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 -144:sc= -1.25 USER MOD Set 1.2: A 16 CYS SG : rot -128:sc= -5.39! USER MOD Set 1.3: A 27 CYS SG : rot 61:sc= -2.29! USER MOD Set 1.4: A 30 CYS SG : rot -16:sc= -2.33! USER MOD Single : A 12 GLN : amide:sc= -0.516 K(o=-0.52,f=-3) USER MOD Single : A 17 THR OG1 : rot 10:sc= 0.729 USER MOD Single : A 20 ASN : amide:sc= -2.51 X(o=-2.5,f=-2.3) USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0103) 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 -1:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -8.996 0.283 2.822 1.00 0.00 N ATOM 81 CA VAL A 9 -8.125 1.064 1.952 1.00 0.00 C ATOM 82 C VAL A 9 -7.037 0.191 1.337 1.00 0.00 C ATOM 83 O VAL A 9 -6.960 -1.007 1.608 1.00 0.00 O ATOM 84 CB VAL A 9 -7.464 2.226 2.716 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.324 3.478 2.633 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.214 1.836 4.165 1.00 0.00 C ATOM 0 HA VAL A 9 -8.752 1.471 1.159 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.503 2.444 2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.841 4.288 3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.447 3.766 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.302 3.278 3.072 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.746 2.669 4.690 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.162 1.591 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.555 0.969 4.200 1.00 0.00 H new ATOM 96 N GLY A 10 -6.196 0.800 0.505 1.00 0.00 N ATOM 97 CA GLY A 10 -5.123 0.063 -0.135 1.00 0.00 C ATOM 98 C GLY A 10 -5.572 -0.625 -1.409 1.00 0.00 C ATOM 99 O GLY A 10 -6.753 -0.933 -1.573 1.00 0.00 O ATOM 0 H GLY A 10 -6.239 1.790 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.304 0.745 -0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.734 -0.682 0.559 1.00 0.00 H new ATOM 103 N TRP A 11 -4.630 -0.866 -2.314 1.00 0.00 N ATOM 104 CA TRP A 11 -4.936 -1.520 -3.581 1.00 0.00 C ATOM 105 C TRP A 11 -4.697 -3.023 -3.488 1.00 0.00 C ATOM 106 O TRP A 11 -3.571 -3.469 -3.269 1.00 0.00 O ATOM 107 CB TRP A 11 -4.086 -0.924 -4.704 1.00 0.00 C ATOM 108 CG TRP A 11 -2.626 -0.857 -4.373 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.967 0.183 -3.781 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.644 -1.870 -4.616 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.635 -0.123 -3.642 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.411 -1.377 -4.146 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.687 -3.146 -5.183 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.766 -2.116 -4.227 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.518 -3.879 -5.264 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.695 -3.362 -4.788 1.00 0.00 C ATOM 0 H TRP A 11 -3.648 -0.618 -2.194 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.989 -1.351 -3.804 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.219 -1.520 -5.606 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.447 0.080 -4.929 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.426 1.109 -3.468 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.073 0.485 -3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.617 -3.553 -5.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.701 -1.720 -3.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.539 -4.866 -5.701 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.592 -3.959 -4.866 1.00 0.00 H new ATOM 127 N GLN A 12 -5.763 -3.799 -3.658 1.00 0.00 N ATOM 128 CA GLN A 12 -5.667 -5.253 -3.593 1.00 0.00 C ATOM 129 C GLN A 12 -4.742 -5.786 -4.682 1.00 0.00 C ATOM 130 O GLN A 12 -5.040 -5.680 -5.871 1.00 0.00 O ATOM 131 CB GLN A 12 -7.054 -5.883 -3.731 1.00 0.00 C ATOM 132 CG GLN A 12 -7.229 -7.153 -2.914 1.00 0.00 C ATOM 133 CD GLN A 12 -8.684 -7.460 -2.619 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.121 -7.408 -1.468 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.444 -7.784 -3.659 1.00 0.00 N ATOM 0 H GLN A 12 -6.702 -3.446 -3.842 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.249 -5.522 -2.623 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.806 -5.157 -3.424 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.239 -6.108 -4.781 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.787 -7.991 -3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.685 -7.054 -1.975 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.041 -7.815 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.431 -8.002 -3.521 1.00 0.00 H new ATOM 144 N CYS A 13 -3.618 -6.361 -4.267 1.00 0.00 N ATOM 145 CA CYS A 13 -2.648 -6.911 -5.206 1.00 0.00 C ATOM 146 C CYS A 13 -3.347 -7.693 -6.314 1.00 0.00 C ATOM 147 O CYS A 13 -4.149 -8.594 -6.062 1.00 0.00 O ATOM 148 CB CYS A 13 -1.656 -7.817 -4.475 1.00 0.00 C ATOM 149 SG CYS A 13 -0.029 -7.946 -5.285 1.00 0.00 S ATOM 0 H CYS A 13 -3.357 -6.458 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.106 -6.080 -5.658 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.516 -7.441 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.087 -8.814 -4.389 1.00 0.00 H new ATOM 0 HG CYS A 13 0.437 -9.150 -5.133 1.00 0.00 H new ATOM 154 N PRO A 14 -3.038 -7.343 -7.571 1.00 0.00 N ATOM 155 CA PRO A 14 -3.624 -8.001 -8.743 1.00 0.00 C ATOM 156 C PRO A 14 -3.127 -9.432 -8.915 1.00 0.00 C ATOM 157 O PRO A 14 -3.435 -10.092 -9.906 1.00 0.00 O ATOM 158 CB PRO A 14 -3.156 -7.128 -9.910 1.00 0.00 C ATOM 159 CG PRO A 14 -1.904 -6.484 -9.424 1.00 0.00 C ATOM 160 CD PRO A 14 -2.091 -6.279 -7.946 1.00 0.00 C ATOM 0 HA PRO A 14 -4.708 -8.086 -8.663 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.973 -7.726 -10.803 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.907 -6.384 -10.174 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.038 -7.115 -9.624 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.731 -5.535 -9.931 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.149 -6.371 -7.405 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.491 -5.289 -7.725 1.00 0.00 H new ATOM 168 N GLY A 15 -2.355 -9.906 -7.942 1.00 0.00 N ATOM 169 CA GLY A 15 -1.827 -11.256 -8.005 1.00 0.00 C ATOM 170 C GLY A 15 -2.140 -12.060 -6.758 1.00 0.00 C ATOM 171 O GLY A 15 -2.620 -13.191 -6.843 1.00 0.00 O ATOM 0 H GLY A 15 -2.086 -9.379 -7.111 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.242 -11.765 -8.875 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.747 -11.214 -8.145 1.00 0.00 H new ATOM 175 N CYS A 16 -1.866 -11.476 -5.596 1.00 0.00 N ATOM 176 CA CYS A 16 -2.118 -12.145 -4.325 1.00 0.00 C ATOM 177 C CYS A 16 -3.295 -11.503 -3.597 1.00 0.00 C ATOM 178 O CYS A 16 -3.654 -11.910 -2.491 1.00 0.00 O ATOM 179 CB CYS A 16 -0.870 -12.097 -3.442 1.00 0.00 C ATOM 180 SG CYS A 16 -0.549 -10.465 -2.698 1.00 0.00 S ATOM 0 H CYS A 16 -1.469 -10.540 -5.508 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.366 -13.186 -4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.973 -12.834 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.005 -12.390 -4.037 1.00 0.00 H new ATOM 0 HG CYS A 16 0.673 -10.104 -2.954 1.00 0.00 H new ATOM 185 N THR A 17 -3.894 -10.496 -4.225 1.00 0.00 N ATOM 186 CA THR A 17 -5.030 -9.796 -3.637 1.00 0.00 C ATOM 187 C THR A 17 -4.740 -9.389 -2.197 1.00 0.00 C ATOM 188 O THR A 17 -5.592 -9.527 -1.319 1.00 0.00 O ATOM 189 CB THR A 17 -6.302 -10.664 -3.667 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.119 -11.829 -2.855 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.639 -11.081 -5.091 1.00 0.00 C ATOM 0 H THR A 17 -3.611 -10.147 -5.141 1.00 0.00 H new ATOM 0 HA THR A 17 -5.195 -8.902 -4.238 1.00 0.00 H new ATOM 0 HB THR A 17 -7.128 -10.072 -3.273 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.291 -11.741 -2.338 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.541 -11.693 -5.087 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.806 -10.193 -5.700 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.812 -11.656 -5.507 1.00 0.00 H new ATOM 199 N PHE A 18 -3.532 -8.888 -1.960 1.00 0.00 N ATOM 200 CA PHE A 18 -3.130 -8.461 -0.625 1.00 0.00 C ATOM 201 C PHE A 18 -3.322 -6.957 -0.454 1.00 0.00 C ATOM 202 O PHE A 18 -2.400 -6.173 -0.682 1.00 0.00 O ATOM 203 CB PHE A 18 -1.668 -8.833 -0.367 1.00 0.00 C ATOM 204 CG PHE A 18 -1.150 -8.344 0.956 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.589 -8.914 2.140 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.224 -7.315 1.015 1.00 0.00 C ATOM 207 CE1 PHE A 18 -1.115 -8.468 3.359 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.254 -6.865 2.231 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.192 -7.441 3.404 1.00 0.00 C ATOM 0 H PHE A 18 -2.815 -8.768 -2.675 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.762 -8.974 0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.564 -9.917 -0.411 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.050 -8.421 -1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.311 -9.717 2.110 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.128 -6.860 0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.465 -8.921 4.275 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.976 -6.063 2.264 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.180 -7.089 4.355 1.00 0.00 H new ATOM 219 N ILE A 19 -4.525 -6.562 -0.052 1.00 0.00 N ATOM 220 CA ILE A 19 -4.838 -5.153 0.151 1.00 0.00 C ATOM 221 C ILE A 19 -3.618 -4.385 0.646 1.00 0.00 C ATOM 222 O ILE A 19 -3.350 -4.332 1.845 1.00 0.00 O ATOM 223 CB ILE A 19 -5.989 -4.972 1.158 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.287 -5.552 0.593 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.166 -3.500 1.500 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.902 -4.706 -0.500 1.00 0.00 C ATOM 0 H ILE A 19 -5.299 -7.198 0.140 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.146 -4.755 -0.816 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.740 -5.511 2.072 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.089 -6.550 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.008 -5.665 1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.983 -3.388 2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.246 -3.115 1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.396 -2.941 0.593 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.819 -5.178 -0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.132 -3.715 -0.108 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.199 -4.614 -1.328 1.00 0.00 H new ATOM 238 N ASN A 20 -2.883 -3.788 -0.287 1.00 0.00 N ATOM 239 CA ASN A 20 -1.691 -3.020 0.055 1.00 0.00 C ATOM 240 C ASN A 20 -2.022 -1.537 0.199 1.00 0.00 C ATOM 241 O ASN A 20 -2.695 -0.954 -0.652 1.00 0.00 O ATOM 242 CB ASN A 20 -0.612 -3.211 -1.013 1.00 0.00 C ATOM 243 CG ASN A 20 0.113 -4.535 -0.870 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.918 -4.720 0.043 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.169 -5.465 -1.776 1.00 0.00 N ATOM 0 H ASN A 20 -3.092 -3.821 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.316 -3.385 1.011 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.068 -3.154 -2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.109 -2.396 -0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.289 -6.376 -1.732 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.843 -5.268 -2.516 1.00 0.00 H new ATOM 252 N LYS A 21 -1.545 -0.933 1.282 1.00 0.00 N ATOM 253 CA LYS A 21 -1.787 0.482 1.538 1.00 0.00 C ATOM 254 C LYS A 21 -1.677 1.295 0.252 1.00 0.00 C ATOM 255 O LYS A 21 -0.901 0.974 -0.649 1.00 0.00 O ATOM 256 CB LYS A 21 -0.793 1.011 2.575 1.00 0.00 C ATOM 257 CG LYS A 21 -0.932 0.357 3.939 1.00 0.00 C ATOM 258 CD LYS A 21 0.089 0.902 4.924 1.00 0.00 C ATOM 259 CE LYS A 21 -0.339 0.655 6.363 1.00 0.00 C ATOM 260 NZ LYS A 21 -0.423 -0.799 6.675 1.00 0.00 N ATOM 0 H LYS A 21 -0.988 -1.401 1.997 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.800 0.587 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.221 0.854 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.930 2.087 2.682 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.937 0.526 4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.806 -0.721 3.841 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.056 0.432 4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.219 1.972 4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.370 1.131 7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.309 1.121 6.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.651 -0.925 7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.166 -1.236 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.490 -1.252 6.468 1.00 0.00 H new ATOM 274 N PRO A 22 -2.469 2.373 0.163 1.00 0.00 N ATOM 275 CA PRO A 22 -2.477 3.255 -1.008 1.00 0.00 C ATOM 276 C PRO A 22 -1.193 4.068 -1.131 1.00 0.00 C ATOM 277 O PRO A 22 -1.019 4.837 -2.077 1.00 0.00 O ATOM 278 CB PRO A 22 -3.671 4.178 -0.750 1.00 0.00 C ATOM 279 CG PRO A 22 -3.831 4.184 0.731 1.00 0.00 C ATOM 280 CD PRO A 22 -3.419 2.815 1.198 1.00 0.00 C ATOM 0 HA PRO A 22 -2.548 2.693 -1.940 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.485 5.182 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.570 3.810 -1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.210 4.955 1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.862 4.398 1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.953 2.850 2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.273 2.142 1.273 1.00 0.00 H new ATOM 288 N THR A 23 -0.293 3.893 -0.167 1.00 0.00 N ATOM 289 CA THR A 23 0.976 4.610 -0.167 1.00 0.00 C ATOM 290 C THR A 23 2.110 3.722 -0.663 1.00 0.00 C ATOM 291 O THR A 23 3.162 4.212 -1.072 1.00 0.00 O ATOM 292 CB THR A 23 1.325 5.133 1.239 1.00 0.00 C ATOM 293 OG1 THR A 23 1.349 4.048 2.173 1.00 0.00 O ATOM 294 CG2 THR A 23 0.317 6.177 1.695 1.00 0.00 C ATOM 0 H THR A 23 -0.420 3.261 0.623 1.00 0.00 H new ATOM 0 HA THR A 23 0.860 5.457 -0.843 1.00 0.00 H new ATOM 0 HB THR A 23 2.310 5.597 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.573 4.388 3.064 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.585 6.531 2.690 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.321 7.015 0.998 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.678 5.734 1.723 1.00 0.00 H new ATOM 302 N ARG A 24 1.890 2.412 -0.624 1.00 0.00 N ATOM 303 CA ARG A 24 2.895 1.454 -1.069 1.00 0.00 C ATOM 304 C ARG A 24 2.574 0.941 -2.470 1.00 0.00 C ATOM 305 O ARG A 24 1.697 0.100 -2.664 1.00 0.00 O ATOM 306 CB ARG A 24 2.980 0.280 -0.092 1.00 0.00 C ATOM 307 CG ARG A 24 4.218 -0.581 -0.281 1.00 0.00 C ATOM 308 CD ARG A 24 4.036 -1.960 0.334 1.00 0.00 C ATOM 309 NE ARG A 24 4.461 -1.996 1.731 1.00 0.00 N ATOM 310 CZ ARG A 24 5.726 -2.137 2.111 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.685 -2.253 1.204 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.033 -2.160 3.402 1.00 0.00 N ATOM 0 H ARG A 24 1.024 1.990 -0.289 1.00 0.00 H new ATOM 0 HA ARG A 24 3.858 1.964 -1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.968 0.665 0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.093 -0.343 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.434 -0.681 -1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.078 -0.089 0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.988 -2.252 0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.608 -2.691 -0.238 1.00 0.00 H new ATOM 0 HE ARG A 24 3.747 -1.908 2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.453 -2.234 0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.655 -2.361 1.499 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.297 -2.069 4.103 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.004 -2.268 3.693 1.00 0.00 H new ATOM 326 N PRO A 25 3.302 1.460 -3.471 1.00 0.00 N ATOM 327 CA PRO A 25 3.113 1.069 -4.871 1.00 0.00 C ATOM 328 C PRO A 25 3.577 -0.358 -5.142 1.00 0.00 C ATOM 329 O PRO A 25 3.549 -0.824 -6.281 1.00 0.00 O ATOM 330 CB PRO A 25 3.982 2.069 -5.638 1.00 0.00 C ATOM 331 CG PRO A 25 5.026 2.490 -4.662 1.00 0.00 C ATOM 332 CD PRO A 25 4.365 2.466 -3.312 1.00 0.00 C ATOM 0 HA PRO A 25 2.062 1.086 -5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.427 1.611 -6.521 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.395 2.921 -5.982 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.881 1.815 -4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.399 3.487 -4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.067 2.188 -2.526 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.958 3.442 -3.046 1.00 0.00 H new ATOM 340 N GLY A 26 4.003 -1.048 -4.089 1.00 0.00 N ATOM 341 CA GLY A 26 4.466 -2.415 -4.235 1.00 0.00 C ATOM 342 C GLY A 26 3.742 -3.374 -3.311 1.00 0.00 C ATOM 343 O GLY A 26 3.049 -2.953 -2.385 1.00 0.00 O ATOM 0 H GLY A 26 4.036 -0.684 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.326 -2.735 -5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.536 -2.457 -4.031 1.00 0.00 H new ATOM 347 N CYS A 27 3.900 -4.669 -3.564 1.00 0.00 N ATOM 348 CA CYS A 27 3.255 -5.692 -2.750 1.00 0.00 C ATOM 349 C CYS A 27 4.214 -6.232 -1.693 1.00 0.00 C ATOM 350 O CYS A 27 5.427 -6.056 -1.795 1.00 0.00 O ATOM 351 CB CYS A 27 2.756 -6.837 -3.634 1.00 0.00 C ATOM 352 SG CYS A 27 2.550 -8.420 -2.755 1.00 0.00 S ATOM 0 H CYS A 27 4.470 -5.035 -4.327 1.00 0.00 H new ATOM 0 HA CYS A 27 2.405 -5.235 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.801 -6.552 -4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.457 -6.979 -4.456 1.00 0.00 H new ATOM 0 HG CYS A 27 1.672 -8.279 -1.807 1.00 0.00 H new ATOM 357 N GLU A 28 3.660 -6.890 -0.680 1.00 0.00 N ATOM 358 CA GLU A 28 4.466 -7.455 0.396 1.00 0.00 C ATOM 359 C GLU A 28 4.551 -8.973 0.272 1.00 0.00 C ATOM 360 O GLU A 28 5.613 -9.564 0.467 1.00 0.00 O ATOM 361 CB GLU A 28 3.879 -7.075 1.757 1.00 0.00 C ATOM 362 CG GLU A 28 4.642 -7.659 2.934 1.00 0.00 C ATOM 363 CD GLU A 28 4.397 -6.900 4.223 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.266 -6.973 4.748 1.00 0.00 O ATOM 365 OE2 GLU A 28 5.335 -6.233 4.707 1.00 0.00 O ATOM 0 H GLU A 28 2.657 -7.045 -0.582 1.00 0.00 H new ATOM 0 HA GLU A 28 5.472 -7.044 0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.865 -5.989 1.847 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.843 -7.412 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.351 -8.701 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.709 -7.652 2.710 1.00 0.00 H new ATOM 372 N MET A 29 3.424 -9.599 -0.052 1.00 0.00 N ATOM 373 CA MET A 29 3.371 -11.048 -0.202 1.00 0.00 C ATOM 374 C MET A 29 4.180 -11.499 -1.414 1.00 0.00 C ATOM 375 O MET A 29 5.291 -12.013 -1.276 1.00 0.00 O ATOM 376 CB MET A 29 1.921 -11.516 -0.339 1.00 0.00 C ATOM 377 CG MET A 29 1.044 -11.133 0.842 1.00 0.00 C ATOM 378 SD MET A 29 1.755 -11.629 2.423 1.00 0.00 S ATOM 379 CE MET A 29 0.511 -12.777 3.008 1.00 0.00 C ATOM 0 H MET A 29 2.536 -9.125 -0.216 1.00 0.00 H new ATOM 0 HA MET A 29 3.807 -11.497 0.691 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.496 -11.093 -1.249 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.907 -12.600 -0.455 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.889 -10.054 0.840 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.064 -11.596 0.727 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.808 -13.171 3.980 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.445 -12.261 3.102 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.411 -13.598 2.298 1.00 0.00 H new ATOM 389 N CYS A 30 3.617 -11.305 -2.601 1.00 0.00 N ATOM 390 CA CYS A 30 4.285 -11.692 -3.838 1.00 0.00 C ATOM 391 C CYS A 30 5.082 -10.525 -4.414 1.00 0.00 C ATOM 392 O CYS A 30 5.452 -10.533 -5.589 1.00 0.00 O ATOM 393 CB CYS A 30 3.260 -12.180 -4.864 1.00 0.00 C ATOM 394 SG CYS A 30 2.119 -10.886 -5.449 1.00 0.00 S ATOM 0 H CYS A 30 2.698 -10.882 -2.733 1.00 0.00 H new ATOM 0 HA CYS A 30 4.976 -12.504 -3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.790 -12.597 -5.721 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.679 -12.990 -4.424 1.00 0.00 H new ATOM 0 HG CYS A 30 2.170 -9.866 -4.644 1.00 0.00 H new ATOM 399 N CYS A 31 5.343 -9.525 -3.579 1.00 0.00 N ATOM 400 CA CYS A 31 6.096 -8.351 -4.005 1.00 0.00 C ATOM 401 C CYS A 31 5.801 -8.015 -5.463 1.00 0.00 C ATOM 402 O CYS A 31 6.674 -7.539 -6.189 1.00 0.00 O ATOM 403 CB CYS A 31 7.595 -8.585 -3.815 1.00 0.00 C ATOM 404 SG CYS A 31 8.265 -9.932 -4.818 1.00 0.00 S ATOM 0 H CYS A 31 5.044 -9.504 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 31 5.787 -7.507 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.129 -7.666 -4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.788 -8.798 -2.764 1.00 0.00 H new ATOM 0 HG CYS A 31 7.308 -10.474 -5.511 1.00 0.00 H new ATOM 410 N ARG A 32 4.567 -8.269 -5.886 1.00 0.00 N ATOM 411 CA ARG A 32 4.158 -7.996 -7.259 1.00 0.00 C ATOM 412 C ARG A 32 3.853 -6.514 -7.451 1.00 0.00 C ATOM 413 O ARG A 32 2.948 -5.969 -6.820 1.00 0.00 O ATOM 414 CB ARG A 32 2.930 -8.832 -7.623 1.00 0.00 C ATOM 415 CG ARG A 32 2.395 -8.553 -9.018 1.00 0.00 C ATOM 416 CD ARG A 32 0.999 -9.128 -9.205 1.00 0.00 C ATOM 417 NE ARG A 32 0.536 -9.001 -10.584 1.00 0.00 N ATOM 418 CZ ARG A 32 1.062 -9.675 -11.601 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.064 -10.518 -11.394 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.585 -9.506 -12.828 1.00 0.00 N ATOM 0 H ARG A 32 3.833 -8.663 -5.298 1.00 0.00 H new ATOM 0 HA ARG A 32 4.983 -8.268 -7.918 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.185 -9.889 -7.545 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.141 -8.640 -6.895 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.373 -7.477 -9.192 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.069 -8.982 -9.760 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.998 -10.179 -8.918 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.304 -8.615 -8.540 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.233 -8.360 -10.777 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.433 -10.650 -10.452 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.466 -11.034 -12.176 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.186 -8.858 -12.991 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.989 -10.024 -13.608 1.00 0.00 H new ATOM 434 N ALA A 33 4.615 -5.867 -8.326 1.00 0.00 N ATOM 435 CA ALA A 33 4.426 -4.448 -8.603 1.00 0.00 C ATOM 436 C ALA A 33 2.944 -4.087 -8.629 1.00 0.00 C ATOM 437 O ALA A 33 2.101 -4.911 -8.985 1.00 0.00 O ATOM 438 CB ALA A 33 5.085 -4.075 -9.922 1.00 0.00 C ATOM 0 H ALA A 33 5.370 -6.303 -8.856 1.00 0.00 H new ATOM 0 HA ALA A 33 4.898 -3.880 -7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.936 -3.013 -10.116 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.153 -4.288 -9.868 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.639 -4.657 -10.729 1.00 0.00 H new ATOM 444 N ARG A 34 2.634 -2.852 -8.249 1.00 0.00 N ATOM 445 CA ARG A 34 1.254 -2.383 -8.227 1.00 0.00 C ATOM 446 C ARG A 34 0.735 -2.154 -9.644 1.00 0.00 C ATOM 447 O ARG A 34 1.451 -1.674 -10.523 1.00 0.00 O ATOM 448 CB ARG A 34 1.145 -1.090 -7.417 1.00 0.00 C ATOM 449 CG ARG A 34 -0.243 -0.471 -7.443 1.00 0.00 C ATOM 450 CD ARG A 34 -0.181 1.040 -7.283 1.00 0.00 C ATOM 451 NE ARG A 34 0.368 1.694 -8.468 1.00 0.00 N ATOM 452 CZ ARG A 34 0.349 3.009 -8.658 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.190 3.806 -7.745 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.869 3.529 -9.762 1.00 0.00 N ATOM 0 H ARG A 34 3.320 -2.158 -7.952 1.00 0.00 H new ATOM 0 HA ARG A 34 0.643 -3.152 -7.754 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.423 -1.294 -6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.863 -0.367 -7.804 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.736 -0.719 -8.383 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.848 -0.898 -6.644 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.182 1.425 -7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.431 1.288 -6.416 1.00 0.00 H new ATOM 0 HE ARG A 34 0.789 1.109 -9.190 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.591 3.410 -6.895 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.203 4.815 -7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.284 2.919 -10.466 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.854 4.539 -9.906 1.00 0.00 H new ATOM 468 N PRO A 35 -0.539 -2.505 -9.872 1.00 0.00 N ATOM 469 CA PRO A 35 -1.182 -2.346 -11.180 1.00 0.00 C ATOM 470 C PRO A 35 -1.419 -0.883 -11.536 1.00 0.00 C ATOM 471 O PRO A 35 -2.028 -0.139 -10.767 1.00 0.00 O ATOM 472 CB PRO A 35 -2.516 -3.078 -11.010 1.00 0.00 C ATOM 473 CG PRO A 35 -2.792 -3.028 -9.547 1.00 0.00 C ATOM 474 CD PRO A 35 -1.451 -3.083 -8.870 1.00 0.00 C ATOM 0 HA PRO A 35 -0.564 -2.738 -11.988 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.309 -2.593 -11.579 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.451 -4.106 -11.366 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.326 -2.115 -9.282 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.419 -3.865 -9.239 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.445 -2.510 -7.943 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.171 -4.105 -8.614 1.00 0.00 H new