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 12 CYS SG : rot 130:sc= 1.9 USER MOD Set 1.2: A 13 ASN : amide:sc= 0.61 K(o=-4.5,f=-21!) USER MOD Set 1.3: A 14 LYS NZ :NH3+ 170:sc= -4.14! (180deg=-4.33!) USER MOD Set 1.4: A 15 CYS SG : rot -49:sc= -1.4! USER MOD Set 1.5: A 19 ASN : amide:sc= -0.445 K(o=-4.5,f=-7.1) USER MOD Set 1.6: A 26 CYS SG : rot -131:sc= -1.06 USER MOD Single : A 18 GLN : amide:sc= -0.0297 X(o=-0.03,f=-0.46) USER MOD Single : A 21 LYS NZ :NH3+ 174:sc=-0.00599 (180deg=-0.0661) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc=-0.00328 (180deg=-0.00328) USER MOD Single : A 29 CYS SG : rot -27:sc=0.000571 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 4.981 4.544 0.227 1.00 64.32 N ATOM 128 CA ASP A 9 4.565 3.161 0.524 1.00 32.55 C ATOM 129 C ASP A 9 4.777 2.750 2.003 1.00 24.34 C ATOM 130 O ASP A 9 5.532 3.374 2.757 1.00 44.22 O ATOM 131 CB ASP A 9 5.219 2.142 -0.461 1.00 32.45 C ATOM 132 CG ASP A 9 4.741 0.695 -0.253 1.00 71.31 C ATOM 133 OD1 ASP A 9 3.510 0.484 -0.218 1.00 73.30 O ATOM 134 OD2 ASP A 9 5.572 -0.207 -0.041 1.00 73.15 O ATOM 0 HA ASP A 9 3.487 3.135 0.367 1.00 32.55 H new ATOM 0 HB2 ASP A 9 4.999 2.445 -1.484 1.00 32.45 H new ATOM 0 HB3 ASP A 9 6.302 2.179 -0.344 1.00 32.45 H new ATOM 139 N TRP A 10 4.036 1.718 2.392 1.00 15.11 N ATOM 140 CA TRP A 10 4.114 1.074 3.687 1.00 20.44 C ATOM 141 C TRP A 10 4.665 -0.351 3.502 1.00 33.23 C ATOM 142 O TRP A 10 4.150 -1.141 2.699 1.00 62.21 O ATOM 143 CB TRP A 10 2.710 1.080 4.339 1.00 51.00 C ATOM 144 CG TRP A 10 1.593 0.550 3.462 1.00 45.44 C ATOM 145 CD1 TRP A 10 0.951 1.198 2.434 1.00 51.44 C ATOM 146 CD2 TRP A 10 0.970 -0.726 3.572 1.00 42.11 C ATOM 147 NE1 TRP A 10 -0.031 0.393 1.912 1.00 21.43 N ATOM 148 CE2 TRP A 10 -0.038 -0.792 2.595 1.00 31.02 C ATOM 149 CE3 TRP A 10 1.179 -1.818 4.402 1.00 14.30 C ATOM 150 CZ2 TRP A 10 -0.840 -1.905 2.442 1.00 60.20 C ATOM 151 CZ3 TRP A 10 0.381 -2.924 4.254 1.00 64.24 C ATOM 152 CH2 TRP A 10 -0.615 -2.962 3.282 1.00 24.31 C ATOM 0 H TRP A 10 3.336 1.294 1.783 1.00 15.11 H new ATOM 0 HA TRP A 10 4.791 1.610 4.353 1.00 20.44 H new ATOM 0 HB2 TRP A 10 2.748 0.486 5.252 1.00 51.00 H new ATOM 0 HB3 TRP A 10 2.467 2.101 4.633 1.00 51.00 H new ATOM 0 HD1 TRP A 10 1.185 2.194 2.088 1.00 51.44 H new ATOM 0 HE1 TRP A 10 -0.653 0.638 1.142 1.00 21.43 H new ATOM 0 HE3 TRP A 10 1.956 -1.798 5.151 1.00 14.30 H new ATOM 0 HZ2 TRP A 10 -1.614 -1.940 1.690 1.00 60.20 H new ATOM 0 HZ3 TRP A 10 0.527 -3.777 4.900 1.00 64.24 H new ATOM 0 HH2 TRP A 10 -1.226 -3.848 3.188 1.00 24.31 H new ATOM 163 N LEU A 11 5.756 -0.639 4.213 1.00 10.02 N ATOM 164 CA LEU A 11 6.356 -1.974 4.268 1.00 13.50 C ATOM 165 C LEU A 11 5.624 -2.721 5.395 1.00 33.30 C ATOM 166 O LEU A 11 5.575 -2.206 6.517 1.00 75.43 O ATOM 167 CB LEU A 11 7.897 -1.837 4.537 1.00 0.13 C ATOM 168 CG LEU A 11 8.832 -3.064 4.217 1.00 12.01 C ATOM 169 CD1 LEU A 11 8.657 -4.240 5.204 1.00 44.44 C ATOM 170 CD2 LEU A 11 8.665 -3.518 2.753 1.00 4.25 C ATOM 0 H LEU A 11 6.253 0.054 4.772 1.00 10.02 H new ATOM 0 HA LEU A 11 6.253 -2.527 3.334 1.00 13.50 H new ATOM 0 HB2 LEU A 11 8.259 -0.986 3.960 1.00 0.13 H new ATOM 0 HB3 LEU A 11 8.028 -1.587 5.590 1.00 0.13 H new ATOM 0 HG LEU A 11 9.856 -2.716 4.352 1.00 12.01 H new ATOM 0 HD11 LEU A 11 9.330 -5.051 4.926 1.00 44.44 H new ATOM 0 HD12 LEU A 11 8.890 -3.905 6.215 1.00 44.44 H new ATOM 0 HD13 LEU A 11 7.627 -4.595 5.168 1.00 44.44 H new ATOM 0 HD21 LEU A 11 9.321 -4.366 2.558 1.00 4.25 H new ATOM 0 HD22 LEU A 11 7.630 -3.813 2.579 1.00 4.25 H new ATOM 0 HD23 LEU A 11 8.925 -2.697 2.085 1.00 4.25 H new ATOM 182 N CYS A 12 5.003 -3.883 5.097 1.00 41.15 N ATOM 183 CA CYS A 12 4.222 -4.642 6.109 1.00 10.32 C ATOM 184 C CYS A 12 5.113 -5.108 7.271 1.00 75.22 C ATOM 185 O CYS A 12 6.321 -5.313 7.122 1.00 21.24 O ATOM 186 CB CYS A 12 3.519 -5.875 5.490 1.00 53.24 C ATOM 187 SG CYS A 12 2.477 -6.797 6.674 1.00 74.02 S ATOM 0 H CYS A 12 5.024 -4.316 4.174 1.00 41.15 H new ATOM 0 HA CYS A 12 3.464 -3.956 6.487 1.00 10.32 H new ATOM 0 HB2 CYS A 12 2.901 -5.548 4.654 1.00 53.24 H new ATOM 0 HB3 CYS A 12 4.275 -6.548 5.084 1.00 53.24 H new ATOM 0 HG CYS A 12 1.297 -6.981 6.161 1.00 74.02 H new ATOM 192 N ASN A 13 4.481 -5.277 8.424 1.00 44.40 N ATOM 193 CA ASN A 13 5.128 -5.717 9.671 1.00 1.21 C ATOM 194 C ASN A 13 5.067 -7.255 9.811 1.00 13.25 C ATOM 195 O ASN A 13 5.771 -7.838 10.642 1.00 52.23 O ATOM 196 CB ASN A 13 4.435 -4.994 10.861 1.00 62.54 C ATOM 197 CG ASN A 13 2.917 -5.246 10.960 1.00 50.11 C ATOM 198 OD1 ASN A 13 2.271 -5.693 10.011 1.00 40.41 O ATOM 199 ND2 ASN A 13 2.323 -4.865 12.073 1.00 52.52 N ATOM 0 H ASN A 13 3.480 -5.110 8.530 1.00 44.40 H new ATOM 0 HA ASN A 13 6.185 -5.452 9.661 1.00 1.21 H new ATOM 0 HB2 ASN A 13 4.906 -5.315 11.790 1.00 62.54 H new ATOM 0 HB3 ASN A 13 4.608 -3.922 10.770 1.00 62.54 H new ATOM 0 HD21 ASN A 13 1.309 -4.937 12.161 1.00 52.52 H new ATOM 0 HD22 ASN A 13 2.877 -4.498 12.847 1.00 52.52 H new ATOM 206 N LYS A 14 4.235 -7.902 8.967 1.00 45.35 N ATOM 207 CA LYS A 14 3.982 -9.355 9.002 1.00 74.53 C ATOM 208 C LYS A 14 4.527 -10.029 7.736 1.00 62.13 C ATOM 209 O LYS A 14 5.544 -10.736 7.815 1.00 41.32 O ATOM 210 CB LYS A 14 2.469 -9.613 9.177 1.00 45.23 C ATOM 211 CG LYS A 14 1.912 -9.101 10.521 1.00 22.52 C ATOM 212 CD LYS A 14 0.387 -9.242 10.632 1.00 44.45 C ATOM 213 CE LYS A 14 -0.349 -8.502 9.507 1.00 32.53 C ATOM 214 NZ LYS A 14 0.031 -7.062 9.420 1.00 42.04 N ATOM 0 H LYS A 14 3.714 -7.422 8.233 1.00 45.35 H new ATOM 0 HA LYS A 14 4.505 -9.793 9.852 1.00 74.53 H new ATOM 0 HB2 LYS A 14 1.929 -9.132 8.361 1.00 45.23 H new ATOM 0 HB3 LYS A 14 2.279 -10.683 9.097 1.00 45.23 H new ATOM 0 HG2 LYS A 14 2.382 -9.651 11.336 1.00 22.52 H new ATOM 0 HG3 LYS A 14 2.184 -8.053 10.645 1.00 22.52 H new ATOM 0 HD2 LYS A 14 0.119 -10.298 10.605 1.00 44.45 H new ATOM 0 HD3 LYS A 14 0.057 -8.854 11.596 1.00 44.45 H new ATOM 0 HE2 LYS A 14 -0.133 -8.989 8.556 1.00 32.53 H new ATOM 0 HE3 LYS A 14 -1.424 -8.581 9.669 1.00 32.53 H new ATOM 0 HZ1 LYS A 14 -0.360 -6.652 8.548 1.00 42.04 H new ATOM 0 HZ2 LYS A 14 -0.349 -6.552 10.243 1.00 42.04 H new ATOM 0 HZ3 LYS A 14 1.067 -6.977 9.408 1.00 42.04 H new ATOM 228 N CYS A 15 3.883 -9.810 6.559 1.00 45.23 N ATOM 229 CA CYS A 15 4.362 -10.413 5.297 1.00 32.50 C ATOM 230 C CYS A 15 5.654 -9.715 4.834 1.00 63.30 C ATOM 231 O CYS A 15 6.471 -10.304 4.117 1.00 3.43 O ATOM 232 CB CYS A 15 3.281 -10.334 4.218 1.00 43.04 C ATOM 233 SG CYS A 15 2.720 -8.654 3.835 1.00 14.51 S ATOM 0 H CYS A 15 3.048 -9.232 6.463 1.00 45.23 H new ATOM 0 HA CYS A 15 4.583 -11.466 5.473 1.00 32.50 H new ATOM 0 HB2 CYS A 15 3.662 -10.793 3.306 1.00 43.04 H new ATOM 0 HB3 CYS A 15 2.423 -10.926 4.538 1.00 43.04 H new ATOM 0 HG CYS A 15 2.451 -8.024 4.940 1.00 14.51 H new ATOM 238 N GLY A 16 5.810 -8.445 5.267 1.00 14.14 N ATOM 239 CA GLY A 16 7.014 -7.654 5.029 1.00 35.14 C ATOM 240 C GLY A 16 7.203 -7.283 3.575 1.00 54.44 C ATOM 241 O GLY A 16 8.335 -7.164 3.103 1.00 11.13 O ATOM 0 H GLY A 16 5.093 -7.946 5.794 1.00 14.14 H new ATOM 0 HA2 GLY A 16 6.967 -6.744 5.627 1.00 35.14 H new ATOM 0 HA3 GLY A 16 7.884 -8.215 5.370 1.00 35.14 H new ATOM 245 N VAL A 17 6.082 -7.094 2.863 1.00 3.51 N ATOM 246 CA VAL A 17 6.087 -6.849 1.412 1.00 11.14 C ATOM 247 C VAL A 17 6.007 -5.349 1.079 1.00 63.13 C ATOM 248 O VAL A 17 5.477 -4.546 1.861 1.00 73.13 O ATOM 249 CB VAL A 17 4.925 -7.626 0.702 1.00 15.24 C ATOM 250 CG1 VAL A 17 5.024 -9.142 0.987 1.00 74.15 C ATOM 251 CG2 VAL A 17 3.530 -7.065 1.073 1.00 22.33 C ATOM 0 H VAL A 17 5.149 -7.106 3.275 1.00 3.51 H new ATOM 0 HA VAL A 17 7.038 -7.223 1.034 1.00 11.14 H new ATOM 0 HB VAL A 17 5.042 -7.476 -0.371 1.00 15.24 H new ATOM 0 HG11 VAL A 17 4.208 -9.661 0.484 1.00 74.15 H new ATOM 0 HG12 VAL A 17 5.977 -9.520 0.617 1.00 74.15 H new ATOM 0 HG13 VAL A 17 4.957 -9.315 2.061 1.00 74.15 H new ATOM 0 HG21 VAL A 17 2.759 -7.636 0.556 1.00 22.33 H new ATOM 0 HG22 VAL A 17 3.380 -7.145 2.150 1.00 22.33 H new ATOM 0 HG23 VAL A 17 3.468 -6.019 0.775 1.00 22.33 H new ATOM 261 N GLN A 18 6.565 -4.992 -0.092 1.00 1.23 N ATOM 262 CA GLN A 18 6.498 -3.635 -0.646 1.00 73.22 C ATOM 263 C GLN A 18 5.246 -3.563 -1.542 1.00 14.10 C ATOM 264 O GLN A 18 5.130 -4.316 -2.522 1.00 70.10 O ATOM 265 CB GLN A 18 7.814 -3.314 -1.436 1.00 5.50 C ATOM 266 CG GLN A 18 8.067 -1.812 -1.746 1.00 21.22 C ATOM 267 CD GLN A 18 7.237 -1.226 -2.899 1.00 11.21 C ATOM 268 OE1 GLN A 18 6.912 -1.913 -3.870 1.00 3.40 O ATOM 269 NE2 GLN A 18 6.861 0.043 -2.786 1.00 3.22 N ATOM 0 H GLN A 18 7.079 -5.646 -0.683 1.00 1.23 H new ATOM 0 HA GLN A 18 6.417 -2.886 0.141 1.00 73.22 H new ATOM 0 HB2 GLN A 18 8.660 -3.695 -0.865 1.00 5.50 H new ATOM 0 HB3 GLN A 18 7.793 -3.862 -2.378 1.00 5.50 H new ATOM 0 HG2 GLN A 18 7.864 -1.234 -0.845 1.00 21.22 H new ATOM 0 HG3 GLN A 18 9.124 -1.680 -1.978 1.00 21.22 H new ATOM 0 HE21 GLN A 18 7.144 0.588 -1.972 1.00 3.22 H new ATOM 0 HE22 GLN A 18 6.289 0.472 -3.513 1.00 3.22 H new ATOM 278 N ASN A 19 4.310 -2.685 -1.176 1.00 22.05 N ATOM 279 CA ASN A 19 3.010 -2.511 -1.857 1.00 52.21 C ATOM 280 C ASN A 19 3.082 -1.250 -2.764 1.00 54.22 C ATOM 281 O ASN A 19 4.149 -0.932 -3.294 1.00 3.52 O ATOM 282 CB ASN A 19 1.874 -2.438 -0.790 1.00 24.44 C ATOM 283 CG ASN A 19 1.814 -3.672 0.114 1.00 63.03 C ATOM 284 OD1 ASN A 19 1.182 -4.679 -0.226 1.00 62.53 O ATOM 285 ND2 ASN A 19 2.461 -3.605 1.276 1.00 21.11 N ATOM 0 H ASN A 19 4.430 -2.058 -0.381 1.00 22.05 H new ATOM 0 HA ASN A 19 2.783 -3.360 -2.501 1.00 52.21 H new ATOM 0 HB2 ASN A 19 2.020 -1.551 -0.174 1.00 24.44 H new ATOM 0 HB3 ASN A 19 0.916 -2.320 -1.296 1.00 24.44 H new ATOM 0 HD21 ASN A 19 2.444 -4.399 1.916 1.00 21.11 H new ATOM 0 HD22 ASN A 19 2.973 -2.759 1.526 1.00 21.11 H new ATOM 292 N PHE A 20 1.954 -0.549 -2.982 1.00 14.42 N ATOM 293 CA PHE A 20 1.895 0.614 -3.901 1.00 41.23 C ATOM 294 C PHE A 20 1.309 1.868 -3.184 1.00 55.14 C ATOM 295 O PHE A 20 0.882 2.822 -3.837 1.00 51.15 O ATOM 296 CB PHE A 20 1.057 0.183 -5.139 1.00 13.43 C ATOM 297 CG PHE A 20 1.027 1.187 -6.285 1.00 50.35 C ATOM 298 CD1 PHE A 20 2.214 1.583 -6.900 1.00 73.21 C ATOM 299 CD2 PHE A 20 -0.170 1.748 -6.733 1.00 44.20 C ATOM 300 CE1 PHE A 20 2.206 2.510 -7.927 1.00 24.51 C ATOM 301 CE2 PHE A 20 -0.177 2.676 -7.760 1.00 62.31 C ATOM 302 CZ PHE A 20 1.011 3.051 -8.359 1.00 10.23 C ATOM 0 H PHE A 20 1.064 -0.766 -2.534 1.00 14.42 H new ATOM 0 HA PHE A 20 2.894 0.907 -4.225 1.00 41.23 H new ATOM 0 HB2 PHE A 20 1.453 -0.761 -5.515 1.00 13.43 H new ATOM 0 HB3 PHE A 20 0.033 -0.006 -4.816 1.00 13.43 H new ATOM 0 HD1 PHE A 20 3.152 1.161 -6.570 1.00 73.21 H new ATOM 0 HD2 PHE A 20 -1.102 1.454 -6.273 1.00 44.20 H new ATOM 0 HE1 PHE A 20 3.134 2.810 -8.391 1.00 24.51 H new ATOM 0 HE2 PHE A 20 -1.110 3.107 -8.093 1.00 62.31 H new ATOM 0 HZ PHE A 20 1.005 3.768 -9.166 1.00 10.23 H new ATOM 312 N LYS A 21 1.412 1.883 -1.840 1.00 0.00 N ATOM 313 CA LYS A 21 0.803 2.881 -0.925 1.00 2.41 C ATOM 314 C LYS A 21 -0.744 2.941 -1.016 1.00 64.03 C ATOM 315 O LYS A 21 -1.444 2.726 -0.015 1.00 22.33 O ATOM 316 CB LYS A 21 1.427 4.295 -1.084 1.00 42.23 C ATOM 317 CG LYS A 21 1.002 5.251 0.038 1.00 43.11 C ATOM 318 CD LYS A 21 1.721 6.611 -0.007 1.00 23.40 C ATOM 319 CE LYS A 21 1.197 7.582 1.065 1.00 21.10 C ATOM 320 NZ LYS A 21 1.310 7.027 2.445 1.00 62.04 N ATOM 0 H LYS A 21 1.943 1.172 -1.337 1.00 0.00 H new ATOM 0 HA LYS A 21 1.042 2.525 0.077 1.00 2.41 H new ATOM 0 HB2 LYS A 21 2.514 4.211 -1.094 1.00 42.23 H new ATOM 0 HB3 LYS A 21 1.131 4.714 -2.046 1.00 42.23 H new ATOM 0 HG2 LYS A 21 -0.074 5.416 -0.024 1.00 43.11 H new ATOM 0 HG3 LYS A 21 1.197 4.778 1.000 1.00 43.11 H new ATOM 0 HD2 LYS A 21 2.791 6.459 0.135 1.00 23.40 H new ATOM 0 HD3 LYS A 21 1.590 7.057 -0.993 1.00 23.40 H new ATOM 0 HE2 LYS A 21 1.754 8.517 1.007 1.00 21.10 H new ATOM 0 HE3 LYS A 21 0.154 7.819 0.857 1.00 21.10 H new ATOM 0 HZ1 LYS A 21 1.039 7.756 3.136 1.00 62.04 H new ATOM 0 HZ2 LYS A 21 0.678 6.207 2.542 1.00 62.04 H new ATOM 0 HZ3 LYS A 21 2.291 6.731 2.621 1.00 62.04 H new ATOM 334 N ARG A 22 -1.258 3.274 -2.219 1.00 35.32 N ATOM 335 CA ARG A 22 -2.699 3.226 -2.576 1.00 14.33 C ATOM 336 C ARG A 22 -3.339 1.843 -2.310 1.00 22.31 C ATOM 337 O ARG A 22 -4.563 1.686 -2.378 1.00 14.52 O ATOM 338 CB ARG A 22 -2.869 3.609 -4.070 1.00 2.20 C ATOM 339 CG ARG A 22 -2.359 5.019 -4.439 1.00 1.31 C ATOM 340 CD ARG A 22 -3.104 6.141 -3.690 1.00 65.21 C ATOM 341 NE ARG A 22 -2.653 7.476 -4.121 1.00 30.45 N ATOM 342 CZ ARG A 22 -3.432 8.563 -4.268 1.00 54.12 C ATOM 343 NH1 ARG A 22 -4.746 8.508 -4.028 1.00 61.32 N ATOM 344 NH2 ARG A 22 -2.881 9.702 -4.669 1.00 72.42 N ATOM 0 H ARG A 22 -0.671 3.592 -2.990 1.00 35.32 H new ATOM 0 HA ARG A 22 -3.218 3.940 -1.937 1.00 14.33 H new ATOM 0 HB2 ARG A 22 -2.342 2.876 -4.681 1.00 2.20 H new ATOM 0 HB3 ARG A 22 -3.925 3.540 -4.330 1.00 2.20 H new ATOM 0 HG2 ARG A 22 -1.294 5.085 -4.216 1.00 1.31 H new ATOM 0 HG3 ARG A 22 -2.469 5.170 -5.513 1.00 1.31 H new ATOM 0 HD2 ARG A 22 -4.176 6.045 -3.864 1.00 65.21 H new ATOM 0 HD3 ARG A 22 -2.944 6.031 -2.617 1.00 65.21 H new ATOM 0 HE ARG A 22 -1.660 7.586 -4.327 1.00 30.45 H new ATOM 0 HH11 ARG A 22 -5.173 7.632 -3.728 1.00 61.32 H new ATOM 0 HH12 ARG A 22 -5.321 9.342 -4.145 1.00 61.32 H new ATOM 0 HH21 ARG A 22 -1.880 9.745 -4.861 1.00 72.42 H new ATOM 0 HH22 ARG A 22 -3.458 10.535 -4.785 1.00 72.42 H new ATOM 358 N ARG A 23 -2.485 0.834 -2.089 1.00 40.24 N ATOM 359 CA ARG A 23 -2.872 -0.438 -1.481 1.00 33.55 C ATOM 360 C ARG A 23 -3.497 -0.193 -0.098 1.00 55.30 C ATOM 361 O ARG A 23 -2.803 0.213 0.841 1.00 34.14 O ATOM 362 CB ARG A 23 -1.626 -1.351 -1.372 1.00 50.30 C ATOM 363 CG ARG A 23 -1.172 -1.955 -2.720 1.00 25.13 C ATOM 364 CD ARG A 23 -2.014 -3.162 -3.148 1.00 4.33 C ATOM 365 NE ARG A 23 -1.668 -3.601 -4.504 1.00 72.10 N ATOM 366 CZ ARG A 23 -2.197 -4.660 -5.136 1.00 24.21 C ATOM 367 NH1 ARG A 23 -3.110 -5.432 -4.541 1.00 73.23 N ATOM 368 NH2 ARG A 23 -1.825 -4.921 -6.380 1.00 25.21 N ATOM 0 H ARG A 23 -1.496 0.883 -2.332 1.00 40.24 H new ATOM 0 HA ARG A 23 -3.617 -0.933 -2.104 1.00 33.55 H new ATOM 0 HB2 ARG A 23 -0.803 -0.777 -0.947 1.00 50.30 H new ATOM 0 HB3 ARG A 23 -1.842 -2.162 -0.676 1.00 50.30 H new ATOM 0 HG2 ARG A 23 -1.227 -1.188 -3.493 1.00 25.13 H new ATOM 0 HG3 ARG A 23 -0.127 -2.256 -2.644 1.00 25.13 H new ATOM 0 HD2 ARG A 23 -1.859 -3.983 -2.447 1.00 4.33 H new ATOM 0 HD3 ARG A 23 -3.072 -2.903 -3.106 1.00 4.33 H new ATOM 0 HE ARG A 23 -0.968 -3.057 -5.008 1.00 72.10 H new ATOM 0 HH11 ARG A 23 -3.416 -5.221 -3.591 1.00 73.23 H new ATOM 0 HH12 ARG A 23 -3.502 -6.233 -5.036 1.00 73.23 H new ATOM 0 HH21 ARG A 23 -1.145 -4.320 -6.845 1.00 25.21 H new ATOM 0 HH22 ARG A 23 -2.219 -5.723 -6.873 1.00 25.21 H new ATOM 382 N GLU A 24 -4.820 -0.371 -0.032 1.00 13.12 N ATOM 383 CA GLU A 24 -5.580 -0.359 1.226 1.00 24.32 C ATOM 384 C GLU A 24 -5.090 -1.533 2.100 1.00 51.13 C ATOM 385 O GLU A 24 -4.854 -1.389 3.295 1.00 12.12 O ATOM 386 CB GLU A 24 -7.112 -0.471 0.903 1.00 2.21 C ATOM 387 CG GLU A 24 -8.098 0.016 2.005 1.00 14.01 C ATOM 388 CD GLU A 24 -8.104 -0.818 3.298 1.00 70.15 C ATOM 389 OE1 GLU A 24 -8.649 -1.942 3.282 1.00 23.23 O ATOM 390 OE2 GLU A 24 -7.565 -0.355 4.334 1.00 2.10 O ATOM 0 H GLU A 24 -5.400 -0.529 -0.856 1.00 13.12 H new ATOM 0 HA GLU A 24 -5.424 0.570 1.774 1.00 24.32 H new ATOM 0 HB2 GLU A 24 -7.310 0.097 -0.006 1.00 2.21 H new ATOM 0 HB3 GLU A 24 -7.337 -1.514 0.682 1.00 2.21 H new ATOM 0 HG2 GLU A 24 -7.853 1.047 2.259 1.00 14.01 H new ATOM 0 HG3 GLU A 24 -9.106 0.021 1.591 1.00 14.01 H new ATOM 397 N LYS A 25 -4.908 -2.687 1.441 1.00 13.11 N ATOM 398 CA LYS A 25 -4.439 -3.935 2.062 1.00 55.23 C ATOM 399 C LYS A 25 -3.166 -4.440 1.367 1.00 43.45 C ATOM 400 O LYS A 25 -2.847 -4.013 0.244 1.00 33.34 O ATOM 401 CB LYS A 25 -5.548 -5.015 1.990 1.00 13.14 C ATOM 402 CG LYS A 25 -6.763 -4.726 2.887 1.00 52.04 C ATOM 403 CD LYS A 25 -7.862 -5.806 2.770 1.00 23.00 C ATOM 404 CE LYS A 25 -8.959 -5.650 3.825 1.00 14.44 C ATOM 405 NZ LYS A 25 -10.005 -6.702 3.684 1.00 24.11 N ATOM 0 H LYS A 25 -5.086 -2.781 0.441 1.00 13.11 H new ATOM 0 HA LYS A 25 -4.206 -3.734 3.108 1.00 55.23 H new ATOM 0 HB2 LYS A 25 -5.885 -5.106 0.958 1.00 13.14 H new ATOM 0 HB3 LYS A 25 -5.122 -5.978 2.272 1.00 13.14 H new ATOM 0 HG2 LYS A 25 -6.435 -4.658 3.924 1.00 52.04 H new ATOM 0 HG3 LYS A 25 -7.183 -3.756 2.621 1.00 52.04 H new ATOM 0 HD2 LYS A 25 -8.309 -5.757 1.777 1.00 23.00 H new ATOM 0 HD3 LYS A 25 -7.408 -6.792 2.867 1.00 23.00 H new ATOM 0 HE2 LYS A 25 -8.518 -5.704 4.820 1.00 14.44 H new ATOM 0 HE3 LYS A 25 -9.417 -4.665 3.733 1.00 14.44 H new ATOM 0 HZ1 LYS A 25 -10.733 -6.567 4.414 1.00 24.11 H new ATOM 0 HZ2 LYS A 25 -10.442 -6.633 2.743 1.00 24.11 H new ATOM 0 HZ3 LYS A 25 -9.571 -7.640 3.797 1.00 24.11 H new ATOM 419 N CYS A 26 -2.454 -5.350 2.061 1.00 30.13 N ATOM 420 CA CYS A 26 -1.294 -6.077 1.507 1.00 1.14 C ATOM 421 C CYS A 26 -1.730 -6.899 0.282 1.00 61.00 C ATOM 422 O CYS A 26 -2.834 -7.468 0.281 1.00 31.31 O ATOM 423 CB CYS A 26 -0.665 -7.000 2.580 1.00 32.33 C ATOM 424 SG CYS A 26 0.458 -6.163 3.740 1.00 63.50 S ATOM 0 H CYS A 26 -2.668 -5.603 3.026 1.00 30.13 H new ATOM 0 HA CYS A 26 -0.541 -5.352 1.198 1.00 1.14 H new ATOM 0 HB2 CYS A 26 -1.466 -7.472 3.148 1.00 32.33 H new ATOM 0 HB3 CYS A 26 -0.118 -7.798 2.078 1.00 32.33 H new ATOM 0 HG CYS A 26 1.566 -6.836 3.833 1.00 63.50 H new ATOM 429 N PHE A 27 -0.846 -6.982 -0.732 1.00 30.32 N ATOM 430 CA PHE A 27 -1.182 -7.570 -2.051 1.00 44.35 C ATOM 431 C PHE A 27 -1.480 -9.086 -1.968 1.00 54.35 C ATOM 432 O PHE A 27 -1.976 -9.670 -2.937 1.00 32.44 O ATOM 433 CB PHE A 27 -0.069 -7.257 -3.111 1.00 61.54 C ATOM 434 CG PHE A 27 1.187 -8.143 -3.089 1.00 34.34 C ATOM 435 CD1 PHE A 27 1.253 -9.331 -3.828 1.00 30.34 C ATOM 436 CD2 PHE A 27 2.305 -7.783 -2.343 1.00 4.34 C ATOM 437 CE1 PHE A 27 2.385 -10.127 -3.805 1.00 31.45 C ATOM 438 CE2 PHE A 27 3.432 -8.582 -2.326 1.00 53.45 C ATOM 439 CZ PHE A 27 3.473 -9.750 -3.052 1.00 73.23 C ATOM 0 H PHE A 27 0.115 -6.647 -0.664 1.00 30.32 H new ATOM 0 HA PHE A 27 -2.105 -7.094 -2.383 1.00 44.35 H new ATOM 0 HB2 PHE A 27 -0.516 -7.328 -4.102 1.00 61.54 H new ATOM 0 HB3 PHE A 27 0.245 -6.222 -2.977 1.00 61.54 H new ATOM 0 HD1 PHE A 27 0.406 -9.631 -4.426 1.00 30.34 H new ATOM 0 HD2 PHE A 27 2.292 -6.868 -1.770 1.00 4.34 H new ATOM 0 HE1 PHE A 27 2.414 -11.043 -4.377 1.00 31.45 H new ATOM 0 HE2 PHE A 27 4.288 -8.287 -1.738 1.00 53.45 H new ATOM 0 HZ PHE A 27 4.357 -10.370 -3.031 1.00 73.23 H new ATOM 449 N LYS A 28 -1.172 -9.718 -0.816 1.00 10.43 N ATOM 450 CA LYS A 28 -1.377 -11.166 -0.623 1.00 24.53 C ATOM 451 C LYS A 28 -1.779 -11.492 0.829 1.00 64.43 C ATOM 452 O LYS A 28 -2.647 -12.349 1.059 1.00 71.34 O ATOM 453 CB LYS A 28 -0.100 -11.935 -1.077 1.00 64.04 C ATOM 454 CG LYS A 28 1.233 -11.544 -0.366 1.00 12.23 C ATOM 455 CD LYS A 28 1.579 -12.451 0.846 1.00 40.30 C ATOM 456 CE LYS A 28 3.063 -12.393 1.228 1.00 63.42 C ATOM 457 NZ LYS A 28 3.387 -13.305 2.360 1.00 11.01 N ATOM 0 H LYS A 28 -0.779 -9.244 -0.003 1.00 10.43 H new ATOM 0 HA LYS A 28 -2.210 -11.496 -1.244 1.00 24.53 H new ATOM 0 HB2 LYS A 28 -0.270 -13.001 -0.923 1.00 64.04 H new ATOM 0 HB3 LYS A 28 0.027 -11.784 -2.149 1.00 64.04 H new ATOM 0 HG2 LYS A 28 2.048 -11.590 -1.088 1.00 12.23 H new ATOM 0 HG3 LYS A 28 1.165 -10.510 -0.028 1.00 12.23 H new ATOM 0 HD2 LYS A 28 0.976 -12.150 1.703 1.00 40.30 H new ATOM 0 HD3 LYS A 28 1.309 -13.481 0.612 1.00 40.30 H new ATOM 0 HE2 LYS A 28 3.670 -12.660 0.363 1.00 63.42 H new ATOM 0 HE3 LYS A 28 3.327 -11.371 1.500 1.00 63.42 H new ATOM 0 HZ1 LYS A 28 4.400 -13.233 2.584 1.00 11.01 H new ATOM 0 HZ2 LYS A 28 2.828 -13.035 3.194 1.00 11.01 H new ATOM 0 HZ3 LYS A 28 3.160 -14.284 2.093 1.00 11.01 H new ATOM 471 N CYS A 29 -1.146 -10.815 1.809 1.00 72.12 N ATOM 472 CA CYS A 29 -1.447 -11.004 3.232 1.00 13.41 C ATOM 473 C CYS A 29 -2.817 -10.388 3.599 1.00 33.34 C ATOM 474 O CYS A 29 -3.454 -10.816 4.570 1.00 1.14 O ATOM 475 CB CYS A 29 -0.300 -10.410 4.056 1.00 73.15 C ATOM 476 SG CYS A 29 -0.440 -10.665 5.855 1.00 51.41 S ATOM 0 H CYS A 29 -0.415 -10.126 1.631 1.00 72.12 H new ATOM 0 HA CYS A 29 -1.526 -12.067 3.459 1.00 13.41 H new ATOM 0 HB2 CYS A 29 0.639 -10.846 3.713 1.00 73.15 H new ATOM 0 HB3 CYS A 29 -0.245 -9.340 3.858 1.00 73.15 H new ATOM 0 HG CYS A 29 -1.694 -10.776 6.181 1.00 51.41 H new ATOM 481 N GLY A 30 -3.264 -9.388 2.798 1.00 73.35 N ATOM 482 CA GLY A 30 -4.635 -8.849 2.875 1.00 33.31 C ATOM 483 C GLY A 30 -4.954 -8.102 4.158 1.00 35.22 C ATOM 484 O GLY A 30 -6.129 -7.878 4.462 1.00 71.13 O ATOM 0 H GLY A 30 -2.685 -8.939 2.088 1.00 73.35 H new ATOM 0 HA2 GLY A 30 -4.794 -8.178 2.031 1.00 33.31 H new ATOM 0 HA3 GLY A 30 -5.341 -9.672 2.765 1.00 33.31 H new ATOM 488 N VAL A 31 -3.915 -7.715 4.908 1.00 71.31 N ATOM 489 CA VAL A 31 -4.069 -6.915 6.126 1.00 65.22 C ATOM 490 C VAL A 31 -4.245 -5.429 5.748 1.00 10.11 C ATOM 491 O VAL A 31 -3.511 -4.937 4.884 1.00 20.04 O ATOM 492 CB VAL A 31 -2.847 -7.082 7.104 1.00 63.13 C ATOM 493 CG1 VAL A 31 -1.507 -6.668 6.447 1.00 52.34 C ATOM 494 CG2 VAL A 31 -3.080 -6.325 8.439 1.00 33.01 C ATOM 0 H VAL A 31 -2.947 -7.948 4.687 1.00 71.31 H new ATOM 0 HA VAL A 31 -4.954 -7.274 6.651 1.00 65.22 H new ATOM 0 HB VAL A 31 -2.771 -8.145 7.333 1.00 63.13 H new ATOM 0 HG11 VAL A 31 -0.695 -6.801 7.162 1.00 52.34 H new ATOM 0 HG12 VAL A 31 -1.324 -7.289 5.570 1.00 52.34 H new ATOM 0 HG13 VAL A 31 -1.557 -5.622 6.146 1.00 52.34 H new ATOM 0 HG21 VAL A 31 -2.217 -6.462 9.090 1.00 33.01 H new ATOM 0 HG22 VAL A 31 -3.217 -5.263 8.236 1.00 33.01 H new ATOM 0 HG23 VAL A 31 -3.971 -6.718 8.930 1.00 33.01 H new ATOM 504 N PRO A 32 -5.247 -4.702 6.335 1.00 1.33 N ATOM 505 CA PRO A 32 -5.349 -3.243 6.153 1.00 74.43 C ATOM 506 C PRO A 32 -4.071 -2.517 6.626 1.00 31.41 C ATOM 507 O PRO A 32 -3.396 -2.950 7.577 1.00 34.42 O ATOM 508 CB PRO A 32 -6.591 -2.849 6.994 1.00 22.33 C ATOM 509 CG PRO A 32 -6.816 -4.003 7.927 1.00 73.33 C ATOM 510 CD PRO A 32 -6.371 -5.230 7.164 1.00 21.10 C ATOM 0 HA PRO A 32 -5.452 -2.957 5.106 1.00 74.43 H new ATOM 0 HB2 PRO A 32 -6.416 -1.925 7.545 1.00 22.33 H new ATOM 0 HB3 PRO A 32 -7.460 -2.681 6.358 1.00 22.33 H new ATOM 0 HG2 PRO A 32 -6.242 -3.883 8.846 1.00 73.33 H new ATOM 0 HG3 PRO A 32 -7.865 -4.078 8.213 1.00 73.33 H new ATOM 0 HD2 PRO A 32 -6.044 -6.027 7.832 1.00 21.10 H new ATOM 0 HD3 PRO A 32 -7.173 -5.639 6.549 1.00 21.10 H new ATOM 518 N LYS A 33 -3.779 -1.406 5.944 1.00 20.34 N ATOM 519 CA LYS A 33 -2.584 -0.566 6.158 1.00 10.21 C ATOM 520 C LYS A 33 -2.468 -0.067 7.623 1.00 10.30 C ATOM 521 O LYS A 33 -1.368 0.242 8.098 1.00 61.00 O ATOM 522 CB LYS A 33 -2.657 0.631 5.177 1.00 13.30 C ATOM 523 CG LYS A 33 -1.473 1.614 5.242 1.00 61.41 C ATOM 524 CD LYS A 33 -1.742 2.899 4.432 1.00 61.14 C ATOM 525 CE LYS A 33 -2.902 3.717 5.025 1.00 1.44 C ATOM 526 NZ LYS A 33 -3.331 4.827 4.136 1.00 74.01 N ATOM 0 H LYS A 33 -4.383 -1.050 5.203 1.00 20.34 H new ATOM 0 HA LYS A 33 -1.693 -1.165 5.969 1.00 10.21 H new ATOM 0 HB2 LYS A 33 -2.729 0.242 4.161 1.00 13.30 H new ATOM 0 HB3 LYS A 33 -3.576 1.183 5.372 1.00 13.30 H new ATOM 0 HG2 LYS A 33 -1.276 1.876 6.282 1.00 61.41 H new ATOM 0 HG3 LYS A 33 -0.576 1.126 4.861 1.00 61.41 H new ATOM 0 HD2 LYS A 33 -0.840 3.511 4.411 1.00 61.14 H new ATOM 0 HD3 LYS A 33 -1.973 2.636 3.400 1.00 61.14 H new ATOM 0 HE2 LYS A 33 -3.749 3.057 5.211 1.00 1.44 H new ATOM 0 HE3 LYS A 33 -2.598 4.125 5.989 1.00 1.44 H new ATOM 0 HZ1 LYS A 33 -4.114 5.346 4.582 1.00 74.01 H new ATOM 0 HZ2 LYS A 33 -2.532 5.474 3.978 1.00 74.01 H new ATOM 0 HZ3 LYS A 33 -3.647 4.439 3.224 1.00 74.01 H new ATOM 540 N SER A 34 -3.625 -0.001 8.315 1.00 53.30 N ATOM 541 CA SER A 34 -3.730 0.388 9.734 1.00 3.52 C ATOM 542 C SER A 34 -2.826 -0.488 10.625 1.00 42.33 C ATOM 543 O SER A 34 -2.106 0.021 11.491 1.00 14.20 O ATOM 544 CB SER A 34 -5.209 0.284 10.191 1.00 22.23 C ATOM 545 OG SER A 34 -5.386 0.617 11.562 1.00 32.40 O ATOM 0 H SER A 34 -4.528 -0.221 7.894 1.00 53.30 H new ATOM 0 HA SER A 34 -3.391 1.419 9.837 1.00 3.52 H new ATOM 0 HB2 SER A 34 -5.821 0.946 9.579 1.00 22.23 H new ATOM 0 HB3 SER A 34 -5.567 -0.731 10.019 1.00 22.23 H new ATOM 0 HG SER A 34 -6.334 0.537 11.798 1.00 32.40 H new ATOM 551 N GLU A 35 -2.873 -1.811 10.387 1.00 13.11 N ATOM 552 CA GLU A 35 -2.065 -2.801 11.129 1.00 50.31 C ATOM 553 C GLU A 35 -0.822 -3.148 10.273 1.00 32.32 C ATOM 554 O GLU A 35 -0.648 -4.284 9.805 1.00 64.24 O ATOM 555 CB GLU A 35 -2.933 -4.064 11.476 1.00 24.20 C ATOM 556 CG GLU A 35 -2.578 -4.777 12.808 1.00 44.25 C ATOM 557 CD GLU A 35 -1.129 -5.276 12.897 1.00 54.53 C ATOM 558 OE1 GLU A 35 -0.779 -6.240 12.175 1.00 63.44 O ATOM 559 OE2 GLU A 35 -0.323 -4.701 13.659 1.00 52.21 O ATOM 0 H GLU A 35 -3.473 -2.226 9.674 1.00 13.11 H new ATOM 0 HA GLU A 35 -1.726 -2.392 12.081 1.00 50.31 H new ATOM 0 HB2 GLU A 35 -3.980 -3.764 11.513 1.00 24.20 H new ATOM 0 HB3 GLU A 35 -2.837 -4.783 10.663 1.00 24.20 H new ATOM 0 HG2 GLU A 35 -2.764 -4.090 13.634 1.00 44.25 H new ATOM 0 HG3 GLU A 35 -3.250 -5.625 12.942 1.00 44.25 H new ATOM 566 N ALA A 36 0.009 -2.119 10.056 1.00 20.33 N ATOM 567 CA ALA A 36 1.257 -2.206 9.275 1.00 32.22 C ATOM 568 C ALA A 36 2.048 -0.904 9.442 1.00 72.23 C ATOM 569 O ALA A 36 3.275 -0.918 9.543 1.00 41.11 O ATOM 570 CB ALA A 36 0.979 -2.471 7.789 1.00 3.34 C ATOM 0 H ALA A 36 -0.168 -1.184 10.424 1.00 20.33 H new ATOM 0 HA ALA A 36 1.841 -3.046 9.651 1.00 32.22 H new ATOM 0 HB1 ALA A 36 1.923 -2.528 7.247 1.00 3.34 H new ATOM 0 HB2 ALA A 36 0.441 -3.413 7.682 1.00 3.34 H new ATOM 0 HB3 ALA A 36 0.375 -1.660 7.382 1.00 3.34 H new