USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 13 CYS SG : rot -109:sc= -1.41 USER MOD Set 1.2: A 16 CYS SG : rot -56:sc= -2.91 USER MOD Set 1.3: A 27 CYS SG : rot 133:sc= -3.44! USER MOD Set 1.4: A 30 CYS SG : rot -81:sc= -2.66! USER MOD Single : A 12 GLN : amide:sc= -4.23! C(o=-4.2!,f=-7.3!) USER MOD Single : A 17 THR OG1 : rot -6:sc= 0.554 USER MOD Single : A 20 ASN : amide:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 5:sc= 0.251 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.316 0.738 2.433 1.00 0.00 N ATOM 81 CA VAL A 9 -8.321 1.430 1.622 1.00 0.00 C ATOM 82 C VAL A 9 -7.251 0.464 1.124 1.00 0.00 C ATOM 83 O VAL A 9 -7.272 -0.723 1.446 1.00 0.00 O ATOM 84 CB VAL A 9 -7.643 2.565 2.413 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.400 3.872 2.224 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.547 2.203 3.887 1.00 0.00 C ATOM 0 HA VAL A 9 -8.849 1.856 0.769 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.632 2.699 2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.907 4.663 2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.412 4.136 1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.423 3.755 2.580 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.066 3.016 4.431 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.548 2.041 4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.959 1.292 4.000 1.00 0.00 H new ATOM 96 N GLY A 10 -6.315 0.983 0.335 1.00 0.00 N ATOM 97 CA GLY A 10 -5.249 0.153 -0.196 1.00 0.00 C ATOM 98 C GLY A 10 -5.659 -0.581 -1.457 1.00 0.00 C ATOM 99 O GLY A 10 -6.841 -0.849 -1.671 1.00 0.00 O ATOM 0 H GLY A 10 -6.276 1.963 0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.380 0.775 -0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.946 -0.571 0.560 1.00 0.00 H new ATOM 103 N TRP A 11 -4.681 -0.906 -2.295 1.00 0.00 N ATOM 104 CA TRP A 11 -4.947 -1.612 -3.543 1.00 0.00 C ATOM 105 C TRP A 11 -4.650 -3.101 -3.400 1.00 0.00 C ATOM 106 O TRP A 11 -3.507 -3.494 -3.166 1.00 0.00 O ATOM 107 CB TRP A 11 -4.109 -1.019 -4.677 1.00 0.00 C ATOM 108 CG TRP A 11 -2.649 -0.928 -4.352 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.009 0.112 -3.741 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.647 -1.914 -4.623 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.669 -0.168 -3.616 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.423 -1.406 -4.148 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.667 -3.179 -5.218 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.769 -2.118 -4.253 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.483 -3.884 -5.321 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.721 -3.353 -4.840 1.00 0.00 C ATOM 0 H TRP A 11 -3.697 -0.692 -2.133 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.004 -1.493 -3.781 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.237 -1.629 -5.571 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.484 -0.023 -4.914 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.486 1.021 -3.405 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.029 0.446 -3.196 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.591 -3.597 -5.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.698 -1.710 -3.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.486 -4.861 -5.780 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.629 -3.930 -4.934 1.00 0.00 H new ATOM 127 N GLN A 12 -5.684 -3.923 -3.542 1.00 0.00 N ATOM 128 CA GLN A 12 -5.532 -5.368 -3.428 1.00 0.00 C ATOM 129 C GLN A 12 -4.653 -5.913 -4.548 1.00 0.00 C ATOM 130 O GLN A 12 -5.038 -5.895 -5.718 1.00 0.00 O ATOM 131 CB GLN A 12 -6.901 -6.050 -3.460 1.00 0.00 C ATOM 132 CG GLN A 12 -7.010 -7.239 -2.518 1.00 0.00 C ATOM 133 CD GLN A 12 -8.424 -7.458 -2.017 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.215 -6.519 -1.925 1.00 0.00 O ATOM 135 NE2 GLN A 12 -8.750 -8.703 -1.690 1.00 0.00 N ATOM 0 H GLN A 12 -6.636 -3.613 -3.736 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.049 -5.583 -2.475 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.668 -5.320 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.109 -6.382 -4.477 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.667 -8.137 -3.031 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.347 -7.086 -1.667 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.063 -9.451 -1.782 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.688 -8.911 -1.347 1.00 0.00 H new ATOM 144 N CYS A 13 -3.470 -6.397 -4.184 1.00 0.00 N ATOM 145 CA CYS A 13 -2.535 -6.947 -5.158 1.00 0.00 C ATOM 146 C CYS A 13 -3.275 -7.726 -6.242 1.00 0.00 C ATOM 147 O CYS A 13 -4.080 -8.614 -5.963 1.00 0.00 O ATOM 148 CB CYS A 13 -1.520 -7.857 -4.464 1.00 0.00 C ATOM 149 SG CYS A 13 0.077 -7.986 -5.331 1.00 0.00 S ATOM 0 H CYS A 13 -3.136 -6.419 -3.220 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.007 -6.117 -5.627 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.344 -7.484 -3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.949 -8.854 -4.366 1.00 0.00 H new ATOM 0 HG CYS A 13 0.192 -9.170 -5.855 1.00 0.00 H new ATOM 154 N PRO A 14 -2.995 -7.387 -7.509 1.00 0.00 N ATOM 155 CA PRO A 14 -3.622 -8.042 -8.661 1.00 0.00 C ATOM 156 C PRO A 14 -3.147 -9.480 -8.838 1.00 0.00 C ATOM 157 O PRO A 14 -3.498 -10.144 -9.813 1.00 0.00 O ATOM 158 CB PRO A 14 -3.174 -7.181 -9.845 1.00 0.00 C ATOM 159 CG PRO A 14 -1.901 -6.552 -9.396 1.00 0.00 C ATOM 160 CD PRO A 14 -2.045 -6.337 -7.915 1.00 0.00 C ATOM 0 HA PRO A 14 -4.704 -8.111 -8.552 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.023 -7.786 -10.739 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.922 -6.428 -10.092 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.049 -7.195 -9.616 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.729 -5.608 -9.912 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.090 -6.438 -7.399 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.426 -5.341 -7.689 1.00 0.00 H new ATOM 168 N GLY A 15 -2.348 -9.957 -7.889 1.00 0.00 N ATOM 169 CA GLY A 15 -1.839 -11.314 -7.959 1.00 0.00 C ATOM 170 C GLY A 15 -2.205 -12.135 -6.738 1.00 0.00 C ATOM 171 O GLY A 15 -2.680 -13.264 -6.860 1.00 0.00 O ATOM 0 H GLY A 15 -2.044 -9.427 -7.072 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.233 -11.801 -8.851 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.754 -11.287 -8.063 1.00 0.00 H new ATOM 175 N CYS A 16 -1.983 -11.567 -5.558 1.00 0.00 N ATOM 176 CA CYS A 16 -2.290 -12.253 -4.308 1.00 0.00 C ATOM 177 C CYS A 16 -3.444 -11.569 -3.581 1.00 0.00 C ATOM 178 O CYS A 16 -3.745 -11.889 -2.431 1.00 0.00 O ATOM 179 CB CYS A 16 -1.055 -12.291 -3.406 1.00 0.00 C ATOM 180 SG CYS A 16 -0.454 -10.648 -2.899 1.00 0.00 S ATOM 0 H CYS A 16 -1.591 -10.633 -5.441 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.589 -13.274 -4.547 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.288 -12.872 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.253 -12.814 -3.927 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.206 -9.932 -3.955 1.00 0.00 H new ATOM 185 N THR A 17 -4.088 -10.625 -4.261 1.00 0.00 N ATOM 186 CA THR A 17 -5.208 -9.895 -3.681 1.00 0.00 C ATOM 187 C THR A 17 -4.879 -9.413 -2.272 1.00 0.00 C ATOM 188 O THR A 17 -5.698 -9.527 -1.360 1.00 0.00 O ATOM 189 CB THR A 17 -6.479 -10.763 -3.631 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.330 -11.794 -2.649 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.762 -11.387 -4.989 1.00 0.00 C ATOM 0 H THR A 17 -3.853 -10.348 -5.214 1.00 0.00 H new ATOM 0 HA THR A 17 -5.391 -9.034 -4.323 1.00 0.00 H new ATOM 0 HB THR A 17 -7.319 -10.123 -3.361 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.417 -11.777 -2.292 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.664 -11.996 -4.929 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.904 -10.599 -5.729 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.921 -12.014 -5.284 1.00 0.00 H new ATOM 199 N PHE A 18 -3.677 -8.874 -2.101 1.00 0.00 N ATOM 200 CA PHE A 18 -3.240 -8.375 -0.803 1.00 0.00 C ATOM 201 C PHE A 18 -3.489 -6.874 -0.685 1.00 0.00 C ATOM 202 O PHE A 18 -2.799 -6.069 -1.311 1.00 0.00 O ATOM 203 CB PHE A 18 -1.755 -8.675 -0.590 1.00 0.00 C ATOM 204 CG PHE A 18 -1.267 -8.339 0.790 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.093 -7.019 1.175 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.983 -9.342 1.702 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.643 -6.707 2.444 1.00 0.00 C ATOM 208 CE2 PHE A 18 -0.533 -9.036 2.973 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.364 -7.717 3.344 1.00 0.00 C ATOM 0 H PHE A 18 -2.988 -8.772 -2.846 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.820 -8.884 -0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.575 -9.733 -0.783 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.171 -8.114 -1.320 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.311 -6.225 0.476 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.115 -10.375 1.417 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.510 -5.675 2.732 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.314 -9.827 3.674 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.014 -7.475 4.337 1.00 0.00 H new ATOM 219 N ILE A 19 -4.480 -6.506 0.120 1.00 0.00 N ATOM 220 CA ILE A 19 -4.820 -5.103 0.321 1.00 0.00 C ATOM 221 C ILE A 19 -3.598 -4.296 0.745 1.00 0.00 C ATOM 222 O ILE A 19 -3.374 -4.070 1.934 1.00 0.00 O ATOM 223 CB ILE A 19 -5.925 -4.937 1.381 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.243 -5.525 0.872 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.097 -3.469 1.741 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.865 -4.728 -0.253 1.00 0.00 C ATOM 0 H ILE A 19 -5.062 -7.160 0.644 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.186 -4.728 -0.635 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.631 -5.479 2.280 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.069 -6.545 0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.950 -5.582 1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.881 -3.368 2.491 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.160 -3.080 2.141 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.373 -2.906 0.850 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.796 -5.203 -0.564 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.071 -3.714 0.090 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.177 -4.692 -1.097 1.00 0.00 H new ATOM 238 N ASN A 20 -2.811 -3.864 -0.235 1.00 0.00 N ATOM 239 CA ASN A 20 -1.612 -3.080 0.038 1.00 0.00 C ATOM 240 C ASN A 20 -1.946 -1.597 0.156 1.00 0.00 C ATOM 241 O ASN A 20 -2.616 -1.028 -0.707 1.00 0.00 O ATOM 242 CB ASN A 20 -0.576 -3.294 -1.068 1.00 0.00 C ATOM 243 CG ASN A 20 0.164 -4.609 -0.920 1.00 0.00 C ATOM 244 OD1 ASN A 20 1.099 -4.722 -0.127 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.252 -5.612 -1.685 1.00 0.00 N ATOM 0 H ASN A 20 -2.982 -4.043 -1.224 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.196 -3.417 0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.073 -3.267 -2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.141 -2.473 -1.054 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.208 -6.521 -1.629 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.031 -5.473 -2.328 1.00 0.00 H new ATOM 252 N LYS A 21 -1.476 -0.974 1.231 1.00 0.00 N ATOM 253 CA LYS A 21 -1.722 0.444 1.464 1.00 0.00 C ATOM 254 C LYS A 21 -1.627 1.234 0.162 1.00 0.00 C ATOM 255 O LYS A 21 -0.890 0.875 -0.757 1.00 0.00 O ATOM 256 CB LYS A 21 -0.722 0.997 2.482 1.00 0.00 C ATOM 257 CG LYS A 21 -1.023 0.588 3.913 1.00 0.00 C ATOM 258 CD LYS A 21 -0.489 1.605 4.908 1.00 0.00 C ATOM 259 CE LYS A 21 1.015 1.473 5.089 1.00 0.00 C ATOM 260 NZ LYS A 21 1.364 0.396 6.056 1.00 0.00 N ATOM 0 H LYS A 21 -0.922 -1.430 1.956 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.731 0.551 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.279 0.655 2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.715 2.085 2.418 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.100 0.481 4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.580 -0.387 4.115 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.728 2.611 4.564 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.985 1.470 5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.480 1.261 4.126 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.424 2.421 5.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.398 0.337 6.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.942 0.611 6.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.996 -0.513 5.710 1.00 0.00 H new ATOM 274 N PRO A 22 -2.388 2.335 0.080 1.00 0.00 N ATOM 275 CA PRO A 22 -2.405 3.199 -1.105 1.00 0.00 C ATOM 276 C PRO A 22 -1.100 3.969 -1.279 1.00 0.00 C ATOM 277 O PRO A 22 -0.846 4.550 -2.335 1.00 0.00 O ATOM 278 CB PRO A 22 -3.561 4.163 -0.824 1.00 0.00 C ATOM 279 CG PRO A 22 -3.674 4.196 0.661 1.00 0.00 C ATOM 280 CD PRO A 22 -3.290 2.822 1.137 1.00 0.00 C ATOM 0 HA PRO A 22 -2.523 2.627 -2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.357 5.155 -1.228 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.486 3.816 -1.284 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.016 4.954 1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.689 4.446 0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.792 2.857 2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.162 2.178 1.250 1.00 0.00 H new ATOM 288 N THR A 23 -0.274 3.969 -0.238 1.00 0.00 N ATOM 289 CA THR A 23 1.004 4.667 -0.276 1.00 0.00 C ATOM 290 C THR A 23 2.125 3.739 -0.729 1.00 0.00 C ATOM 291 O THR A 23 3.191 4.194 -1.145 1.00 0.00 O ATOM 292 CB THR A 23 1.365 5.255 1.102 1.00 0.00 C ATOM 293 OG1 THR A 23 1.356 4.221 2.092 1.00 0.00 O ATOM 294 CG2 THR A 23 0.386 6.351 1.496 1.00 0.00 C ATOM 0 H THR A 23 -0.468 3.493 0.643 1.00 0.00 H new ATOM 0 HA THR A 23 0.898 5.481 -0.994 1.00 0.00 H new ATOM 0 HB THR A 23 2.363 5.688 1.038 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.588 4.602 2.965 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.661 6.751 2.472 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.416 7.150 0.755 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.622 5.939 1.544 1.00 0.00 H new ATOM 302 N ARG A 24 1.877 2.436 -0.646 1.00 0.00 N ATOM 303 CA ARG A 24 2.867 1.443 -1.047 1.00 0.00 C ATOM 304 C ARG A 24 2.587 0.936 -2.459 1.00 0.00 C ATOM 305 O ARG A 24 1.701 0.111 -2.685 1.00 0.00 O ATOM 306 CB ARG A 24 2.872 0.270 -0.065 1.00 0.00 C ATOM 307 CG ARG A 24 4.125 -0.585 -0.144 1.00 0.00 C ATOM 308 CD ARG A 24 3.889 -1.974 0.429 1.00 0.00 C ATOM 309 NE ARG A 24 4.181 -2.033 1.859 1.00 0.00 N ATOM 310 CZ ARG A 24 5.404 -2.186 2.354 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.444 -2.294 1.538 1.00 0.00 N ATOM 312 NH2 ARG A 24 5.589 -2.231 3.667 1.00 0.00 N ATOM 0 H ARG A 24 1.000 2.043 -0.305 1.00 0.00 H new ATOM 0 HA ARG A 24 3.847 1.920 -1.038 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.769 0.656 0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.002 -0.357 -0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.445 -0.668 -1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.934 -0.098 0.401 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.853 -2.265 0.258 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.514 -2.695 -0.099 1.00 0.00 H new ATOM 0 HE ARG A 24 3.403 -1.952 2.513 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.306 -2.260 0.528 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.382 -2.411 1.920 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.792 -2.148 4.298 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.529 -2.349 4.046 1.00 0.00 H new ATOM 326 N PRO A 25 3.358 1.441 -3.433 1.00 0.00 N ATOM 327 CA PRO A 25 3.211 1.054 -4.840 1.00 0.00 C ATOM 328 C PRO A 25 3.659 -0.381 -5.096 1.00 0.00 C ATOM 329 O PRO A 25 3.664 -0.846 -6.234 1.00 0.00 O ATOM 330 CB PRO A 25 4.124 2.038 -5.575 1.00 0.00 C ATOM 331 CG PRO A 25 5.141 2.441 -4.563 1.00 0.00 C ATOM 332 CD PRO A 25 4.432 2.429 -3.237 1.00 0.00 C ATOM 0 HA PRO A 25 2.172 1.090 -5.166 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.592 1.572 -6.442 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.565 2.900 -5.939 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.984 1.751 -4.561 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.540 3.431 -4.783 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.101 2.140 -2.426 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.033 3.412 -2.986 1.00 0.00 H new ATOM 340 N GLY A 26 4.034 -1.079 -4.027 1.00 0.00 N ATOM 341 CA GLY A 26 4.478 -2.454 -4.158 1.00 0.00 C ATOM 342 C GLY A 26 3.689 -3.404 -3.279 1.00 0.00 C ATOM 343 O GLY A 26 2.846 -2.976 -2.490 1.00 0.00 O ATOM 0 H GLY A 26 4.038 -0.716 -3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.385 -2.765 -5.199 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.535 -2.518 -3.899 1.00 0.00 H new ATOM 347 N CYS A 27 3.960 -4.697 -3.415 1.00 0.00 N ATOM 348 CA CYS A 27 3.269 -5.711 -2.629 1.00 0.00 C ATOM 349 C CYS A 27 4.183 -6.279 -1.547 1.00 0.00 C ATOM 350 O CYS A 27 5.402 -6.116 -1.603 1.00 0.00 O ATOM 351 CB CYS A 27 2.773 -6.839 -3.535 1.00 0.00 C ATOM 352 SG CYS A 27 2.539 -8.432 -2.682 1.00 0.00 S ATOM 0 H CYS A 27 4.655 -5.068 -4.063 1.00 0.00 H new ATOM 0 HA CYS A 27 2.414 -5.238 -2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.827 -6.539 -3.986 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.485 -6.976 -4.349 1.00 0.00 H new ATOM 0 HG CYS A 27 1.384 -8.933 -3.007 1.00 0.00 H new ATOM 357 N GLU A 28 3.586 -6.944 -0.564 1.00 0.00 N ATOM 358 CA GLU A 28 4.347 -7.535 0.531 1.00 0.00 C ATOM 359 C GLU A 28 4.479 -9.044 0.350 1.00 0.00 C ATOM 360 O GLU A 28 5.533 -9.622 0.613 1.00 0.00 O ATOM 361 CB GLU A 28 3.677 -7.227 1.872 1.00 0.00 C ATOM 362 CG GLU A 28 4.599 -7.402 3.067 1.00 0.00 C ATOM 363 CD GLU A 28 3.896 -7.153 4.387 1.00 0.00 C ATOM 364 OE1 GLU A 28 2.839 -7.776 4.623 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.401 -6.336 5.184 1.00 0.00 O ATOM 0 H GLU A 28 2.578 -7.087 -0.503 1.00 0.00 H new ATOM 0 HA GLU A 28 5.345 -7.097 0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.306 -6.202 1.857 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.811 -7.877 1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.007 -8.413 3.062 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.442 -6.718 2.974 1.00 0.00 H new ATOM 372 N MET A 29 3.400 -9.677 -0.100 1.00 0.00 N ATOM 373 CA MET A 29 3.394 -11.119 -0.317 1.00 0.00 C ATOM 374 C MET A 29 4.255 -11.491 -1.520 1.00 0.00 C ATOM 375 O MET A 29 5.382 -11.963 -1.368 1.00 0.00 O ATOM 376 CB MET A 29 1.964 -11.619 -0.524 1.00 0.00 C ATOM 377 CG MET A 29 1.191 -11.805 0.772 1.00 0.00 C ATOM 378 SD MET A 29 1.676 -13.295 1.663 1.00 0.00 S ATOM 379 CE MET A 29 2.356 -12.588 3.161 1.00 0.00 C ATOM 0 H MET A 29 2.519 -9.214 -0.321 1.00 0.00 H new ATOM 0 HA MET A 29 3.813 -11.597 0.569 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.429 -10.912 -1.158 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.994 -12.568 -1.059 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.348 -10.937 1.412 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.125 -11.850 0.551 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.700 -13.388 3.817 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.195 -11.939 2.909 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.587 -12.007 3.670 1.00 0.00 H new ATOM 389 N CYS A 30 3.717 -11.276 -2.716 1.00 0.00 N ATOM 390 CA CYS A 30 4.434 -11.589 -3.946 1.00 0.00 C ATOM 391 C CYS A 30 5.152 -10.356 -4.486 1.00 0.00 C ATOM 392 O CYS A 30 5.564 -10.323 -5.646 1.00 0.00 O ATOM 393 CB CYS A 30 3.469 -12.133 -5.000 1.00 0.00 C ATOM 394 SG CYS A 30 2.252 -10.914 -5.593 1.00 0.00 S ATOM 0 H CYS A 30 2.786 -10.886 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 30 5.179 -12.351 -3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.045 -12.499 -5.850 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.937 -12.988 -4.583 1.00 0.00 H new ATOM 0 HG CYS A 30 1.272 -10.831 -4.743 1.00 0.00 H new ATOM 399 N CYS A 31 5.299 -9.345 -3.637 1.00 0.00 N ATOM 400 CA CYS A 31 5.966 -8.108 -4.028 1.00 0.00 C ATOM 401 C CYS A 31 5.702 -7.789 -5.496 1.00 0.00 C ATOM 402 O CYS A 31 6.564 -7.249 -6.189 1.00 0.00 O ATOM 403 CB CYS A 31 7.472 -8.217 -3.781 1.00 0.00 C ATOM 404 SG CYS A 31 8.276 -9.554 -4.694 1.00 0.00 S ATOM 0 H CYS A 31 4.965 -9.357 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 31 5.562 -7.298 -3.420 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.943 -7.272 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.645 -8.365 -2.715 1.00 0.00 H new ATOM 0 HG CYS A 31 7.413 -10.121 -5.483 1.00 0.00 H new ATOM 410 N ARG A 32 4.505 -8.128 -5.964 1.00 0.00 N ATOM 411 CA ARG A 32 4.128 -7.880 -7.350 1.00 0.00 C ATOM 412 C ARG A 32 3.826 -6.401 -7.575 1.00 0.00 C ATOM 413 O ARG A 32 2.842 -5.873 -7.059 1.00 0.00 O ATOM 414 CB ARG A 32 2.910 -8.724 -7.729 1.00 0.00 C ATOM 415 CG ARG A 32 2.347 -8.400 -9.103 1.00 0.00 C ATOM 416 CD ARG A 32 1.638 -9.599 -9.712 1.00 0.00 C ATOM 417 NE ARG A 32 1.206 -9.342 -11.083 1.00 0.00 N ATOM 418 CZ ARG A 32 0.894 -10.301 -11.947 1.00 0.00 C ATOM 419 NH1 ARG A 32 0.965 -11.574 -11.584 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.510 -9.987 -13.178 1.00 0.00 N ATOM 0 H ARG A 32 3.780 -8.575 -5.403 1.00 0.00 H new ATOM 0 HA ARG A 32 4.968 -8.162 -7.985 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.185 -9.778 -7.698 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.130 -8.576 -6.982 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.650 -7.565 -9.024 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.154 -8.080 -9.762 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.306 -10.460 -9.698 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.772 -9.857 -9.102 1.00 0.00 H new ATOM 0 HE ARG A 32 1.140 -8.373 -11.394 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.260 -11.819 -10.639 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.725 -12.308 -12.250 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.454 -9.009 -13.461 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.271 -10.724 -13.841 1.00 0.00 H new ATOM 434 N ALA A 33 4.680 -5.739 -8.349 1.00 0.00 N ATOM 435 CA ALA A 33 4.503 -4.323 -8.643 1.00 0.00 C ATOM 436 C ALA A 33 3.025 -3.957 -8.718 1.00 0.00 C ATOM 437 O ALA A 33 2.220 -4.700 -9.280 1.00 0.00 O ATOM 438 CB ALA A 33 5.204 -3.963 -9.945 1.00 0.00 C ATOM 0 H ALA A 33 5.501 -6.161 -8.783 1.00 0.00 H new ATOM 0 HA ALA A 33 4.951 -3.751 -7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.064 -2.902 -10.153 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.269 -4.178 -9.856 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.782 -4.551 -10.760 1.00 0.00 H new ATOM 444 N ARG A 34 2.674 -2.809 -8.148 1.00 0.00 N ATOM 445 CA ARG A 34 1.291 -2.347 -8.148 1.00 0.00 C ATOM 446 C ARG A 34 0.784 -2.150 -9.574 1.00 0.00 C ATOM 447 O ARG A 34 1.502 -1.674 -10.454 1.00 0.00 O ATOM 448 CB ARG A 34 1.168 -1.038 -7.366 1.00 0.00 C ATOM 449 CG ARG A 34 -0.236 -0.456 -7.370 1.00 0.00 C ATOM 450 CD ARG A 34 -0.236 1.001 -6.935 1.00 0.00 C ATOM 451 NE ARG A 34 0.524 1.846 -7.853 1.00 0.00 N ATOM 452 CZ ARG A 34 0.026 2.338 -8.982 1.00 0.00 C ATOM 453 NH1 ARG A 34 -1.225 2.071 -9.330 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.779 3.100 -9.765 1.00 0.00 N ATOM 0 H ARG A 34 3.328 -2.182 -7.680 1.00 0.00 H new ATOM 0 HA ARG A 34 0.679 -3.109 -7.665 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.478 -1.210 -6.335 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.857 -0.306 -7.788 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.662 -0.538 -8.370 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.873 -1.036 -6.703 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.263 1.362 -6.876 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.188 1.081 -5.934 1.00 0.00 H new ATOM 0 HE ARG A 34 1.490 2.070 -7.614 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.808 1.487 -8.730 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.605 2.450 -10.197 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.742 3.309 -9.500 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.395 3.477 -10.632 1.00 0.00 H new ATOM 468 N PRO A 35 -0.482 -2.525 -9.809 1.00 0.00 N ATOM 469 CA PRO A 35 -1.113 -2.399 -11.126 1.00 0.00 C ATOM 470 C PRO A 35 -1.369 -0.946 -11.510 1.00 0.00 C ATOM 471 O PRO A 35 -2.170 -0.259 -10.877 1.00 0.00 O ATOM 472 CB PRO A 35 -2.437 -3.149 -10.959 1.00 0.00 C ATOM 473 CG PRO A 35 -2.730 -3.078 -9.500 1.00 0.00 C ATOM 474 CD PRO A 35 -1.395 -3.100 -8.808 1.00 0.00 C ATOM 0 HA PRO A 35 -0.480 -2.795 -11.920 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.231 -2.686 -11.545 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.352 -4.182 -11.296 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.281 -2.170 -9.256 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.347 -3.919 -9.184 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.408 -2.511 -7.891 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.102 -4.113 -8.532 1.00 0.00 H new