 0 HD2 LYS A 28 0.811 -11.775 1.021 1.00 20.52 H new ATOM 0 HD3 LYS A 28 1.253 -13.290 0.258 1.00 20.52 H new ATOM 0 HE2 LYS A 28 3.084 -10.855 0.408 1.00 30.02 H new ATOM 0 HE3 LYS A 28 3.127 -12.188 1.544 1.00 30.02 H new ATOM 0 HZ1 LYS A 28 4.782 -12.565 -0.074 1.00 73.22 H new ATOM 0 HZ2 LYS A 28 3.539 -13.677 -0.394 1.00 73.22 H new ATOM 0 HZ3 LYS A 28 3.709 -12.292 -1.362 1.00 73.22 H new ATOM 471 N CYS A 29 -1.196 -11.058 1.538 1.00 32.23 N ATOM 472 CA CYS A 29 -1.237 -11.414 2.959 1.00 34.10 C ATOM 473 C CYS A 29 -2.415 -10.733 3.681 1.00 21.33 C ATOM 474 O CYS A 29 -2.979 -11.294 4.625 1.00 61.23 O ATOM 475 CB CYS A 29 0.115 -11.040 3.582 1.00 63.04 C ATOM 476 SG CYS A 29 0.304 -11.497 5.329 1.00 72.42 S ATOM 0 H CYS A 29 -0.577 -10.276 1.327 1.00 32.23 H new ATOM 0 HA CYS A 29 -1.403 -12.486 3.069 1.00 34.10 H new ATOM 0 HB2 CYS A 29 0.908 -11.519 3.008 1.00 63.04 H new ATOM 0 HB3 CYS A 29 0.258 -9.964 3.486 1.00 63.04 H new ATOM 0 HG CYS A 29 1.542 -11.332 5.689 1.00 72.42 H new ATOM 481 N GLY A 30 -2.783 -9.529 3.205 1.00 31.24 N ATOM 482 CA GLY A 30 -3.912 -8.777 3.746 1.00 23.54 C ATOM 483 C GLY A 30 -3.707 -8.280 5.173 1.00 4.12 C ATOM 484 O GLY A 30 -4.347 -8.784 6.102 1.00 24.13 O ATOM 0 H GLY A 30 -2.303 -9.059 2.438 1.00 31.24 H new ATOM 0 HA2 GLY A 30 -4.107 -7.921 3.100 1.00 23.54 H new ATOM 0 HA3 GLY A 30 -4.801 -9.407 3.717 1.00 23.54 H new ATOM 488 N VAL A 31 -2.775 -7.331 5.365 1.00 1.52 N ATOM 489 CA VAL A 31 -2.723 -6.507 6.594 1.00 21.34 C ATOM 490 C VAL A 31 -3.231 -5.103 6.249 1.00 11.34 C ATOM 491 O VAL A 31 -2.815 -4.556 5.224 1.00 54.30 O ATOM 492 CB VAL A 31 -1.280 -6.406 7.244 1.00 75.33 C ATOM 493 CG1 VAL A 31 -0.250 -5.705 6.335 1.00 45.32 C ATOM 494 CG2 VAL A 31 -1.354 -5.730 8.635 1.00 34.31 C ATOM 0 H VAL A 31 -2.045 -7.112 4.687 1.00 1.52 H new ATOM 0 HA VAL A 31 -3.350 -6.996 7.339 1.00 21.34 H new ATOM 0 HB VAL A 31 -0.922 -7.428 7.369 1.00 75.33 H new ATOM 0 HG11 VAL A 31 0.716 -5.669 6.839 1.00 45.32 H new ATOM 0 HG12 VAL A 31 -0.152 -6.259 5.402 1.00 45.32 H new ATOM 0 HG13 VAL A 31 -0.585 -4.690 6.121 1.00 45.32 H new ATOM 0 HG21 VAL A 31 -0.354 -5.670 9.064 1.00 34.31 H new ATOM 0 HG22 VAL A 31 -1.764 -4.726 8.530 1.00 34.31 H new ATOM 0 HG23 VAL A 31 -1.996 -6.318 9.291 1.00 34.31 H new ATOM 504 N PRO A 32 -4.154 -4.488 7.058 1.00 42.13 N ATOM 505 CA PRO A 32 -4.625 -3.117 6.790 1.00 34.43 C ATOM 506 C PRO A 32 -3.463 -2.116 6.856 1.00 34.30 C ATOM 507 O PRO A 32 -2.620 -2.234 7.736 1.00 70.43 O ATOM 508 CB PRO A 32 -5.668 -2.853 7.917 1.00 23.02 C ATOM 509 CG PRO A 32 -6.043 -4.218 8.415 1.00 21.24 C ATOM 510 CD PRO A 32 -4.794 -5.050 8.276 1.00 63.41 C ATOM 0 HA PRO A 32 -5.053 -3.003 5.794 1.00 34.43 H new ATOM 0 HB2 PRO A 32 -5.244 -2.243 8.715 1.00 23.02 H new ATOM 0 HB3 PRO A 32 -6.537 -2.318 7.535 1.00 23.02 H new ATOM 0 HG2 PRO A 32 -6.377 -4.180 9.452 1.00 21.24 H new ATOM 0 HG3 PRO A 32 -6.862 -4.638 7.831 1.00 21.24 H new ATOM 0 HD2 PRO A 32 -4.149 -4.959 9.150 1.00 63.41 H new ATOM 0 HD3 PRO A 32 -5.025 -6.109 8.159 1.00 63.41 H new ATOM 518 N LYS A 33 -3.434 -1.153 5.916 1.00 12.24 N ATOM 519 CA LYS A 33 -2.467 -0.039 5.907 1.00 53.32 C ATOM 520 C LYS A 33 -2.482 0.695 7.267 1.00 41.00 C ATOM 521 O LYS A 33 -1.452 1.170 7.751 1.00 22.13 O ATOM 522 CB LYS A 33 -2.848 0.945 4.775 1.00 1.34 C ATOM 523 CG LYS A 33 -2.034 2.276 4.748 1.00 20.44 C ATOM 524 CD LYS A 33 -2.886 3.468 4.261 1.00 32.24 C ATOM 525 CE LYS A 33 -4.000 3.798 5.267 1.00 72.53 C ATOM 526 NZ LYS A 33 -3.445 4.326 6.542 1.00 60.02 N ATOM 0 H LYS A 33 -4.088 -1.126 5.133 1.00 12.24 H new ATOM 0 HA LYS A 33 -1.464 -0.430 5.737 1.00 53.32 H new ATOM 0 HB2 LYS A 33 -2.719 0.440 3.818 1.00 1.34 H new ATOM 0 HB3 LYS A 33 -3.907 1.187 4.867 1.00 1.34 H new ATOM 0 HG2 LYS A 33 -1.653 2.488 5.747 1.00 20.44 H new ATOM 0 HG3 LYS A 33 -1.169 2.158 4.095 1.00 20.44 H new ATOM 0 HD2 LYS A 33 -2.249 4.341 4.120 1.00 32.24 H new ATOM 0 HD3 LYS A 33 -3.325 3.233 3.291 1.00 32.24 H new ATOM 0 HE2 LYS A 33 -4.678 4.533 4.832 1.00 72.53 H new ATOM 0 HE3 LYS A 33 -4.587 2.902 5.468 1.00 72.53 H new ATOM 0 HZ1 LYS A 33 -4.214 4.726 7.116 1.00 60.02 H new ATOM 0 HZ2 LYS A 33 -2.986 3.554 7.067 1.00 60.02 H new ATOM 0 HZ3 LYS A 33 -2.746 5.068 6.335 1.00 60.02 H new ATOM 540 N SER A 34 -3.692 0.758 7.843 1.00 2.42 N ATOM 541 CA SER A 34 -3.956 1.299 9.179 1.00 32.02 C ATOM 542 C SER A 34 -3.031 0.636 10.240 1.00 55.03 C ATOM 543 O SER A 34 -2.374 1.325 11.032 1.00 24.20 O ATOM 544 CB SER A 34 -5.451 1.056 9.515 1.00 30.15 C ATOM 545 OG SER A 34 -5.805 1.564 10.782 1.00 11.15 O ATOM 0 H SER A 34 -4.535 0.424 7.377 1.00 2.42 H new ATOM 0 HA SER A 34 -3.744 2.368 9.194 1.00 32.02 H new ATOM 0 HB2 SER A 34 -6.073 1.524 8.752 1.00 30.15 H new ATOM 0 HB3 SER A 34 -5.659 -0.014 9.484 1.00 30.15 H new ATOM 0 HG SER A 34 -5.500 0.946 11.479 1.00 11.15 H new ATOM 551 N GLU A 35 -2.976 -0.715 10.206 1.00 0.13 N ATOM 552 CA GLU A 35 -2.186 -1.548 11.158 1.00 12.42 C ATOM 553 C GLU A 35 -0.811 -1.939 10.594 1.00 74.50 C ATOM 554 O GLU A 35 -0.028 -2.590 11.288 1.00 72.50 O ATOM 555 CB GLU A 35 -2.998 -2.827 11.544 1.00 63.41 C ATOM 556 CG GLU A 35 -4.012 -2.631 12.690 1.00 74.23 C ATOM 557 CD GLU A 35 -5.014 -1.498 12.433 1.00 10.20 C ATOM 558 OE1 GLU A 35 -5.932 -1.683 11.609 1.00 20.15 O ATOM 559 OE2 GLU A 35 -4.884 -0.415 13.050 1.00 41.42 O ATOM 0 H GLU A 35 -3.481 -1.268 9.513 1.00 0.13 H new ATOM 0 HA GLU A 35 -2.005 -0.945 12.048 1.00 12.42 H new ATOM 0 HB2 GLU A 35 -3.532 -3.180 10.662 1.00 63.41 H new ATOM 0 HB3 GLU A 35 -2.298 -3.612 11.828 1.00 63.41 H new ATOM 0 HG2 GLU A 35 -4.559 -3.561 12.844 1.00 74.23 H new ATOM 0 HG3 GLU A 35 -3.470 -2.424 13.613 1.00 74.23 H new ATOM 566 N ALA A 36 -0.531 -1.556 9.344 1.00 50.45 N ATOM 567 CA ALA A 36 0.784 -1.760 8.710 1.00 32.11 C ATOM 568 C ALA A 36 1.732 -0.655 9.168 1.00 32.43 C ATOM 569 O ALA A 36 2.912 -0.892 9.442 1.00 74.11 O ATOM 570 CB ALA A 36 0.646 -1.777 7.188 1.00 64.24 C ATOM 0 H ALA A 36 -1.209 -1.094 8.738 1.00 50.45 H new ATOM 0 HA ALA A 36 1.193 -2.724 9.011 1.00 32.11 H new ATOM 0 HB1 ALA A 36 1.626 -1.929 6.735 1.00 64.24 H new ATOM 0 HB2 ALA A 36 -0.020 -2.588 6.892 1.00 64.24 H new ATOM 0 HB3 ALA A 36 0.233 -0.827 6.849 1.00 64.24 H new