USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 356 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.243 K(o=-0.24,f=-2.4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -2.98! C(o=-3!,f=-7.5!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -7.08! C(o=-7.1!,f=-9!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.0489 X(o=-0.049,f=-0.15) USER MOD Single : A 33 GLN : amide:sc= -0.0841 X(o=-0.084,f=-0.0053) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.067 -14.235 -13.938 1.00 0.00 N ATOM 2 CA ARG A 1 12.259 -13.411 -14.036 1.00 0.00 C ATOM 3 C ARG A 1 13.335 -13.917 -13.073 1.00 0.00 C ATOM 4 O ARG A 1 13.650 -13.255 -12.085 1.00 0.00 O ATOM 5 CB ARG A 1 11.946 -11.947 -13.717 1.00 0.00 C ATOM 6 CG ARG A 1 12.332 -11.037 -14.885 1.00 0.00 C ATOM 7 CD ARG A 1 11.278 -9.950 -15.104 1.00 0.00 C ATOM 8 NE ARG A 1 11.609 -9.159 -16.310 1.00 0.00 N ATOM 9 CZ ARG A 1 12.424 -8.083 -16.309 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.999 -7.660 -15.163 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.651 -7.451 -17.445 1.00 0.00 N ATOM 0 H1 ARG A 1 10.345 -13.880 -14.597 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.304 -15.218 -14.180 1.00 0.00 H new ATOM 0 H3 ARG A 1 10.698 -14.197 -12.967 1.00 0.00 H new ATOM 0 HA ARG A 1 12.624 -13.477 -15.061 1.00 0.00 H new ATOM 0 HB2 ARG A 1 10.883 -11.837 -13.502 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.486 -11.643 -12.820 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.300 -10.576 -14.687 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.441 -11.631 -15.793 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.293 -10.404 -15.216 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.231 -9.297 -14.233 1.00 0.00 H new ATOM 0 HE ARG A 1 11.195 -9.445 -17.198 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.819 -8.154 -14.289 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.614 -6.846 -15.171 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.213 -7.777 -18.306 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.264 -6.636 -17.462 1.00 0.00 H new ATOM 24 N GLN A 2 13.868 -15.087 -13.392 1.00 0.00 N ATOM 25 CA GLN A 2 14.901 -15.690 -12.567 1.00 0.00 C ATOM 26 C GLN A 2 16.276 -15.489 -13.206 1.00 0.00 C ATOM 27 O GLN A 2 16.892 -16.444 -13.677 1.00 0.00 O ATOM 28 CB GLN A 2 14.617 -17.174 -12.332 1.00 0.00 C ATOM 29 CG GLN A 2 14.306 -17.889 -13.648 1.00 0.00 C ATOM 30 CD GLN A 2 14.731 -19.358 -13.589 1.00 0.00 C ATOM 31 OE1 GLN A 2 15.353 -19.813 -12.644 1.00 0.00 O ATOM 32 NE2 GLN A 2 14.362 -20.071 -14.649 1.00 0.00 N ATOM 0 H GLN A 2 13.604 -15.634 -14.211 1.00 0.00 H new ATOM 0 HA GLN A 2 14.898 -15.195 -11.596 1.00 0.00 H new ATOM 0 HB2 GLN A 2 15.478 -17.641 -11.855 1.00 0.00 H new ATOM 0 HB3 GLN A 2 13.776 -17.283 -11.648 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.238 -17.824 -13.858 1.00 0.00 H new ATOM 0 HG3 GLN A 2 14.823 -17.390 -14.468 1.00 0.00 H new ATOM 0 HE21 GLN A 2 13.842 -19.627 -15.406 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.599 -21.062 -14.705 1.00 0.00 H new ATOM 41 N ILE A 3 16.718 -14.239 -13.203 1.00 0.00 N ATOM 42 CA ILE A 3 18.008 -13.900 -13.777 1.00 0.00 C ATOM 43 C ILE A 3 19.097 -14.090 -12.720 1.00 0.00 C ATOM 44 O ILE A 3 20.189 -13.535 -12.840 1.00 0.00 O ATOM 45 CB ILE A 3 17.975 -12.495 -14.380 1.00 0.00 C ATOM 46 CG1 ILE A 3 16.562 -12.129 -14.842 1.00 0.00 C ATOM 47 CG2 ILE A 3 19.000 -12.356 -15.507 1.00 0.00 C ATOM 48 CD1 ILE A 3 15.833 -13.355 -15.398 1.00 0.00 C ATOM 0 H ILE A 3 16.205 -13.449 -12.812 1.00 0.00 H new ATOM 0 HA ILE A 3 18.244 -14.570 -14.604 1.00 0.00 H new ATOM 0 HB ILE A 3 18.254 -11.784 -13.602 1.00 0.00 H new ATOM 0 HG12 ILE A 3 15.998 -11.714 -14.007 1.00 0.00 H new ATOM 0 HG13 ILE A 3 16.615 -11.354 -15.607 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.955 -11.347 -15.918 1.00 0.00 H new ATOM 0 HG22 ILE A 3 20.000 -12.544 -15.115 1.00 0.00 H new ATOM 0 HG23 ILE A 3 18.777 -13.078 -16.293 1.00 0.00 H new ATOM 0 HD11 ILE A 3 14.832 -13.068 -15.719 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.387 -13.753 -16.248 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.761 -14.118 -14.623 1.00 0.00 H new ATOM 60 N LYS A 4 18.763 -14.875 -11.706 1.00 0.00 N ATOM 61 CA LYS A 4 19.700 -15.145 -10.628 1.00 0.00 C ATOM 62 C LYS A 4 19.565 -14.060 -9.558 1.00 0.00 C ATOM 63 O LYS A 4 20.309 -14.052 -8.579 1.00 0.00 O ATOM 64 CB LYS A 4 21.120 -15.294 -11.176 1.00 0.00 C ATOM 65 CG LYS A 4 21.951 -16.230 -10.298 1.00 0.00 C ATOM 66 CD LYS A 4 23.419 -16.230 -10.731 1.00 0.00 C ATOM 67 CE LYS A 4 24.177 -15.061 -10.100 1.00 0.00 C ATOM 68 NZ LYS A 4 24.981 -14.354 -11.120 1.00 0.00 N ATOM 0 H LYS A 4 17.857 -15.333 -11.608 1.00 0.00 H new ATOM 0 HA LYS A 4 19.467 -16.096 -10.150 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.082 -15.683 -12.194 1.00 0.00 H new ATOM 0 HB3 LYS A 4 21.599 -14.316 -11.226 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.876 -15.919 -9.256 1.00 0.00 H new ATOM 0 HG3 LYS A 4 21.550 -17.242 -10.358 1.00 0.00 H new ATOM 0 HD2 LYS A 4 23.887 -17.171 -10.441 1.00 0.00 H new ATOM 0 HD3 LYS A 4 23.481 -16.164 -11.817 1.00 0.00 H new ATOM 0 HE2 LYS A 4 23.472 -14.369 -9.640 1.00 0.00 H new ATOM 0 HE3 LYS A 4 24.827 -15.428 -9.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 25.489 -13.563 -10.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 25.667 -15.014 -11.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 24.353 -13.987 -11.864 1.00 0.00 H new ATOM 81 N ILE A 5 18.609 -13.170 -9.780 1.00 0.00 N ATOM 82 CA ILE A 5 18.367 -12.083 -8.848 1.00 0.00 C ATOM 83 C ILE A 5 17.057 -12.340 -8.099 1.00 0.00 C ATOM 84 O ILE A 5 16.586 -11.484 -7.353 1.00 0.00 O ATOM 85 CB ILE A 5 18.405 -10.736 -9.572 1.00 0.00 C ATOM 86 CG1 ILE A 5 19.538 -10.699 -10.601 1.00 0.00 C ATOM 87 CG2 ILE A 5 18.498 -9.578 -8.575 1.00 0.00 C ATOM 88 CD1 ILE A 5 20.829 -10.170 -9.974 1.00 0.00 C ATOM 0 H ILE A 5 17.993 -13.180 -10.593 1.00 0.00 H new ATOM 0 HA ILE A 5 19.160 -12.040 -8.101 1.00 0.00 H new ATOM 0 HB ILE A 5 17.469 -10.615 -10.118 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.706 -11.700 -10.999 1.00 0.00 H new ATOM 0 HG13 ILE A 5 19.251 -10.066 -11.441 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.523 -8.633 -9.117 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.630 -9.595 -7.916 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.407 -9.681 -7.982 1.00 0.00 H new ATOM 0 HD11 ILE A 5 21.618 -10.154 -10.726 1.00 0.00 H new ATOM 0 HD12 ILE A 5 20.664 -9.160 -9.599 1.00 0.00 H new ATOM 0 HD13 ILE A 5 21.126 -10.819 -9.150 1.00 0.00 H new ATOM 100 N TRP A 6 16.508 -13.525 -8.325 1.00 0.00 N ATOM 101 CA TRP A 6 15.262 -13.906 -7.680 1.00 0.00 C ATOM 102 C TRP A 6 15.246 -13.291 -6.280 1.00 0.00 C ATOM 103 O TRP A 6 14.308 -12.580 -5.921 1.00 0.00 O ATOM 104 CB TRP A 6 15.096 -15.427 -7.667 1.00 0.00 C ATOM 105 CG TRP A 6 16.269 -16.188 -8.290 1.00 0.00 C ATOM 106 CD1 TRP A 6 16.425 -16.558 -9.568 1.00 0.00 C ATOM 107 CD2 TRP A 6 17.449 -16.658 -7.606 1.00 0.00 C ATOM 108 NE1 TRP A 6 17.616 -17.230 -9.758 1.00 0.00 N ATOM 109 CE2 TRP A 6 18.258 -17.292 -8.526 1.00 0.00 C ATOM 110 CE3 TRP A 6 17.821 -16.550 -6.254 1.00 0.00 C ATOM 111 CZ2 TRP A 6 19.490 -17.869 -8.195 1.00 0.00 C ATOM 112 CZ3 TRP A 6 19.055 -17.131 -5.939 1.00 0.00 C ATOM 113 CH2 TRP A 6 19.881 -17.774 -6.854 1.00 0.00 C ATOM 0 H TRP A 6 16.902 -14.233 -8.945 1.00 0.00 H new ATOM 0 HA TRP A 6 14.406 -13.524 -8.237 1.00 0.00 H new ATOM 0 HB2 TRP A 6 14.967 -15.759 -6.637 1.00 0.00 H new ATOM 0 HB3 TRP A 6 14.183 -15.687 -8.202 1.00 0.00 H new ATOM 0 HD1 TRP A 6 15.709 -16.356 -10.351 1.00 0.00 H new ATOM 0 HE1 TRP A 6 17.961 -17.611 -10.639 1.00 0.00 H new ATOM 0 HE3 TRP A 6 17.204 -16.058 -5.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 20.105 -18.361 -8.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 19.389 -17.076 -4.913 1.00 0.00 H new ATOM 0 HH2 TRP A 6 20.820 -18.198 -6.532 1.00 0.00 H new ATOM 124 N PHE A 7 16.295 -13.585 -5.526 1.00 0.00 N ATOM 125 CA PHE A 7 16.413 -13.069 -4.173 1.00 0.00 C ATOM 126 C PHE A 7 15.981 -11.603 -4.106 1.00 0.00 C ATOM 127 O PHE A 7 15.227 -11.215 -3.216 1.00 0.00 O ATOM 128 CB PHE A 7 17.888 -13.173 -3.782 1.00 0.00 C ATOM 129 CG PHE A 7 18.152 -14.089 -2.586 1.00 0.00 C ATOM 130 CD1 PHE A 7 18.335 -15.422 -2.777 1.00 0.00 C ATOM 131 CD2 PHE A 7 18.204 -13.569 -1.330 1.00 0.00 C ATOM 132 CE1 PHE A 7 18.581 -16.272 -1.667 1.00 0.00 C ATOM 133 CE2 PHE A 7 18.449 -14.419 -0.219 1.00 0.00 C ATOM 134 CZ PHE A 7 18.633 -15.753 -0.410 1.00 0.00 C ATOM 0 H PHE A 7 17.071 -14.174 -5.827 1.00 0.00 H new ATOM 0 HA PHE A 7 15.773 -13.639 -3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 7 18.455 -13.538 -4.638 1.00 0.00 H new ATOM 0 HB3 PHE A 7 18.264 -12.176 -3.553 1.00 0.00 H new ATOM 0 HD1 PHE A 7 18.293 -15.835 -3.774 1.00 0.00 H new ATOM 0 HD2 PHE A 7 18.059 -12.510 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 7 18.727 -17.331 -1.820 1.00 0.00 H new ATOM 0 HE2 PHE A 7 18.489 -14.006 0.778 1.00 0.00 H new ATOM 0 HZ PHE A 7 18.820 -16.399 0.435 1.00 0.00 H new ATOM 144 N GLN A 8 16.478 -10.829 -5.059 1.00 0.00 N ATOM 145 CA GLN A 8 16.153 -9.414 -5.119 1.00 0.00 C ATOM 146 C GLN A 8 15.365 -9.104 -6.393 1.00 0.00 C ATOM 147 O GLN A 8 15.438 -7.993 -6.918 1.00 0.00 O ATOM 148 CB GLN A 8 17.418 -8.556 -5.034 1.00 0.00 C ATOM 149 CG GLN A 8 17.068 -7.079 -4.847 1.00 0.00 C ATOM 150 CD GLN A 8 18.262 -6.297 -4.296 1.00 0.00 C ATOM 151 OE1 GLN A 8 19.153 -5.885 -5.019 1.00 0.00 O ATOM 152 NE2 GLN A 8 18.229 -6.118 -2.978 1.00 0.00 N ATOM 0 H GLN A 8 17.103 -11.155 -5.796 1.00 0.00 H new ATOM 0 HA GLN A 8 15.529 -9.168 -4.260 1.00 0.00 H new ATOM 0 HB2 GLN A 8 18.036 -8.895 -4.203 1.00 0.00 H new ATOM 0 HB3 GLN A 8 18.008 -8.681 -5.942 1.00 0.00 H new ATOM 0 HG2 GLN A 8 16.758 -6.652 -5.801 1.00 0.00 H new ATOM 0 HG3 GLN A 8 16.222 -6.986 -4.166 1.00 0.00 H new ATOM 0 HE21 GLN A 8 17.452 -6.490 -2.432 1.00 0.00 H new ATOM 0 HE22 GLN A 8 18.981 -5.609 -2.514 1.00 0.00 H new ATOM 161 N ASN A 9 14.630 -10.106 -6.854 1.00 0.00 N ATOM 162 CA ASN A 9 13.830 -9.953 -8.058 1.00 0.00 C ATOM 163 C ASN A 9 13.366 -8.500 -8.176 1.00 0.00 C ATOM 164 O ASN A 9 13.830 -7.766 -9.047 1.00 0.00 O ATOM 165 CB ASN A 9 12.586 -10.844 -8.008 1.00 0.00 C ATOM 166 CG ASN A 9 12.285 -11.441 -9.384 1.00 0.00 C ATOM 167 OD1 ASN A 9 11.175 -11.379 -9.885 1.00 0.00 O ATOM 168 ND2 ASN A 9 13.331 -12.021 -9.963 1.00 0.00 N ATOM 0 H ASN A 9 14.572 -11.025 -6.416 1.00 0.00 H new ATOM 0 HA ASN A 9 14.445 -10.239 -8.911 1.00 0.00 H new ATOM 0 HB2 ASN A 9 12.737 -11.645 -7.285 1.00 0.00 H new ATOM 0 HB3 ASN A 9 11.731 -10.262 -7.665 1.00 0.00 H new ATOM 0 HD21 ASN A 9 13.232 -12.450 -10.883 1.00 0.00 H new ATOM 0 HD22 ASN A 9 14.233 -12.037 -9.487 1.00 0.00 H new ATOM 175 N ARG A 10 12.455 -8.129 -7.288 1.00 0.00 N ATOM 176 CA ARG A 10 11.923 -6.777 -7.282 1.00 0.00 C ATOM 177 C ARG A 10 10.753 -6.671 -6.303 1.00 0.00 C ATOM 178 O ARG A 10 10.455 -5.589 -5.799 1.00 0.00 O ATOM 179 CB ARG A 10 11.451 -6.364 -8.678 1.00 0.00 C ATOM 180 CG ARG A 10 10.486 -7.400 -9.258 1.00 0.00 C ATOM 181 CD ARG A 10 11.246 -8.528 -9.956 1.00 0.00 C ATOM 182 NE ARG A 10 10.434 -9.076 -11.066 1.00 0.00 N ATOM 183 CZ ARG A 10 10.008 -8.350 -12.122 1.00 0.00 C ATOM 184 NH1 ARG A 10 10.315 -7.039 -12.221 1.00 0.00 N ATOM 185 NH2 ARG A 10 9.287 -8.941 -13.056 1.00 0.00 N ATOM 0 H ARG A 10 12.072 -8.741 -6.568 1.00 0.00 H new ATOM 0 HA ARG A 10 12.724 -6.107 -6.969 1.00 0.00 H new ATOM 0 HB2 ARG A 10 10.960 -5.392 -8.627 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.311 -6.252 -9.339 1.00 0.00 H new ATOM 0 HG2 ARG A 10 9.868 -7.813 -8.461 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.812 -6.918 -9.967 1.00 0.00 H new ATOM 0 HD2 ARG A 10 12.196 -8.155 -10.339 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.479 -9.317 -9.241 1.00 0.00 H new ATOM 0 HE ARG A 10 10.181 -10.063 -11.031 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.873 -6.590 -11.495 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.989 -6.498 -13.022 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.059 -9.932 -12.974 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.957 -8.407 -13.860 1.00 0.00 H new ATOM 198 N ARG A 11 10.119 -7.809 -6.063 1.00 0.00 N ATOM 199 CA ARG A 11 8.987 -7.859 -5.154 1.00 0.00 C ATOM 200 C ARG A 11 9.473 -7.898 -3.703 1.00 0.00 C ATOM 201 O ARG A 11 8.678 -8.089 -2.785 1.00 0.00 O ATOM 202 CB ARG A 11 8.114 -9.085 -5.426 1.00 0.00 C ATOM 203 CG ARG A 11 6.704 -8.890 -4.867 1.00 0.00 C ATOM 204 CD ARG A 11 5.729 -9.902 -5.471 1.00 0.00 C ATOM 205 NE ARG A 11 6.135 -11.277 -5.105 1.00 0.00 N ATOM 206 CZ ARG A 11 5.384 -12.375 -5.335 1.00 0.00 C ATOM 207 NH1 ARG A 11 4.179 -12.268 -5.935 1.00 0.00 N ATOM 208 NH2 ARG A 11 5.846 -13.556 -4.965 1.00 0.00 N ATOM 0 H ARG A 11 10.368 -8.705 -6.483 1.00 0.00 H new ATOM 0 HA ARG A 11 8.391 -6.961 -5.317 1.00 0.00 H new ATOM 0 HB2 ARG A 11 8.061 -9.267 -6.499 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.569 -9.967 -4.975 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.721 -8.999 -3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.361 -7.878 -5.081 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.719 -9.705 -5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.708 -9.797 -6.556 1.00 0.00 H new ATOM 0 HE ARG A 11 7.039 -11.403 -4.650 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.830 -11.352 -6.218 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.618 -13.103 -6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.757 -13.628 -4.513 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.291 -14.396 -5.131 1.00 0.00 H new ATOM 221 N MET A 12 10.775 -7.717 -3.544 1.00 0.00 N ATOM 222 CA MET A 12 11.376 -7.730 -2.221 1.00 0.00 C ATOM 223 C MET A 12 11.360 -6.332 -1.598 1.00 0.00 C ATOM 224 O MET A 12 12.225 -5.999 -0.789 1.00 0.00 O ATOM 225 CB MET A 12 12.819 -8.227 -2.321 1.00 0.00 C ATOM 226 CG MET A 12 12.868 -9.755 -2.403 1.00 0.00 C ATOM 227 SD MET A 12 13.736 -10.415 -0.991 1.00 0.00 S ATOM 228 CE MET A 12 12.377 -11.170 -0.115 1.00 0.00 C ATOM 0 H MET A 12 11.431 -7.560 -4.309 1.00 0.00 H new ATOM 0 HA MET A 12 10.795 -8.398 -1.585 1.00 0.00 H new ATOM 0 HB2 MET A 12 13.296 -7.796 -3.202 1.00 0.00 H new ATOM 0 HB3 MET A 12 13.385 -7.887 -1.454 1.00 0.00 H new ATOM 0 HG2 MET A 12 11.856 -10.158 -2.439 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.366 -10.062 -3.323 1.00 0.00 H new ATOM 0 HE1 MET A 12 12.746 -11.633 0.800 1.00 0.00 H new ATOM 0 HE2 MET A 12 11.638 -10.409 0.136 1.00 0.00 H new ATOM 0 HE3 MET A 12 11.915 -11.930 -0.745 1.00 0.00 H new ATOM 238 N LYS A 13 10.367 -5.553 -1.997 1.00 0.00 N ATOM 239 CA LYS A 13 10.225 -4.200 -1.488 1.00 0.00 C ATOM 240 C LYS A 13 8.751 -3.794 -1.527 1.00 0.00 C ATOM 241 O LYS A 13 8.097 -3.716 -0.489 1.00 0.00 O ATOM 242 CB LYS A 13 11.147 -3.243 -2.248 1.00 0.00 C ATOM 243 CG LYS A 13 11.762 -2.208 -1.303 1.00 0.00 C ATOM 244 CD LYS A 13 11.240 -0.804 -1.613 1.00 0.00 C ATOM 245 CE LYS A 13 11.971 0.250 -0.777 1.00 0.00 C ATOM 246 NZ LYS A 13 11.443 0.273 0.605 1.00 0.00 N ATOM 0 H LYS A 13 9.652 -5.833 -2.668 1.00 0.00 H new ATOM 0 HA LYS A 13 10.540 -4.151 -0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 13 11.939 -3.808 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.584 -2.736 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 13 11.527 -2.468 -0.271 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.848 -2.225 -1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 13 11.373 -0.589 -2.673 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.170 -0.757 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.039 0.033 -0.761 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.852 1.232 -1.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.950 0.993 1.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.429 0.502 0.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.579 -0.660 1.044 1.00 0.00 H new ATOM 259 N TRP A 14 8.271 -3.547 -2.737 1.00 0.00 N ATOM 260 CA TRP A 14 6.886 -3.152 -2.927 1.00 0.00 C ATOM 261 C TRP A 14 6.015 -4.403 -2.797 1.00 0.00 C ATOM 262 O TRP A 14 5.283 -4.752 -3.721 1.00 0.00 O ATOM 263 CB TRP A 14 6.699 -2.429 -4.262 1.00 0.00 C ATOM 264 CG TRP A 14 7.799 -1.414 -4.580 1.00 0.00 C ATOM 265 CD1 TRP A 14 7.778 -0.088 -4.390 1.00 0.00 C ATOM 266 CD2 TRP A 14 9.092 -1.700 -5.155 1.00 0.00 C ATOM 267 NE1 TRP A 14 8.957 0.501 -4.800 1.00 0.00 N ATOM 268 CE2 TRP A 14 9.782 -0.511 -5.279 1.00 0.00 C ATOM 269 CE3 TRP A 14 9.659 -2.922 -5.556 1.00 0.00 C ATOM 270 CZ2 TRP A 14 11.077 -0.428 -5.804 1.00 0.00 C ATOM 271 CZ3 TRP A 14 10.954 -2.821 -6.080 1.00 0.00 C ATOM 272 CH2 TRP A 14 11.662 -1.632 -6.211 1.00 0.00 C ATOM 0 H TRP A 14 8.817 -3.613 -3.596 1.00 0.00 H new ATOM 0 HA TRP A 14 6.582 -2.435 -2.164 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.659 -3.169 -5.062 1.00 0.00 H new ATOM 0 HB3 TRP A 14 5.737 -1.916 -4.254 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.943 0.452 -3.969 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.182 1.495 -4.759 1.00 0.00 H new ATOM 0 HE3 TRP A 14 9.138 -3.864 -5.467 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 11.597 0.515 -5.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.436 -3.731 -6.405 1.00 0.00 H new ATOM 0 HH2 TRP A 14 12.659 -1.638 -6.625 1.00 0.00 H new ATOM 283 N LYS A 15 6.124 -5.044 -1.643 1.00 0.00 N ATOM 284 CA LYS A 15 5.356 -6.250 -1.381 1.00 0.00 C ATOM 285 C LYS A 15 5.599 -6.701 0.061 1.00 0.00 C ATOM 286 O LYS A 15 5.830 -7.882 0.315 1.00 0.00 O ATOM 287 CB LYS A 15 5.673 -7.324 -2.423 1.00 0.00 C ATOM 288 CG LYS A 15 4.529 -8.335 -2.534 1.00 0.00 C ATOM 289 CD LYS A 15 4.954 -9.703 -1.996 1.00 0.00 C ATOM 290 CE LYS A 15 3.855 -10.315 -1.124 1.00 0.00 C ATOM 291 NZ LYS A 15 4.384 -11.459 -0.351 1.00 0.00 N ATOM 0 H LYS A 15 6.732 -4.751 -0.878 1.00 0.00 H new ATOM 0 HA LYS A 15 4.289 -6.051 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.845 -6.856 -3.392 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.594 -7.840 -2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.664 -7.974 -1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.221 -8.429 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.178 -10.371 -2.828 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.870 -9.600 -1.414 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.460 -9.560 -0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.026 -10.644 -1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.625 -11.862 0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.740 -12.185 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.160 -11.135 0.261 1.00 0.00 H new ATOM 304 N LYS A 16 5.538 -5.736 0.967 1.00 0.00 N ATOM 305 CA LYS A 16 5.749 -6.019 2.376 1.00 0.00 C ATOM 306 C LYS A 16 4.418 -6.417 3.017 1.00 0.00 C ATOM 307 O LYS A 16 4.382 -7.267 3.905 1.00 0.00 O ATOM 308 CB LYS A 16 6.432 -4.836 3.064 1.00 0.00 C ATOM 309 CG LYS A 16 7.865 -4.659 2.557 1.00 0.00 C ATOM 310 CD LYS A 16 8.454 -3.328 3.028 1.00 0.00 C ATOM 311 CE LYS A 16 9.881 -3.513 3.548 1.00 0.00 C ATOM 312 NZ LYS A 16 10.855 -2.913 2.610 1.00 0.00 N ATOM 0 H LYS A 16 5.345 -4.758 0.752 1.00 0.00 H new ATOM 0 HA LYS A 16 6.427 -6.864 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.862 -3.925 2.880 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.441 -4.994 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.485 -5.481 2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.877 -4.701 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.453 -2.614 2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.828 -2.907 3.815 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.980 -3.050 4.530 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.094 -4.575 3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.819 -3.047 2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.771 -3.373 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.661 -1.896 2.511 1.00 0.00 H new ATOM 325 N ARG A 17 3.356 -5.784 2.541 1.00 0.00 N ATOM 326 CA ARG A 17 2.025 -6.061 3.056 1.00 0.00 C ATOM 327 C ARG A 17 1.009 -5.092 2.450 1.00 0.00 C ATOM 328 O ARG A 17 -0.150 -5.449 2.247 1.00 0.00 O ATOM 329 CB ARG A 17 1.989 -5.941 4.581 1.00 0.00 C ATOM 330 CG ARG A 17 2.540 -4.588 5.037 1.00 0.00 C ATOM 331 CD ARG A 17 4.035 -4.683 5.350 1.00 0.00 C ATOM 332 NE ARG A 17 4.340 -3.934 6.590 1.00 0.00 N ATOM 333 CZ ARG A 17 5.391 -4.199 7.395 1.00 0.00 C ATOM 334 NH1 ARG A 17 6.247 -5.200 7.096 1.00 0.00 N ATOM 335 NH2 ARG A 17 5.569 -3.466 8.478 1.00 0.00 N ATOM 0 H ARG A 17 3.390 -5.080 1.804 1.00 0.00 H new ATOM 0 HA ARG A 17 1.767 -7.083 2.777 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.965 -6.059 4.935 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.574 -6.745 5.027 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.374 -3.843 4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.000 -4.251 5.922 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.325 -5.727 5.465 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.615 -4.280 4.520 1.00 0.00 H new ATOM 0 HE ARG A 17 3.717 -3.170 6.853 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.102 -5.762 6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.039 -5.394 7.709 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.917 -2.712 8.696 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.358 -3.653 9.097 1.00 0.00 H new ATOM 348 N VAL A 18 1.480 -3.884 2.178 1.00 0.00 N ATOM 349 CA VAL A 18 0.627 -2.860 1.600 1.00 0.00 C ATOM 350 C VAL A 18 0.567 -3.050 0.082 1.00 0.00 C ATOM 351 O VAL A 18 -0.494 -3.335 -0.470 1.00 0.00 O ATOM 352 CB VAL A 18 1.122 -1.471 2.009 1.00 0.00 C ATOM 353 CG1 VAL A 18 0.437 -0.380 1.186 1.00 0.00 C ATOM 354 CG2 VAL A 18 0.919 -1.238 3.508 1.00 0.00 C ATOM 0 H VAL A 18 2.442 -3.591 2.347 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.390 -2.952 1.981 1.00 0.00 H new ATOM 0 HB VAL A 18 2.191 -1.422 1.804 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.807 0.597 1.497 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.655 -0.531 0.129 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.640 -0.427 1.345 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.279 -0.244 3.774 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.141 -1.316 3.748 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.475 -1.988 4.071 1.00 0.00 H new ATOM 364 N PHE A 19 1.720 -2.882 -0.549 1.00 0.00 N ATOM 365 CA PHE A 19 1.812 -3.031 -1.991 1.00 0.00 C ATOM 366 C PHE A 19 1.168 -4.341 -2.449 1.00 0.00 C ATOM 367 O PHE A 19 0.820 -4.490 -3.620 1.00 0.00 O ATOM 368 CB PHE A 19 3.301 -3.059 -2.343 1.00 0.00 C ATOM 369 CG PHE A 19 4.112 -1.931 -1.704 1.00 0.00 C ATOM 370 CD1 PHE A 19 4.172 -0.711 -2.302 1.00 0.00 C ATOM 371 CD2 PHE A 19 4.775 -2.147 -0.535 1.00 0.00 C ATOM 372 CE1 PHE A 19 4.925 0.336 -1.708 1.00 0.00 C ATOM 373 CE2 PHE A 19 5.529 -1.101 0.058 1.00 0.00 C ATOM 374 CZ PHE A 19 5.587 0.119 -0.540 1.00 0.00 C ATOM 0 H PHE A 19 2.598 -2.644 -0.088 1.00 0.00 H new ATOM 0 HA PHE A 19 1.292 -2.210 -2.484 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.720 -4.016 -2.031 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.409 -3.002 -3.426 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.646 -0.538 -3.230 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.727 -3.115 -0.058 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.972 1.304 -2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.057 -1.274 0.984 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.159 0.916 -0.087 1.00 0.00 H new ATOM 384 N ASN A 20 1.027 -5.258 -1.503 1.00 0.00 N ATOM 385 CA ASN A 20 0.431 -6.550 -1.795 1.00 0.00 C ATOM 386 C ASN A 20 -1.085 -6.389 -1.927 1.00 0.00 C ATOM 387 O ASN A 20 -1.666 -6.765 -2.944 1.00 0.00 O ATOM 388 CB ASN A 20 0.703 -7.549 -0.668 1.00 0.00 C ATOM 389 CG ASN A 20 0.883 -8.964 -1.221 1.00 0.00 C ATOM 390 OD1 ASN A 20 0.761 -9.214 -2.409 1.00 0.00 O ATOM 391 ND2 ASN A 20 1.181 -9.872 -0.297 1.00 0.00 N ATOM 0 H ASN A 20 1.316 -5.131 -0.533 1.00 0.00 H new ATOM 0 HA ASN A 20 0.869 -6.922 -2.721 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.598 -7.252 -0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.123 -7.535 0.043 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.322 -10.846 -0.566 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.268 -9.595 0.681 1.00 0.00 H new ATOM 398 N ASP A 21 -1.682 -5.829 -0.885 1.00 0.00 N ATOM 399 CA ASP A 21 -3.119 -5.614 -0.873 1.00 0.00 C ATOM 400 C ASP A 21 -3.454 -4.392 -1.732 1.00 0.00 C ATOM 401 O ASP A 21 -4.387 -3.651 -1.425 1.00 0.00 O ATOM 402 CB ASP A 21 -3.624 -5.348 0.546 1.00 0.00 C ATOM 403 CG ASP A 21 -3.500 -3.896 1.015 1.00 0.00 C ATOM 404 OD1 ASP A 21 -2.391 -3.391 1.242 1.00 0.00 O ATOM 405 OD2 ASP A 21 -4.619 -3.268 1.149 1.00 0.00 O ATOM 0 H ASP A 21 -1.197 -5.518 -0.043 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.598 -6.512 -1.263 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -4.671 -5.645 0.604 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.073 -5.986 1.237 1.00 0.00 H new ATOM 411 N ALA A 22 -2.675 -4.219 -2.789 1.00 0.00 N ATOM 412 CA ALA A 22 -2.878 -3.100 -3.693 1.00 0.00 C ATOM 413 C ALA A 22 -4.325 -3.107 -4.191 1.00 0.00 C ATOM 414 O ALA A 22 -4.892 -2.054 -4.475 1.00 0.00 O ATOM 415 CB ALA A 22 -1.867 -3.180 -4.839 1.00 0.00 C ATOM 0 H ALA A 22 -1.902 -4.835 -3.040 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.712 -2.155 -3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.019 -2.341 -5.518 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.855 -3.142 -4.435 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.006 -4.115 -5.382 1.00 0.00 H new ATOM 421 N ARG A 23 -4.880 -4.307 -4.280 1.00 0.00 N ATOM 422 CA ARG A 23 -6.250 -4.465 -4.738 1.00 0.00 C ATOM 423 C ARG A 23 -6.926 -5.622 -4.001 1.00 0.00 C ATOM 424 O ARG A 23 -7.877 -6.215 -4.508 1.00 0.00 O ATOM 425 CB ARG A 23 -6.300 -4.730 -6.244 1.00 0.00 C ATOM 426 CG ARG A 23 -5.444 -3.717 -7.007 1.00 0.00 C ATOM 427 CD ARG A 23 -6.018 -2.304 -6.874 1.00 0.00 C ATOM 428 NE ARG A 23 -6.640 -1.887 -8.151 1.00 0.00 N ATOM 429 CZ ARG A 23 -7.932 -2.109 -8.470 1.00 0.00 C ATOM 430 NH1 ARG A 23 -8.753 -2.745 -7.607 1.00 0.00 N ATOM 431 NH2 ARG A 23 -8.383 -1.693 -9.639 1.00 0.00 N ATOM 0 H ARG A 23 -4.406 -5.179 -4.043 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.780 -3.536 -4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.946 -5.740 -6.451 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.331 -4.676 -6.592 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.424 -3.736 -6.624 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.395 -3.996 -8.060 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.758 -2.277 -6.074 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.227 -1.606 -6.600 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.056 -1.402 -8.832 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.398 -3.062 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.728 -2.908 -7.857 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.757 -1.212 -10.285 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.357 -1.853 -9.896 1.00 0.00 H new ATOM 444 N ASP A 24 -6.407 -5.911 -2.816 1.00 0.00 N ATOM 445 CA ASP A 24 -6.949 -6.988 -2.004 1.00 0.00 C ATOM 446 C ASP A 24 -5.813 -7.654 -1.226 1.00 0.00 C ATOM 447 O ASP A 24 -5.698 -7.476 -0.015 1.00 0.00 O ATOM 448 CB ASP A 24 -7.615 -8.054 -2.876 1.00 0.00 C ATOM 449 CG ASP A 24 -9.126 -7.896 -3.049 1.00 0.00 C ATOM 450 OD1 ASP A 24 -9.871 -7.762 -2.066 1.00 0.00 O ATOM 451 OD2 ASP A 24 -9.540 -7.914 -4.271 1.00 0.00 O ATOM 0 H ASP A 24 -5.617 -5.418 -2.399 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.690 -6.561 -1.328 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -7.148 -8.040 -3.861 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.415 -9.034 -2.442 1.00 0.00 H new ATOM 457 N ILE A 25 -5.003 -8.408 -1.955 1.00 0.00 N ATOM 458 CA ILE A 25 -3.880 -9.103 -1.348 1.00 0.00 C ATOM 459 C ILE A 25 -2.707 -9.121 -2.329 1.00 0.00 C ATOM 460 O ILE A 25 -1.566 -8.868 -1.945 1.00 0.00 O ATOM 461 CB ILE A 25 -4.305 -10.493 -0.870 1.00 0.00 C ATOM 462 CG1 ILE A 25 -5.492 -10.405 0.090 1.00 0.00 C ATOM 463 CG2 ILE A 25 -3.123 -11.246 -0.254 1.00 0.00 C ATOM 464 CD1 ILE A 25 -5.097 -9.695 1.386 1.00 0.00 C ATOM 0 H ILE A 25 -5.102 -8.553 -2.960 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.542 -8.575 -0.456 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.635 -11.065 -1.737 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.312 -9.868 -0.388 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.856 -11.407 0.316 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.452 -12.231 0.078 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.335 -11.358 -0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.739 -10.686 0.598 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.959 -9.646 2.051 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.294 -10.248 1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.756 -8.685 1.158 1.00 0.00 H new ATOM 476 N ILE A 26 -3.026 -9.424 -3.579 1.00 0.00 N ATOM 477 CA ILE A 26 -2.014 -9.479 -4.619 1.00 0.00 C ATOM 478 C ILE A 26 -2.539 -8.781 -5.875 1.00 0.00 C ATOM 479 O ILE A 26 -2.491 -9.343 -6.968 1.00 0.00 O ATOM 480 CB ILE A 26 -1.569 -10.923 -4.858 1.00 0.00 C ATOM 481 CG1 ILE A 26 -1.088 -11.571 -3.558 1.00 0.00 C ATOM 482 CG2 ILE A 26 -0.510 -10.995 -5.960 1.00 0.00 C ATOM 483 CD1 ILE A 26 -2.057 -12.662 -3.097 1.00 0.00 C ATOM 0 H ILE A 26 -3.973 -9.634 -3.895 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.119 -8.941 -4.307 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.432 -11.494 -5.202 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.097 -11.999 -3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.994 -10.811 -2.782 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.211 -12.032 -6.110 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.923 -10.599 -6.888 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.359 -10.405 -5.668 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.691 -13.106 -2.171 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.041 -12.226 -2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.130 -13.432 -3.865 1.00 0.00 H new ATOM 495 N GLN A 27 -3.030 -7.567 -5.677 1.00 0.00 N ATOM 496 CA GLN A 27 -3.564 -6.787 -6.781 1.00 0.00 C ATOM 497 C GLN A 27 -4.659 -7.573 -7.505 1.00 0.00 C ATOM 498 O GLN A 27 -5.057 -7.212 -8.611 1.00 0.00 O ATOM 499 CB GLN A 27 -2.454 -6.373 -7.748 1.00 0.00 C ATOM 500 CG GLN A 27 -2.950 -5.311 -8.731 1.00 0.00 C ATOM 501 CD GLN A 27 -1.784 -4.690 -9.502 1.00 0.00 C ATOM 502 OE1 GLN A 27 -1.365 -3.572 -9.251 1.00 0.00 O ATOM 503 NE2 GLN A 27 -1.286 -5.475 -10.453 1.00 0.00 N ATOM 0 H GLN A 27 -3.069 -7.104 -4.769 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.005 -5.876 -6.377 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.604 -5.985 -7.187 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.102 -7.246 -8.298 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.656 -5.759 -9.431 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.488 -4.533 -8.190 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.684 -6.401 -10.611 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.506 -5.151 -11.025 1.00 0.00 H new ATOM 512 N ARG A 28 -5.113 -8.632 -6.852 1.00 0.00 N ATOM 513 CA ARG A 28 -6.153 -9.473 -7.421 1.00 0.00 C ATOM 514 C ARG A 28 -5.642 -10.167 -8.685 1.00 0.00 C ATOM 515 O ARG A 28 -6.329 -10.190 -9.706 1.00 0.00 O ATOM 516 CB ARG A 28 -7.397 -8.651 -7.767 1.00 0.00 C ATOM 517 CG ARG A 28 -8.228 -8.363 -6.515 1.00 0.00 C ATOM 518 CD ARG A 28 -9.621 -8.986 -6.624 1.00 0.00 C ATOM 519 NE ARG A 28 -9.796 -10.018 -5.578 1.00 0.00 N ATOM 520 CZ ARG A 28 -10.986 -10.563 -5.245 1.00 0.00 C ATOM 521 NH1 ARG A 28 -12.117 -10.176 -5.873 1.00 0.00 N ATOM 522 NH2 ARG A 28 -11.028 -11.477 -4.294 1.00 0.00 N ATOM 0 H ARG A 28 -4.780 -8.927 -5.934 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.421 -10.221 -6.675 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.099 -7.712 -8.234 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.003 -9.191 -8.494 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.717 -8.758 -5.637 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.318 -7.286 -6.374 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.383 -8.214 -6.516 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.754 -9.430 -7.611 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.967 -10.337 -5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.077 -9.467 -6.605 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.012 -10.593 -5.615 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.170 -11.762 -3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.919 -11.898 -4.031 1.00 0.00 H new ATOM 535 N MET A 29 -4.443 -10.718 -8.575 1.00 0.00 N ATOM 536 CA MET A 29 -3.832 -11.411 -9.696 1.00 0.00 C ATOM 537 C MET A 29 -3.388 -12.820 -9.295 1.00 0.00 C ATOM 538 O MET A 29 -3.530 -13.764 -10.069 1.00 0.00 O ATOM 539 CB MET A 29 -2.622 -10.617 -10.192 1.00 0.00 C ATOM 540 CG MET A 29 -1.378 -10.940 -9.362 1.00 0.00 C ATOM 541 SD MET A 29 -0.032 -9.866 -9.836 1.00 0.00 S ATOM 542 CE MET A 29 1.164 -11.082 -10.363 1.00 0.00 C ATOM 0 H MET A 29 -3.878 -10.699 -7.726 1.00 0.00 H new ATOM 0 HA MET A 29 -4.572 -11.496 -10.491 1.00 0.00 H new ATOM 0 HB2 MET A 29 -2.435 -10.849 -11.240 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.835 -9.549 -10.135 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.596 -10.817 -8.301 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.092 -11.982 -9.510 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.073 -10.579 -10.694 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.399 -11.746 -9.531 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.752 -11.665 -11.187 1.00 0.00 H new ATOM 552 N HIS A 30 -2.859 -12.916 -8.083 1.00 0.00 N ATOM 553 CA HIS A 30 -2.394 -14.193 -7.569 1.00 0.00 C ATOM 554 C HIS A 30 -3.069 -14.482 -6.227 1.00 0.00 C ATOM 555 O HIS A 30 -2.649 -15.378 -5.497 1.00 0.00 O ATOM 556 CB HIS A 30 -0.867 -14.220 -7.483 1.00 0.00 C ATOM 557 CG HIS A 30 -0.250 -15.526 -7.922 1.00 0.00 C ATOM 558 ND1 HIS A 30 -0.861 -16.750 -7.714 1.00 0.00 N ATOM 559 CD2 HIS A 30 0.928 -15.786 -8.559 1.00 0.00 C ATOM 560 CE1 HIS A 30 -0.076 -17.698 -8.208 1.00 0.00 C ATOM 561 NE2 HIS A 30 1.032 -17.098 -8.730 1.00 0.00 N ATOM 0 H HIS A 30 -2.742 -12.130 -7.443 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.675 -14.991 -8.257 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.464 -13.415 -8.098 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.568 -14.016 -6.455 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.653 -15.049 -8.871 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.279 -18.759 -8.199 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.812 -17.579 -9.178 1.00 0.00 H new ATOM 569 N LEU A 31 -4.104 -13.705 -5.943 1.00 0.00 N ATOM 570 CA LEU A 31 -4.841 -13.867 -4.701 1.00 0.00 C ATOM 571 C LEU A 31 -5.379 -15.297 -4.614 1.00 0.00 C ATOM 572 O LEU A 31 -4.872 -16.195 -5.283 1.00 0.00 O ATOM 573 CB LEU A 31 -5.924 -12.794 -4.577 1.00 0.00 C ATOM 574 CG LEU A 31 -7.271 -13.122 -5.227 1.00 0.00 C ATOM 575 CD1 LEU A 31 -8.425 -12.871 -4.255 1.00 0.00 C ATOM 576 CD2 LEU A 31 -7.449 -12.353 -6.538 1.00 0.00 C ATOM 0 H LEU A 31 -4.449 -12.962 -6.551 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.181 -13.722 -3.845 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.092 -12.596 -3.518 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.546 -11.871 -5.017 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.282 -14.184 -5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.370 -13.112 -4.742 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.301 -13.499 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.428 -11.823 -3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.414 -12.604 -6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.408 -11.282 -6.340 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.652 -12.624 -7.230 1.00 0.00 H new ATOM 588 N ARG A 32 -6.397 -15.462 -3.784 1.00 0.00 N ATOM 589 CA ARG A 32 -7.009 -16.767 -3.601 1.00 0.00 C ATOM 590 C ARG A 32 -8.288 -16.643 -2.768 1.00 0.00 C ATOM 591 O ARG A 32 -9.327 -17.191 -3.134 1.00 0.00 O ATOM 592 CB ARG A 32 -6.049 -17.734 -2.905 1.00 0.00 C ATOM 593 CG ARG A 32 -6.247 -19.164 -3.412 1.00 0.00 C ATOM 594 CD ARG A 32 -5.506 -19.384 -4.732 1.00 0.00 C ATOM 595 NE ARG A 32 -4.564 -20.518 -4.600 1.00 0.00 N ATOM 596 CZ ARG A 32 -4.075 -21.221 -5.644 1.00 0.00 C ATOM 597 NH1 ARG A 32 -4.433 -20.911 -6.908 1.00 0.00 N ATOM 598 NH2 ARG A 32 -3.238 -22.215 -5.410 1.00 0.00 N ATOM 0 H ARG A 32 -6.814 -14.714 -3.230 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.251 -17.160 -4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -5.020 -17.421 -3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.211 -17.701 -1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.886 -19.872 -2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.310 -19.361 -3.550 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.220 -19.585 -5.531 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.964 -18.480 -5.009 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.266 -20.785 -3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.078 -20.140 -7.081 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.058 -21.448 -7.690 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.970 -22.442 -4.452 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.859 -22.756 -6.187 1.00 0.00 H new ATOM 611 N GLN A 33 -8.170 -15.917 -1.666 1.00 0.00 N ATOM 612 CA GLN A 33 -9.303 -15.715 -0.779 1.00 0.00 C ATOM 613 C GLN A 33 -9.973 -17.052 -0.459 1.00 0.00 C ATOM 614 O GLN A 33 -11.070 -17.331 -0.941 1.00 0.00 O ATOM 615 CB GLN A 33 -10.304 -14.731 -1.387 1.00 0.00 C ATOM 616 CG GLN A 33 -10.749 -13.692 -0.354 1.00 0.00 C ATOM 617 CD GLN A 33 -10.537 -12.271 -0.878 1.00 0.00 C ATOM 618 OE1 GLN A 33 -11.448 -11.462 -0.938 1.00 0.00 O ATOM 619 NE2 GLN A 33 -9.287 -12.014 -1.254 1.00 0.00 N ATOM 0 H GLN A 33 -7.308 -15.462 -1.367 1.00 0.00 H new ATOM 0 HA GLN A 33 -8.938 -15.283 0.153 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -9.852 -14.228 -2.242 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.173 -15.274 -1.759 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.802 -13.841 -0.113 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.188 -13.830 0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.572 -12.738 -1.177 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.043 -11.093 -1.619 1.00 0.00 H new ATOM 628 N TYR A 34 -9.286 -17.843 0.353 1.00 0.00 N ATOM 629 CA TYR A 34 -9.802 -19.144 0.743 1.00 0.00 C ATOM 630 C TYR A 34 -10.919 -19.003 1.778 1.00 0.00 C ATOM 631 O TYR A 34 -10.881 -19.642 2.828 1.00 0.00 O ATOM 632 CB TYR A 34 -8.626 -19.890 1.377 1.00 0.00 C ATOM 633 CG TYR A 34 -7.753 -20.644 0.373 1.00 0.00 C ATOM 634 CD1 TYR A 34 -8.322 -21.564 -0.482 1.00 0.00 C ATOM 635 CD2 TYR A 34 -6.394 -20.402 0.321 1.00 0.00 C ATOM 636 CE1 TYR A 34 -7.499 -22.275 -1.428 1.00 0.00 C ATOM 637 CE2 TYR A 34 -5.572 -21.112 -0.624 1.00 0.00 C ATOM 638 CZ TYR A 34 -6.165 -22.013 -1.451 1.00 0.00 C ATOM 639 OH TYR A 34 -5.388 -22.684 -2.345 1.00 0.00 O ATOM 0 H TYR A 34 -8.377 -17.608 0.751 1.00 0.00 H new ATOM 0 HA TYR A 34 -10.214 -19.668 -0.119 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -8.005 -19.176 1.918 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -9.011 -20.598 2.111 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -9.385 -21.752 -0.443 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -5.948 -19.680 0.989 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -7.932 -22.999 -2.103 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -4.508 -20.933 -0.675 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.456 -22.395 -2.250 1.00 0.00 H new ATOM 649 N GLU A 35 -11.887 -18.162 1.445 1.00 0.00 N ATOM 650 CA GLU A 35 -13.014 -17.930 2.333 1.00 0.00 C ATOM 651 C GLU A 35 -13.727 -19.247 2.643 1.00 0.00 C ATOM 652 O GLU A 35 -13.154 -20.321 2.473 1.00 0.00 O ATOM 653 CB GLU A 35 -13.984 -16.909 1.732 1.00 0.00 C ATOM 654 CG GLU A 35 -14.548 -15.987 2.814 1.00 0.00 C ATOM 655 CD GLU A 35 -15.911 -15.426 2.401 1.00 0.00 C ATOM 656 OE1 GLU A 35 -16.801 -16.193 2.003 1.00 0.00 O ATOM 657 OE2 GLU A 35 -16.029 -14.146 2.505 1.00 0.00 O ATOM 0 H GLU A 35 -11.914 -17.633 0.573 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.635 -17.517 3.268 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.471 -16.316 0.975 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.800 -17.429 1.230 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.645 -16.536 3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.853 -15.167 2.996 1.00 0.00 H new ATOM 665 N LEU A 36 -14.967 -19.121 3.094 1.00 0.00 N ATOM 666 CA LEU A 36 -15.764 -20.289 3.429 1.00 0.00 C ATOM 667 C LEU A 36 -15.540 -21.374 2.374 1.00 0.00 C ATOM 668 O LEU A 36 -15.649 -22.563 2.670 1.00 0.00 O ATOM 669 CB LEU A 36 -17.232 -19.901 3.610 1.00 0.00 C ATOM 670 CG LEU A 36 -18.084 -19.887 2.340 1.00 0.00 C ATOM 671 CD1 LEU A 36 -17.469 -18.972 1.278 1.00 0.00 C ATOM 672 CD2 LEU A 36 -18.308 -21.306 1.814 1.00 0.00 C ATOM 0 H LEU A 36 -15.439 -18.228 3.235 1.00 0.00 H new ATOM 0 HA LEU A 36 -15.448 -20.705 4.386 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -17.685 -20.593 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -17.272 -18.910 4.061 1.00 0.00 H new ATOM 0 HG LEU A 36 -19.063 -19.478 2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -18.094 -18.980 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -17.404 -17.956 1.667 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -16.470 -19.328 1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -18.917 -21.267 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -17.346 -21.765 1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -18.821 -21.898 2.572 1.00 0.00 H new ATOM 684 N LEU A 37 -15.230 -20.926 1.166 1.00 0.00 N ATOM 685 CA LEU A 37 -14.990 -21.843 0.066 1.00 0.00 C ATOM 686 C LEU A 37 -14.230 -23.066 0.584 1.00 0.00 C ATOM 687 O LEU A 37 -14.336 -24.154 0.019 1.00 0.00 O ATOM 688 CB LEU A 37 -14.286 -21.125 -1.087 1.00 0.00 C ATOM 689 CG LEU A 37 -15.099 -20.966 -2.373 1.00 0.00 C ATOM 690 CD1 LEU A 37 -14.360 -20.086 -3.383 1.00 0.00 C ATOM 691 CD2 LEU A 37 -15.466 -22.329 -2.962 1.00 0.00 C ATOM 0 H LEU A 37 -15.140 -19.939 0.925 1.00 0.00 H new ATOM 0 HA LEU A 37 -15.934 -22.203 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -13.988 -20.134 -0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -13.372 -21.669 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 37 -16.032 -20.460 -2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -14.959 -19.989 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -14.192 -19.099 -2.952 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -13.401 -20.542 -3.630 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -16.044 -22.187 -3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -14.556 -22.884 -3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -16.060 -22.889 -2.240 1.00 0.00 H new TER 703 LEU A 37