USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 555 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 65 ASN : amide:sc= -0.522 K(o=-0.52,f=-5.1!) USER MOD Set 1.2: A 67 HIS : no HD1:sc= 0 X(o=-0.52,f=-0.52) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0.186 USER MOD Set 2.2: A 34 ASN : amide:sc= -0.382 K(o=-0.2,f=-5.7!) USER MOD Set 3.1: A 9 HIS :FLIP no HD1:sc= 0.218 F(o=-0.12,f=0.55) USER MOD Set 3.2: A 71 TYR OH : rot -69:sc= 0.33 USER MOD Set 4.1: A 4 HIS : no HE2:sc= 0.807 K(o=0.81,f=-2.9!) USER MOD Set 4.2: A 6 TYR OH : rot 30:sc= 0 USER MOD Set 5.1: A 1 MET CE :methyl -163:sc= -0.0867 (180deg=-0.435) USER MOD Set 5.2: A -1 GLN N :NH3+ -112:sc= 0.652 (180deg=-1.23!) USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A -1 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= 0.342 (180deg=0.195) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0467 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0375 USER MOD Single : A 20 SER OG : rot -39:sc= 0.526 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.013 USER MOD Single : A 26 SER OG : rot -140:sc= -0.907 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 31 HIS : no HD1:sc= -0.238 X(o=-0.24,f=-0.24) USER MOD Single : A 38 ASN :FLIP amide:sc= 0.714 F(o=0,f=0.71) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0.676 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 50 HIS :FLIP no HE2:sc= -0.0112 F(o=-1.8,f=-0.011) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.256 USER MOD Single : A 59 GLN : amide:sc= 0.198 X(o=0.2,f=0) USER MOD Single : A 68 TYR OH : rot -15:sc= 1.01 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 72 HIS : no HD1:sc= 0.533 K(o=0.53,f=-5.8!) USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.0216 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A -1 -5.611 12.756 -1.283 1.00 0.00 N ATOM 2 CA GLN A -1 -5.884 13.570 -2.486 1.00 0.00 C ATOM 3 C GLN A -1 -4.800 13.346 -3.530 1.00 0.00 C ATOM 4 O GLN A -1 -3.608 13.417 -3.220 1.00 0.00 O ATOM 5 CB GLN A -1 -5.964 15.053 -2.125 1.00 0.00 C ATOM 6 CG GLN A -1 -7.094 15.389 -1.165 1.00 0.00 C ATOM 7 CD GLN A -1 -7.180 16.872 -0.868 1.00 0.00 C ATOM 8 OE1 GLN A -1 -6.830 17.705 -1.705 1.00 0.00 O ATOM 9 NE2 GLN A -1 -7.643 17.212 0.323 1.00 0.00 N ATOM 0 H1 GLN A -1 -6.333 12.012 -1.196 1.00 0.00 H new ATOM 0 H2 GLN A -1 -4.671 12.318 -1.366 1.00 0.00 H new ATOM 0 H3 GLN A -1 -5.637 13.364 -0.439 1.00 0.00 H new ATOM 0 HA GLN A -1 -6.844 13.261 -2.900 1.00 0.00 H new ATOM 0 HB2 GLN A -1 -5.018 15.361 -1.680 1.00 0.00 H new ATOM 0 HB3 GLN A -1 -6.091 15.634 -3.039 1.00 0.00 H new ATOM 0 HG2 GLN A -1 -8.040 15.051 -1.589 1.00 0.00 H new ATOM 0 HG3 GLN A -1 -6.949 14.843 -0.233 1.00 0.00 H new ATOM 0 HE21 GLN A -1 -7.922 16.490 0.987 1.00 0.00 H new ATOM 0 HE22 GLN A -1 -7.721 18.197 0.578 1.00 0.00 H new ATOM 20 N SER A 0 -5.226 13.066 -4.757 1.00 0.00 N ATOM 21 CA SER A 0 -4.316 12.841 -5.874 1.00 0.00 C ATOM 22 C SER A 0 -3.469 11.588 -5.656 1.00 0.00 C ATOM 23 O SER A 0 -2.251 11.598 -5.836 1.00 0.00 O ATOM 24 CB SER A 0 -3.435 14.070 -6.107 1.00 0.00 C ATOM 25 OG SER A 0 -4.233 15.210 -6.387 1.00 0.00 O ATOM 0 H SER A 0 -6.212 12.989 -5.005 1.00 0.00 H new ATOM 0 HA SER A 0 -4.915 12.678 -6.770 1.00 0.00 H new ATOM 0 HB2 SER A 0 -2.821 14.257 -5.226 1.00 0.00 H new ATOM 0 HB3 SER A 0 -2.753 13.884 -6.937 1.00 0.00 H new ATOM 0 HG SER A 0 -3.654 15.987 -6.532 1.00 0.00 H new ATOM 31 N MET A 1 -4.130 10.513 -5.257 1.00 0.00 N ATOM 32 CA MET A 1 -3.485 9.215 -5.149 1.00 0.00 C ATOM 33 C MET A 1 -4.200 8.226 -6.053 1.00 0.00 C ATOM 34 O MET A 1 -5.406 8.340 -6.286 1.00 0.00 O ATOM 35 CB MET A 1 -3.498 8.700 -3.707 1.00 0.00 C ATOM 36 CG MET A 1 -2.770 9.603 -2.723 1.00 0.00 C ATOM 37 SD MET A 1 -2.728 8.927 -1.050 1.00 0.00 S ATOM 38 CE MET A 1 -4.472 8.916 -0.638 1.00 0.00 C ATOM 0 H MET A 1 -5.118 10.515 -5.002 1.00 0.00 H new ATOM 0 HA MET A 1 -2.445 9.321 -5.456 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.532 8.584 -3.382 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.043 7.710 -3.681 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.749 9.763 -3.071 1.00 0.00 H new ATOM 0 HG3 MET A 1 -3.257 10.578 -2.704 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.590 8.818 0.441 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.930 9.848 -0.970 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.958 8.076 -1.134 1.00 0.00 H new ATOM 48 N ALA A 2 -3.458 7.266 -6.565 1.00 0.00 N ATOM 49 CA ALA A 2 -4.014 6.284 -7.478 1.00 0.00 C ATOM 50 C ALA A 2 -3.908 4.895 -6.885 1.00 0.00 C ATOM 51 O ALA A 2 -4.904 4.189 -6.719 1.00 0.00 O ATOM 52 CB ALA A 2 -3.307 6.354 -8.823 1.00 0.00 C ATOM 0 H ALA A 2 -2.465 7.143 -6.365 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.069 6.508 -7.635 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.734 5.612 -9.498 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.435 7.349 -9.250 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.245 6.151 -8.687 1.00 0.00 H new ATOM 58 N LEU A 3 -2.694 4.522 -6.554 1.00 0.00 N ATOM 59 CA LEU A 3 -2.421 3.237 -5.937 1.00 0.00 C ATOM 60 C LEU A 3 -1.828 3.466 -4.559 1.00 0.00 C ATOM 61 O LEU A 3 -1.212 4.500 -4.306 1.00 0.00 O ATOM 62 CB LEU A 3 -1.446 2.398 -6.782 1.00 0.00 C ATOM 63 CG LEU A 3 -2.012 1.804 -8.079 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.292 2.888 -9.105 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.051 0.773 -8.647 1.00 0.00 C ATOM 0 H LEU A 3 -1.865 5.098 -6.703 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.359 2.686 -5.863 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.589 3.022 -7.036 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.074 1.581 -6.165 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.957 1.315 -7.843 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.692 2.436 -10.012 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.018 3.593 -8.701 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.367 3.415 -9.340 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.464 0.359 -9.567 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.093 1.247 -8.860 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.906 -0.028 -7.922 1.00 0.00 H new ATOM 77 N HIS A 4 -2.013 2.516 -3.666 1.00 0.00 N ATOM 78 CA HIS A 4 -1.452 2.640 -2.333 1.00 0.00 C ATOM 79 C HIS A 4 -0.122 1.925 -2.280 1.00 0.00 C ATOM 80 O HIS A 4 -0.039 0.719 -2.516 1.00 0.00 O ATOM 81 CB HIS A 4 -2.374 2.057 -1.270 1.00 0.00 C ATOM 82 CG HIS A 4 -3.646 2.816 -1.056 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.696 2.314 -0.326 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.033 4.045 -1.471 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.674 3.198 -0.299 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.301 4.261 -0.990 1.00 0.00 N ATOM 0 H HIS A 4 -2.540 1.659 -3.833 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.326 3.702 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.621 1.032 -1.546 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.832 2.010 -0.325 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.716 1.399 0.125 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.451 4.730 -2.070 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.622 3.074 0.204 1.00 0.00 H new ATOM 95 N TYR A 5 0.898 2.669 -1.932 1.00 0.00 N ATOM 96 CA TYR A 5 2.254 2.151 -1.907 1.00 0.00 C ATOM 97 C TYR A 5 2.622 1.693 -0.510 1.00 0.00 C ATOM 98 O TYR A 5 2.532 2.462 0.445 1.00 0.00 O ATOM 99 CB TYR A 5 3.251 3.218 -2.367 1.00 0.00 C ATOM 100 CG TYR A 5 3.436 3.334 -3.866 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.449 2.944 -4.760 1.00 0.00 C ATOM 102 CD2 TYR A 5 4.621 3.840 -4.382 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.641 3.053 -6.125 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.820 3.952 -5.740 1.00 0.00 C ATOM 105 CZ TYR A 5 3.827 3.557 -6.611 1.00 0.00 C ATOM 106 OH TYR A 5 4.024 3.660 -7.971 1.00 0.00 O ATOM 0 H TYR A 5 0.818 3.648 -1.658 1.00 0.00 H new ATOM 0 HA TYR A 5 2.299 1.302 -2.589 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.925 4.185 -1.983 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.219 3.005 -1.914 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.517 2.549 -4.384 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.402 4.152 -3.705 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.863 2.744 -6.808 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.750 4.348 -6.121 1.00 0.00 H new ATOM 0 HH TYR A 5 4.912 4.036 -8.145 1.00 0.00 H new ATOM 116 N TYR A 6 3.021 0.443 -0.396 1.00 0.00 N ATOM 117 CA TYR A 6 3.519 -0.089 0.858 1.00 0.00 C ATOM 118 C TYR A 6 4.860 -0.751 0.601 1.00 0.00 C ATOM 119 O TYR A 6 5.017 -1.473 -0.380 1.00 0.00 O ATOM 120 CB TYR A 6 2.524 -1.084 1.454 1.00 0.00 C ATOM 121 CG TYR A 6 1.135 -0.510 1.616 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.815 0.291 2.703 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.146 -0.764 0.675 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.453 0.822 2.847 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.122 -0.238 0.813 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.417 0.554 1.900 1.00 0.00 C ATOM 127 OH TYR A 6 -2.684 1.081 2.039 1.00 0.00 O ATOM 0 H TYR A 6 3.010 -0.229 -1.163 1.00 0.00 H new ATOM 0 HA TYR A 6 3.643 0.718 1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.474 -1.965 0.815 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.889 -1.416 2.426 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.568 0.503 3.448 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.373 -1.384 -0.180 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.687 1.444 3.698 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.880 -0.446 0.072 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.632 1.935 2.516 1.00 0.00 H new ATOM 137 N CYS A 7 5.836 -0.485 1.449 1.00 0.00 N ATOM 138 CA CYS A 7 7.183 -0.940 1.172 1.00 0.00 C ATOM 139 C CYS A 7 7.390 -2.390 1.523 1.00 0.00 C ATOM 140 O CYS A 7 6.993 -2.858 2.591 1.00 0.00 O ATOM 141 CB CYS A 7 8.237 -0.119 1.897 1.00 0.00 C ATOM 142 SG CYS A 7 9.885 -0.435 1.190 1.00 0.00 S ATOM 0 H CYS A 7 5.724 0.034 2.320 1.00 0.00 H new ATOM 0 HA CYS A 7 7.301 -0.811 0.096 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.998 0.942 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.235 -0.369 2.958 1.00 0.00 H new ATOM 147 N ARG A 8 8.053 -3.087 0.619 1.00 0.00 N ATOM 148 CA ARG A 8 8.490 -4.429 0.885 1.00 0.00 C ATOM 149 C ARG A 8 9.572 -4.392 1.959 1.00 0.00 C ATOM 150 O ARG A 8 10.544 -3.640 1.859 1.00 0.00 O ATOM 151 CB ARG A 8 8.981 -5.115 -0.404 1.00 0.00 C ATOM 152 CG ARG A 8 10.229 -4.500 -1.025 1.00 0.00 C ATOM 153 CD ARG A 8 11.499 -5.160 -0.504 1.00 0.00 C ATOM 154 NE ARG A 8 12.699 -4.489 -0.987 1.00 0.00 N ATOM 155 CZ ARG A 8 13.940 -4.911 -0.741 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.145 -5.992 0.000 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.979 -4.249 -1.230 1.00 0.00 N ATOM 0 H ARG A 8 8.298 -2.737 -0.307 1.00 0.00 H new ATOM 0 HA ARG A 8 7.653 -5.023 1.252 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.181 -6.164 -0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.177 -5.090 -1.140 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.184 -4.602 -2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.257 -3.433 -0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.492 -5.151 0.586 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.518 -6.205 -0.814 1.00 0.00 H new ATOM 0 HE ARG A 8 12.583 -3.645 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.351 -6.505 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.096 -6.311 0.185 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.831 -3.414 -1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.927 -4.575 -1.040 1.00 0.00 H new ATOM 171 N HIS A 9 9.309 -5.118 3.028 1.00 0.00 N ATOM 172 CA HIS A 9 10.270 -5.353 4.117 1.00 0.00 C ATOM 173 C HIS A 9 10.233 -4.221 5.144 1.00 0.00 C ATOM 174 O HIS A 9 10.854 -4.308 6.201 1.00 0.00 O ATOM 175 CB HIS A 9 11.699 -5.563 3.580 1.00 0.00 C ATOM 176 CG HIS A 9 12.701 -5.945 4.631 1.00 0.00 C ATOM 177 ND1 HIS A 9 12.722 -6.985 5.496 1.00 0.00 N flip ATOM 178 CD2 HIS A 9 13.844 -5.218 4.887 1.00 0.00 C flip ATOM 179 CE1 HIS A 9 13.864 -6.868 6.247 1.00 0.00 C flip ATOM 180 NE2 HIS A 9 14.524 -5.794 5.860 1.00 0.00 N flip ATOM 0 H HIS A 9 8.409 -5.574 3.178 1.00 0.00 H new ATOM 0 HA HIS A 9 9.969 -6.273 4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.677 -6.339 2.815 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.031 -4.646 3.094 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.138 -4.316 4.371 1.00 0.00 H new ATOM 0 HE1 HIS A 9 14.173 -7.546 7.029 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.409 -5.465 6.247 1.00 0.00 H new ATOM 189 N CYS A 10 9.498 -3.165 4.840 1.00 0.00 N ATOM 190 CA CYS A 10 9.324 -2.079 5.794 1.00 0.00 C ATOM 191 C CYS A 10 7.867 -1.958 6.207 1.00 0.00 C ATOM 192 O CYS A 10 7.553 -1.764 7.377 1.00 0.00 O ATOM 193 CB CYS A 10 9.784 -0.748 5.207 1.00 0.00 C ATOM 194 SG CYS A 10 11.486 -0.727 4.639 1.00 0.00 S ATOM 0 H CYS A 10 9.016 -3.035 3.950 1.00 0.00 H new ATOM 0 HA CYS A 10 9.935 -2.313 6.666 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.133 -0.491 4.371 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.657 0.029 5.961 1.00 0.00 H new ATOM 199 N GLY A 11 6.980 -2.087 5.231 1.00 0.00 N ATOM 200 CA GLY A 11 5.573 -1.880 5.481 1.00 0.00 C ATOM 201 C GLY A 11 5.194 -0.417 5.388 1.00 0.00 C ATOM 202 O GLY A 11 4.014 -0.069 5.478 1.00 0.00 O ATOM 0 H GLY A 11 7.213 -2.332 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.988 -2.453 4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.320 -2.259 6.471 1.00 0.00 H new ATOM 206 N VAL A 12 6.198 0.445 5.198 1.00 0.00 N ATOM 207 CA VAL A 12 5.969 1.875 5.145 1.00 0.00 C ATOM 208 C VAL A 12 5.090 2.264 3.978 1.00 0.00 C ATOM 209 O VAL A 12 5.291 1.822 2.847 1.00 0.00 O ATOM 210 CB VAL A 12 7.277 2.704 5.145 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.295 2.160 4.175 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.996 4.145 4.798 1.00 0.00 C ATOM 0 H VAL A 12 7.173 0.169 5.079 1.00 0.00 H new ATOM 0 HA VAL A 12 5.441 2.118 6.067 1.00 0.00 H new ATOM 0 HB VAL A 12 7.687 2.636 6.153 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.195 2.774 4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.544 1.134 4.446 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.882 2.178 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.929 4.709 4.804 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.545 4.199 3.807 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.311 4.569 5.532 1.00 0.00 H new ATOM 222 N LYS A 13 4.099 3.078 4.291 1.00 0.00 N ATOM 223 CA LYS A 13 3.159 3.576 3.313 1.00 0.00 C ATOM 224 C LYS A 13 3.830 4.673 2.502 1.00 0.00 C ATOM 225 O LYS A 13 3.872 5.832 2.914 1.00 0.00 O ATOM 226 CB LYS A 13 1.897 4.111 4.002 1.00 0.00 C ATOM 227 CG LYS A 13 1.159 3.092 4.869 1.00 0.00 C ATOM 228 CD LYS A 13 1.875 2.823 6.187 1.00 0.00 C ATOM 229 CE LYS A 13 1.104 1.854 7.072 1.00 0.00 C ATOM 230 NZ LYS A 13 1.134 0.460 6.549 1.00 0.00 N ATOM 0 H LYS A 13 3.925 3.413 5.239 1.00 0.00 H new ATOM 0 HA LYS A 13 2.858 2.765 2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.173 4.963 4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.213 4.481 3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.152 3.455 5.073 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.055 2.157 4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.866 2.417 5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.018 3.763 6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.525 1.871 8.077 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.069 2.186 7.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.924 -0.205 7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.422 0.356 5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.077 0.254 6.162 1.00 0.00 H new ATOM 244 N VAL A 14 4.364 4.290 1.356 1.00 0.00 N ATOM 245 CA VAL A 14 5.195 5.179 0.561 1.00 0.00 C ATOM 246 C VAL A 14 4.349 6.243 -0.136 1.00 0.00 C ATOM 247 O VAL A 14 4.756 7.396 -0.241 1.00 0.00 O ATOM 248 CB VAL A 14 6.019 4.413 -0.509 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.391 5.041 -0.679 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.162 2.934 -0.174 1.00 0.00 C ATOM 0 H VAL A 14 4.236 3.362 0.952 1.00 0.00 H new ATOM 0 HA VAL A 14 5.887 5.654 1.257 1.00 0.00 H new ATOM 0 HB VAL A 14 5.470 4.488 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.953 4.490 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.280 6.078 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.927 5.007 0.270 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.746 2.440 -0.951 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.669 2.825 0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.174 2.477 -0.116 1.00 0.00 H new ATOM 260 N GLY A 15 3.164 5.857 -0.589 1.00 0.00 N ATOM 261 CA GLY A 15 2.336 6.771 -1.356 1.00 0.00 C ATOM 262 C GLY A 15 1.188 7.337 -0.550 1.00 0.00 C ATOM 263 O GLY A 15 0.942 8.542 -0.561 1.00 0.00 O ATOM 0 H GLY A 15 2.761 4.932 -0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.953 7.590 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.940 6.251 -2.228 1.00 0.00 H new ATOM 267 N SER A 16 0.487 6.469 0.156 1.00 0.00 N ATOM 268 CA SER A 16 -0.652 6.879 0.951 1.00 0.00 C ATOM 269 C SER A 16 -0.210 7.306 2.348 1.00 0.00 C ATOM 270 O SER A 16 -0.299 6.543 3.311 1.00 0.00 O ATOM 271 CB SER A 16 -1.666 5.737 1.008 1.00 0.00 C ATOM 272 OG SER A 16 -1.008 4.482 1.096 1.00 0.00 O ATOM 0 H SER A 16 0.690 5.470 0.194 1.00 0.00 H new ATOM 0 HA SER A 16 -1.127 7.743 0.486 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.322 5.870 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.297 5.760 0.119 1.00 0.00 H new ATOM 0 HG SER A 16 -1.675 3.765 1.133 1.00 0.00 H new ATOM 278 N LEU A 17 0.264 8.541 2.447 1.00 0.00 N ATOM 279 CA LEU A 17 0.773 9.068 3.701 1.00 0.00 C ATOM 280 C LEU A 17 -0.267 9.974 4.316 1.00 0.00 C ATOM 281 O LEU A 17 -0.261 10.235 5.517 1.00 0.00 O ATOM 282 CB LEU A 17 2.082 9.839 3.492 1.00 0.00 C ATOM 283 CG LEU A 17 1.956 11.197 2.787 1.00 0.00 C ATOM 284 CD1 LEU A 17 3.212 12.012 3.000 1.00 0.00 C ATOM 285 CD2 LEU A 17 1.699 11.030 1.297 1.00 0.00 C ATOM 0 H LEU A 17 0.305 9.198 1.668 1.00 0.00 H new ATOM 0 HA LEU A 17 0.982 8.233 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.546 9.999 4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.761 9.213 2.914 1.00 0.00 H new ATOM 0 HG LEU A 17 1.104 11.719 3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.112 12.973 2.496 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.363 12.176 4.067 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.068 11.475 2.591 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.615 12.011 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.525 10.482 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.772 10.477 1.147 1.00 0.00 H new ATOM 297 N GLU A 18 -1.160 10.446 3.461 1.00 0.00 N ATOM 298 CA GLU A 18 -2.279 11.268 3.889 1.00 0.00 C ATOM 299 C GLU A 18 -3.179 10.482 4.829 1.00 0.00 C ATOM 300 O GLU A 18 -3.832 11.038 5.711 1.00 0.00 O ATOM 301 CB GLU A 18 -3.086 11.754 2.687 1.00 0.00 C ATOM 302 CG GLU A 18 -2.318 12.683 1.765 1.00 0.00 C ATOM 303 CD GLU A 18 -3.146 13.122 0.577 1.00 0.00 C ATOM 304 OE1 GLU A 18 -3.082 12.461 -0.474 1.00 0.00 O ATOM 305 OE2 GLU A 18 -3.873 14.130 0.684 1.00 0.00 O ATOM 0 H GLU A 18 -1.130 10.271 2.457 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.881 12.136 4.415 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.425 10.890 2.116 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.978 12.269 3.045 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.994 13.561 2.324 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.418 12.180 1.412 1.00 0.00 H new ATOM 312 N SER A 19 -3.214 9.181 4.612 1.00 0.00 N ATOM 313 CA SER A 19 -3.943 8.270 5.469 1.00 0.00 C ATOM 314 C SER A 19 -3.236 6.925 5.495 1.00 0.00 C ATOM 315 O SER A 19 -3.157 6.227 4.484 1.00 0.00 O ATOM 316 CB SER A 19 -5.372 8.091 4.978 1.00 0.00 C ATOM 317 OG SER A 19 -5.997 9.345 4.749 1.00 0.00 O ATOM 0 H SER A 19 -2.736 8.726 3.834 1.00 0.00 H new ATOM 0 HA SER A 19 -3.976 8.688 6.475 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.373 7.508 4.057 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.944 7.526 5.714 1.00 0.00 H new ATOM 0 HG SER A 19 -6.913 9.201 4.433 1.00 0.00 H new ATOM 323 N SER A 20 -2.703 6.585 6.646 1.00 0.00 N ATOM 324 CA SER A 20 -1.965 5.344 6.810 1.00 0.00 C ATOM 325 C SER A 20 -2.598 4.469 7.890 1.00 0.00 C ATOM 326 O SER A 20 -2.353 3.266 7.944 1.00 0.00 O ATOM 327 CB SER A 20 -0.508 5.647 7.151 1.00 0.00 C ATOM 328 OG SER A 20 0.065 6.521 6.189 1.00 0.00 O ATOM 0 H SER A 20 -2.765 7.152 7.491 1.00 0.00 H new ATOM 0 HA SER A 20 -2.002 4.793 5.870 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.448 6.099 8.141 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.062 4.718 7.190 1.00 0.00 H new ATOM 0 HG SER A 20 -0.250 6.274 5.294 1.00 0.00 H new ATOM 334 N MET A 21 -3.399 5.082 8.757 1.00 0.00 N ATOM 335 CA MET A 21 -4.153 4.339 9.761 1.00 0.00 C ATOM 336 C MET A 21 -5.438 5.083 10.060 1.00 0.00 C ATOM 337 O MET A 21 -6.092 4.876 11.081 1.00 0.00 O ATOM 338 CB MET A 21 -3.342 4.159 11.042 1.00 0.00 C ATOM 339 CG MET A 21 -2.964 5.464 11.723 1.00 0.00 C ATOM 340 SD MET A 21 -2.017 5.211 13.235 1.00 0.00 S ATOM 341 CE MET A 21 -1.891 6.895 13.829 1.00 0.00 C ATOM 0 H MET A 21 -3.542 6.091 8.784 1.00 0.00 H new ATOM 0 HA MET A 21 -4.377 3.347 9.369 1.00 0.00 H new ATOM 0 HB2 MET A 21 -3.916 3.550 11.740 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.432 3.606 10.809 1.00 0.00 H new ATOM 0 HG2 MET A 21 -2.382 6.074 11.032 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.870 6.023 11.956 1.00 0.00 H new ATOM 0 HE1 MET A 21 -1.330 6.910 14.763 1.00 0.00 H new ATOM 0 HE2 MET A 21 -1.377 7.505 13.087 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.890 7.296 13.999 1.00 0.00 H new ATOM 351 N VAL A 22 -5.779 5.953 9.135 1.00 0.00 N ATOM 352 CA VAL A 22 -6.903 6.858 9.279 1.00 0.00 C ATOM 353 C VAL A 22 -7.676 6.932 7.972 1.00 0.00 C ATOM 354 O VAL A 22 -8.364 7.913 7.685 1.00 0.00 O ATOM 355 CB VAL A 22 -6.426 8.271 9.672 1.00 0.00 C ATOM 356 CG1 VAL A 22 -5.805 8.269 11.056 1.00 0.00 C ATOM 357 CG2 VAL A 22 -5.446 8.822 8.647 1.00 0.00 C ATOM 0 H VAL A 22 -5.280 6.055 8.251 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.549 6.476 10.069 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.299 8.923 9.691 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.477 9.277 11.309 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.542 7.934 11.785 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.949 7.595 11.070 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.126 9.819 8.949 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.578 8.166 8.584 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.931 8.876 7.672 1.00 0.00 H new ATOM 367 N SER A 23 -7.546 5.881 7.184 1.00 0.00 N ATOM 368 CA SER A 23 -8.137 5.834 5.859 1.00 0.00 C ATOM 369 C SER A 23 -9.648 5.650 5.942 1.00 0.00 C ATOM 370 O SER A 23 -10.137 4.589 6.332 1.00 0.00 O ATOM 371 CB SER A 23 -7.512 4.693 5.062 1.00 0.00 C ATOM 372 OG SER A 23 -6.096 4.753 5.118 1.00 0.00 O ATOM 0 H SER A 23 -7.030 5.040 7.442 1.00 0.00 H new ATOM 0 HA SER A 23 -7.940 6.780 5.356 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.855 3.737 5.457 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.842 4.746 4.024 1.00 0.00 H new ATOM 0 HG SER A 23 -5.716 4.012 4.602 1.00 0.00 H new ATOM 378 N THR A 24 -10.383 6.684 5.563 1.00 0.00 N ATOM 379 CA THR A 24 -11.836 6.638 5.579 1.00 0.00 C ATOM 380 C THR A 24 -12.375 5.979 4.311 1.00 0.00 C ATOM 381 O THR A 24 -13.577 5.985 4.045 1.00 0.00 O ATOM 382 CB THR A 24 -12.426 8.049 5.732 1.00 0.00 C ATOM 383 OG1 THR A 24 -11.813 8.939 4.790 1.00 0.00 O ATOM 384 CG2 THR A 24 -12.212 8.570 7.143 1.00 0.00 C ATOM 0 H THR A 24 -9.994 7.570 5.239 1.00 0.00 H new ATOM 0 HA THR A 24 -12.140 6.038 6.437 1.00 0.00 H new ATOM 0 HB THR A 24 -13.497 7.998 5.538 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.194 9.836 4.891 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.637 9.570 7.230 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.701 7.905 7.855 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.144 8.610 7.358 1.00 0.00 H new ATOM 392 N ASP A 25 -11.466 5.411 3.535 1.00 0.00 N ATOM 393 CA ASP A 25 -11.822 4.656 2.342 1.00 0.00 C ATOM 394 C ASP A 25 -12.150 3.226 2.744 1.00 0.00 C ATOM 395 O ASP A 25 -12.831 2.487 2.033 1.00 0.00 O ATOM 396 CB ASP A 25 -10.658 4.688 1.349 1.00 0.00 C ATOM 397 CG ASP A 25 -10.892 3.834 0.119 1.00 0.00 C ATOM 398 OD1 ASP A 25 -11.766 4.185 -0.701 1.00 0.00 O ATOM 399 OD2 ASP A 25 -10.183 2.819 -0.045 1.00 0.00 O ATOM 0 H ASP A 25 -10.463 5.459 3.713 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.695 5.099 1.862 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.483 5.718 1.039 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.752 4.348 1.851 1.00 0.00 H new ATOM 404 N SER A 26 -11.671 2.871 3.921 1.00 0.00 N ATOM 405 CA SER A 26 -11.877 1.555 4.491 1.00 0.00 C ATOM 406 C SER A 26 -13.310 1.408 5.009 1.00 0.00 C ATOM 407 O SER A 26 -13.603 1.730 6.165 1.00 0.00 O ATOM 408 CB SER A 26 -10.873 1.349 5.627 1.00 0.00 C ATOM 409 OG SER A 26 -10.944 0.039 6.166 1.00 0.00 O ATOM 0 H SER A 26 -11.123 3.495 4.513 1.00 0.00 H new ATOM 0 HA SER A 26 -11.723 0.797 3.723 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.864 1.535 5.258 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.063 2.077 6.416 1.00 0.00 H new ATOM 0 HG SER A 26 -10.850 0.081 7.141 1.00 0.00 H new ATOM 415 N LEU A 27 -14.205 0.943 4.145 1.00 0.00 N ATOM 416 CA LEU A 27 -15.586 0.703 4.537 1.00 0.00 C ATOM 417 C LEU A 27 -15.839 -0.782 4.738 1.00 0.00 C ATOM 418 O LEU A 27 -15.822 -1.276 5.867 1.00 0.00 O ATOM 419 CB LEU A 27 -16.572 1.243 3.495 1.00 0.00 C ATOM 420 CG LEU A 27 -16.594 2.757 3.319 1.00 0.00 C ATOM 421 CD1 LEU A 27 -17.658 3.159 2.311 1.00 0.00 C ATOM 422 CD2 LEU A 27 -16.833 3.449 4.651 1.00 0.00 C ATOM 0 H LEU A 27 -13.998 0.725 3.170 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.746 1.232 5.476 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -16.338 0.788 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.575 0.914 3.768 1.00 0.00 H new ATOM 0 HG LEU A 27 -15.622 3.072 2.940 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.660 4.243 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.442 2.694 1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -18.636 2.829 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -16.845 4.529 4.503 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.791 3.128 5.061 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -16.035 3.187 5.346 1.00 0.00 H new ATOM 434 N GLY A 28 -16.040 -1.492 3.634 1.00 0.00 N ATOM 435 CA GLY A 28 -16.462 -2.876 3.707 1.00 0.00 C ATOM 436 C GLY A 28 -17.848 -3.002 4.313 1.00 0.00 C ATOM 437 O GLY A 28 -18.020 -2.829 5.521 1.00 0.00 O ATOM 0 H GLY A 28 -15.918 -1.132 2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -16.459 -3.312 2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -15.749 -3.444 4.305 1.00 0.00 H new ATOM 441 N PHE A 29 -18.844 -3.288 3.486 1.00 0.00 N ATOM 442 CA PHE A 29 -20.195 -3.390 3.959 1.00 0.00 C ATOM 443 C PHE A 29 -20.395 -4.737 4.618 1.00 0.00 C ATOM 444 O PHE A 29 -19.552 -5.633 4.527 1.00 0.00 O ATOM 445 CB PHE A 29 -21.199 -3.216 2.814 1.00 0.00 C ATOM 446 CG PHE A 29 -21.117 -1.897 2.086 1.00 0.00 C ATOM 447 CD1 PHE A 29 -20.631 -0.747 2.703 1.00 0.00 C ATOM 448 CD2 PHE A 29 -21.560 -1.806 0.776 1.00 0.00 C ATOM 449 CE1 PHE A 29 -20.592 0.456 2.023 1.00 0.00 C ATOM 450 CE2 PHE A 29 -21.519 -0.607 0.095 1.00 0.00 C ATOM 451 CZ PHE A 29 -21.036 0.525 0.718 1.00 0.00 C ATOM 0 H PHE A 29 -18.730 -3.452 2.486 1.00 0.00 H new ATOM 0 HA PHE A 29 -20.369 -2.593 4.682 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -21.049 -4.021 2.094 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -22.206 -3.330 3.214 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -20.281 -0.795 3.724 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -21.943 -2.686 0.281 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -20.214 1.341 2.513 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -21.865 -0.555 -0.927 1.00 0.00 H new ATOM 0 HZ PHE A 29 -21.005 1.464 0.185 1.00 0.00 H new ATOM 461 N GLN A 30 -21.524 -4.869 5.255 1.00 0.00 N ATOM 462 CA GLN A 30 -21.818 -6.043 6.062 1.00 0.00 C ATOM 463 C GLN A 30 -23.138 -6.688 5.666 1.00 0.00 C ATOM 464 O GLN A 30 -23.201 -7.896 5.452 1.00 0.00 O ATOM 465 CB GLN A 30 -21.831 -5.686 7.555 1.00 0.00 C ATOM 466 CG GLN A 30 -22.761 -4.537 7.917 1.00 0.00 C ATOM 467 CD GLN A 30 -22.808 -4.266 9.407 1.00 0.00 C ATOM 468 OE1 GLN A 30 -21.835 -4.496 10.125 1.00 0.00 O ATOM 469 NE2 GLN A 30 -23.938 -3.769 9.880 1.00 0.00 N ATOM 0 H GLN A 30 -22.271 -4.175 5.237 1.00 0.00 H new ATOM 0 HA GLN A 30 -21.025 -6.768 5.877 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -22.124 -6.568 8.125 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -20.818 -5.429 7.864 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -22.436 -3.635 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -23.766 -4.764 7.562 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -24.721 -3.593 9.250 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -24.027 -3.561 10.875 1.00 0.00 H new ATOM 478 N HIS A 31 -24.188 -5.888 5.557 1.00 0.00 N ATOM 479 CA HIS A 31 -25.516 -6.431 5.315 1.00 0.00 C ATOM 480 C HIS A 31 -26.140 -5.816 4.063 1.00 0.00 C ATOM 481 O HIS A 31 -27.359 -5.823 3.892 1.00 0.00 O ATOM 482 CB HIS A 31 -26.400 -6.198 6.547 1.00 0.00 C ATOM 483 CG HIS A 31 -27.686 -6.971 6.538 1.00 0.00 C ATOM 484 ND1 HIS A 31 -28.927 -6.375 6.587 1.00 0.00 N ATOM 485 CD2 HIS A 31 -27.916 -8.305 6.510 1.00 0.00 C ATOM 486 CE1 HIS A 31 -29.861 -7.306 6.591 1.00 0.00 C ATOM 487 NE2 HIS A 31 -29.275 -8.487 6.545 1.00 0.00 N ATOM 0 H HIS A 31 -24.148 -4.871 5.631 1.00 0.00 H new ATOM 0 HA HIS A 31 -25.433 -7.504 5.141 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -25.836 -6.464 7.441 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -26.629 -5.135 6.620 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -27.167 -9.082 6.468 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -30.926 -7.131 6.626 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -29.754 -9.388 6.537 1.00 0.00 H new ATOM 496 N LEU A 32 -25.303 -5.280 3.186 1.00 0.00 N ATOM 497 CA LEU A 32 -25.783 -4.792 1.902 1.00 0.00 C ATOM 498 C LEU A 32 -25.709 -5.919 0.885 1.00 0.00 C ATOM 499 O LEU A 32 -24.968 -6.883 1.080 1.00 0.00 O ATOM 500 CB LEU A 32 -24.982 -3.580 1.418 1.00 0.00 C ATOM 501 CG LEU A 32 -24.976 -2.369 2.358 1.00 0.00 C ATOM 502 CD1 LEU A 32 -24.606 -1.106 1.606 1.00 0.00 C ATOM 503 CD2 LEU A 32 -26.320 -2.192 3.033 1.00 0.00 C ATOM 0 H LEU A 32 -24.300 -5.173 3.337 1.00 0.00 H new ATOM 0 HA LEU A 32 -26.816 -4.465 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -23.951 -3.892 1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -25.380 -3.266 0.453 1.00 0.00 H new ATOM 0 HG LEU A 32 -24.226 -2.555 3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -24.608 -0.260 2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -23.612 -1.219 1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -25.331 -0.930 0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -26.284 -1.325 3.693 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -27.090 -2.040 2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -26.555 -3.083 3.616 1.00 0.00 H new ATOM 515 N THR A 33 -26.458 -5.798 -0.198 1.00 0.00 N ATOM 516 CA THR A 33 -26.597 -6.895 -1.138 1.00 0.00 C ATOM 517 C THR A 33 -25.396 -6.984 -2.076 1.00 0.00 C ATOM 518 O THR A 33 -24.468 -6.176 -1.997 1.00 0.00 O ATOM 519 CB THR A 33 -27.903 -6.780 -1.958 1.00 0.00 C ATOM 520 OG1 THR A 33 -28.178 -8.011 -2.632 1.00 0.00 O ATOM 521 CG2 THR A 33 -27.811 -5.665 -2.982 1.00 0.00 C ATOM 0 H THR A 33 -26.976 -4.955 -0.447 1.00 0.00 H new ATOM 0 HA THR A 33 -26.642 -7.811 -0.548 1.00 0.00 H new ATOM 0 HB THR A 33 -28.710 -6.554 -1.261 1.00 0.00 H new ATOM 0 HG1 THR A 33 -29.008 -7.924 -3.146 1.00 0.00 H new ATOM 0 HG21 THR A 33 -28.744 -5.608 -3.543 1.00 0.00 H new ATOM 0 HG22 THR A 33 -27.636 -4.717 -2.473 1.00 0.00 H new ATOM 0 HG23 THR A 33 -26.987 -5.867 -3.667 1.00 0.00 H new ATOM 529 N ASN A 34 -25.437 -7.962 -2.967 1.00 0.00 N ATOM 530 CA ASN A 34 -24.332 -8.252 -3.877 1.00 0.00 C ATOM 531 C ASN A 34 -23.934 -7.024 -4.698 1.00 0.00 C ATOM 532 O ASN A 34 -22.770 -6.629 -4.707 1.00 0.00 O ATOM 533 CB ASN A 34 -24.697 -9.421 -4.808 1.00 0.00 C ATOM 534 CG ASN A 34 -25.916 -9.148 -5.681 1.00 0.00 C ATOM 535 OD1 ASN A 34 -26.841 -8.436 -5.288 1.00 0.00 O ATOM 536 ND2 ASN A 34 -25.918 -9.701 -6.878 1.00 0.00 N ATOM 0 H ASN A 34 -26.239 -8.581 -3.082 1.00 0.00 H new ATOM 0 HA ASN A 34 -23.472 -8.535 -3.269 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -23.844 -9.644 -5.449 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -24.884 -10.310 -4.205 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -26.702 -9.544 -7.511 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -25.135 -10.285 -7.171 1.00 0.00 H new ATOM 543 N GLU A 35 -24.906 -6.406 -5.356 1.00 0.00 N ATOM 544 CA GLU A 35 -24.649 -5.249 -6.204 1.00 0.00 C ATOM 545 C GLU A 35 -24.136 -4.067 -5.383 1.00 0.00 C ATOM 546 O GLU A 35 -23.440 -3.200 -5.901 1.00 0.00 O ATOM 547 CB GLU A 35 -25.906 -4.873 -6.987 1.00 0.00 C ATOM 548 CG GLU A 35 -27.076 -4.517 -6.104 1.00 0.00 C ATOM 549 CD GLU A 35 -28.354 -4.289 -6.879 1.00 0.00 C ATOM 550 OE1 GLU A 35 -28.533 -3.190 -7.438 1.00 0.00 O ATOM 551 OE2 GLU A 35 -29.189 -5.216 -6.933 1.00 0.00 O ATOM 0 H GLU A 35 -25.885 -6.689 -5.318 1.00 0.00 H new ATOM 0 HA GLU A 35 -23.869 -5.515 -6.918 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -25.681 -4.028 -7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -26.187 -5.706 -7.632 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -27.234 -5.317 -5.380 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -26.836 -3.617 -5.537 1.00 0.00 H new ATOM 558 N GLU A 36 -24.469 -4.045 -4.098 1.00 0.00 N ATOM 559 CA GLU A 36 -23.999 -2.992 -3.210 1.00 0.00 C ATOM 560 C GLU A 36 -22.539 -3.229 -2.833 1.00 0.00 C ATOM 561 O GLU A 36 -21.781 -2.293 -2.601 1.00 0.00 O ATOM 562 CB GLU A 36 -24.866 -2.944 -1.953 1.00 0.00 C ATOM 563 CG GLU A 36 -26.298 -2.517 -2.216 1.00 0.00 C ATOM 564 CD GLU A 36 -26.404 -1.088 -2.702 1.00 0.00 C ATOM 565 OE1 GLU A 36 -26.270 -0.166 -1.873 1.00 0.00 O ATOM 566 OE2 GLU A 36 -26.627 -0.884 -3.914 1.00 0.00 O ATOM 0 H GLU A 36 -25.062 -4.744 -3.649 1.00 0.00 H new ATOM 0 HA GLU A 36 -24.074 -2.036 -3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -24.870 -3.929 -1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -24.416 -2.255 -1.238 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -26.740 -3.182 -2.958 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -26.880 -2.629 -1.301 1.00 0.00 H new ATOM 573 N ARG A 37 -22.151 -4.494 -2.780 1.00 0.00 N ATOM 574 CA ARG A 37 -20.790 -4.857 -2.408 1.00 0.00 C ATOM 575 C ARG A 37 -19.858 -4.801 -3.616 1.00 0.00 C ATOM 576 O ARG A 37 -18.741 -4.296 -3.523 1.00 0.00 O ATOM 577 CB ARG A 37 -20.755 -6.261 -1.796 1.00 0.00 C ATOM 578 CG ARG A 37 -21.683 -6.445 -0.605 1.00 0.00 C ATOM 579 CD ARG A 37 -21.533 -7.831 -0.002 1.00 0.00 C ATOM 580 NE ARG A 37 -22.592 -8.143 0.958 1.00 0.00 N ATOM 581 CZ ARG A 37 -22.547 -9.162 1.820 1.00 0.00 C ATOM 582 NH1 ARG A 37 -21.465 -9.930 1.891 1.00 0.00 N ATOM 583 NH2 ARG A 37 -23.582 -9.406 2.615 1.00 0.00 N ATOM 0 H ARG A 37 -22.758 -5.287 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 37 -20.446 -4.135 -1.667 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -21.020 -6.987 -2.565 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -19.734 -6.484 -1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -21.463 -5.691 0.151 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -22.716 -6.291 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -21.540 -8.573 -0.800 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -20.565 -7.905 0.493 1.00 0.00 H new ATOM 0 HE ARG A 37 -23.417 -7.544 0.970 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -20.666 -9.742 1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -21.434 -10.707 2.550 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -24.412 -8.815 2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -23.547 -10.184 3.273 1.00 0.00 H new ATOM 597 N ASN A 38 -20.328 -5.314 -4.748 1.00 0.00 N ATOM 598 CA ASN A 38 -19.498 -5.422 -5.947 1.00 0.00 C ATOM 599 C ASN A 38 -19.329 -4.084 -6.657 1.00 0.00 C ATOM 600 O ASN A 38 -18.281 -3.823 -7.243 1.00 0.00 O ATOM 601 CB ASN A 38 -20.070 -6.456 -6.922 1.00 0.00 C ATOM 602 CG ASN A 38 -19.900 -7.880 -6.428 1.00 0.00 C ATOM 603 OD1 ASN A 38 -18.753 -8.473 -6.719 1.00 0.00 O flip ATOM 604 ND2 ASN A 38 -20.790 -8.443 -5.788 1.00 0.00 N flip ATOM 0 H ASN A 38 -21.280 -5.662 -4.863 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.514 -5.750 -5.612 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -21.129 -6.254 -7.080 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -19.578 -6.350 -7.889 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -21.660 -7.952 -5.584 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -20.656 -9.400 -5.462 1.00 0.00 H new ATOM 611 N ASP A 39 -20.350 -3.237 -6.617 1.00 0.00 N ATOM 612 CA ASP A 39 -20.262 -1.934 -7.272 1.00 0.00 C ATOM 613 C ASP A 39 -19.406 -0.984 -6.452 1.00 0.00 C ATOM 614 O ASP A 39 -18.529 -0.303 -6.982 1.00 0.00 O ATOM 615 CB ASP A 39 -21.646 -1.328 -7.491 1.00 0.00 C ATOM 616 CG ASP A 39 -21.578 0.027 -8.169 1.00 0.00 C ATOM 617 OD1 ASP A 39 -21.742 1.054 -7.480 1.00 0.00 O ATOM 618 OD2 ASP A 39 -21.363 0.071 -9.399 1.00 0.00 O ATOM 0 H ASP A 39 -21.236 -3.422 -6.147 1.00 0.00 H new ATOM 0 HA ASP A 39 -19.797 -2.084 -8.246 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -22.246 -2.006 -8.098 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -22.152 -1.227 -6.531 1.00 0.00 H new ATOM 623 N MET A 40 -19.649 -0.959 -5.150 1.00 0.00 N ATOM 624 CA MET A 40 -18.890 -0.109 -4.243 1.00 0.00 C ATOM 625 C MET A 40 -17.617 -0.808 -3.782 1.00 0.00 C ATOM 626 O MET A 40 -17.071 -0.476 -2.735 1.00 0.00 O ATOM 627 CB MET A 40 -19.728 0.288 -3.022 1.00 0.00 C ATOM 628 CG MET A 40 -20.906 1.200 -3.333 1.00 0.00 C ATOM 629 SD MET A 40 -22.261 0.353 -4.171 1.00 0.00 S ATOM 630 CE MET A 40 -23.439 1.690 -4.332 1.00 0.00 C ATOM 0 H MET A 40 -20.369 -1.520 -4.696 1.00 0.00 H new ATOM 0 HA MET A 40 -18.622 0.794 -4.792 1.00 0.00 H new ATOM 0 HB2 MET A 40 -20.102 -0.617 -2.544 1.00 0.00 H new ATOM 0 HB3 MET A 40 -19.081 0.785 -2.299 1.00 0.00 H new ATOM 0 HG2 MET A 40 -21.277 1.633 -2.404 1.00 0.00 H new ATOM 0 HG3 MET A 40 -20.563 2.026 -3.955 1.00 0.00 H new ATOM 0 HE1 MET A 40 -24.336 1.326 -4.833 1.00 0.00 H new ATOM 0 HE2 MET A 40 -23.702 2.064 -3.343 1.00 0.00 H new ATOM 0 HE3 MET A 40 -22.997 2.495 -4.919 1.00 0.00 H new ATOM 640 N ILE A 41 -17.153 -1.773 -4.565 1.00 0.00 N ATOM 641 CA ILE A 41 -15.962 -2.548 -4.225 1.00 0.00 C ATOM 642 C ILE A 41 -14.722 -1.638 -4.162 1.00 0.00 C ATOM 643 O ILE A 41 -14.818 -0.448 -4.463 1.00 0.00 O ATOM 644 CB ILE A 41 -15.755 -3.693 -5.252 1.00 0.00 C ATOM 645 CG1 ILE A 41 -14.795 -4.758 -4.712 1.00 0.00 C ATOM 646 CG2 ILE A 41 -15.248 -3.142 -6.579 1.00 0.00 C ATOM 647 CD1 ILE A 41 -14.705 -5.988 -5.585 1.00 0.00 C ATOM 0 H ILE A 41 -17.587 -2.041 -5.448 1.00 0.00 H new ATOM 0 HA ILE A 41 -16.105 -2.991 -3.239 1.00 0.00 H new ATOM 0 HB ILE A 41 -16.722 -4.166 -5.420 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -13.801 -4.322 -4.610 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -15.118 -5.054 -3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -15.110 -3.962 -7.284 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -15.974 -2.436 -6.981 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -14.297 -2.634 -6.422 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -14.008 -6.699 -5.141 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -15.689 -6.449 -5.667 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -14.353 -5.705 -6.577 1.00 0.00 H new ATOM 659 N SER A 42 -13.579 -2.206 -3.744 1.00 0.00 N ATOM 660 CA SER A 42 -12.311 -1.475 -3.590 1.00 0.00 C ATOM 661 C SER A 42 -12.229 -0.768 -2.246 1.00 0.00 C ATOM 662 O SER A 42 -11.145 -0.434 -1.769 1.00 0.00 O ATOM 663 CB SER A 42 -12.099 -0.454 -4.707 1.00 0.00 C ATOM 664 OG SER A 42 -11.725 -1.079 -5.925 1.00 0.00 O ATOM 0 H SER A 42 -13.509 -3.194 -3.501 1.00 0.00 H new ATOM 0 HA SER A 42 -11.522 -2.225 -3.647 1.00 0.00 H new ATOM 0 HB2 SER A 42 -13.015 0.117 -4.857 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.327 0.256 -4.410 1.00 0.00 H new ATOM 0 HG SER A 42 -11.599 -0.397 -6.618 1.00 0.00 H new ATOM 670 N TYR A 43 -13.378 -0.559 -1.643 1.00 0.00 N ATOM 671 CA TYR A 43 -13.495 0.194 -0.402 1.00 0.00 C ATOM 672 C TYR A 43 -13.029 -0.600 0.826 1.00 0.00 C ATOM 673 O TYR A 43 -13.683 -0.586 1.872 1.00 0.00 O ATOM 674 CB TYR A 43 -14.953 0.614 -0.230 1.00 0.00 C ATOM 675 CG TYR A 43 -15.939 -0.539 -0.048 1.00 0.00 C ATOM 676 CD1 TYR A 43 -15.573 -1.869 -0.274 1.00 0.00 C ATOM 677 CD2 TYR A 43 -17.246 -0.289 0.337 1.00 0.00 C ATOM 678 CE1 TYR A 43 -16.476 -2.898 -0.120 1.00 0.00 C ATOM 679 CE2 TYR A 43 -18.152 -1.319 0.493 1.00 0.00 C ATOM 680 CZ TYR A 43 -17.764 -2.618 0.264 1.00 0.00 C ATOM 681 OH TYR A 43 -18.671 -3.641 0.420 1.00 0.00 O ATOM 0 H TYR A 43 -14.268 -0.907 -1.999 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.841 1.064 -0.471 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -15.026 1.275 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -15.253 1.195 -1.102 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -14.561 -2.095 -0.576 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -17.561 0.728 0.518 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -16.173 -3.919 -0.300 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -19.166 -1.104 0.795 1.00 0.00 H new ATOM 0 HH TYR A 43 -19.536 -3.272 0.696 1.00 0.00 H new ATOM 691 N LYS A 44 -11.904 -1.277 0.710 1.00 0.00 N ATOM 692 CA LYS A 44 -11.434 -2.138 1.780 1.00 0.00 C ATOM 693 C LYS A 44 -10.291 -1.481 2.545 1.00 0.00 C ATOM 694 O LYS A 44 -9.918 -0.348 2.245 1.00 0.00 O ATOM 695 CB LYS A 44 -11.005 -3.492 1.217 1.00 0.00 C ATOM 696 CG LYS A 44 -12.118 -4.215 0.473 1.00 0.00 C ATOM 697 CD LYS A 44 -11.656 -5.555 -0.077 1.00 0.00 C ATOM 698 CE LYS A 44 -11.357 -6.554 1.030 1.00 0.00 C ATOM 699 NZ LYS A 44 -10.973 -7.884 0.486 1.00 0.00 N ATOM 0 H LYS A 44 -11.299 -1.249 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.254 -2.298 2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -10.162 -3.346 0.542 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -10.654 -4.123 2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -12.962 -4.370 1.145 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -12.473 -3.589 -0.346 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.425 -5.962 -0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.763 -5.409 -0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.551 -6.171 1.657 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.234 -6.662 1.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -10.777 -8.537 1.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.752 -8.261 -0.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.121 -7.786 -0.103 1.00 0.00 H new ATOM 713 N GLU A 45 -9.736 -2.185 3.523 1.00 0.00 N ATOM 714 CA GLU A 45 -8.686 -1.622 4.369 1.00 0.00 C ATOM 715 C GLU A 45 -7.437 -1.276 3.560 1.00 0.00 C ATOM 716 O GLU A 45 -6.808 -0.239 3.783 1.00 0.00 O ATOM 717 CB GLU A 45 -8.333 -2.589 5.499 1.00 0.00 C ATOM 718 CG GLU A 45 -9.482 -2.854 6.443 1.00 0.00 C ATOM 719 CD GLU A 45 -9.071 -3.651 7.659 1.00 0.00 C ATOM 720 OE1 GLU A 45 -9.371 -4.861 7.713 1.00 0.00 O ATOM 721 OE2 GLU A 45 -8.433 -3.075 8.566 1.00 0.00 O ATOM 0 H GLU A 45 -9.993 -3.145 3.752 1.00 0.00 H new ATOM 0 HA GLU A 45 -9.071 -0.698 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.001 -3.534 5.068 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.494 -2.184 6.065 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.908 -1.904 6.765 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.267 -3.391 5.911 1.00 0.00 H new ATOM 728 N ASN A 46 -7.085 -2.137 2.615 1.00 0.00 N ATOM 729 CA ASN A 46 -5.920 -1.895 1.771 1.00 0.00 C ATOM 730 C ASN A 46 -6.269 -0.934 0.642 1.00 0.00 C ATOM 731 O ASN A 46 -5.387 -0.339 0.022 1.00 0.00 O ATOM 732 CB ASN A 46 -5.376 -3.205 1.191 1.00 0.00 C ATOM 733 CG ASN A 46 -4.910 -4.177 2.259 1.00 0.00 C ATOM 734 OD1 ASN A 46 -4.441 -3.776 3.324 1.00 0.00 O ATOM 735 ND2 ASN A 46 -5.037 -5.465 1.981 1.00 0.00 N ATOM 0 H ASN A 46 -7.584 -3.003 2.413 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.146 -1.446 2.394 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.151 -3.679 0.589 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -4.545 -2.982 0.522 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.741 -6.165 2.661 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -5.431 -5.757 1.087 1.00 0.00 H new ATOM 742 N GLY A 47 -7.566 -0.781 0.392 1.00 0.00 N ATOM 743 CA GLY A 47 -8.032 0.132 -0.635 1.00 0.00 C ATOM 744 C GLY A 47 -7.902 -0.436 -2.035 1.00 0.00 C ATOM 745 O GLY A 47 -7.818 0.322 -3.002 1.00 0.00 O ATOM 0 H GLY A 47 -8.307 -1.277 0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -9.076 0.381 -0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.466 1.061 -0.572 1.00 0.00 H new ATOM 749 N ASP A 48 -7.904 -1.769 -2.134 1.00 0.00 N ATOM 750 CA ASP A 48 -7.737 -2.485 -3.407 1.00 0.00 C ATOM 751 C ASP A 48 -6.326 -2.329 -3.957 1.00 0.00 C ATOM 752 O ASP A 48 -5.589 -3.310 -4.074 1.00 0.00 O ATOM 753 CB ASP A 48 -8.757 -2.026 -4.449 1.00 0.00 C ATOM 754 CG ASP A 48 -8.488 -2.614 -5.823 1.00 0.00 C ATOM 755 OD1 ASP A 48 -8.764 -3.815 -6.025 1.00 0.00 O ATOM 756 OD2 ASP A 48 -7.999 -1.879 -6.708 1.00 0.00 O ATOM 0 H ASP A 48 -8.022 -2.386 -1.331 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.910 -3.540 -3.197 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.757 -2.312 -4.124 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.742 -0.938 -4.513 1.00 0.00 H new ATOM 761 N VAL A 49 -5.961 -1.104 -4.306 1.00 0.00 N ATOM 762 CA VAL A 49 -4.642 -0.810 -4.807 1.00 0.00 C ATOM 763 C VAL A 49 -3.585 -1.058 -3.733 1.00 0.00 C ATOM 764 O VAL A 49 -3.297 -0.203 -2.902 1.00 0.00 O ATOM 765 CB VAL A 49 -4.560 0.638 -5.330 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.321 0.761 -6.641 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.106 1.643 -4.310 1.00 0.00 C ATOM 0 H VAL A 49 -6.576 -0.292 -4.247 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.443 -1.482 -5.642 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.508 0.872 -5.495 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.258 1.787 -7.003 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.885 0.088 -7.379 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.366 0.496 -6.481 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.030 2.652 -4.717 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.150 1.415 -4.098 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.526 1.579 -3.389 1.00 0.00 H new ATOM 777 N HIS A 50 -3.017 -2.243 -3.762 1.00 0.00 N ATOM 778 CA HIS A 50 -2.040 -2.661 -2.777 1.00 0.00 C ATOM 779 C HIS A 50 -0.768 -3.080 -3.487 1.00 0.00 C ATOM 780 O HIS A 50 -0.609 -4.238 -3.875 1.00 0.00 O ATOM 781 CB HIS A 50 -2.603 -3.823 -1.948 1.00 0.00 C ATOM 782 CG HIS A 50 -1.717 -4.283 -0.826 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.355 -3.671 0.325 1.00 0.00 N flip ATOM 784 CD2 HIS A 50 -1.130 -5.529 -0.790 1.00 0.00 C flip ATOM 785 CE1 HIS A 50 -0.573 -4.548 1.029 1.00 0.00 C flip ATOM 786 NE2 HIS A 50 -0.452 -5.661 0.334 1.00 0.00 N flip ATOM 0 H HIS A 50 -3.219 -2.948 -4.471 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.816 -1.834 -2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.565 -3.522 -1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.792 -4.666 -2.612 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -1.617 -2.729 0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.212 -6.280 -1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.129 -4.358 1.995 1.00 0.00 H new ATOM 795 N VAL A 51 0.132 -2.134 -3.661 1.00 0.00 N ATOM 796 CA VAL A 51 1.366 -2.388 -4.374 1.00 0.00 C ATOM 797 C VAL A 51 2.555 -2.321 -3.434 1.00 0.00 C ATOM 798 O VAL A 51 2.731 -1.348 -2.694 1.00 0.00 O ATOM 799 CB VAL A 51 1.563 -1.408 -5.554 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.679 -1.795 -6.723 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.254 0.012 -5.141 1.00 0.00 C ATOM 0 H VAL A 51 0.031 -1.179 -3.317 1.00 0.00 H new ATOM 0 HA VAL A 51 1.297 -3.395 -4.786 1.00 0.00 H new ATOM 0 HB VAL A 51 2.608 -1.466 -5.857 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.832 -1.093 -7.543 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.934 -2.802 -7.054 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.366 -1.769 -6.413 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.401 0.678 -5.991 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.219 0.076 -4.805 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.918 0.307 -4.329 1.00 0.00 H new ATOM 811 N LEU A 52 3.349 -3.374 -3.449 1.00 0.00 N ATOM 812 CA LEU A 52 4.525 -3.459 -2.609 1.00 0.00 C ATOM 813 C LEU A 52 5.730 -2.941 -3.376 1.00 0.00 C ATOM 814 O LEU A 52 6.136 -3.518 -4.385 1.00 0.00 O ATOM 815 CB LEU A 52 4.761 -4.904 -2.137 1.00 0.00 C ATOM 816 CG LEU A 52 3.730 -5.480 -1.143 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.604 -4.594 0.087 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.367 -5.689 -1.797 1.00 0.00 C ATOM 0 H LEU A 52 3.197 -4.190 -4.041 1.00 0.00 H new ATOM 0 HA LEU A 52 4.372 -2.844 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.787 -5.550 -3.015 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.747 -4.955 -1.674 1.00 0.00 H new ATOM 0 HG LEU A 52 4.097 -6.457 -0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.871 -5.023 0.771 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.570 -4.526 0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.280 -3.598 -0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.670 -6.096 -1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.990 -4.735 -2.166 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.466 -6.386 -2.629 1.00 0.00 H new ATOM 830 N THR A 53 6.287 -1.843 -2.905 1.00 0.00 N ATOM 831 CA THR A 53 7.355 -1.166 -3.614 1.00 0.00 C ATOM 832 C THR A 53 8.497 -0.819 -2.660 1.00 0.00 C ATOM 833 O THR A 53 8.516 -1.267 -1.515 1.00 0.00 O ATOM 834 CB THR A 53 6.819 0.111 -4.303 1.00 0.00 C ATOM 835 OG1 THR A 53 7.801 0.656 -5.195 1.00 0.00 O ATOM 836 CG2 THR A 53 6.426 1.158 -3.275 1.00 0.00 C ATOM 0 H THR A 53 6.015 -1.398 -2.028 1.00 0.00 H new ATOM 0 HA THR A 53 7.740 -1.838 -4.381 1.00 0.00 H new ATOM 0 HB THR A 53 5.935 -0.168 -4.876 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.443 1.462 -5.623 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.052 2.046 -3.785 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.647 0.757 -2.627 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.296 1.423 -2.675 1.00 0.00 H new ATOM 844 N ILE A 54 9.449 -0.038 -3.146 1.00 0.00 N ATOM 845 CA ILE A 54 10.609 0.348 -2.366 1.00 0.00 C ATOM 846 C ILE A 54 10.483 1.790 -1.870 1.00 0.00 C ATOM 847 O ILE A 54 10.219 2.712 -2.645 1.00 0.00 O ATOM 848 CB ILE A 54 11.903 0.138 -3.195 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.589 -1.152 -2.749 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.858 1.318 -3.091 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.647 -1.643 -3.708 1.00 0.00 C ATOM 0 H ILE A 54 9.437 0.345 -4.091 1.00 0.00 H new ATOM 0 HA ILE A 54 10.666 -0.290 -1.484 1.00 0.00 H new ATOM 0 HB ILE A 54 11.619 0.060 -4.244 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.044 -0.991 -1.772 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.835 -1.929 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.747 1.120 -3.689 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.366 2.218 -3.459 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.146 1.462 -2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 54 14.089 -2.562 -3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 54 13.195 -1.837 -4.681 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.423 -0.884 -3.814 1.00 0.00 H new ATOM 863 N CYS A 55 10.647 1.961 -0.559 1.00 0.00 N ATOM 864 CA CYS A 55 10.536 3.271 0.067 1.00 0.00 C ATOM 865 C CYS A 55 11.778 4.108 -0.199 1.00 0.00 C ATOM 866 O CYS A 55 12.781 3.588 -0.689 1.00 0.00 O ATOM 867 CB CYS A 55 10.301 3.140 1.583 1.00 0.00 C ATOM 868 SG CYS A 55 11.703 2.488 2.541 1.00 0.00 S ATOM 0 H CYS A 55 10.858 1.203 0.090 1.00 0.00 H new ATOM 0 HA CYS A 55 9.676 3.776 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 55 10.039 4.121 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.440 2.491 1.745 1.00 0.00 H new ATOM 873 N GLU A 56 11.709 5.391 0.129 1.00 0.00 N ATOM 874 CA GLU A 56 12.836 6.300 -0.044 1.00 0.00 C ATOM 875 C GLU A 56 14.076 5.742 0.649 1.00 0.00 C ATOM 876 O GLU A 56 15.175 5.770 0.098 1.00 0.00 O ATOM 877 CB GLU A 56 12.478 7.678 0.525 1.00 0.00 C ATOM 878 CG GLU A 56 13.572 8.724 0.382 1.00 0.00 C ATOM 879 CD GLU A 56 13.903 9.043 -1.060 1.00 0.00 C ATOM 880 OE1 GLU A 56 15.077 8.893 -1.451 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.990 9.453 -1.811 1.00 0.00 O ATOM 0 H GLU A 56 10.876 5.830 0.520 1.00 0.00 H new ATOM 0 HA GLU A 56 13.054 6.402 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.579 8.040 0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.234 7.568 1.582 1.00 0.00 H new ATOM 0 HG2 GLU A 56 13.261 9.638 0.888 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.472 8.371 0.886 1.00 0.00 H new ATOM 888 N ASP A 57 13.879 5.204 1.846 1.00 0.00 N ATOM 889 CA ASP A 57 14.971 4.632 2.623 1.00 0.00 C ATOM 890 C ASP A 57 15.616 3.462 1.883 1.00 0.00 C ATOM 891 O ASP A 57 16.841 3.392 1.757 1.00 0.00 O ATOM 892 CB ASP A 57 14.463 4.171 3.986 1.00 0.00 C ATOM 893 CG ASP A 57 15.583 3.706 4.885 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.223 4.565 5.527 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.829 2.484 4.955 1.00 0.00 O ATOM 0 H ASP A 57 12.968 5.152 2.302 1.00 0.00 H new ATOM 0 HA ASP A 57 15.726 5.405 2.765 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.928 4.989 4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.748 3.360 3.850 1.00 0.00 H new ATOM 900 N CYS A 58 14.785 2.551 1.389 1.00 0.00 N ATOM 901 CA CYS A 58 15.264 1.420 0.601 1.00 0.00 C ATOM 902 C CYS A 58 15.951 1.901 -0.673 1.00 0.00 C ATOM 903 O CYS A 58 17.087 1.527 -0.954 1.00 0.00 O ATOM 904 CB CYS A 58 14.107 0.492 0.229 1.00 0.00 C ATOM 905 SG CYS A 58 13.572 -0.612 1.548 1.00 0.00 S ATOM 0 H CYS A 58 13.774 2.573 1.520 1.00 0.00 H new ATOM 0 HA CYS A 58 15.983 0.872 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.258 1.100 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.403 -0.109 -0.631 1.00 0.00 H new ATOM 910 N GLN A 59 15.246 2.737 -1.428 1.00 0.00 N ATOM 911 CA GLN A 59 15.749 3.288 -2.682 1.00 0.00 C ATOM 912 C GLN A 59 17.090 3.983 -2.492 1.00 0.00 C ATOM 913 O GLN A 59 17.925 3.971 -3.386 1.00 0.00 O ATOM 914 CB GLN A 59 14.736 4.269 -3.279 1.00 0.00 C ATOM 915 CG GLN A 59 15.142 4.816 -4.639 1.00 0.00 C ATOM 916 CD GLN A 59 15.511 6.282 -4.599 1.00 0.00 C ATOM 917 OE1 GLN A 59 14.657 7.153 -4.770 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.783 6.562 -4.391 1.00 0.00 N ATOM 0 H GLN A 59 14.307 3.053 -1.187 1.00 0.00 H new ATOM 0 HA GLN A 59 15.894 2.455 -3.370 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.771 3.770 -3.371 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.599 5.101 -2.589 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.989 4.244 -5.017 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.322 4.672 -5.342 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.456 5.807 -4.254 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.094 7.533 -4.367 1.00 0.00 H new ATOM 927 N GLU A 60 17.285 4.607 -1.345 1.00 0.00 N ATOM 928 CA GLU A 60 18.516 5.315 -1.071 1.00 0.00 C ATOM 929 C GLU A 60 19.696 4.362 -0.924 1.00 0.00 C ATOM 930 O GLU A 60 20.758 4.585 -1.505 1.00 0.00 O ATOM 931 CB GLU A 60 18.353 6.144 0.192 1.00 0.00 C ATOM 932 CG GLU A 60 18.134 7.613 -0.062 1.00 0.00 C ATOM 933 CD GLU A 60 19.345 8.293 -0.662 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.193 8.788 0.110 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.450 8.343 -1.906 1.00 0.00 O ATOM 0 H GLU A 60 16.603 4.636 -0.588 1.00 0.00 H new ATOM 0 HA GLU A 60 18.727 5.968 -1.918 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.510 5.755 0.763 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.241 6.022 0.812 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.284 7.738 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.875 8.104 0.876 1.00 0.00 H new ATOM 942 N ALA A 61 19.500 3.294 -0.162 1.00 0.00 N ATOM 943 CA ALA A 61 20.543 2.296 0.031 1.00 0.00 C ATOM 944 C ALA A 61 20.796 1.604 -1.289 1.00 0.00 C ATOM 945 O ALA A 61 21.916 1.218 -1.623 1.00 0.00 O ATOM 946 CB ALA A 61 20.125 1.290 1.092 1.00 0.00 C ATOM 0 H ALA A 61 18.630 3.097 0.332 1.00 0.00 H new ATOM 0 HA ALA A 61 21.459 2.778 0.373 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.915 0.551 1.224 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.951 1.807 2.035 1.00 0.00 H new ATOM 0 HB3 ALA A 61 19.209 0.789 0.778 1.00 0.00 H new ATOM 952 N LEU A 62 19.715 1.488 -2.026 1.00 0.00 N ATOM 953 CA LEU A 62 19.693 0.890 -3.333 1.00 0.00 C ATOM 954 C LEU A 62 20.506 1.693 -4.340 1.00 0.00 C ATOM 955 O LEU A 62 21.418 1.178 -4.989 1.00 0.00 O ATOM 956 CB LEU A 62 18.245 0.853 -3.784 1.00 0.00 C ATOM 957 CG LEU A 62 17.746 -0.515 -4.166 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.356 -1.312 -2.931 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.591 -0.421 -5.149 1.00 0.00 C ATOM 0 H LEU A 62 18.800 1.819 -1.719 1.00 0.00 H new ATOM 0 HA LEU A 62 20.132 -0.106 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.618 1.244 -2.983 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.126 1.521 -4.637 1.00 0.00 H new ATOM 0 HG LEU A 62 18.559 -1.045 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.998 -2.297 -3.231 1.00 0.00 H new ATOM 0 HD12 LEU A 62 18.224 -1.424 -2.281 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.566 -0.787 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.251 -1.424 -5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.771 0.135 -4.695 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.922 0.094 -6.051 1.00 0.00 H new ATOM 971 N ASP A 63 20.119 2.947 -4.483 1.00 0.00 N ATOM 972 CA ASP A 63 20.755 3.878 -5.404 1.00 0.00 C ATOM 973 C ASP A 63 22.242 4.021 -5.106 1.00 0.00 C ATOM 974 O ASP A 63 23.053 4.127 -6.026 1.00 0.00 O ATOM 975 CB ASP A 63 20.053 5.238 -5.326 1.00 0.00 C ATOM 976 CG ASP A 63 20.714 6.297 -6.184 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.566 7.047 -5.666 1.00 0.00 O ATOM 978 OD2 ASP A 63 20.372 6.394 -7.382 1.00 0.00 O ATOM 0 H ASP A 63 19.345 3.355 -3.958 1.00 0.00 H new ATOM 0 HA ASP A 63 20.661 3.484 -6.416 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.015 5.123 -5.637 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.040 5.575 -4.289 1.00 0.00 H new ATOM 983 N ARG A 64 22.598 4.013 -3.825 1.00 0.00 N ATOM 984 CA ARG A 64 23.999 4.052 -3.428 1.00 0.00 C ATOM 985 C ARG A 64 24.730 2.823 -3.960 1.00 0.00 C ATOM 986 O ARG A 64 25.623 2.938 -4.802 1.00 0.00 O ATOM 987 CB ARG A 64 24.131 4.139 -1.902 1.00 0.00 C ATOM 988 CG ARG A 64 25.566 4.061 -1.404 1.00 0.00 C ATOM 989 CD ARG A 64 25.666 4.454 0.060 1.00 0.00 C ATOM 990 NE ARG A 64 25.254 5.841 0.274 1.00 0.00 N ATOM 991 CZ ARG A 64 24.401 6.232 1.220 1.00 0.00 C ATOM 992 NH1 ARG A 64 23.906 5.352 2.083 1.00 0.00 N ATOM 993 NH2 ARG A 64 24.051 7.509 1.309 1.00 0.00 N ATOM 0 H ARG A 64 21.938 3.980 -3.048 1.00 0.00 H new ATOM 0 HA ARG A 64 24.455 4.944 -3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 64 23.689 5.075 -1.561 1.00 0.00 H new ATOM 0 HB3 ARG A 64 23.555 3.331 -1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.944 3.047 -1.537 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.197 4.718 -2.003 1.00 0.00 H new ATOM 0 HD2 ARG A 64 25.041 3.792 0.659 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.692 4.321 0.404 1.00 0.00 H new ATOM 0 HE ARG A 64 25.645 6.555 -0.341 1.00 0.00 H new ATOM 0 HH11 ARG A 64 24.178 4.371 2.024 1.00 0.00 H new ATOM 0 HH12 ARG A 64 23.253 5.657 2.805 1.00 0.00 H new ATOM 0 HH21 ARG A 64 24.435 8.190 0.654 1.00 0.00 H new ATOM 0 HH22 ARG A 64 23.398 7.810 2.033 1.00 0.00 H new ATOM 1007 N ASN A 65 24.328 1.652 -3.491 1.00 0.00 N ATOM 1008 CA ASN A 65 24.907 0.400 -3.957 1.00 0.00 C ATOM 1009 C ASN A 65 23.981 -0.759 -3.608 1.00 0.00 C ATOM 1010 O ASN A 65 23.582 -0.917 -2.453 1.00 0.00 O ATOM 1011 CB ASN A 65 26.290 0.166 -3.337 1.00 0.00 C ATOM 1012 CG ASN A 65 26.986 -1.047 -3.928 1.00 0.00 C ATOM 1013 OD1 ASN A 65 26.811 -2.168 -3.459 1.00 0.00 O ATOM 1014 ND2 ASN A 65 27.782 -0.831 -4.962 1.00 0.00 N ATOM 0 H ASN A 65 23.600 1.542 -2.785 1.00 0.00 H new ATOM 0 HA ASN A 65 25.024 0.460 -5.039 1.00 0.00 H new ATOM 0 HB2 ASN A 65 26.910 1.049 -3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 65 26.186 0.034 -2.260 1.00 0.00 H new ATOM 0 HD21 ASN A 65 28.275 -1.610 -5.397 1.00 0.00 H new ATOM 0 HD22 ASN A 65 27.902 0.115 -5.324 1.00 0.00 H new ATOM 1021 N PRO A 66 23.623 -1.575 -4.617 1.00 0.00 N ATOM 1022 CA PRO A 66 22.702 -2.712 -4.457 1.00 0.00 C ATOM 1023 C PRO A 66 23.103 -3.676 -3.343 1.00 0.00 C ATOM 1024 O PRO A 66 22.264 -4.416 -2.826 1.00 0.00 O ATOM 1025 CB PRO A 66 22.776 -3.424 -5.807 1.00 0.00 C ATOM 1026 CG PRO A 66 23.186 -2.372 -6.772 1.00 0.00 C ATOM 1027 CD PRO A 66 24.078 -1.434 -6.013 1.00 0.00 C ATOM 0 HA PRO A 66 21.706 -2.367 -4.178 1.00 0.00 H new ATOM 0 HB2 PRO A 66 23.497 -4.241 -5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 66 21.813 -3.856 -6.079 1.00 0.00 H new ATOM 0 HG2 PRO A 66 23.712 -2.807 -7.622 1.00 0.00 H new ATOM 0 HG3 PRO A 66 22.317 -1.847 -7.169 1.00 0.00 H new ATOM 0 HD2 PRO A 66 25.128 -1.704 -6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 66 23.974 -0.408 -6.367 1.00 0.00 H new ATOM 1035 N HIS A 67 24.377 -3.669 -2.974 1.00 0.00 N ATOM 1036 CA HIS A 67 24.865 -4.539 -1.913 1.00 0.00 C ATOM 1037 C HIS A 67 24.635 -3.891 -0.555 1.00 0.00 C ATOM 1038 O HIS A 67 25.577 -3.561 0.168 1.00 0.00 O ATOM 1039 CB HIS A 67 26.348 -4.874 -2.108 1.00 0.00 C ATOM 1040 CG HIS A 67 26.620 -5.679 -3.341 1.00 0.00 C ATOM 1041 ND1 HIS A 67 26.790 -7.047 -3.327 1.00 0.00 N ATOM 1042 CD2 HIS A 67 26.739 -5.304 -4.636 1.00 0.00 C ATOM 1043 CE1 HIS A 67 26.999 -7.477 -4.556 1.00 0.00 C ATOM 1044 NE2 HIS A 67 26.972 -6.440 -5.367 1.00 0.00 N ATOM 0 H HIS A 67 25.090 -3.072 -3.393 1.00 0.00 H new ATOM 0 HA HIS A 67 24.306 -5.474 -1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 67 26.919 -3.947 -2.156 1.00 0.00 H new ATOM 0 HB3 HIS A 67 26.706 -5.424 -1.238 1.00 0.00 H new ATOM 0 HD2 HIS A 67 26.664 -4.298 -5.021 1.00 0.00 H new ATOM 0 HE1 HIS A 67 27.164 -8.504 -4.847 1.00 0.00 H new ATOM 0 HE2 HIS A 67 27.103 -6.476 -6.378 1.00 0.00 H new ATOM 1053 N TYR A 68 23.365 -3.717 -0.217 1.00 0.00 N ATOM 1054 CA TYR A 68 22.974 -3.126 1.055 1.00 0.00 C ATOM 1055 C TYR A 68 22.829 -4.207 2.122 1.00 0.00 C ATOM 1056 O TYR A 68 22.132 -4.012 3.120 1.00 0.00 O ATOM 1057 CB TYR A 68 21.651 -2.360 0.901 1.00 0.00 C ATOM 1058 CG TYR A 68 20.494 -3.223 0.432 1.00 0.00 C ATOM 1059 CD1 TYR A 68 19.848 -4.088 1.307 1.00 0.00 C ATOM 1060 CD2 TYR A 68 20.054 -3.178 -0.883 1.00 0.00 C ATOM 1061 CE1 TYR A 68 18.803 -4.881 0.891 1.00 0.00 C ATOM 1062 CE2 TYR A 68 19.005 -3.968 -1.310 1.00 0.00 C ATOM 1063 CZ TYR A 68 18.382 -4.817 -0.420 1.00 0.00 C ATOM 1064 OH TYR A 68 17.338 -5.605 -0.847 1.00 0.00 O ATOM 0 H TYR A 68 22.580 -3.980 -0.813 1.00 0.00 H new ATOM 0 HA TYR A 68 23.752 -2.429 1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 68 21.390 -1.908 1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 68 21.795 -1.545 0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 68 20.173 -4.139 2.336 1.00 0.00 H new ATOM 0 HD2 TYR A 68 20.539 -2.515 -1.584 1.00 0.00 H new ATOM 0 HE1 TYR A 68 18.316 -5.549 1.587 1.00 0.00 H new ATOM 0 HE2 TYR A 68 18.674 -3.921 -2.337 1.00 0.00 H new ATOM 0 HH TYR A 68 17.168 -6.309 -0.187 1.00 0.00 H new ATOM 1074 N HIS A 69 23.493 -5.339 1.886 1.00 0.00 N ATOM 1075 CA HIS A 69 23.424 -6.514 2.758 1.00 0.00 C ATOM 1076 C HIS A 69 22.165 -7.326 2.496 1.00 0.00 C ATOM 1077 O HIS A 69 21.155 -7.181 3.187 1.00 0.00 O ATOM 1078 CB HIS A 69 23.526 -6.141 4.239 1.00 0.00 C ATOM 1079 CG HIS A 69 24.918 -5.802 4.670 1.00 0.00 C ATOM 1080 ND1 HIS A 69 25.305 -4.533 5.044 1.00 0.00 N ATOM 1081 CD2 HIS A 69 26.024 -6.574 4.772 1.00 0.00 C ATOM 1082 CE1 HIS A 69 26.586 -4.541 5.356 1.00 0.00 C ATOM 1083 NE2 HIS A 69 27.046 -5.766 5.201 1.00 0.00 N ATOM 0 H HIS A 69 24.100 -5.468 1.076 1.00 0.00 H new ATOM 0 HA HIS A 69 24.288 -7.133 2.516 1.00 0.00 H new ATOM 0 HB2 HIS A 69 22.874 -5.290 4.438 1.00 0.00 H new ATOM 0 HB3 HIS A 69 23.159 -6.972 4.842 1.00 0.00 H new ATOM 0 HD2 HIS A 69 26.090 -7.630 4.556 1.00 0.00 H new ATOM 0 HE1 HIS A 69 27.161 -3.688 5.683 1.00 0.00 H new ATOM 0 HE2 HIS A 69 28.006 -6.065 5.372 1.00 0.00 H new ATOM 1092 N GLU A 70 22.237 -8.177 1.483 1.00 0.00 N ATOM 1093 CA GLU A 70 21.153 -9.092 1.168 1.00 0.00 C ATOM 1094 C GLU A 70 21.149 -10.257 2.160 1.00 0.00 C ATOM 1095 O GLU A 70 21.922 -11.207 2.040 1.00 0.00 O ATOM 1096 CB GLU A 70 21.273 -9.589 -0.281 1.00 0.00 C ATOM 1097 CG GLU A 70 22.627 -10.198 -0.628 1.00 0.00 C ATOM 1098 CD GLU A 70 22.744 -10.564 -2.091 1.00 0.00 C ATOM 1099 OE1 GLU A 70 22.351 -11.688 -2.466 1.00 0.00 O ATOM 1100 OE2 GLU A 70 23.238 -9.729 -2.878 1.00 0.00 O ATOM 0 H GLU A 70 23.042 -8.252 0.861 1.00 0.00 H new ATOM 0 HA GLU A 70 20.203 -8.566 1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 70 20.497 -10.332 -0.463 1.00 0.00 H new ATOM 0 HB3 GLU A 70 21.080 -8.755 -0.956 1.00 0.00 H new ATOM 0 HG2 GLU A 70 23.416 -9.491 -0.370 1.00 0.00 H new ATOM 0 HG3 GLU A 70 22.787 -11.089 -0.021 1.00 0.00 H new ATOM 1107 N TYR A 71 20.281 -10.160 3.154 1.00 0.00 N ATOM 1108 CA TYR A 71 20.222 -11.142 4.231 1.00 0.00 C ATOM 1109 C TYR A 71 19.774 -12.518 3.736 1.00 0.00 C ATOM 1110 O TYR A 71 20.356 -13.530 4.129 1.00 0.00 O ATOM 1111 CB TYR A 71 19.289 -10.647 5.345 1.00 0.00 C ATOM 1112 CG TYR A 71 17.927 -10.191 4.861 1.00 0.00 C ATOM 1113 CD1 TYR A 71 17.685 -8.852 4.580 1.00 0.00 C ATOM 1114 CD2 TYR A 71 16.887 -11.096 4.686 1.00 0.00 C ATOM 1115 CE1 TYR A 71 16.447 -8.429 4.139 1.00 0.00 C ATOM 1116 CE2 TYR A 71 15.647 -10.680 4.245 1.00 0.00 C ATOM 1117 CZ TYR A 71 15.432 -9.346 3.974 1.00 0.00 C ATOM 1118 OH TYR A 71 14.199 -8.929 3.529 1.00 0.00 O ATOM 0 H TYR A 71 19.601 -9.405 3.240 1.00 0.00 H new ATOM 0 HA TYR A 71 21.232 -11.255 4.626 1.00 0.00 H new ATOM 0 HB2 TYR A 71 19.154 -11.448 6.072 1.00 0.00 H new ATOM 0 HB3 TYR A 71 19.772 -9.821 5.867 1.00 0.00 H new ATOM 0 HD1 TYR A 71 18.478 -8.130 4.709 1.00 0.00 H new ATOM 0 HD2 TYR A 71 17.052 -12.142 4.899 1.00 0.00 H new ATOM 0 HE1 TYR A 71 16.275 -7.385 3.924 1.00 0.00 H new ATOM 0 HE2 TYR A 71 14.849 -11.396 4.113 1.00 0.00 H new ATOM 0 HH TYR A 71 13.764 -8.393 4.225 1.00 0.00 H new ATOM 1128 N HIS A 72 18.770 -12.551 2.860 1.00 0.00 N ATOM 1129 CA HIS A 72 18.163 -13.810 2.416 1.00 0.00 C ATOM 1130 C HIS A 72 17.593 -14.578 3.603 1.00 0.00 C ATOM 1131 O HIS A 72 18.265 -15.435 4.181 1.00 0.00 O ATOM 1132 CB HIS A 72 19.166 -14.707 1.688 1.00 0.00 C ATOM 1133 CG HIS A 72 19.608 -14.206 0.349 1.00 0.00 C ATOM 1134 ND1 HIS A 72 19.078 -14.662 -0.840 1.00 0.00 N ATOM 1135 CD2 HIS A 72 20.557 -13.304 0.013 1.00 0.00 C ATOM 1136 CE1 HIS A 72 19.687 -14.064 -1.848 1.00 0.00 C ATOM 1137 NE2 HIS A 72 20.585 -13.236 -1.355 1.00 0.00 N ATOM 0 H HIS A 72 18.357 -11.718 2.441 1.00 0.00 H new ATOM 0 HA HIS A 72 17.366 -13.544 1.722 1.00 0.00 H new ATOM 0 HB2 HIS A 72 20.045 -14.832 2.321 1.00 0.00 H new ATOM 0 HB3 HIS A 72 18.722 -15.694 1.561 1.00 0.00 H new ATOM 0 HD2 HIS A 72 21.177 -12.742 0.695 1.00 0.00 H new ATOM 0 HE1 HIS A 72 19.484 -14.226 -2.896 1.00 0.00 H new ATOM 0 HE2 HIS A 72 21.203 -12.639 -1.905 1.00 0.00 H new ATOM 1146 N THR A 73 16.368 -14.265 3.980 1.00 0.00 N ATOM 1147 CA THR A 73 15.717 -14.955 5.079 1.00 0.00 C ATOM 1148 C THR A 73 14.214 -15.049 4.824 1.00 0.00 C ATOM 1149 O THR A 73 13.779 -16.039 4.203 1.00 0.00 O ATOM 1150 CB THR A 73 15.983 -14.252 6.428 1.00 0.00 C ATOM 1151 OG1 THR A 73 17.395 -14.047 6.603 1.00 0.00 O ATOM 1152 CG2 THR A 73 15.449 -15.081 7.589 1.00 0.00 C ATOM 1153 OXT THR A 73 13.477 -14.128 5.222 1.00 0.00 O ATOM 0 H THR A 73 15.803 -13.538 3.542 1.00 0.00 H new ATOM 0 HA THR A 73 16.137 -15.959 5.137 1.00 0.00 H new ATOM 0 HB THR A 73 15.468 -13.291 6.416 1.00 0.00 H new ATOM 0 HG1 THR A 73 17.557 -13.599 7.460 1.00 0.00 H new ATOM 0 HG21 THR A 73 15.649 -14.564 8.528 1.00 0.00 H new ATOM 0 HG22 THR A 73 14.374 -15.220 7.473 1.00 0.00 H new ATOM 0 HG23 THR A 73 15.941 -16.053 7.598 1.00 0.00 H new TER 1161 THR A 73 HETATM 1162 ZN ZN A 101 11.651 0.190 2.526 1.00 0.00 ZN