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 27 GLN :FLIP amide:sc= -0.821 F(o=-8.7,f=-7.2) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -6.41! C(o=-8.7!,f=-7.2!) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -2.31! C(o=-2.3!,f=-3.5!) USER MOD Single : A 9 ASN : amide:sc= -0.247 X(o=-0.25,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00994) USER MOD Single : A 15 LYS NZ :NH3+ -147:sc= -0.03 (180deg=-0.0707) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0659 K(o=-0.066,f=-1.7!) USER MOD Single : A 29 MET CE :methyl 174:sc= 0 (180deg=-0.0302) USER MOD Single : A 30 HIS : no HE2:sc= 0.0834 K(o=0.083,f=-4.5!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 17.261 -20.665 -5.734 1.00 0.00 N ATOM 2 CA ARG A 1 18.064 -20.008 -6.750 1.00 0.00 C ATOM 3 C ARG A 1 17.362 -18.742 -7.245 1.00 0.00 C ATOM 4 O ARG A 1 16.941 -18.671 -8.399 1.00 0.00 O ATOM 5 CB ARG A 1 18.318 -20.939 -7.938 1.00 0.00 C ATOM 6 CG ARG A 1 19.605 -21.741 -7.739 1.00 0.00 C ATOM 7 CD ARG A 1 19.333 -23.245 -7.832 1.00 0.00 C ATOM 8 NE ARG A 1 20.159 -23.970 -6.841 1.00 0.00 N ATOM 9 CZ ARG A 1 19.915 -25.234 -6.432 1.00 0.00 C ATOM 10 NH1 ARG A 1 18.866 -25.923 -6.926 1.00 0.00 N ATOM 11 NH2 ARG A 1 20.719 -25.785 -5.542 1.00 0.00 N ATOM 0 H1 ARG A 1 17.749 -21.523 -5.407 1.00 0.00 H new ATOM 0 H2 ARG A 1 17.120 -20.019 -4.931 1.00 0.00 H new ATOM 0 H3 ARG A 1 16.337 -20.924 -6.136 1.00 0.00 H new ATOM 0 HA ARG A 1 19.020 -19.744 -6.298 1.00 0.00 H new ATOM 0 HB2 ARG A 1 17.475 -21.620 -8.058 1.00 0.00 H new ATOM 0 HB3 ARG A 1 18.388 -20.354 -8.855 1.00 0.00 H new ATOM 0 HG2 ARG A 1 20.338 -21.453 -8.493 1.00 0.00 H new ATOM 0 HG3 ARG A 1 20.038 -21.505 -6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 1 18.276 -23.444 -7.652 1.00 0.00 H new ATOM 0 HD3 ARG A 1 19.558 -23.602 -8.837 1.00 0.00 H new ATOM 0 HE ARG A 1 20.963 -23.485 -6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 1 18.250 -25.490 -7.614 1.00 0.00 H new ATOM 0 HH12 ARG A 1 18.689 -26.877 -6.612 1.00 0.00 H new ATOM 0 HH21 ARG A 1 21.510 -25.257 -5.174 1.00 0.00 H new ATOM 0 HH22 ARG A 1 20.549 -26.739 -5.222 1.00 0.00 H new ATOM 24 N GLN A 2 17.256 -17.773 -6.348 1.00 0.00 N ATOM 25 CA GLN A 2 16.613 -16.513 -6.679 1.00 0.00 C ATOM 26 C GLN A 2 16.264 -15.744 -5.404 1.00 0.00 C ATOM 27 O GLN A 2 15.142 -15.263 -5.251 1.00 0.00 O ATOM 28 CB GLN A 2 15.368 -16.743 -7.539 1.00 0.00 C ATOM 29 CG GLN A 2 14.589 -17.968 -7.059 1.00 0.00 C ATOM 30 CD GLN A 2 13.081 -17.746 -7.191 1.00 0.00 C ATOM 31 OE1 GLN A 2 12.459 -18.103 -8.178 1.00 0.00 O ATOM 32 NE2 GLN A 2 12.530 -17.138 -6.144 1.00 0.00 N ATOM 0 H GLN A 2 17.605 -17.835 -5.392 1.00 0.00 H new ATOM 0 HA GLN A 2 17.312 -15.913 -7.262 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.727 -15.862 -7.500 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.661 -16.879 -8.580 1.00 0.00 H new ATOM 0 HG2 GLN A 2 14.884 -18.841 -7.641 1.00 0.00 H new ATOM 0 HG3 GLN A 2 14.839 -18.178 -6.019 1.00 0.00 H new ATOM 0 HE21 GLN A 2 13.109 -16.866 -5.350 1.00 0.00 H new ATOM 0 HE22 GLN A 2 11.529 -16.944 -6.136 1.00 0.00 H new ATOM 41 N ILE A 3 17.246 -15.650 -4.520 1.00 0.00 N ATOM 42 CA ILE A 3 17.057 -14.947 -3.262 1.00 0.00 C ATOM 43 C ILE A 3 17.557 -13.509 -3.407 1.00 0.00 C ATOM 44 O ILE A 3 17.450 -12.714 -2.473 1.00 0.00 O ATOM 45 CB ILE A 3 17.718 -15.715 -2.115 1.00 0.00 C ATOM 46 CG1 ILE A 3 17.992 -17.167 -2.513 1.00 0.00 C ATOM 47 CG2 ILE A 3 16.882 -15.620 -0.837 1.00 0.00 C ATOM 48 CD1 ILE A 3 19.381 -17.310 -3.139 1.00 0.00 C ATOM 0 H ILE A 3 18.176 -16.049 -4.650 1.00 0.00 H new ATOM 0 HA ILE A 3 15.998 -14.893 -3.011 1.00 0.00 H new ATOM 0 HB ILE A 3 18.682 -15.251 -1.905 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.917 -17.809 -1.635 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.234 -17.503 -3.220 1.00 0.00 H new ATOM 0 HG21 ILE A 3 17.374 -16.174 -0.038 1.00 0.00 H new ATOM 0 HG22 ILE A 3 16.781 -14.575 -0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 3 15.894 -16.043 -1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 3 19.551 -18.351 -3.413 1.00 0.00 H new ATOM 0 HD12 ILE A 3 19.445 -16.685 -4.030 1.00 0.00 H new ATOM 0 HD13 ILE A 3 20.138 -16.996 -2.421 1.00 0.00 H new ATOM 60 N LYS A 4 18.091 -13.217 -4.582 1.00 0.00 N ATOM 61 CA LYS A 4 18.608 -11.888 -4.862 1.00 0.00 C ATOM 62 C LYS A 4 18.693 -11.686 -6.376 1.00 0.00 C ATOM 63 O LYS A 4 19.489 -10.879 -6.854 1.00 0.00 O ATOM 64 CB LYS A 4 19.935 -11.665 -4.136 1.00 0.00 C ATOM 65 CG LYS A 4 19.727 -10.870 -2.844 1.00 0.00 C ATOM 66 CD LYS A 4 20.509 -11.492 -1.685 1.00 0.00 C ATOM 67 CE LYS A 4 19.881 -11.124 -0.340 1.00 0.00 C ATOM 68 NZ LYS A 4 19.907 -12.284 0.579 1.00 0.00 N ATOM 0 H LYS A 4 18.177 -13.879 -5.353 1.00 0.00 H new ATOM 0 HA LYS A 4 17.929 -11.127 -4.477 1.00 0.00 H new ATOM 0 HB2 LYS A 4 20.394 -12.627 -3.906 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.625 -11.131 -4.789 1.00 0.00 H new ATOM 0 HG2 LYS A 4 20.048 -9.839 -2.992 1.00 0.00 H new ATOM 0 HG3 LYS A 4 18.666 -10.841 -2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 4 20.530 -12.576 -1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 4 21.543 -11.149 -1.714 1.00 0.00 H new ATOM 0 HE2 LYS A 4 20.422 -10.288 0.104 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.853 -10.794 -0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 19.477 -12.017 1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 19.371 -13.071 0.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 20.891 -12.581 0.736 1.00 0.00 H new ATOM 81 N ILE A 5 17.864 -12.433 -7.089 1.00 0.00 N ATOM 82 CA ILE A 5 17.836 -12.347 -8.539 1.00 0.00 C ATOM 83 C ILE A 5 16.574 -11.601 -8.976 1.00 0.00 C ATOM 84 O ILE A 5 16.508 -11.089 -10.094 1.00 0.00 O ATOM 85 CB ILE A 5 17.975 -13.738 -9.161 1.00 0.00 C ATOM 86 CG1 ILE A 5 19.014 -14.573 -8.411 1.00 0.00 C ATOM 87 CG2 ILE A 5 18.289 -13.641 -10.655 1.00 0.00 C ATOM 88 CD1 ILE A 5 19.079 -15.997 -8.966 1.00 0.00 C ATOM 0 H ILE A 5 17.206 -13.102 -6.689 1.00 0.00 H new ATOM 0 HA ILE A 5 18.688 -11.774 -8.904 1.00 0.00 H new ATOM 0 HB ILE A 5 17.019 -14.252 -9.065 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.993 -14.102 -8.494 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.764 -14.604 -7.350 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.383 -14.643 -11.073 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.483 -13.110 -11.162 1.00 0.00 H new ATOM 0 HG23 ILE A 5 19.225 -13.100 -10.796 1.00 0.00 H new ATOM 0 HD11 ILE A 5 19.826 -16.569 -8.415 1.00 0.00 H new ATOM 0 HD12 ILE A 5 18.105 -16.474 -8.859 1.00 0.00 H new ATOM 0 HD13 ILE A 5 19.353 -15.964 -10.020 1.00 0.00 H new ATOM 100 N TRP A 6 15.605 -11.563 -8.075 1.00 0.00 N ATOM 101 CA TRP A 6 14.349 -10.888 -8.354 1.00 0.00 C ATOM 102 C TRP A 6 14.124 -9.836 -7.265 1.00 0.00 C ATOM 103 O TRP A 6 13.754 -8.701 -7.559 1.00 0.00 O ATOM 104 CB TRP A 6 13.199 -11.891 -8.464 1.00 0.00 C ATOM 105 CG TRP A 6 13.526 -13.123 -9.310 1.00 0.00 C ATOM 106 CD1 TRP A 6 13.375 -14.413 -8.982 1.00 0.00 C ATOM 107 CD2 TRP A 6 14.071 -13.127 -10.647 1.00 0.00 C ATOM 108 NE1 TRP A 6 13.779 -15.246 -10.005 1.00 0.00 N ATOM 109 CE2 TRP A 6 14.216 -14.439 -11.050 1.00 0.00 C ATOM 110 CE3 TRP A 6 14.428 -12.058 -11.487 1.00 0.00 C ATOM 111 CZ2 TRP A 6 14.721 -14.804 -12.303 1.00 0.00 C ATOM 112 CZ3 TRP A 6 14.931 -12.440 -12.736 1.00 0.00 C ATOM 113 CH2 TRP A 6 15.084 -13.756 -13.157 1.00 0.00 C ATOM 0 H TRP A 6 15.664 -11.989 -7.150 1.00 0.00 H new ATOM 0 HA TRP A 6 14.389 -10.385 -9.320 1.00 0.00 H new ATOM 0 HB2 TRP A 6 12.917 -12.215 -7.462 1.00 0.00 H new ATOM 0 HB3 TRP A 6 12.332 -11.388 -8.893 1.00 0.00 H new ATOM 0 HD1 TRP A 6 12.986 -14.758 -8.035 1.00 0.00 H new ATOM 0 HE1 TRP A 6 13.761 -16.266 -9.996 1.00 0.00 H new ATOM 0 HE3 TRP A 6 14.323 -11.024 -11.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 14.825 -15.838 -12.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 15.221 -11.657 -13.421 1.00 0.00 H new ATOM 0 HH2 TRP A 6 15.481 -13.969 -14.139 1.00 0.00 H new ATOM 124 N PHE A 7 14.357 -10.253 -6.029 1.00 0.00 N ATOM 125 CA PHE A 7 14.184 -9.363 -4.893 1.00 0.00 C ATOM 126 C PHE A 7 15.338 -8.362 -4.802 1.00 0.00 C ATOM 127 O PHE A 7 15.380 -7.539 -3.888 1.00 0.00 O ATOM 128 CB PHE A 7 14.180 -10.235 -3.637 1.00 0.00 C ATOM 129 CG PHE A 7 12.792 -10.437 -3.025 1.00 0.00 C ATOM 130 CD1 PHE A 7 12.017 -11.481 -3.426 1.00 0.00 C ATOM 131 CD2 PHE A 7 12.334 -9.574 -2.080 1.00 0.00 C ATOM 132 CE1 PHE A 7 10.729 -11.669 -2.858 1.00 0.00 C ATOM 133 CE2 PHE A 7 11.045 -9.762 -1.512 1.00 0.00 C ATOM 134 CZ PHE A 7 10.271 -10.806 -1.913 1.00 0.00 C ATOM 0 H PHE A 7 14.664 -11.196 -5.789 1.00 0.00 H new ATOM 0 HA PHE A 7 13.257 -8.800 -4.999 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.603 -11.209 -3.882 1.00 0.00 H new ATOM 0 HB3 PHE A 7 14.833 -9.782 -2.891 1.00 0.00 H new ATOM 0 HD1 PHE A 7 12.381 -12.167 -4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.949 -8.746 -1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.114 -12.497 -3.177 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.680 -9.076 -0.762 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.292 -10.949 -1.480 1.00 0.00 H new ATOM 144 N GLN A 8 16.248 -8.466 -5.760 1.00 0.00 N ATOM 145 CA GLN A 8 17.399 -7.581 -5.798 1.00 0.00 C ATOM 146 C GLN A 8 17.679 -7.137 -7.235 1.00 0.00 C ATOM 147 O GLN A 8 18.825 -7.153 -7.681 1.00 0.00 O ATOM 148 CB GLN A 8 18.627 -8.253 -5.182 1.00 0.00 C ATOM 149 CG GLN A 8 19.151 -7.450 -3.990 1.00 0.00 C ATOM 150 CD GLN A 8 20.655 -7.665 -3.802 1.00 0.00 C ATOM 151 OE1 GLN A 8 21.394 -7.914 -4.739 1.00 0.00 O ATOM 152 NE2 GLN A 8 21.063 -7.556 -2.541 1.00 0.00 N ATOM 0 H GLN A 8 16.211 -9.150 -6.516 1.00 0.00 H new ATOM 0 HA GLN A 8 17.173 -6.696 -5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 8 18.371 -9.263 -4.861 1.00 0.00 H new ATOM 0 HB3 GLN A 8 19.410 -8.347 -5.934 1.00 0.00 H new ATOM 0 HG2 GLN A 8 18.948 -6.390 -4.144 1.00 0.00 H new ATOM 0 HG3 GLN A 8 18.622 -7.748 -3.085 1.00 0.00 H new ATOM 0 HE21 GLN A 8 20.390 -7.345 -1.804 1.00 0.00 H new ATOM 0 HE22 GLN A 8 22.049 -7.683 -2.311 1.00 0.00 H new ATOM 161 N ASN A 9 16.613 -6.751 -7.920 1.00 0.00 N ATOM 162 CA ASN A 9 16.730 -6.303 -9.298 1.00 0.00 C ATOM 163 C ASN A 9 15.749 -5.156 -9.542 1.00 0.00 C ATOM 164 O ASN A 9 16.151 -4.065 -9.945 1.00 0.00 O ATOM 165 CB ASN A 9 16.390 -7.431 -10.274 1.00 0.00 C ATOM 166 CG ASN A 9 17.661 -8.081 -10.825 1.00 0.00 C ATOM 167 OD1 ASN A 9 18.064 -7.856 -11.955 1.00 0.00 O ATOM 168 ND2 ASN A 9 18.267 -8.896 -9.968 1.00 0.00 N ATOM 0 H ASN A 9 15.664 -6.739 -7.547 1.00 0.00 H new ATOM 0 HA ASN A 9 17.759 -5.981 -9.462 1.00 0.00 H new ATOM 0 HB2 ASN A 9 15.782 -8.182 -9.770 1.00 0.00 H new ATOM 0 HB3 ASN A 9 15.793 -7.037 -11.096 1.00 0.00 H new ATOM 0 HD21 ASN A 9 19.123 -9.378 -10.241 1.00 0.00 H new ATOM 0 HD22 ASN A 9 17.876 -9.039 -9.037 1.00 0.00 H new ATOM 175 N ARG A 10 14.480 -5.440 -9.286 1.00 0.00 N ATOM 176 CA ARG A 10 13.438 -4.444 -9.473 1.00 0.00 C ATOM 177 C ARG A 10 12.690 -4.206 -8.160 1.00 0.00 C ATOM 178 O ARG A 10 11.829 -3.331 -8.082 1.00 0.00 O ATOM 179 CB ARG A 10 12.442 -4.885 -10.547 1.00 0.00 C ATOM 180 CG ARG A 10 11.420 -5.871 -9.976 1.00 0.00 C ATOM 181 CD ARG A 10 12.068 -7.227 -9.691 1.00 0.00 C ATOM 182 NE ARG A 10 13.107 -7.515 -10.704 1.00 0.00 N ATOM 183 CZ ARG A 10 12.850 -7.744 -12.008 1.00 0.00 C ATOM 184 NH1 ARG A 10 11.583 -7.721 -12.472 1.00 0.00 N ATOM 185 NH2 ARG A 10 13.857 -7.991 -12.825 1.00 0.00 N ATOM 0 H ARG A 10 14.150 -6.345 -8.951 1.00 0.00 H new ATOM 0 HA ARG A 10 13.917 -3.519 -9.795 1.00 0.00 H new ATOM 0 HB2 ARG A 10 11.926 -4.013 -10.949 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.977 -5.349 -11.375 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.993 -5.467 -9.058 1.00 0.00 H new ATOM 0 HG3 ARG A 10 10.598 -5.997 -10.681 1.00 0.00 H new ATOM 0 HD2 ARG A 10 12.510 -7.226 -8.695 1.00 0.00 H new ATOM 0 HD3 ARG A 10 11.311 -8.011 -9.702 1.00 0.00 H new ATOM 0 HE ARG A 10 14.079 -7.542 -10.397 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.810 -7.529 -11.835 1.00 0.00 H new ATOM 0 HH12 ARG A 10 11.398 -7.895 -13.460 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.812 -8.007 -12.467 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.680 -8.166 -13.814 1.00 0.00 H new ATOM 198 N ARG A 11 13.045 -5.001 -7.161 1.00 0.00 N ATOM 199 CA ARG A 11 12.419 -4.888 -5.855 1.00 0.00 C ATOM 200 C ARG A 11 13.245 -3.975 -4.947 1.00 0.00 C ATOM 201 O ARG A 11 12.767 -3.536 -3.902 1.00 0.00 O ATOM 202 CB ARG A 11 12.273 -6.260 -5.193 1.00 0.00 C ATOM 203 CG ARG A 11 12.037 -6.119 -3.688 1.00 0.00 C ATOM 204 CD ARG A 11 13.363 -6.031 -2.930 1.00 0.00 C ATOM 205 NE ARG A 11 13.253 -5.049 -1.829 1.00 0.00 N ATOM 206 CZ ARG A 11 14.139 -4.944 -0.816 1.00 0.00 C ATOM 207 NH1 ARG A 11 15.211 -5.763 -0.757 1.00 0.00 N ATOM 208 NH2 ARG A 11 13.942 -4.030 0.115 1.00 0.00 N ATOM 0 H ARG A 11 13.759 -5.726 -7.230 1.00 0.00 H new ATOM 0 HA ARG A 11 11.427 -4.460 -5.999 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.442 -6.800 -5.646 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.172 -6.851 -5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.442 -5.227 -3.492 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.463 -6.971 -3.325 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.628 -7.010 -2.530 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.162 -5.738 -3.611 1.00 0.00 H new ATOM 0 HE ARG A 11 12.457 -4.411 -1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.356 -6.467 -1.481 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.876 -5.678 0.011 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.129 -3.416 0.063 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.602 -3.938 0.887 1.00 0.00 H new ATOM 221 N MET A 12 14.471 -3.717 -5.378 1.00 0.00 N ATOM 222 CA MET A 12 15.367 -2.864 -4.617 1.00 0.00 C ATOM 223 C MET A 12 14.947 -1.397 -4.719 1.00 0.00 C ATOM 224 O MET A 12 15.626 -0.515 -4.194 1.00 0.00 O ATOM 225 CB MET A 12 16.795 -3.024 -5.145 1.00 0.00 C ATOM 226 CG MET A 12 17.717 -3.592 -4.065 1.00 0.00 C ATOM 227 SD MET A 12 19.341 -3.893 -4.745 1.00 0.00 S ATOM 228 CE MET A 12 20.353 -3.210 -3.444 1.00 0.00 C ATOM 0 H MET A 12 14.865 -4.084 -6.245 1.00 0.00 H new ATOM 0 HA MET A 12 15.321 -3.163 -3.570 1.00 0.00 H new ATOM 0 HB2 MET A 12 16.794 -3.685 -6.012 1.00 0.00 H new ATOM 0 HB3 MET A 12 17.173 -2.058 -5.480 1.00 0.00 H new ATOM 0 HG2 MET A 12 17.787 -2.894 -3.231 1.00 0.00 H new ATOM 0 HG3 MET A 12 17.301 -4.519 -3.671 1.00 0.00 H new ATOM 0 HE1 MET A 12 21.405 -3.316 -3.708 1.00 0.00 H new ATOM 0 HE2 MET A 12 20.116 -2.154 -3.315 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.157 -3.742 -2.513 1.00 0.00 H new ATOM 238 N LYS A 13 13.831 -1.180 -5.399 1.00 0.00 N ATOM 239 CA LYS A 13 13.312 0.166 -5.575 1.00 0.00 C ATOM 240 C LYS A 13 12.355 0.495 -4.427 1.00 0.00 C ATOM 241 O LYS A 13 12.759 1.091 -3.430 1.00 0.00 O ATOM 242 CB LYS A 13 12.684 0.320 -6.962 1.00 0.00 C ATOM 243 CG LYS A 13 13.739 0.698 -8.003 1.00 0.00 C ATOM 244 CD LYS A 13 13.615 -0.176 -9.252 1.00 0.00 C ATOM 245 CE LYS A 13 14.756 0.104 -10.232 1.00 0.00 C ATOM 246 NZ LYS A 13 16.001 -0.556 -9.780 1.00 0.00 N ATOM 0 H LYS A 13 13.272 -1.913 -5.835 1.00 0.00 H new ATOM 0 HA LYS A 13 14.122 0.895 -5.533 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.200 -0.613 -7.252 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.908 1.085 -6.931 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.626 1.747 -8.276 1.00 0.00 H new ATOM 0 HG3 LYS A 13 14.735 0.586 -7.574 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.626 -1.228 -8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.658 0.013 -9.739 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.487 -0.256 -11.225 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.917 1.179 -10.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 16.747 -0.413 -10.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.302 -0.145 -8.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 15.830 -1.575 -9.659 1.00 0.00 H new ATOM 259 N TRP A 14 11.106 0.090 -4.606 1.00 0.00 N ATOM 260 CA TRP A 14 10.089 0.335 -3.597 1.00 0.00 C ATOM 261 C TRP A 14 9.032 -0.765 -3.716 1.00 0.00 C ATOM 262 O TRP A 14 7.928 -0.630 -3.189 1.00 0.00 O ATOM 263 CB TRP A 14 9.506 1.742 -3.736 1.00 0.00 C ATOM 264 CG TRP A 14 9.811 2.413 -5.076 1.00 0.00 C ATOM 265 CD1 TRP A 14 10.281 3.649 -5.292 1.00 0.00 C ATOM 266 CD2 TRP A 14 9.648 1.830 -6.386 1.00 0.00 C ATOM 267 NE1 TRP A 14 10.431 3.904 -6.640 1.00 0.00 N ATOM 268 CE2 TRP A 14 10.035 2.763 -7.326 1.00 0.00 C ATOM 269 CE3 TRP A 14 9.189 0.556 -6.764 1.00 0.00 C ATOM 270 CZ2 TRP A 14 10.001 2.521 -8.705 1.00 0.00 C ATOM 271 CZ3 TRP A 14 9.162 0.330 -8.145 1.00 0.00 C ATOM 272 CH2 TRP A 14 9.547 1.259 -9.105 1.00 0.00 C ATOM 0 H TRP A 14 10.775 -0.406 -5.434 1.00 0.00 H new ATOM 0 HA TRP A 14 10.521 0.297 -2.597 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.425 1.691 -3.605 1.00 0.00 H new ATOM 0 HB3 TRP A 14 9.895 2.366 -2.932 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.513 4.357 -4.510 1.00 0.00 H new ATOM 0 HE1 TRP A 14 10.770 4.771 -7.056 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.882 -0.189 -6.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.309 3.268 -9.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 8.818 -0.634 -8.489 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.496 1.008 -10.154 1.00 0.00 H new ATOM 283 N LYS A 15 9.406 -1.829 -4.411 1.00 0.00 N ATOM 284 CA LYS A 15 8.504 -2.951 -4.605 1.00 0.00 C ATOM 285 C LYS A 15 8.023 -3.456 -3.243 1.00 0.00 C ATOM 286 O LYS A 15 6.908 -3.150 -2.823 1.00 0.00 O ATOM 287 CB LYS A 15 9.169 -4.031 -5.461 1.00 0.00 C ATOM 288 CG LYS A 15 8.126 -4.983 -6.050 1.00 0.00 C ATOM 289 CD LYS A 15 8.783 -6.264 -6.568 1.00 0.00 C ATOM 290 CE LYS A 15 8.495 -7.444 -5.639 1.00 0.00 C ATOM 291 NZ LYS A 15 7.756 -8.504 -6.362 1.00 0.00 N ATOM 0 H LYS A 15 10.322 -1.938 -4.847 1.00 0.00 H new ATOM 0 HA LYS A 15 7.619 -2.637 -5.159 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.736 -3.564 -6.266 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.879 -4.594 -4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.385 -5.232 -5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.595 -4.488 -6.863 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.414 -6.487 -7.569 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.860 -6.116 -6.651 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.431 -7.845 -5.250 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.913 -7.106 -4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.108 -8.985 -5.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.210 -8.079 -7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.430 -9.194 -6.750 1.00 0.00 H new ATOM 304 N LYS A 16 8.888 -4.219 -2.592 1.00 0.00 N ATOM 305 CA LYS A 16 8.565 -4.769 -1.286 1.00 0.00 C ATOM 306 C LYS A 16 7.228 -5.510 -1.365 1.00 0.00 C ATOM 307 O LYS A 16 6.573 -5.724 -0.347 1.00 0.00 O ATOM 308 CB LYS A 16 8.599 -3.673 -0.220 1.00 0.00 C ATOM 309 CG LYS A 16 9.245 -4.182 1.070 1.00 0.00 C ATOM 310 CD LYS A 16 8.775 -3.367 2.276 1.00 0.00 C ATOM 311 CE LYS A 16 9.891 -3.230 3.315 1.00 0.00 C ATOM 312 NZ LYS A 16 10.152 -1.804 3.610 1.00 0.00 N ATOM 0 H LYS A 16 9.812 -4.470 -2.944 1.00 0.00 H new ATOM 0 HA LYS A 16 9.316 -5.499 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.155 -2.814 -0.595 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.585 -3.331 -0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.995 -5.233 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 16 10.330 -4.122 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.455 -2.378 1.948 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.909 -3.848 2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.610 -3.751 4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.801 -3.703 2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.912 -1.729 4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.441 -1.316 2.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.287 -1.363 3.983 1.00 0.00 H new ATOM 325 N ARG A 17 6.864 -5.880 -2.584 1.00 0.00 N ATOM 326 CA ARG A 17 5.618 -6.591 -2.810 1.00 0.00 C ATOM 327 C ARG A 17 4.429 -5.641 -2.655 1.00 0.00 C ATOM 328 O ARG A 17 3.332 -6.066 -2.297 1.00 0.00 O ATOM 329 CB ARG A 17 5.464 -7.755 -1.828 1.00 0.00 C ATOM 330 CG ARG A 17 6.743 -8.591 -1.764 1.00 0.00 C ATOM 331 CD ARG A 17 6.894 -9.460 -3.014 1.00 0.00 C ATOM 332 NE ARG A 17 7.223 -10.850 -2.628 1.00 0.00 N ATOM 333 CZ ARG A 17 6.446 -11.619 -1.836 1.00 0.00 C ATOM 334 NH1 ARG A 17 5.287 -11.139 -1.338 1.00 0.00 N ATOM 335 NH2 ARG A 17 6.838 -12.848 -1.555 1.00 0.00 N ATOM 0 H ARG A 17 7.411 -5.700 -3.426 1.00 0.00 H new ATOM 0 HA ARG A 17 5.640 -6.987 -3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.227 -7.370 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.628 -8.385 -2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.607 -7.933 -1.668 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.724 -9.224 -0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.970 -9.443 -3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.678 -9.057 -3.655 1.00 0.00 H new ATOM 0 HE ARG A 17 8.091 -11.252 -2.982 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.992 -10.188 -1.559 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.706 -11.727 -0.740 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.716 -13.203 -1.935 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.263 -13.443 -0.958 1.00 0.00 H new ATOM 348 N VAL A 18 4.687 -4.372 -2.933 1.00 0.00 N ATOM 349 CA VAL A 18 3.651 -3.357 -2.829 1.00 0.00 C ATOM 350 C VAL A 18 2.598 -3.598 -3.913 1.00 0.00 C ATOM 351 O VAL A 18 1.425 -3.811 -3.607 1.00 0.00 O ATOM 352 CB VAL A 18 4.276 -1.962 -2.903 1.00 0.00 C ATOM 353 CG1 VAL A 18 3.224 -0.908 -3.253 1.00 0.00 C ATOM 354 CG2 VAL A 18 4.989 -1.613 -1.595 1.00 0.00 C ATOM 0 H VAL A 18 5.598 -4.023 -3.230 1.00 0.00 H new ATOM 0 HA VAL A 18 3.147 -3.422 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 18 5.020 -1.969 -3.699 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.694 0.074 -3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.780 -1.144 -4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.446 -0.902 -2.489 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.425 -0.617 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.273 -1.633 -0.774 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.778 -2.341 -1.405 1.00 0.00 H new ATOM 364 N PHE A 19 3.054 -3.556 -5.157 1.00 0.00 N ATOM 365 CA PHE A 19 2.165 -3.766 -6.287 1.00 0.00 C ATOM 366 C PHE A 19 1.329 -5.034 -6.098 1.00 0.00 C ATOM 367 O PHE A 19 0.283 -5.191 -6.726 1.00 0.00 O ATOM 368 CB PHE A 19 3.048 -3.932 -7.525 1.00 0.00 C ATOM 369 CG PHE A 19 4.131 -2.860 -7.664 1.00 0.00 C ATOM 370 CD1 PHE A 19 3.787 -1.545 -7.696 1.00 0.00 C ATOM 371 CD2 PHE A 19 5.438 -3.224 -7.756 1.00 0.00 C ATOM 372 CE1 PHE A 19 4.793 -0.551 -7.826 1.00 0.00 C ATOM 373 CE2 PHE A 19 6.444 -2.230 -7.886 1.00 0.00 C ATOM 374 CZ PHE A 19 6.100 -0.914 -7.917 1.00 0.00 C ATOM 0 H PHE A 19 4.027 -3.380 -5.407 1.00 0.00 H new ATOM 0 HA PHE A 19 1.481 -2.923 -6.385 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.523 -4.912 -7.491 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.417 -3.914 -8.414 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.749 -1.256 -7.623 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.711 -4.269 -7.730 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.520 0.494 -7.853 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.482 -2.519 -7.960 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.865 -0.158 -8.014 1.00 0.00 H new ATOM 384 N ASN A 20 1.822 -5.906 -5.230 1.00 0.00 N ATOM 385 CA ASN A 20 1.133 -7.154 -4.951 1.00 0.00 C ATOM 386 C ASN A 20 -0.060 -6.879 -4.032 1.00 0.00 C ATOM 387 O ASN A 20 -1.193 -7.231 -4.357 1.00 0.00 O ATOM 388 CB ASN A 20 2.057 -8.146 -4.242 1.00 0.00 C ATOM 389 CG ASN A 20 1.657 -9.589 -4.556 1.00 0.00 C ATOM 390 OD1 ASN A 20 0.663 -9.857 -5.212 1.00 0.00 O ATOM 391 ND2 ASN A 20 2.483 -10.501 -4.052 1.00 0.00 N ATOM 0 H ASN A 20 2.690 -5.773 -4.711 1.00 0.00 H new ATOM 0 HA ASN A 20 0.807 -7.579 -5.900 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.088 -7.975 -4.553 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.017 -7.980 -3.165 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.302 -11.493 -4.205 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.297 -10.209 -3.512 1.00 0.00 H new ATOM 398 N ASP A 21 0.235 -6.253 -2.903 1.00 0.00 N ATOM 399 CA ASP A 21 -0.797 -5.927 -1.935 1.00 0.00 C ATOM 400 C ASP A 21 -1.942 -5.198 -2.643 1.00 0.00 C ATOM 401 O ASP A 21 -3.093 -5.280 -2.217 1.00 0.00 O ATOM 402 CB ASP A 21 -0.257 -5.005 -0.840 1.00 0.00 C ATOM 403 CG ASP A 21 0.102 -5.703 0.474 1.00 0.00 C ATOM 404 OD1 ASP A 21 0.388 -6.909 0.498 1.00 0.00 O ATOM 405 OD2 ASP A 21 0.080 -4.945 1.517 1.00 0.00 O ATOM 0 H ASP A 21 1.176 -5.962 -2.637 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.141 -6.858 -1.484 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.630 -4.497 -1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -1.001 -4.236 -0.634 1.00 0.00 H new ATOM 411 N ALA A 22 -1.586 -4.503 -3.713 1.00 0.00 N ATOM 412 CA ALA A 22 -2.568 -3.760 -4.484 1.00 0.00 C ATOM 413 C ALA A 22 -3.621 -4.728 -5.027 1.00 0.00 C ATOM 414 O ALA A 22 -4.715 -4.313 -5.406 1.00 0.00 O ATOM 415 CB ALA A 22 -1.863 -2.982 -5.597 1.00 0.00 C ATOM 0 H ALA A 22 -0.631 -4.439 -4.064 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.081 -3.033 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.600 -2.425 -6.175 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.146 -2.288 -5.158 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.339 -3.678 -6.252 1.00 0.00 H new ATOM 421 N ARG A 23 -3.254 -6.001 -5.048 1.00 0.00 N ATOM 422 CA ARG A 23 -4.153 -7.032 -5.539 1.00 0.00 C ATOM 423 C ARG A 23 -4.966 -7.621 -4.385 1.00 0.00 C ATOM 424 O ARG A 23 -4.949 -8.830 -4.161 1.00 0.00 O ATOM 425 CB ARG A 23 -3.378 -8.155 -6.232 1.00 0.00 C ATOM 426 CG ARG A 23 -2.392 -7.589 -7.256 1.00 0.00 C ATOM 427 CD ARG A 23 -3.119 -7.127 -8.520 1.00 0.00 C ATOM 428 NE ARG A 23 -3.038 -8.176 -9.562 1.00 0.00 N ATOM 429 CZ ARG A 23 -3.584 -8.064 -10.792 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.256 -6.947 -11.144 1.00 0.00 N ATOM 431 NH2 ARG A 23 -3.450 -9.063 -11.644 1.00 0.00 N ATOM 0 H ARG A 23 -2.346 -6.342 -4.733 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.824 -6.569 -6.262 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.839 -8.742 -5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.075 -8.831 -6.728 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.848 -6.752 -6.818 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.654 -8.349 -7.514 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.162 -6.910 -8.291 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.675 -6.202 -8.888 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.539 -9.037 -9.337 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.354 -6.180 -10.479 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.665 -6.870 -12.075 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.940 -9.903 -11.369 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.856 -8.995 -12.577 1.00 0.00 H new ATOM 444 N ASP A 24 -5.659 -6.738 -3.680 1.00 0.00 N ATOM 445 CA ASP A 24 -6.478 -7.154 -2.555 1.00 0.00 C ATOM 446 C ASP A 24 -7.775 -6.344 -2.546 1.00 0.00 C ATOM 447 O ASP A 24 -8.829 -6.849 -2.932 1.00 0.00 O ATOM 448 CB ASP A 24 -5.756 -6.906 -1.229 1.00 0.00 C ATOM 449 CG ASP A 24 -5.295 -8.169 -0.497 1.00 0.00 C ATOM 450 OD1 ASP A 24 -4.151 -8.252 -0.027 1.00 0.00 O ATOM 451 OD2 ASP A 24 -6.178 -9.106 -0.418 1.00 0.00 O ATOM 0 H ASP A 24 -5.670 -5.735 -3.867 1.00 0.00 H new ATOM 0 HA ASP A 24 -6.682 -8.219 -2.662 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.887 -6.276 -1.418 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.419 -6.345 -0.571 1.00 0.00 H new ATOM 457 N ILE A 25 -7.658 -5.102 -2.100 1.00 0.00 N ATOM 458 CA ILE A 25 -8.808 -4.218 -2.035 1.00 0.00 C ATOM 459 C ILE A 25 -8.394 -2.894 -1.392 1.00 0.00 C ATOM 460 O ILE A 25 -9.147 -2.317 -0.608 1.00 0.00 O ATOM 461 CB ILE A 25 -9.976 -4.908 -1.326 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.470 -5.909 -0.286 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.923 -5.559 -2.336 1.00 0.00 C ATOM 464 CD1 ILE A 25 -9.973 -5.548 1.113 1.00 0.00 C ATOM 0 H ILE A 25 -6.783 -4.687 -1.780 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.166 -3.986 -3.038 1.00 0.00 H new ATOM 0 HB ILE A 25 -10.548 -4.150 -0.792 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.805 -6.912 -0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.380 -5.925 -0.292 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.744 -6.042 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -11.322 -4.796 -3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.379 -6.303 -2.918 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.599 -6.276 1.833 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.616 -4.554 1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.063 -5.557 1.121 1.00 0.00 H new ATOM 476 N ILE A 26 -7.196 -2.451 -1.744 1.00 0.00 N ATOM 477 CA ILE A 26 -6.672 -1.205 -1.210 1.00 0.00 C ATOM 478 C ILE A 26 -6.175 -0.330 -2.363 1.00 0.00 C ATOM 479 O ILE A 26 -6.322 0.891 -2.327 1.00 0.00 O ATOM 480 CB ILE A 26 -5.608 -1.484 -0.147 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.918 -2.826 -0.401 1.00 0.00 C ATOM 482 CG2 ILE A 26 -6.204 -1.404 1.260 1.00 0.00 C ATOM 483 CD1 ILE A 26 -4.025 -2.757 -1.641 1.00 0.00 C ATOM 0 H ILE A 26 -6.573 -2.933 -2.392 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.459 -0.647 -0.702 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.844 -0.710 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.320 -3.102 0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.668 -3.606 -0.532 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.426 -1.606 1.997 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.611 -0.407 1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -7.000 -2.142 1.361 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.546 -3.724 -1.799 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.630 -2.505 -2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.261 -1.993 -1.497 1.00 0.00 H new ATOM 495 N GLN A 27 -5.598 -0.988 -3.357 1.00 0.00 N ATOM 496 CA GLN A 27 -5.078 -0.285 -4.517 1.00 0.00 C ATOM 497 C GLN A 27 -6.103 0.730 -5.026 1.00 0.00 C ATOM 498 O GLN A 27 -5.775 1.596 -5.836 1.00 0.00 O ATOM 499 CB GLN A 27 -4.685 -1.267 -5.623 1.00 0.00 C ATOM 500 CG GLN A 27 -3.783 -0.595 -6.659 1.00 0.00 C ATOM 501 CD GLN A 27 -4.130 -1.062 -8.075 1.00 0.00 C ATOM 502 OE1 GLN A 27 -3.073 -1.232 -8.862 1.00 0.00 O flip ATOM 503 NE2 GLN A 27 -5.281 -1.257 -8.427 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.479 -2.001 -3.383 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.179 0.254 -4.218 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.169 -2.123 -5.188 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.582 -1.649 -6.110 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.891 0.488 -6.593 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.740 -0.825 -6.442 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.047 -1.107 -7.771 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.477 -1.570 -9.378 1.00 0.00 H new ATOM 512 N ARG A 28 -7.323 0.590 -4.529 1.00 0.00 N ATOM 513 CA ARG A 28 -8.398 1.485 -4.922 1.00 0.00 C ATOM 514 C ARG A 28 -8.952 2.220 -3.701 1.00 0.00 C ATOM 515 O ARG A 28 -9.907 2.987 -3.812 1.00 0.00 O ATOM 516 CB ARG A 28 -9.533 0.717 -5.604 1.00 0.00 C ATOM 517 CG ARG A 28 -10.015 -0.440 -4.726 1.00 0.00 C ATOM 518 CD ARG A 28 -9.242 -1.724 -5.037 1.00 0.00 C ATOM 519 NE ARG A 28 -10.176 -2.784 -5.477 1.00 0.00 N ATOM 520 CZ ARG A 28 -10.565 -2.966 -6.757 1.00 0.00 C ATOM 521 NH1 ARG A 28 -10.104 -2.158 -7.734 1.00 0.00 N ATOM 522 NH2 ARG A 28 -11.404 -3.946 -7.037 1.00 0.00 N ATOM 0 H ARG A 28 -7.591 -0.130 -3.858 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.986 2.206 -5.628 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -10.363 1.393 -5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -9.191 0.332 -6.565 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.888 -0.181 -3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.080 -0.604 -4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.503 -1.534 -5.815 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.696 -2.053 -4.153 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.549 -3.417 -4.769 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.457 -1.403 -7.508 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.403 -2.302 -8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.748 -4.551 -6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.708 -4.098 -7.999 1.00 0.00 H new ATOM 535 N MET A 29 -8.328 1.960 -2.561 1.00 0.00 N ATOM 536 CA MET A 29 -8.747 2.588 -1.319 1.00 0.00 C ATOM 537 C MET A 29 -8.229 4.025 -1.229 1.00 0.00 C ATOM 538 O MET A 29 -8.837 4.868 -0.571 1.00 0.00 O ATOM 539 CB MET A 29 -8.215 1.779 -0.134 1.00 0.00 C ATOM 540 CG MET A 29 -6.691 1.877 -0.042 1.00 0.00 C ATOM 541 SD MET A 29 -6.219 2.599 1.521 1.00 0.00 S ATOM 542 CE MET A 29 -4.610 3.243 1.092 1.00 0.00 C ATOM 0 H MET A 29 -7.536 1.323 -2.471 1.00 0.00 H new ATOM 0 HA MET A 29 -9.836 2.612 -1.295 1.00 0.00 H new ATOM 0 HB2 MET A 29 -8.663 2.144 0.790 1.00 0.00 H new ATOM 0 HB3 MET A 29 -8.510 0.735 -0.240 1.00 0.00 H new ATOM 0 HG2 MET A 29 -6.248 0.886 -0.143 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.307 2.483 -0.863 1.00 0.00 H new ATOM 0 HE1 MET A 29 -4.215 3.822 1.927 1.00 0.00 H new ATOM 0 HE2 MET A 29 -3.934 2.417 0.872 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.697 3.884 0.215 1.00 0.00 H new ATOM 552 N HIS A 30 -7.110 4.260 -1.899 1.00 0.00 N ATOM 553 CA HIS A 30 -6.504 5.581 -1.904 1.00 0.00 C ATOM 554 C HIS A 30 -5.173 5.531 -2.656 1.00 0.00 C ATOM 555 O HIS A 30 -4.231 6.241 -2.304 1.00 0.00 O ATOM 556 CB HIS A 30 -6.361 6.117 -0.477 1.00 0.00 C ATOM 557 CG HIS A 30 -7.229 7.318 -0.184 1.00 0.00 C ATOM 558 ND1 HIS A 30 -8.581 7.355 -0.474 1.00 0.00 N ATOM 559 CD2 HIS A 30 -6.922 8.523 0.378 1.00 0.00 C ATOM 560 CE1 HIS A 30 -9.058 8.534 -0.100 1.00 0.00 C ATOM 561 NE2 HIS A 30 -8.028 9.255 0.427 1.00 0.00 N ATOM 0 H HIS A 30 -6.607 3.558 -2.442 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.152 6.282 -2.430 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.609 5.322 0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.319 6.383 -0.302 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -9.120 6.603 -0.903 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.946 8.829 0.724 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -10.082 8.865 -0.196 1.00 0.00 H new ATOM 569 N LEU A 31 -5.136 4.686 -3.675 1.00 0.00 N ATOM 570 CA LEU A 31 -3.935 4.535 -4.479 1.00 0.00 C ATOM 571 C LEU A 31 -4.154 5.193 -5.843 1.00 0.00 C ATOM 572 O LEU A 31 -5.141 5.900 -6.045 1.00 0.00 O ATOM 573 CB LEU A 31 -3.529 3.063 -4.564 1.00 0.00 C ATOM 574 CG LEU A 31 -2.444 2.610 -3.587 1.00 0.00 C ATOM 575 CD1 LEU A 31 -2.015 1.168 -3.872 1.00 0.00 C ATOM 576 CD2 LEU A 31 -1.255 3.573 -3.601 1.00 0.00 C ATOM 0 H LEU A 31 -5.919 4.098 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.095 5.046 -4.009 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.416 2.452 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.185 2.859 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.863 2.629 -2.581 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.242 0.871 -3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.875 0.506 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.622 1.099 -4.886 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.498 3.227 -2.897 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.828 3.610 -4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.590 4.569 -3.312 1.00 0.00 H new ATOM 588 N ARG A 32 -3.217 4.937 -6.744 1.00 0.00 N ATOM 589 CA ARG A 32 -3.295 5.495 -8.084 1.00 0.00 C ATOM 590 C ARG A 32 -1.923 5.450 -8.758 1.00 0.00 C ATOM 591 O ARG A 32 -1.179 6.429 -8.726 1.00 0.00 O ATOM 592 CB ARG A 32 -3.792 6.942 -8.050 1.00 0.00 C ATOM 593 CG ARG A 32 -5.240 7.036 -8.536 1.00 0.00 C ATOM 594 CD ARG A 32 -5.302 7.528 -9.983 1.00 0.00 C ATOM 595 NE ARG A 32 -4.931 8.959 -10.048 1.00 0.00 N ATOM 596 CZ ARG A 32 -4.989 9.705 -11.172 1.00 0.00 C ATOM 597 NH1 ARG A 32 -5.405 9.161 -12.335 1.00 0.00 N ATOM 598 NH2 ARG A 32 -4.635 10.975 -11.115 1.00 0.00 N ATOM 0 H ARG A 32 -2.400 4.351 -6.573 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.003 4.893 -8.653 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.719 7.331 -7.035 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.153 7.565 -8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.717 6.059 -8.460 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.800 7.715 -7.893 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.627 6.940 -10.605 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.307 7.386 -10.381 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.612 9.410 -9.191 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.679 8.179 -12.370 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.446 9.732 -13.179 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.324 11.378 -10.231 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.673 11.553 -11.955 1.00 0.00 H new ATOM 611 N GLN A 33 -1.629 4.304 -9.355 1.00 0.00 N ATOM 612 CA GLN A 33 -0.359 4.118 -10.036 1.00 0.00 C ATOM 613 C GLN A 33 -0.580 3.992 -11.545 1.00 0.00 C ATOM 614 O GLN A 33 -0.937 4.967 -12.206 1.00 0.00 O ATOM 615 CB GLN A 33 0.384 2.899 -9.487 1.00 0.00 C ATOM 616 CG GLN A 33 -0.572 1.723 -9.274 1.00 0.00 C ATOM 617 CD GLN A 33 -0.991 1.617 -7.808 1.00 0.00 C ATOM 618 OE1 GLN A 33 -1.091 2.788 -7.186 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -1.211 0.541 -7.274 1.00 0.00 N flip ATOM 0 H GLN A 33 -2.249 3.495 -9.381 1.00 0.00 H new ATOM 0 HA GLN A 33 0.262 4.994 -9.851 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.175 2.609 -10.179 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.865 3.157 -8.543 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.455 1.850 -9.900 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -0.090 0.797 -9.586 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.116 -0.323 -7.808 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.490 0.506 -6.294 1.00 0.00 H new ATOM 628 N TYR A 34 -0.358 2.786 -12.045 1.00 0.00 N ATOM 629 CA TYR A 34 -0.528 2.521 -13.463 1.00 0.00 C ATOM 630 C TYR A 34 -2.010 2.402 -13.825 1.00 0.00 C ATOM 631 O TYR A 34 -2.420 1.438 -14.469 1.00 0.00 O ATOM 632 CB TYR A 34 0.158 1.180 -13.727 1.00 0.00 C ATOM 633 CG TYR A 34 1.658 1.293 -14.010 1.00 0.00 C ATOM 634 CD1 TYR A 34 2.501 1.826 -13.057 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.166 0.863 -15.219 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.912 1.932 -13.323 1.00 0.00 C ATOM 637 CE2 TYR A 34 3.577 0.969 -15.485 1.00 0.00 C ATOM 638 CZ TYR A 34 4.380 1.499 -14.524 1.00 0.00 C ATOM 639 OH TYR A 34 5.714 1.599 -14.775 1.00 0.00 O ATOM 0 H TYR A 34 -0.062 1.981 -11.493 1.00 0.00 H new ATOM 0 HA TYR A 34 -0.105 3.331 -14.058 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.009 0.531 -12.864 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -0.326 0.697 -14.576 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.103 2.164 -12.112 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.505 0.447 -15.965 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.583 2.346 -12.585 1.00 0.00 H new ATOM 0 HE2 TYR A 34 3.988 0.635 -16.426 1.00 0.00 H new ATOM 0 HH TYR A 34 5.905 1.250 -15.671 1.00 0.00 H new ATOM 649 N GLU A 35 -2.773 3.397 -13.396 1.00 0.00 N ATOM 650 CA GLU A 35 -4.200 3.415 -13.666 1.00 0.00 C ATOM 651 C GLU A 35 -4.455 3.414 -15.175 1.00 0.00 C ATOM 652 O GLU A 35 -3.594 3.008 -15.953 1.00 0.00 O ATOM 653 CB GLU A 35 -4.870 4.618 -12.998 1.00 0.00 C ATOM 654 CG GLU A 35 -6.195 4.217 -12.347 1.00 0.00 C ATOM 655 CD GLU A 35 -6.913 5.437 -11.767 1.00 0.00 C ATOM 656 OE1 GLU A 35 -7.293 5.430 -10.587 1.00 0.00 O ATOM 657 OE2 GLU A 35 -7.070 6.419 -12.589 1.00 0.00 O ATOM 0 H GLU A 35 -2.429 4.196 -12.863 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.641 2.513 -13.242 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.203 5.038 -12.245 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -5.046 5.398 -13.739 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.834 3.731 -13.084 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.010 3.490 -11.557 1.00 0.00 H new ATOM 665 N LEU A 36 -5.642 3.876 -15.543 1.00 0.00 N ATOM 666 CA LEU A 36 -6.020 3.933 -16.945 1.00 0.00 C ATOM 667 C LEU A 36 -4.854 4.495 -17.760 1.00 0.00 C ATOM 668 O LEU A 36 -4.729 4.209 -18.950 1.00 0.00 O ATOM 669 CB LEU A 36 -7.323 4.716 -17.116 1.00 0.00 C ATOM 670 CG LEU A 36 -7.236 6.225 -16.881 1.00 0.00 C ATOM 671 CD1 LEU A 36 -6.787 6.533 -15.452 1.00 0.00 C ATOM 672 CD2 LEU A 36 -6.332 6.889 -17.922 1.00 0.00 C ATOM 0 H LEU A 36 -6.354 4.214 -14.895 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.223 2.932 -17.326 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.695 4.547 -18.126 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.064 4.304 -16.431 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.233 6.648 -17.002 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.734 7.613 -15.312 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.503 6.111 -14.747 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.804 6.095 -15.277 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.287 7.962 -17.733 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.330 6.466 -17.856 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.735 6.713 -18.919 1.00 0.00 H new ATOM 684 N LEU A 37 -4.030 5.285 -17.088 1.00 0.00 N ATOM 685 CA LEU A 37 -2.878 5.890 -17.736 1.00 0.00 C ATOM 686 C LEU A 37 -2.260 4.885 -18.711 1.00 0.00 C ATOM 687 O LEU A 37 -1.040 4.811 -18.841 1.00 0.00 O ATOM 688 CB LEU A 37 -1.893 6.419 -16.692 1.00 0.00 C ATOM 689 CG LEU A 37 -1.803 7.941 -16.566 1.00 0.00 C ATOM 690 CD1 LEU A 37 -1.074 8.344 -15.283 1.00 0.00 C ATOM 691 CD2 LEU A 37 -1.157 8.557 -17.809 1.00 0.00 C ATOM 0 H LEU A 37 -4.137 5.520 -16.101 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.182 6.757 -18.322 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.169 6.010 -15.720 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.901 6.035 -16.930 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.816 8.338 -16.499 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.024 9.431 -15.219 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.614 7.954 -14.420 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.064 7.935 -15.295 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.105 9.640 -17.693 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.151 8.157 -17.932 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.754 8.314 -18.688 1.00 0.00 H new TER 703 LEU A 37