USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 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 141:sc= -1.33! USER MOD Set 1.2: A 13 ASN : amide:sc= -0.0361 K(o=-5.2,f=-16!) USER MOD Set 1.3: A 15 CYS SG : rot -11:sc= -2.02! USER MOD Set 1.4: A 26 CYS SG : rot -145:sc= -1.86! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.3!) USER MOD Single : A 19 ASN : amide:sc= -4.73! K(o=-4.7!,f=-2.4) USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0325) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 130:sc= -1.21 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.501 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 3.699 4.330 -0.315 1.00 24.44 N ATOM 128 CA ASP A 9 4.196 2.975 -0.020 1.00 42.14 C ATOM 129 C ASP A 9 4.506 2.811 1.473 1.00 23.14 C ATOM 130 O ASP A 9 5.053 3.706 2.126 1.00 44.52 O ATOM 131 CB ASP A 9 5.468 2.621 -0.840 1.00 61.13 C ATOM 132 CG ASP A 9 5.175 2.321 -2.309 1.00 25.24 C ATOM 133 OD1 ASP A 9 4.388 1.389 -2.571 1.00 15.44 O ATOM 134 OD2 ASP A 9 5.735 2.990 -3.199 1.00 14.24 O ATOM 0 HA ASP A 9 3.397 2.291 -0.307 1.00 42.14 H new ATOM 0 HB2 ASP A 9 6.173 3.450 -0.779 1.00 61.13 H new ATOM 0 HB3 ASP A 9 5.953 1.755 -0.389 1.00 61.13 H new ATOM 139 N TRP A 10 4.152 1.641 1.966 1.00 2.15 N ATOM 140 CA TRP A 10 4.317 1.230 3.348 1.00 41.24 C ATOM 141 C TRP A 10 4.881 -0.189 3.334 1.00 41.55 C ATOM 142 O TRP A 10 4.579 -0.976 2.421 1.00 21.30 O ATOM 143 CB TRP A 10 2.955 1.307 4.094 1.00 14.45 C ATOM 144 CG TRP A 10 1.804 0.647 3.354 1.00 1.31 C ATOM 145 CD1 TRP A 10 0.991 1.212 2.392 1.00 23.43 C ATOM 146 CD2 TRP A 10 1.350 -0.711 3.504 1.00 61.15 C ATOM 147 NE1 TRP A 10 0.070 0.294 1.970 1.00 73.32 N ATOM 148 CE2 TRP A 10 0.268 -0.889 2.635 1.00 15.12 C ATOM 149 CE3 TRP A 10 1.751 -1.785 4.301 1.00 75.24 C ATOM 150 CZ2 TRP A 10 -0.414 -2.096 2.531 1.00 31.35 C ATOM 151 CZ3 TRP A 10 1.075 -2.985 4.198 1.00 44.22 C ATOM 152 CH2 TRP A 10 -0.001 -3.130 3.318 1.00 51.50 C ATOM 0 H TRP A 10 3.722 0.918 1.389 1.00 2.15 H new ATOM 0 HA TRP A 10 5.003 1.889 3.880 1.00 41.24 H new ATOM 0 HB2 TRP A 10 3.061 0.837 5.072 1.00 14.45 H new ATOM 0 HB3 TRP A 10 2.708 2.354 4.269 1.00 14.45 H new ATOM 0 HD1 TRP A 10 1.070 2.226 2.028 1.00 23.43 H new ATOM 0 HE1 TRP A 10 -0.652 0.463 1.270 1.00 73.32 H new ATOM 0 HE3 TRP A 10 2.578 -1.679 4.988 1.00 75.24 H new ATOM 0 HZ2 TRP A 10 -1.244 -2.211 1.849 1.00 31.35 H new ATOM 0 HZ3 TRP A 10 1.382 -3.823 4.806 1.00 44.22 H new ATOM 0 HH2 TRP A 10 -0.515 -4.078 3.260 1.00 51.50 H new ATOM 163 N LEU A 11 5.729 -0.494 4.316 1.00 11.40 N ATOM 164 CA LEU A 11 6.316 -1.822 4.478 1.00 55.10 C ATOM 165 C LEU A 11 5.395 -2.607 5.435 1.00 41.20 C ATOM 166 O LEU A 11 4.987 -2.072 6.477 1.00 24.32 O ATOM 167 CB LEU A 11 7.798 -1.702 5.008 1.00 72.42 C ATOM 168 CG LEU A 11 8.826 -2.768 4.485 1.00 3.31 C ATOM 169 CD1 LEU A 11 8.435 -4.197 4.895 1.00 23.34 C ATOM 170 CD2 LEU A 11 8.999 -2.657 2.953 1.00 33.22 C ATOM 0 H LEU A 11 6.029 0.176 5.024 1.00 11.40 H new ATOM 0 HA LEU A 11 6.383 -2.356 3.530 1.00 55.10 H new ATOM 0 HB2 LEU A 11 8.173 -0.712 4.747 1.00 72.42 H new ATOM 0 HB3 LEU A 11 7.775 -1.758 6.096 1.00 72.42 H new ATOM 0 HG LEU A 11 9.785 -2.553 4.956 1.00 3.31 H new ATOM 0 HD11 LEU A 11 9.174 -4.901 4.512 1.00 23.34 H new ATOM 0 HD12 LEU A 11 8.398 -4.266 5.982 1.00 23.34 H new ATOM 0 HD13 LEU A 11 7.456 -4.439 4.482 1.00 23.34 H new ATOM 0 HD21 LEU A 11 9.715 -3.405 2.613 1.00 33.22 H new ATOM 0 HD22 LEU A 11 8.039 -2.826 2.465 1.00 33.22 H new ATOM 0 HD23 LEU A 11 9.365 -1.662 2.699 1.00 33.22 H new ATOM 182 N CYS A 12 5.043 -3.847 5.059 1.00 42.45 N ATOM 183 CA CYS A 12 4.177 -4.714 5.868 1.00 40.24 C ATOM 184 C CYS A 12 4.919 -5.237 7.107 1.00 1.53 C ATOM 185 O CYS A 12 6.149 -5.158 7.218 1.00 24.42 O ATOM 186 CB CYS A 12 3.660 -5.901 5.029 1.00 42.13 C ATOM 187 SG CYS A 12 2.711 -7.112 5.975 1.00 75.20 S ATOM 0 H CYS A 12 5.351 -4.275 4.186 1.00 42.45 H new ATOM 0 HA CYS A 12 3.328 -4.116 6.200 1.00 40.24 H new ATOM 0 HB2 CYS A 12 3.037 -5.517 4.221 1.00 42.13 H new ATOM 0 HB3 CYS A 12 4.510 -6.402 4.566 1.00 42.13 H new ATOM 0 HG CYS A 12 1.706 -7.528 5.263 1.00 75.20 H new ATOM 192 N ASN A 13 4.128 -5.757 8.035 1.00 11.33 N ATOM 193 CA ASN A 13 4.569 -6.318 9.317 1.00 74.31 C ATOM 194 C ASN A 13 4.229 -7.823 9.392 1.00 44.32 C ATOM 195 O ASN A 13 4.896 -8.583 10.107 1.00 1.21 O ATOM 196 CB ASN A 13 3.891 -5.513 10.465 1.00 24.41 C ATOM 197 CG ASN A 13 2.346 -5.472 10.410 1.00 42.25 C ATOM 198 OD1 ASN A 13 1.729 -5.681 9.368 1.00 54.14 O ATOM 199 ND2 ASN A 13 1.724 -5.126 11.521 1.00 11.44 N ATOM 0 H ASN A 13 3.116 -5.804 7.916 1.00 11.33 H new ATOM 0 HA ASN A 13 5.651 -6.233 9.417 1.00 74.31 H new ATOM 0 HB2 ASN A 13 4.194 -5.944 11.419 1.00 24.41 H new ATOM 0 HB3 ASN A 13 4.268 -4.490 10.443 1.00 24.41 H new ATOM 0 HD21 ASN A 13 0.709 -5.027 11.527 1.00 11.44 H new ATOM 0 HD22 ASN A 13 2.258 -4.958 12.373 1.00 11.44 H new ATOM 206 N LYS A 14 3.186 -8.230 8.647 1.00 12.13 N ATOM 207 CA LYS A 14 2.716 -9.628 8.580 1.00 74.54 C ATOM 208 C LYS A 14 3.511 -10.436 7.524 1.00 72.44 C ATOM 209 O LYS A 14 4.178 -11.411 7.885 1.00 52.23 O ATOM 210 CB LYS A 14 1.191 -9.653 8.298 1.00 42.24 C ATOM 211 CG LYS A 14 0.323 -9.036 9.423 1.00 2.45 C ATOM 212 CD LYS A 14 0.358 -9.844 10.742 1.00 61.44 C ATOM 213 CE LYS A 14 -0.260 -11.243 10.584 1.00 43.02 C ATOM 214 NZ LYS A 14 -0.254 -12.001 11.858 1.00 21.45 N ATOM 0 H LYS A 14 2.639 -7.592 8.068 1.00 12.13 H new ATOM 0 HA LYS A 14 2.894 -10.109 9.542 1.00 74.54 H new ATOM 0 HB2 LYS A 14 0.996 -9.116 7.370 1.00 42.24 H new ATOM 0 HB3 LYS A 14 0.880 -10.686 8.140 1.00 42.24 H new ATOM 0 HG2 LYS A 14 0.665 -8.020 9.619 1.00 2.45 H new ATOM 0 HG3 LYS A 14 -0.708 -8.964 9.077 1.00 2.45 H new ATOM 0 HD2 LYS A 14 1.390 -9.941 11.079 1.00 61.44 H new ATOM 0 HD3 LYS A 14 -0.180 -9.296 11.516 1.00 61.44 H new ATOM 0 HE2 LYS A 14 -1.284 -11.148 10.224 1.00 43.02 H new ATOM 0 HE3 LYS A 14 0.293 -11.800 9.828 1.00 43.02 H new ATOM 0 HZ1 LYS A 14 -0.679 -12.938 11.707 1.00 21.45 H new ATOM 0 HZ2 LYS A 14 0.725 -12.115 12.190 1.00 21.45 H new ATOM 0 HZ3 LYS A 14 -0.804 -11.483 12.573 1.00 21.45 H new ATOM 228 N CYS A 15 3.454 -10.045 6.218 1.00 42.21 N ATOM 229 CA CYS A 15 4.283 -10.693 5.175 1.00 31.11 C ATOM 230 C CYS A 15 5.640 -9.984 5.069 1.00 31.24 C ATOM 231 O CYS A 15 6.676 -10.632 4.882 1.00 24.45 O ATOM 232 CB CYS A 15 3.557 -10.681 3.820 1.00 30.44 C ATOM 233 SG CYS A 15 3.012 -9.034 3.289 1.00 74.52 S ATOM 0 H CYS A 15 2.852 -9.297 5.873 1.00 42.21 H new ATOM 0 HA CYS A 15 4.452 -11.732 5.457 1.00 31.11 H new ATOM 0 HB2 CYS A 15 4.220 -11.095 3.061 1.00 30.44 H new ATOM 0 HB3 CYS A 15 2.689 -11.338 3.879 1.00 30.44 H new ATOM 0 HG CYS A 15 3.129 -8.198 4.278 1.00 74.52 H new ATOM 238 N GLY A 16 5.616 -8.654 5.218 1.00 33.34 N ATOM 239 CA GLY A 16 6.820 -7.823 5.158 1.00 3.15 C ATOM 240 C GLY A 16 7.147 -7.356 3.744 1.00 62.11 C ATOM 241 O GLY A 16 8.319 -7.179 3.408 1.00 53.03 O ATOM 0 H GLY A 16 4.760 -8.125 5.384 1.00 33.34 H new ATOM 0 HA2 GLY A 16 6.688 -6.953 5.801 1.00 3.15 H new ATOM 0 HA3 GLY A 16 7.665 -8.387 5.554 1.00 3.15 H new ATOM 245 N VAL A 17 6.104 -7.143 2.919 1.00 42.01 N ATOM 246 CA VAL A 17 6.261 -6.741 1.492 1.00 2.22 C ATOM 247 C VAL A 17 6.114 -5.212 1.291 1.00 72.40 C ATOM 248 O VAL A 17 5.826 -4.462 2.226 1.00 32.33 O ATOM 249 CB VAL A 17 5.232 -7.500 0.561 1.00 54.34 C ATOM 250 CG1 VAL A 17 5.370 -9.033 0.715 1.00 34.51 C ATOM 251 CG2 VAL A 17 3.776 -7.029 0.803 1.00 14.24 C ATOM 0 H VAL A 17 5.132 -7.242 3.212 1.00 42.01 H new ATOM 0 HA VAL A 17 7.274 -7.024 1.208 1.00 2.22 H new ATOM 0 HB VAL A 17 5.476 -7.247 -0.471 1.00 54.34 H new ATOM 0 HG11 VAL A 17 4.651 -9.530 0.064 1.00 34.51 H new ATOM 0 HG12 VAL A 17 6.380 -9.337 0.439 1.00 34.51 H new ATOM 0 HG13 VAL A 17 5.176 -9.314 1.750 1.00 34.51 H new ATOM 0 HG21 VAL A 17 3.102 -7.576 0.143 1.00 14.24 H new ATOM 0 HG22 VAL A 17 3.500 -7.218 1.840 1.00 14.24 H new ATOM 0 HG23 VAL A 17 3.700 -5.962 0.596 1.00 14.24 H new ATOM 261 N GLN A 18 6.340 -4.785 0.040 1.00 54.03 N ATOM 262 CA GLN A 18 6.124 -3.413 -0.439 1.00 12.45 C ATOM 263 C GLN A 18 4.933 -3.442 -1.419 1.00 0.21 C ATOM 264 O GLN A 18 4.903 -4.267 -2.341 1.00 4.00 O ATOM 265 CB GLN A 18 7.448 -2.901 -1.096 1.00 43.21 C ATOM 266 CG GLN A 18 7.424 -1.481 -1.746 1.00 13.24 C ATOM 267 CD GLN A 18 7.063 -1.467 -3.245 1.00 11.25 C ATOM 268 OE1 GLN A 18 7.301 -2.440 -3.968 1.00 70.11 O ATOM 269 NE2 GLN A 18 6.529 -0.358 -3.734 1.00 1.02 N ATOM 0 H GLN A 18 6.690 -5.406 -0.690 1.00 54.03 H new ATOM 0 HA GLN A 18 5.879 -2.722 0.367 1.00 12.45 H new ATOM 0 HB2 GLN A 18 8.228 -2.910 -0.334 1.00 43.21 H new ATOM 0 HB3 GLN A 18 7.743 -3.618 -1.862 1.00 43.21 H new ATOM 0 HG2 GLN A 18 6.707 -0.861 -1.207 1.00 13.24 H new ATOM 0 HG3 GLN A 18 8.403 -1.020 -1.617 1.00 13.24 H new ATOM 0 HE21 GLN A 18 6.341 0.433 -3.117 1.00 1.02 H new ATOM 0 HE22 GLN A 18 6.305 -0.295 -4.727 1.00 1.02 H new ATOM 278 N ASN A 19 3.947 -2.558 -1.205 1.00 52.10 N ATOM 279 CA ASN A 19 2.666 -2.551 -1.959 1.00 14.44 C ATOM 280 C ASN A 19 2.776 -1.622 -3.196 1.00 23.34 C ATOM 281 O ASN A 19 3.877 -1.336 -3.647 1.00 54.32 O ATOM 282 CB ASN A 19 1.532 -2.121 -0.989 1.00 41.31 C ATOM 283 CG ASN A 19 1.534 -0.622 -0.685 1.00 41.24 C ATOM 284 OD1 ASN A 19 0.706 0.130 -1.201 1.00 23.13 O ATOM 285 ND2 ASN A 19 2.482 -0.181 0.114 1.00 53.41 N ATOM 0 H ASN A 19 4.008 -1.821 -0.503 1.00 52.10 H new ATOM 0 HA ASN A 19 2.435 -3.546 -2.341 1.00 14.44 H new ATOM 0 HB2 ASN A 19 0.570 -2.396 -1.421 1.00 41.31 H new ATOM 0 HB3 ASN A 19 1.632 -2.674 -0.055 1.00 41.31 H new ATOM 0 HD21 ASN A 19 2.549 0.815 0.325 1.00 53.41 H new ATOM 0 HD22 ASN A 19 3.150 -0.835 0.523 1.00 53.41 H new ATOM 292 N PHE A 20 1.634 -1.170 -3.756 1.00 31.15 N ATOM 293 CA PHE A 20 1.611 -0.304 -4.961 1.00 62.15 C ATOM 294 C PHE A 20 1.105 1.122 -4.600 1.00 40.14 C ATOM 295 O PHE A 20 0.349 1.733 -5.363 1.00 42.44 O ATOM 296 CB PHE A 20 0.759 -0.993 -6.075 1.00 45.04 C ATOM 297 CG PHE A 20 0.844 -0.335 -7.461 1.00 20.44 C ATOM 298 CD1 PHE A 20 2.081 -0.016 -8.022 1.00 63.33 C ATOM 299 CD2 PHE A 20 -0.309 -0.015 -8.181 1.00 32.51 C ATOM 300 CE1 PHE A 20 2.160 0.592 -9.263 1.00 20.54 C ATOM 301 CE2 PHE A 20 -0.227 0.593 -9.418 1.00 2.41 C ATOM 302 CZ PHE A 20 1.007 0.898 -9.958 1.00 65.03 C ATOM 0 H PHE A 20 0.707 -1.391 -3.392 1.00 31.15 H new ATOM 0 HA PHE A 20 2.621 -0.177 -5.352 1.00 62.15 H new ATOM 0 HB2 PHE A 20 1.076 -2.032 -6.163 1.00 45.04 H new ATOM 0 HB3 PHE A 20 -0.284 -1.004 -5.758 1.00 45.04 H new ATOM 0 HD1 PHE A 20 2.987 -0.246 -7.482 1.00 63.33 H new ATOM 0 HD2 PHE A 20 -1.278 -0.246 -7.765 1.00 32.51 H new ATOM 0 HE1 PHE A 20 3.125 0.827 -9.688 1.00 20.54 H new ATOM 0 HE2 PHE A 20 -1.128 0.830 -9.964 1.00 2.41 H new ATOM 0 HZ PHE A 20 1.070 1.376 -10.924 1.00 65.03 H new ATOM 312 N LYS A 21 1.539 1.635 -3.406 1.00 50.14 N ATOM 313 CA LYS A 21 1.228 3.000 -2.838 1.00 1.53 C ATOM 314 C LYS A 21 -0.264 3.419 -2.967 1.00 71.33 C ATOM 315 O LYS A 21 -0.592 4.616 -3.040 1.00 24.22 O ATOM 316 CB LYS A 21 2.171 4.101 -3.440 1.00 14.44 C ATOM 317 CG LYS A 21 2.023 4.359 -4.957 1.00 41.11 C ATOM 318 CD LYS A 21 2.665 5.680 -5.418 1.00 33.22 C ATOM 319 CE LYS A 21 2.503 5.929 -6.925 1.00 14.31 C ATOM 320 NZ LYS A 21 1.083 6.115 -7.319 1.00 22.21 N ATOM 0 H LYS A 21 2.139 1.092 -2.784 1.00 50.14 H new ATOM 0 HA LYS A 21 1.422 2.914 -1.769 1.00 1.53 H new ATOM 0 HB2 LYS A 21 1.988 5.037 -2.912 1.00 14.44 H new ATOM 0 HB3 LYS A 21 3.204 3.818 -3.238 1.00 14.44 H new ATOM 0 HG2 LYS A 21 2.477 3.533 -5.504 1.00 41.11 H new ATOM 0 HG3 LYS A 21 0.964 4.369 -5.215 1.00 41.11 H new ATOM 0 HD2 LYS A 21 2.217 6.507 -4.868 1.00 33.22 H new ATOM 0 HD3 LYS A 21 3.726 5.669 -5.169 1.00 33.22 H new ATOM 0 HE2 LYS A 21 3.074 6.813 -7.208 1.00 14.31 H new ATOM 0 HE3 LYS A 21 2.923 5.088 -7.477 1.00 14.31 H new ATOM 0 HZ1 LYS A 21 1.032 6.363 -8.328 1.00 22.21 H new ATOM 0 HZ2 LYS A 21 0.558 5.233 -7.153 1.00 22.21 H new ATOM 0 HZ3 LYS A 21 0.663 6.879 -6.753 1.00 22.21 H new ATOM 334 N ARG A 22 -1.154 2.433 -2.943 1.00 22.24 N ATOM 335 CA ARG A 22 -2.603 2.636 -3.096 1.00 33.34 C ATOM 336 C ARG A 22 -3.332 1.435 -2.508 1.00 43.23 C ATOM 337 O ARG A 22 -4.446 1.568 -1.998 1.00 41.24 O ATOM 338 CB ARG A 22 -2.999 2.874 -4.584 1.00 33.33 C ATOM 339 CG ARG A 22 -4.509 3.139 -4.825 1.00 32.15 C ATOM 340 CD ARG A 22 -5.022 4.390 -4.085 1.00 22.54 C ATOM 341 NE ARG A 22 -6.471 4.596 -4.259 1.00 44.51 N ATOM 342 CZ ARG A 22 -7.040 5.593 -4.960 1.00 52.24 C ATOM 343 NH1 ARG A 22 -6.302 6.514 -5.576 1.00 61.44 N ATOM 344 NH2 ARG A 22 -8.355 5.672 -5.034 1.00 52.43 N ATOM 0 H ARG A 22 -0.893 1.455 -2.815 1.00 22.24 H new ATOM 0 HA ARG A 22 -2.896 3.536 -2.555 1.00 33.34 H new ATOM 0 HB2 ARG A 22 -2.431 3.723 -4.964 1.00 33.33 H new ATOM 0 HB3 ARG A 22 -2.700 2.003 -5.168 1.00 33.33 H new ATOM 0 HG2 ARG A 22 -4.686 3.257 -5.894 1.00 32.15 H new ATOM 0 HG3 ARG A 22 -5.082 2.270 -4.501 1.00 32.15 H new ATOM 0 HD2 ARG A 22 -4.797 4.297 -3.023 1.00 22.54 H new ATOM 0 HD3 ARG A 22 -4.488 5.268 -4.449 1.00 22.54 H new ATOM 0 HE ARG A 22 -7.095 3.926 -3.810 1.00 44.51 H new ATOM 0 HH11 ARG A 22 -5.284 6.472 -5.522 1.00 61.44 H new ATOM 0 HH12 ARG A 22 -6.754 7.262 -6.102 1.00 61.44 H new ATOM 0 HH21 ARG A 22 -8.935 4.979 -4.561 1.00 52.43 H new ATOM 0 HH22 ARG A 22 -8.792 6.426 -5.564 1.00 52.43 H new ATOM 358 N ARG A 23 -2.682 0.257 -2.609 1.00 24.25 N ATOM 359 CA ARG A 23 -3.067 -0.945 -1.865 1.00 74.44 C ATOM 360 C ARG A 23 -3.142 -0.613 -0.375 1.00 24.13 C ATOM 361 O ARG A 23 -2.108 -0.383 0.257 1.00 54.14 O ATOM 362 CB ARG A 23 -2.048 -2.082 -2.096 1.00 71.31 C ATOM 363 CG ARG A 23 -2.044 -2.655 -3.518 1.00 44.21 C ATOM 364 CD ARG A 23 -1.055 -3.803 -3.666 1.00 72.24 C ATOM 365 NE ARG A 23 -1.110 -4.401 -5.011 1.00 33.30 N ATOM 366 CZ ARG A 23 -0.056 -4.673 -5.800 1.00 23.34 C ATOM 367 NH1 ARG A 23 1.190 -4.397 -5.401 1.00 33.44 N ATOM 368 NH2 ARG A 23 -0.255 -5.241 -6.976 1.00 33.14 N ATOM 0 H ARG A 23 -1.872 0.120 -3.214 1.00 24.25 H new ATOM 0 HA ARG A 23 -4.042 -1.281 -2.219 1.00 74.44 H new ATOM 0 HB2 ARG A 23 -1.050 -1.710 -1.865 1.00 71.31 H new ATOM 0 HB3 ARG A 23 -2.258 -2.889 -1.394 1.00 71.31 H new ATOM 0 HG2 ARG A 23 -3.045 -3.004 -3.771 1.00 44.21 H new ATOM 0 HG3 ARG A 23 -1.792 -1.866 -4.226 1.00 44.21 H new ATOM 0 HD2 ARG A 23 -0.046 -3.441 -3.470 1.00 72.24 H new ATOM 0 HD3 ARG A 23 -1.270 -4.567 -2.919 1.00 72.24 H new ATOM 0 HE ARG A 23 -2.034 -4.630 -5.378 1.00 33.30 H new ATOM 0 HH11 ARG A 23 1.351 -3.974 -4.487 1.00 33.44 H new ATOM 0 HH12 ARG A 23 1.980 -4.609 -6.011 1.00 33.44 H new ATOM 0 HH21 ARG A 23 -1.202 -5.469 -7.278 1.00 33.14 H new ATOM 0 HH22 ARG A 23 0.538 -5.451 -7.582 1.00 33.14 H new ATOM 382 N GLU A 24 -4.371 -0.478 0.141 1.00 73.41 N ATOM 383 CA GLU A 24 -4.598 -0.294 1.573 1.00 12.41 C ATOM 384 C GLU A 24 -4.088 -1.529 2.308 1.00 24.51 C ATOM 385 O GLU A 24 -3.299 -1.417 3.223 1.00 63.32 O ATOM 386 CB GLU A 24 -6.093 -0.021 1.870 1.00 42.31 C ATOM 387 CG GLU A 24 -6.467 0.094 3.372 1.00 3.42 C ATOM 388 CD GLU A 24 -5.678 1.168 4.154 1.00 35.04 C ATOM 389 OE1 GLU A 24 -5.550 2.314 3.662 1.00 12.20 O ATOM 390 OE2 GLU A 24 -5.207 0.881 5.279 1.00 23.04 O ATOM 0 H GLU A 24 -5.224 -0.493 -0.418 1.00 73.41 H new ATOM 0 HA GLU A 24 -4.050 0.580 1.925 1.00 12.41 H new ATOM 0 HB2 GLU A 24 -6.382 0.904 1.370 1.00 42.31 H new ATOM 0 HB3 GLU A 24 -6.685 -0.821 1.427 1.00 42.31 H new ATOM 0 HG2 GLU A 24 -7.531 0.315 3.451 1.00 3.42 H new ATOM 0 HG3 GLU A 24 -6.306 -0.874 3.848 1.00 3.42 H new ATOM 397 N LYS A 25 -4.505 -2.703 1.841 1.00 5.42 N ATOM 398 CA LYS A 25 -4.033 -3.990 2.367 1.00 73.55 C ATOM 399 C LYS A 25 -2.931 -4.561 1.457 1.00 21.24 C ATOM 400 O LYS A 25 -2.805 -4.145 0.302 1.00 4.12 O ATOM 401 CB LYS A 25 -5.219 -4.971 2.462 1.00 44.12 C ATOM 402 CG LYS A 25 -6.439 -4.444 3.268 1.00 51.34 C ATOM 403 CD LYS A 25 -7.716 -5.283 3.022 1.00 15.44 C ATOM 404 CE LYS A 25 -8.157 -5.247 1.547 1.00 25.04 C ATOM 405 NZ LYS A 25 -9.335 -6.109 1.286 1.00 2.25 N ATOM 0 H LYS A 25 -5.183 -2.793 1.084 1.00 5.42 H new ATOM 0 HA LYS A 25 -3.613 -3.844 3.362 1.00 73.55 H new ATOM 0 HB2 LYS A 25 -5.548 -5.220 1.453 1.00 44.12 H new ATOM 0 HB3 LYS A 25 -4.871 -5.896 2.921 1.00 44.12 H new ATOM 0 HG2 LYS A 25 -6.200 -4.454 4.331 1.00 51.34 H new ATOM 0 HG3 LYS A 25 -6.631 -3.407 2.994 1.00 51.34 H new ATOM 0 HD2 LYS A 25 -7.534 -6.315 3.321 1.00 15.44 H new ATOM 0 HD3 LYS A 25 -8.523 -4.907 3.651 1.00 15.44 H new ATOM 0 HE2 LYS A 25 -8.393 -4.220 1.266 1.00 25.04 H new ATOM 0 HE3 LYS A 25 -7.329 -5.568 0.915 1.00 25.04 H new ATOM 0 HZ1 LYS A 25 -9.592 -6.050 0.280 1.00 2.25 H new ATOM 0 HZ2 LYS A 25 -9.105 -7.094 1.527 1.00 2.25 H new ATOM 0 HZ3 LYS A 25 -10.135 -5.788 1.867 1.00 2.25 H new ATOM 419 N CYS A 26 -2.140 -5.514 1.990 1.00 35.24 N ATOM 420 CA CYS A 26 -1.069 -6.203 1.234 1.00 30.21 C ATOM 421 C CYS A 26 -1.636 -6.974 0.019 1.00 1.22 C ATOM 422 O CYS A 26 -2.811 -7.359 0.008 1.00 41.30 O ATOM 423 CB CYS A 26 -0.296 -7.159 2.165 1.00 5.34 C ATOM 424 SG CYS A 26 0.937 -6.324 3.195 1.00 42.52 S ATOM 0 H CYS A 26 -2.224 -5.829 2.956 1.00 35.24 H new ATOM 0 HA CYS A 26 -0.386 -5.444 0.852 1.00 30.21 H new ATOM 0 HB2 CYS A 26 -1.005 -7.678 2.810 1.00 5.34 H new ATOM 0 HB3 CYS A 26 0.201 -7.919 1.561 1.00 5.34 H new ATOM 0 HG CYS A 26 1.963 -7.105 3.363 1.00 42.52 H new ATOM 429 N PHE A 27 -0.765 -7.248 -0.974 1.00 65.10 N ATOM 430 CA PHE A 27 -1.176 -7.805 -2.292 1.00 61.52 C ATOM 431 C PHE A 27 -1.371 -9.338 -2.262 1.00 11.43 C ATOM 432 O PHE A 27 -1.636 -9.961 -3.298 1.00 24.14 O ATOM 433 CB PHE A 27 -0.145 -7.375 -3.380 1.00 51.53 C ATOM 434 CG PHE A 27 1.207 -8.114 -3.430 1.00 3.21 C ATOM 435 CD1 PHE A 27 2.264 -7.743 -2.595 1.00 14.00 C ATOM 436 CD2 PHE A 27 1.423 -9.156 -4.337 1.00 71.42 C ATOM 437 CE1 PHE A 27 3.483 -8.391 -2.668 1.00 30.33 C ATOM 438 CE2 PHE A 27 2.645 -9.796 -4.409 1.00 3.50 C ATOM 439 CZ PHE A 27 3.671 -9.419 -3.570 1.00 71.13 C ATOM 0 H PHE A 27 0.240 -7.092 -0.892 1.00 65.10 H new ATOM 0 HA PHE A 27 -2.154 -7.393 -2.542 1.00 61.52 H new ATOM 0 HB2 PHE A 27 -0.622 -7.486 -4.354 1.00 51.53 H new ATOM 0 HB3 PHE A 27 0.060 -6.313 -3.244 1.00 51.53 H new ATOM 0 HD1 PHE A 27 2.127 -6.941 -1.885 1.00 14.00 H new ATOM 0 HD2 PHE A 27 0.622 -9.465 -4.992 1.00 71.42 H new ATOM 0 HE1 PHE A 27 4.291 -8.092 -2.017 1.00 30.33 H new ATOM 0 HE2 PHE A 27 2.796 -10.592 -5.123 1.00 3.50 H new ATOM 0 HZ PHE A 27 4.622 -9.928 -3.618 1.00 71.13 H new ATOM 449 N LYS A 28 -1.259 -9.919 -1.061 1.00 33.11 N ATOM 450 CA LYS A 28 -1.293 -11.366 -0.846 1.00 45.55 C ATOM 451 C LYS A 28 -1.729 -11.664 0.596 1.00 14.23 C ATOM 452 O LYS A 28 -2.677 -12.422 0.820 1.00 3.55 O ATOM 453 CB LYS A 28 0.115 -11.983 -1.142 1.00 13.45 C ATOM 454 CG LYS A 28 1.333 -11.089 -0.733 1.00 2.03 C ATOM 455 CD LYS A 28 2.618 -11.905 -0.454 1.00 73.24 C ATOM 456 CE LYS A 28 3.057 -12.771 -1.654 1.00 45.42 C ATOM 457 NZ LYS A 28 4.269 -13.580 -1.346 1.00 23.44 N ATOM 0 H LYS A 28 -1.140 -9.386 -0.199 1.00 33.11 H new ATOM 0 HA LYS A 28 -2.014 -11.818 -1.527 1.00 45.55 H new ATOM 0 HB2 LYS A 28 0.193 -12.937 -0.620 1.00 13.45 H new ATOM 0 HB3 LYS A 28 0.183 -12.197 -2.209 1.00 13.45 H new ATOM 0 HG2 LYS A 28 1.532 -10.370 -1.528 1.00 2.03 H new ATOM 0 HG3 LYS A 28 1.073 -10.516 0.157 1.00 2.03 H new ATOM 0 HD2 LYS A 28 3.426 -11.222 -0.192 1.00 73.24 H new ATOM 0 HD3 LYS A 28 2.452 -12.549 0.410 1.00 73.24 H new ATOM 0 HE2 LYS A 28 2.241 -13.435 -1.939 1.00 45.42 H new ATOM 0 HE3 LYS A 28 3.259 -12.128 -2.510 1.00 45.42 H new ATOM 0 HZ1 LYS A 28 4.529 -14.146 -2.179 1.00 23.44 H new ATOM 0 HZ2 LYS A 28 5.056 -12.946 -1.099 1.00 23.44 H new ATOM 0 HZ3 LYS A 28 4.070 -14.213 -0.545 1.00 23.44 H new ATOM 471 N CYS A 29 -1.019 -11.044 1.562 1.00 64.04 N ATOM 472 CA CYS A 29 -1.169 -11.325 2.991 1.00 0.34 C ATOM 473 C CYS A 29 -2.552 -10.898 3.520 1.00 72.23 C ATOM 474 O CYS A 29 -3.379 -11.761 3.837 1.00 63.40 O ATOM 475 CB CYS A 29 -0.041 -10.615 3.732 1.00 34.32 C ATOM 476 SG CYS A 29 -0.011 -10.900 5.520 1.00 52.43 S ATOM 0 H CYS A 29 -0.320 -10.328 1.362 1.00 64.04 H new ATOM 0 HA CYS A 29 -1.105 -12.400 3.160 1.00 0.34 H new ATOM 0 HB2 CYS A 29 0.911 -10.937 3.311 1.00 34.32 H new ATOM 0 HB3 CYS A 29 -0.124 -9.543 3.550 1.00 34.32 H new ATOM 0 HG CYS A 29 1.186 -11.256 5.883 1.00 52.43 H new ATOM 481 N GLY A 30 -2.797 -9.571 3.618 1.00 13.12 N ATOM 482 CA GLY A 30 -4.125 -9.055 3.974 1.00 45.32 C ATOM 483 C GLY A 30 -4.116 -7.874 4.949 1.00 0.53 C ATOM 484 O GLY A 30 -5.144 -7.194 5.074 1.00 72.55 O ATOM 0 H GLY A 30 -2.095 -8.849 3.456 1.00 13.12 H new ATOM 0 HA2 GLY A 30 -4.637 -8.750 3.061 1.00 45.32 H new ATOM 0 HA3 GLY A 30 -4.708 -9.865 4.412 1.00 45.32 H new ATOM 488 N VAL A 31 -2.986 -7.644 5.668 1.00 75.12 N ATOM 489 CA VAL A 31 -2.900 -6.549 6.669 1.00 45.35 C ATOM 490 C VAL A 31 -3.048 -5.162 5.988 1.00 25.31 C ATOM 491 O VAL A 31 -2.418 -4.916 4.952 1.00 64.42 O ATOM 492 CB VAL A 31 -1.565 -6.595 7.514 1.00 62.54 C ATOM 493 CG1 VAL A 31 -0.315 -6.380 6.635 1.00 12.40 C ATOM 494 CG2 VAL A 31 -1.603 -5.592 8.700 1.00 41.32 C ATOM 0 H VAL A 31 -2.133 -8.195 5.575 1.00 75.12 H new ATOM 0 HA VAL A 31 -3.728 -6.702 7.361 1.00 45.35 H new ATOM 0 HB VAL A 31 -1.492 -7.598 7.934 1.00 62.54 H new ATOM 0 HG11 VAL A 31 0.579 -6.420 7.258 1.00 12.40 H new ATOM 0 HG12 VAL A 31 -0.264 -7.162 5.877 1.00 12.40 H new ATOM 0 HG13 VAL A 31 -0.375 -5.406 6.148 1.00 12.40 H new ATOM 0 HG21 VAL A 31 -0.668 -5.652 9.258 1.00 41.32 H new ATOM 0 HG22 VAL A 31 -1.732 -4.580 8.317 1.00 41.32 H new ATOM 0 HG23 VAL A 31 -2.435 -5.839 9.359 1.00 41.32 H new ATOM 504 N PRO A 32 -3.938 -4.260 6.514 1.00 63.24 N ATOM 505 CA PRO A 32 -4.045 -2.883 6.004 1.00 11.33 C ATOM 506 C PRO A 32 -2.876 -1.987 6.473 1.00 12.52 C ATOM 507 O PRO A 32 -2.181 -2.302 7.445 1.00 42.13 O ATOM 508 CB PRO A 32 -5.398 -2.407 6.578 1.00 41.35 C ATOM 509 CG PRO A 32 -5.533 -3.154 7.869 1.00 73.24 C ATOM 510 CD PRO A 32 -4.926 -4.519 7.605 1.00 72.32 C ATOM 0 HA PRO A 32 -3.995 -2.832 4.916 1.00 11.33 H new ATOM 0 HB2 PRO A 32 -5.405 -1.329 6.739 1.00 41.35 H new ATOM 0 HB3 PRO A 32 -6.220 -2.633 5.899 1.00 41.35 H new ATOM 0 HG2 PRO A 32 -5.012 -2.641 8.677 1.00 73.24 H new ATOM 0 HG3 PRO A 32 -6.578 -3.239 8.167 1.00 73.24 H new ATOM 0 HD2 PRO A 32 -4.443 -4.922 8.495 1.00 72.32 H new ATOM 0 HD3 PRO A 32 -5.682 -5.241 7.298 1.00 72.32 H new ATOM 518 N LYS A 33 -2.718 -0.853 5.777 1.00 45.34 N ATOM 519 CA LYS A 33 -1.728 0.192 6.102 1.00 60.34 C ATOM 520 C LYS A 33 -2.048 0.790 7.479 1.00 33.01 C ATOM 521 O LYS A 33 -1.155 1.079 8.276 1.00 3.14 O ATOM 522 CB LYS A 33 -1.752 1.321 5.040 1.00 4.23 C ATOM 523 CG LYS A 33 -0.727 2.450 5.301 1.00 75.21 C ATOM 524 CD LYS A 33 -0.947 3.702 4.428 1.00 25.30 C ATOM 525 CE LYS A 33 -2.275 4.406 4.743 1.00 62.11 C ATOM 526 NZ LYS A 33 -2.447 5.660 3.957 1.00 23.40 N ATOM 0 H LYS A 33 -3.283 -0.629 4.958 1.00 45.34 H new ATOM 0 HA LYS A 33 -0.737 -0.262 6.111 1.00 60.34 H new ATOM 0 HB2 LYS A 33 -1.558 0.887 4.059 1.00 4.23 H new ATOM 0 HB3 LYS A 33 -2.752 1.753 5.006 1.00 4.23 H new ATOM 0 HG2 LYS A 33 -0.776 2.737 6.351 1.00 75.21 H new ATOM 0 HG3 LYS A 33 0.277 2.065 5.122 1.00 75.21 H new ATOM 0 HD2 LYS A 33 -0.123 4.399 4.582 1.00 25.30 H new ATOM 0 HD3 LYS A 33 -0.930 3.416 3.376 1.00 25.30 H new ATOM 0 HE2 LYS A 33 -3.103 3.729 4.530 1.00 62.11 H new ATOM 0 HE3 LYS A 33 -2.318 4.637 5.807 1.00 62.11 H new ATOM 0 HZ1 LYS A 33 -3.356 6.101 4.202 1.00 23.40 H new ATOM 0 HZ2 LYS A 33 -1.672 6.318 4.179 1.00 23.40 H new ATOM 0 HZ3 LYS A 33 -2.432 5.438 2.941 1.00 23.40 H new ATOM 540 N SER A 34 -3.358 0.898 7.741 1.00 51.14 N ATOM 541 CA SER A 34 -3.924 1.410 8.991 1.00 53.14 C ATOM 542 C SER A 34 -3.515 0.571 10.226 1.00 22.33 C ATOM 543 O SER A 34 -3.737 0.999 11.354 1.00 42.21 O ATOM 544 CB SER A 34 -5.461 1.449 8.845 1.00 31.10 C ATOM 545 OG SER A 34 -5.972 0.206 8.407 1.00 51.34 O ATOM 0 H SER A 34 -4.072 0.622 7.067 1.00 51.14 H new ATOM 0 HA SER A 34 -3.526 2.410 9.164 1.00 53.14 H new ATOM 0 HB2 SER A 34 -5.912 1.712 9.802 1.00 31.10 H new ATOM 0 HB3 SER A 34 -5.740 2.228 8.136 1.00 31.10 H new ATOM 0 HG SER A 34 -6.947 0.263 8.326 1.00 51.34 H new ATOM 551 N GLU A 35 -2.937 -0.627 10.002 1.00 10.12 N ATOM 552 CA GLU A 35 -2.424 -1.500 11.083 1.00 1.03 C ATOM 553 C GLU A 35 -0.937 -1.886 10.830 1.00 71.30 C ATOM 554 O GLU A 35 -0.255 -2.379 11.737 1.00 43.42 O ATOM 555 CB GLU A 35 -3.351 -2.749 11.211 1.00 71.45 C ATOM 556 CG GLU A 35 -3.074 -3.668 12.430 1.00 22.44 C ATOM 557 CD GLU A 35 -3.115 -2.930 13.789 1.00 74.35 C ATOM 558 OE1 GLU A 35 -4.212 -2.528 14.225 1.00 75.13 O ATOM 559 OE2 GLU A 35 -2.053 -2.737 14.424 1.00 43.50 O ATOM 0 H GLU A 35 -2.812 -1.018 9.068 1.00 10.12 H new ATOM 0 HA GLU A 35 -2.441 -0.963 12.031 1.00 1.03 H new ATOM 0 HB2 GLU A 35 -4.385 -2.408 11.264 1.00 71.45 H new ATOM 0 HB3 GLU A 35 -3.257 -3.343 10.302 1.00 71.45 H new ATOM 0 HG2 GLU A 35 -3.809 -4.472 12.441 1.00 22.44 H new ATOM 0 HG3 GLU A 35 -2.095 -4.132 12.308 1.00 22.44 H new ATOM 566 N ALA A 36 -0.434 -1.632 9.604 1.00 54.21 N ATOM 567 CA ALA A 36 0.983 -1.882 9.235 1.00 3.21 C ATOM 568 C ALA A 36 1.899 -0.782 9.799 1.00 24.33 C ATOM 569 O ALA A 36 3.043 -1.050 10.194 1.00 61.00 O ATOM 570 CB ALA A 36 1.132 -1.975 7.711 1.00 3.33 C ATOM 0 H ALA A 36 -0.993 -1.249 8.842 1.00 54.21 H new ATOM 0 HA ALA A 36 1.285 -2.833 9.673 1.00 3.21 H new ATOM 0 HB1 ALA A 36 2.176 -2.158 7.458 1.00 3.33 H new ATOM 0 HB2 ALA A 36 0.518 -2.793 7.335 1.00 3.33 H new ATOM 0 HB3 ALA A 36 0.807 -1.039 7.256 1.00 3.33 H new