USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=16 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 28 LYS NZ :NH3+ 167:sc= -4.95! (180deg=-5.44!) USER MOD Set 1.2: A 46 TYR OH : rot 165:sc= -0.145 USER MOD Set 2.1: A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 36 THR OG1 : rot 180:sc= 0.217 USER MOD Set 3.2: A 38 THR OG1 : rot -79:sc= 0.132 USER MOD Set 3.3: 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+ 147:sc= -0.0181 (180deg=-0.205) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.49 K(o=0.49,f=-3.4!) USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00748 USER MOD Single : A 21 LYS NZ :NH3+ 160:sc= -0.29 (180deg=-1.34!) USER MOD Single : A 25 THR OG1 : rot -160:sc= -2.47! USER MOD Single : A 27 GLN : amide:sc=-0.00575 K(o=-0.0058,f=-0.61) USER MOD Single : A 44 LYS NZ :NH3+ -101:sc= -1.7! (180deg=-4.68!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0199 X(o=-0.02,f=0) USER MOD Single : A 54 THR OG1 : rot 20:sc= 0.393 USER MOD Single : A 56 MET CE :methyl 159:sc= -1.91 (180deg=-2.64) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -0.079 K(o=-0.079,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.871 13.382 4.866 1.00 0.00 N ATOM 2 CA MET A 1 1.859 13.211 3.770 1.00 0.00 C ATOM 3 C MET A 1 2.610 11.890 3.904 1.00 0.00 C ATOM 4 O MET A 1 2.978 11.484 5.007 1.00 0.00 O ATOM 5 CB MET A 1 2.840 14.383 3.811 1.00 0.00 C ATOM 6 CG MET A 1 3.729 14.390 5.045 1.00 0.00 C ATOM 7 SD MET A 1 3.810 16.009 5.834 1.00 0.00 S ATOM 8 CE MET A 1 4.676 15.604 7.348 1.00 0.00 C ATOM 0 H1 MET A 1 0.790 14.391 5.106 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.055 13.024 4.557 1.00 0.00 H new ATOM 0 H3 MET A 1 1.186 12.851 5.703 1.00 0.00 H new ATOM 0 HA MET A 1 1.334 13.193 2.815 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.468 14.351 2.921 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.279 15.317 3.772 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.355 13.659 5.762 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.735 14.076 4.765 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.804 16.506 7.947 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.099 14.872 7.913 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.654 15.187 7.107 1.00 0.00 H new ATOM 20 N THR A 2 2.831 11.222 2.776 1.00 0.00 N ATOM 21 CA THR A 2 3.536 9.945 2.771 1.00 0.00 C ATOM 22 C THR A 2 2.936 8.989 3.794 1.00 0.00 C ATOM 23 O THR A 2 3.503 8.776 4.866 1.00 0.00 O ATOM 24 CB THR A 2 5.022 10.158 3.068 1.00 0.00 C ATOM 25 OG1 THR A 2 5.577 11.113 2.181 1.00 0.00 O ATOM 26 CG2 THR A 2 5.844 8.893 2.955 1.00 0.00 C ATOM 0 H THR A 2 2.533 11.543 1.855 1.00 0.00 H new ATOM 0 HA THR A 2 3.429 9.504 1.780 1.00 0.00 H new ATOM 0 HB THR A 2 5.063 10.505 4.100 1.00 0.00 H new ATOM 0 HG1 THR A 2 6.527 11.237 2.387 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.887 9.116 3.178 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.472 8.153 3.663 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.766 8.498 1.942 1.00 0.00 H new ATOM 31 N ARG A 3 1.782 8.417 3.462 1.00 0.00 N ATOM 32 CA ARG A 3 1.106 7.491 4.361 1.00 0.00 C ATOM 33 C ARG A 3 0.642 6.233 3.630 1.00 0.00 C ATOM 34 O ARG A 3 -0.161 5.465 4.159 1.00 0.00 O ATOM 35 CB ARG A 3 -0.092 8.177 5.018 1.00 0.00 C ATOM 36 CG ARG A 3 0.293 9.114 6.151 1.00 0.00 C ATOM 37 CD ARG A 3 0.900 8.355 7.318 1.00 0.00 C ATOM 38 NE ARG A 3 0.997 9.182 8.517 1.00 0.00 N ATOM 39 CZ ARG A 3 1.578 8.780 9.643 1.00 0.00 C ATOM 40 NH1 ARG A 3 2.111 7.569 9.720 1.00 0.00 N ATOM 41 NH2 ARG A 3 1.627 9.589 10.692 1.00 0.00 N ATOM 0 H ARG A 3 1.298 8.579 2.579 1.00 0.00 H new ATOM 0 HA ARG A 3 1.822 7.192 5.126 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.638 8.740 4.261 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.771 7.416 5.401 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.006 9.854 5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.588 9.659 6.489 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.294 7.475 7.533 1.00 0.00 H new ATOM 0 HD3 ARG A 3 1.892 7.999 7.042 1.00 0.00 H new ATOM 0 HE ARG A 3 0.597 10.120 8.489 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.076 6.944 8.915 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.557 7.262 10.585 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.218 10.522 10.636 1.00 0.00 H new ATOM 0 HH22 ARG A 3 2.073 9.279 11.555 1.00 0.00 H new ATOM 55 N GLN A 4 1.148 6.019 2.418 1.00 0.00 N ATOM 56 CA GLN A 4 0.783 4.838 1.647 1.00 0.00 C ATOM 57 C GLN A 4 1.958 3.870 1.539 1.00 0.00 C ATOM 58 O GLN A 4 1.780 2.679 1.291 1.00 0.00 O ATOM 59 CB GLN A 4 0.305 5.224 0.246 1.00 0.00 C ATOM 60 CG GLN A 4 -1.201 5.141 0.076 1.00 0.00 C ATOM 61 CD GLN A 4 -1.895 6.460 0.353 1.00 0.00 C ATOM 62 OE1 GLN A 4 -1.804 7.400 -0.436 1.00 0.00 O ATOM 63 NE2 GLN A 4 -2.593 6.536 1.480 1.00 0.00 N ATOM 0 H GLN A 4 1.807 6.644 1.953 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.033 4.344 2.174 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.632 6.240 0.026 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.782 4.571 -0.485 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.431 4.821 -0.940 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.597 4.379 0.747 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.641 5.732 2.105 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.081 7.399 1.720 1.00 0.00 H new ATOM 70 N GLU A 5 3.163 4.383 1.716 1.00 0.00 N ATOM 71 CA GLU A 5 4.354 3.559 1.603 1.00 0.00 C ATOM 72 C GLU A 5 4.435 2.517 2.718 1.00 0.00 C ATOM 73 O GLU A 5 4.964 1.424 2.512 1.00 0.00 O ATOM 74 CB GLU A 5 5.598 4.425 1.586 1.00 0.00 C ATOM 75 CG GLU A 5 6.839 3.689 1.113 1.00 0.00 C ATOM 76 CD GLU A 5 7.769 4.570 0.305 1.00 0.00 C ATOM 77 OE1 GLU A 5 8.376 5.491 0.894 1.00 0.00 O ATOM 78 OE2 GLU A 5 7.893 4.341 -0.917 1.00 0.00 O ATOM 0 H GLU A 5 3.343 5.362 1.938 1.00 0.00 H new ATOM 0 HA GLU A 5 4.290 3.018 0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.425 5.284 0.938 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.775 4.813 2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.376 3.298 1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.540 2.833 0.509 1.00 0.00 H new ATOM 85 N GLU A 6 3.931 2.855 3.902 1.00 0.00 N ATOM 86 CA GLU A 6 3.972 1.927 5.029 1.00 0.00 C ATOM 87 C GLU A 6 3.220 0.640 4.704 1.00 0.00 C ATOM 88 O GLU A 6 3.787 -0.456 4.753 1.00 0.00 O ATOM 89 CB GLU A 6 3.375 2.579 6.276 1.00 0.00 C ATOM 90 CG GLU A 6 4.206 3.730 6.816 1.00 0.00 C ATOM 91 CD GLU A 6 5.062 3.325 8.001 1.00 0.00 C ATOM 92 OE1 GLU A 6 4.654 2.406 8.742 1.00 0.00 O ATOM 93 OE2 GLU A 6 6.140 3.928 8.188 1.00 0.00 O ATOM 0 H GLU A 6 3.494 3.754 4.105 1.00 0.00 H new ATOM 0 HA GLU A 6 5.015 1.677 5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 6 2.374 2.942 6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.266 1.824 7.054 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.848 4.113 6.023 1.00 0.00 H new ATOM 0 HG3 GLU A 6 3.544 4.544 7.112 1.00 0.00 H new ATOM 100 N LEU A 7 1.961 0.774 4.311 1.00 0.00 N ATOM 101 CA LEU A 7 1.171 -0.389 3.937 1.00 0.00 C ATOM 102 C LEU A 7 1.640 -0.915 2.589 1.00 0.00 C ATOM 103 O LEU A 7 1.535 -2.107 2.310 1.00 0.00 O ATOM 104 CB LEU A 7 -0.328 -0.103 3.955 1.00 0.00 C ATOM 105 CG LEU A 7 -0.869 0.754 2.823 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.359 0.491 2.646 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.624 2.222 3.111 1.00 0.00 C ATOM 0 H LEU A 7 1.470 1.665 4.243 1.00 0.00 H new ATOM 0 HA LEU A 7 1.330 -1.166 4.685 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.857 -1.056 3.944 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.571 0.386 4.899 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.350 0.493 1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.743 1.107 1.833 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.517 -0.561 2.409 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.884 0.738 3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.017 2.824 2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.126 2.500 4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.447 2.399 3.211 1.00 0.00 H new ATOM 113 N ALA A 8 2.171 -0.023 1.754 1.00 0.00 N ATOM 114 CA ALA A 8 2.773 -0.443 0.494 1.00 0.00 C ATOM 115 C ALA A 8 3.839 -1.498 0.782 1.00 0.00 C ATOM 116 O ALA A 8 4.086 -2.399 -0.018 1.00 0.00 O ATOM 117 CB ALA A 8 3.361 0.745 -0.245 1.00 0.00 C ATOM 0 H ALA A 8 2.196 0.982 1.926 1.00 0.00 H new ATOM 0 HA ALA A 8 2.007 -0.876 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.804 0.408 -1.182 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.573 1.468 -0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.128 1.214 0.371 1.00 0.00 H new ATOM 123 N ALA A 9 4.457 -1.389 1.955 1.00 0.00 N ATOM 124 CA ALA A 9 5.378 -2.411 2.408 1.00 0.00 C ATOM 125 C ALA A 9 4.564 -3.643 2.741 1.00 0.00 C ATOM 126 O ALA A 9 4.908 -4.763 2.357 1.00 0.00 O ATOM 127 CB ALA A 9 6.182 -1.929 3.605 1.00 0.00 C ATOM 0 H ALA A 9 4.334 -0.608 2.600 1.00 0.00 H new ATOM 0 HA ALA A 9 6.102 -2.645 1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.865 -2.716 3.925 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.753 -1.043 3.327 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.505 -1.682 4.423 1.00 0.00 H new ATOM 133 N ALA A 10 3.410 -3.401 3.353 1.00 0.00 N ATOM 134 CA ALA A 10 2.456 -4.460 3.617 1.00 0.00 C ATOM 135 C ALA A 10 2.088 -5.146 2.308 1.00 0.00 C ATOM 136 O ALA A 10 2.003 -6.373 2.246 1.00 0.00 O ATOM 137 CB ALA A 10 1.223 -3.903 4.304 1.00 0.00 C ATOM 0 H ALA A 10 3.117 -2.478 3.674 1.00 0.00 H new ATOM 0 HA ALA A 10 2.905 -5.194 4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.517 -4.711 4.495 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.510 -3.441 5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.755 -3.156 3.662 1.00 0.00 H new ATOM 143 N ARG A 11 1.932 -4.353 1.235 1.00 0.00 N ATOM 144 CA ARG A 11 1.677 -4.912 -0.085 1.00 0.00 C ATOM 145 C ARG A 11 2.757 -5.950 -0.384 1.00 0.00 C ATOM 146 O ARG A 11 2.475 -7.039 -0.884 1.00 0.00 O ATOM 147 CB ARG A 11 1.665 -3.791 -1.147 1.00 0.00 C ATOM 148 CG ARG A 11 2.274 -4.164 -2.490 1.00 0.00 C ATOM 149 CD ARG A 11 1.689 -5.457 -3.032 1.00 0.00 C ATOM 150 NE ARG A 11 1.159 -5.295 -4.383 1.00 0.00 N ATOM 151 CZ ARG A 11 1.921 -5.240 -5.470 1.00 0.00 C ATOM 152 NH1 ARG A 11 3.240 -5.335 -5.363 1.00 0.00 N ATOM 153 NH2 ARG A 11 1.367 -5.092 -6.665 1.00 0.00 N ATOM 0 H ARG A 11 1.979 -3.334 1.263 1.00 0.00 H new ATOM 0 HA ARG A 11 0.699 -5.393 -0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.634 -3.477 -1.309 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.202 -2.930 -0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.101 -3.359 -3.204 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.354 -4.269 -2.383 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.458 -6.229 -3.035 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.894 -5.801 -2.370 1.00 0.00 H new ATOM 0 HE ARG A 11 0.148 -5.220 -4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.670 -5.450 -4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.824 -5.293 -6.198 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.353 -5.020 -6.752 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.954 -5.050 -7.498 1.00 0.00 H new ATOM 167 N ALA A 12 3.989 -5.602 -0.028 1.00 0.00 N ATOM 168 CA ALA A 12 5.120 -6.495 -0.216 1.00 0.00 C ATOM 169 C ALA A 12 4.811 -7.847 0.406 1.00 0.00 C ATOM 170 O ALA A 12 4.981 -8.892 -0.224 1.00 0.00 O ATOM 171 CB ALA A 12 6.364 -5.888 0.409 1.00 0.00 C ATOM 0 H ALA A 12 4.227 -4.704 0.393 1.00 0.00 H new ATOM 0 HA ALA A 12 5.302 -6.635 -1.282 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.209 -6.561 0.265 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.579 -4.930 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.198 -5.736 1.476 1.00 0.00 H new ATOM 177 N ALA A 13 4.289 -7.812 1.626 1.00 0.00 N ATOM 178 CA ALA A 13 3.866 -9.024 2.299 1.00 0.00 C ATOM 179 C ALA A 13 2.718 -9.647 1.538 1.00 0.00 C ATOM 180 O ALA A 13 2.753 -10.824 1.206 1.00 0.00 O ATOM 181 CB ALA A 13 3.439 -8.740 3.727 1.00 0.00 C ATOM 0 H ALA A 13 4.150 -6.957 2.165 1.00 0.00 H new ATOM 0 HA ALA A 13 4.710 -9.713 2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.127 -9.669 4.205 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.276 -8.311 4.278 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.607 -8.036 3.725 1.00 0.00 H new ATOM 187 N LEU A 14 1.717 -8.829 1.231 1.00 0.00 N ATOM 188 CA LEU A 14 0.543 -9.298 0.517 1.00 0.00 C ATOM 189 C LEU A 14 0.924 -10.064 -0.735 1.00 0.00 C ATOM 190 O LEU A 14 0.475 -11.190 -0.948 1.00 0.00 O ATOM 191 CB LEU A 14 -0.358 -8.133 0.150 1.00 0.00 C ATOM 192 CG LEU A 14 -1.498 -7.866 1.123 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.212 -9.159 1.510 1.00 0.00 C ATOM 194 CD2 LEU A 14 -0.995 -7.130 2.355 1.00 0.00 C ATOM 0 H LEU A 14 1.699 -7.837 1.467 1.00 0.00 H new ATOM 0 HA LEU A 14 0.005 -9.974 1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.252 -7.233 0.073 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.780 -8.318 -0.838 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.224 -7.228 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.021 -8.934 2.206 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.622 -9.629 0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.503 -9.838 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.827 -6.950 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.239 -7.735 2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.558 -6.177 2.056 1.00 0.00 H new ATOM 200 N HIS A 15 1.793 -9.481 -1.551 1.00 0.00 N ATOM 201 CA HIS A 15 2.261 -10.172 -2.742 1.00 0.00 C ATOM 202 C HIS A 15 2.833 -11.513 -2.314 1.00 0.00 C ATOM 203 O HIS A 15 2.663 -12.529 -2.989 1.00 0.00 O ATOM 204 CB HIS A 15 3.315 -9.337 -3.469 1.00 0.00 C ATOM 205 CG HIS A 15 3.599 -9.808 -4.862 1.00 0.00 C ATOM 206 ND1 HIS A 15 3.414 -11.112 -5.271 1.00 0.00 N ATOM 207 CD2 HIS A 15 4.055 -9.137 -5.947 1.00 0.00 C ATOM 208 CE1 HIS A 15 3.746 -11.224 -6.546 1.00 0.00 C ATOM 209 NE2 HIS A 15 4.138 -10.040 -6.978 1.00 0.00 N ATOM 0 H HIS A 15 2.181 -8.548 -1.413 1.00 0.00 H new ATOM 0 HA HIS A 15 1.435 -10.326 -3.436 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.982 -8.300 -3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 15 4.240 -9.354 -2.893 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.074 -11.872 -4.682 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.306 -8.088 -5.992 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.704 -12.129 -7.133 1.00 0.00 H new ATOM 218 N ASP A 16 3.439 -11.508 -1.131 1.00 0.00 N ATOM 219 CA ASP A 16 3.942 -12.723 -0.521 1.00 0.00 C ATOM 220 C ASP A 16 2.785 -13.580 0.018 1.00 0.00 C ATOM 221 O ASP A 16 2.838 -14.802 -0.051 1.00 0.00 O ATOM 222 CB ASP A 16 4.944 -12.380 0.587 1.00 0.00 C ATOM 223 CG ASP A 16 6.152 -13.295 0.576 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.450 -13.872 -0.491 1.00 0.00 O ATOM 225 OD2 ASP A 16 6.801 -13.433 1.635 1.00 0.00 O ATOM 0 H ASP A 16 3.592 -10.666 -0.576 1.00 0.00 H new ATOM 0 HA ASP A 16 4.460 -13.309 -1.280 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.273 -11.347 0.469 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.448 -12.448 1.555 1.00 0.00 H new ATOM 230 N LEU A 17 1.719 -12.943 0.521 1.00 0.00 N ATOM 231 CA LEU A 17 0.576 -13.681 1.068 1.00 0.00 C ATOM 232 C LEU A 17 0.121 -14.736 0.072 1.00 0.00 C ATOM 233 O LEU A 17 -0.270 -15.843 0.443 1.00 0.00 O ATOM 234 CB LEU A 17 -0.586 -12.732 1.380 1.00 0.00 C ATOM 235 CG LEU A 17 -0.839 -12.473 2.865 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.056 -11.267 3.352 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.320 -12.269 3.127 1.00 0.00 C ATOM 0 H LEU A 17 1.626 -11.928 0.560 1.00 0.00 H new ATOM 0 HA LEU A 17 0.888 -14.163 1.994 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.395 -11.778 0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.495 -13.141 0.940 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.499 -13.349 3.417 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.256 -11.107 4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.010 -11.442 3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.359 -10.385 2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.480 -12.086 4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.676 -11.413 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.869 -13.161 2.826 1.00 0.00 H new ATOM 243 N MET A 18 0.223 -14.386 -1.201 1.00 0.00 N ATOM 244 CA MET A 18 -0.142 -15.292 -2.282 1.00 0.00 C ATOM 245 C MET A 18 0.643 -16.600 -2.190 1.00 0.00 C ATOM 246 O MET A 18 0.217 -17.628 -2.717 1.00 0.00 O ATOM 247 CB MET A 18 0.126 -14.626 -3.633 1.00 0.00 C ATOM 248 CG MET A 18 -1.096 -14.560 -4.533 1.00 0.00 C ATOM 249 SD MET A 18 -0.718 -14.962 -6.249 1.00 0.00 S ATOM 250 CE MET A 18 -2.209 -14.400 -7.067 1.00 0.00 C ATOM 0 H MET A 18 0.558 -13.475 -1.513 1.00 0.00 H new ATOM 0 HA MET A 18 -1.204 -15.520 -2.191 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.496 -13.615 -3.463 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.916 -15.173 -4.147 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.854 -15.249 -4.161 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.524 -13.559 -4.484 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.127 -14.582 -8.139 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.068 -14.943 -6.672 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.341 -13.333 -6.889 1.00 0.00 H new ATOM 260 N THR A 19 1.797 -16.549 -1.531 1.00 0.00 N ATOM 261 CA THR A 19 2.658 -17.723 -1.399 1.00 0.00 C ATOM 262 C THR A 19 3.472 -17.666 -0.106 1.00 0.00 C ATOM 263 O THR A 19 3.275 -18.478 0.798 1.00 0.00 O ATOM 264 CB THR A 19 3.593 -17.835 -2.615 1.00 0.00 C ATOM 265 OG1 THR A 19 4.816 -18.459 -2.258 1.00 0.00 O ATOM 266 CG2 THR A 19 3.928 -16.500 -3.253 1.00 0.00 C ATOM 0 H THR A 19 2.158 -15.709 -1.080 1.00 0.00 H new ATOM 0 HA THR A 19 2.023 -18.608 -1.358 1.00 0.00 H new ATOM 0 HB THR A 19 3.040 -18.433 -3.339 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.394 -18.521 -3.047 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.591 -16.659 -4.103 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.011 -16.019 -3.593 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.423 -15.861 -2.522 1.00 0.00 H new ATOM 271 N GLY A 20 4.405 -16.719 -0.036 1.00 0.00 N ATOM 272 CA GLY A 20 5.225 -16.565 1.155 1.00 0.00 C ATOM 273 C GLY A 20 4.397 -16.251 2.386 1.00 0.00 C ATOM 274 O GLY A 20 4.168 -17.122 3.224 1.00 0.00 O ATOM 0 H GLY A 20 4.608 -16.055 -0.783 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.791 -17.481 1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.950 -15.767 0.994 1.00 0.00 H new ATOM 278 N LYS A 21 3.942 -15.004 2.487 1.00 0.00 N ATOM 279 CA LYS A 21 3.121 -14.572 3.611 1.00 0.00 C ATOM 280 C LYS A 21 1.924 -15.494 3.803 1.00 0.00 C ATOM 281 O LYS A 21 1.833 -16.569 3.209 1.00 0.00 O ATOM 282 CB LYS A 21 2.617 -13.138 3.403 1.00 0.00 C ATOM 283 CG LYS A 21 3.165 -12.151 4.414 1.00 0.00 C ATOM 284 CD LYS A 21 2.089 -11.650 5.355 1.00 0.00 C ATOM 285 CE LYS A 21 2.624 -11.383 6.759 1.00 0.00 C ATOM 286 NZ LYS A 21 4.085 -11.079 6.771 1.00 0.00 N ATOM 0 H LYS A 21 4.130 -14.274 1.800 1.00 0.00 H new ATOM 0 HA LYS A 21 3.749 -14.610 4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.889 -12.808 2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.528 -13.133 3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.959 -12.625 4.990 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.612 -11.306 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.656 -10.734 4.953 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.286 -12.385 5.409 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.080 -10.547 7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.433 -12.253 7.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.330 -10.586 7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.625 -11.966 6.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.320 -10.473 5.959 1.00 0.00 H new ATOM 300 N ARG A 22 0.988 -15.026 4.605 1.00 0.00 N ATOM 301 CA ARG A 22 -0.228 -15.754 4.899 1.00 0.00 C ATOM 302 C ARG A 22 -1.333 -14.789 5.282 1.00 0.00 C ATOM 303 O ARG A 22 -2.478 -14.941 4.857 1.00 0.00 O ATOM 304 CB ARG A 22 0.018 -16.734 6.044 1.00 0.00 C ATOM 305 CG ARG A 22 -1.244 -17.404 6.566 1.00 0.00 C ATOM 306 CD ARG A 22 -1.277 -18.884 6.217 1.00 0.00 C ATOM 307 NE ARG A 22 -2.611 -19.454 6.381 1.00 0.00 N ATOM 308 CZ ARG A 22 -3.585 -19.315 5.488 1.00 0.00 C ATOM 309 NH1 ARG A 22 -3.373 -18.629 4.374 1.00 0.00 N ATOM 310 NH2 ARG A 22 -4.772 -19.863 5.709 1.00 0.00 N ATOM 0 H ARG A 22 1.052 -14.122 5.074 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.531 -16.307 4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.713 -17.503 5.707 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.502 -16.204 6.865 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.300 -17.283 7.648 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.120 -16.910 6.145 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.948 -19.021 5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.572 -19.422 6.851 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.806 -19.988 7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.461 -18.207 4.201 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.122 -18.523 3.690 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.938 -20.392 6.565 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.519 -19.756 5.023 1.00 0.00 H new ATOM 324 N VAL A 23 -0.985 -13.798 6.095 1.00 0.00 N ATOM 325 CA VAL A 23 -1.960 -12.824 6.543 1.00 0.00 C ATOM 326 C VAL A 23 -1.315 -11.485 6.854 1.00 0.00 C ATOM 327 O VAL A 23 -0.356 -11.402 7.621 1.00 0.00 O ATOM 328 CB VAL A 23 -2.714 -13.323 7.786 1.00 0.00 C ATOM 329 CG1 VAL A 23 -3.764 -12.313 8.223 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.339 -14.678 7.517 1.00 0.00 C ATOM 0 H VAL A 23 -0.041 -13.652 6.452 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.666 -12.690 5.724 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.000 -13.434 8.602 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.285 -12.688 9.104 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.280 -11.366 8.463 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.480 -12.161 7.416 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.869 -15.017 8.407 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.040 -14.597 6.686 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.558 -15.395 7.264 1.00 0.00 H new ATOM 334 N ALA A 24 -1.865 -10.436 6.261 1.00 0.00 N ATOM 335 CA ALA A 24 -1.361 -9.091 6.471 1.00 0.00 C ATOM 336 C ALA A 24 -2.408 -8.221 7.150 1.00 0.00 C ATOM 337 O ALA A 24 -3.603 -8.343 6.880 1.00 0.00 O ATOM 338 CB ALA A 24 -0.943 -8.479 5.149 1.00 0.00 C ATOM 0 H ALA A 24 -2.663 -10.493 5.629 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.491 -9.147 7.125 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.567 -7.470 5.318 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.160 -9.088 4.698 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.802 -8.438 4.479 1.00 0.00 H new ATOM 344 N THR A 25 -1.951 -7.348 8.034 1.00 0.00 N ATOM 345 CA THR A 25 -2.843 -6.450 8.752 1.00 0.00 C ATOM 346 C THR A 25 -2.121 -5.151 9.085 1.00 0.00 C ATOM 347 O THR A 25 -1.162 -5.149 9.856 1.00 0.00 O ATOM 348 CB THR A 25 -3.351 -7.114 10.037 1.00 0.00 C ATOM 349 OG1 THR A 25 -3.670 -6.140 11.017 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.356 -8.073 10.649 1.00 0.00 C ATOM 0 H THR A 25 -0.965 -7.242 8.272 1.00 0.00 H new ATOM 0 HA THR A 25 -3.698 -6.227 8.114 1.00 0.00 H new ATOM 0 HB THR A 25 -4.236 -7.676 9.739 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.683 -6.559 11.903 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.779 -8.507 11.555 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.131 -8.867 9.937 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.440 -7.537 10.897 1.00 0.00 H new ATOM 355 N VAL A 26 -2.576 -4.046 8.502 1.00 0.00 N ATOM 356 CA VAL A 26 -1.935 -2.757 8.750 1.00 0.00 C ATOM 357 C VAL A 26 -2.949 -1.681 9.111 1.00 0.00 C ATOM 358 O VAL A 26 -4.148 -1.833 8.881 1.00 0.00 O ATOM 359 CB VAL A 26 -1.097 -2.272 7.546 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.366 -2.641 7.734 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.629 -2.834 6.234 1.00 0.00 C ATOM 0 H VAL A 26 -3.372 -4.015 7.865 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.267 -2.921 9.595 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.180 -1.186 7.497 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.942 -2.292 6.877 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.746 -2.172 8.642 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.460 -3.724 7.818 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.016 -2.473 5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.593 -3.923 6.263 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.659 -2.509 6.090 1.00 0.00 H new ATOM 365 N GLN A 27 -2.446 -0.588 9.673 1.00 0.00 N ATOM 366 CA GLN A 27 -3.288 0.533 10.069 1.00 0.00 C ATOM 367 C GLN A 27 -2.863 1.805 9.343 1.00 0.00 C ATOM 368 O GLN A 27 -1.726 2.256 9.473 1.00 0.00 O ATOM 369 CB GLN A 27 -3.200 0.744 11.581 1.00 0.00 C ATOM 370 CG GLN A 27 -4.390 0.185 12.344 1.00 0.00 C ATOM 371 CD GLN A 27 -4.597 0.869 13.681 1.00 0.00 C ATOM 372 OE1 GLN A 27 -3.680 1.487 14.224 1.00 0.00 O ATOM 373 NE2 GLN A 27 -5.806 0.762 14.221 1.00 0.00 N ATOM 0 H GLN A 27 -1.453 -0.455 9.865 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.319 0.305 9.797 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.288 0.276 11.952 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.116 1.811 11.786 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.290 0.297 11.739 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.245 -0.883 12.505 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.537 0.240 13.737 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.004 1.201 15.120 1.00 0.00 H new ATOM 380 N LYS A 28 -3.781 2.371 8.568 1.00 0.00 N ATOM 381 CA LYS A 28 -3.495 3.578 7.804 1.00 0.00 C ATOM 382 C LYS A 28 -4.271 4.770 8.353 1.00 0.00 C ATOM 383 O LYS A 28 -4.955 4.664 9.371 1.00 0.00 O ATOM 384 CB LYS A 28 -3.853 3.354 6.335 1.00 0.00 C ATOM 385 CG LYS A 28 -2.878 2.449 5.598 1.00 0.00 C ATOM 386 CD LYS A 28 -2.991 1.006 6.066 1.00 0.00 C ATOM 387 CE LYS A 28 -4.426 0.512 6.023 1.00 0.00 C ATOM 388 NZ LYS A 28 -5.126 0.926 4.769 1.00 0.00 N ATOM 0 H LYS A 28 -4.729 2.013 8.453 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.431 3.797 7.891 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.852 2.922 6.276 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.893 4.319 5.829 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.071 2.501 4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.860 2.805 5.756 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.368 0.370 5.437 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.608 0.922 7.083 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.437 -0.575 6.102 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.968 0.900 6.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.015 0.394 4.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.335 1.944 4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.516 0.729 3.950 1.00 0.00 H new ATOM 402 N ASP A 29 -4.163 5.906 7.669 1.00 0.00 N ATOM 403 CA ASP A 29 -4.854 7.121 8.089 1.00 0.00 C ATOM 404 C ASP A 29 -6.086 7.374 7.226 1.00 0.00 C ATOM 405 O ASP A 29 -6.407 8.518 6.905 1.00 0.00 O ATOM 406 CB ASP A 29 -3.907 8.320 8.009 1.00 0.00 C ATOM 407 CG ASP A 29 -4.528 9.586 8.566 1.00 0.00 C ATOM 408 OD1 ASP A 29 -5.535 9.482 9.299 1.00 0.00 O ATOM 409 OD2 ASP A 29 -4.009 10.683 8.269 1.00 0.00 O ATOM 0 H ASP A 29 -3.604 6.010 6.822 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.178 6.988 9.121 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.993 8.095 8.559 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.622 8.485 6.970 1.00 0.00 H new ATOM 414 N GLY A 30 -6.773 6.298 6.852 1.00 0.00 N ATOM 415 CA GLY A 30 -7.962 6.423 6.030 1.00 0.00 C ATOM 416 C GLY A 30 -8.710 5.112 5.893 1.00 0.00 C ATOM 417 O GLY A 30 -9.917 5.050 6.127 1.00 0.00 O ATOM 0 H GLY A 30 -6.526 5.341 7.104 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.624 7.172 6.465 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.680 6.783 5.040 1.00 0.00 H new ATOM 421 N ARG A 31 -7.990 4.062 5.513 1.00 0.00 N ATOM 422 CA ARG A 31 -8.584 2.740 5.358 1.00 0.00 C ATOM 423 C ARG A 31 -7.822 1.713 6.179 1.00 0.00 C ATOM 424 O ARG A 31 -6.768 2.008 6.735 1.00 0.00 O ATOM 425 CB ARG A 31 -8.595 2.314 3.887 1.00 0.00 C ATOM 426 CG ARG A 31 -9.602 1.214 3.572 1.00 0.00 C ATOM 427 CD ARG A 31 -10.961 1.498 4.193 1.00 0.00 C ATOM 428 NE ARG A 31 -12.055 0.978 3.379 1.00 0.00 N ATOM 429 CZ ARG A 31 -12.329 -0.317 3.255 1.00 0.00 C ATOM 430 NH1 ARG A 31 -11.588 -1.216 3.888 1.00 0.00 N ATOM 431 NH2 ARG A 31 -13.341 -0.714 2.496 1.00 0.00 N ATOM 0 H ARG A 31 -6.992 4.102 5.306 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.612 2.794 5.716 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.816 3.184 3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.598 1.971 3.610 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.709 1.118 2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.226 0.260 3.941 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.005 1.052 5.187 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.084 2.574 4.320 1.00 0.00 H new ATOM 0 HE ARG A 31 -12.642 1.645 2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.807 -0.914 4.471 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.799 -2.209 3.792 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.911 -0.025 2.005 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.549 -1.708 2.403 1.00 0.00 H new ATOM 445 N ARG A 32 -8.380 0.516 6.269 1.00 0.00 N ATOM 446 CA ARG A 32 -7.779 -0.571 7.026 1.00 0.00 C ATOM 447 C ARG A 32 -7.479 -1.763 6.123 1.00 0.00 C ATOM 448 O ARG A 32 -8.348 -2.205 5.371 1.00 0.00 O ATOM 449 CB ARG A 32 -8.746 -1.005 8.119 1.00 0.00 C ATOM 450 CG ARG A 32 -10.028 -1.600 7.559 1.00 0.00 C ATOM 451 CD ARG A 32 -11.255 -1.074 8.285 1.00 0.00 C ATOM 452 NE ARG A 32 -12.427 -1.036 7.417 1.00 0.00 N ATOM 453 CZ ARG A 32 -13.587 -0.491 7.768 1.00 0.00 C ATOM 454 NH1 ARG A 32 -13.727 0.060 8.965 1.00 0.00 N ATOM 455 NH2 ARG A 32 -14.608 -0.496 6.921 1.00 0.00 N ATOM 0 H ARG A 32 -9.262 0.271 5.819 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.843 -0.220 7.460 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.258 -1.739 8.761 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.991 -0.147 8.745 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.105 -1.365 6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.993 -2.686 7.644 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.464 -1.705 9.149 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.051 -0.072 8.663 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.352 -1.451 6.488 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.944 0.066 9.618 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.618 0.478 9.233 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.503 -0.919 5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.498 -0.077 7.192 1.00 0.00 H new ATOM 469 N VAL A 33 -6.263 -2.303 6.205 1.00 0.00 N ATOM 470 CA VAL A 33 -5.916 -3.474 5.406 1.00 0.00 C ATOM 471 C VAL A 33 -5.608 -4.677 6.278 1.00 0.00 C ATOM 472 O VAL A 33 -4.504 -4.809 6.795 1.00 0.00 O ATOM 473 CB VAL A 33 -4.715 -3.236 4.469 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.765 -4.199 3.292 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.673 -1.799 3.982 1.00 0.00 C ATOM 0 H VAL A 33 -5.515 -1.955 6.805 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.798 -3.668 4.796 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.802 -3.422 5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.911 -4.020 2.639 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.732 -5.225 3.659 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.688 -4.043 2.734 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.815 -1.663 3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.589 -1.573 3.436 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.585 -1.128 4.836 1.00 0.00 H new ATOM 479 N GLU A 34 -6.578 -5.577 6.377 1.00 0.00 N ATOM 480 CA GLU A 34 -6.406 -6.835 7.093 1.00 0.00 C ATOM 481 C GLU A 34 -6.828 -7.969 6.178 1.00 0.00 C ATOM 482 O GLU A 34 -8.008 -8.100 5.854 1.00 0.00 O ATOM 483 CB GLU A 34 -7.245 -6.855 8.371 1.00 0.00 C ATOM 484 CG GLU A 34 -6.831 -5.807 9.393 1.00 0.00 C ATOM 485 CD GLU A 34 -6.312 -6.410 10.685 1.00 0.00 C ATOM 486 OE1 GLU A 34 -6.217 -7.652 10.768 1.00 0.00 O ATOM 487 OE2 GLU A 34 -5.998 -5.637 11.614 1.00 0.00 O ATOM 0 H GLU A 34 -7.503 -5.456 5.965 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.360 -6.948 7.379 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.292 -6.701 8.110 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.172 -7.842 8.827 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.059 -5.171 8.960 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.685 -5.167 9.615 1.00 0.00 H new ATOM 494 N PHE A 35 -5.865 -8.740 5.698 1.00 0.00 N ATOM 495 CA PHE A 35 -6.171 -9.773 4.724 1.00 0.00 C ATOM 496 C PHE A 35 -5.362 -11.042 4.927 1.00 0.00 C ATOM 497 O PHE A 35 -4.316 -11.036 5.576 1.00 0.00 O ATOM 498 CB PHE A 35 -5.922 -9.227 3.327 1.00 0.00 C ATOM 499 CG PHE A 35 -7.094 -8.455 2.797 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.418 -7.209 3.318 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.909 -9.003 1.826 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.516 -6.513 2.849 1.00 0.00 C ATOM 503 CE2 PHE A 35 -9.004 -8.310 1.348 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.308 -7.062 1.858 1.00 0.00 C ATOM 0 H PHE A 35 -4.882 -8.672 5.962 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.218 -10.044 4.856 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.043 -8.582 3.343 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.699 -10.053 2.652 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.806 -6.780 4.097 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.687 -9.985 1.436 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.755 -5.542 3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.622 -8.743 0.576 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.162 -6.517 1.483 1.00 0.00 H new ATOM 514 N THR A 36 -5.844 -12.122 4.322 1.00 0.00 N ATOM 515 CA THR A 36 -5.160 -13.403 4.380 1.00 0.00 C ATOM 516 C THR A 36 -4.882 -13.922 2.978 1.00 0.00 C ATOM 517 O THR A 36 -4.932 -13.167 2.008 1.00 0.00 O ATOM 518 CB THR A 36 -5.974 -14.418 5.175 1.00 0.00 C ATOM 519 OG1 THR A 36 -6.962 -15.025 4.360 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.665 -13.808 6.369 1.00 0.00 C ATOM 0 H THR A 36 -6.710 -12.133 3.784 1.00 0.00 H new ATOM 0 HA THR A 36 -4.208 -13.257 4.890 1.00 0.00 H new ATOM 0 HB THR A 36 -5.256 -15.159 5.527 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.471 -15.673 4.891 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.229 -14.578 6.896 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.921 -13.380 7.040 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.346 -13.025 6.035 1.00 0.00 H new ATOM 525 N ALA A 37 -4.587 -15.209 2.873 1.00 0.00 N ATOM 526 CA ALA A 37 -4.273 -15.809 1.584 1.00 0.00 C ATOM 527 C ALA A 37 -5.529 -16.314 0.877 1.00 0.00 C ATOM 528 O ALA A 37 -5.542 -17.415 0.326 1.00 0.00 O ATOM 529 CB ALA A 37 -3.277 -16.941 1.769 1.00 0.00 C ATOM 0 H ALA A 37 -4.558 -15.856 3.661 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.829 -15.039 0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.047 -17.385 0.801 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.362 -16.551 2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.706 -17.700 2.423 1.00 0.00 H new ATOM 535 N THR A 38 -6.580 -15.500 0.887 1.00 0.00 N ATOM 536 CA THR A 38 -7.832 -15.853 0.229 1.00 0.00 C ATOM 537 C THR A 38 -8.353 -14.675 -0.584 1.00 0.00 C ATOM 538 O THR A 38 -8.606 -14.794 -1.783 1.00 0.00 O ATOM 539 CB THR A 38 -8.875 -16.281 1.264 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.130 -15.232 2.181 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.462 -17.500 2.059 1.00 0.00 C ATOM 0 H THR A 38 -6.589 -14.589 1.345 1.00 0.00 H new ATOM 0 HA THR A 38 -7.645 -16.689 -0.445 1.00 0.00 H new ATOM 0 HB THR A 38 -9.769 -16.528 0.691 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.410 -15.195 2.845 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.245 -17.750 2.775 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.307 -18.340 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.536 -17.289 2.594 1.00 0.00 H new ATOM 546 N SER A 39 -8.489 -13.530 0.077 1.00 0.00 N ATOM 547 CA SER A 39 -8.937 -12.310 -0.581 1.00 0.00 C ATOM 548 C SER A 39 -7.751 -11.443 -0.995 1.00 0.00 C ATOM 549 O SER A 39 -7.913 -10.472 -1.734 1.00 0.00 O ATOM 550 CB SER A 39 -9.851 -11.513 0.351 1.00 0.00 C ATOM 551 OG SER A 39 -10.298 -12.311 1.433 1.00 0.00 O ATOM 0 H SER A 39 -8.294 -13.423 1.072 1.00 0.00 H new ATOM 0 HA SER A 39 -9.489 -12.595 -1.476 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.316 -10.643 0.733 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.709 -11.140 -0.208 1.00 0.00 H new ATOM 0 HG SER A 39 -10.879 -11.778 2.015 1.00 0.00 H new ATOM 557 N VAL A 40 -6.554 -11.796 -0.521 1.00 0.00 N ATOM 558 CA VAL A 40 -5.354 -11.030 -0.830 1.00 0.00 C ATOM 559 C VAL A 40 -5.266 -10.711 -2.323 1.00 0.00 C ATOM 560 O VAL A 40 -4.624 -9.742 -2.708 1.00 0.00 O ATOM 561 CB VAL A 40 -4.070 -11.759 -0.358 1.00 0.00 C ATOM 562 CG1 VAL A 40 -4.132 -13.232 -0.712 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.811 -11.120 -0.934 1.00 0.00 C ATOM 0 H VAL A 40 -6.394 -12.607 0.077 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.428 -10.091 -0.282 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.018 -11.662 0.726 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.222 -13.726 -0.373 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.995 -13.687 -0.226 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.224 -13.343 -1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.934 -11.660 -0.579 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.847 -11.162 -2.023 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.751 -10.080 -0.613 1.00 0.00 H new ATOM 567 N SER A 41 -5.877 -11.539 -3.165 1.00 0.00 N ATOM 568 CA SER A 41 -5.865 -11.280 -4.601 1.00 0.00 C ATOM 569 C SER A 41 -6.625 -9.992 -4.897 1.00 0.00 C ATOM 570 O SER A 41 -6.078 -9.042 -5.470 1.00 0.00 O ATOM 571 CB SER A 41 -6.494 -12.450 -5.359 1.00 0.00 C ATOM 572 OG SER A 41 -5.624 -13.568 -5.392 1.00 0.00 O ATOM 0 H SER A 41 -6.379 -12.382 -2.885 1.00 0.00 H new ATOM 0 HA SER A 41 -4.832 -11.170 -4.932 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.434 -12.731 -4.883 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.732 -12.141 -6.377 1.00 0.00 H new ATOM 0 HG SER A 41 -6.052 -14.301 -5.881 1.00 0.00 H new ATOM 578 N ASP A 42 -7.860 -9.932 -4.414 1.00 0.00 N ATOM 579 CA ASP A 42 -8.676 -8.737 -4.554 1.00 0.00 C ATOM 580 C ASP A 42 -7.987 -7.578 -3.859 1.00 0.00 C ATOM 581 O ASP A 42 -7.951 -6.446 -4.358 1.00 0.00 O ATOM 582 CB ASP A 42 -10.055 -8.969 -3.940 1.00 0.00 C ATOM 583 CG ASP A 42 -11.182 -8.575 -4.875 1.00 0.00 C ATOM 584 OD1 ASP A 42 -10.939 -7.755 -5.786 1.00 0.00 O ATOM 585 OD2 ASP A 42 -12.308 -9.085 -4.695 1.00 0.00 O ATOM 0 H ASP A 42 -8.317 -10.699 -3.921 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.800 -8.505 -5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.159 -10.021 -3.675 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.138 -8.398 -3.015 1.00 0.00 H new ATOM 590 N LEU A 43 -7.410 -7.885 -2.709 1.00 0.00 N ATOM 591 CA LEU A 43 -6.694 -6.901 -1.936 1.00 0.00 C ATOM 592 C LEU A 43 -5.478 -6.405 -2.698 1.00 0.00 C ATOM 593 O LEU A 43 -5.234 -5.202 -2.781 1.00 0.00 O ATOM 594 CB LEU A 43 -6.254 -7.506 -0.605 1.00 0.00 C ATOM 595 CG LEU A 43 -5.965 -6.511 0.528 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.876 -7.066 1.424 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.563 -5.143 -0.007 1.00 0.00 C ATOM 0 H LEU A 43 -7.428 -8.816 -2.293 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.359 -6.057 -1.749 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -7.030 -8.194 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.356 -8.099 -0.778 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.881 -6.377 1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.671 -6.359 2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.203 -8.015 1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.969 -7.224 0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.367 -4.469 0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.663 -5.240 -0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.371 -4.739 -0.618 1.00 0.00 H new ATOM 603 N LYS A 44 -4.726 -7.336 -3.284 1.00 0.00 N ATOM 604 CA LYS A 44 -3.527 -6.974 -4.020 1.00 0.00 C ATOM 605 C LYS A 44 -3.837 -5.894 -5.029 1.00 0.00 C ATOM 606 O LYS A 44 -3.020 -5.022 -5.268 1.00 0.00 O ATOM 607 CB LYS A 44 -2.894 -8.174 -4.719 1.00 0.00 C ATOM 608 CG LYS A 44 -1.382 -8.221 -4.556 1.00 0.00 C ATOM 609 CD LYS A 44 -0.995 -9.022 -3.331 1.00 0.00 C ATOM 610 CE LYS A 44 -1.119 -10.514 -3.587 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.321 -10.944 -4.769 1.00 0.00 N ATOM 0 H LYS A 44 -4.927 -8.336 -3.261 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.805 -6.599 -3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.327 -9.091 -4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.140 -8.142 -5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.930 -8.665 -5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.990 -7.208 -4.472 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.030 -8.783 -3.046 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.632 -8.740 -2.493 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.786 -11.062 -2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.167 -10.769 -3.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.950 -11.060 -5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.398 -10.224 -4.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.147 -11.849 -4.561 1.00 0.00 H new ATOM 625 N LYS A 45 -5.036 -5.932 -5.594 1.00 0.00 N ATOM 626 CA LYS A 45 -5.446 -4.872 -6.499 1.00 0.00 C ATOM 627 C LYS A 45 -5.494 -3.562 -5.723 1.00 0.00 C ATOM 628 O LYS A 45 -4.836 -2.586 -6.082 1.00 0.00 O ATOM 629 CB LYS A 45 -6.813 -5.180 -7.125 1.00 0.00 C ATOM 630 CG LYS A 45 -7.530 -3.965 -7.715 1.00 0.00 C ATOM 631 CD LYS A 45 -6.580 -3.040 -8.469 1.00 0.00 C ATOM 632 CE LYS A 45 -7.321 -2.232 -9.520 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.468 -1.947 -10.708 1.00 0.00 N ATOM 0 H LYS A 45 -5.727 -6.668 -5.446 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.726 -4.793 -7.314 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.679 -5.924 -7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.453 -5.630 -6.366 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.316 -4.303 -8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.015 -3.408 -6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.090 -2.366 -7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.796 -3.629 -8.945 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.211 -2.776 -9.835 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.660 -1.293 -9.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.012 -1.394 -11.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.631 -1.405 -10.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.165 -2.843 -11.141 1.00 0.00 H new ATOM 647 N TYR A 46 -6.239 -3.567 -4.623 1.00 0.00 N ATOM 648 CA TYR A 46 -6.353 -2.378 -3.788 1.00 0.00 C ATOM 649 C TYR A 46 -4.971 -1.949 -3.298 1.00 0.00 C ATOM 650 O TYR A 46 -4.587 -0.786 -3.436 1.00 0.00 O ATOM 651 CB TYR A 46 -7.311 -2.648 -2.610 1.00 0.00 C ATOM 652 CG TYR A 46 -7.080 -1.798 -1.370 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.646 -0.479 -1.467 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.304 -2.320 -0.104 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.425 0.285 -0.336 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.095 -1.560 1.031 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.655 -0.259 0.910 1.00 0.00 C ATOM 658 OH TYR A 46 -6.445 0.499 2.038 1.00 0.00 O ATOM 0 H TYR A 46 -6.768 -4.373 -4.291 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.769 -1.561 -4.377 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.334 -2.490 -2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.228 -3.698 -2.330 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.479 -0.045 -2.442 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.648 -3.339 -0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.074 1.302 -0.428 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.275 -1.983 2.008 1.00 0.00 H new ATOM 0 HH TYR A 46 -6.873 0.067 2.807 1.00 0.00 H new ATOM 668 N ILE A 47 -4.228 -2.890 -2.730 1.00 0.00 N ATOM 669 CA ILE A 47 -2.891 -2.602 -2.233 1.00 0.00 C ATOM 670 C ILE A 47 -1.969 -2.210 -3.392 1.00 0.00 C ATOM 671 O ILE A 47 -1.059 -1.398 -3.230 1.00 0.00 O ATOM 672 CB ILE A 47 -2.322 -3.788 -1.417 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.433 -3.261 -0.292 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.572 -4.787 -2.292 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.204 -2.809 0.931 1.00 0.00 C ATOM 0 H ILE A 47 -4.528 -3.856 -2.603 1.00 0.00 H new ATOM 0 HA ILE A 47 -2.952 -1.755 -1.550 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.162 -4.331 -0.983 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.730 -4.041 0.000 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.843 -2.425 -0.668 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.192 -5.600 -1.673 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.248 -5.190 -3.046 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.738 -4.286 -2.784 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.507 -2.448 1.687 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.887 -2.006 0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.773 -3.647 1.333 1.00 0.00 H new ATOM 679 N ALA A 48 -2.225 -2.789 -4.565 1.00 0.00 N ATOM 680 CA ALA A 48 -1.450 -2.473 -5.759 1.00 0.00 C ATOM 681 C ALA A 48 -1.621 -1.003 -6.101 1.00 0.00 C ATOM 682 O ALA A 48 -0.672 -0.322 -6.488 1.00 0.00 O ATOM 683 CB ALA A 48 -1.869 -3.340 -6.936 1.00 0.00 C ATOM 0 H ALA A 48 -2.963 -3.478 -4.711 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.400 -2.680 -5.553 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.272 -3.080 -7.810 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.712 -4.390 -6.689 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.924 -3.173 -7.154 1.00 0.00 H new ATOM 689 N GLU A 49 -2.847 -0.515 -5.955 1.00 0.00 N ATOM 690 CA GLU A 49 -3.110 0.899 -6.142 1.00 0.00 C ATOM 691 C GLU A 49 -2.272 1.670 -5.128 1.00 0.00 C ATOM 692 O GLU A 49 -1.753 2.754 -5.395 1.00 0.00 O ATOM 693 CB GLU A 49 -4.604 1.200 -5.953 1.00 0.00 C ATOM 694 CG GLU A 49 -4.918 2.667 -5.724 1.00 0.00 C ATOM 695 CD GLU A 49 -4.681 3.103 -4.292 1.00 0.00 C ATOM 696 OE1 GLU A 49 -4.428 2.226 -3.439 1.00 0.00 O ATOM 697 OE2 GLU A 49 -4.750 4.320 -4.022 1.00 0.00 O ATOM 0 H GLU A 49 -3.664 -1.074 -5.710 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.843 1.201 -7.155 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.147 0.857 -6.834 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.975 0.624 -5.105 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.304 3.273 -6.390 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.958 2.857 -5.989 1.00 0.00 H new ATOM 704 N LEU A 50 -2.101 1.046 -3.978 1.00 0.00 N ATOM 705 CA LEU A 50 -1.324 1.605 -2.896 1.00 0.00 C ATOM 706 C LEU A 50 0.155 1.699 -3.248 1.00 0.00 C ATOM 707 O LEU A 50 0.732 2.786 -3.256 1.00 0.00 O ATOM 708 CB LEU A 50 -1.502 0.728 -1.671 1.00 0.00 C ATOM 709 CG LEU A 50 -1.568 1.484 -0.368 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.354 2.377 -0.230 1.00 0.00 C ATOM 711 CD2 LEU A 50 -2.845 2.292 -0.308 1.00 0.00 C ATOM 0 H LEU A 50 -2.501 0.131 -3.770 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.678 2.618 -2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.416 0.146 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.676 0.018 -1.624 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.570 0.778 0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.407 2.921 0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.550 1.768 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.329 3.087 -1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.887 2.836 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.867 3.000 -1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.703 1.623 -0.380 1.00 0.00 H new ATOM 717 N GLU A 51 0.771 0.553 -3.525 1.00 0.00 N ATOM 718 CA GLU A 51 2.194 0.519 -3.846 1.00 0.00 C ATOM 719 C GLU A 51 2.538 1.557 -4.912 1.00 0.00 C ATOM 720 O GLU A 51 3.599 2.177 -4.861 1.00 0.00 O ATOM 721 CB GLU A 51 2.617 -0.875 -4.310 1.00 0.00 C ATOM 722 CG GLU A 51 1.709 -1.466 -5.367 1.00 0.00 C ATOM 723 CD GLU A 51 2.012 -0.943 -6.757 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.025 -0.230 -6.916 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.237 -1.247 -7.687 1.00 0.00 O ATOM 0 H GLU A 51 0.311 -0.357 -3.534 1.00 0.00 H new ATOM 0 HA GLU A 51 2.744 0.762 -2.937 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.633 -0.825 -4.703 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.641 -1.543 -3.449 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.810 -2.551 -5.362 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.672 -1.241 -5.117 1.00 0.00 H new ATOM 732 N VAL A 52 1.630 1.759 -5.868 1.00 0.00 N ATOM 733 CA VAL A 52 1.850 2.754 -6.910 1.00 0.00 C ATOM 734 C VAL A 52 1.788 4.149 -6.333 1.00 0.00 C ATOM 735 O VAL A 52 2.468 5.065 -6.793 1.00 0.00 O ATOM 736 CB VAL A 52 0.858 2.610 -8.088 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.546 3.068 -7.715 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.364 3.369 -9.304 1.00 0.00 C ATOM 0 H VAL A 52 0.747 1.253 -5.940 1.00 0.00 H new ATOM 0 HA VAL A 52 2.848 2.577 -7.311 1.00 0.00 H new ATOM 0 HB VAL A 52 0.796 1.550 -8.333 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.208 2.949 -8.573 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -0.916 2.467 -6.885 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.520 4.117 -7.420 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.654 3.257 -10.124 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.469 4.425 -9.056 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.332 2.969 -9.605 1.00 0.00 H new ATOM 742 N GLN A 53 1.019 4.276 -5.275 1.00 0.00 N ATOM 743 CA GLN A 53 0.892 5.540 -4.580 1.00 0.00 C ATOM 744 C GLN A 53 2.157 5.825 -3.758 1.00 0.00 C ATOM 745 O GLN A 53 3.157 6.282 -4.309 1.00 0.00 O ATOM 746 CB GLN A 53 -0.374 5.539 -3.715 1.00 0.00 C ATOM 747 CG GLN A 53 -1.649 5.323 -4.514 1.00 0.00 C ATOM 748 CD GLN A 53 -2.413 6.611 -4.754 1.00 0.00 C ATOM 749 OE1 GLN A 53 -2.535 7.071 -5.889 1.00 0.00 O ATOM 750 NE2 GLN A 53 -2.929 7.202 -3.682 1.00 0.00 N ATOM 0 H GLN A 53 0.469 3.516 -4.874 1.00 0.00 H new ATOM 0 HA GLN A 53 0.791 6.346 -5.306 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.289 4.757 -2.961 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.443 6.488 -3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.400 4.869 -5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.290 4.618 -3.985 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.803 6.785 -2.760 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.451 8.073 -3.781 1.00 0.00 H new ATOM 757 N THR A 54 2.120 5.515 -2.462 1.00 0.00 N ATOM 758 CA THR A 54 3.271 5.687 -1.574 1.00 0.00 C ATOM 759 C THR A 54 3.825 7.112 -1.612 1.00 0.00 C ATOM 760 O THR A 54 3.630 7.847 -2.578 1.00 0.00 O ATOM 761 CB THR A 54 4.363 4.680 -1.928 1.00 0.00 C ATOM 762 OG1 THR A 54 4.760 4.810 -3.282 1.00 0.00 O ATOM 763 CG2 THR A 54 3.921 3.252 -1.709 1.00 0.00 C ATOM 0 H THR A 54 1.293 5.138 -1.998 1.00 0.00 H new ATOM 0 HA THR A 54 2.928 5.504 -0.556 1.00 0.00 H new ATOM 0 HB THR A 54 5.198 4.903 -1.264 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.494 5.691 -3.618 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.733 2.575 -1.975 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.658 3.109 -0.661 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.053 3.040 -2.333 1.00 0.00 H new ATOM 768 N GLY A 55 4.498 7.505 -0.530 1.00 0.00 N ATOM 769 CA GLY A 55 5.079 8.838 -0.448 1.00 0.00 C ATOM 770 C GLY A 55 4.165 9.924 -0.990 1.00 0.00 C ATOM 771 O GLY A 55 4.635 10.948 -1.487 1.00 0.00 O ATOM 0 H GLY A 55 4.651 6.922 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.319 9.059 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.018 8.853 -1.001 1.00 0.00 H new ATOM 775 N MET A 56 2.859 9.697 -0.904 1.00 0.00 N ATOM 776 CA MET A 56 1.883 10.663 -1.395 1.00 0.00 C ATOM 777 C MET A 56 1.893 11.928 -0.544 1.00 0.00 C ATOM 778 O MET A 56 1.552 11.896 0.638 1.00 0.00 O ATOM 779 CB MET A 56 0.482 10.047 -1.397 1.00 0.00 C ATOM 780 CG MET A 56 -0.462 10.685 -2.404 1.00 0.00 C ATOM 781 SD MET A 56 0.169 10.618 -4.091 1.00 0.00 S ATOM 782 CE MET A 56 0.855 8.964 -4.131 1.00 0.00 C ATOM 0 H MET A 56 2.452 8.854 -0.499 1.00 0.00 H new ATOM 0 HA MET A 56 2.157 10.932 -2.415 1.00 0.00 H new ATOM 0 HB2 MET A 56 0.563 8.981 -1.612 1.00 0.00 H new ATOM 0 HB3 MET A 56 0.052 10.139 -0.400 1.00 0.00 H new ATOM 0 HG2 MET A 56 -1.427 10.180 -2.361 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.634 11.725 -2.126 1.00 0.00 H new ATOM 0 HE1 MET A 56 0.942 8.631 -5.165 1.00 0.00 H new ATOM 0 HE2 MET A 56 1.841 8.968 -3.667 1.00 0.00 H new ATOM 0 HE3 MET A 56 0.200 8.285 -3.585 1.00 0.00 H new ATOM 792 N THR A 57 2.288 13.041 -1.153 1.00 0.00 N ATOM 793 CA THR A 57 2.346 14.319 -0.450 1.00 0.00 C ATOM 794 C THR A 57 1.112 15.162 -0.750 1.00 0.00 C ATOM 795 O THR A 57 0.946 15.663 -1.862 1.00 0.00 O ATOM 796 CB THR A 57 3.610 15.084 -0.847 1.00 0.00 C ATOM 797 OG1 THR A 57 4.746 14.241 -0.783 1.00 0.00 O ATOM 798 CG2 THR A 57 3.880 16.290 0.027 1.00 0.00 C ATOM 0 H THR A 57 2.573 13.085 -2.131 1.00 0.00 H new ATOM 0 HA THR A 57 2.372 14.116 0.621 1.00 0.00 H new ATOM 0 HB THR A 57 3.432 15.429 -1.866 1.00 0.00 H new ATOM 0 HG1 THR A 57 5.544 14.747 -1.042 1.00 0.00 H new ATOM 0 HG21 THR A 57 4.790 16.786 -0.309 1.00 0.00 H new ATOM 0 HG22 THR A 57 3.042 16.984 -0.041 1.00 0.00 H new ATOM 0 HG23 THR A 57 4.002 15.969 1.062 1.00 0.00 H new ATOM 803 N GLN A 58 0.249 15.316 0.249 1.00 0.00 N ATOM 804 CA GLN A 58 -0.970 16.099 0.089 1.00 0.00 C ATOM 805 C GLN A 58 -0.648 17.575 -0.116 1.00 0.00 C ATOM 806 O GLN A 58 -1.152 18.199 -1.048 1.00 99.99 O ATOM 807 CB GLN A 58 -1.785 15.575 -1.094 1.00 0.00 C ATOM 808 CG GLN A 58 -1.818 14.057 -1.183 1.00 0.00 C ATOM 809 CD GLN A 58 -2.701 13.430 -0.121 1.00 0.00 C ATOM 810 OE1 GLN A 58 -3.140 14.100 0.814 1.00 0.00 O ATOM 811 NE2 GLN A 58 -2.966 12.136 -0.261 1.00 0.00 N ATOM 0 H GLN A 58 0.371 14.909 1.176 1.00 0.00 H new ATOM 0 HA GLN A 58 -1.558 15.998 1.001 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -2.806 15.949 -1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -1.369 15.976 -2.018 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -2.177 13.762 -2.169 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -0.804 13.669 -1.083 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -2.581 11.619 -1.052 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -3.555 11.659 0.422 1.00 0.00 H new TER 818 GLN A 58