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 14 LYS NZ :NH3+ 139:sc= 0.0184! (180deg=-0.129) USER MOD Set 1.2: A 29 CYS SG : rot 33:sc= -1.04 USER MOD Set 2.1: A 12 CYS SG : rot 134:sc= -2.44! USER MOD Set 2.2: A 15 CYS SG : rot -38:sc= -2.26! USER MOD Set 2.3: A 19 ASN : amide:sc= -0.662 K(o=-7.8,f=-15!) USER MOD Set 2.4: A 26 CYS SG : rot -141:sc= -2.44! USER MOD Single : A 13 ASN : amide:sc= -1.45! K(o=-1.4!,f=-0.86) USER MOD Single : A 18 GLN : amide:sc= 0.315 K(o=0.31,f=-0.19) USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= -0.0149 (180deg=-0.141) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -177:sc= -0.0663 (180deg=-0.0947) 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 4.413 4.870 -0.319 1.00 13.04 N ATOM 128 CA ASP A 9 3.715 3.661 0.142 1.00 43.14 C ATOM 129 C ASP A 9 3.969 3.363 1.629 1.00 43.25 C ATOM 130 O ASP A 9 4.747 4.051 2.309 1.00 30.10 O ATOM 131 CB ASP A 9 4.177 2.446 -0.718 1.00 51.11 C ATOM 132 CG ASP A 9 4.329 2.770 -2.221 1.00 1.53 C ATOM 133 OD1 ASP A 9 3.425 3.387 -2.808 1.00 64.10 O ATOM 134 OD2 ASP A 9 5.372 2.447 -2.806 1.00 30.32 O ATOM 0 HA ASP A 9 2.645 3.834 0.026 1.00 43.14 H new ATOM 0 HB2 ASP A 9 5.131 2.083 -0.335 1.00 51.11 H new ATOM 0 HB3 ASP A 9 3.458 1.635 -0.601 1.00 51.11 H new ATOM 139 N TRP A 10 3.290 2.327 2.114 1.00 2.43 N ATOM 140 CA TRP A 10 3.478 1.787 3.464 1.00 2.24 C ATOM 141 C TRP A 10 4.174 0.423 3.375 1.00 2.12 C ATOM 142 O TRP A 10 4.132 -0.255 2.334 1.00 53.43 O ATOM 143 CB TRP A 10 2.121 1.686 4.200 1.00 3.54 C ATOM 144 CG TRP A 10 1.037 0.958 3.434 1.00 44.45 C ATOM 145 CD1 TRP A 10 0.156 1.497 2.530 1.00 4.34 C ATOM 146 CD2 TRP A 10 0.725 -0.436 3.513 1.00 71.22 C ATOM 147 NE1 TRP A 10 -0.700 0.527 2.084 1.00 4.53 N ATOM 148 CE2 TRP A 10 -0.369 -0.668 2.665 1.00 61.34 C ATOM 149 CE3 TRP A 10 1.258 -1.508 4.227 1.00 64.21 C ATOM 150 CZ2 TRP A 10 -0.940 -1.921 2.528 1.00 2.45 C ATOM 151 CZ3 TRP A 10 0.695 -2.755 4.083 1.00 1.45 C ATOM 152 CH2 TRP A 10 -0.397 -2.953 3.235 1.00 34.24 C ATOM 0 H TRP A 10 2.582 1.829 1.574 1.00 2.43 H new ATOM 0 HA TRP A 10 4.111 2.460 4.042 1.00 2.24 H new ATOM 0 HB2 TRP A 10 2.277 1.179 5.152 1.00 3.54 H new ATOM 0 HB3 TRP A 10 1.771 2.693 4.428 1.00 3.54 H new ATOM 0 HD1 TRP A 10 0.141 2.531 2.218 1.00 4.34 H new ATOM 0 HE1 TRP A 10 -1.464 0.671 1.423 1.00 4.53 H new ATOM 0 HE3 TRP A 10 2.102 -1.362 4.885 1.00 64.21 H new ATOM 0 HZ2 TRP A 10 -1.790 -2.077 1.881 1.00 2.45 H new ATOM 0 HZ3 TRP A 10 1.102 -3.591 4.632 1.00 1.45 H new ATOM 0 HH2 TRP A 10 -0.819 -3.942 3.137 1.00 34.24 H new ATOM 163 N LEU A 11 4.800 0.042 4.484 1.00 22.41 N ATOM 164 CA LEU A 11 5.543 -1.215 4.634 1.00 33.12 C ATOM 165 C LEU A 11 4.750 -2.083 5.629 1.00 51.51 C ATOM 166 O LEU A 11 4.266 -1.568 6.633 1.00 5.55 O ATOM 167 CB LEU A 11 6.994 -0.874 5.137 1.00 51.05 C ATOM 168 CG LEU A 11 8.154 -1.884 4.819 1.00 44.14 C ATOM 169 CD1 LEU A 11 8.066 -3.177 5.648 1.00 3.24 C ATOM 170 CD2 LEU A 11 8.223 -2.183 3.305 1.00 63.53 C ATOM 0 H LEU A 11 4.808 0.612 5.330 1.00 22.41 H new ATOM 0 HA LEU A 11 5.650 -1.766 3.700 1.00 33.12 H new ATOM 0 HB2 LEU A 11 7.272 0.093 4.717 1.00 51.05 H new ATOM 0 HB3 LEU A 11 6.949 -0.751 6.219 1.00 51.05 H new ATOM 0 HG LEU A 11 9.085 -1.400 5.115 1.00 44.14 H new ATOM 0 HD11 LEU A 11 8.894 -3.835 5.384 1.00 3.24 H new ATOM 0 HD12 LEU A 11 8.120 -2.933 6.709 1.00 3.24 H new ATOM 0 HD13 LEU A 11 7.122 -3.680 5.439 1.00 3.24 H new ATOM 0 HD21 LEU A 11 9.034 -2.885 3.109 1.00 63.53 H new ATOM 0 HD22 LEU A 11 7.279 -2.618 2.977 1.00 63.53 H new ATOM 0 HD23 LEU A 11 8.405 -1.257 2.759 1.00 63.53 H new ATOM 182 N CYS A 12 4.589 -3.381 5.339 1.00 33.43 N ATOM 183 CA CYS A 12 3.823 -4.293 6.207 1.00 74.14 C ATOM 184 C CYS A 12 4.642 -4.700 7.454 1.00 14.24 C ATOM 185 O CYS A 12 5.835 -4.400 7.564 1.00 43.02 O ATOM 186 CB CYS A 12 3.393 -5.547 5.414 1.00 31.42 C ATOM 187 SG CYS A 12 2.542 -6.798 6.417 1.00 22.45 S ATOM 0 H CYS A 12 4.979 -3.826 4.508 1.00 33.43 H new ATOM 0 HA CYS A 12 2.932 -3.766 6.549 1.00 74.14 H new ATOM 0 HB2 CYS A 12 2.737 -5.242 4.599 1.00 31.42 H new ATOM 0 HB3 CYS A 12 4.276 -5.998 4.961 1.00 31.42 H new ATOM 0 HG CYS A 12 1.486 -7.217 5.785 1.00 22.45 H new ATOM 192 N ASN A 13 3.972 -5.381 8.395 1.00 74.02 N ATOM 193 CA ASN A 13 4.591 -5.951 9.610 1.00 73.55 C ATOM 194 C ASN A 13 4.437 -7.488 9.597 1.00 12.51 C ATOM 195 O ASN A 13 5.279 -8.205 10.149 1.00 13.43 O ATOM 196 CB ASN A 13 3.952 -5.334 10.885 1.00 0.44 C ATOM 197 CG ASN A 13 2.440 -5.545 10.959 1.00 73.13 C ATOM 198 OD1 ASN A 13 1.948 -6.486 11.574 1.00 71.51 O ATOM 199 ND2 ASN A 13 1.702 -4.690 10.285 1.00 4.54 N ATOM 0 H ASN A 13 2.969 -5.556 8.336 1.00 74.02 H new ATOM 0 HA ASN A 13 5.654 -5.708 9.621 1.00 73.55 H new ATOM 0 HB2 ASN A 13 4.418 -5.774 11.767 1.00 0.44 H new ATOM 0 HB3 ASN A 13 4.166 -4.265 10.911 1.00 0.44 H new ATOM 0 HD21 ASN A 13 0.688 -4.798 10.263 1.00 4.54 H new ATOM 0 HD22 ASN A 13 2.144 -3.919 9.785 1.00 4.54 H new ATOM 206 N LYS A 14 3.344 -7.980 8.960 1.00 1.04 N ATOM 207 CA LYS A 14 3.080 -9.424 8.821 1.00 2.41 C ATOM 208 C LYS A 14 4.021 -10.039 7.758 1.00 54.22 C ATOM 209 O LYS A 14 4.864 -10.887 8.092 1.00 74.51 O ATOM 210 CB LYS A 14 1.590 -9.698 8.464 1.00 1.11 C ATOM 211 CG LYS A 14 0.553 -9.108 9.454 1.00 11.12 C ATOM 212 CD LYS A 14 -0.797 -9.888 9.530 1.00 33.13 C ATOM 213 CE LYS A 14 -1.514 -10.095 8.174 1.00 74.12 C ATOM 214 NZ LYS A 14 -1.065 -11.311 7.446 1.00 1.22 N ATOM 0 H LYS A 14 2.631 -7.388 8.534 1.00 1.04 H new ATOM 0 HA LYS A 14 3.279 -9.898 9.782 1.00 2.41 H new ATOM 0 HB2 LYS A 14 1.391 -9.294 7.471 1.00 1.11 H new ATOM 0 HB3 LYS A 14 1.440 -10.776 8.405 1.00 1.11 H new ATOM 0 HG2 LYS A 14 0.997 -9.080 10.449 1.00 11.12 H new ATOM 0 HG3 LYS A 14 0.345 -8.077 9.169 1.00 11.12 H new ATOM 0 HD2 LYS A 14 -0.610 -10.864 9.977 1.00 33.13 H new ATOM 0 HD3 LYS A 14 -1.470 -9.354 10.201 1.00 33.13 H new ATOM 0 HE2 LYS A 14 -2.588 -10.160 8.346 1.00 74.12 H new ATOM 0 HE3 LYS A 14 -1.344 -9.221 7.545 1.00 74.12 H new ATOM 0 HZ1 LYS A 14 -1.887 -11.785 7.021 1.00 1.22 H new ATOM 0 HZ2 LYS A 14 -0.396 -11.040 6.697 1.00 1.22 H new ATOM 0 HZ3 LYS A 14 -0.597 -11.960 8.110 1.00 1.22 H new ATOM 228 N CYS A 15 3.877 -9.620 6.469 1.00 40.12 N ATOM 229 CA CYS A 15 4.791 -10.048 5.405 1.00 11.22 C ATOM 230 C CYS A 15 6.053 -9.176 5.370 1.00 23.05 C ATOM 231 O CYS A 15 7.172 -9.683 5.190 1.00 5.34 O ATOM 232 CB CYS A 15 4.070 -9.997 4.060 1.00 31.53 C ATOM 233 SG CYS A 15 3.315 -8.396 3.668 1.00 11.24 S ATOM 0 H CYS A 15 3.137 -8.991 6.157 1.00 40.12 H new ATOM 0 HA CYS A 15 5.104 -11.072 5.609 1.00 11.22 H new ATOM 0 HB2 CYS A 15 4.779 -10.252 3.273 1.00 31.53 H new ATOM 0 HB3 CYS A 15 3.294 -10.762 4.050 1.00 31.53 H new ATOM 0 HG CYS A 15 2.805 -7.881 4.747 1.00 11.24 H new ATOM 238 N GLY A 16 5.849 -7.864 5.548 1.00 52.13 N ATOM 239 CA GLY A 16 6.922 -6.877 5.474 1.00 54.12 C ATOM 240 C GLY A 16 7.203 -6.410 4.045 1.00 63.34 C ATOM 241 O GLY A 16 8.351 -6.088 3.712 1.00 74.01 O ATOM 0 H GLY A 16 4.933 -7.462 5.747 1.00 52.13 H new ATOM 0 HA2 GLY A 16 6.659 -6.015 6.087 1.00 54.12 H new ATOM 0 HA3 GLY A 16 7.831 -7.304 5.897 1.00 54.12 H new ATOM 245 N VAL A 17 6.155 -6.386 3.192 1.00 4.23 N ATOM 246 CA VAL A 17 6.276 -5.959 1.772 1.00 42.23 C ATOM 247 C VAL A 17 5.945 -4.464 1.602 1.00 23.21 C ATOM 248 O VAL A 17 5.203 -3.878 2.402 1.00 34.14 O ATOM 249 CB VAL A 17 5.352 -6.803 0.803 1.00 24.42 C ATOM 250 CG1 VAL A 17 5.640 -8.307 0.933 1.00 44.33 C ATOM 251 CG2 VAL A 17 3.848 -6.504 1.022 1.00 2.41 C ATOM 0 H VAL A 17 5.209 -6.658 3.460 1.00 4.23 H new ATOM 0 HA VAL A 17 7.316 -6.136 1.498 1.00 42.23 H new ATOM 0 HB VAL A 17 5.595 -6.497 -0.215 1.00 24.42 H new ATOM 0 HG11 VAL A 17 4.991 -8.862 0.256 1.00 44.33 H new ATOM 0 HG12 VAL A 17 6.682 -8.501 0.677 1.00 44.33 H new ATOM 0 HG13 VAL A 17 5.452 -8.626 1.958 1.00 44.33 H new ATOM 0 HG21 VAL A 17 3.254 -7.106 0.335 1.00 2.41 H new ATOM 0 HG22 VAL A 17 3.574 -6.748 2.048 1.00 2.41 H new ATOM 0 HG23 VAL A 17 3.656 -5.447 0.837 1.00 2.41 H new ATOM 261 N GLN A 18 6.525 -3.860 0.556 1.00 11.34 N ATOM 262 CA GLN A 18 6.139 -2.531 0.069 1.00 31.24 C ATOM 263 C GLN A 18 5.008 -2.713 -0.960 1.00 33.12 C ATOM 264 O GLN A 18 5.214 -3.322 -2.020 1.00 41.54 O ATOM 265 CB GLN A 18 7.350 -1.807 -0.584 1.00 2.21 C ATOM 266 CG GLN A 18 7.036 -0.429 -1.201 1.00 71.42 C ATOM 267 CD GLN A 18 8.192 0.137 -2.030 1.00 10.21 C ATOM 268 OE1 GLN A 18 9.365 -0.124 -1.745 1.00 43.14 O ATOM 269 NE2 GLN A 18 7.883 0.904 -3.068 1.00 34.12 N ATOM 0 H GLN A 18 7.282 -4.285 0.020 1.00 11.34 H new ATOM 0 HA GLN A 18 5.800 -1.916 0.902 1.00 31.24 H new ATOM 0 HB2 GLN A 18 8.127 -1.681 0.170 1.00 2.21 H new ATOM 0 HB3 GLN A 18 7.761 -2.450 -1.362 1.00 2.21 H new ATOM 0 HG2 GLN A 18 6.152 -0.514 -1.833 1.00 71.42 H new ATOM 0 HG3 GLN A 18 6.792 0.272 -0.403 1.00 71.42 H new ATOM 0 HE21 GLN A 18 6.906 1.104 -3.281 1.00 34.12 H new ATOM 0 HE22 GLN A 18 8.623 1.293 -3.652 1.00 34.12 H new ATOM 278 N ASN A 19 3.809 -2.225 -0.615 1.00 11.34 N ATOM 279 CA ASN A 19 2.653 -2.189 -1.540 1.00 11.23 C ATOM 280 C ASN A 19 2.715 -0.912 -2.389 1.00 73.10 C ATOM 281 O ASN A 19 3.749 -0.253 -2.420 1.00 31.32 O ATOM 282 CB ASN A 19 1.334 -2.304 -0.740 1.00 70.53 C ATOM 283 CG ASN A 19 1.164 -3.701 -0.143 1.00 22.34 C ATOM 284 OD1 ASN A 19 0.638 -4.598 -0.804 1.00 62.44 O ATOM 285 ND2 ASN A 19 1.639 -3.910 1.076 1.00 55.43 N ATOM 0 H ASN A 19 3.607 -1.843 0.309 1.00 11.34 H new ATOM 0 HA ASN A 19 2.690 -3.039 -2.222 1.00 11.23 H new ATOM 0 HB2 ASN A 19 1.325 -1.562 0.058 1.00 70.53 H new ATOM 0 HB3 ASN A 19 0.490 -2.080 -1.393 1.00 70.53 H new ATOM 0 HD21 ASN A 19 1.575 -4.837 1.496 1.00 55.43 H new ATOM 0 HD22 ASN A 19 2.068 -3.144 1.594 1.00 55.43 H new ATOM 292 N PHE A 20 1.629 -0.578 -3.109 1.00 62.42 N ATOM 293 CA PHE A 20 1.616 0.584 -4.024 1.00 52.14 C ATOM 294 C PHE A 20 0.769 1.744 -3.444 1.00 73.23 C ATOM 295 O PHE A 20 0.187 2.522 -4.194 1.00 41.43 O ATOM 296 CB PHE A 20 1.111 0.137 -5.427 1.00 11.52 C ATOM 297 CG PHE A 20 1.344 1.183 -6.532 1.00 10.34 C ATOM 298 CD1 PHE A 20 2.636 1.639 -6.808 1.00 71.12 C ATOM 299 CD2 PHE A 20 0.283 1.732 -7.257 1.00 65.45 C ATOM 300 CE1 PHE A 20 2.860 2.601 -7.781 1.00 33.53 C ATOM 301 CE2 PHE A 20 0.510 2.694 -8.226 1.00 30.22 C ATOM 302 CZ PHE A 20 1.799 3.126 -8.488 1.00 24.54 C ATOM 0 H PHE A 20 0.749 -1.093 -3.077 1.00 62.42 H new ATOM 0 HA PHE A 20 2.631 0.965 -4.132 1.00 52.14 H new ATOM 0 HB2 PHE A 20 1.612 -0.790 -5.705 1.00 11.52 H new ATOM 0 HB3 PHE A 20 0.045 -0.083 -5.366 1.00 11.52 H new ATOM 0 HD1 PHE A 20 3.472 1.236 -6.255 1.00 71.12 H new ATOM 0 HD2 PHE A 20 -0.726 1.402 -7.059 1.00 65.45 H new ATOM 0 HE1 PHE A 20 3.865 2.939 -7.985 1.00 33.53 H new ATOM 0 HE2 PHE A 20 -0.320 3.108 -8.779 1.00 30.22 H new ATOM 0 HZ PHE A 20 1.974 3.875 -9.247 1.00 24.54 H new ATOM 312 N LYS A 21 0.828 1.908 -2.100 1.00 63.54 N ATOM 313 CA LYS A 21 0.003 2.865 -1.302 1.00 52.33 C ATOM 314 C LYS A 21 -1.529 2.705 -1.511 1.00 22.51 C ATOM 315 O LYS A 21 -2.275 2.435 -0.560 1.00 75.54 O ATOM 316 CB LYS A 21 0.461 4.325 -1.575 1.00 51.10 C ATOM 317 CG LYS A 21 0.065 5.329 -0.484 1.00 21.13 C ATOM 318 CD LYS A 21 0.518 6.767 -0.815 1.00 63.30 C ATOM 319 CE LYS A 21 0.096 7.784 0.257 1.00 0.21 C ATOM 320 NZ LYS A 21 -1.383 7.816 0.458 1.00 22.43 N ATOM 0 H LYS A 21 1.467 1.366 -1.519 1.00 63.54 H new ATOM 0 HA LYS A 21 0.175 2.622 -0.254 1.00 52.33 H new ATOM 0 HB2 LYS A 21 1.545 4.338 -1.687 1.00 51.10 H new ATOM 0 HB3 LYS A 21 0.039 4.654 -2.525 1.00 51.10 H new ATOM 0 HG2 LYS A 21 -1.017 5.313 -0.355 1.00 21.13 H new ATOM 0 HG3 LYS A 21 0.504 5.022 0.465 1.00 21.13 H new ATOM 0 HD2 LYS A 21 1.603 6.786 -0.921 1.00 63.30 H new ATOM 0 HD3 LYS A 21 0.098 7.063 -1.776 1.00 63.30 H new ATOM 0 HE2 LYS A 21 0.583 7.537 1.200 1.00 0.21 H new ATOM 0 HE3 LYS A 21 0.443 8.777 -0.031 1.00 0.21 H new ATOM 0 HZ1 LYS A 21 -1.634 8.626 1.060 1.00 22.43 H new ATOM 0 HZ2 LYS A 21 -1.857 7.909 -0.463 1.00 22.43 H new ATOM 0 HZ3 LYS A 21 -1.690 6.935 0.918 1.00 22.43 H new ATOM 334 N ARG A 22 -1.965 2.920 -2.764 1.00 75.45 N ATOM 335 CA ARG A 22 -3.327 2.658 -3.275 1.00 40.10 C ATOM 336 C ARG A 22 -3.885 1.290 -2.814 1.00 65.10 C ATOM 337 O ARG A 22 -5.098 1.130 -2.664 1.00 11.54 O ATOM 338 CB ARG A 22 -3.309 2.696 -4.826 1.00 62.22 C ATOM 339 CG ARG A 22 -2.684 3.967 -5.452 1.00 62.31 C ATOM 340 CD ARG A 22 -3.435 5.247 -5.069 1.00 3.42 C ATOM 341 NE ARG A 22 -4.847 5.248 -5.494 1.00 45.13 N ATOM 342 CZ ARG A 22 -5.602 6.343 -5.660 1.00 44.45 C ATOM 343 NH1 ARG A 22 -5.112 7.571 -5.446 1.00 0.41 N ATOM 344 NH2 ARG A 22 -6.860 6.224 -6.051 1.00 34.22 N ATOM 0 H ARG A 22 -1.350 3.299 -3.484 1.00 75.45 H new ATOM 0 HA ARG A 22 -3.978 3.433 -2.870 1.00 40.10 H new ATOM 0 HB2 ARG A 22 -2.761 1.826 -5.188 1.00 62.22 H new ATOM 0 HB3 ARG A 22 -4.333 2.600 -5.187 1.00 62.22 H new ATOM 0 HG2 ARG A 22 -1.645 4.051 -5.133 1.00 62.31 H new ATOM 0 HG3 ARG A 22 -2.677 3.866 -6.537 1.00 62.31 H new ATOM 0 HD2 ARG A 22 -3.389 5.377 -3.988 1.00 3.42 H new ATOM 0 HD3 ARG A 22 -2.929 6.103 -5.515 1.00 3.42 H new ATOM 0 HE ARG A 22 -5.284 4.344 -5.676 1.00 45.13 H new ATOM 0 HH11 ARG A 22 -4.143 7.689 -5.150 1.00 0.41 H new ATOM 0 HH12 ARG A 22 -5.708 8.388 -5.580 1.00 0.41 H new ATOM 0 HH21 ARG A 22 -7.254 5.300 -6.226 1.00 34.22 H new ATOM 0 HH22 ARG A 22 -7.436 7.056 -6.178 1.00 34.22 H new ATOM 358 N ARG A 23 -2.982 0.306 -2.647 1.00 30.44 N ATOM 359 CA ARG A 23 -3.308 -0.966 -1.990 1.00 72.02 C ATOM 360 C ARG A 23 -3.554 -0.691 -0.500 1.00 24.33 C ATOM 361 O ARG A 23 -2.594 -0.438 0.227 1.00 62.42 O ATOM 362 CB ARG A 23 -2.156 -1.979 -2.149 1.00 22.30 C ATOM 363 CG ARG A 23 -1.703 -2.196 -3.596 1.00 75.42 C ATOM 364 CD ARG A 23 -0.740 -3.371 -3.730 1.00 43.23 C ATOM 365 NE ARG A 23 -0.193 -3.485 -5.091 1.00 50.42 N ATOM 366 CZ ARG A 23 0.922 -4.162 -5.433 1.00 43.44 C ATOM 367 NH1 ARG A 23 1.640 -4.805 -4.511 1.00 61.43 N ATOM 368 NH2 ARG A 23 1.314 -4.192 -6.700 1.00 13.14 N ATOM 0 H ARG A 23 -2.014 0.372 -2.962 1.00 30.44 H new ATOM 0 HA ARG A 23 -4.198 -1.394 -2.452 1.00 72.02 H new ATOM 0 HB2 ARG A 23 -1.304 -1.638 -1.561 1.00 22.30 H new ATOM 0 HB3 ARG A 23 -2.469 -2.936 -1.731 1.00 22.30 H new ATOM 0 HG2 ARG A 23 -2.576 -2.370 -4.225 1.00 75.42 H new ATOM 0 HG3 ARG A 23 -1.221 -1.290 -3.963 1.00 75.42 H new ATOM 0 HD2 ARG A 23 0.078 -3.252 -3.020 1.00 43.23 H new ATOM 0 HD3 ARG A 23 -1.257 -4.294 -3.469 1.00 43.23 H new ATOM 0 HE ARG A 23 -0.700 -3.012 -5.839 1.00 50.42 H new ATOM 0 HH11 ARG A 23 1.348 -4.788 -3.534 1.00 61.43 H new ATOM 0 HH12 ARG A 23 2.481 -5.313 -4.783 1.00 61.43 H new ATOM 0 HH21 ARG A 23 0.772 -3.704 -7.413 1.00 13.14 H new ATOM 0 HH22 ARG A 23 2.157 -4.703 -6.961 1.00 13.14 H new ATOM 382 N GLU A 24 -4.827 -0.678 -0.078 1.00 63.02 N ATOM 383 CA GLU A 24 -5.201 -0.429 1.335 1.00 30.21 C ATOM 384 C GLU A 24 -4.669 -1.586 2.207 1.00 42.01 C ATOM 385 O GLU A 24 -4.082 -1.371 3.268 1.00 64.50 O ATOM 386 CB GLU A 24 -6.757 -0.266 1.452 1.00 25.14 C ATOM 387 CG GLU A 24 -7.298 0.379 2.765 1.00 42.34 C ATOM 388 CD GLU A 24 -7.189 -0.511 4.019 1.00 71.20 C ATOM 389 OE1 GLU A 24 -7.871 -1.559 4.074 1.00 15.11 O ATOM 390 OE2 GLU A 24 -6.442 -0.164 4.957 1.00 54.20 O ATOM 0 H GLU A 24 -5.624 -0.837 -0.694 1.00 63.02 H new ATOM 0 HA GLU A 24 -4.751 0.498 1.692 1.00 30.21 H new ATOM 0 HB2 GLU A 24 -7.100 0.336 0.611 1.00 25.14 H new ATOM 0 HB3 GLU A 24 -7.211 -1.251 1.345 1.00 25.14 H new ATOM 0 HG2 GLU A 24 -6.755 1.306 2.947 1.00 42.34 H new ATOM 0 HG3 GLU A 24 -8.344 0.646 2.617 1.00 42.34 H new ATOM 397 N LYS A 25 -4.894 -2.810 1.717 1.00 1.13 N ATOM 398 CA LYS A 25 -4.338 -4.037 2.298 1.00 72.35 C ATOM 399 C LYS A 25 -3.111 -4.497 1.502 1.00 13.44 C ATOM 400 O LYS A 25 -2.883 -4.040 0.372 1.00 2.34 O ATOM 401 CB LYS A 25 -5.393 -5.166 2.291 1.00 20.35 C ATOM 402 CG LYS A 25 -6.680 -4.867 3.081 1.00 30.02 C ATOM 403 CD LYS A 25 -7.732 -5.988 2.929 1.00 1.14 C ATOM 404 CE LYS A 25 -8.140 -6.230 1.462 1.00 71.32 C ATOM 405 NZ LYS A 25 -9.132 -7.328 1.330 1.00 1.32 N ATOM 0 H LYS A 25 -5.475 -2.978 0.895 1.00 1.13 H new ATOM 0 HA LYS A 25 -4.046 -3.820 3.325 1.00 72.35 H new ATOM 0 HB2 LYS A 25 -5.663 -5.383 1.257 1.00 20.35 H new ATOM 0 HB3 LYS A 25 -4.938 -6.069 2.698 1.00 20.35 H new ATOM 0 HG2 LYS A 25 -6.436 -4.741 4.136 1.00 30.02 H new ATOM 0 HG3 LYS A 25 -7.104 -3.924 2.737 1.00 30.02 H new ATOM 0 HD2 LYS A 25 -7.334 -6.912 3.348 1.00 1.14 H new ATOM 0 HD3 LYS A 25 -8.618 -5.730 3.510 1.00 1.14 H new ATOM 0 HE2 LYS A 25 -8.558 -5.313 1.047 1.00 71.32 H new ATOM 0 HE3 LYS A 25 -7.254 -6.471 0.875 1.00 71.32 H new ATOM 0 HZ1 LYS A 25 -9.377 -7.456 0.327 1.00 1.32 H new ATOM 0 HZ2 LYS A 25 -8.725 -8.210 1.702 1.00 1.32 H new ATOM 0 HZ3 LYS A 25 -9.989 -7.088 1.868 1.00 1.32 H new ATOM 419 N CYS A 26 -2.331 -5.420 2.105 1.00 4.15 N ATOM 420 CA CYS A 26 -1.246 -6.130 1.406 1.00 44.15 C ATOM 421 C CYS A 26 -1.830 -6.962 0.254 1.00 43.44 C ATOM 422 O CYS A 26 -2.889 -7.585 0.411 1.00 33.11 O ATOM 423 CB CYS A 26 -0.435 -7.027 2.370 1.00 1.43 C ATOM 424 SG CYS A 26 0.836 -6.140 3.308 1.00 25.44 S ATOM 0 H CYS A 26 -2.437 -5.690 3.083 1.00 4.15 H new ATOM 0 HA CYS A 26 -0.558 -5.387 1.002 1.00 44.15 H new ATOM 0 HB2 CYS A 26 -1.121 -7.505 3.069 1.00 1.43 H new ATOM 0 HB3 CYS A 26 0.040 -7.823 1.796 1.00 1.43 H new ATOM 0 HG CYS A 26 1.902 -6.878 3.400 1.00 25.44 H new ATOM 429 N PHE A 27 -1.110 -6.981 -0.878 1.00 21.22 N ATOM 430 CA PHE A 27 -1.566 -7.620 -2.129 1.00 52.54 C ATOM 431 C PHE A 27 -1.676 -9.149 -2.001 1.00 15.03 C ATOM 432 O PHE A 27 -2.352 -9.794 -2.810 1.00 4.12 O ATOM 433 CB PHE A 27 -0.630 -7.229 -3.311 1.00 62.33 C ATOM 434 CG PHE A 27 0.793 -7.814 -3.286 1.00 64.42 C ATOM 435 CD1 PHE A 27 1.761 -7.309 -2.414 1.00 54.44 C ATOM 436 CD2 PHE A 27 1.162 -8.848 -4.149 1.00 4.53 C ATOM 437 CE1 PHE A 27 3.047 -7.813 -2.412 1.00 0.04 C ATOM 438 CE2 PHE A 27 2.450 -9.348 -4.149 1.00 53.33 C ATOM 439 CZ PHE A 27 3.390 -8.834 -3.276 1.00 44.42 C ATOM 0 H PHE A 27 -0.188 -6.551 -0.955 1.00 21.22 H new ATOM 0 HA PHE A 27 -2.570 -7.248 -2.334 1.00 52.54 H new ATOM 0 HB2 PHE A 27 -1.109 -7.537 -4.241 1.00 62.33 H new ATOM 0 HB3 PHE A 27 -0.551 -6.142 -3.338 1.00 62.33 H new ATOM 0 HD1 PHE A 27 1.500 -6.513 -1.732 1.00 54.44 H new ATOM 0 HD2 PHE A 27 0.430 -9.263 -4.826 1.00 4.53 H new ATOM 0 HE1 PHE A 27 3.784 -7.408 -1.735 1.00 0.04 H new ATOM 0 HE2 PHE A 27 2.722 -10.140 -4.831 1.00 53.33 H new ATOM 0 HZ PHE A 27 4.394 -9.231 -3.270 1.00 44.42 H new ATOM 449 N LYS A 28 -1.019 -9.726 -0.975 1.00 43.32 N ATOM 450 CA LYS A 28 -0.981 -11.182 -0.785 1.00 74.13 C ATOM 451 C LYS A 28 -1.185 -11.576 0.689 1.00 53.41 C ATOM 452 O LYS A 28 -1.805 -12.606 0.970 1.00 13.21 O ATOM 453 CB LYS A 28 0.344 -11.741 -1.389 1.00 72.24 C ATOM 454 CG LYS A 28 1.670 -11.156 -0.821 1.00 21.22 C ATOM 455 CD LYS A 28 2.227 -11.950 0.393 1.00 13.14 C ATOM 456 CE LYS A 28 3.644 -11.534 0.788 1.00 73.55 C ATOM 457 NZ LYS A 28 4.212 -12.407 1.858 1.00 60.31 N ATOM 0 H LYS A 28 -0.508 -9.201 -0.266 1.00 43.32 H new ATOM 0 HA LYS A 28 -1.816 -11.637 -1.318 1.00 74.13 H new ATOM 0 HB2 LYS A 28 0.357 -12.821 -1.241 1.00 72.24 H new ATOM 0 HB3 LYS A 28 0.328 -11.567 -2.465 1.00 72.24 H new ATOM 0 HG2 LYS A 28 2.420 -11.143 -1.612 1.00 21.22 H new ATOM 0 HG3 LYS A 28 1.503 -10.121 -0.523 1.00 21.22 H new ATOM 0 HD2 LYS A 28 1.563 -11.809 1.246 1.00 13.14 H new ATOM 0 HD3 LYS A 28 2.221 -13.014 0.156 1.00 13.14 H new ATOM 0 HE2 LYS A 28 4.289 -11.572 -0.090 1.00 73.55 H new ATOM 0 HE3 LYS A 28 3.634 -10.500 1.133 1.00 73.55 H new ATOM 0 HZ1 LYS A 28 5.153 -12.057 2.129 1.00 60.31 H new ATOM 0 HZ2 LYS A 28 3.585 -12.392 2.688 1.00 60.31 H new ATOM 0 HZ3 LYS A 28 4.294 -13.381 1.504 1.00 60.31 H new ATOM 471 N CYS A 29 -0.648 -10.772 1.629 1.00 14.10 N ATOM 472 CA CYS A 29 -0.722 -11.066 3.064 1.00 63.22 C ATOM 473 C CYS A 29 -2.049 -10.569 3.690 1.00 75.43 C ATOM 474 O CYS A 29 -2.489 -11.086 4.724 1.00 10.11 O ATOM 475 CB CYS A 29 0.497 -10.421 3.717 1.00 51.20 C ATOM 476 SG CYS A 29 0.793 -10.903 5.439 1.00 24.53 S ATOM 0 H CYS A 29 -0.155 -9.906 1.411 1.00 14.10 H new ATOM 0 HA CYS A 29 -0.714 -12.143 3.231 1.00 63.22 H new ATOM 0 HB2 CYS A 29 1.380 -10.672 3.129 1.00 51.20 H new ATOM 0 HB3 CYS A 29 0.382 -9.338 3.674 1.00 51.20 H new ATOM 0 HG CYS A 29 0.414 -12.134 5.616 1.00 24.53 H new ATOM 481 N GLY A 30 -2.663 -9.553 3.049 1.00 32.11 N ATOM 482 CA GLY A 30 -4.017 -9.093 3.387 1.00 31.15 C ATOM 483 C GLY A 30 -4.151 -8.327 4.707 1.00 5.42 C ATOM 484 O GLY A 30 -5.221 -8.374 5.332 1.00 2.04 O ATOM 0 H GLY A 30 -2.232 -9.033 2.285 1.00 32.11 H new ATOM 0 HA2 GLY A 30 -4.375 -8.454 2.580 1.00 31.15 H new ATOM 0 HA3 GLY A 30 -4.676 -9.960 3.423 1.00 31.15 H new ATOM 488 N VAL A 31 -3.083 -7.628 5.150 1.00 31.45 N ATOM 489 CA VAL A 31 -3.162 -6.741 6.338 1.00 13.24 C ATOM 490 C VAL A 31 -3.626 -5.326 5.912 1.00 15.33 C ATOM 491 O VAL A 31 -3.043 -4.759 4.987 1.00 54.21 O ATOM 492 CB VAL A 31 -1.797 -6.648 7.135 1.00 1.33 C ATOM 493 CG1 VAL A 31 -0.657 -6.020 6.305 1.00 32.21 C ATOM 494 CG2 VAL A 31 -1.975 -5.907 8.482 1.00 50.14 C ATOM 0 H VAL A 31 -2.163 -7.658 4.710 1.00 31.45 H new ATOM 0 HA VAL A 31 -3.891 -7.185 7.015 1.00 13.24 H new ATOM 0 HB VAL A 31 -1.501 -7.675 7.347 1.00 1.33 H new ATOM 0 HG11 VAL A 31 0.252 -5.983 6.905 1.00 32.21 H new ATOM 0 HG12 VAL A 31 -0.480 -6.623 5.415 1.00 32.21 H new ATOM 0 HG13 VAL A 31 -0.937 -5.009 6.009 1.00 32.21 H new ATOM 0 HG21 VAL A 31 -1.018 -5.862 9.002 1.00 50.14 H new ATOM 0 HG22 VAL A 31 -2.335 -4.895 8.296 1.00 50.14 H new ATOM 0 HG23 VAL A 31 -2.698 -6.441 9.098 1.00 50.14 H new ATOM 504 N PRO A 32 -4.703 -4.744 6.538 1.00 21.11 N ATOM 505 CA PRO A 32 -5.088 -3.329 6.289 1.00 33.15 C ATOM 506 C PRO A 32 -3.991 -2.350 6.761 1.00 1.33 C ATOM 507 O PRO A 32 -3.256 -2.646 7.714 1.00 3.21 O ATOM 508 CB PRO A 32 -6.404 -3.160 7.099 1.00 31.32 C ATOM 509 CG PRO A 32 -6.349 -4.233 8.147 1.00 75.15 C ATOM 510 CD PRO A 32 -5.641 -5.404 7.496 1.00 31.01 C ATOM 0 HA PRO A 32 -5.219 -3.107 5.230 1.00 33.15 H new ATOM 0 HB2 PRO A 32 -6.467 -2.170 7.550 1.00 31.32 H new ATOM 0 HB3 PRO A 32 -7.280 -3.275 6.460 1.00 31.32 H new ATOM 0 HG2 PRO A 32 -5.810 -3.891 9.030 1.00 75.15 H new ATOM 0 HG3 PRO A 32 -7.350 -4.513 8.474 1.00 75.15 H new ATOM 0 HD2 PRO A 32 -5.108 -6.010 8.228 1.00 31.01 H new ATOM 0 HD3 PRO A 32 -6.341 -6.064 6.984 1.00 31.01 H new ATOM 518 N LYS A 33 -3.902 -1.196 6.084 1.00 72.43 N ATOM 519 CA LYS A 33 -2.894 -0.153 6.369 1.00 52.44 C ATOM 520 C LYS A 33 -2.979 0.359 7.824 1.00 2.13 C ATOM 521 O LYS A 33 -1.955 0.706 8.431 1.00 2.21 O ATOM 522 CB LYS A 33 -3.031 1.038 5.395 1.00 25.21 C ATOM 523 CG LYS A 33 -1.866 2.048 5.495 1.00 10.22 C ATOM 524 CD LYS A 33 -2.126 3.364 4.744 1.00 61.50 C ATOM 525 CE LYS A 33 -3.196 4.230 5.423 1.00 41.03 C ATOM 526 NZ LYS A 33 -3.403 5.512 4.702 1.00 75.21 N ATOM 0 H LYS A 33 -4.530 -0.954 5.317 1.00 72.43 H new ATOM 0 HA LYS A 33 -1.920 -0.621 6.229 1.00 52.44 H new ATOM 0 HB2 LYS A 33 -3.087 0.659 4.375 1.00 25.21 H new ATOM 0 HB3 LYS A 33 -3.969 1.556 5.595 1.00 25.21 H new ATOM 0 HG2 LYS A 33 -1.678 2.270 6.545 1.00 10.22 H new ATOM 0 HG3 LYS A 33 -0.961 1.586 5.100 1.00 10.22 H new ATOM 0 HD2 LYS A 33 -1.196 3.929 4.676 1.00 61.50 H new ATOM 0 HD3 LYS A 33 -2.439 3.140 3.724 1.00 61.50 H new ATOM 0 HE2 LYS A 33 -4.136 3.680 5.465 1.00 41.03 H new ATOM 0 HE3 LYS A 33 -2.900 4.435 6.452 1.00 41.03 H new ATOM 0 HZ1 LYS A 33 -4.133 6.071 5.189 1.00 75.21 H new ATOM 0 HZ2 LYS A 33 -2.512 6.048 4.683 1.00 75.21 H new ATOM 0 HZ3 LYS A 33 -3.710 5.317 3.728 1.00 75.21 H new ATOM 540 N SER A 34 -4.207 0.388 8.382 1.00 43.51 N ATOM 541 CA SER A 34 -4.448 0.798 9.782 1.00 32.24 C ATOM 542 C SER A 34 -3.723 -0.138 10.768 1.00 32.20 C ATOM 543 O SER A 34 -3.284 0.280 11.845 1.00 75.54 O ATOM 544 CB SER A 34 -5.961 0.795 10.071 1.00 35.31 C ATOM 545 OG SER A 34 -6.259 1.318 11.357 1.00 1.40 O ATOM 0 H SER A 34 -5.055 0.129 7.878 1.00 43.51 H new ATOM 0 HA SER A 34 -4.052 1.805 9.917 1.00 32.24 H new ATOM 0 HB2 SER A 34 -6.476 1.384 9.312 1.00 35.31 H new ATOM 0 HB3 SER A 34 -6.342 -0.224 9.997 1.00 35.31 H new ATOM 0 HG SER A 34 -7.228 1.300 11.501 1.00 1.40 H new ATOM 551 N GLU A 35 -3.602 -1.412 10.365 1.00 50.41 N ATOM 552 CA GLU A 35 -2.942 -2.471 11.147 1.00 4.01 C ATOM 553 C GLU A 35 -1.568 -2.838 10.535 1.00 34.04 C ATOM 554 O GLU A 35 -0.943 -3.827 10.926 1.00 63.35 O ATOM 555 CB GLU A 35 -3.891 -3.692 11.222 1.00 51.24 C ATOM 556 CG GLU A 35 -5.202 -3.411 11.978 1.00 13.55 C ATOM 557 CD GLU A 35 -6.126 -4.632 12.089 1.00 55.22 C ATOM 558 OE1 GLU A 35 -5.750 -5.607 12.777 1.00 51.35 O ATOM 559 OE2 GLU A 35 -7.218 -4.635 11.479 1.00 51.32 O ATOM 0 H GLU A 35 -3.966 -1.742 9.471 1.00 50.41 H new ATOM 0 HA GLU A 35 -2.742 -2.118 12.159 1.00 4.01 H new ATOM 0 HB2 GLU A 35 -4.129 -4.019 10.210 1.00 51.24 H new ATOM 0 HB3 GLU A 35 -3.370 -4.516 11.709 1.00 51.24 H new ATOM 0 HG2 GLU A 35 -4.964 -3.055 12.980 1.00 13.55 H new ATOM 0 HG3 GLU A 35 -5.737 -2.607 11.473 1.00 13.55 H new ATOM 566 N ALA A 36 -1.107 -2.017 9.579 1.00 51.53 N ATOM 567 CA ALA A 36 0.212 -2.172 8.929 1.00 1.21 C ATOM 568 C ALA A 36 1.259 -1.266 9.585 1.00 24.12 C ATOM 569 O ALA A 36 0.978 -0.604 10.597 1.00 20.44 O ATOM 570 CB ALA A 36 0.115 -1.848 7.441 1.00 61.10 C ATOM 0 H ALA A 36 -1.639 -1.220 9.230 1.00 51.53 H new ATOM 0 HA ALA A 36 0.523 -3.209 9.052 1.00 1.21 H new ATOM 0 HB1 ALA A 36 1.095 -1.967 6.978 1.00 61.10 H new ATOM 0 HB2 ALA A 36 -0.595 -2.525 6.967 1.00 61.10 H new ATOM 0 HB3 ALA A 36 -0.224 -0.820 7.314 1.00 61.10 H new