USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 368 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 36 THR OG1 : rot 180:sc= 0.059 USER MOD Set 1.2: A 38 THR OG1 : rot -81:sc= -0.14 USER MOD Set 1.3: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0919 USER MOD Single : A 4 GLN : amide:sc= -0.0454 K(o=-0.045,f=-2.1) USER MOD Single : A 15 HIS : no HD1:sc= -0.269 K(o=-0.27,f=-1) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0516 USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= 0.341 (180deg=0.246) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= -8.33! (180deg=-11.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 142:sc= -1.34 (180deg=-4.36!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 165:sc= -0.0325 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -73:sc= 1.27 USER MOD Single : A 56 MET CE :methyl -107:sc= -8.15! (180deg=-15.5!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.153 13.219 4.682 1.00 0.00 N ATOM 2 CA MET A 1 4.365 12.494 4.217 1.00 0.00 C ATOM 3 C MET A 1 4.016 11.092 3.729 1.00 0.00 C ATOM 4 O MET A 1 2.842 10.747 3.587 1.00 0.00 O ATOM 5 CB MET A 1 5.360 12.416 5.377 1.00 0.00 C ATOM 6 CG MET A 1 6.679 13.115 5.095 1.00 0.00 C ATOM 7 SD MET A 1 7.142 14.276 6.394 1.00 0.00 S ATOM 8 CE MET A 1 8.624 13.499 7.030 1.00 0.00 C ATOM 0 H1 MET A 1 3.421 14.170 5.008 1.00 0.00 H new ATOM 0 H2 MET A 1 2.475 13.300 3.898 1.00 0.00 H new ATOM 0 H3 MET A 1 2.714 12.695 5.466 1.00 0.00 H new ATOM 0 HA MET A 1 4.805 13.033 3.378 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.906 12.858 6.264 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.555 11.369 5.607 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.465 12.368 4.984 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.608 13.647 4.146 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.030 14.101 7.843 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.382 12.503 7.402 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.364 13.419 6.233 1.00 0.00 H new ATOM 20 N THR A 2 5.042 10.289 3.471 1.00 0.00 N ATOM 21 CA THR A 2 4.843 8.924 2.995 1.00 0.00 C ATOM 22 C THR A 2 3.862 8.174 3.889 1.00 0.00 C ATOM 23 O THR A 2 4.225 7.697 4.963 1.00 0.00 O ATOM 24 CB THR A 2 6.179 8.179 2.946 1.00 0.00 C ATOM 25 OG1 THR A 2 7.136 8.813 3.777 1.00 0.00 O ATOM 26 CG2 THR A 2 6.763 8.090 1.554 1.00 0.00 C ATOM 0 H THR A 2 6.019 10.559 3.583 1.00 0.00 H new ATOM 0 HA THR A 2 4.425 8.973 1.989 1.00 0.00 H new ATOM 0 HB THR A 2 5.962 7.169 3.295 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.983 8.322 3.734 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.709 7.550 1.590 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.068 7.561 0.901 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.933 9.094 1.166 1.00 0.00 H new ATOM 31 N ARG A 3 2.616 8.076 3.438 1.00 0.00 N ATOM 32 CA ARG A 3 1.579 7.386 4.196 1.00 0.00 C ATOM 33 C ARG A 3 1.221 6.055 3.541 1.00 0.00 C ATOM 34 O ARG A 3 1.202 5.014 4.197 1.00 0.00 O ATOM 35 CB ARG A 3 0.331 8.263 4.306 1.00 0.00 C ATOM 36 CG ARG A 3 -0.395 8.124 5.634 1.00 0.00 C ATOM 37 CD ARG A 3 0.196 9.045 6.690 1.00 0.00 C ATOM 38 NE ARG A 3 -0.456 8.880 7.985 1.00 0.00 N ATOM 39 CZ ARG A 3 -0.315 7.802 8.749 1.00 0.00 C ATOM 40 NH1 ARG A 3 0.452 6.799 8.348 1.00 0.00 N ATOM 41 NH2 ARG A 3 -0.942 7.727 9.915 1.00 0.00 N ATOM 0 H ARG A 3 2.300 8.466 2.550 1.00 0.00 H new ATOM 0 HA ARG A 3 1.966 7.187 5.195 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.616 9.306 4.165 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.355 8.008 3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.452 8.355 5.498 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.336 7.091 5.976 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.262 8.842 6.792 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.098 10.080 6.364 1.00 0.00 H new ATOM 0 HE ARG A 3 -1.054 9.635 8.323 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.935 6.854 7.452 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.559 5.972 8.936 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -1.533 8.497 10.226 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.833 6.899 10.500 1.00 0.00 H new ATOM 55 N GLN A 4 0.936 6.100 2.243 1.00 0.00 N ATOM 56 CA GLN A 4 0.576 4.899 1.498 1.00 0.00 C ATOM 57 C GLN A 4 1.761 3.934 1.388 1.00 0.00 C ATOM 58 O GLN A 4 1.594 2.761 1.067 1.00 0.00 O ATOM 59 CB GLN A 4 0.057 5.278 0.105 1.00 0.00 C ATOM 60 CG GLN A 4 -1.455 5.169 -0.017 1.00 0.00 C ATOM 61 CD GLN A 4 -2.162 6.482 0.260 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.601 7.382 0.885 1.00 0.00 O ATOM 63 NE2 GLN A 4 -3.400 6.597 -0.203 1.00 0.00 N ATOM 0 H GLN A 4 0.947 6.954 1.686 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.217 4.387 2.043 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.362 6.299 -0.124 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.523 4.632 -0.638 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.711 4.828 -1.020 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.818 4.412 0.679 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.826 5.825 -0.716 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.925 7.457 -0.046 1.00 0.00 H new ATOM 70 N GLU A 5 2.956 4.423 1.674 1.00 0.00 N ATOM 71 CA GLU A 5 4.150 3.594 1.593 1.00 0.00 C ATOM 72 C GLU A 5 4.172 2.522 2.674 1.00 0.00 C ATOM 73 O GLU A 5 4.609 1.396 2.437 1.00 0.00 O ATOM 74 CB GLU A 5 5.386 4.469 1.730 1.00 0.00 C ATOM 75 CG GLU A 5 6.511 4.088 0.786 1.00 0.00 C ATOM 76 CD GLU A 5 7.882 4.278 1.406 1.00 0.00 C ATOM 77 OE1 GLU A 5 8.191 3.571 2.387 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.644 5.133 0.911 1.00 0.00 O ATOM 0 H GLU A 5 3.126 5.386 1.963 1.00 0.00 H new ATOM 0 HA GLU A 5 4.142 3.095 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.107 5.507 1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.749 4.411 2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.393 3.046 0.487 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.440 4.690 -0.120 1.00 0.00 H new ATOM 85 N GLU A 6 3.744 2.894 3.873 1.00 0.00 N ATOM 86 CA GLU A 6 3.766 1.972 5.008 1.00 0.00 C ATOM 87 C GLU A 6 3.019 0.684 4.687 1.00 0.00 C ATOM 88 O GLU A 6 3.582 -0.412 4.767 1.00 0.00 O ATOM 89 CB GLU A 6 3.156 2.637 6.242 1.00 0.00 C ATOM 90 CG GLU A 6 3.820 3.953 6.613 1.00 0.00 C ATOM 91 CD GLU A 6 4.742 3.825 7.809 1.00 0.00 C ATOM 92 OE1 GLU A 6 5.629 2.946 7.784 1.00 0.00 O ATOM 93 OE2 GLU A 6 4.578 4.604 8.772 1.00 0.00 O ATOM 0 H GLU A 6 3.379 3.822 4.088 1.00 0.00 H new ATOM 0 HA GLU A 6 4.806 1.719 5.215 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.095 2.812 6.063 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.228 1.952 7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.388 4.322 5.759 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.051 4.695 6.829 1.00 0.00 H new ATOM 100 N LEU A 7 1.767 0.812 4.276 1.00 0.00 N ATOM 101 CA LEU A 7 0.990 -0.357 3.909 1.00 0.00 C ATOM 102 C LEU A 7 1.482 -0.900 2.578 1.00 0.00 C ATOM 103 O LEU A 7 1.397 -2.098 2.318 1.00 0.00 O ATOM 104 CB LEU A 7 -0.510 -0.073 3.892 1.00 0.00 C ATOM 105 CG LEU A 7 -1.025 0.756 2.729 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.522 0.505 2.546 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.743 2.231 2.968 1.00 0.00 C ATOM 0 H LEU A 7 1.274 1.701 4.189 1.00 0.00 H new ATOM 0 HA LEU A 7 1.138 -1.121 4.672 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.039 -1.026 3.893 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.772 0.438 4.819 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.508 0.461 1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.891 1.100 1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.691 -0.552 2.341 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.052 0.788 3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.117 2.814 2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.241 2.553 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.332 2.385 3.066 1.00 0.00 H new ATOM 113 N ALA A 8 2.019 -0.016 1.739 1.00 0.00 N ATOM 114 CA ALA A 8 2.633 -0.447 0.493 1.00 0.00 C ATOM 115 C ALA A 8 3.716 -1.475 0.794 1.00 0.00 C ATOM 116 O ALA A 8 3.990 -2.374 0.000 1.00 0.00 O ATOM 117 CB ALA A 8 3.207 0.735 -0.254 1.00 0.00 C ATOM 0 H ALA A 8 2.040 0.991 1.900 1.00 0.00 H new ATOM 0 HA ALA A 8 1.875 -0.905 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.662 0.392 -1.183 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.411 1.444 -0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.963 1.222 0.362 1.00 0.00 H new ATOM 123 N ALA A 9 4.333 -1.338 1.961 1.00 0.00 N ATOM 124 CA ALA A 9 5.282 -2.329 2.420 1.00 0.00 C ATOM 125 C ALA A 9 4.500 -3.576 2.770 1.00 0.00 C ATOM 126 O ALA A 9 4.884 -4.696 2.425 1.00 0.00 O ATOM 127 CB ALA A 9 6.079 -1.809 3.606 1.00 0.00 C ATOM 0 H ALA A 9 4.191 -0.555 2.599 1.00 0.00 H new ATOM 0 HA ALA A 9 6.010 -2.556 1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.785 -2.572 3.932 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.624 -0.912 3.313 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.400 -1.570 4.424 1.00 0.00 H new ATOM 133 N ALA A 10 3.325 -3.350 3.344 1.00 0.00 N ATOM 134 CA ALA A 10 2.393 -4.426 3.613 1.00 0.00 C ATOM 135 C ALA A 10 2.031 -5.114 2.303 1.00 0.00 C ATOM 136 O ALA A 10 1.941 -6.340 2.241 1.00 0.00 O ATOM 137 CB ALA A 10 1.155 -3.888 4.305 1.00 0.00 C ATOM 0 H ALA A 10 2.999 -2.427 3.631 1.00 0.00 H new ATOM 0 HA ALA A 10 2.856 -5.155 4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.463 -4.707 4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.439 -3.420 5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.672 -3.150 3.664 1.00 0.00 H new ATOM 143 N ARG A 11 1.875 -4.318 1.235 1.00 0.00 N ATOM 144 CA ARG A 11 1.620 -4.867 -0.090 1.00 0.00 C ATOM 145 C ARG A 11 2.714 -5.884 -0.407 1.00 0.00 C ATOM 146 O ARG A 11 2.447 -6.967 -0.931 1.00 0.00 O ATOM 147 CB ARG A 11 1.574 -3.730 -1.136 1.00 0.00 C ATOM 148 CG ARG A 11 2.179 -4.058 -2.493 1.00 0.00 C ATOM 149 CD ARG A 11 1.662 -5.371 -3.055 1.00 0.00 C ATOM 150 NE ARG A 11 2.756 -6.218 -3.520 1.00 0.00 N ATOM 151 CZ ARG A 11 3.349 -6.074 -4.702 1.00 0.00 C ATOM 152 NH1 ARG A 11 2.940 -5.130 -5.540 1.00 0.00 N ATOM 153 NH2 ARG A 11 4.345 -6.876 -5.051 1.00 0.00 N ATOM 0 H ARG A 11 1.922 -3.300 1.270 1.00 0.00 H new ATOM 0 HA ARG A 11 0.653 -5.368 -0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.534 -3.438 -1.283 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.093 -2.863 -0.727 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.954 -3.253 -3.192 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.264 -4.107 -2.402 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.092 -5.897 -2.289 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.978 -5.171 -3.880 1.00 0.00 H new ATOM 0 HE ARG A 11 3.084 -6.962 -2.904 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.170 -4.514 -5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.395 -5.020 -6.446 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.659 -7.607 -4.412 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.797 -6.763 -5.958 1.00 0.00 H new ATOM 167 N ALA A 12 3.940 -5.535 -0.034 1.00 0.00 N ATOM 168 CA ALA A 12 5.076 -6.420 -0.224 1.00 0.00 C ATOM 169 C ALA A 12 4.772 -7.778 0.391 1.00 0.00 C ATOM 170 O ALA A 12 4.942 -8.819 -0.246 1.00 0.00 O ATOM 171 CB ALA A 12 6.319 -5.811 0.402 1.00 0.00 C ATOM 0 H ALA A 12 4.170 -4.642 0.403 1.00 0.00 H new ATOM 0 HA ALA A 12 5.260 -6.552 -1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.166 -6.481 0.255 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.530 -4.851 -0.068 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.154 -5.664 1.469 1.00 0.00 H new ATOM 177 N ALA A 13 4.259 -7.749 1.615 1.00 0.00 N ATOM 178 CA ALA A 13 3.847 -8.968 2.288 1.00 0.00 C ATOM 179 C ALA A 13 2.698 -9.601 1.536 1.00 0.00 C ATOM 180 O ALA A 13 2.740 -10.776 1.203 1.00 0.00 O ATOM 181 CB ALA A 13 3.426 -8.691 3.722 1.00 0.00 C ATOM 0 H ALA A 13 4.120 -6.897 2.158 1.00 0.00 H new ATOM 0 HA ALA A 13 4.698 -9.649 2.308 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.123 -9.623 4.199 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.263 -8.258 4.270 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.589 -7.992 3.727 1.00 0.00 H new ATOM 187 N LEU A 14 1.687 -8.791 1.241 1.00 0.00 N ATOM 188 CA LEU A 14 0.506 -9.266 0.540 1.00 0.00 C ATOM 189 C LEU A 14 0.877 -10.032 -0.718 1.00 0.00 C ATOM 190 O LEU A 14 0.443 -11.167 -0.914 1.00 0.00 O ATOM 191 CB LEU A 14 -0.403 -8.101 0.192 1.00 0.00 C ATOM 192 CG LEU A 14 -1.544 -7.850 1.171 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.238 -9.153 1.553 1.00 0.00 C ATOM 194 CD2 LEU A 14 -1.050 -7.114 2.410 1.00 0.00 C ATOM 0 H LEU A 14 1.665 -7.799 1.479 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.024 -9.948 1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.202 -7.197 0.125 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.827 -8.275 -0.797 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.276 -7.215 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.047 -8.943 2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.645 -9.625 0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.519 -9.824 2.022 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.884 -6.948 3.091 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.288 -7.712 2.909 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.624 -6.154 2.117 1.00 0.00 H new ATOM 200 N HIS A 15 1.724 -9.445 -1.554 1.00 0.00 N ATOM 201 CA HIS A 15 2.179 -10.144 -2.746 1.00 0.00 C ATOM 202 C HIS A 15 2.775 -11.475 -2.313 1.00 0.00 C ATOM 203 O HIS A 15 2.606 -12.500 -2.971 1.00 0.00 O ATOM 204 CB HIS A 15 3.213 -9.308 -3.503 1.00 0.00 C ATOM 205 CG HIS A 15 3.948 -10.066 -4.567 1.00 0.00 C ATOM 206 ND1 HIS A 15 5.035 -10.873 -4.304 1.00 0.00 N ATOM 207 CD2 HIS A 15 3.744 -10.137 -5.905 1.00 0.00 C ATOM 208 CE1 HIS A 15 5.469 -11.407 -5.432 1.00 0.00 C ATOM 209 NE2 HIS A 15 4.703 -10.977 -6.416 1.00 0.00 N ATOM 0 H HIS A 15 2.103 -8.506 -1.432 1.00 0.00 H new ATOM 0 HA HIS A 15 1.341 -10.313 -3.422 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.711 -8.455 -3.960 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.935 -8.909 -2.790 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.972 -9.629 -6.464 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.308 -12.080 -5.531 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.806 -11.228 -7.399 1.00 0.00 H new ATOM 218 N ASP A 16 3.402 -11.446 -1.143 1.00 0.00 N ATOM 219 CA ASP A 16 3.941 -12.641 -0.533 1.00 0.00 C ATOM 220 C ASP A 16 2.811 -13.524 0.027 1.00 0.00 C ATOM 221 O ASP A 16 2.895 -14.742 -0.029 1.00 0.00 O ATOM 222 CB ASP A 16 4.950 -12.263 0.558 1.00 0.00 C ATOM 223 CG ASP A 16 6.194 -13.128 0.517 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.599 -13.535 -0.592 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.765 -13.397 1.595 1.00 0.00 O ATOM 0 H ASP A 16 3.547 -10.596 -0.598 1.00 0.00 H new ATOM 0 HA ASP A 16 4.463 -13.222 -1.293 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.234 -11.217 0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.477 -12.357 1.535 1.00 0.00 H new ATOM 230 N LEU A 17 1.732 -12.910 0.528 1.00 0.00 N ATOM 231 CA LEU A 17 0.609 -13.672 1.082 1.00 0.00 C ATOM 232 C LEU A 17 0.170 -14.736 0.089 1.00 0.00 C ATOM 233 O LEU A 17 -0.189 -15.852 0.463 1.00 0.00 O ATOM 234 CB LEU A 17 -0.567 -12.747 1.403 1.00 0.00 C ATOM 235 CG LEU A 17 -0.815 -12.505 2.887 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.049 -11.291 3.374 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.296 -12.325 3.159 1.00 0.00 C ATOM 0 H LEU A 17 1.614 -11.897 0.561 1.00 0.00 H new ATOM 0 HA LEU A 17 0.936 -14.149 2.006 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.396 -11.786 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.471 -13.169 0.964 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.460 -13.380 3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.243 -11.140 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.018 -11.448 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.371 -10.411 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.452 -12.153 4.224 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.668 -11.470 2.595 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.834 -13.223 2.853 1.00 0.00 H new ATOM 243 N MET A 18 0.244 -14.381 -1.183 1.00 0.00 N ATOM 244 CA MET A 18 -0.120 -15.295 -2.260 1.00 0.00 C ATOM 245 C MET A 18 0.778 -16.534 -2.268 1.00 0.00 C ATOM 246 O MET A 18 0.451 -17.539 -2.902 1.00 0.00 O ATOM 247 CB MET A 18 -0.024 -14.579 -3.607 1.00 0.00 C ATOM 248 CG MET A 18 -1.338 -14.547 -4.371 1.00 0.00 C ATOM 249 SD MET A 18 -1.630 -16.054 -5.316 1.00 0.00 S ATOM 250 CE MET A 18 -3.101 -16.681 -4.510 1.00 0.00 C ATOM 0 H MET A 18 0.554 -13.462 -1.499 1.00 0.00 H new ATOM 0 HA MET A 18 -1.146 -15.621 -2.091 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.317 -13.557 -3.443 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.731 -15.072 -4.219 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.158 -14.399 -3.669 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.339 -13.693 -5.048 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.406 -17.614 -4.984 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.889 -16.862 -3.456 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.904 -15.949 -4.598 1.00 0.00 H new ATOM 260 N THR A 19 1.912 -16.457 -1.574 1.00 0.00 N ATOM 261 CA THR A 19 2.860 -17.568 -1.530 1.00 0.00 C ATOM 262 C THR A 19 3.678 -17.546 -0.236 1.00 0.00 C ATOM 263 O THR A 19 3.528 -18.419 0.618 1.00 0.00 O ATOM 264 CB THR A 19 3.793 -17.527 -2.756 1.00 0.00 C ATOM 265 OG1 THR A 19 5.082 -18.020 -2.432 1.00 0.00 O ATOM 266 CG2 THR A 19 3.969 -16.141 -3.348 1.00 0.00 C ATOM 0 H THR A 19 2.196 -15.639 -1.036 1.00 0.00 H new ATOM 0 HA THR A 19 2.291 -18.497 -1.553 1.00 0.00 H new ATOM 0 HB THR A 19 3.302 -18.157 -3.497 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.655 -17.985 -3.226 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.639 -16.194 -4.206 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.000 -15.756 -3.667 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.394 -15.476 -2.597 1.00 0.00 H new ATOM 271 N GLY A 20 4.562 -16.559 -0.111 1.00 0.00 N ATOM 272 CA GLY A 20 5.378 -16.436 1.087 1.00 0.00 C ATOM 273 C GLY A 20 4.548 -16.155 2.326 1.00 0.00 C ATOM 274 O GLY A 20 4.349 -17.041 3.157 1.00 0.00 O ATOM 0 H GLY A 20 4.728 -15.842 -0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.945 -17.356 1.233 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.103 -15.634 0.949 1.00 0.00 H new ATOM 278 N LYS A 21 4.066 -14.919 2.448 1.00 0.00 N ATOM 279 CA LYS A 21 3.241 -14.523 3.582 1.00 0.00 C ATOM 280 C LYS A 21 2.075 -15.482 3.767 1.00 0.00 C ATOM 281 O LYS A 21 2.001 -16.539 3.141 1.00 0.00 O ATOM 282 CB LYS A 21 2.687 -13.101 3.396 1.00 0.00 C ATOM 283 CG LYS A 21 3.210 -12.103 4.411 1.00 0.00 C ATOM 284 CD LYS A 21 2.127 -11.647 5.367 1.00 0.00 C ATOM 285 CE LYS A 21 2.693 -11.329 6.741 1.00 0.00 C ATOM 286 NZ LYS A 21 2.556 -12.478 7.679 1.00 0.00 N ATOM 0 H LYS A 21 4.235 -14.174 1.772 1.00 0.00 H new ATOM 0 HA LYS A 21 3.878 -14.549 4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.938 -12.752 2.394 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.599 -13.134 3.459 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.026 -12.554 4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.622 -11.238 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.632 -10.764 4.963 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.368 -12.424 5.456 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.745 -11.061 6.647 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.179 -10.461 7.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.166 -12.325 8.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.566 -12.558 7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.840 -13.355 7.197 1.00 0.00 H new ATOM 300 N ARG A 22 1.141 -15.058 4.591 1.00 0.00 N ATOM 301 CA ARG A 22 -0.060 -15.813 4.868 1.00 0.00 C ATOM 302 C ARG A 22 -1.175 -14.873 5.274 1.00 0.00 C ATOM 303 O ARG A 22 -2.310 -15.012 4.822 1.00 0.00 O ATOM 304 CB ARG A 22 0.188 -16.813 5.980 1.00 0.00 C ATOM 305 CG ARG A 22 -1.058 -17.585 6.367 1.00 0.00 C ATOM 306 CD ARG A 22 -0.712 -18.949 6.933 1.00 0.00 C ATOM 307 NE ARG A 22 -0.157 -18.861 8.280 1.00 0.00 N ATOM 308 CZ ARG A 22 0.254 -19.916 8.977 1.00 0.00 C ATOM 309 NH1 ARG A 22 0.171 -21.132 8.457 1.00 0.00 N ATOM 310 NH2 ARG A 22 0.748 -19.755 10.198 1.00 0.00 N ATOM 0 H ARG A 22 1.195 -14.171 5.092 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.347 -16.352 3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.961 -17.514 5.666 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.571 -16.288 6.855 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.625 -17.017 7.104 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.700 -17.704 5.494 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.607 -19.571 6.950 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.006 -19.441 6.277 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.080 -17.939 8.710 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.209 -21.261 7.519 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.487 -21.939 8.994 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.813 -18.821 10.603 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.063 -20.565 10.732 1.00 0.00 H new ATOM 324 N VAL A 23 -0.839 -13.912 6.129 1.00 0.00 N ATOM 325 CA VAL A 23 -1.812 -12.940 6.584 1.00 0.00 C ATOM 326 C VAL A 23 -1.162 -11.595 6.871 1.00 0.00 C ATOM 327 O VAL A 23 -0.192 -11.501 7.623 1.00 0.00 O ATOM 328 CB VAL A 23 -2.567 -13.429 7.839 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.520 -12.360 8.360 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.318 -14.713 7.543 1.00 0.00 C ATOM 0 H VAL A 23 0.097 -13.790 6.516 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.531 -12.818 5.774 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.830 -13.629 8.617 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.037 -12.733 9.244 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.955 -11.465 8.621 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.250 -12.116 7.588 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.844 -15.042 8.439 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.038 -14.537 6.744 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.613 -15.484 7.233 1.00 0.00 H new ATOM 334 N ALA A 24 -1.728 -10.557 6.277 1.00 0.00 N ATOM 335 CA ALA A 24 -1.239 -9.204 6.460 1.00 0.00 C ATOM 336 C ALA A 24 -2.321 -8.318 7.041 1.00 0.00 C ATOM 337 O ALA A 24 -3.507 -8.522 6.780 1.00 0.00 O ATOM 338 CB ALA A 24 -0.783 -8.634 5.131 1.00 0.00 C ATOM 0 H ALA A 24 -2.535 -10.630 5.658 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.398 -9.235 7.153 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.417 -7.618 5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.017 -9.253 4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.621 -8.621 4.434 1.00 0.00 H new ATOM 344 N THR A 25 -1.918 -7.314 7.799 1.00 0.00 N ATOM 345 CA THR A 25 -2.872 -6.364 8.334 1.00 0.00 C ATOM 346 C THR A 25 -2.179 -5.107 8.837 1.00 0.00 C ATOM 347 O THR A 25 -1.311 -5.168 9.706 1.00 0.00 O ATOM 348 CB THR A 25 -3.721 -6.989 9.438 1.00 0.00 C ATOM 349 OG1 THR A 25 -4.223 -5.994 10.313 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.977 -7.996 10.268 1.00 0.00 C ATOM 0 H THR A 25 -0.947 -7.138 8.055 1.00 0.00 H new ATOM 0 HA THR A 25 -3.537 -6.080 7.518 1.00 0.00 H new ATOM 0 HB THR A 25 -4.531 -7.502 8.919 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.765 -6.416 11.012 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.641 -8.399 11.033 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.626 -8.806 9.629 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.124 -7.515 10.746 1.00 0.00 H new ATOM 355 N VAL A 26 -2.559 -3.970 8.267 1.00 0.00 N ATOM 356 CA VAL A 26 -1.956 -2.699 8.636 1.00 0.00 C ATOM 357 C VAL A 26 -3.011 -1.642 8.937 1.00 0.00 C ATOM 358 O VAL A 26 -4.193 -1.822 8.642 1.00 0.00 O ATOM 359 CB VAL A 26 -1.033 -2.175 7.520 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.335 -2.834 7.604 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.665 -2.409 6.155 1.00 0.00 C ATOM 0 H VAL A 26 -3.281 -3.904 7.549 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.370 -2.884 9.537 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.900 -1.102 7.655 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.973 -2.451 6.807 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.788 -2.611 8.570 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.226 -3.913 7.495 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.000 -2.033 5.377 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.829 -3.477 6.008 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.619 -1.885 6.101 1.00 0.00 H new ATOM 365 N GLN A 27 -2.565 -0.530 9.511 1.00 0.00 N ATOM 366 CA GLN A 27 -3.453 0.580 9.836 1.00 0.00 C ATOM 367 C GLN A 27 -2.929 1.878 9.228 1.00 0.00 C ATOM 368 O GLN A 27 -1.812 2.303 9.519 1.00 0.00 O ATOM 369 CB GLN A 27 -3.586 0.730 11.353 1.00 0.00 C ATOM 370 CG GLN A 27 -4.873 0.147 11.912 1.00 0.00 C ATOM 371 CD GLN A 27 -6.035 1.118 11.837 1.00 0.00 C ATOM 372 OE1 GLN A 27 -6.699 1.231 10.807 1.00 0.00 O ATOM 373 NE2 GLN A 27 -6.287 1.827 12.931 1.00 0.00 N ATOM 0 H GLN A 27 -1.589 -0.373 9.762 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.436 0.367 9.416 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.738 0.243 11.834 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.534 1.788 11.611 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.126 -0.759 11.362 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.714 -0.144 12.950 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.711 1.702 13.764 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.056 2.497 12.939 1.00 0.00 H new ATOM 380 N LYS A 28 -3.737 2.495 8.372 1.00 0.00 N ATOM 381 CA LYS A 28 -3.338 3.729 7.706 1.00 0.00 C ATOM 382 C LYS A 28 -3.951 4.948 8.388 1.00 0.00 C ATOM 383 O LYS A 28 -3.315 5.589 9.224 1.00 0.00 O ATOM 384 CB LYS A 28 -3.749 3.688 6.234 1.00 0.00 C ATOM 385 CG LYS A 28 -2.886 2.768 5.397 1.00 0.00 C ATOM 386 CD LYS A 28 -3.358 1.349 5.540 1.00 0.00 C ATOM 387 CE LYS A 28 -4.725 1.180 4.908 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.640 0.442 5.804 1.00 0.00 N ATOM 0 H LYS A 28 -4.669 2.162 8.124 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.253 3.814 7.774 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.788 3.365 6.163 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.700 4.696 5.822 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.927 3.070 4.350 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.845 2.847 5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.646 0.673 5.067 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.402 1.078 6.595 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.147 2.159 4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.628 0.646 3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.379 -0.023 5.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.104 -0.276 6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.082 1.105 6.472 1.00 0.00 H new ATOM 402 N ASP A 29 -5.189 5.265 8.024 1.00 0.00 N ATOM 403 CA ASP A 29 -5.885 6.410 8.598 1.00 0.00 C ATOM 404 C ASP A 29 -7.286 6.542 8.013 1.00 0.00 C ATOM 405 O ASP A 29 -8.247 6.822 8.730 1.00 0.00 O ATOM 406 CB ASP A 29 -5.091 7.693 8.342 1.00 0.00 C ATOM 407 CG ASP A 29 -4.996 8.028 6.867 1.00 0.00 C ATOM 408 OD1 ASP A 29 -4.947 7.087 6.046 1.00 0.00 O ATOM 409 OD2 ASP A 29 -4.972 9.230 6.531 1.00 0.00 O ATOM 0 H ASP A 29 -5.731 4.745 7.334 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.973 6.251 9.673 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.563 8.521 8.870 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.087 7.584 8.753 1.00 0.00 H new ATOM 414 N GLY A 30 -7.395 6.339 6.703 1.00 0.00 N ATOM 415 CA GLY A 30 -8.682 6.440 6.042 1.00 0.00 C ATOM 416 C GLY A 30 -9.273 5.083 5.716 1.00 0.00 C ATOM 417 O GLY A 30 -10.491 4.943 5.596 1.00 0.00 O ATOM 0 H GLY A 30 -6.615 6.107 6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.373 6.990 6.681 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.571 7.015 5.123 1.00 0.00 H new ATOM 421 N ARG A 31 -8.413 4.080 5.573 1.00 0.00 N ATOM 422 CA ARG A 31 -8.866 2.730 5.258 1.00 0.00 C ATOM 423 C ARG A 31 -8.186 1.697 6.147 1.00 0.00 C ATOM 424 O ARG A 31 -7.263 2.013 6.899 1.00 0.00 O ATOM 425 CB ARG A 31 -8.609 2.396 3.784 1.00 0.00 C ATOM 426 CG ARG A 31 -9.475 1.260 3.247 1.00 0.00 C ATOM 427 CD ARG A 31 -10.927 1.399 3.680 1.00 0.00 C ATOM 428 NE ARG A 31 -11.840 0.723 2.762 1.00 0.00 N ATOM 429 CZ ARG A 31 -13.130 0.531 3.016 1.00 0.00 C ATOM 430 NH1 ARG A 31 -13.656 0.962 4.153 1.00 0.00 N ATOM 431 NH2 ARG A 31 -13.896 -0.093 2.130 1.00 0.00 N ATOM 0 H ARG A 31 -7.402 4.176 5.670 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.939 2.696 5.446 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.785 3.289 3.183 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.559 2.130 3.660 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.421 1.246 2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.081 0.306 3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.048 0.985 4.681 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.188 2.456 3.738 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.467 0.379 1.877 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.070 1.443 4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.647 0.813 4.345 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.495 -0.426 1.253 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.886 -0.240 2.326 1.00 0.00 H new ATOM 445 N ARG A 32 -8.676 0.467 6.066 1.00 0.00 N ATOM 446 CA ARG A 32 -8.171 -0.637 6.866 1.00 0.00 C ATOM 447 C ARG A 32 -7.724 -1.794 5.976 1.00 0.00 C ATOM 448 O ARG A 32 -8.475 -2.233 5.105 1.00 0.00 O ATOM 449 CB ARG A 32 -9.290 -1.118 7.778 1.00 0.00 C ATOM 450 CG ARG A 32 -10.544 -1.489 7.006 1.00 0.00 C ATOM 451 CD ARG A 32 -10.980 -2.917 7.288 1.00 0.00 C ATOM 452 NE ARG A 32 -12.425 -3.083 7.159 1.00 0.00 N ATOM 453 CZ ARG A 32 -13.099 -4.109 7.666 1.00 0.00 C ATOM 454 NH1 ARG A 32 -12.460 -5.058 8.336 1.00 0.00 N ATOM 455 NH2 ARG A 32 -14.412 -4.188 7.504 1.00 0.00 N ATOM 0 H ARG A 32 -9.438 0.208 5.440 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.313 -0.295 7.446 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.946 -1.983 8.346 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.528 -0.337 8.500 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -11.350 -0.804 7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.362 -1.369 5.938 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.474 -3.593 6.599 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.671 -3.198 8.295 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.947 -2.370 6.650 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.450 -5.001 8.463 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.979 -5.845 8.725 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.907 -3.460 6.989 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.927 -4.977 7.894 1.00 0.00 H new ATOM 469 N VAL A 33 -6.492 -2.261 6.159 1.00 0.00 N ATOM 470 CA VAL A 33 -6.018 -3.406 5.396 1.00 0.00 C ATOM 471 C VAL A 33 -5.691 -4.567 6.311 1.00 0.00 C ATOM 472 O VAL A 33 -4.642 -4.567 6.936 1.00 0.00 O ATOM 473 CB VAL A 33 -4.756 -3.114 4.556 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.710 -4.031 3.339 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.690 -1.660 4.136 1.00 0.00 C ATOM 0 H VAL A 33 -5.817 -1.871 6.817 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.837 -3.648 4.719 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.884 -3.312 5.179 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.816 -3.815 2.755 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.687 -5.070 3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.594 -3.864 2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.789 -1.492 3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.567 -1.414 3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.667 -1.026 5.022 1.00 0.00 H new ATOM 479 N GLU A 34 -6.598 -5.529 6.408 1.00 0.00 N ATOM 480 CA GLU A 34 -6.336 -6.765 7.141 1.00 0.00 C ATOM 481 C GLU A 34 -6.769 -7.937 6.274 1.00 0.00 C ATOM 482 O GLU A 34 -7.960 -8.121 6.025 1.00 0.00 O ATOM 483 CB GLU A 34 -7.048 -6.787 8.496 1.00 0.00 C ATOM 484 CG GLU A 34 -7.250 -5.406 9.092 1.00 0.00 C ATOM 485 CD GLU A 34 -8.558 -4.770 8.666 1.00 0.00 C ATOM 486 OE1 GLU A 34 -8.667 -4.372 7.487 1.00 0.00 O ATOM 487 OE2 GLU A 34 -9.472 -4.668 9.511 1.00 0.00 O ATOM 0 H GLU A 34 -7.526 -5.479 5.987 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.270 -6.835 7.355 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.018 -7.271 8.381 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.470 -7.394 9.192 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.222 -5.477 10.179 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.423 -4.762 8.793 1.00 0.00 H new ATOM 494 N PHE A 35 -5.809 -8.688 5.755 1.00 0.00 N ATOM 495 CA PHE A 35 -6.126 -9.740 4.802 1.00 0.00 C ATOM 496 C PHE A 35 -5.305 -11.000 5.010 1.00 0.00 C ATOM 497 O PHE A 35 -4.251 -10.981 5.644 1.00 0.00 O ATOM 498 CB PHE A 35 -5.895 -9.212 3.394 1.00 0.00 C ATOM 499 CG PHE A 35 -7.076 -8.443 2.875 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.401 -7.200 3.404 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.895 -8.989 1.906 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.507 -6.507 2.948 1.00 0.00 C ATOM 503 CE2 PHE A 35 -8.998 -8.297 1.440 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.303 -7.053 1.960 1.00 0.00 C ATOM 0 H PHE A 35 -4.817 -8.591 5.974 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.169 -10.016 4.955 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.015 -8.569 3.389 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.685 -10.046 2.725 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.783 -6.771 4.179 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.671 -9.968 1.508 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.748 -5.540 3.364 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.621 -8.728 0.670 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.162 -6.509 1.595 1.00 0.00 H new ATOM 514 N THR A 36 -5.796 -12.092 4.435 1.00 0.00 N ATOM 515 CA THR A 36 -5.108 -13.369 4.494 1.00 0.00 C ATOM 516 C THR A 36 -4.877 -13.905 3.089 1.00 0.00 C ATOM 517 O THR A 36 -4.937 -13.156 2.118 1.00 0.00 O ATOM 518 CB THR A 36 -5.900 -14.373 5.328 1.00 0.00 C ATOM 519 OG1 THR A 36 -6.962 -14.929 4.573 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.488 -13.769 6.581 1.00 0.00 C ATOM 0 H THR A 36 -6.676 -12.114 3.919 1.00 0.00 H new ATOM 0 HA THR A 36 -4.141 -13.219 4.974 1.00 0.00 H new ATOM 0 HB THR A 36 -5.183 -15.142 5.616 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.455 -15.571 5.126 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.039 -14.533 7.130 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.686 -13.379 7.208 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.164 -12.958 6.311 1.00 0.00 H new ATOM 525 N ALA A 37 -4.605 -15.197 2.985 1.00 0.00 N ATOM 526 CA ALA A 37 -4.327 -15.808 1.692 1.00 0.00 C ATOM 527 C ALA A 37 -5.602 -16.301 1.010 1.00 0.00 C ATOM 528 O ALA A 37 -5.619 -17.383 0.420 1.00 0.00 O ATOM 529 CB ALA A 37 -3.342 -16.952 1.864 1.00 0.00 C ATOM 0 H ALA A 37 -4.571 -15.841 3.775 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.889 -15.046 1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.138 -17.405 0.894 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.413 -16.572 2.290 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.767 -17.701 2.532 1.00 0.00 H new ATOM 535 N THR A 38 -6.660 -15.500 1.076 1.00 0.00 N ATOM 536 CA THR A 38 -7.926 -15.850 0.444 1.00 0.00 C ATOM 537 C THR A 38 -8.435 -14.689 -0.401 1.00 0.00 C ATOM 538 O THR A 38 -8.721 -14.846 -1.587 1.00 0.00 O ATOM 539 CB THR A 38 -8.963 -16.226 1.504 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.260 -15.115 2.332 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.517 -17.362 2.398 1.00 0.00 C ATOM 0 H THR A 38 -6.665 -14.603 1.562 1.00 0.00 H new ATOM 0 HA THR A 38 -7.763 -16.710 -0.206 1.00 0.00 H new ATOM 0 HB THR A 38 -9.843 -16.548 0.948 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.566 -15.024 3.018 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.297 -17.579 3.127 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.329 -18.249 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.603 -17.078 2.919 1.00 0.00 H new ATOM 546 N SER A 39 -8.521 -13.517 0.220 1.00 0.00 N ATOM 547 CA SER A 39 -8.959 -12.311 -0.470 1.00 0.00 C ATOM 548 C SER A 39 -7.765 -11.461 -0.905 1.00 0.00 C ATOM 549 O SER A 39 -7.923 -10.502 -1.660 1.00 0.00 O ATOM 550 CB SER A 39 -9.866 -11.486 0.443 1.00 0.00 C ATOM 551 OG SER A 39 -10.355 -12.269 1.520 1.00 0.00 O ATOM 0 H SER A 39 -8.292 -13.378 1.204 1.00 0.00 H new ATOM 0 HA SER A 39 -9.511 -12.614 -1.359 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.314 -10.631 0.833 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.703 -11.090 -0.132 1.00 0.00 H new ATOM 0 HG SER A 39 -10.931 -11.718 2.090 1.00 0.00 H new ATOM 557 N VAL A 40 -6.572 -11.814 -0.425 1.00 0.00 N ATOM 558 CA VAL A 40 -5.366 -11.061 -0.748 1.00 0.00 C ATOM 559 C VAL A 40 -5.275 -10.759 -2.244 1.00 0.00 C ATOM 560 O VAL A 40 -4.624 -9.800 -2.638 1.00 0.00 O ATOM 561 CB VAL A 40 -4.087 -11.794 -0.265 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.169 -13.276 -0.577 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.823 -11.188 -0.867 1.00 0.00 C ATOM 0 H VAL A 40 -6.418 -12.615 0.187 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.434 -10.113 -0.214 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.028 -11.667 0.816 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.262 -13.772 -0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -5.034 -13.707 -0.072 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.270 -13.416 -1.653 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.950 -11.730 -0.503 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.867 -11.259 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.747 -10.141 -0.575 1.00 0.00 H new ATOM 567 N SER A 41 -5.891 -11.590 -3.077 1.00 0.00 N ATOM 568 CA SER A 41 -5.873 -11.346 -4.515 1.00 0.00 C ATOM 569 C SER A 41 -6.635 -10.063 -4.825 1.00 0.00 C ATOM 570 O SER A 41 -6.091 -9.115 -5.403 1.00 0.00 O ATOM 571 CB SER A 41 -6.493 -12.524 -5.268 1.00 0.00 C ATOM 572 OG SER A 41 -6.548 -12.268 -6.661 1.00 0.00 O ATOM 0 H SER A 41 -6.401 -12.425 -2.789 1.00 0.00 H new ATOM 0 HA SER A 41 -4.839 -11.238 -4.842 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.908 -13.425 -5.084 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.498 -12.713 -4.890 1.00 0.00 H new ATOM 0 HG SER A 41 -6.947 -13.037 -7.119 1.00 0.00 H new ATOM 578 N ASP A 42 -7.872 -10.003 -4.346 1.00 0.00 N ATOM 579 CA ASP A 42 -8.690 -8.813 -4.496 1.00 0.00 C ATOM 580 C ASP A 42 -8.004 -7.647 -3.810 1.00 0.00 C ATOM 581 O ASP A 42 -7.970 -6.519 -4.318 1.00 0.00 O ATOM 582 CB ASP A 42 -10.068 -9.044 -3.879 1.00 0.00 C ATOM 583 CG ASP A 42 -11.197 -8.693 -4.830 1.00 0.00 C ATOM 584 OD1 ASP A 42 -11.034 -8.903 -6.050 1.00 0.00 O ATOM 585 OD2 ASP A 42 -12.244 -8.207 -4.352 1.00 0.00 O ATOM 0 H ASP A 42 -8.328 -10.768 -3.850 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.815 -8.590 -5.556 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.159 -10.089 -3.582 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.162 -8.446 -2.973 1.00 0.00 H new ATOM 590 N LEU A 43 -7.425 -7.945 -2.658 1.00 0.00 N ATOM 591 CA LEU A 43 -6.710 -6.952 -1.896 1.00 0.00 C ATOM 592 C LEU A 43 -5.495 -6.464 -2.663 1.00 0.00 C ATOM 593 O LEU A 43 -5.249 -5.264 -2.753 1.00 0.00 O ATOM 594 CB LEU A 43 -6.271 -7.539 -0.556 1.00 0.00 C ATOM 595 CG LEU A 43 -6.018 -6.532 0.575 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.921 -7.054 1.481 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.653 -5.155 0.037 1.00 0.00 C ATOM 0 H LEU A 43 -7.440 -8.873 -2.234 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.376 -6.107 -1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.034 -8.243 -0.224 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.357 -8.112 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.941 -6.421 1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.741 -6.339 2.284 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.225 -8.010 1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.006 -7.189 0.904 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.482 -4.473 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.747 -5.228 -0.564 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.468 -4.778 -0.580 1.00 0.00 H new ATOM 603 N LYS A 44 -4.746 -7.398 -3.245 1.00 0.00 N ATOM 604 CA LYS A 44 -3.547 -7.041 -3.983 1.00 0.00 C ATOM 605 C LYS A 44 -3.853 -5.967 -5.000 1.00 0.00 C ATOM 606 O LYS A 44 -3.029 -5.099 -5.246 1.00 0.00 O ATOM 607 CB LYS A 44 -2.911 -8.242 -4.672 1.00 0.00 C ATOM 608 CG LYS A 44 -1.402 -8.289 -4.490 1.00 0.00 C ATOM 609 CD LYS A 44 -1.032 -9.104 -3.270 1.00 0.00 C ATOM 610 CE LYS A 44 -1.200 -10.592 -3.530 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.500 -11.020 -4.774 1.00 0.00 N ATOM 0 H LYS A 44 -4.949 -8.397 -3.218 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.829 -6.661 -3.257 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.350 -9.158 -4.276 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.144 -8.211 -5.736 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.938 -8.722 -5.376 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.012 -7.276 -4.388 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.001 -8.896 -2.990 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.657 -8.807 -2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.811 -11.155 -2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.261 -10.829 -3.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.075 -11.958 -4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.182 -11.067 -5.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.246 -10.334 -5.006 1.00 0.00 H new ATOM 625 N LYS A 45 -5.047 -6.003 -5.572 1.00 0.00 N ATOM 626 CA LYS A 45 -5.442 -4.948 -6.489 1.00 0.00 C ATOM 627 C LYS A 45 -5.511 -3.635 -5.719 1.00 0.00 C ATOM 628 O LYS A 45 -4.862 -2.652 -6.077 1.00 0.00 O ATOM 629 CB LYS A 45 -6.789 -5.257 -7.149 1.00 0.00 C ATOM 630 CG LYS A 45 -7.436 -4.056 -7.836 1.00 0.00 C ATOM 631 CD LYS A 45 -6.431 -3.249 -8.652 1.00 0.00 C ATOM 632 CE LYS A 45 -7.133 -2.308 -9.616 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.334 -2.080 -10.851 1.00 0.00 N ATOM 0 H LYS A 45 -5.744 -6.733 -5.422 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.704 -4.873 -7.287 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.648 -6.050 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.473 -5.641 -6.392 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.238 -4.401 -8.489 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.892 -3.412 -7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.791 -2.675 -7.981 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.783 -3.926 -9.208 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.105 -2.722 -9.884 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.318 -1.354 -9.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.848 -1.433 -11.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.416 -1.661 -10.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.179 -2.987 -11.337 1.00 0.00 H new ATOM 647 N TYR A 46 -6.256 -3.644 -4.619 1.00 0.00 N ATOM 648 CA TYR A 46 -6.375 -2.455 -3.784 1.00 0.00 C ATOM 649 C TYR A 46 -4.994 -2.019 -3.291 1.00 0.00 C ATOM 650 O TYR A 46 -4.621 -0.852 -3.412 1.00 0.00 O ATOM 651 CB TYR A 46 -7.330 -2.729 -2.606 1.00 0.00 C ATOM 652 CG TYR A 46 -7.133 -1.839 -1.389 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.710 -0.519 -1.518 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.369 -2.326 -0.111 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.518 0.281 -0.408 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.186 -1.531 1.003 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.762 -0.229 0.850 1.00 0.00 C ATOM 658 OH TYR A 46 -6.579 0.566 1.959 1.00 0.00 O ATOM 0 H TYR A 46 -6.782 -4.453 -4.287 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.794 -1.641 -4.375 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.356 -2.615 -2.957 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.212 -3.768 -2.299 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.529 -0.113 -2.502 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.702 -3.346 0.014 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.179 1.300 -0.525 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.374 -1.928 1.990 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.012 0.151 2.734 1.00 0.00 H new ATOM 668 N ILE A 47 -4.245 -2.963 -2.736 1.00 0.00 N ATOM 669 CA ILE A 47 -2.914 -2.675 -2.219 1.00 0.00 C ATOM 670 C ILE A 47 -1.954 -2.308 -3.359 1.00 0.00 C ATOM 671 O ILE A 47 -1.033 -1.515 -3.177 1.00 0.00 O ATOM 672 CB ILE A 47 -2.375 -3.851 -1.366 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.519 -3.316 -0.216 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.606 -4.872 -2.203 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.323 -2.869 0.988 1.00 0.00 C ATOM 0 H ILE A 47 -4.537 -3.935 -2.632 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.986 -1.810 -1.559 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.233 -4.379 -0.950 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.818 -4.091 0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.926 -2.476 -0.577 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.249 -5.676 -1.559 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.264 -5.285 -2.968 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.756 -4.385 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.647 -2.503 1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.005 -2.071 0.694 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.896 -3.711 1.376 1.00 0.00 H new ATOM 679 N ALA A 48 -2.173 -2.895 -4.535 1.00 0.00 N ATOM 680 CA ALA A 48 -1.345 -2.595 -5.698 1.00 0.00 C ATOM 681 C ALA A 48 -1.526 -1.137 -6.095 1.00 0.00 C ATOM 682 O ALA A 48 -0.566 -0.432 -6.414 1.00 0.00 O ATOM 683 CB ALA A 48 -1.683 -3.505 -6.868 1.00 0.00 C ATOM 0 H ALA A 48 -2.912 -3.577 -4.705 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.303 -2.771 -5.431 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.048 -3.255 -7.718 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.515 -4.543 -6.582 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.729 -3.370 -7.144 1.00 0.00 H new ATOM 689 N GLU A 49 -2.773 -0.681 -6.066 1.00 0.00 N ATOM 690 CA GLU A 49 -3.054 0.718 -6.322 1.00 0.00 C ATOM 691 C GLU A 49 -2.305 1.547 -5.285 1.00 0.00 C ATOM 692 O GLU A 49 -1.773 2.617 -5.565 1.00 0.00 O ATOM 693 CB GLU A 49 -4.556 0.994 -6.248 1.00 0.00 C ATOM 694 CG GLU A 49 -4.945 2.370 -6.759 1.00 0.00 C ATOM 695 CD GLU A 49 -6.441 2.611 -6.709 1.00 0.00 C ATOM 696 OE1 GLU A 49 -7.153 1.787 -6.099 1.00 0.00 O ATOM 697 OE2 GLU A 49 -6.899 3.622 -7.280 1.00 0.00 O ATOM 0 H GLU A 49 -3.593 -1.255 -5.870 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.724 0.985 -7.326 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.085 0.237 -6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.885 0.893 -5.214 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.439 3.130 -6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.597 2.484 -7.786 1.00 0.00 H new ATOM 704 N LEU A 50 -2.194 0.969 -4.100 1.00 0.00 N ATOM 705 CA LEU A 50 -1.488 1.583 -2.995 1.00 0.00 C ATOM 706 C LEU A 50 0.003 1.708 -3.269 1.00 0.00 C ATOM 707 O LEU A 50 0.550 2.811 -3.271 1.00 0.00 O ATOM 708 CB LEU A 50 -1.694 0.731 -1.753 1.00 0.00 C ATOM 709 CG LEU A 50 -1.740 1.509 -0.463 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.566 2.458 -0.391 1.00 0.00 C ATOM 711 CD2 LEU A 50 -3.056 2.248 -0.354 1.00 0.00 C ATOM 0 H LEU A 50 -2.594 0.057 -3.880 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.886 2.588 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.625 0.174 -1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.889 -0.002 -1.692 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.669 0.822 0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.606 3.017 0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.364 1.891 -0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.607 3.152 -1.230 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -3.082 2.808 0.581 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.157 2.937 -1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.878 1.532 -0.371 1.00 0.00 H new ATOM 717 N GLU A 51 0.667 0.575 -3.475 1.00 0.00 N ATOM 718 CA GLU A 51 2.109 0.575 -3.705 1.00 0.00 C ATOM 719 C GLU A 51 2.493 1.619 -4.753 1.00 0.00 C ATOM 720 O GLU A 51 3.586 2.183 -4.707 1.00 0.00 O ATOM 721 CB GLU A 51 2.603 -0.809 -4.131 1.00 0.00 C ATOM 722 CG GLU A 51 1.756 -1.460 -5.202 1.00 0.00 C ATOM 723 CD GLU A 51 2.058 -0.936 -6.592 1.00 0.00 C ATOM 724 OE1 GLU A 51 2.988 -0.113 -6.727 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.371 -1.354 -7.546 1.00 0.00 O ATOM 0 H GLU A 51 0.234 -0.349 -3.488 1.00 0.00 H new ATOM 0 HA GLU A 51 2.592 0.834 -2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.627 -0.722 -4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.629 -1.460 -3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.919 -2.538 -5.182 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.703 -1.293 -4.977 1.00 0.00 H new ATOM 732 N VAL A 52 1.576 1.899 -5.678 1.00 0.00 N ATOM 733 CA VAL A 52 1.836 2.892 -6.716 1.00 0.00 C ATOM 734 C VAL A 52 1.621 4.304 -6.203 1.00 0.00 C ATOM 735 O VAL A 52 2.235 5.256 -6.684 1.00 0.00 O ATOM 736 CB VAL A 52 0.996 2.643 -7.990 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.462 3.047 -7.808 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.609 3.367 -9.179 1.00 0.00 C ATOM 0 H VAL A 52 0.658 1.458 -5.729 1.00 0.00 H new ATOM 0 HA VAL A 52 2.885 2.784 -6.990 1.00 0.00 H new ATOM 0 HB VAL A 52 1.009 1.570 -8.182 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.011 2.853 -8.730 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.901 2.468 -6.995 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.518 4.109 -7.569 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.006 3.182 -10.068 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.639 4.438 -8.977 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.622 3.001 -9.345 1.00 0.00 H new ATOM 742 N GLN A 53 0.786 4.419 -5.194 1.00 0.00 N ATOM 743 CA GLN A 53 0.496 5.714 -4.592 1.00 0.00 C ATOM 744 C GLN A 53 1.649 6.187 -3.715 1.00 0.00 C ATOM 745 O GLN A 53 1.841 7.386 -3.520 1.00 0.00 O ATOM 746 CB GLN A 53 -0.790 5.650 -3.770 1.00 0.00 C ATOM 747 CG GLN A 53 -1.962 5.061 -4.530 1.00 0.00 C ATOM 748 CD GLN A 53 -3.120 6.029 -4.660 1.00 0.00 C ATOM 749 OE1 GLN A 53 -3.195 6.802 -5.615 1.00 0.00 O ATOM 750 NE2 GLN A 53 -4.032 5.994 -3.695 1.00 0.00 N ATOM 0 H GLN A 53 0.292 3.634 -4.768 1.00 0.00 H new ATOM 0 HA GLN A 53 0.364 6.431 -5.402 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.611 5.054 -2.875 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.050 6.655 -3.438 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.631 4.761 -5.524 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.303 4.159 -4.022 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.931 5.337 -2.921 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.834 6.624 -3.728 1.00 0.00 H new ATOM 757 N THR A 54 2.418 5.232 -3.199 1.00 0.00 N ATOM 758 CA THR A 54 3.561 5.521 -2.335 1.00 0.00 C ATOM 759 C THR A 54 4.330 6.761 -2.785 1.00 0.00 C ATOM 760 O THR A 54 4.225 7.187 -3.934 1.00 0.00 O ATOM 761 CB THR A 54 4.485 4.315 -2.318 1.00 0.00 C ATOM 762 OG1 THR A 54 4.996 4.051 -3.614 1.00 0.00 O ATOM 763 CG2 THR A 54 3.782 3.078 -1.832 1.00 0.00 C ATOM 0 H THR A 54 2.268 4.237 -3.367 1.00 0.00 H new ATOM 0 HA THR A 54 3.183 5.726 -1.333 1.00 0.00 H new ATOM 0 HB THR A 54 5.298 4.559 -1.634 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.287 3.671 -4.174 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.478 2.239 -1.835 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.416 3.242 -0.818 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.942 2.855 -2.490 1.00 0.00 H new ATOM 768 N GLY A 55 5.104 7.332 -1.867 1.00 0.00 N ATOM 769 CA GLY A 55 5.876 8.517 -2.183 1.00 0.00 C ATOM 770 C GLY A 55 5.046 9.782 -2.113 1.00 0.00 C ATOM 771 O GLY A 55 5.315 10.658 -1.291 1.00 0.00 O ATOM 0 H GLY A 55 5.209 6.994 -0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.714 8.597 -1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.297 8.417 -3.183 1.00 0.00 H new ATOM 775 N MET A 56 4.042 9.870 -2.992 1.00 0.00 N ATOM 776 CA MET A 56 3.128 11.020 -3.058 1.00 0.00 C ATOM 777 C MET A 56 3.809 12.333 -2.665 1.00 0.00 C ATOM 778 O MET A 56 3.257 13.123 -1.900 1.00 0.00 O ATOM 779 CB MET A 56 1.904 10.776 -2.171 1.00 0.00 C ATOM 780 CG MET A 56 2.215 10.733 -0.684 1.00 0.00 C ATOM 781 SD MET A 56 1.413 9.351 0.152 1.00 0.00 S ATOM 782 CE MET A 56 1.871 7.991 -0.919 1.00 0.00 C ATOM 0 H MET A 56 3.838 9.145 -3.680 1.00 0.00 H new ATOM 0 HA MET A 56 2.813 11.118 -4.097 1.00 0.00 H new ATOM 0 HB2 MET A 56 1.172 11.562 -2.356 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.440 9.834 -2.462 1.00 0.00 H new ATOM 0 HG2 MET A 56 3.294 10.661 -0.544 1.00 0.00 H new ATOM 0 HG3 MET A 56 1.895 11.667 -0.222 1.00 0.00 H new ATOM 0 HE1 MET A 56 1.002 7.672 -1.494 1.00 0.00 H new ATOM 0 HE2 MET A 56 2.658 8.314 -1.600 1.00 0.00 H new ATOM 0 HE3 MET A 56 2.232 7.158 -0.315 1.00 0.00 H new ATOM 792 N THR A 57 5.007 12.554 -3.193 1.00 0.00 N ATOM 793 CA THR A 57 5.761 13.767 -2.897 1.00 0.00 C ATOM 794 C THR A 57 5.331 14.913 -3.807 1.00 0.00 C ATOM 795 O THR A 57 5.408 14.808 -5.032 1.00 0.00 O ATOM 796 CB THR A 57 7.261 13.513 -3.057 1.00 0.00 C ATOM 797 OG1 THR A 57 7.641 12.327 -2.381 1.00 0.00 O ATOM 798 CG2 THR A 57 8.119 14.640 -2.527 1.00 0.00 C ATOM 0 H THR A 57 5.477 11.909 -3.828 1.00 0.00 H new ATOM 0 HA THR A 57 5.554 14.048 -1.865 1.00 0.00 H new ATOM 0 HB THR A 57 7.428 13.427 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 57 8.603 12.179 -2.495 1.00 0.00 H new ATOM 0 HG21 THR A 57 9.171 14.395 -2.672 1.00 0.00 H new ATOM 0 HG22 THR A 57 7.883 15.560 -3.063 1.00 0.00 H new ATOM 0 HG23 THR A 57 7.922 14.779 -1.464 1.00 0.00 H new ATOM 803 N GLN A 58 4.879 16.007 -3.202 1.00 0.00 N ATOM 804 CA GLN A 58 4.439 17.172 -3.958 1.00 0.00 C ATOM 805 C GLN A 58 5.616 17.845 -4.655 1.00 0.00 C ATOM 806 O GLN A 58 5.556 18.120 -5.852 1.00 99.99 O ATOM 807 CB GLN A 58 3.386 16.768 -4.991 1.00 0.00 C ATOM 808 CG GLN A 58 2.239 15.960 -4.406 1.00 0.00 C ATOM 809 CD GLN A 58 1.337 15.370 -5.472 1.00 0.00 C ATOM 810 OE1 GLN A 58 0.983 16.039 -6.443 1.00 0.00 O ATOM 811 NE2 GLN A 58 0.959 14.109 -5.296 1.00 0.00 N ATOM 0 H GLN A 58 4.808 16.110 -2.190 1.00 0.00 H new ATOM 0 HA GLN A 58 3.999 17.882 -3.258 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.985 17.667 -5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.866 16.186 -5.778 1.00 0.00 H new ATOM 0 HG2 GLN A 58 2.643 15.156 -3.791 1.00 0.00 H new ATOM 0 HG3 GLN A 58 1.649 16.598 -3.748 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.276 13.591 -4.476 1.00 0.00 H new ATOM 0 HE22 GLN A 58 0.352 13.658 -5.980 1.00 0.00 H new TER 818 GLN A 58