USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 -134:sc= -1.11 USER MOD Set 1.2: A 16 CYS SG : rot -64:sc= -5.87! USER MOD Set 1.3: A 27 CYS SG : rot 126:sc= -2.39! USER MOD Set 1.4: A 30 CYS SG : rot -7:sc= -1.38! USER MOD Single : A 12 GLN : amide:sc= -1.14 K(o=-1.1,f=-4.9!) USER MOD Single : A 17 THR OG1 : rot 11:sc= 0.635 USER MOD Single : A 20 ASN : amide:sc= -1.81 K(o=-1.8,f=-0.88) USER MOD Single : A 21 LYS NZ :NH3+ -155:sc= -0.133 (180deg=-0.589) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -8.902 0.446 2.866 1.00 0.00 N ATOM 81 CA VAL A 9 -8.087 1.202 1.922 1.00 0.00 C ATOM 82 C VAL A 9 -6.988 0.330 1.324 1.00 0.00 C ATOM 83 O VAL A 9 -6.866 -0.848 1.657 1.00 0.00 O ATOM 84 CB VAL A 9 -7.444 2.430 2.593 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.350 3.645 2.464 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.134 2.138 4.053 1.00 0.00 C ATOM 0 HA VAL A 9 -8.753 1.539 1.128 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.506 2.651 2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.879 4.503 2.944 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.516 3.865 1.409 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.306 3.439 2.946 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.680 3.017 4.511 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.056 1.890 4.578 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.443 1.297 4.117 1.00 0.00 H new ATOM 96 N GLY A 10 -6.190 0.917 0.438 1.00 0.00 N ATOM 97 CA GLY A 10 -5.111 0.179 -0.192 1.00 0.00 C ATOM 98 C GLY A 10 -5.561 -0.552 -1.441 1.00 0.00 C ATOM 99 O GLY A 10 -6.742 -0.868 -1.592 1.00 0.00 O ATOM 0 H GLY A 10 -6.271 1.891 0.145 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.305 0.867 -0.448 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.703 -0.540 0.519 1.00 0.00 H new ATOM 103 N TRP A 11 -4.620 -0.821 -2.339 1.00 0.00 N ATOM 104 CA TRP A 11 -4.927 -1.519 -3.582 1.00 0.00 C ATOM 105 C TRP A 11 -4.679 -3.017 -3.442 1.00 0.00 C ATOM 106 O TRP A 11 -3.577 -3.441 -3.096 1.00 0.00 O ATOM 107 CB TRP A 11 -4.086 -0.955 -4.729 1.00 0.00 C ATOM 108 CG TRP A 11 -2.625 -0.871 -4.407 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.976 0.173 -3.812 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.631 -1.869 -4.666 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.638 -0.116 -3.685 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.402 -1.363 -4.201 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.661 -3.141 -5.244 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.784 -2.085 -4.297 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.483 -3.856 -5.339 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.726 -3.328 -4.867 1.00 0.00 C ATOM 0 H TRP A 11 -3.638 -0.566 -2.230 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.983 -1.364 -3.805 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.221 -1.581 -5.611 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.452 0.039 -4.984 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.445 1.091 -3.489 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.065 0.498 -3.274 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.588 -3.557 -5.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.717 -1.679 -3.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.494 -4.840 -5.785 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.630 -3.913 -4.955 1.00 0.00 H new ATOM 127 N GLN A 12 -5.709 -3.811 -3.712 1.00 0.00 N ATOM 128 CA GLN A 12 -5.601 -5.262 -3.615 1.00 0.00 C ATOM 129 C GLN A 12 -4.682 -5.813 -4.700 1.00 0.00 C ATOM 130 O GLN A 12 -4.999 -5.748 -5.889 1.00 0.00 O ATOM 131 CB GLN A 12 -6.984 -5.907 -3.724 1.00 0.00 C ATOM 132 CG GLN A 12 -7.136 -7.166 -2.886 1.00 0.00 C ATOM 133 CD GLN A 12 -8.557 -7.376 -2.401 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.798 -7.554 -1.207 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.508 -7.356 -3.328 1.00 0.00 N ATOM 0 H GLN A 12 -6.628 -3.475 -4.000 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.171 -5.505 -2.643 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.739 -5.183 -3.417 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.181 -6.150 -4.768 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.826 -8.029 -3.475 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.468 -7.109 -2.027 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.263 -7.205 -4.307 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.483 -7.491 -3.061 1.00 0.00 H new ATOM 144 N CYS A 13 -3.543 -6.357 -4.285 1.00 0.00 N ATOM 145 CA CYS A 13 -2.578 -6.919 -5.221 1.00 0.00 C ATOM 146 C CYS A 13 -3.282 -7.708 -6.321 1.00 0.00 C ATOM 147 O CYS A 13 -4.095 -8.596 -6.060 1.00 0.00 O ATOM 148 CB CYS A 13 -1.588 -7.823 -4.484 1.00 0.00 C ATOM 149 SG CYS A 13 0.032 -7.977 -5.304 1.00 0.00 S ATOM 0 H CYS A 13 -3.266 -6.420 -3.305 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.034 -6.094 -5.681 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.438 -7.434 -3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.027 -8.816 -4.380 1.00 0.00 H new ATOM 0 HG CYS A 13 0.388 -9.227 -5.329 1.00 0.00 H new ATOM 154 N PRO A 14 -2.965 -7.379 -7.582 1.00 0.00 N ATOM 155 CA PRO A 14 -3.555 -8.045 -8.747 1.00 0.00 C ATOM 156 C PRO A 14 -3.073 -9.484 -8.898 1.00 0.00 C ATOM 157 O PRO A 14 -3.391 -10.155 -9.879 1.00 0.00 O ATOM 158 CB PRO A 14 -3.073 -7.193 -9.924 1.00 0.00 C ATOM 159 CG PRO A 14 -1.815 -6.558 -9.442 1.00 0.00 C ATOM 160 CD PRO A 14 -2.004 -6.331 -7.967 1.00 0.00 C ATOM 0 HA PRO A 14 -4.640 -8.116 -8.670 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.894 -7.805 -10.808 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.814 -6.443 -10.200 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.956 -7.202 -9.631 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.629 -5.618 -9.961 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.065 -6.427 -7.422 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.392 -5.334 -7.760 1.00 0.00 H new ATOM 168 N GLY A 15 -2.305 -9.952 -7.918 1.00 0.00 N ATOM 169 CA GLY A 15 -1.793 -11.309 -7.962 1.00 0.00 C ATOM 170 C GLY A 15 -2.116 -12.091 -6.704 1.00 0.00 C ATOM 171 O GLY A 15 -2.591 -13.225 -6.774 1.00 0.00 O ATOM 0 H GLY A 15 -2.029 -9.416 -7.095 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.214 -11.825 -8.825 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.712 -11.282 -8.102 1.00 0.00 H new ATOM 175 N CYS A 16 -1.858 -11.486 -5.550 1.00 0.00 N ATOM 176 CA CYS A 16 -2.122 -12.134 -4.271 1.00 0.00 C ATOM 177 C CYS A 16 -3.312 -11.487 -3.569 1.00 0.00 C ATOM 178 O CYS A 16 -3.706 -11.901 -2.478 1.00 0.00 O ATOM 179 CB CYS A 16 -0.885 -12.059 -3.373 1.00 0.00 C ATOM 180 SG CYS A 16 -0.582 -10.411 -2.659 1.00 0.00 S ATOM 0 H CYS A 16 -1.466 -10.547 -5.474 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.361 -13.180 -4.464 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.994 -12.780 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.011 -12.359 -3.951 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.322 -9.566 -3.612 1.00 0.00 H new ATOM 185 N THR A 17 -3.884 -10.467 -4.204 1.00 0.00 N ATOM 186 CA THR A 17 -5.029 -9.762 -3.641 1.00 0.00 C ATOM 187 C THR A 17 -4.762 -9.342 -2.200 1.00 0.00 C ATOM 188 O THR A 17 -5.643 -9.432 -1.344 1.00 0.00 O ATOM 189 CB THR A 17 -6.300 -10.631 -3.685 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.137 -11.780 -2.847 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.605 -11.073 -5.108 1.00 0.00 C ATOM 0 H THR A 17 -3.573 -10.112 -5.108 1.00 0.00 H new ATOM 0 HA THR A 17 -5.185 -8.873 -4.252 1.00 0.00 H new ATOM 0 HB THR A 17 -7.135 -10.033 -3.321 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.333 -11.672 -2.297 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.507 -11.685 -5.113 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.758 -10.196 -5.737 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.769 -11.655 -5.495 1.00 0.00 H new ATOM 199 N PHE A 18 -3.543 -8.884 -1.938 1.00 0.00 N ATOM 200 CA PHE A 18 -3.161 -8.450 -0.599 1.00 0.00 C ATOM 201 C PHE A 18 -3.353 -6.945 -0.440 1.00 0.00 C ATOM 202 O PHE A 18 -2.428 -6.163 -0.663 1.00 0.00 O ATOM 203 CB PHE A 18 -1.704 -8.822 -0.316 1.00 0.00 C ATOM 204 CG PHE A 18 -1.213 -8.349 1.022 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.670 -8.939 2.190 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.296 -7.315 1.113 1.00 0.00 C ATOM 207 CE1 PHE A 18 -1.221 -8.507 3.423 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.157 -6.878 2.344 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.307 -7.474 3.500 1.00 0.00 C ATOM 0 H PHE A 18 -2.802 -8.804 -2.635 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.805 -8.959 0.118 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.597 -9.905 -0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.071 -8.399 -1.096 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.386 -9.746 2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.069 -6.845 0.212 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.584 -8.976 4.325 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.873 -6.071 2.401 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.044 -7.133 4.463 1.00 0.00 H new ATOM 219 N ILE A 19 -4.560 -6.546 -0.053 1.00 0.00 N ATOM 220 CA ILE A 19 -4.874 -5.136 0.137 1.00 0.00 C ATOM 221 C ILE A 19 -3.660 -4.366 0.645 1.00 0.00 C ATOM 222 O ILE A 19 -3.422 -4.288 1.850 1.00 0.00 O ATOM 223 CB ILE A 19 -6.039 -4.947 1.127 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.320 -5.566 0.565 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.245 -3.469 1.426 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.965 -4.737 -0.523 1.00 0.00 C ATOM 0 H ILE A 19 -5.337 -7.180 0.135 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.168 -4.744 -0.837 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.791 -5.455 2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.092 -6.556 0.169 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.034 -5.704 1.377 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.071 -3.351 2.127 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.336 -3.056 1.864 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.475 -2.939 0.502 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.868 -5.237 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.224 -3.755 -0.127 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.268 -4.621 -1.353 1.00 0.00 H new ATOM 238 N ASN A 20 -2.896 -3.797 -0.282 1.00 0.00 N ATOM 239 CA ASN A 20 -1.706 -3.032 0.072 1.00 0.00 C ATOM 240 C ASN A 20 -2.040 -1.552 0.236 1.00 0.00 C ATOM 241 O ASN A 20 -2.752 -0.971 -0.583 1.00 0.00 O ATOM 242 CB ASN A 20 -0.625 -3.207 -0.996 1.00 0.00 C ATOM 243 CG ASN A 20 0.161 -4.492 -0.817 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.981 -4.609 0.094 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.085 -5.462 -1.690 1.00 0.00 N ATOM 0 H ASN A 20 -3.080 -3.851 -1.284 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.331 -3.410 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.088 -3.202 -1.983 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.058 -2.358 -0.960 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.415 -6.349 -1.621 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.774 -5.320 -2.429 1.00 0.00 H new ATOM 252 N LYS A 21 -1.520 -0.948 1.299 1.00 0.00 N ATOM 253 CA LYS A 21 -1.761 0.464 1.570 1.00 0.00 C ATOM 254 C LYS A 21 -1.681 1.286 0.288 1.00 0.00 C ATOM 255 O LYS A 21 -0.918 0.979 -0.628 1.00 0.00 O ATOM 256 CB LYS A 21 -0.746 0.989 2.589 1.00 0.00 C ATOM 257 CG LYS A 21 -0.852 0.325 3.951 1.00 0.00 C ATOM 258 CD LYS A 21 0.129 0.927 4.943 1.00 0.00 C ATOM 259 CE LYS A 21 -0.272 0.623 6.378 1.00 0.00 C ATOM 260 NZ LYS A 21 -1.583 1.235 6.730 1.00 0.00 N ATOM 0 H LYS A 21 -0.929 -1.414 1.987 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.765 0.563 1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.260 0.838 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.884 2.064 2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.868 0.433 4.331 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.661 -0.743 3.852 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.128 0.534 4.752 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.178 2.006 4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.326 -0.457 6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.496 0.995 7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.632 1.383 7.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.681 2.149 6.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.353 0.601 6.434 1.00 0.00 H new ATOM 274 N PRO A 22 -2.486 2.357 0.219 1.00 0.00 N ATOM 275 CA PRO A 22 -2.523 3.246 -0.946 1.00 0.00 C ATOM 276 C PRO A 22 -1.249 4.073 -1.085 1.00 0.00 C ATOM 277 O PRO A 22 -1.123 4.890 -1.997 1.00 0.00 O ATOM 278 CB PRO A 22 -3.721 4.155 -0.661 1.00 0.00 C ATOM 279 CG PRO A 22 -3.856 4.150 0.823 1.00 0.00 C ATOM 280 CD PRO A 22 -3.422 2.782 1.274 1.00 0.00 C ATOM 0 HA PRO A 22 -2.605 2.690 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.552 5.163 -1.040 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.625 3.781 -1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.236 4.925 1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.885 4.351 1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.939 2.815 2.251 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.268 2.100 1.360 1.00 0.00 H new ATOM 288 N THR A 23 -0.305 3.854 -0.175 1.00 0.00 N ATOM 289 CA THR A 23 0.959 4.579 -0.196 1.00 0.00 C ATOM 290 C THR A 23 2.090 3.698 -0.712 1.00 0.00 C ATOM 291 O THR A 23 3.104 4.196 -1.202 1.00 0.00 O ATOM 292 CB THR A 23 1.330 5.103 1.205 1.00 0.00 C ATOM 293 OG1 THR A 23 1.366 4.018 2.139 1.00 0.00 O ATOM 294 CG2 THR A 23 0.330 6.149 1.674 1.00 0.00 C ATOM 0 H THR A 23 -0.392 3.180 0.586 1.00 0.00 H new ATOM 0 HA THR A 23 0.826 5.426 -0.869 1.00 0.00 H new ATOM 0 HB THR A 23 2.315 5.566 1.147 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.604 4.358 3.027 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.613 6.504 2.665 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.325 6.986 0.976 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.665 5.707 1.717 1.00 0.00 H new ATOM 302 N ARG A 24 1.910 2.386 -0.601 1.00 0.00 N ATOM 303 CA ARG A 24 2.916 1.435 -1.057 1.00 0.00 C ATOM 304 C ARG A 24 2.595 0.935 -2.462 1.00 0.00 C ATOM 305 O ARG A 24 1.702 0.112 -2.666 1.00 0.00 O ATOM 306 CB ARG A 24 3.005 0.252 -0.091 1.00 0.00 C ATOM 307 CG ARG A 24 4.362 -0.433 -0.089 1.00 0.00 C ATOM 308 CD ARG A 24 4.245 -1.901 0.290 1.00 0.00 C ATOM 309 NE ARG A 24 5.475 -2.410 0.892 1.00 0.00 N ATOM 310 CZ ARG A 24 5.831 -2.171 2.150 1.00 0.00 C ATOM 311 NH1 ARG A 24 5.055 -1.435 2.934 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.965 -2.669 2.625 1.00 0.00 N ATOM 0 H ARG A 24 1.076 1.957 -0.199 1.00 0.00 H new ATOM 0 HA ARG A 24 3.878 1.947 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.782 0.600 0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.239 -0.478 -0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.816 -0.346 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.025 0.073 0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.419 -2.030 0.989 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.006 -2.487 -0.598 1.00 0.00 H new ATOM 0 HE ARG A 24 6.094 -2.980 0.316 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.182 -1.051 2.572 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.331 -1.253 3.899 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.564 -3.236 2.025 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.238 -2.485 3.591 1.00 0.00 H new ATOM 326 N PRO A 25 3.338 1.443 -3.456 1.00 0.00 N ATOM 327 CA PRO A 25 3.151 1.062 -4.859 1.00 0.00 C ATOM 328 C PRO A 25 3.588 -0.373 -5.134 1.00 0.00 C ATOM 329 O PRO A 25 3.561 -0.832 -6.275 1.00 0.00 O ATOM 330 CB PRO A 25 4.045 2.048 -5.616 1.00 0.00 C ATOM 331 CG PRO A 25 5.090 2.444 -4.632 1.00 0.00 C ATOM 332 CD PRO A 25 4.420 2.428 -3.286 1.00 0.00 C ATOM 0 HA PRO A 25 2.103 1.101 -5.156 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.487 1.585 -6.498 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.478 2.913 -5.961 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.932 1.752 -4.657 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.485 3.434 -4.859 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.111 2.134 -2.496 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.031 3.411 -3.019 1.00 0.00 H new ATOM 340 N GLY A 26 3.991 -1.076 -4.080 1.00 0.00 N ATOM 341 CA GLY A 26 4.428 -2.452 -4.229 1.00 0.00 C ATOM 342 C GLY A 26 3.678 -3.401 -3.316 1.00 0.00 C ATOM 343 O GLY A 26 2.891 -2.970 -2.472 1.00 0.00 O ATOM 0 H GLY A 26 4.023 -0.717 -3.126 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.290 -2.764 -5.264 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.495 -2.516 -4.017 1.00 0.00 H new ATOM 347 N CYS A 27 3.919 -4.697 -3.484 1.00 0.00 N ATOM 348 CA CYS A 27 3.260 -5.710 -2.670 1.00 0.00 C ATOM 349 C CYS A 27 4.214 -6.268 -1.618 1.00 0.00 C ATOM 350 O CYS A 27 5.429 -6.106 -1.720 1.00 0.00 O ATOM 351 CB CYS A 27 2.738 -6.845 -3.554 1.00 0.00 C ATOM 352 SG CYS A 27 2.512 -8.426 -2.678 1.00 0.00 S ATOM 0 H CYS A 27 4.567 -5.070 -4.178 1.00 0.00 H new ATOM 0 HA CYS A 27 2.419 -5.240 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.785 -6.543 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.432 -6.996 -4.381 1.00 0.00 H new ATOM 0 HG CYS A 27 1.297 -8.852 -2.857 1.00 0.00 H new ATOM 357 N GLU A 28 3.653 -6.927 -0.608 1.00 0.00 N ATOM 358 CA GLU A 28 4.455 -7.508 0.463 1.00 0.00 C ATOM 359 C GLU A 28 4.538 -9.025 0.318 1.00 0.00 C ATOM 360 O GLU A 28 5.588 -9.624 0.546 1.00 0.00 O ATOM 361 CB GLU A 28 3.863 -7.147 1.827 1.00 0.00 C ATOM 362 CG GLU A 28 4.632 -7.733 2.999 1.00 0.00 C ATOM 363 CD GLU A 28 4.160 -7.193 4.335 1.00 0.00 C ATOM 364 OE1 GLU A 28 2.934 -7.036 4.511 1.00 0.00 O ATOM 365 OE2 GLU A 28 5.017 -6.928 5.204 1.00 0.00 O ATOM 0 H GLU A 28 2.648 -7.072 -0.509 1.00 0.00 H new ATOM 0 HA GLU A 28 5.462 -7.097 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.837 -6.062 1.927 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.831 -7.496 1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.526 -8.818 2.992 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.693 -7.515 2.878 1.00 0.00 H new ATOM 372 N MET A 29 3.423 -9.639 -0.063 1.00 0.00 N ATOM 373 CA MET A 29 3.369 -11.086 -0.239 1.00 0.00 C ATOM 374 C MET A 29 4.198 -11.517 -1.445 1.00 0.00 C ATOM 375 O MET A 29 5.308 -12.030 -1.296 1.00 0.00 O ATOM 376 CB MET A 29 1.921 -11.547 -0.410 1.00 0.00 C ATOM 377 CG MET A 29 1.023 -11.179 0.760 1.00 0.00 C ATOM 378 SD MET A 29 1.742 -11.626 2.353 1.00 0.00 S ATOM 379 CE MET A 29 0.498 -12.751 2.982 1.00 0.00 C ATOM 0 H MET A 29 2.545 -9.158 -0.256 1.00 0.00 H new ATOM 0 HA MET A 29 3.787 -11.552 0.653 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.514 -11.109 -1.321 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.906 -12.629 -0.542 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.829 -10.107 0.741 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.061 -11.679 0.646 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.800 -13.115 3.964 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.456 -12.229 3.065 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.392 -13.594 2.300 1.00 0.00 H new ATOM 389 N CYS A 30 3.653 -11.308 -2.638 1.00 0.00 N ATOM 390 CA CYS A 30 4.341 -11.676 -3.869 1.00 0.00 C ATOM 391 C CYS A 30 5.094 -10.482 -4.450 1.00 0.00 C ATOM 392 O CYS A 30 5.457 -10.476 -5.627 1.00 0.00 O ATOM 393 CB CYS A 30 3.341 -12.211 -4.897 1.00 0.00 C ATOM 394 SG CYS A 30 2.065 -11.008 -5.389 1.00 0.00 S ATOM 0 H CYS A 30 2.736 -10.885 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 30 5.062 -12.458 -3.632 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.886 -12.531 -5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.853 -13.095 -4.487 1.00 0.00 H new ATOM 0 HG CYS A 30 2.155 -9.949 -4.640 1.00 0.00 H new ATOM 399 N CYS A 31 5.324 -9.474 -3.616 1.00 0.00 N ATOM 400 CA CYS A 31 6.033 -8.273 -4.046 1.00 0.00 C ATOM 401 C CYS A 31 5.736 -7.961 -5.509 1.00 0.00 C ATOM 402 O CYS A 31 6.606 -7.490 -6.242 1.00 0.00 O ATOM 403 CB CYS A 31 7.540 -8.446 -3.845 1.00 0.00 C ATOM 404 SG CYS A 31 8.035 -8.645 -2.117 1.00 0.00 S ATOM 0 H CYS A 31 5.030 -9.464 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 31 5.686 -7.438 -3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.874 -9.316 -4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.053 -7.579 -4.262 1.00 0.00 H new ATOM 0 HG CYS A 31 9.325 -8.786 -2.049 1.00 0.00 H new ATOM 410 N ARG A 32 4.503 -8.227 -5.926 1.00 0.00 N ATOM 411 CA ARG A 32 4.092 -7.976 -7.303 1.00 0.00 C ATOM 412 C ARG A 32 3.785 -6.497 -7.518 1.00 0.00 C ATOM 413 O ARG A 32 2.854 -5.953 -6.926 1.00 0.00 O ATOM 414 CB ARG A 32 2.863 -8.818 -7.651 1.00 0.00 C ATOM 415 CG ARG A 32 2.433 -8.696 -9.104 1.00 0.00 C ATOM 416 CD ARG A 32 1.179 -9.509 -9.384 1.00 0.00 C ATOM 417 NE ARG A 32 1.480 -10.921 -9.601 1.00 0.00 N ATOM 418 CZ ARG A 32 2.083 -11.385 -10.690 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.449 -10.553 -11.655 1.00 0.00 N ATOM 420 NH2 ARG A 32 2.323 -12.685 -10.815 1.00 0.00 N ATOM 0 H ARG A 32 3.771 -8.616 -5.331 1.00 0.00 H new ATOM 0 HA ARG A 32 4.916 -8.257 -7.959 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.075 -9.864 -7.430 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.034 -8.519 -7.009 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.250 -7.649 -9.344 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.240 -9.035 -9.753 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.488 -9.410 -8.547 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.675 -9.107 -10.263 1.00 0.00 H new ATOM 0 HE ARG A 32 1.213 -11.588 -8.877 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.268 -9.553 -11.563 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.912 -10.912 -12.490 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.044 -13.329 -10.074 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.786 -13.040 -11.652 1.00 0.00 H new ATOM 434 N ALA A 33 4.577 -5.852 -8.369 1.00 0.00 N ATOM 435 CA ALA A 33 4.390 -4.437 -8.663 1.00 0.00 C ATOM 436 C ALA A 33 2.910 -4.070 -8.678 1.00 0.00 C ATOM 437 O ALA A 33 2.060 -4.895 -9.014 1.00 0.00 O ATOM 438 CB ALA A 33 5.036 -4.085 -9.995 1.00 0.00 C ATOM 0 H ALA A 33 5.354 -6.287 -8.866 1.00 0.00 H new ATOM 0 HA ALA A 33 4.872 -3.861 -7.874 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.889 -3.025 -10.202 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.103 -4.301 -9.950 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.579 -4.677 -10.788 1.00 0.00 H new ATOM 444 N ARG A 34 2.609 -2.829 -8.310 1.00 0.00 N ATOM 445 CA ARG A 34 1.231 -2.354 -8.279 1.00 0.00 C ATOM 446 C ARG A 34 0.708 -2.109 -9.692 1.00 0.00 C ATOM 447 O ARG A 34 1.416 -1.603 -10.563 1.00 0.00 O ATOM 448 CB ARG A 34 1.131 -1.068 -7.457 1.00 0.00 C ATOM 449 CG ARG A 34 -0.246 -0.425 -7.498 1.00 0.00 C ATOM 450 CD ARG A 34 -0.159 1.086 -7.347 1.00 0.00 C ATOM 451 NE ARG A 34 0.618 1.700 -8.420 1.00 0.00 N ATOM 452 CZ ARG A 34 0.476 2.965 -8.799 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.410 3.746 -8.196 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.220 3.451 -9.784 1.00 0.00 N ATOM 0 H ARG A 34 3.301 -2.134 -8.029 1.00 0.00 H new ATOM 0 HA ARG A 34 0.618 -3.125 -7.812 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.389 -1.288 -6.421 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.868 -0.354 -7.825 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.736 -0.670 -8.441 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.865 -0.837 -6.701 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.164 1.508 -7.340 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.295 1.329 -6.386 1.00 0.00 H new ATOM 0 HE ARG A 34 1.308 1.126 -8.905 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.985 3.376 -7.439 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.517 4.717 -8.489 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.902 2.853 -10.251 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.110 4.423 -10.074 1.00 0.00 H new ATOM 468 N PRO A 35 -0.560 -2.478 -9.926 1.00 0.00 N ATOM 469 CA PRO A 35 -1.206 -2.308 -11.231 1.00 0.00 C ATOM 470 C PRO A 35 -1.467 -0.843 -11.562 1.00 0.00 C ATOM 471 O PRO A 35 -2.317 -0.200 -10.947 1.00 0.00 O ATOM 472 CB PRO A 35 -2.527 -3.064 -11.074 1.00 0.00 C ATOM 473 CG PRO A 35 -2.804 -3.043 -9.610 1.00 0.00 C ATOM 474 CD PRO A 35 -1.462 -3.087 -8.934 1.00 0.00 C ATOM 0 HA PRO A 35 -0.582 -2.677 -12.045 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.328 -2.583 -11.635 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.446 -4.085 -11.447 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.353 -2.144 -9.330 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.417 -3.895 -9.317 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.465 -2.529 -7.998 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.166 -4.108 -8.695 1.00 0.00 H new