USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 LYS NZ :NH3+ -136:sc= -0.14 (180deg=-0.0876) USER MOD Set 1.2: A 34 SER OG : rot 180:sc= 0.348 USER MOD Set 2.1: A 12 CYS SG : rot 129:sc= -2.07! USER MOD Set 2.2: A 15 CYS SG : rot -32:sc= -2.67! USER MOD Set 2.3: A 26 CYS SG : rot -146:sc= -5.63! USER MOD Single : A 13 ASN : amide:sc= -1.5 K(o=-1.5,f=-6.5!) USER MOD Single : A 14 LYS NZ :NH3+ -108:sc= 0.513 (180deg=0.259) USER MOD Single : A 18 GLN : amide:sc= 0.0782 X(o=0.078,f=-0.21) USER MOD Single : A 19 ASN : amide:sc= -0.815 X(o=-0.82,f=-0.53) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 0.345 (180deg=0.264) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -146:sc= -1.21 (180deg=-3.02!) USER MOD Single : A 29 CYS SG : rot -9:sc= -5.37! USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 4.717 4.128 0.024 1.00 3.14 N ATOM 128 CA ASP A 9 4.202 2.759 0.085 1.00 43.34 C ATOM 129 C ASP A 9 4.449 2.208 1.489 1.00 32.44 C ATOM 130 O ASP A 9 5.585 2.248 1.977 1.00 32.14 O ATOM 131 CB ASP A 9 4.923 1.855 -0.963 1.00 11.32 C ATOM 132 CG ASP A 9 5.195 2.520 -2.329 1.00 54.11 C ATOM 133 OD1 ASP A 9 6.203 3.251 -2.442 1.00 24.21 O ATOM 134 OD2 ASP A 9 4.413 2.344 -3.277 1.00 74.40 O ATOM 0 HA ASP A 9 3.135 2.764 -0.140 1.00 43.34 H new ATOM 0 HB2 ASP A 9 5.873 1.525 -0.542 1.00 11.32 H new ATOM 0 HB3 ASP A 9 4.319 0.962 -1.125 1.00 11.32 H new ATOM 139 N TRP A 10 3.388 1.764 2.151 1.00 42.23 N ATOM 140 CA TRP A 10 3.490 1.218 3.507 1.00 43.05 C ATOM 141 C TRP A 10 4.116 -0.190 3.461 1.00 44.12 C ATOM 142 O TRP A 10 3.768 -1.006 2.599 1.00 50.03 O ATOM 143 CB TRP A 10 2.111 1.232 4.217 1.00 31.22 C ATOM 144 CG TRP A 10 0.995 0.575 3.438 1.00 2.52 C ATOM 145 CD1 TRP A 10 0.172 1.162 2.513 1.00 11.13 C ATOM 146 CD2 TRP A 10 0.582 -0.793 3.527 1.00 2.42 C ATOM 147 NE1 TRP A 10 -0.715 0.240 2.029 1.00 11.11 N ATOM 148 CE2 TRP A 10 -0.487 -0.964 2.638 1.00 62.43 C ATOM 149 CE3 TRP A 10 1.024 -1.884 4.270 1.00 14.30 C ATOM 150 CZ2 TRP A 10 -1.120 -2.186 2.475 1.00 15.14 C ATOM 151 CZ3 TRP A 10 0.394 -3.092 4.121 1.00 51.50 C ATOM 152 CH2 TRP A 10 -0.667 -3.235 3.229 1.00 15.01 C ATOM 0 H TRP A 10 2.441 1.770 1.772 1.00 42.23 H new ATOM 0 HA TRP A 10 4.149 1.852 4.100 1.00 43.05 H new ATOM 0 HB2 TRP A 10 2.208 0.731 5.180 1.00 31.22 H new ATOM 0 HB3 TRP A 10 1.833 2.266 4.422 1.00 31.22 H new ATOM 0 HD1 TRP A 10 0.217 2.198 2.211 1.00 11.13 H new ATOM 0 HE1 TRP A 10 -1.432 0.421 1.326 1.00 11.11 H new ATOM 0 HE3 TRP A 10 1.853 -1.780 4.955 1.00 14.30 H new ATOM 0 HZ2 TRP A 10 -1.938 -2.306 1.781 1.00 15.14 H new ATOM 0 HZ3 TRP A 10 0.723 -3.942 4.701 1.00 51.50 H new ATOM 0 HH2 TRP A 10 -1.144 -4.199 3.130 1.00 15.01 H new ATOM 163 N LEU A 11 5.080 -0.431 4.359 1.00 64.11 N ATOM 164 CA LEU A 11 5.792 -1.722 4.470 1.00 31.05 C ATOM 165 C LEU A 11 4.968 -2.628 5.412 1.00 2.23 C ATOM 166 O LEU A 11 4.656 -2.222 6.536 1.00 43.51 O ATOM 167 CB LEU A 11 7.260 -1.478 4.998 1.00 73.13 C ATOM 168 CG LEU A 11 8.371 -2.545 4.653 1.00 13.33 C ATOM 169 CD1 LEU A 11 8.210 -3.855 5.440 1.00 20.22 C ATOM 170 CD2 LEU A 11 8.435 -2.811 3.131 1.00 23.23 C ATOM 0 H LEU A 11 5.394 0.265 5.035 1.00 64.11 H new ATOM 0 HA LEU A 11 5.887 -2.214 3.502 1.00 31.05 H new ATOM 0 HB2 LEU A 11 7.595 -0.515 4.614 1.00 73.13 H new ATOM 0 HB3 LEU A 11 7.212 -1.389 6.083 1.00 73.13 H new ATOM 0 HG LEU A 11 9.321 -2.113 4.967 1.00 13.33 H new ATOM 0 HD11 LEU A 11 9.003 -4.548 5.159 1.00 20.22 H new ATOM 0 HD12 LEU A 11 8.271 -3.647 6.508 1.00 20.22 H new ATOM 0 HD13 LEU A 11 7.242 -4.300 5.212 1.00 20.22 H new ATOM 0 HD21 LEU A 11 9.209 -3.550 2.923 1.00 23.23 H new ATOM 0 HD22 LEU A 11 7.472 -3.188 2.787 1.00 23.23 H new ATOM 0 HD23 LEU A 11 8.669 -1.883 2.609 1.00 23.23 H new ATOM 182 N CYS A 12 4.587 -3.825 4.938 1.00 61.34 N ATOM 183 CA CYS A 12 3.801 -4.791 5.725 1.00 21.11 C ATOM 184 C CYS A 12 4.556 -5.259 6.984 1.00 13.22 C ATOM 185 O CYS A 12 5.790 -5.284 7.016 1.00 45.31 O ATOM 186 CB CYS A 12 3.449 -6.010 4.859 1.00 25.22 C ATOM 187 SG CYS A 12 2.650 -7.353 5.773 1.00 11.01 S ATOM 0 H CYS A 12 4.815 -4.151 3.999 1.00 61.34 H new ATOM 0 HA CYS A 12 2.891 -4.285 6.047 1.00 21.11 H new ATOM 0 HB2 CYS A 12 2.790 -5.691 4.051 1.00 25.22 H new ATOM 0 HB3 CYS A 12 4.360 -6.390 4.397 1.00 25.22 H new ATOM 0 HG CYS A 12 1.564 -7.712 5.155 1.00 11.01 H new ATOM 192 N ASN A 13 3.793 -5.628 8.020 1.00 2.11 N ATOM 193 CA ASN A 13 4.339 -6.192 9.267 1.00 41.45 C ATOM 194 C ASN A 13 4.333 -7.734 9.213 1.00 5.14 C ATOM 195 O ASN A 13 5.147 -8.377 9.884 1.00 62.03 O ATOM 196 CB ASN A 13 3.552 -5.669 10.501 1.00 41.24 C ATOM 197 CG ASN A 13 2.035 -5.840 10.387 1.00 61.42 C ATOM 198 OD1 ASN A 13 1.330 -4.946 9.931 1.00 43.40 O ATOM 199 ND2 ASN A 13 1.529 -6.998 10.784 1.00 15.22 N ATOM 0 H ASN A 13 2.776 -5.545 8.020 1.00 2.11 H new ATOM 0 HA ASN A 13 5.373 -5.863 9.370 1.00 41.45 H new ATOM 0 HB2 ASN A 13 3.901 -6.193 11.391 1.00 41.24 H new ATOM 0 HB3 ASN A 13 3.779 -4.612 10.643 1.00 41.24 H new ATOM 0 HD21 ASN A 13 0.525 -7.167 10.715 1.00 15.22 H new ATOM 0 HD22 ASN A 13 2.143 -7.721 11.159 1.00 15.22 H new ATOM 206 N LYS A 14 3.409 -8.319 8.419 1.00 21.35 N ATOM 207 CA LYS A 14 3.307 -9.786 8.251 1.00 2.22 C ATOM 208 C LYS A 14 4.274 -10.285 7.146 1.00 20.11 C ATOM 209 O LYS A 14 5.304 -10.901 7.470 1.00 40.50 O ATOM 210 CB LYS A 14 1.848 -10.233 7.949 1.00 24.51 C ATOM 211 CG LYS A 14 0.805 -9.844 9.029 1.00 74.51 C ATOM 212 CD LYS A 14 -0.541 -10.617 8.904 1.00 13.54 C ATOM 213 CE LYS A 14 -1.170 -10.522 7.503 1.00 62.02 C ATOM 214 NZ LYS A 14 -2.483 -11.220 7.410 1.00 2.53 N ATOM 0 H LYS A 14 2.719 -7.794 7.881 1.00 21.35 H new ATOM 0 HA LYS A 14 3.600 -10.242 9.197 1.00 2.22 H new ATOM 0 HB2 LYS A 14 1.541 -9.800 6.997 1.00 24.51 H new ATOM 0 HB3 LYS A 14 1.834 -11.316 7.826 1.00 24.51 H new ATOM 0 HG2 LYS A 14 1.230 -10.029 10.016 1.00 74.51 H new ATOM 0 HG3 LYS A 14 0.607 -8.774 8.962 1.00 74.51 H new ATOM 0 HD2 LYS A 14 -0.374 -11.666 9.149 1.00 13.54 H new ATOM 0 HD3 LYS A 14 -1.246 -10.227 9.638 1.00 13.54 H new ATOM 0 HE2 LYS A 14 -1.302 -9.473 7.240 1.00 62.02 H new ATOM 0 HE3 LYS A 14 -0.484 -10.950 6.772 1.00 62.02 H new ATOM 0 HZ1 LYS A 14 -2.375 -12.089 6.848 1.00 2.53 H new ATOM 0 HZ2 LYS A 14 -2.815 -11.464 8.365 1.00 2.53 H new ATOM 0 HZ3 LYS A 14 -3.177 -10.595 6.952 1.00 2.53 H new ATOM 228 N CYS A 15 3.960 -10.018 5.846 1.00 34.14 N ATOM 229 CA CYS A 15 4.784 -10.511 4.724 1.00 44.01 C ATOM 230 C CYS A 15 6.010 -9.612 4.491 1.00 64.42 C ATOM 231 O CYS A 15 7.040 -10.074 3.980 1.00 45.21 O ATOM 232 CB CYS A 15 3.933 -10.591 3.452 1.00 10.51 C ATOM 233 SG CYS A 15 3.077 -9.045 3.034 1.00 14.12 S ATOM 0 H CYS A 15 3.149 -9.469 5.560 1.00 34.14 H new ATOM 0 HA CYS A 15 5.147 -11.507 4.979 1.00 44.01 H new ATOM 0 HB2 CYS A 15 4.573 -10.877 2.617 1.00 10.51 H new ATOM 0 HB3 CYS A 15 3.193 -11.382 3.572 1.00 10.51 H new ATOM 0 HG CYS A 15 2.778 -8.406 4.126 1.00 14.12 H new ATOM 238 N GLY A 16 5.890 -8.333 4.879 1.00 63.33 N ATOM 239 CA GLY A 16 6.977 -7.363 4.744 1.00 25.45 C ATOM 240 C GLY A 16 7.149 -6.837 3.324 1.00 4.12 C ATOM 241 O GLY A 16 8.260 -6.459 2.934 1.00 71.24 O ATOM 0 H GLY A 16 5.041 -7.948 5.292 1.00 63.33 H new ATOM 0 HA2 GLY A 16 6.790 -6.524 5.414 1.00 25.45 H new ATOM 0 HA3 GLY A 16 7.909 -7.827 5.067 1.00 25.45 H new ATOM 245 N VAL A 17 6.051 -6.818 2.549 1.00 52.24 N ATOM 246 CA VAL A 17 6.066 -6.353 1.146 1.00 13.42 C ATOM 247 C VAL A 17 5.871 -4.826 1.051 1.00 35.55 C ATOM 248 O VAL A 17 5.228 -4.206 1.908 1.00 4.11 O ATOM 249 CB VAL A 17 4.977 -7.078 0.261 1.00 73.01 C ATOM 250 CG1 VAL A 17 5.210 -8.603 0.230 1.00 11.23 C ATOM 251 CG2 VAL A 17 3.537 -6.743 0.719 1.00 43.35 C ATOM 0 H VAL A 17 5.132 -7.122 2.872 1.00 52.24 H new ATOM 0 HA VAL A 17 7.051 -6.611 0.756 1.00 13.42 H new ATOM 0 HB VAL A 17 5.086 -6.698 -0.755 1.00 73.01 H new ATOM 0 HG11 VAL A 17 4.445 -9.075 -0.387 1.00 11.23 H new ATOM 0 HG12 VAL A 17 6.194 -8.812 -0.189 1.00 11.23 H new ATOM 0 HG13 VAL A 17 5.155 -9.000 1.244 1.00 11.23 H new ATOM 0 HG21 VAL A 17 2.822 -7.264 0.082 1.00 43.35 H new ATOM 0 HG22 VAL A 17 3.401 -7.061 1.753 1.00 43.35 H new ATOM 0 HG23 VAL A 17 3.373 -5.668 0.646 1.00 43.35 H new ATOM 261 N GLN A 18 6.472 -4.234 0.011 1.00 21.44 N ATOM 262 CA GLN A 18 6.206 -2.855 -0.407 1.00 42.21 C ATOM 263 C GLN A 18 5.116 -2.889 -1.496 1.00 11.24 C ATOM 264 O GLN A 18 5.340 -3.426 -2.590 1.00 5.04 O ATOM 265 CB GLN A 18 7.510 -2.179 -0.930 1.00 12.24 C ATOM 266 CG GLN A 18 7.305 -0.762 -1.504 1.00 25.03 C ATOM 267 CD GLN A 18 8.586 -0.047 -1.958 1.00 62.33 C ATOM 268 OE1 GLN A 18 9.580 -0.676 -2.327 1.00 2.42 O ATOM 269 NE2 GLN A 18 8.551 1.281 -1.986 1.00 33.40 N ATOM 0 H GLN A 18 7.165 -4.706 -0.570 1.00 21.44 H new ATOM 0 HA GLN A 18 5.859 -2.263 0.439 1.00 42.21 H new ATOM 0 HB2 GLN A 18 8.231 -2.127 -0.114 1.00 12.24 H new ATOM 0 HB3 GLN A 18 7.948 -2.811 -1.702 1.00 12.24 H new ATOM 0 HG2 GLN A 18 6.624 -0.827 -2.353 1.00 25.03 H new ATOM 0 HG3 GLN A 18 6.815 -0.149 -0.748 1.00 25.03 H new ATOM 0 HE21 GLN A 18 7.715 1.776 -1.675 1.00 33.40 H new ATOM 0 HE22 GLN A 18 9.360 1.806 -2.319 1.00 33.40 H new ATOM 278 N ASN A 19 3.926 -2.357 -1.175 1.00 0.02 N ATOM 279 CA ASN A 19 2.768 -2.328 -2.104 1.00 53.20 C ATOM 280 C ASN A 19 2.887 -1.119 -3.062 1.00 71.15 C ATOM 281 O ASN A 19 3.947 -0.504 -3.140 1.00 14.13 O ATOM 282 CB ASN A 19 1.450 -2.290 -1.275 1.00 11.43 C ATOM 283 CG ASN A 19 1.199 -0.946 -0.601 1.00 31.32 C ATOM 284 OD1 ASN A 19 0.363 -0.152 -1.042 1.00 60.54 O ATOM 285 ND2 ASN A 19 1.947 -0.662 0.446 1.00 2.43 N ATOM 0 H ASN A 19 3.732 -1.934 -0.267 1.00 0.02 H new ATOM 0 HA ASN A 19 2.756 -3.227 -2.720 1.00 53.20 H new ATOM 0 HB2 ASN A 19 0.610 -2.522 -1.930 1.00 11.43 H new ATOM 0 HB3 ASN A 19 1.485 -3.069 -0.514 1.00 11.43 H new ATOM 0 HD21 ASN A 19 1.844 0.237 0.917 1.00 2.43 H new ATOM 0 HD22 ASN A 19 2.629 -1.341 0.785 1.00 2.43 H new ATOM 292 N PHE A 20 1.805 -0.784 -3.793 1.00 64.11 N ATOM 293 CA PHE A 20 1.795 0.354 -4.743 1.00 65.33 C ATOM 294 C PHE A 20 1.201 1.636 -4.075 1.00 43.31 C ATOM 295 O PHE A 20 0.506 2.415 -4.712 1.00 21.34 O ATOM 296 CB PHE A 20 1.037 -0.052 -6.050 1.00 52.34 C ATOM 297 CG PHE A 20 1.080 1.005 -7.161 1.00 22.14 C ATOM 298 CD1 PHE A 20 2.301 1.502 -7.620 1.00 72.24 C ATOM 299 CD2 PHE A 20 -0.094 1.536 -7.708 1.00 71.52 C ATOM 300 CE1 PHE A 20 2.350 2.490 -8.589 1.00 31.40 C ATOM 301 CE2 PHE A 20 -0.041 2.530 -8.672 1.00 33.11 C ATOM 302 CZ PHE A 20 1.180 3.003 -9.113 1.00 72.41 C ATOM 0 H PHE A 20 0.919 -1.288 -3.745 1.00 64.11 H new ATOM 0 HA PHE A 20 2.820 0.601 -5.021 1.00 65.33 H new ATOM 0 HB2 PHE A 20 1.465 -0.979 -6.431 1.00 52.34 H new ATOM 0 HB3 PHE A 20 -0.004 -0.259 -5.802 1.00 52.34 H new ATOM 0 HD1 PHE A 20 3.221 1.110 -7.213 1.00 72.24 H new ATOM 0 HD2 PHE A 20 -1.053 1.167 -7.375 1.00 71.52 H new ATOM 0 HE1 PHE A 20 3.304 2.860 -8.935 1.00 31.40 H new ATOM 0 HE2 PHE A 20 -0.955 2.936 -9.079 1.00 33.11 H new ATOM 0 HZ PHE A 20 1.219 3.774 -9.868 1.00 72.41 H new ATOM 312 N LYS A 21 1.531 1.842 -2.774 1.00 41.15 N ATOM 313 CA LYS A 21 1.084 2.977 -1.891 1.00 31.41 C ATOM 314 C LYS A 21 -0.428 3.340 -1.945 1.00 11.44 C ATOM 315 O LYS A 21 -0.839 4.367 -1.396 1.00 22.43 O ATOM 316 CB LYS A 21 1.982 4.237 -2.115 1.00 61.34 C ATOM 317 CG LYS A 21 1.804 4.971 -3.460 1.00 10.32 C ATOM 318 CD LYS A 21 2.567 6.311 -3.540 1.00 41.23 C ATOM 319 CE LYS A 21 4.073 6.177 -3.234 1.00 32.14 C ATOM 320 NZ LYS A 21 4.766 5.192 -4.112 1.00 74.10 N ATOM 0 H LYS A 21 2.145 1.196 -2.278 1.00 41.15 H new ATOM 0 HA LYS A 21 1.217 2.598 -0.878 1.00 31.41 H new ATOM 0 HB2 LYS A 21 1.785 4.945 -1.310 1.00 61.34 H new ATOM 0 HB3 LYS A 21 3.025 3.934 -2.026 1.00 61.34 H new ATOM 0 HG2 LYS A 21 2.143 4.321 -4.267 1.00 10.32 H new ATOM 0 HG3 LYS A 21 0.743 5.157 -3.625 1.00 10.32 H new ATOM 0 HD2 LYS A 21 2.442 6.733 -4.537 1.00 41.23 H new ATOM 0 HD3 LYS A 21 2.122 7.016 -2.838 1.00 41.23 H new ATOM 0 HE2 LYS A 21 4.548 7.152 -3.347 1.00 32.14 H new ATOM 0 HE3 LYS A 21 4.200 5.879 -2.193 1.00 32.14 H new ATOM 0 HZ1 LYS A 21 5.766 5.123 -3.835 1.00 74.10 H new ATOM 0 HZ2 LYS A 21 4.314 4.261 -4.013 1.00 74.10 H new ATOM 0 HZ3 LYS A 21 4.702 5.504 -5.102 1.00 74.10 H new ATOM 334 N ARG A 22 -1.255 2.479 -2.559 1.00 52.32 N ATOM 335 CA ARG A 22 -2.695 2.746 -2.772 1.00 12.33 C ATOM 336 C ARG A 22 -3.548 1.724 -1.998 1.00 12.14 C ATOM 337 O ARG A 22 -4.691 2.022 -1.615 1.00 42.35 O ATOM 338 CB ARG A 22 -3.051 2.691 -4.295 1.00 33.11 C ATOM 339 CG ARG A 22 -2.327 3.722 -5.193 1.00 30.02 C ATOM 340 CD ARG A 22 -2.524 5.171 -4.726 1.00 32.53 C ATOM 341 NE ARG A 22 -3.947 5.554 -4.678 1.00 3.14 N ATOM 342 CZ ARG A 22 -4.406 6.813 -4.610 1.00 12.44 C ATOM 343 NH1 ARG A 22 -3.577 7.859 -4.571 1.00 25.15 N ATOM 344 NH2 ARG A 22 -5.716 7.018 -4.567 1.00 23.12 N ATOM 0 H ARG A 22 -0.949 1.577 -2.923 1.00 52.32 H new ATOM 0 HA ARG A 22 -2.913 3.747 -2.400 1.00 12.33 H new ATOM 0 HB2 ARG A 22 -2.824 1.691 -4.666 1.00 33.11 H new ATOM 0 HB3 ARG A 22 -4.126 2.835 -4.403 1.00 33.11 H new ATOM 0 HG2 ARG A 22 -1.261 3.494 -5.211 1.00 30.02 H new ATOM 0 HG3 ARG A 22 -2.691 3.623 -6.216 1.00 30.02 H new ATOM 0 HD2 ARG A 22 -2.083 5.295 -3.737 1.00 32.53 H new ATOM 0 HD3 ARG A 22 -1.991 5.843 -5.399 1.00 32.53 H new ATOM 0 HE ARG A 22 -4.637 4.803 -4.698 1.00 3.14 H new ATOM 0 HH11 ARG A 22 -2.568 7.711 -4.593 1.00 25.15 H new ATOM 0 HH12 ARG A 22 -3.953 8.806 -4.519 1.00 25.15 H new ATOM 0 HH21 ARG A 22 -6.357 6.225 -4.586 1.00 23.12 H new ATOM 0 HH22 ARG A 22 -6.082 7.969 -4.515 1.00 23.12 H new ATOM 358 N ARG A 23 -2.971 0.529 -1.767 1.00 4.41 N ATOM 359 CA ARG A 23 -3.697 -0.629 -1.216 1.00 60.45 C ATOM 360 C ARG A 23 -4.144 -0.379 0.242 1.00 61.12 C ATOM 361 O ARG A 23 -3.416 0.214 1.040 1.00 11.11 O ATOM 362 CB ARG A 23 -2.816 -1.911 -1.310 1.00 31.10 C ATOM 363 CG ARG A 23 -2.421 -2.331 -2.748 1.00 34.43 C ATOM 364 CD ARG A 23 -3.635 -2.613 -3.655 1.00 13.31 C ATOM 365 NE ARG A 23 -3.240 -3.084 -4.995 1.00 44.23 N ATOM 366 CZ ARG A 23 -4.063 -3.175 -6.061 1.00 22.05 C ATOM 367 NH1 ARG A 23 -5.346 -2.827 -5.970 1.00 13.13 N ATOM 368 NH2 ARG A 23 -3.612 -3.637 -7.211 1.00 43.31 N ATOM 0 H ARG A 23 -1.987 0.340 -1.958 1.00 4.41 H new ATOM 0 HA ARG A 23 -4.597 -0.775 -1.813 1.00 60.45 H new ATOM 0 HB2 ARG A 23 -1.906 -1.751 -0.732 1.00 31.10 H new ATOM 0 HB3 ARG A 23 -3.351 -2.736 -0.841 1.00 31.10 H new ATOM 0 HG2 ARG A 23 -1.816 -1.543 -3.196 1.00 34.43 H new ATOM 0 HG3 ARG A 23 -1.797 -3.223 -2.700 1.00 34.43 H new ATOM 0 HD2 ARG A 23 -4.271 -3.362 -3.183 1.00 13.31 H new ATOM 0 HD3 ARG A 23 -4.230 -1.705 -3.753 1.00 13.31 H new ATOM 0 HE ARG A 23 -2.268 -3.363 -5.127 1.00 44.23 H new ATOM 0 HH11 ARG A 23 -5.720 -2.485 -5.085 1.00 13.13 H new ATOM 0 HH12 ARG A 23 -5.954 -2.902 -6.786 1.00 13.13 H new ATOM 0 HH21 ARG A 23 -2.638 -3.927 -7.297 1.00 43.31 H new ATOM 0 HH22 ARG A 23 -4.237 -3.704 -8.014 1.00 43.31 H new ATOM 382 N GLU A 24 -5.375 -0.809 0.544 1.00 23.15 N ATOM 383 CA GLU A 24 -5.968 -0.760 1.893 1.00 75.32 C ATOM 384 C GLU A 24 -5.370 -1.884 2.757 1.00 0.43 C ATOM 385 O GLU A 24 -5.190 -1.729 3.964 1.00 64.30 O ATOM 386 CB GLU A 24 -7.511 -0.902 1.780 1.00 34.42 C ATOM 387 CG GLU A 24 -8.280 -0.897 3.120 1.00 34.21 C ATOM 388 CD GLU A 24 -9.804 -0.998 2.942 1.00 51.14 C ATOM 389 OE1 GLU A 24 -10.293 -2.076 2.557 1.00 62.21 O ATOM 390 OE2 GLU A 24 -10.519 -0.005 3.176 1.00 61.13 O ATOM 0 H GLU A 24 -6.002 -1.209 -0.154 1.00 23.15 H new ATOM 0 HA GLU A 24 -5.742 0.194 2.369 1.00 75.32 H new ATOM 0 HB2 GLU A 24 -7.889 -0.088 1.161 1.00 34.42 H new ATOM 0 HB3 GLU A 24 -7.735 -1.831 1.256 1.00 34.42 H new ATOM 0 HG2 GLU A 24 -7.936 -1.730 3.732 1.00 34.21 H new ATOM 0 HG3 GLU A 24 -8.044 0.017 3.664 1.00 34.21 H new ATOM 397 N LYS A 25 -5.094 -3.024 2.103 1.00 62.23 N ATOM 398 CA LYS A 25 -4.436 -4.198 2.711 1.00 21.45 C ATOM 399 C LYS A 25 -3.414 -4.781 1.729 1.00 1.22 C ATOM 400 O LYS A 25 -3.430 -4.436 0.541 1.00 24.24 O ATOM 401 CB LYS A 25 -5.460 -5.295 3.091 1.00 21.25 C ATOM 402 CG LYS A 25 -6.482 -4.891 4.174 1.00 5.33 C ATOM 403 CD LYS A 25 -7.436 -6.048 4.546 1.00 40.14 C ATOM 404 CE LYS A 25 -8.199 -6.603 3.329 1.00 43.43 C ATOM 405 NZ LYS A 25 -9.160 -7.675 3.707 1.00 21.22 N ATOM 0 H LYS A 25 -5.325 -3.161 1.119 1.00 62.23 H new ATOM 0 HA LYS A 25 -3.939 -3.866 3.622 1.00 21.45 H new ATOM 0 HB2 LYS A 25 -6.003 -5.590 2.193 1.00 21.25 H new ATOM 0 HB3 LYS A 25 -4.916 -6.174 3.437 1.00 21.25 H new ATOM 0 HG2 LYS A 25 -5.950 -4.561 5.066 1.00 5.33 H new ATOM 0 HG3 LYS A 25 -7.066 -4.042 3.819 1.00 5.33 H new ATOM 0 HD2 LYS A 25 -6.863 -6.852 5.008 1.00 40.14 H new ATOM 0 HD3 LYS A 25 -8.152 -5.698 5.290 1.00 40.14 H new ATOM 0 HE2 LYS A 25 -8.737 -5.792 2.839 1.00 43.43 H new ATOM 0 HE3 LYS A 25 -7.486 -6.996 2.604 1.00 43.43 H new ATOM 0 HZ1 LYS A 25 -9.650 -8.018 2.856 1.00 21.22 H new ATOM 0 HZ2 LYS A 25 -8.645 -8.462 4.151 1.00 21.22 H new ATOM 0 HZ3 LYS A 25 -9.857 -7.295 4.379 1.00 21.22 H new ATOM 419 N CYS A 26 -2.529 -5.666 2.240 1.00 21.52 N ATOM 420 CA CYS A 26 -1.495 -6.334 1.420 1.00 71.31 C ATOM 421 C CYS A 26 -2.122 -7.114 0.250 1.00 12.35 C ATOM 422 O CYS A 26 -3.120 -7.824 0.426 1.00 64.41 O ATOM 423 CB CYS A 26 -0.624 -7.280 2.278 1.00 40.45 C ATOM 424 SG CYS A 26 0.689 -6.439 3.190 1.00 71.24 S ATOM 0 H CYS A 26 -2.511 -5.935 3.224 1.00 21.52 H new ATOM 0 HA CYS A 26 -0.858 -5.551 1.010 1.00 71.31 H new ATOM 0 HB2 CYS A 26 -1.265 -7.806 2.985 1.00 40.45 H new ATOM 0 HB3 CYS A 26 -0.177 -8.034 1.630 1.00 40.45 H new ATOM 0 HG CYS A 26 1.725 -7.220 3.278 1.00 71.24 H new ATOM 429 N PHE A 27 -1.476 -7.011 -0.918 1.00 15.13 N ATOM 430 CA PHE A 27 -1.968 -7.570 -2.194 1.00 54.41 C ATOM 431 C PHE A 27 -1.765 -9.108 -2.298 1.00 74.14 C ATOM 432 O PHE A 27 -1.991 -9.693 -3.363 1.00 62.10 O ATOM 433 CB PHE A 27 -1.270 -6.824 -3.372 1.00 71.03 C ATOM 434 CG PHE A 27 0.264 -6.922 -3.401 1.00 4.11 C ATOM 435 CD1 PHE A 27 1.060 -5.985 -2.736 1.00 1.20 C ATOM 436 CD2 PHE A 27 0.905 -7.946 -4.103 1.00 74.42 C ATOM 437 CE1 PHE A 27 2.441 -6.074 -2.768 1.00 44.33 C ATOM 438 CE2 PHE A 27 2.285 -8.032 -4.132 1.00 34.13 C ATOM 439 CZ PHE A 27 3.051 -7.097 -3.467 1.00 73.34 C ATOM 0 H PHE A 27 -0.581 -6.530 -1.010 1.00 15.13 H new ATOM 0 HA PHE A 27 -3.046 -7.413 -2.243 1.00 54.41 H new ATOM 0 HB2 PHE A 27 -1.660 -7.218 -4.311 1.00 71.03 H new ATOM 0 HB3 PHE A 27 -1.549 -5.771 -3.328 1.00 71.03 H new ATOM 0 HD1 PHE A 27 0.591 -5.180 -2.189 1.00 1.20 H new ATOM 0 HD2 PHE A 27 0.315 -8.681 -4.630 1.00 74.42 H new ATOM 0 HE1 PHE A 27 3.041 -5.343 -2.246 1.00 44.33 H new ATOM 0 HE2 PHE A 27 2.764 -8.833 -4.676 1.00 34.13 H new ATOM 0 HZ PHE A 27 4.129 -7.165 -3.493 1.00 73.34 H new ATOM 449 N LYS A 28 -1.350 -9.754 -1.185 1.00 30.24 N ATOM 450 CA LYS A 28 -1.049 -11.201 -1.153 1.00 71.20 C ATOM 451 C LYS A 28 -1.221 -11.785 0.259 1.00 61.22 C ATOM 452 O LYS A 28 -1.625 -12.944 0.401 1.00 41.31 O ATOM 453 CB LYS A 28 0.389 -11.458 -1.728 1.00 33.22 C ATOM 454 CG LYS A 28 1.522 -10.503 -1.240 1.00 35.24 C ATOM 455 CD LYS A 28 2.147 -10.854 0.129 1.00 20.15 C ATOM 456 CE LYS A 28 3.084 -12.086 0.101 1.00 51.14 C ATOM 457 NZ LYS A 28 2.359 -13.372 -0.102 1.00 45.13 N ATOM 0 H LYS A 28 -1.215 -9.288 -0.288 1.00 30.24 H new ATOM 0 HA LYS A 28 -1.767 -11.721 -1.787 1.00 71.20 H new ATOM 0 HB2 LYS A 28 0.676 -12.480 -1.481 1.00 33.22 H new ATOM 0 HB3 LYS A 28 0.337 -11.396 -2.815 1.00 33.22 H new ATOM 0 HG2 LYS A 28 2.314 -10.495 -1.989 1.00 35.24 H new ATOM 0 HG3 LYS A 28 1.122 -9.490 -1.188 1.00 35.24 H new ATOM 0 HD2 LYS A 28 2.708 -9.993 0.491 1.00 20.15 H new ATOM 0 HD3 LYS A 28 1.346 -11.037 0.845 1.00 20.15 H new ATOM 0 HE2 LYS A 28 3.816 -11.959 -0.697 1.00 51.14 H new ATOM 0 HE3 LYS A 28 3.639 -12.133 1.038 1.00 51.14 H new ATOM 0 HZ1 LYS A 28 2.840 -14.129 0.425 1.00 45.13 H new ATOM 0 HZ2 LYS A 28 1.382 -13.278 0.242 1.00 45.13 H new ATOM 0 HZ3 LYS A 28 2.348 -13.608 -1.115 1.00 45.13 H new ATOM 471 N CYS A 29 -0.904 -10.987 1.298 1.00 64.42 N ATOM 472 CA CYS A 29 -0.947 -11.434 2.700 1.00 72.51 C ATOM 473 C CYS A 29 -2.186 -10.903 3.454 1.00 73.24 C ATOM 474 O CYS A 29 -2.688 -11.563 4.375 1.00 62.10 O ATOM 475 CB CYS A 29 0.343 -10.959 3.361 1.00 35.41 C ATOM 476 SG CYS A 29 0.623 -11.593 5.029 1.00 53.14 S ATOM 0 H CYS A 29 -0.612 -10.016 1.187 1.00 64.42 H new ATOM 0 HA CYS A 29 -1.029 -12.520 2.735 1.00 72.51 H new ATOM 0 HB2 CYS A 29 1.184 -11.249 2.732 1.00 35.41 H new ATOM 0 HB3 CYS A 29 0.335 -9.870 3.399 1.00 35.41 H new ATOM 0 HG CYS A 29 -0.445 -12.206 5.445 1.00 53.14 H new ATOM 481 N GLY A 30 -2.672 -9.717 3.048 1.00 13.33 N ATOM 482 CA GLY A 30 -3.849 -9.092 3.654 1.00 40.32 C ATOM 483 C GLY A 30 -3.659 -8.649 5.107 1.00 63.55 C ATOM 484 O GLY A 30 -4.283 -9.208 6.015 1.00 41.12 O ATOM 0 H GLY A 30 -2.258 -9.171 2.293 1.00 13.33 H new ATOM 0 HA2 GLY A 30 -4.131 -8.224 3.057 1.00 40.32 H new ATOM 0 HA3 GLY A 30 -4.681 -9.794 3.608 1.00 40.32 H new ATOM 488 N VAL A 31 -2.763 -7.669 5.327 1.00 3.44 N ATOM 489 CA VAL A 31 -2.707 -6.910 6.596 1.00 12.13 C ATOM 490 C VAL A 31 -3.216 -5.479 6.334 1.00 64.34 C ATOM 491 O VAL A 31 -2.892 -4.917 5.285 1.00 23.12 O ATOM 492 CB VAL A 31 -1.255 -6.861 7.229 1.00 10.44 C ATOM 493 CG1 VAL A 31 -0.245 -6.089 6.359 1.00 24.01 C ATOM 494 CG2 VAL A 31 -1.288 -6.286 8.657 1.00 32.05 C ATOM 0 H VAL A 31 -2.065 -7.382 4.641 1.00 3.44 H new ATOM 0 HA VAL A 31 -3.339 -7.425 7.320 1.00 12.13 H new ATOM 0 HB VAL A 31 -0.910 -7.894 7.274 1.00 10.44 H new ATOM 0 HG11 VAL A 31 0.730 -6.091 6.846 1.00 24.01 H new ATOM 0 HG12 VAL A 31 -0.164 -6.568 5.383 1.00 24.01 H new ATOM 0 HG13 VAL A 31 -0.585 -5.061 6.232 1.00 24.01 H new ATOM 0 HG21 VAL A 31 -0.277 -6.265 9.064 1.00 32.05 H new ATOM 0 HG22 VAL A 31 -1.690 -5.273 8.632 1.00 32.05 H new ATOM 0 HG23 VAL A 31 -1.920 -6.912 9.287 1.00 32.05 H new ATOM 504 N PRO A 32 -4.072 -4.890 7.234 1.00 62.51 N ATOM 505 CA PRO A 32 -4.475 -3.473 7.118 1.00 55.23 C ATOM 506 C PRO A 32 -3.268 -2.509 7.038 1.00 61.30 C ATOM 507 O PRO A 32 -2.252 -2.703 7.723 1.00 0.31 O ATOM 508 CB PRO A 32 -5.311 -3.218 8.401 1.00 54.12 C ATOM 509 CG PRO A 32 -5.824 -4.574 8.797 1.00 55.44 C ATOM 510 CD PRO A 32 -4.747 -5.557 8.390 1.00 31.23 C ATOM 0 HA PRO A 32 -5.030 -3.288 6.198 1.00 55.23 H new ATOM 0 HB2 PRO A 32 -4.701 -2.779 9.191 1.00 54.12 H new ATOM 0 HB3 PRO A 32 -6.130 -2.525 8.209 1.00 54.12 H new ATOM 0 HG2 PRO A 32 -6.013 -4.623 9.869 1.00 55.44 H new ATOM 0 HG3 PRO A 32 -6.766 -4.797 8.297 1.00 55.44 H new ATOM 0 HD2 PRO A 32 -4.049 -5.746 9.206 1.00 31.23 H new ATOM 0 HD3 PRO A 32 -5.171 -6.519 8.104 1.00 31.23 H new ATOM 518 N LYS A 33 -3.409 -1.483 6.183 1.00 61.13 N ATOM 519 CA LYS A 33 -2.477 -0.357 6.079 1.00 75.43 C ATOM 520 C LYS A 33 -2.340 0.306 7.453 1.00 62.44 C ATOM 521 O LYS A 33 -1.242 0.543 7.924 1.00 72.55 O ATOM 522 CB LYS A 33 -3.030 0.665 5.048 1.00 43.41 C ATOM 523 CG LYS A 33 -2.254 2.012 4.968 1.00 13.02 C ATOM 524 CD LYS A 33 -3.162 3.213 4.638 1.00 32.03 C ATOM 525 CE LYS A 33 -4.224 3.460 5.731 1.00 25.01 C ATOM 526 NZ LYS A 33 -3.611 3.769 7.049 1.00 0.13 N ATOM 0 H LYS A 33 -4.192 -1.415 5.533 1.00 61.13 H new ATOM 0 HA LYS A 33 -1.499 -0.706 5.749 1.00 75.43 H new ATOM 0 HB2 LYS A 33 -3.024 0.201 4.062 1.00 43.41 H new ATOM 0 HB3 LYS A 33 -4.071 0.878 5.293 1.00 43.41 H new ATOM 0 HG2 LYS A 33 -1.753 2.193 5.919 1.00 13.02 H new ATOM 0 HG3 LYS A 33 -1.476 1.932 4.208 1.00 13.02 H new ATOM 0 HD2 LYS A 33 -2.550 4.107 4.520 1.00 32.03 H new ATOM 0 HD3 LYS A 33 -3.659 3.039 3.684 1.00 32.03 H new ATOM 0 HE2 LYS A 33 -4.868 4.286 5.429 1.00 25.01 H new ATOM 0 HE3 LYS A 33 -4.858 2.579 5.825 1.00 25.01 H new ATOM 0 HZ1 LYS A 33 -4.106 3.240 7.795 1.00 0.13 H new ATOM 0 HZ2 LYS A 33 -2.608 3.495 7.038 1.00 0.13 H new ATOM 0 HZ3 LYS A 33 -3.689 4.789 7.238 1.00 0.13 H new ATOM 540 N SER A 34 -3.498 0.539 8.091 1.00 61.21 N ATOM 541 CA SER A 34 -3.598 1.171 9.406 1.00 70.41 C ATOM 542 C SER A 34 -2.947 0.315 10.523 1.00 11.10 C ATOM 543 O SER A 34 -2.625 0.828 11.597 1.00 31.32 O ATOM 544 CB SER A 34 -5.086 1.426 9.703 1.00 10.34 C ATOM 545 OG SER A 34 -5.665 2.191 8.660 1.00 15.10 O ATOM 0 H SER A 34 -4.404 0.287 7.696 1.00 61.21 H new ATOM 0 HA SER A 34 -3.048 2.112 9.390 1.00 70.41 H new ATOM 0 HB2 SER A 34 -5.613 0.477 9.804 1.00 10.34 H new ATOM 0 HB3 SER A 34 -5.191 1.952 10.652 1.00 10.34 H new ATOM 0 HG SER A 34 -6.612 2.347 8.856 1.00 15.10 H new ATOM 551 N GLU A 35 -2.774 -1.000 10.260 1.00 55.02 N ATOM 552 CA GLU A 35 -2.111 -1.937 11.201 1.00 20.23 C ATOM 553 C GLU A 35 -0.603 -2.073 10.867 1.00 10.24 C ATOM 554 O GLU A 35 0.189 -2.496 11.717 1.00 43.44 O ATOM 555 CB GLU A 35 -2.826 -3.321 11.161 1.00 14.24 C ATOM 556 CG GLU A 35 -2.318 -4.364 12.185 1.00 1.22 C ATOM 557 CD GLU A 35 -3.198 -5.623 12.226 1.00 70.44 C ATOM 558 OE1 GLU A 35 -4.249 -5.600 12.905 1.00 2.43 O ATOM 559 OE2 GLU A 35 -2.872 -6.635 11.566 1.00 62.24 O ATOM 0 H GLU A 35 -3.087 -1.442 9.395 1.00 55.02 H new ATOM 0 HA GLU A 35 -2.189 -1.539 12.213 1.00 20.23 H new ATOM 0 HB2 GLU A 35 -3.892 -3.164 11.327 1.00 14.24 H new ATOM 0 HB3 GLU A 35 -2.717 -3.738 10.160 1.00 14.24 H new ATOM 0 HG2 GLU A 35 -1.296 -4.647 11.934 1.00 1.22 H new ATOM 0 HG3 GLU A 35 -2.290 -3.912 13.176 1.00 1.22 H new ATOM 566 N ALA A 36 -0.192 -1.658 9.648 1.00 51.24 N ATOM 567 CA ALA A 36 1.222 -1.729 9.204 1.00 4.35 C ATOM 568 C ALA A 36 1.975 -0.435 9.578 1.00 21.41 C ATOM 569 O ALA A 36 3.036 -0.487 10.204 1.00 22.54 O ATOM 570 CB ALA A 36 1.286 -2.005 7.698 1.00 64.30 C ATOM 0 H ALA A 36 -0.823 -1.267 8.948 1.00 51.24 H new ATOM 0 HA ALA A 36 1.716 -2.553 9.719 1.00 4.35 H new ATOM 0 HB1 ALA A 36 2.328 -2.055 7.381 1.00 64.30 H new ATOM 0 HB2 ALA A 36 0.794 -2.953 7.481 1.00 64.30 H new ATOM 0 HB3 ALA A 36 0.781 -1.203 7.159 1.00 64.30 H new