USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 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 Set 1.1: A 29 MET CE :methyl 144:sc= 0 (180deg=-0.479) USER MOD Set 1.2: A 30 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.62) USER MOD Single : A 1 ARG N :NH3+ 149:sc= -0.0604 (180deg=-0.805) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0122 (180deg=-0.169) USER MOD Single : A 8 GLN : amide:sc= 0.575 K(o=0.57,f=-0.69) USER MOD Single : A 9 ASN :FLIP amide:sc= -1.13 F(o=-3.4,f=-1.1) 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+ 171:sc= 0.248 (180deg=0.223) USER MOD Single : A 20 ASN : amide:sc= -0.0372 K(o=-0.037,f=-1.4) USER MOD Single : A 27 GLN : amide:sc= 0.0539! K(o=0.054!,f=-0.9) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.0191 F(o=-0.99,f=-0.019) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 26.030 -18.879 -8.195 1.00 0.00 N ATOM 2 CA ARG A 1 26.084 -17.472 -7.840 1.00 0.00 C ATOM 3 C ARG A 1 24.990 -16.695 -8.578 1.00 0.00 C ATOM 4 O ARG A 1 25.128 -16.399 -9.764 1.00 0.00 O ATOM 5 CB ARG A 1 27.447 -16.868 -8.182 1.00 0.00 C ATOM 6 CG ARG A 1 27.871 -17.243 -9.604 1.00 0.00 C ATOM 7 CD ARG A 1 28.435 -16.030 -10.347 1.00 0.00 C ATOM 8 NE ARG A 1 29.063 -16.460 -11.616 1.00 0.00 N ATOM 9 CZ ARG A 1 29.235 -15.656 -12.686 1.00 0.00 C ATOM 10 NH1 ARG A 1 28.825 -14.370 -12.649 1.00 0.00 N ATOM 11 NH2 ARG A 1 29.809 -16.145 -13.769 1.00 0.00 N ATOM 0 H1 ARG A 1 26.987 -19.284 -8.155 1.00 0.00 H new ATOM 0 H2 ARG A 1 25.413 -19.382 -7.526 1.00 0.00 H new ATOM 0 H3 ARG A 1 25.652 -18.980 -9.159 1.00 0.00 H new ATOM 0 HA ARG A 1 25.926 -17.396 -6.764 1.00 0.00 H new ATOM 0 HB2 ARG A 1 27.403 -15.783 -8.086 1.00 0.00 H new ATOM 0 HB3 ARG A 1 28.194 -17.221 -7.471 1.00 0.00 H new ATOM 0 HG2 ARG A 1 28.622 -18.032 -9.567 1.00 0.00 H new ATOM 0 HG3 ARG A 1 27.015 -17.642 -10.149 1.00 0.00 H new ATOM 0 HD2 ARG A 1 27.638 -15.315 -10.550 1.00 0.00 H new ATOM 0 HD3 ARG A 1 29.169 -15.520 -9.723 1.00 0.00 H new ATOM 0 HE ARG A 1 29.386 -17.425 -11.686 1.00 0.00 H new ATOM 0 HH11 ARG A 1 28.382 -14.000 -11.808 1.00 0.00 H new ATOM 0 HH12 ARG A 1 28.959 -13.769 -13.462 1.00 0.00 H new ATOM 0 HH21 ARG A 1 30.115 -17.118 -13.789 1.00 0.00 H new ATOM 0 HH22 ARG A 1 29.946 -15.550 -14.586 1.00 0.00 H new ATOM 24 N GLN A 2 23.930 -16.388 -7.846 1.00 0.00 N ATOM 25 CA GLN A 2 22.814 -15.653 -8.416 1.00 0.00 C ATOM 26 C GLN A 2 21.736 -15.419 -7.356 1.00 0.00 C ATOM 27 O GLN A 2 20.566 -15.730 -7.577 1.00 0.00 O ATOM 28 CB GLN A 2 22.240 -16.383 -9.631 1.00 0.00 C ATOM 29 CG GLN A 2 21.723 -17.771 -9.243 1.00 0.00 C ATOM 30 CD GLN A 2 21.297 -18.563 -10.480 1.00 0.00 C ATOM 31 OE1 GLN A 2 20.975 -18.014 -11.521 1.00 0.00 O ATOM 32 NE2 GLN A 2 21.312 -19.883 -10.310 1.00 0.00 N ATOM 0 H GLN A 2 23.820 -16.635 -6.862 1.00 0.00 H new ATOM 0 HA GLN A 2 23.178 -14.683 -8.756 1.00 0.00 H new ATOM 0 HB2 GLN A 2 21.429 -15.796 -10.063 1.00 0.00 H new ATOM 0 HB3 GLN A 2 23.008 -16.478 -10.399 1.00 0.00 H new ATOM 0 HG2 GLN A 2 22.501 -18.316 -8.708 1.00 0.00 H new ATOM 0 HG3 GLN A 2 20.878 -17.671 -8.562 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.592 -20.278 -9.412 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.044 -20.499 -11.077 1.00 0.00 H new ATOM 41 N ILE A 3 22.167 -14.873 -6.229 1.00 0.00 N ATOM 42 CA ILE A 3 21.253 -14.594 -5.134 1.00 0.00 C ATOM 43 C ILE A 3 20.808 -13.132 -5.208 1.00 0.00 C ATOM 44 O ILE A 3 20.090 -12.653 -4.332 1.00 0.00 O ATOM 45 CB ILE A 3 21.887 -14.977 -3.796 1.00 0.00 C ATOM 46 CG1 ILE A 3 23.124 -15.854 -4.006 1.00 0.00 C ATOM 47 CG2 ILE A 3 20.863 -15.642 -2.874 1.00 0.00 C ATOM 48 CD1 ILE A 3 24.378 -14.997 -4.194 1.00 0.00 C ATOM 0 H ILE A 3 23.138 -14.616 -6.050 1.00 0.00 H new ATOM 0 HA ILE A 3 20.355 -15.206 -5.221 1.00 0.00 H new ATOM 0 HB ILE A 3 22.220 -14.064 -3.302 1.00 0.00 H new ATOM 0 HG12 ILE A 3 23.256 -16.515 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 3 22.979 -16.490 -4.879 1.00 0.00 H new ATOM 0 HG21 ILE A 3 21.340 -15.904 -1.930 1.00 0.00 H new ATOM 0 HG22 ILE A 3 20.041 -14.952 -2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 3 20.478 -16.544 -3.349 1.00 0.00 H new ATOM 0 HD11 ILE A 3 25.242 -15.644 -4.341 1.00 0.00 H new ATOM 0 HD12 ILE A 3 24.253 -14.355 -5.066 1.00 0.00 H new ATOM 0 HD13 ILE A 3 24.533 -14.380 -3.309 1.00 0.00 H new ATOM 60 N LYS A 4 21.252 -12.463 -6.261 1.00 0.00 N ATOM 61 CA LYS A 4 20.908 -11.066 -6.461 1.00 0.00 C ATOM 62 C LYS A 4 19.621 -10.974 -7.282 1.00 0.00 C ATOM 63 O LYS A 4 19.193 -9.882 -7.651 1.00 0.00 O ATOM 64 CB LYS A 4 22.086 -10.308 -7.078 1.00 0.00 C ATOM 65 CG LYS A 4 22.201 -10.597 -8.575 1.00 0.00 C ATOM 66 CD LYS A 4 23.547 -11.246 -8.907 1.00 0.00 C ATOM 67 CE LYS A 4 23.857 -11.130 -10.401 1.00 0.00 C ATOM 68 NZ LYS A 4 24.241 -9.743 -10.746 1.00 0.00 N ATOM 0 H LYS A 4 21.848 -12.863 -6.986 1.00 0.00 H new ATOM 0 HA LYS A 4 20.711 -10.582 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 4 21.957 -9.237 -6.920 1.00 0.00 H new ATOM 0 HB3 LYS A 4 23.010 -10.595 -6.577 1.00 0.00 H new ATOM 0 HG2 LYS A 4 21.390 -11.255 -8.885 1.00 0.00 H new ATOM 0 HG3 LYS A 4 22.092 -9.670 -9.137 1.00 0.00 H new ATOM 0 HD2 LYS A 4 24.338 -10.768 -8.329 1.00 0.00 H new ATOM 0 HD3 LYS A 4 23.530 -12.296 -8.616 1.00 0.00 H new ATOM 0 HE2 LYS A 4 24.664 -11.813 -10.665 1.00 0.00 H new ATOM 0 HE3 LYS A 4 22.985 -11.427 -10.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 24.702 -9.732 -11.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 23.391 -9.144 -10.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 24.900 -9.377 -10.029 1.00 0.00 H new ATOM 81 N ILE A 5 19.038 -12.136 -7.540 1.00 0.00 N ATOM 82 CA ILE A 5 17.807 -12.200 -8.310 1.00 0.00 C ATOM 83 C ILE A 5 16.613 -12.036 -7.368 1.00 0.00 C ATOM 84 O ILE A 5 15.485 -11.840 -7.818 1.00 0.00 O ATOM 85 CB ILE A 5 17.762 -13.483 -9.143 1.00 0.00 C ATOM 86 CG1 ILE A 5 19.116 -13.755 -9.802 1.00 0.00 C ATOM 87 CG2 ILE A 5 16.626 -13.432 -10.167 1.00 0.00 C ATOM 88 CD1 ILE A 5 19.149 -15.152 -10.428 1.00 0.00 C ATOM 0 H ILE A 5 19.395 -13.040 -7.230 1.00 0.00 H new ATOM 0 HA ILE A 5 17.763 -11.380 -9.027 1.00 0.00 H new ATOM 0 HB ILE A 5 17.555 -14.318 -8.474 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.309 -13.004 -10.568 1.00 0.00 H new ATOM 0 HG13 ILE A 5 19.910 -13.666 -9.061 1.00 0.00 H new ATOM 0 HG21 ILE A 5 16.616 -14.356 -10.746 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.674 -13.318 -9.649 1.00 0.00 H new ATOM 0 HG23 ILE A 5 16.778 -12.586 -10.837 1.00 0.00 H new ATOM 0 HD11 ILE A 5 20.122 -15.321 -10.890 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.979 -15.901 -9.655 1.00 0.00 H new ATOM 0 HD13 ILE A 5 18.369 -15.230 -11.186 1.00 0.00 H new ATOM 100 N TRP A 6 16.901 -12.124 -6.078 1.00 0.00 N ATOM 101 CA TRP A 6 15.865 -11.988 -5.069 1.00 0.00 C ATOM 102 C TRP A 6 16.328 -10.941 -4.054 1.00 0.00 C ATOM 103 O TRP A 6 15.560 -10.058 -3.674 1.00 0.00 O ATOM 104 CB TRP A 6 15.543 -13.339 -4.428 1.00 0.00 C ATOM 105 CG TRP A 6 15.383 -14.482 -5.433 1.00 0.00 C ATOM 106 CD1 TRP A 6 15.983 -15.681 -5.422 1.00 0.00 C ATOM 107 CD2 TRP A 6 14.540 -14.485 -6.604 1.00 0.00 C ATOM 108 NE1 TRP A 6 15.590 -16.452 -6.496 1.00 0.00 N ATOM 109 CE2 TRP A 6 14.684 -15.702 -7.238 1.00 0.00 C ATOM 110 CE3 TRP A 6 13.683 -13.492 -7.111 1.00 0.00 C ATOM 111 CZ2 TRP A 6 14.002 -16.040 -8.414 1.00 0.00 C ATOM 112 CZ3 TRP A 6 13.009 -13.845 -8.287 1.00 0.00 C ATOM 113 CH2 TRP A 6 13.144 -15.066 -8.937 1.00 0.00 C ATOM 0 H TRP A 6 17.837 -12.288 -5.708 1.00 0.00 H new ATOM 0 HA TRP A 6 14.932 -11.649 -5.518 1.00 0.00 H new ATOM 0 HB2 TRP A 6 16.336 -13.595 -3.726 1.00 0.00 H new ATOM 0 HB3 TRP A 6 14.624 -13.246 -3.850 1.00 0.00 H new ATOM 0 HD1 TRP A 6 16.685 -16.003 -4.667 1.00 0.00 H new ATOM 0 HE1 TRP A 6 15.906 -17.399 -6.707 1.00 0.00 H new ATOM 0 HE3 TRP A 6 13.555 -12.533 -6.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 14.131 -17.000 -8.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 12.338 -13.118 -8.719 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.589 -15.262 -9.842 1.00 0.00 H new ATOM 124 N PHE A 7 17.580 -11.073 -3.643 1.00 0.00 N ATOM 125 CA PHE A 7 18.154 -10.149 -2.680 1.00 0.00 C ATOM 126 C PHE A 7 18.584 -8.847 -3.358 1.00 0.00 C ATOM 127 O PHE A 7 19.207 -7.993 -2.731 1.00 0.00 O ATOM 128 CB PHE A 7 19.388 -10.832 -2.086 1.00 0.00 C ATOM 129 CG PHE A 7 19.622 -10.517 -0.608 1.00 0.00 C ATOM 130 CD1 PHE A 7 20.309 -9.398 -0.252 1.00 0.00 C ATOM 131 CD2 PHE A 7 19.146 -11.356 0.350 1.00 0.00 C ATOM 132 CE1 PHE A 7 20.526 -9.105 1.121 1.00 0.00 C ATOM 133 CE2 PHE A 7 19.365 -11.063 1.723 1.00 0.00 C ATOM 134 CZ PHE A 7 20.050 -9.944 2.079 1.00 0.00 C ATOM 0 H PHE A 7 18.214 -11.807 -3.960 1.00 0.00 H new ATOM 0 HA PHE A 7 17.417 -9.903 -1.916 1.00 0.00 H new ATOM 0 HB2 PHE A 7 19.286 -11.911 -2.205 1.00 0.00 H new ATOM 0 HB3 PHE A 7 20.267 -10.530 -2.655 1.00 0.00 H new ATOM 0 HD1 PHE A 7 20.689 -8.733 -1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 7 18.602 -12.245 0.068 1.00 0.00 H new ATOM 0 HE1 PHE A 7 21.069 -8.215 1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 7 18.987 -11.730 2.484 1.00 0.00 H new ATOM 0 HZ PHE A 7 20.216 -9.722 3.123 1.00 0.00 H new ATOM 144 N GLN A 8 18.232 -8.736 -4.631 1.00 0.00 N ATOM 145 CA GLN A 8 18.573 -7.552 -5.401 1.00 0.00 C ATOM 146 C GLN A 8 17.438 -7.201 -6.365 1.00 0.00 C ATOM 147 O GLN A 8 17.679 -6.667 -7.446 1.00 0.00 O ATOM 148 CB GLN A 8 19.890 -7.748 -6.154 1.00 0.00 C ATOM 149 CG GLN A 8 20.908 -6.673 -5.766 1.00 0.00 C ATOM 150 CD GLN A 8 21.949 -7.230 -4.792 1.00 0.00 C ATOM 151 OE1 GLN A 8 23.065 -7.560 -5.158 1.00 0.00 O ATOM 152 NE2 GLN A 8 21.522 -7.316 -3.535 1.00 0.00 N ATOM 0 H GLN A 8 17.714 -9.447 -5.148 1.00 0.00 H new ATOM 0 HA GLN A 8 18.708 -6.720 -4.710 1.00 0.00 H new ATOM 0 HB2 GLN A 8 20.296 -8.735 -5.933 1.00 0.00 H new ATOM 0 HB3 GLN A 8 19.708 -7.711 -7.228 1.00 0.00 H new ATOM 0 HG2 GLN A 8 21.405 -6.298 -6.661 1.00 0.00 H new ATOM 0 HG3 GLN A 8 20.393 -5.827 -5.310 1.00 0.00 H new ATOM 0 HE21 GLN A 8 20.575 -7.022 -3.297 1.00 0.00 H new ATOM 0 HE22 GLN A 8 22.142 -7.676 -2.809 1.00 0.00 H new ATOM 161 N ASN A 9 16.223 -7.515 -5.938 1.00 0.00 N ATOM 162 CA ASN A 9 15.050 -7.239 -6.750 1.00 0.00 C ATOM 163 C ASN A 9 14.119 -6.292 -5.988 1.00 0.00 C ATOM 164 O ASN A 9 12.970 -6.633 -5.714 1.00 0.00 O ATOM 165 CB ASN A 9 14.274 -8.523 -7.051 1.00 0.00 C ATOM 166 CG ASN A 9 14.751 -9.158 -8.357 1.00 0.00 C ATOM 167 OD1 ASN A 9 16.070 -9.323 -8.428 1.00 0.00 O flip ATOM 168 ND2 ASN A 9 13.975 -9.477 -9.242 1.00 0.00 N flip ATOM 0 H ASN A 9 16.026 -7.958 -5.040 1.00 0.00 H new ATOM 0 HA ASN A 9 15.385 -6.792 -7.686 1.00 0.00 H new ATOM 0 HB2 ASN A 9 14.401 -9.230 -6.231 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.209 -8.301 -7.118 1.00 0.00 H new ATOM 0 HD21 ASN A 9 12.974 -9.322 -9.123 1.00 0.00 H new ATOM 0 HD22 ASN A 9 14.327 -9.898 -10.102 1.00 0.00 H new ATOM 175 N ARG A 10 14.651 -5.122 -5.668 1.00 0.00 N ATOM 176 CA ARG A 10 13.883 -4.123 -4.945 1.00 0.00 C ATOM 177 C ARG A 10 13.831 -2.815 -5.738 1.00 0.00 C ATOM 178 O ARG A 10 13.134 -1.878 -5.352 1.00 0.00 O ATOM 179 CB ARG A 10 14.492 -3.851 -3.567 1.00 0.00 C ATOM 180 CG ARG A 10 15.706 -2.927 -3.677 1.00 0.00 C ATOM 181 CD ARG A 10 16.893 -3.654 -4.314 1.00 0.00 C ATOM 182 NE ARG A 10 16.864 -5.087 -3.948 1.00 0.00 N ATOM 183 CZ ARG A 10 17.044 -5.553 -2.694 1.00 0.00 C ATOM 184 NH1 ARG A 10 17.270 -4.700 -1.672 1.00 0.00 N ATOM 185 NH2 ARG A 10 16.998 -6.855 -2.481 1.00 0.00 N ATOM 0 H ARG A 10 15.605 -4.843 -5.896 1.00 0.00 H new ATOM 0 HA ARG A 10 12.874 -4.513 -4.814 1.00 0.00 H new ATOM 0 HB2 ARG A 10 13.743 -3.398 -2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 10 14.788 -4.792 -3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.448 -2.052 -4.273 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.984 -2.567 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.857 -3.546 -5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.828 -3.204 -3.980 1.00 0.00 H new ATOM 0 HE ARG A 10 16.697 -5.766 -4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.306 -3.695 -1.845 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.405 -5.060 -0.727 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.828 -7.493 -3.258 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.132 -7.223 -1.539 1.00 0.00 H new ATOM 198 N ARG A 11 14.578 -2.795 -6.833 1.00 0.00 N ATOM 199 CA ARG A 11 14.625 -1.617 -7.684 1.00 0.00 C ATOM 200 C ARG A 11 13.299 -1.447 -8.427 1.00 0.00 C ATOM 201 O ARG A 11 12.907 -2.311 -9.210 1.00 0.00 O ATOM 202 CB ARG A 11 15.763 -1.718 -8.700 1.00 0.00 C ATOM 203 CG ARG A 11 15.763 -0.516 -9.646 1.00 0.00 C ATOM 204 CD ARG A 11 17.085 0.250 -9.559 1.00 0.00 C ATOM 205 NE ARG A 11 17.139 1.287 -10.614 1.00 0.00 N ATOM 206 CZ ARG A 11 17.943 2.370 -10.570 1.00 0.00 C ATOM 207 NH1 ARG A 11 18.770 2.568 -9.521 1.00 0.00 N ATOM 208 NH2 ARG A 11 17.909 3.233 -11.568 1.00 0.00 N ATOM 0 H ARG A 11 15.155 -3.574 -7.150 1.00 0.00 H new ATOM 0 HA ARG A 11 14.800 -0.752 -7.045 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.718 -1.774 -8.177 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.661 -2.638 -9.276 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.601 -0.854 -10.670 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.936 0.149 -9.395 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.183 0.713 -8.577 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.922 -0.439 -9.671 1.00 0.00 H new ATOM 0 HE ARG A 11 16.530 1.176 -11.425 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.790 1.896 -8.754 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.374 3.389 -9.496 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.282 3.076 -12.357 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.510 4.057 -11.551 1.00 0.00 H new ATOM 221 N MET A 12 12.645 -0.327 -8.158 1.00 0.00 N ATOM 222 CA MET A 12 11.371 -0.032 -8.792 1.00 0.00 C ATOM 223 C MET A 12 10.222 -0.737 -8.068 1.00 0.00 C ATOM 224 O MET A 12 9.070 -0.644 -8.488 1.00 0.00 O ATOM 225 CB MET A 12 11.411 -0.487 -10.252 1.00 0.00 C ATOM 226 CG MET A 12 10.703 0.522 -11.159 1.00 0.00 C ATOM 227 SD MET A 12 9.228 -0.210 -11.850 1.00 0.00 S ATOM 228 CE MET A 12 8.379 1.264 -12.394 1.00 0.00 C ATOM 0 H MET A 12 12.974 0.388 -7.509 1.00 0.00 H new ATOM 0 HA MET A 12 11.201 1.043 -8.742 1.00 0.00 H new ATOM 0 HB2 MET A 12 12.446 -0.605 -10.572 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.935 -1.463 -10.346 1.00 0.00 H new ATOM 0 HG2 MET A 12 10.444 1.415 -10.591 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.372 0.836 -11.960 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.430 0.988 -12.854 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.193 1.913 -11.539 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.995 1.791 -13.122 1.00 0.00 H new ATOM 238 N LYS A 13 10.576 -1.426 -6.994 1.00 0.00 N ATOM 239 CA LYS A 13 9.589 -2.146 -6.208 1.00 0.00 C ATOM 240 C LYS A 13 9.556 -1.573 -4.789 1.00 0.00 C ATOM 241 O LYS A 13 8.499 -1.521 -4.161 1.00 0.00 O ATOM 242 CB LYS A 13 9.860 -3.651 -6.257 1.00 0.00 C ATOM 243 CG LYS A 13 8.641 -4.410 -6.787 1.00 0.00 C ATOM 244 CD LYS A 13 9.069 -5.632 -7.602 1.00 0.00 C ATOM 245 CE LYS A 13 8.079 -6.786 -7.420 1.00 0.00 C ATOM 246 NZ LYS A 13 6.794 -6.476 -8.084 1.00 0.00 N ATOM 0 H LYS A 13 11.533 -1.501 -6.649 1.00 0.00 H new ATOM 0 HA LYS A 13 8.593 -2.010 -6.630 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.722 -3.849 -6.895 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.112 -4.012 -5.260 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.014 -4.726 -5.953 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.037 -3.748 -7.407 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.133 -5.366 -8.657 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.065 -5.950 -7.292 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.499 -7.702 -7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.912 -6.966 -6.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.134 -7.269 -7.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.388 -5.614 -7.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.956 -6.327 -9.101 1.00 0.00 H new ATOM 259 N TRP A 14 10.726 -1.160 -4.325 1.00 0.00 N ATOM 260 CA TRP A 14 10.844 -0.592 -2.993 1.00 0.00 C ATOM 261 C TRP A 14 9.975 -1.423 -2.047 1.00 0.00 C ATOM 262 O TRP A 14 9.477 -0.912 -1.046 1.00 0.00 O ATOM 263 CB TRP A 14 10.476 0.892 -2.993 1.00 0.00 C ATOM 264 CG TRP A 14 10.940 1.648 -4.241 1.00 0.00 C ATOM 265 CD1 TRP A 14 10.255 2.544 -4.965 1.00 0.00 C ATOM 266 CD2 TRP A 14 12.226 1.536 -4.885 1.00 0.00 C ATOM 267 NE1 TRP A 14 11.003 3.015 -6.024 1.00 0.00 N ATOM 268 CE2 TRP A 14 12.240 2.383 -5.974 1.00 0.00 C ATOM 269 CE3 TRP A 14 13.343 0.745 -4.558 1.00 0.00 C ATOM 270 CZ2 TRP A 14 13.343 2.521 -6.825 1.00 0.00 C ATOM 271 CZ3 TRP A 14 14.437 0.894 -5.418 1.00 0.00 C ATOM 272 CH2 TRP A 14 14.466 1.742 -6.518 1.00 0.00 C ATOM 0 H TRP A 14 11.601 -1.207 -4.848 1.00 0.00 H new ATOM 0 HA TRP A 14 11.877 -0.634 -2.647 1.00 0.00 H new ATOM 0 HB2 TRP A 14 9.394 0.988 -2.904 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.911 1.364 -2.112 1.00 0.00 H new ATOM 0 HD1 TRP A 14 9.245 2.858 -4.747 1.00 0.00 H new ATOM 0 HE1 TRP A 14 10.703 3.701 -6.717 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.355 0.076 -3.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 13.329 3.191 -7.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.321 0.309 -5.212 1.00 0.00 H new ATOM 0 HH2 TRP A 14 15.351 1.800 -7.134 1.00 0.00 H new ATOM 283 N LYS A 15 9.820 -2.691 -2.397 1.00 0.00 N ATOM 284 CA LYS A 15 9.019 -3.598 -1.592 1.00 0.00 C ATOM 285 C LYS A 15 7.558 -3.143 -1.620 1.00 0.00 C ATOM 286 O LYS A 15 6.789 -3.566 -2.480 1.00 0.00 O ATOM 287 CB LYS A 15 9.600 -3.717 -0.181 1.00 0.00 C ATOM 288 CG LYS A 15 11.013 -4.303 -0.217 1.00 0.00 C ATOM 289 CD LYS A 15 12.067 -3.195 -0.192 1.00 0.00 C ATOM 290 CE LYS A 15 13.409 -3.725 0.318 1.00 0.00 C ATOM 291 NZ LYS A 15 14.283 -2.606 0.736 1.00 0.00 N ATOM 0 H LYS A 15 10.236 -3.112 -3.228 1.00 0.00 H new ATOM 0 HA LYS A 15 9.047 -4.605 -2.009 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.622 -2.735 0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.956 -4.350 0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.157 -4.966 0.636 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.137 -4.908 -1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.191 -2.784 -1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.728 -2.380 0.447 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.245 -4.399 1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.899 -4.304 -0.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.189 -2.983 1.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 14.454 -1.978 -0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.820 -2.070 1.498 1.00 0.00 H new ATOM 304 N LYS A 16 7.221 -2.288 -0.666 1.00 0.00 N ATOM 305 CA LYS A 16 5.867 -1.770 -0.570 1.00 0.00 C ATOM 306 C LYS A 16 4.949 -2.858 -0.009 1.00 0.00 C ATOM 307 O LYS A 16 3.734 -2.676 0.060 1.00 0.00 O ATOM 308 CB LYS A 16 5.408 -1.214 -1.919 1.00 0.00 C ATOM 309 CG LYS A 16 4.159 -0.346 -1.758 1.00 0.00 C ATOM 310 CD LYS A 16 3.283 -0.408 -3.013 1.00 0.00 C ATOM 311 CE LYS A 16 1.818 -0.651 -2.646 1.00 0.00 C ATOM 312 NZ LYS A 16 1.625 -2.042 -2.179 1.00 0.00 N ATOM 0 H LYS A 16 7.862 -1.941 0.047 1.00 0.00 H new ATOM 0 HA LYS A 16 5.829 -0.930 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.209 -0.625 -2.365 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.198 -2.036 -2.603 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.587 -0.683 -0.894 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.451 0.686 -1.565 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.372 0.525 -3.570 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.635 -1.205 -3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.512 0.046 -1.866 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.184 -0.460 -3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.666 -2.148 -1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.751 -2.697 -2.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.323 -2.260 -1.439 1.00 0.00 H new ATOM 325 N ARG A 17 5.564 -3.967 0.376 1.00 0.00 N ATOM 326 CA ARG A 17 4.817 -5.085 0.928 1.00 0.00 C ATOM 327 C ARG A 17 4.134 -5.872 -0.193 1.00 0.00 C ATOM 328 O ARG A 17 3.131 -6.544 0.039 1.00 0.00 O ATOM 329 CB ARG A 17 3.758 -4.601 1.921 1.00 0.00 C ATOM 330 CG ARG A 17 4.319 -3.508 2.833 1.00 0.00 C ATOM 331 CD ARG A 17 4.203 -3.908 4.305 1.00 0.00 C ATOM 332 NE ARG A 17 4.794 -2.857 5.162 1.00 0.00 N ATOM 333 CZ ARG A 17 4.166 -1.709 5.494 1.00 0.00 C ATOM 334 NH1 ARG A 17 2.920 -1.455 5.042 1.00 0.00 N ATOM 335 NH2 ARG A 17 4.789 -0.839 6.268 1.00 0.00 N ATOM 0 H ARG A 17 6.571 -4.115 0.317 1.00 0.00 H new ATOM 0 HA ARG A 17 5.522 -5.730 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.894 -4.218 1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.410 -5.440 2.524 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.364 -3.323 2.584 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.781 -2.576 2.662 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.156 -4.058 4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.713 -4.856 4.474 1.00 0.00 H new ATOM 0 HE ARG A 17 5.735 -3.009 5.525 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.446 -2.133 4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.452 -0.585 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.730 -1.039 6.606 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.329 0.033 6.528 1.00 0.00 H new ATOM 348 N VAL A 18 4.706 -5.762 -1.383 1.00 0.00 N ATOM 349 CA VAL A 18 4.166 -6.456 -2.539 1.00 0.00 C ATOM 350 C VAL A 18 4.427 -7.957 -2.397 1.00 0.00 C ATOM 351 O VAL A 18 3.491 -8.753 -2.367 1.00 0.00 O ATOM 352 CB VAL A 18 4.752 -5.866 -3.824 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.571 -6.827 -5.000 1.00 0.00 C ATOM 354 CG2 VAL A 18 4.134 -4.501 -4.132 1.00 0.00 C ATOM 0 H VAL A 18 5.538 -5.203 -1.571 1.00 0.00 H new ATOM 0 HA VAL A 18 3.086 -6.319 -2.596 1.00 0.00 H new ATOM 0 HB VAL A 18 5.821 -5.722 -3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.996 -6.384 -5.901 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.079 -7.767 -4.783 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.509 -7.016 -5.155 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.568 -4.104 -5.050 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.057 -4.609 -4.257 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.337 -3.816 -3.309 1.00 0.00 H new ATOM 364 N PHE A 19 5.705 -8.297 -2.313 1.00 0.00 N ATOM 365 CA PHE A 19 6.101 -9.688 -2.175 1.00 0.00 C ATOM 366 C PHE A 19 5.318 -10.373 -1.051 1.00 0.00 C ATOM 367 O PHE A 19 5.221 -11.598 -1.015 1.00 0.00 O ATOM 368 CB PHE A 19 7.589 -9.696 -1.822 1.00 0.00 C ATOM 369 CG PHE A 19 8.448 -8.803 -2.719 1.00 0.00 C ATOM 370 CD1 PHE A 19 8.485 -9.021 -4.060 1.00 0.00 C ATOM 371 CD2 PHE A 19 9.173 -7.789 -2.175 1.00 0.00 C ATOM 372 CE1 PHE A 19 9.281 -8.192 -4.893 1.00 0.00 C ATOM 373 CE2 PHE A 19 9.969 -6.960 -3.007 1.00 0.00 C ATOM 374 CZ PHE A 19 10.006 -7.178 -4.349 1.00 0.00 C ATOM 0 H PHE A 19 6.479 -7.633 -2.338 1.00 0.00 H new ATOM 0 HA PHE A 19 5.900 -10.226 -3.101 1.00 0.00 H new ATOM 0 HB2 PHE A 19 7.708 -9.375 -0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 19 7.961 -10.719 -1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 19 7.908 -9.826 -4.492 1.00 0.00 H new ATOM 0 HD2 PHE A 19 9.143 -7.615 -1.110 1.00 0.00 H new ATOM 0 HE1 PHE A 19 9.311 -8.366 -5.958 1.00 0.00 H new ATOM 0 HE2 PHE A 19 10.546 -6.156 -2.575 1.00 0.00 H new ATOM 0 HZ PHE A 19 10.611 -6.546 -4.982 1.00 0.00 H new ATOM 384 N ASN A 20 4.779 -9.550 -0.163 1.00 0.00 N ATOM 385 CA ASN A 20 4.009 -10.060 0.957 1.00 0.00 C ATOM 386 C ASN A 20 2.708 -10.676 0.437 1.00 0.00 C ATOM 387 O ASN A 20 2.456 -11.863 0.639 1.00 0.00 O ATOM 388 CB ASN A 20 3.644 -8.938 1.931 1.00 0.00 C ATOM 389 CG ASN A 20 3.414 -9.488 3.340 1.00 0.00 C ATOM 390 OD1 ASN A 20 3.423 -10.684 3.576 1.00 0.00 O ATOM 391 ND2 ASN A 20 3.207 -8.549 4.260 1.00 0.00 N ATOM 0 H ASN A 20 4.861 -8.534 -0.197 1.00 0.00 H new ATOM 0 HA ASN A 20 4.617 -10.803 1.474 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.442 -8.196 1.952 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.745 -8.429 1.584 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.043 -8.814 5.231 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.213 -7.564 3.994 1.00 0.00 H new ATOM 398 N ASP A 21 1.917 -9.843 -0.221 1.00 0.00 N ATOM 399 CA ASP A 21 0.650 -10.291 -0.772 1.00 0.00 C ATOM 400 C ASP A 21 0.909 -11.363 -1.832 1.00 0.00 C ATOM 401 O ASP A 21 0.282 -12.421 -1.815 1.00 0.00 O ATOM 402 CB ASP A 21 -0.100 -9.137 -1.441 1.00 0.00 C ATOM 403 CG ASP A 21 0.790 -8.109 -2.143 1.00 0.00 C ATOM 404 OD1 ASP A 21 1.298 -8.353 -3.249 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.959 -7.003 -1.501 1.00 0.00 O ATOM 0 H ASP A 21 2.129 -8.859 -0.385 1.00 0.00 H new ATOM 0 HA ASP A 21 0.048 -10.686 0.047 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.797 -9.550 -2.170 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.696 -8.624 -0.686 1.00 0.00 H new ATOM 411 N ALA A 22 1.834 -11.053 -2.727 1.00 0.00 N ATOM 412 CA ALA A 22 2.184 -11.977 -3.792 1.00 0.00 C ATOM 413 C ALA A 22 2.580 -13.324 -3.183 1.00 0.00 C ATOM 414 O ALA A 22 2.571 -14.346 -3.868 1.00 0.00 O ATOM 415 CB ALA A 22 3.301 -11.374 -4.646 1.00 0.00 C ATOM 0 H ALA A 22 2.352 -10.175 -2.737 1.00 0.00 H new ATOM 0 HA ALA A 22 1.329 -12.148 -4.447 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.563 -12.068 -5.445 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.960 -10.434 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.176 -11.190 -4.023 1.00 0.00 H new ATOM 421 N ARG A 23 2.916 -13.283 -1.902 1.00 0.00 N ATOM 422 CA ARG A 23 3.314 -14.487 -1.193 1.00 0.00 C ATOM 423 C ARG A 23 2.098 -15.140 -0.534 1.00 0.00 C ATOM 424 O ARG A 23 2.107 -15.406 0.668 1.00 0.00 O ATOM 425 CB ARG A 23 4.361 -14.176 -0.122 1.00 0.00 C ATOM 426 CG ARG A 23 5.778 -14.316 -0.683 1.00 0.00 C ATOM 427 CD ARG A 23 6.041 -15.748 -1.154 1.00 0.00 C ATOM 428 NE ARG A 23 7.403 -16.169 -0.758 1.00 0.00 N ATOM 429 CZ ARG A 23 7.819 -17.453 -0.728 1.00 0.00 C ATOM 430 NH1 ARG A 23 6.980 -18.454 -1.071 1.00 0.00 N ATOM 431 NH2 ARG A 23 9.059 -17.715 -0.357 1.00 0.00 N ATOM 0 H ARG A 23 2.921 -12.434 -1.336 1.00 0.00 H new ATOM 0 HA ARG A 23 3.749 -15.172 -1.921 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.213 -13.163 0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.233 -14.851 0.724 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.914 -13.625 -1.515 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.505 -14.041 0.082 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.303 -16.423 -0.722 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.933 -15.809 -2.237 1.00 0.00 H new ATOM 0 HE ARG A 23 8.069 -15.444 -0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.024 -18.243 -1.356 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.303 -19.421 -1.045 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.686 -16.953 -0.099 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.390 -18.679 -0.329 1.00 0.00 H new ATOM 444 N ASP A 24 1.081 -15.380 -1.347 1.00 0.00 N ATOM 445 CA ASP A 24 -0.141 -15.998 -0.857 1.00 0.00 C ATOM 446 C ASP A 24 -0.685 -16.955 -1.919 1.00 0.00 C ATOM 447 O ASP A 24 -0.501 -18.167 -1.821 1.00 0.00 O ATOM 448 CB ASP A 24 -1.214 -14.946 -0.574 1.00 0.00 C ATOM 449 CG ASP A 24 -1.189 -14.359 0.839 1.00 0.00 C ATOM 450 OD1 ASP A 24 -2.074 -14.636 1.662 1.00 0.00 O ATOM 451 OD2 ASP A 24 -0.193 -13.577 1.086 1.00 0.00 O ATOM 0 H ASP A 24 1.077 -15.158 -2.343 1.00 0.00 H new ATOM 0 HA ASP A 24 0.096 -16.529 0.065 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.102 -14.133 -1.291 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.193 -15.392 -0.749 1.00 0.00 H new ATOM 457 N ILE A 25 -1.344 -16.375 -2.911 1.00 0.00 N ATOM 458 CA ILE A 25 -1.917 -17.161 -3.991 1.00 0.00 C ATOM 459 C ILE A 25 -1.893 -16.340 -5.281 1.00 0.00 C ATOM 460 O ILE A 25 -1.233 -16.716 -6.248 1.00 0.00 O ATOM 461 CB ILE A 25 -3.310 -17.664 -3.607 1.00 0.00 C ATOM 462 CG1 ILE A 25 -3.286 -18.353 -2.241 1.00 0.00 C ATOM 463 CG2 ILE A 25 -3.884 -18.571 -4.697 1.00 0.00 C ATOM 464 CD1 ILE A 25 -2.497 -19.662 -2.300 1.00 0.00 C ATOM 0 H ILE A 25 -1.494 -15.369 -2.990 1.00 0.00 H new ATOM 0 HA ILE A 25 -1.320 -18.055 -4.171 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.974 -16.803 -3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.839 -17.688 -1.502 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.306 -18.554 -1.913 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -4.875 -18.915 -4.400 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -3.958 -18.015 -5.631 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.228 -19.430 -4.838 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.496 -20.131 -1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.961 -20.334 -3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.471 -19.455 -2.604 1.00 0.00 H new ATOM 476 N ILE A 26 -2.623 -15.234 -5.255 1.00 0.00 N ATOM 477 CA ILE A 26 -2.695 -14.357 -6.411 1.00 0.00 C ATOM 478 C ILE A 26 -2.629 -12.900 -5.946 1.00 0.00 C ATOM 479 O ILE A 26 -3.501 -12.099 -6.278 1.00 0.00 O ATOM 480 CB ILE A 26 -3.932 -14.679 -7.253 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.223 -16.180 -7.246 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.788 -14.128 -8.672 1.00 0.00 C ATOM 483 CD1 ILE A 26 -3.116 -16.956 -7.963 1.00 0.00 C ATOM 0 H ILE A 26 -3.170 -14.925 -4.451 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.840 -14.522 -7.067 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.792 -14.183 -6.802 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.312 -16.532 -6.218 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.180 -16.371 -7.732 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.680 -14.371 -9.249 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.665 -13.046 -8.631 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.915 -14.574 -9.149 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.347 -18.021 -7.944 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.046 -16.618 -8.997 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.165 -16.782 -7.460 1.00 0.00 H new ATOM 495 N GLN A 27 -1.586 -12.602 -5.185 1.00 0.00 N ATOM 496 CA GLN A 27 -1.395 -11.257 -4.672 1.00 0.00 C ATOM 497 C GLN A 27 -2.550 -10.875 -3.743 1.00 0.00 C ATOM 498 O GLN A 27 -2.655 -9.725 -3.318 1.00 0.00 O ATOM 499 CB GLN A 27 -1.253 -10.249 -5.813 1.00 0.00 C ATOM 500 CG GLN A 27 -0.958 -8.848 -5.274 1.00 0.00 C ATOM 501 CD GLN A 27 -2.095 -7.880 -5.611 1.00 0.00 C ATOM 502 OE1 GLN A 27 -2.256 -7.441 -6.738 1.00 0.00 O ATOM 503 NE2 GLN A 27 -2.871 -7.575 -4.575 1.00 0.00 N ATOM 0 H GLN A 27 -0.865 -13.269 -4.912 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.469 -11.237 -4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.451 -10.562 -6.481 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.170 -10.230 -6.402 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.821 -8.892 -4.194 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.024 -8.480 -5.699 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.679 -7.979 -3.658 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.658 -6.937 -4.697 1.00 0.00 H new ATOM 512 N ARG A 28 -3.388 -11.860 -3.456 1.00 0.00 N ATOM 513 CA ARG A 28 -4.530 -11.642 -2.585 1.00 0.00 C ATOM 514 C ARG A 28 -5.580 -10.783 -3.294 1.00 0.00 C ATOM 515 O ARG A 28 -5.926 -9.702 -2.820 1.00 0.00 O ATOM 516 CB ARG A 28 -4.109 -10.951 -1.287 1.00 0.00 C ATOM 517 CG ARG A 28 -2.908 -11.657 -0.654 1.00 0.00 C ATOM 518 CD ARG A 28 -3.189 -12.015 0.807 1.00 0.00 C ATOM 519 NE ARG A 28 -4.001 -13.249 0.878 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.757 -13.597 1.942 1.00 0.00 C ATOM 521 NH1 ARG A 28 -4.809 -12.804 3.034 1.00 0.00 N ATOM 522 NH2 ARG A 28 -5.444 -14.723 1.898 1.00 0.00 N ATOM 0 H ARG A 28 -3.299 -12.812 -3.812 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.954 -12.617 -2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.858 -9.910 -1.490 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.944 -10.947 -0.586 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.676 -12.562 -1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.031 -11.012 -0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.250 -12.156 1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.715 -11.195 1.296 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.989 -13.876 0.074 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.275 -11.935 3.059 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.382 -13.074 3.833 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.399 -15.316 1.069 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.020 -15.001 2.693 1.00 0.00 H new ATOM 535 N MET A 29 -6.057 -11.297 -4.418 1.00 0.00 N ATOM 536 CA MET A 29 -7.061 -10.592 -5.196 1.00 0.00 C ATOM 537 C MET A 29 -7.926 -11.572 -5.992 1.00 0.00 C ATOM 538 O MET A 29 -9.146 -11.423 -6.049 1.00 0.00 O ATOM 539 CB MET A 29 -6.372 -9.622 -6.158 1.00 0.00 C ATOM 540 CG MET A 29 -5.921 -10.338 -7.432 1.00 0.00 C ATOM 541 SD MET A 29 -5.091 -9.191 -8.518 1.00 0.00 S ATOM 542 CE MET A 29 -4.367 -10.334 -9.681 1.00 0.00 C ATOM 0 H MET A 29 -5.767 -12.193 -4.808 1.00 0.00 H new ATOM 0 HA MET A 29 -7.705 -10.042 -4.510 1.00 0.00 H new ATOM 0 HB2 MET A 29 -7.055 -8.812 -6.415 1.00 0.00 H new ATOM 0 HB3 MET A 29 -5.511 -9.169 -5.667 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.252 -11.160 -7.179 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.783 -10.772 -7.939 1.00 0.00 H new ATOM 0 HE1 MET A 29 -4.382 -9.896 -10.679 1.00 0.00 H new ATOM 0 HE2 MET A 29 -3.337 -10.543 -9.392 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.939 -11.262 -9.683 1.00 0.00 H new ATOM 552 N HIS A 30 -7.260 -12.550 -6.587 1.00 0.00 N ATOM 553 CA HIS A 30 -7.953 -13.554 -7.377 1.00 0.00 C ATOM 554 C HIS A 30 -8.256 -14.773 -6.506 1.00 0.00 C ATOM 555 O HIS A 30 -8.732 -15.793 -7.002 1.00 0.00 O ATOM 556 CB HIS A 30 -7.152 -13.905 -8.632 1.00 0.00 C ATOM 557 CG HIS A 30 -7.684 -13.277 -9.897 1.00 0.00 C ATOM 558 ND1 HIS A 30 -9.037 -13.154 -10.162 1.00 0.00 N ATOM 559 CD2 HIS A 30 -7.032 -12.737 -10.967 1.00 0.00 C ATOM 560 CE1 HIS A 30 -9.182 -12.567 -11.340 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.938 -12.309 -11.838 1.00 0.00 N ATOM 0 H HIS A 30 -6.248 -12.669 -6.538 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.906 -13.155 -7.725 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.118 -13.591 -8.490 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.142 -14.988 -8.753 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.961 -12.669 -11.085 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -10.120 -12.333 -11.822 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.737 -11.861 -12.732 1.00 0.00 H new ATOM 569 N LEU A 31 -7.969 -14.629 -5.220 1.00 0.00 N ATOM 570 CA LEU A 31 -8.205 -15.706 -4.275 1.00 0.00 C ATOM 571 C LEU A 31 -9.701 -16.024 -4.232 1.00 0.00 C ATOM 572 O LEU A 31 -10.462 -15.556 -5.078 1.00 0.00 O ATOM 573 CB LEU A 31 -7.610 -15.360 -2.908 1.00 0.00 C ATOM 574 CG LEU A 31 -6.289 -16.047 -2.558 1.00 0.00 C ATOM 575 CD1 LEU A 31 -5.200 -15.017 -2.252 1.00 0.00 C ATOM 576 CD2 LEU A 31 -6.475 -17.042 -1.411 1.00 0.00 C ATOM 0 H LEU A 31 -7.575 -13.782 -4.811 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.696 -16.614 -4.598 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.459 -14.281 -2.862 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.342 -15.612 -2.141 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.959 -16.616 -3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.271 -15.532 -2.006 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.044 -14.383 -3.125 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.508 -14.402 -1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.521 -17.516 -1.182 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.839 -16.516 -0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.198 -17.804 -1.704 1.00 0.00 H new ATOM 588 N ARG A 32 -10.077 -16.815 -3.238 1.00 0.00 N ATOM 589 CA ARG A 32 -11.469 -17.200 -3.075 1.00 0.00 C ATOM 590 C ARG A 32 -11.780 -18.439 -3.916 1.00 0.00 C ATOM 591 O ARG A 32 -12.782 -19.115 -3.686 1.00 0.00 O ATOM 592 CB ARG A 32 -12.406 -16.064 -3.487 1.00 0.00 C ATOM 593 CG ARG A 32 -13.690 -16.082 -2.654 1.00 0.00 C ATOM 594 CD ARG A 32 -13.474 -15.401 -1.300 1.00 0.00 C ATOM 595 NE ARG A 32 -14.177 -14.099 -1.270 1.00 0.00 N ATOM 596 CZ ARG A 32 -14.221 -13.287 -0.192 1.00 0.00 C ATOM 597 NH1 ARG A 32 -13.602 -13.638 0.955 1.00 0.00 N ATOM 598 NH2 ARG A 32 -14.878 -12.146 -0.277 1.00 0.00 N ATOM 0 H ARG A 32 -9.443 -17.200 -2.538 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.629 -17.424 -2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.900 -15.107 -3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.653 -16.157 -4.545 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.487 -15.575 -3.197 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.014 -17.111 -2.500 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.843 -16.041 -0.499 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.409 -15.252 -1.124 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.658 -13.796 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.096 -14.522 1.012 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.640 -13.019 1.765 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.343 -11.889 -1.148 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.921 -11.521 0.528 1.00 0.00 H new ATOM 611 N GLN A 33 -10.902 -18.702 -4.873 1.00 0.00 N ATOM 612 CA GLN A 33 -11.070 -19.848 -5.749 1.00 0.00 C ATOM 613 C GLN A 33 -12.549 -20.045 -6.087 1.00 0.00 C ATOM 614 O GLN A 33 -13.132 -21.076 -5.758 1.00 0.00 O ATOM 615 CB GLN A 33 -10.477 -21.111 -5.120 1.00 0.00 C ATOM 616 CG GLN A 33 -8.951 -21.111 -5.224 1.00 0.00 C ATOM 617 CD GLN A 33 -8.319 -20.410 -4.019 1.00 0.00 C ATOM 618 OE1 GLN A 33 -8.057 -19.122 -4.219 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -8.086 -21.001 -2.977 1.00 0.00 N flip ATOM 0 H GLN A 33 -10.072 -18.140 -5.061 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.529 -19.656 -6.675 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -10.774 -21.174 -4.073 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -10.879 -21.993 -5.619 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -8.587 -22.137 -5.285 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -8.646 -20.610 -6.142 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.313 -21.992 -2.891 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.665 -20.504 -2.192 1.00 0.00 H new ATOM 628 N TYR A 34 -13.113 -19.041 -6.742 1.00 0.00 N ATOM 629 CA TYR A 34 -14.513 -19.091 -7.128 1.00 0.00 C ATOM 630 C TYR A 34 -14.741 -20.134 -8.224 1.00 0.00 C ATOM 631 O TYR A 34 -15.882 -20.425 -8.581 1.00 0.00 O ATOM 632 CB TYR A 34 -14.848 -17.704 -7.681 1.00 0.00 C ATOM 633 CG TYR A 34 -14.344 -17.463 -9.105 1.00 0.00 C ATOM 634 CD1 TYR A 34 -15.137 -17.801 -10.184 1.00 0.00 C ATOM 635 CD2 TYR A 34 -13.097 -16.910 -9.312 1.00 0.00 C ATOM 636 CE1 TYR A 34 -14.663 -17.575 -11.524 1.00 0.00 C ATOM 637 CE2 TYR A 34 -12.623 -16.683 -10.653 1.00 0.00 C ATOM 638 CZ TYR A 34 -13.430 -17.027 -11.693 1.00 0.00 C ATOM 639 OH TYR A 34 -12.982 -16.813 -12.959 1.00 0.00 O ATOM 0 H TYR A 34 -12.626 -18.188 -7.015 1.00 0.00 H new ATOM 0 HA TYR A 34 -15.137 -19.363 -6.277 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -15.929 -17.568 -7.661 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.420 -16.948 -7.022 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -16.113 -18.235 -10.022 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -12.476 -16.647 -8.468 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -15.273 -17.835 -12.376 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -11.649 -16.250 -10.829 1.00 0.00 H new ATOM 0 HH TYR A 34 -12.087 -16.416 -12.926 1.00 0.00 H new ATOM 649 N GLU A 35 -13.638 -20.666 -8.730 1.00 0.00 N ATOM 650 CA GLU A 35 -13.704 -21.669 -9.779 1.00 0.00 C ATOM 651 C GLU A 35 -14.217 -22.996 -9.214 1.00 0.00 C ATOM 652 O GLU A 35 -14.242 -23.188 -7.999 1.00 0.00 O ATOM 653 CB GLU A 35 -12.342 -21.849 -10.452 1.00 0.00 C ATOM 654 CG GLU A 35 -12.468 -21.772 -11.974 1.00 0.00 C ATOM 655 CD GLU A 35 -11.090 -21.728 -12.637 1.00 0.00 C ATOM 656 OE1 GLU A 35 -10.490 -22.782 -12.895 1.00 0.00 O ATOM 657 OE2 GLU A 35 -10.643 -20.544 -12.886 1.00 0.00 O ATOM 0 H GLU A 35 -12.693 -20.421 -8.433 1.00 0.00 H new ATOM 0 HA GLU A 35 -14.405 -21.326 -10.539 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -11.655 -21.079 -10.101 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -11.916 -22.811 -10.167 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.024 -22.635 -12.340 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -13.037 -20.885 -12.251 1.00 0.00 H new ATOM 665 N LEU A 36 -14.612 -23.875 -10.122 1.00 0.00 N ATOM 666 CA LEU A 36 -15.122 -25.178 -9.728 1.00 0.00 C ATOM 667 C LEU A 36 -16.545 -25.021 -9.187 1.00 0.00 C ATOM 668 O LEU A 36 -17.398 -25.876 -9.419 1.00 0.00 O ATOM 669 CB LEU A 36 -14.163 -25.855 -8.749 1.00 0.00 C ATOM 670 CG LEU A 36 -14.812 -26.577 -7.565 1.00 0.00 C ATOM 671 CD1 LEU A 36 -15.264 -25.581 -6.497 1.00 0.00 C ATOM 672 CD2 LEU A 36 -15.959 -27.476 -8.033 1.00 0.00 C ATOM 0 H LEU A 36 -14.590 -23.712 -11.129 1.00 0.00 H new ATOM 0 HA LEU A 36 -15.180 -25.842 -10.591 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -13.560 -26.575 -9.302 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -13.481 -25.100 -8.359 1.00 0.00 H new ATOM 0 HG LEU A 36 -14.063 -27.223 -7.106 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -15.721 -26.120 -5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -14.402 -25.020 -6.134 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -15.991 -24.892 -6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -16.403 -27.977 -7.173 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -16.716 -26.870 -8.531 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -15.576 -28.222 -8.729 1.00 0.00 H new ATOM 684 N LEU A 37 -16.756 -23.923 -8.477 1.00 0.00 N ATOM 685 CA LEU A 37 -18.061 -23.644 -7.902 1.00 0.00 C ATOM 686 C LEU A 37 -19.151 -24.052 -8.896 1.00 0.00 C ATOM 687 O LEU A 37 -19.032 -23.793 -10.093 1.00 0.00 O ATOM 688 CB LEU A 37 -18.149 -22.182 -7.458 1.00 0.00 C ATOM 689 CG LEU A 37 -18.898 -21.239 -8.402 1.00 0.00 C ATOM 690 CD1 LEU A 37 -20.408 -21.460 -8.314 1.00 0.00 C ATOM 691 CD2 LEU A 37 -18.515 -19.781 -8.137 1.00 0.00 C ATOM 0 H LEU A 37 -16.046 -23.216 -8.287 1.00 0.00 H new ATOM 0 HA LEU A 37 -18.214 -24.237 -7.000 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -18.634 -22.148 -6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -17.136 -21.802 -7.325 1.00 0.00 H new ATOM 0 HG LEU A 37 -18.599 -21.470 -9.424 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -20.916 -20.777 -8.995 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -20.642 -22.488 -8.590 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -20.744 -21.273 -7.294 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -19.061 -19.131 -8.821 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -18.767 -19.520 -7.109 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -17.444 -19.652 -8.292 1.00 0.00 H new TER 703 LEU A 37