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 124:sc= -2.66! USER MOD Set 1.2: A 15 CYS SG : rot -38:sc= -4.52! USER MOD Set 1.3: A 19 ASN : amide:sc= -0.459 K(o=-13,f=-14) USER MOD Set 1.4: A 26 CYS SG : rot 16:sc= -5.14! USER MOD Single : A 13 ASN : amide:sc= -2.27 K(o=-2.3,f=-11!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.8 K(o=-1.8,f=-0.67) USER MOD Single : A 21 LYS NZ :NH3+ -136:sc= -0.639 (180deg=-2.78!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -166:sc= -1.32 (180deg=-1.92!) USER MOD Single : A 29 CYS SG : rot 160:sc= -4.95! USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0769) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 4.678 4.329 -0.447 1.00 62.21 N ATOM 128 CA ASP A 9 4.694 2.870 -0.267 1.00 4.41 C ATOM 129 C ASP A 9 4.730 2.555 1.231 1.00 53.25 C ATOM 130 O ASP A 9 5.043 3.428 2.054 1.00 30.01 O ATOM 131 CB ASP A 9 5.925 2.239 -0.958 1.00 51.33 C ATOM 132 CG ASP A 9 5.940 2.445 -2.479 1.00 40.43 C ATOM 133 OD1 ASP A 9 5.293 1.673 -3.213 1.00 51.11 O ATOM 134 OD2 ASP A 9 6.588 3.398 -2.958 1.00 20.04 O ATOM 0 HA ASP A 9 3.796 2.450 -0.721 1.00 4.41 H new ATOM 0 HB2 ASP A 9 6.832 2.668 -0.531 1.00 51.33 H new ATOM 0 HB3 ASP A 9 5.946 1.171 -0.743 1.00 51.33 H new ATOM 139 N TRP A 10 4.405 1.305 1.577 1.00 34.51 N ATOM 140 CA TRP A 10 4.500 0.785 2.956 1.00 70.21 C ATOM 141 C TRP A 10 5.027 -0.654 2.916 1.00 12.40 C ATOM 142 O TRP A 10 4.814 -1.376 1.935 1.00 44.14 O ATOM 143 CB TRP A 10 3.132 0.847 3.697 1.00 72.22 C ATOM 144 CG TRP A 10 1.989 0.104 3.025 1.00 52.24 C ATOM 145 CD1 TRP A 10 1.330 0.486 1.903 1.00 24.21 C ATOM 146 CD2 TRP A 10 1.374 -1.135 3.433 1.00 44.00 C ATOM 147 NE1 TRP A 10 0.327 -0.393 1.600 1.00 33.32 N ATOM 148 CE2 TRP A 10 0.338 -1.404 2.516 1.00 12.43 C ATOM 149 CE3 TRP A 10 1.596 -2.039 4.475 1.00 61.31 C ATOM 150 CZ2 TRP A 10 -0.478 -2.522 2.618 1.00 20.11 C ATOM 151 CZ3 TRP A 10 0.788 -3.157 4.572 1.00 4.53 C ATOM 152 CH2 TRP A 10 -0.238 -3.388 3.648 1.00 53.24 C ATOM 0 H TRP A 10 4.065 0.616 0.906 1.00 34.51 H new ATOM 0 HA TRP A 10 5.191 1.416 3.514 1.00 70.21 H new ATOM 0 HB2 TRP A 10 3.264 0.444 4.701 1.00 72.22 H new ATOM 0 HB3 TRP A 10 2.846 1.893 3.809 1.00 72.22 H new ATOM 0 HD1 TRP A 10 1.566 1.367 1.325 1.00 24.21 H new ATOM 0 HE1 TRP A 10 -0.322 -0.307 0.818 1.00 33.32 H new ATOM 0 HE3 TRP A 10 2.385 -1.868 5.192 1.00 61.31 H new ATOM 0 HZ2 TRP A 10 -1.273 -2.701 1.910 1.00 20.11 H new ATOM 0 HZ3 TRP A 10 0.951 -3.863 5.373 1.00 4.53 H new ATOM 0 HH2 TRP A 10 -0.853 -4.270 3.751 1.00 53.24 H new ATOM 163 N LEU A 11 5.754 -1.031 3.967 1.00 0.23 N ATOM 164 CA LEU A 11 6.233 -2.390 4.179 1.00 4.55 C ATOM 165 C LEU A 11 5.264 -3.091 5.128 1.00 40.14 C ATOM 166 O LEU A 11 4.900 -2.529 6.171 1.00 15.44 O ATOM 167 CB LEU A 11 7.678 -2.369 4.767 1.00 30.51 C ATOM 168 CG LEU A 11 8.834 -2.058 3.762 1.00 72.04 C ATOM 169 CD1 LEU A 11 8.861 -3.082 2.618 1.00 55.24 C ATOM 170 CD2 LEU A 11 8.776 -0.609 3.218 1.00 53.53 C ATOM 0 H LEU A 11 6.030 -0.386 4.707 1.00 0.23 H new ATOM 0 HA LEU A 11 6.274 -2.930 3.233 1.00 4.55 H new ATOM 0 HB2 LEU A 11 7.711 -1.628 5.565 1.00 30.51 H new ATOM 0 HB3 LEU A 11 7.875 -3.339 5.224 1.00 30.51 H new ATOM 0 HG LEU A 11 9.767 -2.144 4.319 1.00 72.04 H new ATOM 0 HD11 LEU A 11 9.675 -2.842 1.934 1.00 55.24 H new ATOM 0 HD12 LEU A 11 9.014 -4.081 3.027 1.00 55.24 H new ATOM 0 HD13 LEU A 11 7.914 -3.051 2.080 1.00 55.24 H new ATOM 0 HD21 LEU A 11 9.602 -0.447 2.525 1.00 53.53 H new ATOM 0 HD22 LEU A 11 7.830 -0.453 2.699 1.00 53.53 H new ATOM 0 HD23 LEU A 11 8.855 0.094 4.047 1.00 53.53 H new ATOM 182 N CYS A 12 4.821 -4.292 4.742 1.00 1.11 N ATOM 183 CA CYS A 12 3.918 -5.111 5.557 1.00 45.35 C ATOM 184 C CYS A 12 4.543 -5.481 6.917 1.00 4.03 C ATOM 185 O CYS A 12 5.762 -5.613 7.029 1.00 75.44 O ATOM 186 CB CYS A 12 3.559 -6.404 4.825 1.00 4.54 C ATOM 187 SG CYS A 12 2.630 -7.552 5.869 1.00 32.22 S ATOM 0 H CYS A 12 5.079 -4.724 3.855 1.00 1.11 H new ATOM 0 HA CYS A 12 3.024 -4.512 5.730 1.00 45.35 H new ATOM 0 HB2 CYS A 12 2.971 -6.165 3.939 1.00 4.54 H new ATOM 0 HB3 CYS A 12 4.472 -6.889 4.480 1.00 4.54 H new ATOM 0 HG CYS A 12 1.510 -7.861 5.285 1.00 32.22 H new ATOM 192 N ASN A 13 3.684 -5.683 7.932 1.00 12.34 N ATOM 193 CA ASN A 13 4.115 -6.120 9.279 1.00 23.11 C ATOM 194 C ASN A 13 4.102 -7.665 9.379 1.00 22.53 C ATOM 195 O ASN A 13 4.887 -8.245 10.134 1.00 34.55 O ATOM 196 CB ASN A 13 3.250 -5.440 10.400 1.00 25.33 C ATOM 197 CG ASN A 13 1.742 -5.722 10.346 1.00 24.30 C ATOM 198 OD1 ASN A 13 1.303 -6.793 9.959 1.00 43.34 O ATOM 199 ND2 ASN A 13 0.932 -4.755 10.754 1.00 11.55 N ATOM 0 H ASN A 13 2.676 -5.550 7.846 1.00 12.34 H new ATOM 0 HA ASN A 13 5.143 -5.794 9.438 1.00 23.11 H new ATOM 0 HB2 ASN A 13 3.626 -5.765 11.370 1.00 25.33 H new ATOM 0 HB3 ASN A 13 3.401 -4.362 10.345 1.00 25.33 H new ATOM 0 HD21 ASN A 13 -0.078 -4.899 10.748 1.00 11.55 H new ATOM 0 HD22 ASN A 13 1.319 -3.867 11.074 1.00 11.55 H new ATOM 206 N LYS A 14 3.198 -8.315 8.605 1.00 73.31 N ATOM 207 CA LYS A 14 3.067 -9.787 8.560 1.00 40.53 C ATOM 208 C LYS A 14 4.031 -10.406 7.520 1.00 24.23 C ATOM 209 O LYS A 14 5.040 -11.004 7.918 1.00 12.04 O ATOM 210 CB LYS A 14 1.601 -10.241 8.279 1.00 1.24 C ATOM 211 CG LYS A 14 0.573 -9.861 9.374 1.00 62.11 C ATOM 212 CD LYS A 14 -0.757 -10.661 9.282 1.00 4.51 C ATOM 213 CE LYS A 14 -1.451 -10.539 7.915 1.00 3.31 C ATOM 214 NZ LYS A 14 -2.702 -11.341 7.833 1.00 70.34 N ATOM 0 H LYS A 14 2.540 -7.830 7.995 1.00 73.31 H new ATOM 0 HA LYS A 14 3.341 -10.154 9.549 1.00 40.53 H new ATOM 0 HB2 LYS A 14 1.278 -9.807 7.333 1.00 1.24 H new ATOM 0 HB3 LYS A 14 1.590 -11.324 8.153 1.00 1.24 H new ATOM 0 HG2 LYS A 14 1.020 -10.027 10.354 1.00 62.11 H new ATOM 0 HG3 LYS A 14 0.353 -8.796 9.300 1.00 62.11 H new ATOM 0 HD2 LYS A 14 -0.554 -11.712 9.486 1.00 4.51 H new ATOM 0 HD3 LYS A 14 -1.437 -10.311 10.059 1.00 4.51 H new ATOM 0 HE2 LYS A 14 -1.682 -9.492 7.722 1.00 3.31 H new ATOM 0 HE3 LYS A 14 -0.764 -10.863 7.133 1.00 3.31 H new ATOM 0 HZ1 LYS A 14 -3.129 -11.223 6.892 1.00 70.34 H new ATOM 0 HZ2 LYS A 14 -2.481 -12.345 7.990 1.00 70.34 H new ATOM 0 HZ3 LYS A 14 -3.371 -11.016 8.560 1.00 70.34 H new ATOM 228 N CYS A 15 3.736 -10.264 6.190 1.00 14.24 N ATOM 229 CA CYS A 15 4.550 -10.899 5.131 1.00 71.51 C ATOM 230 C CYS A 15 5.873 -10.139 4.922 1.00 73.22 C ATOM 231 O CYS A 15 6.880 -10.724 4.502 1.00 55.34 O ATOM 232 CB CYS A 15 3.738 -10.966 3.830 1.00 14.54 C ATOM 233 SG CYS A 15 3.149 -9.356 3.239 1.00 55.32 S ATOM 0 H CYS A 15 2.947 -9.720 5.840 1.00 14.24 H new ATOM 0 HA CYS A 15 4.804 -11.913 5.439 1.00 71.51 H new ATOM 0 HB2 CYS A 15 4.353 -11.423 3.054 1.00 14.54 H new ATOM 0 HB3 CYS A 15 2.880 -11.620 3.983 1.00 14.54 H new ATOM 0 HG CYS A 15 2.798 -8.623 4.254 1.00 55.32 H new ATOM 238 N GLY A 16 5.856 -8.838 5.246 1.00 64.22 N ATOM 239 CA GLY A 16 7.040 -7.981 5.177 1.00 10.33 C ATOM 240 C GLY A 16 7.364 -7.488 3.772 1.00 2.50 C ATOM 241 O GLY A 16 8.462 -6.962 3.542 1.00 31.34 O ATOM 0 H GLY A 16 5.017 -8.353 5.564 1.00 64.22 H new ATOM 0 HA2 GLY A 16 6.892 -7.120 5.828 1.00 10.33 H new ATOM 0 HA3 GLY A 16 7.897 -8.531 5.565 1.00 10.33 H new ATOM 245 N VAL A 17 6.410 -7.638 2.834 1.00 42.01 N ATOM 246 CA VAL A 17 6.628 -7.297 1.409 1.00 71.30 C ATOM 247 C VAL A 17 6.501 -5.781 1.173 1.00 3.33 C ATOM 248 O VAL A 17 5.988 -5.045 2.021 1.00 3.41 O ATOM 249 CB VAL A 17 5.650 -8.085 0.460 1.00 54.23 C ATOM 250 CG1 VAL A 17 5.794 -9.602 0.669 1.00 33.32 C ATOM 251 CG2 VAL A 17 4.191 -7.642 0.657 1.00 42.04 C ATOM 0 H VAL A 17 5.476 -7.994 3.035 1.00 42.01 H new ATOM 0 HA VAL A 17 7.646 -7.601 1.163 1.00 71.30 H new ATOM 0 HB VAL A 17 5.928 -7.851 -0.568 1.00 54.23 H new ATOM 0 HG11 VAL A 17 5.109 -10.128 0.003 1.00 33.32 H new ATOM 0 HG12 VAL A 17 6.818 -9.904 0.448 1.00 33.32 H new ATOM 0 HG13 VAL A 17 5.557 -9.851 1.703 1.00 33.32 H new ATOM 0 HG21 VAL A 17 3.545 -8.208 -0.015 1.00 42.04 H new ATOM 0 HG22 VAL A 17 3.891 -7.826 1.689 1.00 42.04 H new ATOM 0 HG23 VAL A 17 4.101 -6.578 0.437 1.00 42.04 H new ATOM 261 N GLN A 18 6.993 -5.333 0.009 1.00 64.23 N ATOM 262 CA GLN A 18 6.948 -3.927 -0.402 1.00 42.11 C ATOM 263 C GLN A 18 5.619 -3.683 -1.148 1.00 52.33 C ATOM 264 O GLN A 18 5.465 -4.079 -2.308 1.00 25.51 O ATOM 265 CB GLN A 18 8.210 -3.601 -1.274 1.00 73.10 C ATOM 266 CG GLN A 18 8.524 -2.098 -1.515 1.00 34.41 C ATOM 267 CD GLN A 18 7.544 -1.394 -2.466 1.00 3.22 C ATOM 268 OE1 GLN A 18 7.722 -1.391 -3.678 1.00 72.44 O ATOM 269 NE2 GLN A 18 6.513 -0.781 -1.921 1.00 61.12 N ATOM 0 H GLN A 18 7.436 -5.943 -0.678 1.00 64.23 H new ATOM 0 HA GLN A 18 6.977 -3.256 0.456 1.00 42.11 H new ATOM 0 HB2 GLN A 18 9.078 -4.058 -0.800 1.00 73.10 H new ATOM 0 HB3 GLN A 18 8.087 -4.082 -2.244 1.00 73.10 H new ATOM 0 HG2 GLN A 18 8.518 -1.579 -0.556 1.00 34.41 H new ATOM 0 HG3 GLN A 18 9.532 -2.009 -1.920 1.00 34.41 H new ATOM 0 HE21 GLN A 18 6.386 -0.798 -0.909 1.00 61.12 H new ATOM 0 HE22 GLN A 18 5.841 -0.290 -2.511 1.00 61.12 H new ATOM 278 N ASN A 19 4.661 -3.060 -0.448 1.00 13.01 N ATOM 279 CA ASN A 19 3.326 -2.735 -0.988 1.00 62.34 C ATOM 280 C ASN A 19 3.282 -1.264 -1.418 1.00 45.31 C ATOM 281 O ASN A 19 3.988 -0.424 -0.861 1.00 23.55 O ATOM 282 CB ASN A 19 2.218 -2.969 0.078 1.00 14.44 C ATOM 283 CG ASN A 19 2.467 -4.184 0.971 1.00 20.23 C ATOM 284 OD1 ASN A 19 3.167 -4.096 1.980 1.00 52.15 O ATOM 285 ND2 ASN A 19 1.889 -5.313 0.620 1.00 53.33 N ATOM 0 H ASN A 19 4.789 -2.763 0.519 1.00 13.01 H new ATOM 0 HA ASN A 19 3.145 -3.388 -1.842 1.00 62.34 H new ATOM 0 HB2 ASN A 19 2.136 -2.081 0.704 1.00 14.44 H new ATOM 0 HB3 ASN A 19 1.260 -3.092 -0.428 1.00 14.44 H new ATOM 0 HD21 ASN A 19 2.015 -6.149 1.190 1.00 53.33 H new ATOM 0 HD22 ASN A 19 1.315 -5.352 -0.222 1.00 53.33 H new ATOM 292 N PHE A 20 2.438 -0.972 -2.406 1.00 5.21 N ATOM 293 CA PHE A 20 2.136 0.397 -2.850 1.00 13.42 C ATOM 294 C PHE A 20 1.042 0.961 -1.914 1.00 33.04 C ATOM 295 O PHE A 20 0.100 0.242 -1.565 1.00 33.52 O ATOM 296 CB PHE A 20 1.695 0.324 -4.343 1.00 11.01 C ATOM 297 CG PHE A 20 1.556 1.638 -5.110 1.00 74.40 C ATOM 298 CD1 PHE A 20 2.314 2.766 -4.789 1.00 3.04 C ATOM 299 CD2 PHE A 20 0.685 1.719 -6.201 1.00 64.25 C ATOM 300 CE1 PHE A 20 2.191 3.932 -5.521 1.00 41.41 C ATOM 301 CE2 PHE A 20 0.570 2.884 -6.934 1.00 31.41 C ATOM 302 CZ PHE A 20 1.324 3.988 -6.598 1.00 32.12 C ATOM 0 H PHE A 20 1.935 -1.687 -2.931 1.00 5.21 H new ATOM 0 HA PHE A 20 2.994 1.067 -2.795 1.00 13.42 H new ATOM 0 HB2 PHE A 20 2.414 -0.300 -4.874 1.00 11.01 H new ATOM 0 HB3 PHE A 20 0.735 -0.191 -4.384 1.00 11.01 H new ATOM 0 HD1 PHE A 20 3.004 2.727 -3.959 1.00 3.04 H new ATOM 0 HD2 PHE A 20 0.093 0.858 -6.475 1.00 64.25 H new ATOM 0 HE1 PHE A 20 2.773 4.801 -5.252 1.00 41.41 H new ATOM 0 HE2 PHE A 20 -0.111 2.930 -7.771 1.00 31.41 H new ATOM 0 HZ PHE A 20 1.238 4.897 -7.175 1.00 32.12 H new ATOM 312 N LYS A 21 1.172 2.229 -1.474 1.00 53.43 N ATOM 313 CA LYS A 21 0.314 2.777 -0.393 1.00 3.41 C ATOM 314 C LYS A 21 -1.103 3.148 -0.864 1.00 63.42 C ATOM 315 O LYS A 21 -1.925 3.611 -0.066 1.00 41.23 O ATOM 316 CB LYS A 21 1.021 3.964 0.318 1.00 21.12 C ATOM 317 CG LYS A 21 0.714 4.071 1.823 1.00 40.21 C ATOM 318 CD LYS A 21 1.431 5.229 2.557 1.00 3.53 C ATOM 319 CE LYS A 21 0.876 6.624 2.200 1.00 64.23 C ATOM 320 NZ LYS A 21 1.237 7.082 0.830 1.00 64.14 N ATOM 0 H LYS A 21 1.855 2.891 -1.844 1.00 53.43 H new ATOM 0 HA LYS A 21 0.173 1.976 0.333 1.00 3.41 H new ATOM 0 HB2 LYS A 21 2.098 3.863 0.185 1.00 21.12 H new ATOM 0 HB3 LYS A 21 0.725 4.893 -0.169 1.00 21.12 H new ATOM 0 HG2 LYS A 21 -0.362 4.191 1.951 1.00 40.21 H new ATOM 0 HG3 LYS A 21 0.990 3.132 2.302 1.00 40.21 H new ATOM 0 HD2 LYS A 21 1.343 5.076 3.633 1.00 3.53 H new ATOM 0 HD3 LYS A 21 2.494 5.198 2.317 1.00 3.53 H new ATOM 0 HE2 LYS A 21 -0.210 6.607 2.293 1.00 64.23 H new ATOM 0 HE3 LYS A 21 1.247 7.349 2.925 1.00 64.23 H new ATOM 0 HZ1 LYS A 21 1.535 8.078 0.864 1.00 64.14 H new ATOM 0 HZ2 LYS A 21 2.017 6.500 0.464 1.00 64.14 H new ATOM 0 HZ3 LYS A 21 0.412 6.989 0.204 1.00 64.14 H new ATOM 334 N ARG A 22 -1.399 2.908 -2.150 1.00 4.42 N ATOM 335 CA ARG A 22 -2.766 3.045 -2.687 1.00 3.41 C ATOM 336 C ARG A 22 -3.578 1.757 -2.405 1.00 73.41 C ATOM 337 O ARG A 22 -4.785 1.702 -2.669 1.00 51.25 O ATOM 338 CB ARG A 22 -2.727 3.359 -4.207 1.00 15.10 C ATOM 339 CG ARG A 22 -1.694 4.430 -4.645 1.00 52.50 C ATOM 340 CD ARG A 22 -1.742 5.730 -3.830 1.00 32.42 C ATOM 341 NE ARG A 22 -2.993 6.485 -3.969 1.00 14.31 N ATOM 342 CZ ARG A 22 -3.176 7.743 -3.524 1.00 70.14 C ATOM 343 NH1 ARG A 22 -2.188 8.396 -2.903 1.00 21.14 N ATOM 344 NH2 ARG A 22 -4.348 8.341 -3.699 1.00 41.13 N ATOM 0 H ARG A 22 -0.709 2.617 -2.842 1.00 4.42 H new ATOM 0 HA ARG A 22 -3.259 3.879 -2.187 1.00 3.41 H new ATOM 0 HB2 ARG A 22 -2.516 2.435 -4.745 1.00 15.10 H new ATOM 0 HB3 ARG A 22 -3.719 3.689 -4.517 1.00 15.10 H new ATOM 0 HG2 ARG A 22 -0.693 4.005 -4.568 1.00 52.50 H new ATOM 0 HG3 ARG A 22 -1.859 4.668 -5.696 1.00 52.50 H new ATOM 0 HD2 ARG A 22 -1.591 5.491 -2.777 1.00 32.42 H new ATOM 0 HD3 ARG A 22 -0.911 6.367 -4.135 1.00 32.42 H new ATOM 0 HE ARG A 22 -3.776 6.026 -4.434 1.00 14.31 H new ATOM 0 HH11 ARG A 22 -1.286 7.942 -2.763 1.00 21.14 H new ATOM 0 HH12 ARG A 22 -2.337 9.348 -2.570 1.00 21.14 H new ATOM 0 HH21 ARG A 22 -5.107 7.848 -4.169 1.00 41.13 H new ATOM 0 HH22 ARG A 22 -4.490 9.294 -3.363 1.00 41.13 H new ATOM 358 N ARG A 23 -2.882 0.714 -1.898 1.00 32.54 N ATOM 359 CA ARG A 23 -3.512 -0.529 -1.430 1.00 35.41 C ATOM 360 C ARG A 23 -4.030 -0.338 0.006 1.00 0.45 C ATOM 361 O ARG A 23 -3.308 0.173 0.873 1.00 31.21 O ATOM 362 CB ARG A 23 -2.531 -1.745 -1.499 1.00 54.35 C ATOM 363 CG ARG A 23 -2.324 -2.339 -2.915 1.00 70.52 C ATOM 364 CD ARG A 23 -1.438 -1.469 -3.827 1.00 51.30 C ATOM 365 NE ARG A 23 -1.586 -1.803 -5.254 1.00 62.45 N ATOM 366 CZ ARG A 23 -1.036 -2.862 -5.881 1.00 41.04 C ATOM 367 NH1 ARG A 23 -0.268 -3.741 -5.230 1.00 3.30 N ATOM 368 NH2 ARG A 23 -1.247 -3.010 -7.176 1.00 52.41 N ATOM 0 H ARG A 23 -1.866 0.717 -1.804 1.00 32.54 H new ATOM 0 HA ARG A 23 -4.348 -0.752 -2.093 1.00 35.41 H new ATOM 0 HB2 ARG A 23 -1.563 -1.434 -1.107 1.00 54.35 H new ATOM 0 HB3 ARG A 23 -2.904 -2.531 -0.842 1.00 54.35 H new ATOM 0 HG2 ARG A 23 -1.875 -3.328 -2.823 1.00 70.52 H new ATOM 0 HG3 ARG A 23 -3.296 -2.474 -3.389 1.00 70.52 H new ATOM 0 HD2 ARG A 23 -1.690 -0.419 -3.676 1.00 51.30 H new ATOM 0 HD3 ARG A 23 -0.395 -1.591 -3.536 1.00 51.30 H new ATOM 0 HE ARG A 23 -2.157 -1.175 -5.820 1.00 62.45 H new ATOM 0 HH11 ARG A 23 -0.086 -3.619 -4.234 1.00 3.30 H new ATOM 0 HH12 ARG A 23 0.136 -4.534 -5.729 1.00 3.30 H new ATOM 0 HH21 ARG A 23 -1.816 -2.331 -7.681 1.00 52.41 H new ATOM 0 HH22 ARG A 23 -0.841 -3.804 -7.671 1.00 52.41 H new ATOM 382 N GLU A 24 -5.284 -0.752 0.228 1.00 30.21 N ATOM 383 CA GLU A 24 -5.948 -0.696 1.544 1.00 43.43 C ATOM 384 C GLU A 24 -5.358 -1.776 2.467 1.00 0.12 C ATOM 385 O GLU A 24 -5.201 -1.589 3.678 1.00 42.41 O ATOM 386 CB GLU A 24 -7.476 -0.924 1.359 1.00 41.04 C ATOM 387 CG GLU A 24 -8.124 -0.159 0.176 1.00 40.44 C ATOM 388 CD GLU A 24 -7.892 1.363 0.208 1.00 55.44 C ATOM 389 OE1 GLU A 24 -8.642 2.075 0.909 1.00 32.52 O ATOM 390 OE2 GLU A 24 -6.969 1.862 -0.469 1.00 11.54 O ATOM 0 H GLU A 24 -5.876 -1.140 -0.507 1.00 30.21 H new ATOM 0 HA GLU A 24 -5.784 0.282 1.997 1.00 43.43 H new ATOM 0 HB2 GLU A 24 -7.653 -1.991 1.220 1.00 41.04 H new ATOM 0 HB3 GLU A 24 -7.984 -0.634 2.279 1.00 41.04 H new ATOM 0 HG2 GLU A 24 -7.729 -0.556 -0.759 1.00 40.44 H new ATOM 0 HG3 GLU A 24 -9.197 -0.352 0.177 1.00 40.44 H new ATOM 397 N LYS A 25 -5.062 -2.921 1.853 1.00 3.34 N ATOM 398 CA LYS A 25 -4.408 -4.063 2.496 1.00 44.32 C ATOM 399 C LYS A 25 -3.291 -4.569 1.598 1.00 3.12 C ATOM 400 O LYS A 25 -3.215 -4.180 0.423 1.00 55.20 O ATOM 401 CB LYS A 25 -5.426 -5.205 2.760 1.00 12.24 C ATOM 402 CG LYS A 25 -6.461 -4.901 3.853 1.00 1.40 C ATOM 403 CD LYS A 25 -7.414 -6.089 4.097 1.00 52.35 C ATOM 404 CE LYS A 25 -8.328 -5.842 5.291 1.00 51.11 C ATOM 405 NZ LYS A 25 -9.295 -6.948 5.513 1.00 34.01 N ATOM 0 H LYS A 25 -5.275 -3.085 0.869 1.00 3.34 H new ATOM 0 HA LYS A 25 -3.999 -3.741 3.454 1.00 44.32 H new ATOM 0 HB2 LYS A 25 -5.952 -5.426 1.831 1.00 12.24 H new ATOM 0 HB3 LYS A 25 -4.878 -6.105 3.038 1.00 12.24 H new ATOM 0 HG2 LYS A 25 -5.945 -4.654 4.781 1.00 1.40 H new ATOM 0 HG3 LYS A 25 -7.042 -4.024 3.568 1.00 1.40 H new ATOM 0 HD2 LYS A 25 -8.018 -6.260 3.206 1.00 52.35 H new ATOM 0 HD3 LYS A 25 -6.831 -6.994 4.266 1.00 52.35 H new ATOM 0 HE2 LYS A 25 -7.721 -5.711 6.187 1.00 51.11 H new ATOM 0 HE3 LYS A 25 -8.875 -4.912 5.138 1.00 51.11 H new ATOM 0 HZ1 LYS A 25 -9.891 -6.728 6.336 1.00 34.01 H new ATOM 0 HZ2 LYS A 25 -9.895 -7.059 4.671 1.00 34.01 H new ATOM 0 HZ3 LYS A 25 -8.777 -7.833 5.687 1.00 34.01 H new ATOM 419 N CYS A 26 -2.428 -5.444 2.149 1.00 30.55 N ATOM 420 CA CYS A 26 -1.383 -6.124 1.368 1.00 35.42 C ATOM 421 C CYS A 26 -1.984 -6.838 0.152 1.00 62.42 C ATOM 422 O CYS A 26 -3.020 -7.510 0.261 1.00 64.42 O ATOM 423 CB CYS A 26 -0.606 -7.137 2.233 1.00 62.42 C ATOM 424 SG CYS A 26 0.710 -6.397 3.215 1.00 20.21 S ATOM 0 H CYS A 26 -2.437 -5.696 3.137 1.00 30.55 H new ATOM 0 HA CYS A 26 -0.689 -5.358 1.022 1.00 35.42 H new ATOM 0 HB2 CYS A 26 -1.305 -7.642 2.900 1.00 62.42 H new ATOM 0 HB3 CYS A 26 -0.177 -7.901 1.584 1.00 62.42 H new ATOM 0 HG CYS A 26 0.547 -5.108 3.257 1.00 20.21 H new ATOM 429 N PHE A 27 -1.287 -6.718 -0.983 1.00 63.11 N ATOM 430 CA PHE A 27 -1.725 -7.255 -2.284 1.00 11.12 C ATOM 431 C PHE A 27 -1.707 -8.802 -2.334 1.00 73.04 C ATOM 432 O PHE A 27 -2.062 -9.392 -3.357 1.00 44.41 O ATOM 433 CB PHE A 27 -0.850 -6.653 -3.420 1.00 12.24 C ATOM 434 CG PHE A 27 0.657 -6.925 -3.302 1.00 5.45 C ATOM 435 CD1 PHE A 27 1.484 -6.052 -2.601 1.00 31.14 C ATOM 436 CD2 PHE A 27 1.246 -8.030 -3.920 1.00 32.10 C ATOM 437 CE1 PHE A 27 2.840 -6.283 -2.501 1.00 35.21 C ATOM 438 CE2 PHE A 27 2.603 -8.261 -3.813 1.00 45.21 C ATOM 439 CZ PHE A 27 3.400 -7.383 -3.115 1.00 13.34 C ATOM 0 H PHE A 27 -0.388 -6.238 -1.028 1.00 63.11 H new ATOM 0 HA PHE A 27 -2.764 -6.959 -2.427 1.00 11.12 H new ATOM 0 HB2 PHE A 27 -1.200 -7.048 -4.374 1.00 12.24 H new ATOM 0 HB3 PHE A 27 -1.007 -5.575 -3.444 1.00 12.24 H new ATOM 0 HD1 PHE A 27 1.057 -5.180 -2.128 1.00 31.14 H new ATOM 0 HD2 PHE A 27 0.632 -8.713 -4.489 1.00 32.10 H new ATOM 0 HE1 PHE A 27 3.464 -5.602 -1.941 1.00 35.21 H new ATOM 0 HE2 PHE A 27 3.040 -9.132 -4.278 1.00 45.21 H new ATOM 0 HZ PHE A 27 4.464 -7.556 -3.048 1.00 13.34 H new ATOM 449 N LYS A 28 -1.296 -9.444 -1.223 1.00 12.40 N ATOM 450 CA LYS A 28 -1.159 -10.903 -1.137 1.00 64.30 C ATOM 451 C LYS A 28 -1.466 -11.431 0.284 1.00 31.14 C ATOM 452 O LYS A 28 -2.069 -12.499 0.427 1.00 3.14 O ATOM 453 CB LYS A 28 0.271 -11.299 -1.634 1.00 42.21 C ATOM 454 CG LYS A 28 1.467 -10.495 -1.035 1.00 33.52 C ATOM 455 CD LYS A 28 2.002 -11.022 0.317 1.00 23.33 C ATOM 456 CE LYS A 28 2.908 -12.267 0.200 1.00 61.02 C ATOM 457 NZ LYS A 28 2.227 -13.448 -0.401 1.00 34.54 N ATOM 0 H LYS A 28 -1.050 -8.960 -0.360 1.00 12.40 H new ATOM 0 HA LYS A 28 -1.898 -11.378 -1.782 1.00 64.30 H new ATOM 0 HB2 LYS A 28 0.427 -12.355 -1.415 1.00 42.21 H new ATOM 0 HB3 LYS A 28 0.297 -11.191 -2.718 1.00 42.21 H new ATOM 0 HG2 LYS A 28 2.284 -10.498 -1.757 1.00 33.52 H new ATOM 0 HG3 LYS A 28 1.159 -9.457 -0.906 1.00 33.52 H new ATOM 0 HD2 LYS A 28 2.561 -10.226 0.809 1.00 23.33 H new ATOM 0 HD3 LYS A 28 1.156 -11.262 0.961 1.00 23.33 H new ATOM 0 HE2 LYS A 28 3.780 -12.015 -0.403 1.00 61.02 H new ATOM 0 HE3 LYS A 28 3.273 -12.535 1.192 1.00 61.02 H new ATOM 0 HZ1 LYS A 28 2.800 -14.300 -0.236 1.00 34.54 H new ATOM 0 HZ2 LYS A 28 1.291 -13.569 0.037 1.00 34.54 H new ATOM 0 HZ3 LYS A 28 2.114 -13.300 -1.424 1.00 34.54 H new ATOM 471 N CYS A 29 -1.036 -10.697 1.329 1.00 43.13 N ATOM 472 CA CYS A 29 -1.171 -11.141 2.729 1.00 42.14 C ATOM 473 C CYS A 29 -2.432 -10.582 3.435 1.00 72.43 C ATOM 474 O CYS A 29 -2.887 -11.158 4.434 1.00 52.11 O ATOM 475 CB CYS A 29 0.101 -10.738 3.459 1.00 30.32 C ATOM 476 SG CYS A 29 0.193 -11.264 5.188 1.00 22.41 S ATOM 0 H CYS A 29 -0.588 -9.786 1.227 1.00 43.13 H new ATOM 0 HA CYS A 29 -1.304 -12.223 2.745 1.00 42.14 H new ATOM 0 HB2 CYS A 29 0.955 -11.152 2.924 1.00 30.32 H new ATOM 0 HB3 CYS A 29 0.196 -9.653 3.420 1.00 30.32 H new ATOM 0 HG CYS A 29 1.433 -11.257 5.578 1.00 22.41 H new ATOM 481 N GLY A 30 -2.988 -9.473 2.908 1.00 65.10 N ATOM 482 CA GLY A 30 -4.254 -8.912 3.401 1.00 1.31 C ATOM 483 C GLY A 30 -4.206 -8.299 4.802 1.00 2.50 C ATOM 484 O GLY A 30 -5.221 -8.325 5.509 1.00 53.44 O ATOM 0 H GLY A 30 -2.575 -8.948 2.137 1.00 65.10 H new ATOM 0 HA2 GLY A 30 -4.588 -8.147 2.701 1.00 1.31 H new ATOM 0 HA3 GLY A 30 -5.007 -9.700 3.395 1.00 1.31 H new ATOM 488 N VAL A 31 -3.045 -7.753 5.215 1.00 44.22 N ATOM 489 CA VAL A 31 -2.971 -6.931 6.448 1.00 34.40 C ATOM 490 C VAL A 31 -3.352 -5.479 6.110 1.00 13.40 C ATOM 491 O VAL A 31 -2.903 -4.964 5.079 1.00 14.12 O ATOM 492 CB VAL A 31 -1.550 -6.975 7.130 1.00 13.32 C ATOM 493 CG1 VAL A 31 -0.443 -6.437 6.216 1.00 32.04 C ATOM 494 CG2 VAL A 31 -1.539 -6.237 8.490 1.00 72.24 C ATOM 0 H VAL A 31 -2.157 -7.861 4.725 1.00 44.22 H new ATOM 0 HA VAL A 31 -3.674 -7.352 7.167 1.00 34.40 H new ATOM 0 HB VAL A 31 -1.338 -8.028 7.314 1.00 13.32 H new ATOM 0 HG11 VAL A 31 0.514 -6.490 6.734 1.00 32.04 H new ATOM 0 HG12 VAL A 31 -0.397 -7.037 5.307 1.00 32.04 H new ATOM 0 HG13 VAL A 31 -0.658 -5.401 5.956 1.00 32.04 H new ATOM 0 HG21 VAL A 31 -0.541 -6.292 8.926 1.00 72.24 H new ATOM 0 HG22 VAL A 31 -1.813 -5.193 8.339 1.00 72.24 H new ATOM 0 HG23 VAL A 31 -2.255 -6.706 9.164 1.00 72.24 H new ATOM 504 N PRO A 32 -4.229 -4.805 6.926 1.00 4.44 N ATOM 505 CA PRO A 32 -4.507 -3.368 6.744 1.00 61.44 C ATOM 506 C PRO A 32 -3.211 -2.526 6.785 1.00 75.54 C ATOM 507 O PRO A 32 -2.358 -2.715 7.666 1.00 74.34 O ATOM 508 CB PRO A 32 -5.477 -3.017 7.914 1.00 75.32 C ATOM 509 CG PRO A 32 -5.355 -4.165 8.881 1.00 10.24 C ATOM 510 CD PRO A 32 -5.049 -5.380 8.030 1.00 53.43 C ATOM 0 HA PRO A 32 -4.945 -3.147 5.771 1.00 61.44 H new ATOM 0 HB2 PRO A 32 -5.202 -2.073 8.385 1.00 75.32 H new ATOM 0 HB3 PRO A 32 -6.501 -2.908 7.558 1.00 75.32 H new ATOM 0 HG2 PRO A 32 -4.562 -3.984 9.607 1.00 10.24 H new ATOM 0 HG3 PRO A 32 -6.278 -4.303 9.445 1.00 10.24 H new ATOM 0 HD2 PRO A 32 -4.501 -6.139 8.589 1.00 53.43 H new ATOM 0 HD3 PRO A 32 -5.957 -5.853 7.657 1.00 53.43 H new ATOM 518 N LYS A 33 -3.092 -1.621 5.799 1.00 34.14 N ATOM 519 CA LYS A 33 -2.011 -0.625 5.710 1.00 41.20 C ATOM 520 C LYS A 33 -1.929 0.166 7.021 1.00 44.01 C ATOM 521 O LYS A 33 -0.844 0.420 7.542 1.00 43.41 O ATOM 522 CB LYS A 33 -2.314 0.338 4.534 1.00 71.23 C ATOM 523 CG LYS A 33 -1.336 1.540 4.356 1.00 63.30 C ATOM 524 CD LYS A 33 -2.038 2.767 3.750 1.00 43.11 C ATOM 525 CE LYS A 33 -3.110 3.341 4.693 1.00 34.44 C ATOM 526 NZ LYS A 33 -2.516 3.913 5.927 1.00 54.12 N ATOM 0 H LYS A 33 -3.756 -1.560 5.028 1.00 34.14 H new ATOM 0 HA LYS A 33 -1.058 -1.126 5.540 1.00 41.20 H new ATOM 0 HB2 LYS A 33 -2.317 -0.240 3.610 1.00 71.23 H new ATOM 0 HB3 LYS A 33 -3.321 0.733 4.666 1.00 71.23 H new ATOM 0 HG2 LYS A 33 -0.909 1.807 5.323 1.00 63.30 H new ATOM 0 HG3 LYS A 33 -0.508 1.242 3.713 1.00 63.30 H new ATOM 0 HD2 LYS A 33 -1.298 3.537 3.531 1.00 43.11 H new ATOM 0 HD3 LYS A 33 -2.500 2.490 2.802 1.00 43.11 H new ATOM 0 HE2 LYS A 33 -3.676 4.113 4.171 1.00 34.44 H new ATOM 0 HE3 LYS A 33 -3.816 2.555 4.961 1.00 34.44 H new ATOM 0 HZ1 LYS A 33 -3.245 4.436 6.453 1.00 54.12 H new ATOM 0 HZ2 LYS A 33 -2.144 3.145 6.522 1.00 54.12 H new ATOM 0 HZ3 LYS A 33 -1.742 4.559 5.672 1.00 54.12 H new ATOM 540 N SER A 34 -3.128 0.488 7.535 1.00 12.32 N ATOM 541 CA SER A 34 -3.366 1.203 8.791 1.00 54.10 C ATOM 542 C SER A 34 -2.601 0.596 9.994 1.00 42.30 C ATOM 543 O SER A 34 -2.262 1.311 10.941 1.00 32.33 O ATOM 544 CB SER A 34 -4.888 1.155 9.045 1.00 75.41 C ATOM 545 OG SER A 34 -5.285 1.833 10.229 1.00 75.11 O ATOM 0 H SER A 34 -3.997 0.243 7.060 1.00 12.32 H new ATOM 0 HA SER A 34 -2.996 2.224 8.697 1.00 54.10 H new ATOM 0 HB2 SER A 34 -5.405 1.595 8.192 1.00 75.41 H new ATOM 0 HB3 SER A 34 -5.206 0.114 9.108 1.00 75.41 H new ATOM 0 HG SER A 34 -6.257 1.768 10.333 1.00 75.11 H new ATOM 551 N GLU A 35 -2.355 -0.726 9.952 1.00 14.00 N ATOM 552 CA GLU A 35 -1.709 -1.466 11.057 1.00 61.44 C ATOM 553 C GLU A 35 -0.168 -1.549 10.878 1.00 61.13 C ATOM 554 O GLU A 35 0.562 -1.842 11.831 1.00 22.23 O ATOM 555 CB GLU A 35 -2.322 -2.893 11.129 1.00 30.01 C ATOM 556 CG GLU A 35 -1.934 -3.710 12.376 1.00 50.41 C ATOM 557 CD GLU A 35 -2.428 -5.162 12.326 1.00 2.01 C ATOM 558 OE1 GLU A 35 -3.601 -5.420 12.666 1.00 3.24 O ATOM 559 OE2 GLU A 35 -1.649 -6.049 11.935 1.00 45.43 O ATOM 0 H GLU A 35 -2.597 -1.313 9.153 1.00 14.00 H new ATOM 0 HA GLU A 35 -1.892 -0.929 11.988 1.00 61.44 H new ATOM 0 HB2 GLU A 35 -3.408 -2.807 11.094 1.00 30.01 H new ATOM 0 HB3 GLU A 35 -2.017 -3.447 10.241 1.00 30.01 H new ATOM 0 HG2 GLU A 35 -0.849 -3.706 12.482 1.00 50.41 H new ATOM 0 HG3 GLU A 35 -2.343 -3.224 13.262 1.00 50.41 H new ATOM 566 N ALA A 36 0.326 -1.286 9.657 1.00 45.33 N ATOM 567 CA ALA A 36 1.765 -1.420 9.333 1.00 53.34 C ATOM 568 C ALA A 36 2.517 -0.100 9.580 1.00 71.30 C ATOM 569 O ALA A 36 3.456 -0.052 10.382 1.00 10.30 O ATOM 570 CB ALA A 36 1.949 -1.899 7.891 1.00 45.24 C ATOM 0 H ALA A 36 -0.248 -0.978 8.872 1.00 45.33 H new ATOM 0 HA ALA A 36 2.193 -2.170 9.998 1.00 53.34 H new ATOM 0 HB1 ALA A 36 3.013 -1.992 7.671 1.00 45.24 H new ATOM 0 HB2 ALA A 36 1.467 -2.868 7.765 1.00 45.24 H new ATOM 0 HB3 ALA A 36 1.499 -1.179 7.208 1.00 45.24 H new