USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 CYS SG : rot 140:sc= 0.727 USER MOD Set 1.2: A 17 CYS SG : rot -39:sc= -4.3! USER MOD Set 1.3: A 21 ASN : amide:sc= -5.95! C(o=-14!,f=-19!) USER MOD Set 1.4: A 28 CYS SG : rot -2:sc= -2.86! USER MOD Set 1.5: A 31 CYS SG : rot -44:sc= -1.9 USER MOD Single : A 11 THR OG1 : rot -26:sc= 0.149 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0.047 (180deg=0.0308) USER MOD Single : A 33 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 1.517 4.306 6.971 1.00 0.00 N ATOM 109 CA THR A 11 2.169 3.003 6.932 1.00 0.00 C ATOM 110 C THR A 11 1.164 1.878 7.148 1.00 0.00 C ATOM 111 O THR A 11 0.113 2.081 7.757 1.00 0.00 O ATOM 112 CB THR A 11 3.278 2.898 7.996 1.00 0.00 C ATOM 113 OG1 THR A 11 2.762 3.267 9.279 1.00 0.00 O ATOM 114 CG2 THR A 11 4.456 3.792 7.641 1.00 0.00 C ATOM 0 HA THR A 11 2.615 2.902 5.942 1.00 0.00 H new ATOM 0 HB THR A 11 3.624 1.865 8.027 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.998 3.870 9.163 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.226 3.701 8.407 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.865 3.489 6.677 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.122 4.828 7.584 1.00 0.00 H new ATOM 122 N TRP A 12 1.492 0.693 6.648 1.00 0.00 N ATOM 123 CA TRP A 12 0.617 -0.465 6.788 1.00 0.00 C ATOM 124 C TRP A 12 1.353 -1.628 7.444 1.00 0.00 C ATOM 125 O TRP A 12 2.469 -1.969 7.051 1.00 0.00 O ATOM 126 CB TRP A 12 0.079 -0.892 5.421 1.00 0.00 C ATOM 127 CG TRP A 12 1.136 -0.958 4.361 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.687 0.095 3.686 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.768 -2.137 3.852 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.623 -0.360 2.789 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.692 -1.726 2.872 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.645 -3.501 4.131 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.486 -2.630 2.171 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.432 -4.397 3.434 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.344 -3.959 2.464 1.00 0.00 C ATOM 0 H TRP A 12 2.358 0.508 6.142 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.219 -0.182 7.428 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.394 -1.870 5.514 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.696 -0.192 5.108 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.425 1.132 3.836 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.177 0.224 2.163 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.947 -3.848 4.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.189 -2.294 1.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.343 -5.453 3.640 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.946 -4.685 1.938 1.00 0.00 H new ATOM 146 N ASP A 13 0.722 -2.233 8.444 1.00 0.00 N ATOM 147 CA ASP A 13 1.317 -3.360 9.153 1.00 0.00 C ATOM 148 C ASP A 13 1.411 -4.584 8.248 1.00 0.00 C ATOM 149 O ASP A 13 0.431 -4.977 7.614 1.00 0.00 O ATOM 150 CB ASP A 13 0.499 -3.694 10.401 1.00 0.00 C ATOM 151 CG ASP A 13 -0.070 -2.457 11.069 1.00 0.00 C ATOM 152 OD1 ASP A 13 0.677 -1.469 11.223 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.264 -2.478 11.436 1.00 0.00 O ATOM 0 H ASP A 13 -0.201 -1.962 8.782 1.00 0.00 H new ATOM 0 HA ASP A 13 2.325 -3.076 9.454 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.317 -4.364 10.129 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.128 -4.230 11.111 1.00 0.00 H new ATOM 158 N CYS A 14 2.596 -5.183 8.193 1.00 0.00 N ATOM 159 CA CYS A 14 2.819 -6.362 7.364 1.00 0.00 C ATOM 160 C CYS A 14 2.209 -7.603 8.009 1.00 0.00 C ATOM 161 O CYS A 14 1.831 -7.585 9.181 1.00 0.00 O ATOM 162 CB CYS A 14 4.317 -6.575 7.138 1.00 0.00 C ATOM 163 SG CYS A 14 4.712 -7.551 5.651 1.00 0.00 S ATOM 0 H CYS A 14 3.417 -4.871 8.713 1.00 0.00 H new ATOM 0 HA CYS A 14 2.333 -6.198 6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.804 -5.603 7.062 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.738 -7.075 8.010 1.00 0.00 H new ATOM 0 HG CYS A 14 5.749 -7.038 5.058 1.00 0.00 H new ATOM 168 N ASP A 15 2.117 -8.680 7.236 1.00 0.00 N ATOM 169 CA ASP A 15 1.555 -9.931 7.732 1.00 0.00 C ATOM 170 C ASP A 15 2.608 -11.034 7.743 1.00 0.00 C ATOM 171 O ASP A 15 2.588 -11.919 8.598 1.00 0.00 O ATOM 172 CB ASP A 15 0.363 -10.355 6.871 1.00 0.00 C ATOM 173 CG ASP A 15 0.730 -10.506 5.408 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.181 -11.604 5.021 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.568 -9.526 4.651 1.00 0.00 O ATOM 0 H ASP A 15 2.424 -8.712 6.264 1.00 0.00 H new ATOM 0 HA ASP A 15 1.216 -9.768 8.755 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.032 -11.300 7.243 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.433 -9.617 6.969 1.00 0.00 H new ATOM 180 N THR A 16 3.529 -10.975 6.785 1.00 0.00 N ATOM 181 CA THR A 16 4.590 -11.970 6.683 1.00 0.00 C ATOM 182 C THR A 16 5.652 -11.753 7.754 1.00 0.00 C ATOM 183 O THR A 16 5.875 -12.614 8.605 1.00 0.00 O ATOM 184 CB THR A 16 5.260 -11.935 5.296 1.00 0.00 C ATOM 185 OG1 THR A 16 4.292 -12.208 4.277 1.00 0.00 O ATOM 186 CG2 THR A 16 6.389 -12.952 5.216 1.00 0.00 C ATOM 0 H THR A 16 3.561 -10.249 6.069 1.00 0.00 H new ATOM 0 HA THR A 16 4.125 -12.945 6.830 1.00 0.00 H new ATOM 0 HB THR A 16 5.677 -10.940 5.143 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.726 -12.182 3.399 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.848 -12.910 4.228 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.138 -12.724 5.974 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.991 -13.952 5.389 1.00 0.00 H new ATOM 194 N CYS A 17 6.305 -10.596 7.707 1.00 0.00 N ATOM 195 CA CYS A 17 7.345 -10.265 8.674 1.00 0.00 C ATOM 196 C CYS A 17 6.802 -9.344 9.763 1.00 0.00 C ATOM 197 O CYS A 17 7.380 -9.235 10.845 1.00 0.00 O ATOM 198 CB CYS A 17 8.530 -9.599 7.972 1.00 0.00 C ATOM 199 SG CYS A 17 8.164 -7.946 7.301 1.00 0.00 S ATOM 0 H CYS A 17 6.132 -9.872 7.009 1.00 0.00 H new ATOM 0 HA CYS A 17 7.681 -11.191 9.140 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.357 -9.518 8.677 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.866 -10.243 7.159 1.00 0.00 H new ATOM 0 HG CYS A 17 6.968 -7.939 6.792 1.00 0.00 H new ATOM 204 N LEU A 18 5.688 -8.682 9.469 1.00 0.00 N ATOM 205 CA LEU A 18 5.065 -7.770 10.422 1.00 0.00 C ATOM 206 C LEU A 18 5.953 -6.556 10.673 1.00 0.00 C ATOM 207 O LEU A 18 6.121 -6.121 11.812 1.00 0.00 O ATOM 208 CB LEU A 18 4.785 -8.492 11.741 1.00 0.00 C ATOM 209 CG LEU A 18 4.006 -9.804 11.635 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.274 -10.683 12.847 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.516 -9.530 11.493 1.00 0.00 C ATOM 0 H LEU A 18 5.198 -8.760 8.578 1.00 0.00 H new ATOM 0 HA LEU A 18 4.122 -7.427 9.996 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.738 -8.697 12.230 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.232 -7.815 12.392 1.00 0.00 H new ATOM 0 HG LEU A 18 4.344 -10.334 10.745 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.711 -11.612 12.754 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.339 -10.908 12.905 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.964 -10.160 13.752 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.978 -10.475 11.419 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.163 -8.979 12.364 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.339 -8.940 10.594 1.00 0.00 H new ATOM 223 N VAL A 19 6.519 -6.011 9.600 1.00 0.00 N ATOM 224 CA VAL A 19 7.387 -4.844 9.703 1.00 0.00 C ATOM 225 C VAL A 19 6.657 -3.576 9.273 1.00 0.00 C ATOM 226 O VAL A 19 5.800 -3.611 8.391 1.00 0.00 O ATOM 227 CB VAL A 19 8.654 -5.010 8.844 1.00 0.00 C ATOM 228 CG1 VAL A 19 8.336 -4.787 7.374 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.744 -4.057 9.313 1.00 0.00 C ATOM 0 H VAL A 19 6.392 -6.359 8.650 1.00 0.00 H new ATOM 0 HA VAL A 19 7.676 -4.756 10.750 1.00 0.00 H new ATOM 0 HB VAL A 19 9.020 -6.030 8.961 1.00 0.00 H new ATOM 0 HG11 VAL A 19 9.244 -4.909 6.783 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.591 -5.513 7.049 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.945 -3.779 7.235 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.632 -4.188 8.695 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.390 -3.029 9.227 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.991 -4.270 10.353 1.00 0.00 H new ATOM 239 N GLN A 20 7.004 -2.458 9.903 1.00 0.00 N ATOM 240 CA GLN A 20 6.381 -1.179 9.585 1.00 0.00 C ATOM 241 C GLN A 20 6.905 -0.632 8.261 1.00 0.00 C ATOM 242 O GLN A 20 8.040 -0.165 8.177 1.00 0.00 O ATOM 243 CB GLN A 20 6.640 -0.169 10.705 1.00 0.00 C ATOM 244 CG GLN A 20 5.812 1.100 10.583 1.00 0.00 C ATOM 245 CD GLN A 20 6.379 2.246 11.398 1.00 0.00 C ATOM 246 OE1 GLN A 20 5.870 2.572 12.471 1.00 0.00 O ATOM 247 NE2 GLN A 20 7.438 2.866 10.891 1.00 0.00 N ATOM 0 H GLN A 20 7.712 -2.412 10.636 1.00 0.00 H new ATOM 0 HA GLN A 20 5.307 -1.340 9.491 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.428 -0.641 11.664 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.697 0.096 10.707 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.759 1.396 9.535 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.792 0.897 10.909 1.00 0.00 H new ATOM 0 HE21 GLN A 20 7.828 2.563 9.998 1.00 0.00 H new ATOM 0 HE22 GLN A 20 7.862 3.645 11.394 1.00 0.00 H new ATOM 256 N ASN A 21 6.070 -0.695 7.229 1.00 0.00 N ATOM 257 CA ASN A 21 6.449 -0.207 5.908 1.00 0.00 C ATOM 258 C ASN A 21 5.641 1.031 5.532 1.00 0.00 C ATOM 259 O ASN A 21 4.563 1.272 6.077 1.00 0.00 O ATOM 260 CB ASN A 21 6.243 -1.302 4.859 1.00 0.00 C ATOM 261 CG ASN A 21 6.777 -2.647 5.313 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.963 -2.940 5.161 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.901 -3.471 5.875 1.00 0.00 N ATOM 0 H ASN A 21 5.127 -1.079 7.282 1.00 0.00 H new ATOM 0 HA ASN A 21 7.504 0.065 5.938 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.180 -1.393 4.637 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.739 -1.012 3.933 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.202 -4.389 6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.927 -3.186 5.980 1.00 0.00 H new ATOM 270 N LYS A 22 6.169 1.814 4.598 1.00 0.00 N ATOM 271 CA LYS A 22 5.498 3.027 4.147 1.00 0.00 C ATOM 272 C LYS A 22 4.379 2.697 3.164 1.00 0.00 C ATOM 273 O LYS A 22 4.404 1.674 2.479 1.00 0.00 O ATOM 274 CB LYS A 22 6.503 3.977 3.491 1.00 0.00 C ATOM 275 CG LYS A 22 7.572 4.484 4.444 1.00 0.00 C ATOM 276 CD LYS A 22 8.698 5.180 3.699 1.00 0.00 C ATOM 277 CE LYS A 22 9.464 6.130 4.607 1.00 0.00 C ATOM 278 NZ LYS A 22 10.781 6.511 4.027 1.00 0.00 N ATOM 0 H LYS A 22 7.061 1.630 4.138 1.00 0.00 H new ATOM 0 HA LYS A 22 5.061 3.515 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.984 3.465 2.658 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.966 4.829 3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.125 5.175 5.159 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.975 3.649 5.017 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.381 4.435 3.291 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.289 5.734 2.854 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.869 7.027 4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.617 5.659 5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.272 7.159 4.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.359 5.658 3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.634 6.983 3.112 1.00 0.00 H new ATOM 292 N PRO A 23 3.374 3.582 3.090 1.00 0.00 N ATOM 293 CA PRO A 23 2.229 3.406 2.192 1.00 0.00 C ATOM 294 C PRO A 23 2.612 3.570 0.725 1.00 0.00 C ATOM 295 O PRO A 23 1.960 3.019 -0.161 1.00 0.00 O ATOM 296 CB PRO A 23 1.268 4.517 2.621 1.00 0.00 C ATOM 297 CG PRO A 23 2.142 5.561 3.227 1.00 0.00 C ATOM 298 CD PRO A 23 3.279 4.823 3.877 1.00 0.00 C ATOM 0 HA PRO A 23 1.804 2.405 2.264 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.713 4.911 1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.534 4.150 3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.509 6.252 2.468 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.592 6.154 3.958 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.205 5.396 3.837 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.076 4.618 4.928 1.00 0.00 H new ATOM 306 N GLU A 24 3.673 4.332 0.477 1.00 0.00 N ATOM 307 CA GLU A 24 4.141 4.568 -0.884 1.00 0.00 C ATOM 308 C GLU A 24 4.758 3.303 -1.474 1.00 0.00 C ATOM 309 O GLU A 24 4.592 3.013 -2.659 1.00 0.00 O ATOM 310 CB GLU A 24 5.164 5.705 -0.905 1.00 0.00 C ATOM 311 CG GLU A 24 6.416 5.413 -0.095 1.00 0.00 C ATOM 312 CD GLU A 24 7.395 6.571 -0.095 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.997 7.685 0.302 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.560 6.361 -0.493 1.00 0.00 O ATOM 0 H GLU A 24 4.224 4.796 1.199 1.00 0.00 H new ATOM 0 HA GLU A 24 3.282 4.851 -1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.449 5.907 -1.938 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.696 6.611 -0.520 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.134 5.181 0.932 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.907 4.527 -0.499 1.00 0.00 H new ATOM 321 N ALA A 25 5.471 2.554 -0.639 1.00 0.00 N ATOM 322 CA ALA A 25 6.112 1.320 -1.077 1.00 0.00 C ATOM 323 C ALA A 25 5.076 0.288 -1.511 1.00 0.00 C ATOM 324 O ALA A 25 4.291 -0.197 -0.696 1.00 0.00 O ATOM 325 CB ALA A 25 6.987 0.758 0.033 1.00 0.00 C ATOM 0 H ALA A 25 5.619 2.780 0.344 1.00 0.00 H new ATOM 0 HA ALA A 25 6.740 1.550 -1.938 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.460 -0.163 -0.307 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.756 1.485 0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.373 0.549 0.909 1.00 0.00 H new ATOM 331 N ILE A 26 5.081 -0.042 -2.797 1.00 0.00 N ATOM 332 CA ILE A 26 4.142 -1.017 -3.339 1.00 0.00 C ATOM 333 C ILE A 26 4.252 -2.351 -2.607 1.00 0.00 C ATOM 334 O ILE A 26 3.265 -3.070 -2.453 1.00 0.00 O ATOM 335 CB ILE A 26 4.376 -1.249 -4.843 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.671 -2.033 -5.065 1.00 0.00 C ATOM 337 CG2 ILE A 26 4.420 0.079 -5.583 1.00 0.00 C ATOM 338 CD1 ILE A 26 6.920 -1.233 -4.765 1.00 0.00 C ATOM 0 H ILE A 26 5.725 0.351 -3.484 1.00 0.00 H new ATOM 0 HA ILE A 26 3.143 -0.607 -3.195 1.00 0.00 H new ATOM 0 HB ILE A 26 3.547 -1.835 -5.239 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.660 -2.923 -4.436 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.707 -2.374 -6.100 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.586 -0.102 -6.645 1.00 0.00 H new ATOM 0 HG22 ILE A 26 3.474 0.603 -5.448 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.232 0.689 -5.187 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.800 -1.851 -4.944 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.955 -0.356 -5.412 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.906 -0.914 -3.723 1.00 0.00 H new ATOM 350 N LYS A 27 5.459 -2.674 -2.156 1.00 0.00 N ATOM 351 CA LYS A 27 5.700 -3.920 -1.437 1.00 0.00 C ATOM 352 C LYS A 27 6.498 -3.667 -0.163 1.00 0.00 C ATOM 353 O LYS A 27 6.941 -2.547 0.093 1.00 0.00 O ATOM 354 CB LYS A 27 6.446 -4.913 -2.331 1.00 0.00 C ATOM 355 CG LYS A 27 7.958 -4.795 -2.241 1.00 0.00 C ATOM 356 CD LYS A 27 8.628 -5.213 -3.538 1.00 0.00 C ATOM 357 CE LYS A 27 8.250 -6.634 -3.929 1.00 0.00 C ATOM 358 NZ LYS A 27 9.128 -7.165 -5.008 1.00 0.00 N ATOM 0 H LYS A 27 6.287 -2.090 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 27 4.734 -4.344 -1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.152 -5.927 -2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.139 -4.760 -3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.230 -3.766 -2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.324 -5.417 -1.424 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.341 -4.527 -4.335 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.710 -5.140 -3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.317 -7.281 -3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.212 -6.655 -4.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.729 -8.053 -5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.191 -6.469 -5.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.078 -7.345 -4.625 1.00 0.00 H new ATOM 372 N CYS A 28 6.680 -4.715 0.634 1.00 0.00 N ATOM 373 CA CYS A 28 7.426 -4.607 1.882 1.00 0.00 C ATOM 374 C CYS A 28 8.914 -4.401 1.610 1.00 0.00 C ATOM 375 O CYS A 28 9.373 -4.535 0.476 1.00 0.00 O ATOM 376 CB CYS A 28 7.221 -5.862 2.733 1.00 0.00 C ATOM 377 SG CYS A 28 7.635 -5.642 4.493 1.00 0.00 S ATOM 0 H CYS A 28 6.321 -5.649 0.437 1.00 0.00 H new ATOM 0 HA CYS A 28 7.051 -3.741 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.181 -6.177 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.831 -6.668 2.325 1.00 0.00 H new ATOM 0 HG CYS A 28 8.085 -4.438 4.686 1.00 0.00 H new ATOM 382 N VAL A 29 9.662 -4.075 2.659 1.00 0.00 N ATOM 383 CA VAL A 29 11.097 -3.852 2.535 1.00 0.00 C ATOM 384 C VAL A 29 11.887 -5.037 3.079 1.00 0.00 C ATOM 385 O VAL A 29 12.985 -5.332 2.609 1.00 0.00 O ATOM 386 CB VAL A 29 11.533 -2.575 3.278 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.280 -2.713 4.771 1.00 0.00 C ATOM 388 CG2 VAL A 29 12.998 -2.272 3.002 1.00 0.00 C ATOM 0 H VAL A 29 9.298 -3.959 3.605 1.00 0.00 H new ATOM 0 HA VAL A 29 11.308 -3.736 1.472 1.00 0.00 H new ATOM 0 HB VAL A 29 10.938 -1.740 2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.594 -1.801 5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.217 -2.878 4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.847 -3.559 5.160 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.289 -1.367 3.535 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.612 -3.106 3.341 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.144 -2.126 1.932 1.00 0.00 H new ATOM 398 N ALA A 30 11.319 -5.714 4.071 1.00 0.00 N ATOM 399 CA ALA A 30 11.968 -6.869 4.678 1.00 0.00 C ATOM 400 C ALA A 30 11.680 -8.140 3.885 1.00 0.00 C ATOM 401 O ALA A 30 12.577 -8.716 3.268 1.00 0.00 O ATOM 402 CB ALA A 30 11.516 -7.032 6.122 1.00 0.00 C ATOM 0 H ALA A 30 10.410 -5.482 4.472 1.00 0.00 H new ATOM 0 HA ALA A 30 13.044 -6.698 4.664 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.009 -7.899 6.562 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.779 -6.139 6.689 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.436 -7.176 6.151 1.00 0.00 H new ATOM 408 N CYS A 31 10.424 -8.573 3.907 1.00 0.00 N ATOM 409 CA CYS A 31 10.017 -9.776 3.192 1.00 0.00 C ATOM 410 C CYS A 31 9.705 -9.462 1.732 1.00 0.00 C ATOM 411 O CYS A 31 9.662 -10.357 0.889 1.00 0.00 O ATOM 412 CB CYS A 31 8.794 -10.405 3.862 1.00 0.00 C ATOM 413 SG CYS A 31 7.304 -9.358 3.821 1.00 0.00 S ATOM 0 H CYS A 31 9.670 -8.108 4.413 1.00 0.00 H new ATOM 0 HA CYS A 31 10.845 -10.484 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.572 -11.353 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.038 -10.631 4.900 1.00 0.00 H new ATOM 0 HG CYS A 31 7.625 -8.134 4.119 1.00 0.00 H new ATOM 418 N GLU A 32 9.487 -8.183 1.441 1.00 0.00 N ATOM 419 CA GLU A 32 9.178 -7.750 0.083 1.00 0.00 C ATOM 420 C GLU A 32 7.878 -8.382 -0.406 1.00 0.00 C ATOM 421 O GLU A 32 7.776 -8.810 -1.556 1.00 0.00 O ATOM 422 CB GLU A 32 10.323 -8.115 -0.865 1.00 0.00 C ATOM 423 CG GLU A 32 11.452 -7.098 -0.875 1.00 0.00 C ATOM 424 CD GLU A 32 12.368 -7.256 -2.073 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.852 -7.455 -3.192 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.601 -7.179 -1.891 1.00 0.00 O ATOM 0 H GLU A 32 9.519 -7.429 2.127 1.00 0.00 H new ATOM 0 HA GLU A 32 9.055 -6.667 0.093 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.724 -9.088 -0.580 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.928 -8.217 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.031 -6.093 -0.874 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.036 -7.199 0.040 1.00 0.00 H new ATOM 433 N THR A 33 6.885 -8.436 0.476 1.00 0.00 N ATOM 434 CA THR A 33 5.592 -9.016 0.136 1.00 0.00 C ATOM 435 C THR A 33 4.702 -8.000 -0.570 1.00 0.00 C ATOM 436 O THR A 33 4.676 -6.817 -0.228 1.00 0.00 O ATOM 437 CB THR A 33 4.863 -9.536 1.389 1.00 0.00 C ATOM 438 OG1 THR A 33 3.737 -10.334 1.005 1.00 0.00 O ATOM 439 CG2 THR A 33 4.397 -8.381 2.263 1.00 0.00 C ATOM 0 H THR A 33 6.952 -8.085 1.431 1.00 0.00 H new ATOM 0 HA THR A 33 5.788 -9.852 -0.535 1.00 0.00 H new ATOM 0 HB THR A 33 5.562 -10.145 1.962 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.280 -10.662 1.807 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.885 -8.773 3.142 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.259 -7.792 2.578 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.713 -7.749 1.697 1.00 0.00 H new ATOM 447 N PRO A 34 3.954 -8.468 -1.580 1.00 0.00 N ATOM 448 CA PRO A 34 3.048 -7.615 -2.356 1.00 0.00 C ATOM 449 C PRO A 34 1.841 -7.162 -1.542 1.00 0.00 C ATOM 450 O PRO A 34 1.129 -7.980 -0.959 1.00 0.00 O ATOM 451 CB PRO A 34 2.607 -8.522 -3.507 1.00 0.00 C ATOM 452 CG PRO A 34 2.759 -9.906 -2.980 1.00 0.00 C ATOM 453 CD PRO A 34 3.935 -9.866 -2.043 1.00 0.00 C ATOM 0 HA PRO A 34 3.533 -6.695 -2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.576 -8.320 -3.797 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.223 -8.366 -4.392 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.856 -10.227 -2.460 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.929 -10.615 -3.790 1.00 0.00 H new ATOM 0 HD2 PRO A 34 3.812 -10.562 -1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.862 -10.134 -2.550 1.00 0.00 H new ATOM 461 N LYS A 35 1.615 -5.853 -1.506 1.00 0.00 N ATOM 462 CA LYS A 35 0.492 -5.290 -0.765 1.00 0.00 C ATOM 463 C LYS A 35 -0.836 -5.757 -1.352 1.00 0.00 C ATOM 464 O LYS A 35 -1.027 -5.790 -2.568 1.00 0.00 O ATOM 465 CB LYS A 35 0.560 -3.761 -0.781 1.00 0.00 C ATOM 466 CG LYS A 35 -0.186 -3.107 0.369 1.00 0.00 C ATOM 467 CD LYS A 35 -0.132 -1.591 0.279 1.00 0.00 C ATOM 468 CE LYS A 35 -0.798 -0.938 1.480 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.226 0.458 1.186 1.00 0.00 N ATOM 0 H LYS A 35 2.195 -5.162 -1.982 1.00 0.00 H new ATOM 0 HA LYS A 35 0.556 -5.640 0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.605 -3.452 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.150 -3.397 -1.723 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.225 -3.436 0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.246 -3.432 1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.906 -1.266 0.216 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.625 -1.262 -0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.664 -1.528 1.780 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.106 -0.936 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.675 0.868 2.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.396 1.028 0.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.906 0.454 0.399 1.00 0.00 H new