USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 633 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 1 MET N :NH3+ -122:sc= -0.202 (180deg=-5.01!) USER MOD Set 1.2: A 63 SER OG : rot 180:sc= 0.851 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0172 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -68:sc= 0.76 USER MOD Single : A 17 SER OG : rot -64:sc= 0.714 USER MOD Single : A 19 THR OG1 : rot 177:sc= 0.312 USER MOD Single : A 22 ASN : amide:sc= -0.312 X(o=-0.31,f=-0.044) USER MOD Single : A 23 THR OG1 : rot 167:sc= 1.19 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 126:sc= -0.133 (180deg=-0.694) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 ASN :FLIP amide:sc= -0.485 F(o=-1.4,f=-0.48) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 80:sc= 0.543 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00773) USER MOD Single : A 50 GLN : amide:sc= -0.0149 X(o=-0.015,f=-0.16) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot -47:sc= 0.748 USER MOD Single : A 61 GLN : amide:sc= -0.0091 X(o=-0.0091,f=-0.36) USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 49:sc= 0.247 USER MOD Single : A 69 HIS : no HE2:sc= -1.87 K(o=-1.9,f=-3.7) USER MOD Single : A 70 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.282 0.197 -0.238 1.00 1.23 N ATOM 2 CA MET A 1 2.065 0.122 -1.465 1.00 65.24 C ATOM 3 C MET A 1 1.426 -0.842 -2.460 1.00 22.11 C ATOM 4 O MET A 1 0.928 -0.429 -3.508 1.00 1.10 O ATOM 5 CB MET A 1 3.497 -0.321 -1.156 1.00 72.11 C ATOM 6 CG MET A 1 4.495 0.048 -2.242 1.00 20.44 C ATOM 7 SD MET A 1 5.632 1.349 -1.727 1.00 21.34 S ATOM 8 CE MET A 1 6.221 1.932 -3.315 1.00 14.14 C ATOM 0 H1 MET A 1 0.991 1.182 -0.071 1.00 1.23 H new ATOM 0 H2 MET A 1 0.437 -0.403 -0.328 1.00 1.23 H new ATOM 0 H3 MET A 1 1.858 -0.134 0.562 1.00 1.23 H new ATOM 0 HA MET A 1 2.088 1.116 -1.912 1.00 65.24 H new ATOM 0 HB2 MET A 1 3.813 0.130 -0.215 1.00 72.11 H new ATOM 0 HB3 MET A 1 3.511 -1.401 -1.013 1.00 72.11 H new ATOM 0 HG2 MET A 1 5.065 -0.838 -2.522 1.00 20.44 H new ATOM 0 HG3 MET A 1 3.955 0.374 -3.131 1.00 20.44 H new ATOM 0 HE1 MET A 1 6.935 2.741 -3.163 1.00 14.14 H new ATOM 0 HE2 MET A 1 6.707 1.113 -3.846 1.00 14.14 H new ATOM 0 HE3 MET A 1 5.379 2.297 -3.904 1.00 14.14 H new ATOM 18 N LEU A 2 1.444 -2.128 -2.126 1.00 14.44 N ATOM 19 CA LEU A 2 0.866 -3.151 -2.990 1.00 15.22 C ATOM 20 C LEU A 2 -0.439 -3.683 -2.406 1.00 30.53 C ATOM 21 O LEU A 2 -0.480 -4.137 -1.261 1.00 41.31 O ATOM 22 CB LEU A 2 1.856 -4.300 -3.186 1.00 42.33 C ATOM 23 CG LEU A 2 1.304 -5.554 -3.865 1.00 12.32 C ATOM 24 CD1 LEU A 2 2.379 -6.222 -4.708 1.00 32.24 C ATOM 25 CD2 LEU A 2 0.756 -6.524 -2.828 1.00 3.20 C ATOM 0 H LEU A 2 1.853 -2.487 -1.263 1.00 14.44 H new ATOM 0 HA LEU A 2 0.651 -2.696 -3.957 1.00 15.22 H new ATOM 0 HB2 LEU A 2 2.696 -3.932 -3.775 1.00 42.33 H new ATOM 0 HB3 LEU A 2 2.250 -4.583 -2.210 1.00 42.33 H new ATOM 0 HG LEU A 2 0.487 -5.258 -4.524 1.00 12.32 H new ATOM 0 HD11 LEU A 2 1.968 -7.112 -5.183 1.00 32.24 H new ATOM 0 HD12 LEU A 2 2.724 -5.528 -5.475 1.00 32.24 H new ATOM 0 HD13 LEU A 2 3.217 -6.505 -4.071 1.00 32.24 H new ATOM 0 HD21 LEU A 2 0.367 -7.411 -3.329 1.00 3.20 H new ATOM 0 HD22 LEU A 2 1.553 -6.814 -2.144 1.00 3.20 H new ATOM 0 HD23 LEU A 2 -0.046 -6.043 -2.268 1.00 3.20 H new ATOM 37 N LEU A 3 -1.503 -3.628 -3.200 1.00 3.14 N ATOM 38 CA LEU A 3 -2.809 -4.107 -2.762 1.00 74.05 C ATOM 39 C LEU A 3 -3.516 -4.862 -3.884 1.00 42.21 C ATOM 40 O LEU A 3 -3.336 -4.556 -5.063 1.00 5.31 O ATOM 41 CB LEU A 3 -3.675 -2.935 -2.297 1.00 41.44 C ATOM 42 CG LEU A 3 -4.364 -2.130 -3.400 1.00 73.31 C ATOM 43 CD1 LEU A 3 -5.287 -1.082 -2.799 1.00 12.15 C ATOM 44 CD2 LEU A 3 -3.333 -1.477 -4.308 1.00 63.44 C ATOM 0 H LEU A 3 -1.487 -3.257 -4.150 1.00 3.14 H new ATOM 0 HA LEU A 3 -2.656 -4.791 -1.927 1.00 74.05 H new ATOM 0 HB2 LEU A 3 -4.441 -3.320 -1.624 1.00 41.44 H new ATOM 0 HB3 LEU A 3 -3.051 -2.256 -1.715 1.00 41.44 H new ATOM 0 HG LEU A 3 -4.965 -2.813 -3.999 1.00 73.31 H new ATOM 0 HD11 LEU A 3 -5.768 -0.519 -3.599 1.00 12.15 H new ATOM 0 HD12 LEU A 3 -6.048 -1.572 -2.192 1.00 12.15 H new ATOM 0 HD13 LEU A 3 -4.708 -0.402 -2.175 1.00 12.15 H new ATOM 0 HD21 LEU A 3 -3.842 -0.909 -5.087 1.00 63.44 H new ATOM 0 HD22 LEU A 3 -2.704 -0.807 -3.722 1.00 63.44 H new ATOM 0 HD23 LEU A 3 -2.713 -2.247 -4.767 1.00 63.44 H new ATOM 56 N LYS A 4 -4.322 -5.849 -3.509 1.00 54.14 N ATOM 57 CA LYS A 4 -5.060 -6.646 -4.482 1.00 62.23 C ATOM 58 C LYS A 4 -6.555 -6.354 -4.404 1.00 42.33 C ATOM 59 O LYS A 4 -7.213 -6.692 -3.420 1.00 52.25 O ATOM 60 CB LYS A 4 -4.808 -8.137 -4.246 1.00 70.13 C ATOM 61 CG LYS A 4 -5.722 -9.043 -5.053 1.00 21.42 C ATOM 62 CD LYS A 4 -5.399 -10.510 -4.821 1.00 13.05 C ATOM 63 CE LYS A 4 -6.306 -11.119 -3.762 1.00 73.45 C ATOM 64 NZ LYS A 4 -5.772 -12.412 -3.252 1.00 31.31 N ATOM 0 H LYS A 4 -4.481 -6.117 -2.538 1.00 54.14 H new ATOM 0 HA LYS A 4 -4.707 -6.376 -5.477 1.00 62.23 H new ATOM 0 HB2 LYS A 4 -3.772 -8.366 -4.495 1.00 70.13 H new ATOM 0 HB3 LYS A 4 -4.937 -8.356 -3.186 1.00 70.13 H new ATOM 0 HG2 LYS A 4 -6.760 -8.850 -4.781 1.00 21.42 H new ATOM 0 HG3 LYS A 4 -5.622 -8.811 -6.113 1.00 21.42 H new ATOM 0 HD2 LYS A 4 -5.508 -11.060 -5.756 1.00 13.05 H new ATOM 0 HD3 LYS A 4 -4.359 -10.610 -4.512 1.00 13.05 H new ATOM 0 HE2 LYS A 4 -6.417 -10.420 -2.933 1.00 73.45 H new ATOM 0 HE3 LYS A 4 -7.300 -11.277 -4.182 1.00 73.45 H new ATOM 0 HZ1 LYS A 4 -6.418 -12.795 -2.533 1.00 31.31 H new ATOM 0 HZ2 LYS A 4 -5.690 -13.088 -4.038 1.00 31.31 H new ATOM 0 HZ3 LYS A 4 -4.835 -12.258 -2.829 1.00 31.31 H new ATOM 78 N VAL A 5 -7.085 -5.725 -5.448 1.00 55.41 N ATOM 79 CA VAL A 5 -8.504 -5.389 -5.499 1.00 25.23 C ATOM 80 C VAL A 5 -9.256 -6.325 -6.438 1.00 53.30 C ATOM 81 O VAL A 5 -8.894 -6.475 -7.605 1.00 41.31 O ATOM 82 CB VAL A 5 -8.720 -3.935 -5.958 1.00 33.13 C ATOM 83 CG1 VAL A 5 -8.153 -2.962 -4.936 1.00 23.14 C ATOM 84 CG2 VAL A 5 -8.094 -3.710 -7.326 1.00 11.44 C ATOM 0 H VAL A 5 -6.554 -5.438 -6.270 1.00 55.41 H new ATOM 0 HA VAL A 5 -8.894 -5.504 -4.488 1.00 25.23 H new ATOM 0 HB VAL A 5 -9.792 -3.754 -6.040 1.00 33.13 H new ATOM 0 HG11 VAL A 5 -8.315 -1.940 -5.278 1.00 23.14 H new ATOM 0 HG12 VAL A 5 -8.653 -3.108 -3.978 1.00 23.14 H new ATOM 0 HG13 VAL A 5 -7.084 -3.140 -4.818 1.00 23.14 H new ATOM 0 HG21 VAL A 5 -8.256 -2.677 -7.635 1.00 11.44 H new ATOM 0 HG22 VAL A 5 -7.024 -3.909 -7.274 1.00 11.44 H new ATOM 0 HG23 VAL A 5 -8.553 -4.382 -8.051 1.00 11.44 H new ATOM 94 N LYS A 6 -10.307 -6.952 -5.922 1.00 34.53 N ATOM 95 CA LYS A 6 -11.114 -7.873 -6.714 1.00 34.13 C ATOM 96 C LYS A 6 -12.587 -7.478 -6.673 1.00 72.24 C ATOM 97 O LYS A 6 -13.173 -7.332 -5.600 1.00 41.00 O ATOM 98 CB LYS A 6 -10.945 -9.304 -6.199 1.00 61.43 C ATOM 99 CG LYS A 6 -11.133 -9.438 -4.698 1.00 53.50 C ATOM 100 CD LYS A 6 -12.204 -10.461 -4.359 1.00 51.10 C ATOM 101 CE LYS A 6 -11.743 -11.876 -4.674 1.00 3.42 C ATOM 102 NZ LYS A 6 -12.127 -12.836 -3.602 1.00 52.24 N ATOM 0 H LYS A 6 -10.620 -6.839 -4.958 1.00 34.53 H new ATOM 0 HA LYS A 6 -10.770 -7.822 -7.747 1.00 34.13 H new ATOM 0 HB2 LYS A 6 -11.662 -9.950 -6.705 1.00 61.43 H new ATOM 0 HB3 LYS A 6 -9.950 -9.662 -6.465 1.00 61.43 H new ATOM 0 HG2 LYS A 6 -10.190 -9.731 -4.237 1.00 53.50 H new ATOM 0 HG3 LYS A 6 -11.406 -8.471 -4.277 1.00 53.50 H new ATOM 0 HD2 LYS A 6 -12.458 -10.387 -3.302 1.00 51.10 H new ATOM 0 HD3 LYS A 6 -13.111 -10.239 -4.921 1.00 51.10 H new ATOM 0 HE2 LYS A 6 -12.177 -12.197 -5.621 1.00 3.42 H new ATOM 0 HE3 LYS A 6 -10.660 -11.886 -4.800 1.00 3.42 H new ATOM 0 HZ1 LYS A 6 -11.795 -13.789 -3.854 1.00 52.24 H new ATOM 0 HZ2 LYS A 6 -11.693 -12.544 -2.703 1.00 52.24 H new ATOM 0 HZ3 LYS A 6 -13.162 -12.846 -3.499 1.00 52.24 H new ATOM 116 N THR A 7 -13.182 -7.308 -7.850 1.00 72.12 N ATOM 117 CA THR A 7 -14.586 -6.931 -7.949 1.00 54.12 C ATOM 118 C THR A 7 -15.489 -8.158 -7.912 1.00 35.42 C ATOM 119 O THR A 7 -15.017 -9.292 -8.001 1.00 54.21 O ATOM 120 CB THR A 7 -14.866 -6.141 -9.242 1.00 31.12 C ATOM 121 OG1 THR A 7 -13.633 -5.706 -9.826 1.00 55.42 O ATOM 122 CG2 THR A 7 -15.752 -4.937 -8.959 1.00 74.44 C ATOM 0 H THR A 7 -12.713 -7.426 -8.748 1.00 72.12 H new ATOM 0 HA THR A 7 -14.804 -6.297 -7.090 1.00 54.12 H new ATOM 0 HB THR A 7 -15.386 -6.799 -9.939 1.00 31.12 H new ATOM 0 HG1 THR A 7 -13.819 -5.206 -10.648 1.00 55.42 H new ATOM 0 HG21 THR A 7 -15.936 -4.395 -9.886 1.00 74.44 H new ATOM 0 HG22 THR A 7 -16.701 -5.274 -8.541 1.00 74.44 H new ATOM 0 HG23 THR A 7 -15.255 -4.279 -8.246 1.00 74.44 H new ATOM 130 N VAL A 8 -16.792 -7.926 -7.780 1.00 4.42 N ATOM 131 CA VAL A 8 -17.762 -9.013 -7.732 1.00 64.14 C ATOM 132 C VAL A 8 -17.835 -9.742 -9.069 1.00 72.42 C ATOM 133 O VAL A 8 -18.432 -10.814 -9.171 1.00 63.31 O ATOM 134 CB VAL A 8 -19.165 -8.497 -7.363 1.00 73.45 C ATOM 135 CG1 VAL A 8 -19.724 -7.627 -8.478 1.00 55.42 C ATOM 136 CG2 VAL A 8 -20.099 -9.661 -7.066 1.00 23.14 C ATOM 0 H VAL A 8 -17.200 -6.994 -7.704 1.00 4.42 H new ATOM 0 HA VAL A 8 -17.424 -9.706 -6.961 1.00 64.14 H new ATOM 0 HB VAL A 8 -19.084 -7.886 -6.464 1.00 73.45 H new ATOM 0 HG11 VAL A 8 -20.716 -7.271 -8.199 1.00 55.42 H new ATOM 0 HG12 VAL A 8 -19.065 -6.774 -8.639 1.00 55.42 H new ATOM 0 HG13 VAL A 8 -19.792 -8.211 -9.396 1.00 55.42 H new ATOM 0 HG21 VAL A 8 -21.086 -9.278 -6.807 1.00 23.14 H new ATOM 0 HG22 VAL A 8 -20.177 -10.299 -7.946 1.00 23.14 H new ATOM 0 HG23 VAL A 8 -19.704 -10.241 -6.232 1.00 23.14 H new ATOM 146 N SER A 9 -17.224 -9.154 -10.093 1.00 33.05 N ATOM 147 CA SER A 9 -17.223 -9.746 -11.425 1.00 70.11 C ATOM 148 C SER A 9 -16.043 -10.698 -11.595 1.00 72.34 C ATOM 149 O SER A 9 -15.728 -11.121 -12.707 1.00 34.21 O ATOM 150 CB SER A 9 -17.168 -8.652 -12.493 1.00 2.44 C ATOM 151 OG SER A 9 -18.470 -8.272 -12.902 1.00 34.21 O ATOM 0 H SER A 9 -16.723 -8.268 -10.025 1.00 33.05 H new ATOM 0 HA SER A 9 -18.146 -10.313 -11.544 1.00 70.11 H new ATOM 0 HB2 SER A 9 -16.639 -7.783 -12.101 1.00 2.44 H new ATOM 0 HB3 SER A 9 -16.603 -9.008 -13.354 1.00 2.44 H new ATOM 0 HG SER A 9 -18.407 -7.571 -13.584 1.00 34.21 H new ATOM 157 N ASN A 10 -15.394 -11.031 -10.484 1.00 74.12 N ATOM 158 CA ASN A 10 -14.248 -11.933 -10.509 1.00 55.12 C ATOM 159 C ASN A 10 -13.063 -11.287 -11.221 1.00 14.05 C ATOM 160 O ASN A 10 -12.315 -11.954 -11.935 1.00 25.23 O ATOM 161 CB ASN A 10 -14.621 -13.245 -11.203 1.00 4.12 C ATOM 162 CG ASN A 10 -14.151 -14.462 -10.428 1.00 54.55 C ATOM 163 OD1 ASN A 10 -13.160 -15.096 -10.789 1.00 21.11 O ATOM 164 ND2 ASN A 10 -14.864 -14.793 -9.358 1.00 53.51 N ATOM 0 H ASN A 10 -15.642 -10.690 -9.555 1.00 74.12 H new ATOM 0 HA ASN A 10 -13.960 -12.143 -9.479 1.00 55.12 H new ATOM 0 HB2 ASN A 10 -15.703 -13.292 -11.328 1.00 4.12 H new ATOM 0 HB3 ASN A 10 -14.184 -13.262 -12.201 1.00 4.12 H new ATOM 0 HD21 ASN A 10 -14.597 -15.602 -8.798 1.00 53.51 H new ATOM 0 HD22 ASN A 10 -15.679 -14.238 -9.096 1.00 53.51 H new ATOM 171 N LYS A 11 -12.899 -9.984 -11.020 1.00 3.11 N ATOM 172 CA LYS A 11 -11.804 -9.246 -11.640 1.00 32.24 C ATOM 173 C LYS A 11 -10.774 -8.823 -10.597 1.00 72.30 C ATOM 174 O LYS A 11 -10.874 -7.744 -10.013 1.00 72.21 O ATOM 175 CB LYS A 11 -12.342 -8.014 -12.370 1.00 42.41 C ATOM 176 CG LYS A 11 -13.094 -8.344 -13.648 1.00 2.32 C ATOM 177 CD LYS A 11 -13.394 -7.093 -14.457 1.00 34.12 C ATOM 178 CE LYS A 11 -14.071 -7.432 -15.776 1.00 73.00 C ATOM 179 NZ LYS A 11 -13.354 -6.835 -16.937 1.00 32.42 N ATOM 0 H LYS A 11 -13.510 -9.417 -10.433 1.00 3.11 H new ATOM 0 HA LYS A 11 -11.317 -9.904 -12.360 1.00 32.24 H new ATOM 0 HB2 LYS A 11 -13.004 -7.466 -11.700 1.00 42.41 H new ATOM 0 HB3 LYS A 11 -11.510 -7.351 -12.609 1.00 42.41 H new ATOM 0 HG2 LYS A 11 -12.504 -9.035 -14.250 1.00 2.32 H new ATOM 0 HG3 LYS A 11 -14.027 -8.852 -13.402 1.00 2.32 H new ATOM 0 HD2 LYS A 11 -14.035 -6.429 -13.878 1.00 34.12 H new ATOM 0 HD3 LYS A 11 -12.467 -6.553 -14.651 1.00 34.12 H new ATOM 0 HE2 LYS A 11 -14.115 -8.515 -15.894 1.00 73.00 H new ATOM 0 HE3 LYS A 11 -15.099 -7.071 -15.760 1.00 73.00 H new ATOM 0 HZ1 LYS A 11 -13.846 -7.089 -17.817 1.00 32.42 H new ATOM 0 HZ2 LYS A 11 -13.334 -5.800 -16.838 1.00 32.42 H new ATOM 0 HZ3 LYS A 11 -12.380 -7.199 -16.968 1.00 32.42 H new ATOM 193 N VAL A 12 -9.783 -9.680 -10.369 1.00 15.20 N ATOM 194 CA VAL A 12 -8.733 -9.394 -9.399 1.00 15.42 C ATOM 195 C VAL A 12 -7.535 -8.729 -10.066 1.00 64.34 C ATOM 196 O VAL A 12 -7.072 -9.173 -11.118 1.00 33.11 O ATOM 197 CB VAL A 12 -8.265 -10.675 -8.685 1.00 24.24 C ATOM 198 CG1 VAL A 12 -7.346 -10.333 -7.521 1.00 53.13 C ATOM 199 CG2 VAL A 12 -9.460 -11.488 -8.210 1.00 2.31 C ATOM 0 H VAL A 12 -9.686 -10.578 -10.843 1.00 15.20 H new ATOM 0 HA VAL A 12 -9.159 -8.712 -8.663 1.00 15.42 H new ATOM 0 HB VAL A 12 -7.702 -11.280 -9.396 1.00 24.24 H new ATOM 0 HG11 VAL A 12 -7.025 -11.251 -7.029 1.00 53.13 H new ATOM 0 HG12 VAL A 12 -6.473 -9.796 -7.892 1.00 53.13 H new ATOM 0 HG13 VAL A 12 -7.881 -9.706 -6.807 1.00 53.13 H new ATOM 0 HG21 VAL A 12 -9.110 -12.390 -7.708 1.00 2.31 H new ATOM 0 HG22 VAL A 12 -10.052 -10.892 -7.515 1.00 2.31 H new ATOM 0 HG23 VAL A 12 -10.075 -11.765 -9.066 1.00 2.31 H new ATOM 209 N ILE A 13 -7.036 -7.664 -9.449 1.00 25.14 N ATOM 210 CA ILE A 13 -5.889 -6.940 -9.982 1.00 40.54 C ATOM 211 C ILE A 13 -4.880 -6.621 -8.884 1.00 71.12 C ATOM 212 O ILE A 13 -5.190 -5.905 -7.932 1.00 71.25 O ATOM 213 CB ILE A 13 -6.320 -5.627 -10.664 1.00 61.53 C ATOM 214 CG1 ILE A 13 -7.449 -5.893 -11.663 1.00 5.13 C ATOM 215 CG2 ILE A 13 -5.133 -4.977 -11.359 1.00 1.01 C ATOM 216 CD1 ILE A 13 -7.042 -6.792 -12.809 1.00 71.11 C ATOM 0 H ILE A 13 -7.408 -7.283 -8.579 1.00 25.14 H new ATOM 0 HA ILE A 13 -5.423 -7.590 -10.723 1.00 40.54 H new ATOM 0 HB ILE A 13 -6.689 -4.942 -9.901 1.00 61.53 H new ATOM 0 HG12 ILE A 13 -8.289 -6.346 -11.137 1.00 5.13 H new ATOM 0 HG13 ILE A 13 -7.800 -4.942 -12.064 1.00 5.13 H new ATOM 0 HG21 ILE A 13 -5.453 -4.051 -11.836 1.00 1.01 H new ATOM 0 HG22 ILE A 13 -4.357 -4.758 -10.625 1.00 1.01 H new ATOM 0 HG23 ILE A 13 -4.737 -5.656 -12.114 1.00 1.01 H new ATOM 0 HD11 ILE A 13 -7.891 -6.937 -13.477 1.00 71.11 H new ATOM 0 HD12 ILE A 13 -6.222 -6.331 -13.359 1.00 71.11 H new ATOM 0 HD13 ILE A 13 -6.719 -7.757 -12.418 1.00 71.11 H new ATOM 228 N GLN A 14 -3.672 -7.156 -9.025 1.00 23.50 N ATOM 229 CA GLN A 14 -2.617 -6.928 -8.045 1.00 24.02 C ATOM 230 C GLN A 14 -1.614 -5.898 -8.554 1.00 52.33 C ATOM 231 O GLN A 14 -0.893 -6.145 -9.521 1.00 51.33 O ATOM 232 CB GLN A 14 -1.899 -8.240 -7.722 1.00 45.52 C ATOM 233 CG GLN A 14 -1.125 -8.204 -6.414 1.00 43.42 C ATOM 234 CD GLN A 14 -0.344 -9.479 -6.163 1.00 12.33 C ATOM 235 OE1 GLN A 14 -0.822 -10.390 -5.486 1.00 12.41 O ATOM 236 NE2 GLN A 14 0.864 -9.551 -6.708 1.00 5.51 N ATOM 0 H GLN A 14 -3.399 -7.750 -9.808 1.00 23.50 H new ATOM 0 HA GLN A 14 -3.078 -6.541 -7.136 1.00 24.02 H new ATOM 0 HB2 GLN A 14 -2.633 -9.045 -7.678 1.00 45.52 H new ATOM 0 HB3 GLN A 14 -1.212 -8.478 -8.534 1.00 45.52 H new ATOM 0 HG2 GLN A 14 -0.438 -7.358 -6.426 1.00 43.42 H new ATOM 0 HG3 GLN A 14 -1.819 -8.039 -5.590 1.00 43.42 H new ATOM 0 HE21 GLN A 14 1.221 -8.772 -7.262 1.00 5.51 H new ATOM 0 HE22 GLN A 14 1.435 -10.385 -6.573 1.00 5.51 H new ATOM 245 N ILE A 15 -1.575 -4.743 -7.898 1.00 21.11 N ATOM 246 CA ILE A 15 -0.660 -3.676 -8.284 1.00 53.04 C ATOM 247 C ILE A 15 0.282 -3.318 -7.140 1.00 72.01 C ATOM 248 O ILE A 15 -0.052 -3.493 -5.968 1.00 11.24 O ATOM 249 CB ILE A 15 -1.423 -2.411 -8.721 1.00 71.31 C ATOM 250 CG1 ILE A 15 -2.314 -1.908 -7.583 1.00 63.12 C ATOM 251 CG2 ILE A 15 -2.253 -2.696 -9.964 1.00 41.01 C ATOM 252 CD1 ILE A 15 -3.684 -2.548 -7.560 1.00 52.34 C ATOM 0 H ILE A 15 -2.166 -4.522 -7.097 1.00 21.11 H new ATOM 0 HA ILE A 15 -0.078 -4.049 -9.127 1.00 53.04 H new ATOM 0 HB ILE A 15 -0.699 -1.633 -8.962 1.00 71.31 H new ATOM 0 HG12 ILE A 15 -1.817 -2.099 -6.632 1.00 63.12 H new ATOM 0 HG13 ILE A 15 -2.428 -0.828 -7.672 1.00 63.12 H new ATOM 0 HG21 ILE A 15 -2.786 -1.793 -10.260 1.00 41.01 H new ATOM 0 HG22 ILE A 15 -1.597 -3.013 -10.775 1.00 41.01 H new ATOM 0 HG23 ILE A 15 -2.971 -3.487 -9.748 1.00 41.01 H new ATOM 0 HD11 ILE A 15 -4.260 -2.144 -6.728 1.00 52.34 H new ATOM 0 HD12 ILE A 15 -4.201 -2.336 -8.496 1.00 52.34 H new ATOM 0 HD13 ILE A 15 -3.580 -3.626 -7.440 1.00 52.34 H new ATOM 264 N THR A 16 1.462 -2.814 -7.488 1.00 12.32 N ATOM 265 CA THR A 16 2.453 -2.430 -6.490 1.00 52.05 C ATOM 266 C THR A 16 2.872 -0.974 -6.663 1.00 74.42 C ATOM 267 O THR A 16 4.026 -0.684 -6.978 1.00 14.33 O ATOM 268 CB THR A 16 3.704 -3.325 -6.568 1.00 41.05 C ATOM 269 OG1 THR A 16 4.720 -2.824 -5.693 1.00 2.22 O ATOM 270 CG2 THR A 16 4.238 -3.385 -7.992 1.00 24.35 C ATOM 0 H THR A 16 1.755 -2.662 -8.453 1.00 12.32 H new ATOM 0 HA THR A 16 1.985 -2.557 -5.514 1.00 52.05 H new ATOM 0 HB THR A 16 3.423 -4.332 -6.259 1.00 41.05 H new ATOM 0 HG1 THR A 16 5.052 -1.967 -6.034 1.00 2.22 H new ATOM 0 HG21 THR A 16 5.121 -4.023 -8.023 1.00 24.35 H new ATOM 0 HG22 THR A 16 3.472 -3.794 -8.651 1.00 24.35 H new ATOM 0 HG23 THR A 16 4.503 -2.381 -8.324 1.00 24.35 H new ATOM 278 N SER A 17 1.927 -0.063 -6.455 1.00 12.01 N ATOM 279 CA SER A 17 2.198 1.363 -6.591 1.00 15.42 C ATOM 280 C SER A 17 1.001 2.190 -6.129 1.00 60.12 C ATOM 281 O SER A 17 0.211 2.668 -6.944 1.00 14.43 O ATOM 282 CB SER A 17 2.537 1.704 -8.043 1.00 72.43 C ATOM 283 OG SER A 17 2.392 3.092 -8.289 1.00 71.43 O ATOM 0 H SER A 17 0.967 -0.287 -6.192 1.00 12.01 H new ATOM 0 HA SER A 17 3.052 1.607 -5.959 1.00 15.42 H new ATOM 0 HB2 SER A 17 3.560 1.398 -8.262 1.00 72.43 H new ATOM 0 HB3 SER A 17 1.886 1.143 -8.713 1.00 72.43 H new ATOM 0 HG SER A 17 1.454 3.349 -8.169 1.00 71.43 H new ATOM 289 N LEU A 18 0.874 2.353 -4.817 1.00 42.50 N ATOM 290 CA LEU A 18 -0.226 3.122 -4.245 1.00 3.14 C ATOM 291 C LEU A 18 0.265 4.469 -3.724 1.00 54.40 C ATOM 292 O LEU A 18 1.438 4.627 -3.384 1.00 33.10 O ATOM 293 CB LEU A 18 -0.889 2.336 -3.112 1.00 64.44 C ATOM 294 CG LEU A 18 -2.410 2.202 -3.189 1.00 0.41 C ATOM 295 CD1 LEU A 18 -2.831 1.666 -4.548 1.00 32.50 C ATOM 296 CD2 LEU A 18 -2.923 1.301 -2.075 1.00 51.31 C ATOM 0 H LEU A 18 1.519 1.963 -4.129 1.00 42.50 H new ATOM 0 HA LEU A 18 -0.959 3.302 -5.032 1.00 3.14 H new ATOM 0 HB2 LEU A 18 -0.457 1.336 -3.089 1.00 64.44 H new ATOM 0 HB3 LEU A 18 -0.634 2.815 -2.167 1.00 64.44 H new ATOM 0 HG LEU A 18 -2.850 3.191 -3.060 1.00 0.41 H new ATOM 0 HD11 LEU A 18 -3.917 1.577 -4.584 1.00 32.50 H new ATOM 0 HD12 LEU A 18 -2.497 2.350 -5.328 1.00 32.50 H new ATOM 0 HD13 LEU A 18 -2.382 0.686 -4.708 1.00 32.50 H new ATOM 0 HD21 LEU A 18 -4.007 1.217 -2.145 1.00 51.31 H new ATOM 0 HD22 LEU A 18 -2.475 0.312 -2.172 1.00 51.31 H new ATOM 0 HD23 LEU A 18 -2.654 1.728 -1.109 1.00 51.31 H new ATOM 308 N THR A 19 -0.642 5.440 -3.662 1.00 72.30 N ATOM 309 CA THR A 19 -0.303 6.773 -3.182 1.00 0.31 C ATOM 310 C THR A 19 -0.439 6.863 -1.666 1.00 64.12 C ATOM 311 O THR A 19 -0.835 5.899 -1.011 1.00 23.12 O ATOM 312 CB THR A 19 -1.196 7.848 -3.830 1.00 70.12 C ATOM 313 OG1 THR A 19 -1.785 7.336 -5.031 1.00 11.12 O ATOM 314 CG2 THR A 19 -0.392 9.100 -4.147 1.00 55.04 C ATOM 0 H THR A 19 -1.617 5.327 -3.939 1.00 72.30 H new ATOM 0 HA THR A 19 0.734 6.955 -3.463 1.00 0.31 H new ATOM 0 HB THR A 19 -1.983 8.110 -3.123 1.00 70.12 H new ATOM 0 HG1 THR A 19 -2.384 8.010 -5.415 1.00 11.12 H new ATOM 0 HG21 THR A 19 -1.044 9.845 -4.604 1.00 55.04 H new ATOM 0 HG22 THR A 19 0.031 9.503 -3.227 1.00 55.04 H new ATOM 0 HG23 THR A 19 0.413 8.850 -4.838 1.00 55.04 H new ATOM 322 N ASP A 20 -0.108 8.026 -1.115 1.00 72.42 N ATOM 323 CA ASP A 20 -0.195 8.242 0.324 1.00 30.44 C ATOM 324 C ASP A 20 -1.089 9.436 0.642 1.00 41.43 C ATOM 325 O ASP A 20 -1.224 9.833 1.799 1.00 34.24 O ATOM 326 CB ASP A 20 1.199 8.461 0.914 1.00 42.33 C ATOM 327 CG ASP A 20 2.116 9.211 -0.033 1.00 22.23 C ATOM 328 OD1 ASP A 20 1.660 10.201 -0.642 1.00 12.24 O ATOM 329 OD2 ASP A 20 3.291 8.807 -0.164 1.00 14.52 O ATOM 0 H ASP A 20 0.223 8.833 -1.643 1.00 72.42 H new ATOM 0 HA ASP A 20 -0.635 7.352 0.774 1.00 30.44 H new ATOM 0 HB2 ASP A 20 1.112 9.017 1.848 1.00 42.33 H new ATOM 0 HB3 ASP A 20 1.643 7.496 1.158 1.00 42.33 H new ATOM 334 N ASP A 21 -1.695 10.006 -0.394 1.00 15.24 N ATOM 335 CA ASP A 21 -2.577 11.156 -0.226 1.00 4.14 C ATOM 336 C ASP A 21 -4.035 10.716 -0.151 1.00 55.40 C ATOM 337 O ASP A 21 -4.763 11.098 0.765 1.00 24.41 O ATOM 338 CB ASP A 21 -2.387 12.144 -1.378 1.00 21.31 C ATOM 339 CG ASP A 21 -1.816 13.470 -0.916 1.00 23.22 C ATOM 340 OD1 ASP A 21 -0.670 13.481 -0.420 1.00 0.24 O ATOM 341 OD2 ASP A 21 -2.515 14.496 -1.049 1.00 42.24 O ATOM 0 H ASP A 21 -1.592 9.691 -1.359 1.00 15.24 H new ATOM 0 HA ASP A 21 -2.317 11.649 0.711 1.00 4.14 H new ATOM 0 HB2 ASP A 21 -1.723 11.706 -2.123 1.00 21.31 H new ATOM 0 HB3 ASP A 21 -3.346 12.315 -1.867 1.00 21.31 H new ATOM 346 N ASN A 22 -4.456 9.913 -1.122 1.00 75.14 N ATOM 347 CA ASN A 22 -5.829 9.423 -1.168 1.00 33.33 C ATOM 348 C ASN A 22 -5.869 7.903 -1.039 1.00 63.11 C ATOM 349 O ASN A 22 -6.702 7.350 -0.320 1.00 3.43 O ATOM 350 CB ASN A 22 -6.504 9.853 -2.472 1.00 3.01 C ATOM 351 CG ASN A 22 -7.023 11.276 -2.412 1.00 13.53 C ATOM 352 OD1 ASN A 22 -6.638 12.124 -3.217 1.00 4.43 O ATOM 353 ND2 ASN A 22 -7.903 11.545 -1.454 1.00 73.01 N ATOM 0 H ASN A 22 -3.866 9.587 -1.888 1.00 75.14 H new ATOM 0 HA ASN A 22 -6.370 9.856 -0.327 1.00 33.33 H new ATOM 0 HB2 ASN A 22 -5.793 9.763 -3.293 1.00 3.01 H new ATOM 0 HB3 ASN A 22 -7.330 9.177 -2.690 1.00 3.01 H new ATOM 0 HD21 ASN A 22 -8.288 12.485 -1.364 1.00 73.01 H new ATOM 0 HD22 ASN A 22 -8.194 10.811 -0.808 1.00 73.01 H new ATOM 360 N THR A 23 -4.961 7.231 -1.741 1.00 54.23 N ATOM 361 CA THR A 23 -4.892 5.776 -1.707 1.00 32.13 C ATOM 362 C THR A 23 -6.187 5.152 -2.213 1.00 34.41 C ATOM 363 O THR A 23 -6.288 4.766 -3.378 1.00 45.11 O ATOM 364 CB THR A 23 -4.609 5.261 -0.283 1.00 35.42 C ATOM 365 OG1 THR A 23 -3.313 5.692 0.146 1.00 52.01 O ATOM 366 CG2 THR A 23 -4.687 3.742 -0.232 1.00 1.24 C ATOM 0 H THR A 23 -4.263 7.672 -2.340 1.00 54.23 H new ATOM 0 HA THR A 23 -4.071 5.483 -2.362 1.00 32.13 H new ATOM 0 HB THR A 23 -5.366 5.671 0.385 1.00 35.42 H new ATOM 0 HG1 THR A 23 -3.221 5.542 1.110 1.00 52.01 H new ATOM 0 HG21 THR A 23 -4.484 3.401 0.783 1.00 1.24 H new ATOM 0 HG22 THR A 23 -5.684 3.419 -0.530 1.00 1.24 H new ATOM 0 HG23 THR A 23 -3.949 3.317 -0.912 1.00 1.24 H new ATOM 374 N ILE A 24 -7.177 5.056 -1.331 1.00 64.50 N ATOM 375 CA ILE A 24 -8.466 4.479 -1.690 1.00 54.53 C ATOM 376 C ILE A 24 -9.229 5.392 -2.645 1.00 34.04 C ATOM 377 O ILE A 24 -9.704 4.954 -3.692 1.00 62.02 O ATOM 378 CB ILE A 24 -9.333 4.219 -0.444 1.00 72.43 C ATOM 379 CG1 ILE A 24 -8.604 3.286 0.525 1.00 71.43 C ATOM 380 CG2 ILE A 24 -10.676 3.628 -0.847 1.00 71.05 C ATOM 381 CD1 ILE A 24 -7.837 4.016 1.605 1.00 61.24 C ATOM 0 H ILE A 24 -7.110 5.371 -0.363 1.00 64.50 H new ATOM 0 HA ILE A 24 -8.261 3.529 -2.184 1.00 54.53 H new ATOM 0 HB ILE A 24 -9.513 5.168 0.060 1.00 72.43 H new ATOM 0 HG12 ILE A 24 -9.331 2.621 0.993 1.00 71.43 H new ATOM 0 HG13 ILE A 24 -7.914 2.658 -0.038 1.00 71.43 H new ATOM 0 HG21 ILE A 24 -11.277 3.450 0.044 1.00 71.05 H new ATOM 0 HG22 ILE A 24 -11.198 4.324 -1.503 1.00 71.05 H new ATOM 0 HG23 ILE A 24 -10.516 2.686 -1.371 1.00 71.05 H new ATOM 0 HD11 ILE A 24 -7.346 3.292 2.255 1.00 61.24 H new ATOM 0 HD12 ILE A 24 -7.087 4.660 1.146 1.00 61.24 H new ATOM 0 HD13 ILE A 24 -8.525 4.623 2.193 1.00 61.24 H new ATOM 393 N ALA A 25 -9.342 6.664 -2.275 1.00 70.33 N ATOM 394 CA ALA A 25 -10.044 7.639 -3.100 1.00 42.31 C ATOM 395 C ALA A 25 -9.422 7.733 -4.489 1.00 65.21 C ATOM 396 O ALA A 25 -10.129 7.861 -5.488 1.00 24.01 O ATOM 397 CB ALA A 25 -10.039 9.003 -2.424 1.00 64.44 C ATOM 0 H ALA A 25 -8.957 7.043 -1.410 1.00 70.33 H new ATOM 0 HA ALA A 25 -11.075 7.306 -3.215 1.00 42.31 H new ATOM 0 HB1 ALA A 25 -10.567 9.722 -3.051 1.00 64.44 H new ATOM 0 HB2 ALA A 25 -10.536 8.931 -1.457 1.00 64.44 H new ATOM 0 HB3 ALA A 25 -9.010 9.334 -2.280 1.00 64.44 H new ATOM 403 N GLU A 26 -8.095 7.669 -4.544 1.00 22.52 N ATOM 404 CA GLU A 26 -7.379 7.748 -5.811 1.00 65.35 C ATOM 405 C GLU A 26 -7.623 6.499 -6.653 1.00 63.44 C ATOM 406 O GLU A 26 -7.784 6.579 -7.872 1.00 14.12 O ATOM 407 CB GLU A 26 -5.879 7.925 -5.565 1.00 62.21 C ATOM 408 CG GLU A 26 -5.050 7.940 -6.839 1.00 14.42 C ATOM 409 CD GLU A 26 -4.274 9.231 -7.014 1.00 23.12 C ATOM 410 OE1 GLU A 26 -3.557 9.624 -6.069 1.00 52.14 O ATOM 411 OE2 GLU A 26 -4.382 9.848 -8.094 1.00 73.40 O ATOM 0 H GLU A 26 -7.495 7.563 -3.726 1.00 22.52 H new ATOM 0 HA GLU A 26 -7.755 8.613 -6.357 1.00 65.35 H new ATOM 0 HB2 GLU A 26 -5.716 8.857 -5.024 1.00 62.21 H new ATOM 0 HB3 GLU A 26 -5.527 7.118 -4.922 1.00 62.21 H new ATOM 0 HG2 GLU A 26 -4.354 7.101 -6.825 1.00 14.42 H new ATOM 0 HG3 GLU A 26 -5.706 7.796 -7.697 1.00 14.42 H new ATOM 418 N LEU A 27 -7.648 5.345 -5.996 1.00 24.24 N ATOM 419 CA LEU A 27 -7.871 4.077 -6.682 1.00 55.32 C ATOM 420 C LEU A 27 -9.283 4.011 -7.256 1.00 32.30 C ATOM 421 O LEU A 27 -9.475 3.683 -8.427 1.00 65.51 O ATOM 422 CB LEU A 27 -7.643 2.908 -5.723 1.00 62.21 C ATOM 423 CG LEU A 27 -6.502 1.957 -6.085 1.00 25.53 C ATOM 424 CD1 LEU A 27 -6.458 0.784 -5.118 1.00 25.35 C ATOM 425 CD2 LEU A 27 -6.651 1.464 -7.517 1.00 32.13 C ATOM 0 H LEU A 27 -7.516 5.261 -4.988 1.00 24.24 H new ATOM 0 HA LEU A 27 -7.160 4.007 -7.505 1.00 55.32 H new ATOM 0 HB2 LEU A 27 -7.452 3.312 -4.729 1.00 62.21 H new ATOM 0 HB3 LEU A 27 -8.565 2.330 -5.660 1.00 62.21 H new ATOM 0 HG LEU A 27 -5.562 2.503 -6.006 1.00 25.53 H new ATOM 0 HD11 LEU A 27 -5.640 0.118 -5.391 1.00 25.35 H new ATOM 0 HD12 LEU A 27 -6.302 1.154 -4.105 1.00 25.35 H new ATOM 0 HD13 LEU A 27 -7.401 0.239 -5.164 1.00 25.35 H new ATOM 0 HD21 LEU A 27 -5.830 0.788 -7.757 1.00 32.13 H new ATOM 0 HD22 LEU A 27 -7.598 0.936 -7.623 1.00 32.13 H new ATOM 0 HD23 LEU A 27 -6.632 2.314 -8.198 1.00 32.13 H new ATOM 437 N LYS A 28 -10.270 4.326 -6.424 1.00 1.41 N ATOM 438 CA LYS A 28 -11.665 4.306 -6.848 1.00 2.41 C ATOM 439 C LYS A 28 -11.925 5.366 -7.914 1.00 63.10 C ATOM 440 O LYS A 28 -12.657 5.128 -8.873 1.00 51.45 O ATOM 441 CB LYS A 28 -12.587 4.537 -5.649 1.00 11.43 C ATOM 442 CG LYS A 28 -12.430 5.909 -5.016 1.00 55.43 C ATOM 443 CD LYS A 28 -13.252 6.034 -3.744 1.00 51.12 C ATOM 444 CE LYS A 28 -14.742 5.935 -4.031 1.00 55.33 C ATOM 445 NZ LYS A 28 -15.534 6.868 -3.182 1.00 30.43 N ATOM 0 H LYS A 28 -10.129 4.598 -5.451 1.00 1.41 H new ATOM 0 HA LYS A 28 -11.874 3.326 -7.276 1.00 2.41 H new ATOM 0 HB2 LYS A 28 -13.622 4.409 -5.967 1.00 11.43 H new ATOM 0 HB3 LYS A 28 -12.388 3.774 -4.896 1.00 11.43 H new ATOM 0 HG2 LYS A 28 -11.379 6.088 -4.790 1.00 55.43 H new ATOM 0 HG3 LYS A 28 -12.739 6.676 -5.726 1.00 55.43 H new ATOM 0 HD2 LYS A 28 -12.962 5.250 -3.044 1.00 51.12 H new ATOM 0 HD3 LYS A 28 -13.036 6.988 -3.262 1.00 51.12 H new ATOM 0 HE2 LYS A 28 -14.925 6.157 -5.082 1.00 55.33 H new ATOM 0 HE3 LYS A 28 -15.078 4.913 -3.858 1.00 55.33 H new ATOM 0 HZ1 LYS A 28 -16.544 6.770 -3.408 1.00 30.43 H new ATOM 0 HZ2 LYS A 28 -15.380 6.640 -2.179 1.00 30.43 H new ATOM 0 HZ3 LYS A 28 -15.231 7.846 -3.365 1.00 30.43 H new ATOM 459 N GLY A 29 -11.318 6.536 -7.740 1.00 0.25 N ATOM 460 CA GLY A 29 -11.496 7.614 -8.695 1.00 64.33 C ATOM 461 C GLY A 29 -10.867 7.305 -10.040 1.00 13.41 C ATOM 462 O GLY A 29 -11.376 7.720 -11.081 1.00 51.15 O ATOM 0 H GLY A 29 -10.706 6.756 -6.954 1.00 0.25 H new ATOM 0 HA2 GLY A 29 -12.561 7.804 -8.830 1.00 64.33 H new ATOM 0 HA3 GLY A 29 -11.058 8.528 -8.293 1.00 64.33 H new ATOM 466 N LYS A 30 -9.756 6.577 -10.019 1.00 34.31 N ATOM 467 CA LYS A 30 -9.056 6.213 -11.245 1.00 32.10 C ATOM 468 C LYS A 30 -9.830 5.150 -12.019 1.00 11.33 C ATOM 469 O LYS A 30 -9.851 5.156 -13.250 1.00 44.13 O ATOM 470 CB LYS A 30 -7.651 5.701 -10.921 1.00 62.13 C ATOM 471 CG LYS A 30 -6.639 6.809 -10.686 1.00 61.03 C ATOM 472 CD LYS A 30 -6.057 7.319 -11.994 1.00 24.11 C ATOM 473 CE LYS A 30 -4.693 7.960 -11.785 1.00 32.25 C ATOM 474 NZ LYS A 30 -3.694 6.983 -11.270 1.00 71.43 N ATOM 0 H LYS A 30 -9.321 6.227 -9.166 1.00 34.31 H new ATOM 0 HA LYS A 30 -8.977 7.105 -11.867 1.00 32.10 H new ATOM 0 HB2 LYS A 30 -7.699 5.070 -10.033 1.00 62.13 H new ATOM 0 HB3 LYS A 30 -7.305 5.072 -11.741 1.00 62.13 H new ATOM 0 HG2 LYS A 30 -7.116 7.632 -10.154 1.00 61.03 H new ATOM 0 HG3 LYS A 30 -5.836 6.440 -10.048 1.00 61.03 H new ATOM 0 HD2 LYS A 30 -5.968 6.493 -12.700 1.00 24.11 H new ATOM 0 HD3 LYS A 30 -6.738 8.046 -12.437 1.00 24.11 H new ATOM 0 HE2 LYS A 30 -4.340 8.378 -12.728 1.00 32.25 H new ATOM 0 HE3 LYS A 30 -4.785 8.789 -11.084 1.00 32.25 H new ATOM 0 HZ1 LYS A 30 -2.858 6.982 -11.889 1.00 71.43 H new ATOM 0 HZ2 LYS A 30 -3.411 7.251 -10.306 1.00 71.43 H new ATOM 0 HZ3 LYS A 30 -4.114 6.032 -11.255 1.00 71.43 H new ATOM 488 N LEU A 31 -10.467 4.240 -11.290 1.00 3.55 N ATOM 489 CA LEU A 31 -11.244 3.172 -11.908 1.00 30.13 C ATOM 490 C LEU A 31 -12.498 3.727 -12.576 1.00 1.03 C ATOM 491 O LEU A 31 -12.844 3.335 -13.690 1.00 2.43 O ATOM 492 CB LEU A 31 -11.631 2.125 -10.862 1.00 23.05 C ATOM 493 CG LEU A 31 -11.908 0.718 -11.391 1.00 75.31 C ATOM 494 CD1 LEU A 31 -11.411 -0.331 -10.408 1.00 41.50 C ATOM 495 CD2 LEU A 31 -13.394 0.534 -11.663 1.00 34.21 C ATOM 0 H LEU A 31 -10.460 4.221 -10.270 1.00 3.55 H new ATOM 0 HA LEU A 31 -10.625 2.702 -12.672 1.00 30.13 H new ATOM 0 HB2 LEU A 31 -10.830 2.063 -10.125 1.00 23.05 H new ATOM 0 HB3 LEU A 31 -12.520 2.476 -10.338 1.00 23.05 H new ATOM 0 HG LEU A 31 -11.368 0.591 -12.329 1.00 75.31 H new ATOM 0 HD11 LEU A 31 -11.617 -1.326 -10.802 1.00 41.50 H new ATOM 0 HD12 LEU A 31 -10.337 -0.214 -10.263 1.00 41.50 H new ATOM 0 HD13 LEU A 31 -11.922 -0.206 -9.453 1.00 41.50 H new ATOM 0 HD21 LEU A 31 -13.573 -0.473 -12.039 1.00 34.21 H new ATOM 0 HD22 LEU A 31 -13.954 0.681 -10.739 1.00 34.21 H new ATOM 0 HD23 LEU A 31 -13.721 1.262 -12.406 1.00 34.21 H new ATOM 507 N GLU A 32 -13.173 4.643 -11.888 1.00 21.34 N ATOM 508 CA GLU A 32 -14.388 5.252 -12.416 1.00 5.41 C ATOM 509 C GLU A 32 -14.073 6.140 -13.616 1.00 42.53 C ATOM 510 O GLU A 32 -14.820 6.167 -14.594 1.00 2.12 O ATOM 511 CB GLU A 32 -15.087 6.073 -11.330 1.00 62.21 C ATOM 512 CG GLU A 32 -14.224 7.184 -10.756 1.00 22.20 C ATOM 513 CD GLU A 32 -14.920 7.950 -9.648 1.00 50.01 C ATOM 514 OE1 GLU A 32 -15.491 7.302 -8.746 1.00 53.33 O ATOM 515 OE2 GLU A 32 -14.893 9.198 -9.683 1.00 40.23 O ATOM 0 H GLU A 32 -12.899 4.979 -10.965 1.00 21.34 H new ATOM 0 HA GLU A 32 -15.053 4.452 -12.741 1.00 5.41 H new ATOM 0 HB2 GLU A 32 -15.996 6.508 -11.744 1.00 62.21 H new ATOM 0 HB3 GLU A 32 -15.392 5.407 -10.523 1.00 62.21 H new ATOM 0 HG2 GLU A 32 -13.298 6.757 -10.371 1.00 22.20 H new ATOM 0 HG3 GLU A 32 -13.950 7.875 -11.553 1.00 22.20 H new ATOM 522 N GLU A 33 -12.962 6.866 -13.533 1.00 50.12 N ATOM 523 CA GLU A 33 -12.549 7.756 -14.612 1.00 14.42 C ATOM 524 C GLU A 33 -12.134 6.960 -15.846 1.00 11.14 C ATOM 525 O GLU A 33 -12.362 7.386 -16.978 1.00 24.01 O ATOM 526 CB GLU A 33 -11.393 8.647 -14.153 1.00 52.54 C ATOM 527 CG GLU A 33 -11.332 9.984 -14.874 1.00 63.32 C ATOM 528 CD GLU A 33 -12.467 10.910 -14.483 1.00 43.23 C ATOM 529 OE1 GLU A 33 -12.330 11.620 -13.465 1.00 42.45 O ATOM 530 OE2 GLU A 33 -13.492 10.925 -15.196 1.00 71.22 O ATOM 0 H GLU A 33 -12.333 6.855 -12.730 1.00 50.12 H new ATOM 0 HA GLU A 33 -13.400 8.384 -14.876 1.00 14.42 H new ATOM 0 HB2 GLU A 33 -11.486 8.825 -13.082 1.00 52.54 H new ATOM 0 HB3 GLU A 33 -10.453 8.117 -14.308 1.00 52.54 H new ATOM 0 HG2 GLU A 33 -10.381 10.468 -14.654 1.00 63.32 H new ATOM 0 HG3 GLU A 33 -11.361 9.814 -15.950 1.00 63.32 H new ATOM 537 N SER A 34 -11.523 5.802 -15.617 1.00 73.12 N ATOM 538 CA SER A 34 -11.072 4.947 -16.709 1.00 43.52 C ATOM 539 C SER A 34 -12.255 4.448 -17.533 1.00 2.10 C ATOM 540 O SER A 34 -12.220 4.468 -18.763 1.00 20.52 O ATOM 541 CB SER A 34 -10.280 3.759 -16.161 1.00 4.01 C ATOM 542 OG SER A 34 -9.791 2.943 -17.212 1.00 12.34 O ATOM 0 H SER A 34 -11.329 5.434 -14.686 1.00 73.12 H new ATOM 0 HA SER A 34 -10.425 5.538 -17.357 1.00 43.52 H new ATOM 0 HB2 SER A 34 -9.446 4.120 -15.559 1.00 4.01 H new ATOM 0 HB3 SER A 34 -10.916 3.167 -15.502 1.00 4.01 H new ATOM 0 HG SER A 34 -9.287 2.192 -16.835 1.00 12.34 H new ATOM 548 N GLU A 35 -13.301 4.001 -16.845 1.00 4.04 N ATOM 549 CA GLU A 35 -14.494 3.495 -17.512 1.00 52.54 C ATOM 550 C GLU A 35 -15.440 4.637 -17.873 1.00 54.05 C ATOM 551 O GLU A 35 -16.457 4.430 -18.535 1.00 21.35 O ATOM 552 CB GLU A 35 -15.215 2.484 -16.619 1.00 74.24 C ATOM 553 CG GLU A 35 -14.617 1.088 -16.674 1.00 42.30 C ATOM 554 CD GLU A 35 -15.181 0.255 -17.808 1.00 54.34 C ATOM 555 OE1 GLU A 35 -16.376 -0.102 -17.743 1.00 54.25 O ATOM 556 OE2 GLU A 35 -14.429 -0.040 -18.760 1.00 40.42 O ATOM 0 H GLU A 35 -13.346 3.979 -15.826 1.00 4.04 H new ATOM 0 HA GLU A 35 -14.183 2.999 -18.431 1.00 52.54 H new ATOM 0 HB2 GLU A 35 -15.191 2.840 -15.589 1.00 74.24 H new ATOM 0 HB3 GLU A 35 -16.263 2.433 -16.915 1.00 74.24 H new ATOM 0 HG2 GLU A 35 -13.536 1.164 -16.788 1.00 42.30 H new ATOM 0 HG3 GLU A 35 -14.803 0.580 -15.728 1.00 42.30 H new ATOM 563 N GLY A 36 -15.098 5.844 -17.433 1.00 65.01 N ATOM 564 CA GLY A 36 -15.926 7.001 -17.718 1.00 72.34 C ATOM 565 C GLY A 36 -16.960 7.253 -16.639 1.00 52.43 C ATOM 566 O GLY A 36 -17.163 8.393 -16.219 1.00 42.14 O ATOM 0 H GLY A 36 -14.261 6.041 -16.884 1.00 65.01 H new ATOM 0 HA2 GLY A 36 -15.292 7.881 -17.822 1.00 72.34 H new ATOM 0 HA3 GLY A 36 -16.430 6.857 -18.674 1.00 72.34 H new ATOM 570 N ILE A 37 -17.617 6.189 -16.191 1.00 0.15 N ATOM 571 CA ILE A 37 -18.636 6.302 -15.154 1.00 60.34 C ATOM 572 C ILE A 37 -18.532 5.155 -14.154 1.00 40.32 C ATOM 573 O ILE A 37 -18.031 4.074 -14.462 1.00 22.32 O ATOM 574 CB ILE A 37 -20.053 6.315 -15.757 1.00 50.04 C ATOM 575 CG1 ILE A 37 -20.205 5.190 -16.783 1.00 31.53 C ATOM 576 CG2 ILE A 37 -20.344 7.664 -16.397 1.00 2.40 C ATOM 577 CD1 ILE A 37 -21.582 4.563 -16.793 1.00 0.24 C ATOM 0 H ILE A 37 -17.462 5.239 -16.529 1.00 0.15 H new ATOM 0 HA ILE A 37 -18.460 7.247 -14.640 1.00 60.34 H new ATOM 0 HB ILE A 37 -20.774 6.151 -14.956 1.00 50.04 H new ATOM 0 HG12 ILE A 37 -19.986 5.583 -17.776 1.00 31.53 H new ATOM 0 HG13 ILE A 37 -19.464 4.418 -16.576 1.00 31.53 H new ATOM 0 HG21 ILE A 37 -21.349 7.657 -16.819 1.00 2.40 H new ATOM 0 HG22 ILE A 37 -20.272 8.448 -15.643 1.00 2.40 H new ATOM 0 HG23 ILE A 37 -19.620 7.855 -17.189 1.00 2.40 H new ATOM 0 HD11 ILE A 37 -21.617 3.774 -17.544 1.00 0.24 H new ATOM 0 HD12 ILE A 37 -21.796 4.140 -15.812 1.00 0.24 H new ATOM 0 HD13 ILE A 37 -22.326 5.323 -17.031 1.00 0.24 H new ATOM 589 N PRO A 38 -19.018 5.395 -12.927 1.00 72.32 N ATOM 590 CA PRO A 38 -18.994 4.393 -11.857 1.00 3.41 C ATOM 591 C PRO A 38 -19.956 3.240 -12.120 1.00 0.11 C ATOM 592 O PRO A 38 -21.068 3.445 -12.604 1.00 72.12 O ATOM 593 CB PRO A 38 -19.432 5.184 -10.621 1.00 44.05 C ATOM 594 CG PRO A 38 -20.240 6.313 -11.161 1.00 72.12 C ATOM 595 CD PRO A 38 -19.630 6.661 -12.491 1.00 3.15 C ATOM 0 HA PRO A 38 -18.014 3.927 -11.757 1.00 3.41 H new ATOM 0 HB2 PRO A 38 -20.020 4.565 -9.943 1.00 44.05 H new ATOM 0 HB3 PRO A 38 -18.572 5.546 -10.058 1.00 44.05 H new ATOM 0 HG2 PRO A 38 -21.285 6.025 -11.275 1.00 72.12 H new ATOM 0 HG3 PRO A 38 -20.216 7.168 -10.485 1.00 72.12 H new ATOM 0 HD2 PRO A 38 -20.382 7.009 -13.199 1.00 3.15 H new ATOM 0 HD3 PRO A 38 -18.889 7.455 -12.398 1.00 3.15 H new ATOM 603 N GLY A 39 -19.520 2.026 -11.797 1.00 12.14 N ATOM 604 CA GLY A 39 -20.356 0.858 -12.005 1.00 41.11 C ATOM 605 C GLY A 39 -21.736 1.017 -11.399 1.00 30.14 C ATOM 606 O GLY A 39 -22.741 0.701 -12.034 1.00 44.14 O ATOM 0 H GLY A 39 -18.603 1.831 -11.395 1.00 12.14 H new ATOM 0 HA2 GLY A 39 -20.452 0.669 -13.074 1.00 41.11 H new ATOM 0 HA3 GLY A 39 -19.870 -0.015 -11.570 1.00 41.11 H new ATOM 610 N ASN A 40 -21.785 1.507 -10.164 1.00 73.40 N ATOM 611 CA ASN A 40 -23.053 1.704 -9.470 1.00 41.54 C ATOM 612 C ASN A 40 -22.821 2.179 -8.039 1.00 34.21 C ATOM 613 O ASN A 40 -23.092 3.332 -7.705 1.00 60.01 O ATOM 614 CB ASN A 40 -23.863 0.407 -9.465 1.00 31.43 C ATOM 615 CG ASN A 40 -25.175 0.541 -10.214 1.00 22.51 C ATOM 616 OD1 ASN A 40 -26.220 0.953 -9.507 1.00 44.52 O flip ATOM 617 ND2 ASN A 40 -25.247 0.276 -11.414 1.00 34.03 N flip ATOM 0 H ASN A 40 -20.962 1.775 -9.624 1.00 73.40 H new ATOM 0 HA ASN A 40 -23.615 2.472 -10.002 1.00 41.54 H new ATOM 0 HB2 ASN A 40 -23.271 -0.390 -9.915 1.00 31.43 H new ATOM 0 HB3 ASN A 40 -24.064 0.112 -8.435 1.00 31.43 H new ATOM 0 HD21 ASN A 40 -24.417 -0.038 -11.918 1.00 34.03 H new ATOM 0 HD22 ASN A 40 -26.136 0.370 -11.905 1.00 34.03 H new ATOM 624 N MET A 41 -22.318 1.281 -7.198 1.00 14.11 N ATOM 625 CA MET A 41 -22.049 1.609 -5.803 1.00 24.53 C ATOM 626 C MET A 41 -20.553 1.799 -5.568 1.00 74.12 C ATOM 627 O MET A 41 -20.140 2.706 -4.846 1.00 1.14 O ATOM 628 CB MET A 41 -22.584 0.508 -4.885 1.00 75.44 C ATOM 629 CG MET A 41 -24.073 0.625 -4.601 1.00 20.05 C ATOM 630 SD MET A 41 -24.556 -0.206 -3.075 1.00 61.41 S ATOM 631 CE MET A 41 -25.941 0.806 -2.562 1.00 11.35 C ATOM 0 H MET A 41 -22.089 0.322 -7.458 1.00 14.11 H new ATOM 0 HA MET A 41 -22.558 2.545 -5.572 1.00 24.53 H new ATOM 0 HB2 MET A 41 -22.384 -0.462 -5.340 1.00 75.44 H new ATOM 0 HB3 MET A 41 -22.039 0.536 -3.941 1.00 75.44 H new ATOM 0 HG2 MET A 41 -24.345 1.679 -4.538 1.00 20.05 H new ATOM 0 HG3 MET A 41 -24.632 0.200 -5.434 1.00 20.05 H new ATOM 0 HE1 MET A 41 -26.350 0.418 -1.629 1.00 11.35 H new ATOM 0 HE2 MET A 41 -25.606 1.832 -2.412 1.00 11.35 H new ATOM 0 HE3 MET A 41 -26.712 0.785 -3.332 1.00 11.35 H new ATOM 641 N ILE A 42 -19.749 0.939 -6.183 1.00 25.44 N ATOM 642 CA ILE A 42 -18.300 1.014 -6.041 1.00 22.43 C ATOM 643 C ILE A 42 -17.894 1.072 -4.572 1.00 43.10 C ATOM 644 O ILE A 42 -17.193 1.991 -4.147 1.00 51.03 O ATOM 645 CB ILE A 42 -17.726 2.243 -6.770 1.00 24.42 C ATOM 646 CG1 ILE A 42 -18.341 2.369 -8.165 1.00 32.02 C ATOM 647 CG2 ILE A 42 -16.210 2.144 -6.861 1.00 11.44 C ATOM 648 CD1 ILE A 42 -18.115 1.154 -9.037 1.00 52.23 C ATOM 0 H ILE A 42 -20.076 0.183 -6.784 1.00 25.44 H new ATOM 0 HA ILE A 42 -17.891 0.110 -6.493 1.00 22.43 H new ATOM 0 HB ILE A 42 -17.979 3.137 -6.200 1.00 24.42 H new ATOM 0 HG12 ILE A 42 -19.413 2.541 -8.066 1.00 32.02 H new ATOM 0 HG13 ILE A 42 -17.922 3.245 -8.660 1.00 32.02 H new ATOM 0 HG21 ILE A 42 -15.819 3.020 -7.379 1.00 11.44 H new ATOM 0 HG22 ILE A 42 -15.788 2.097 -5.857 1.00 11.44 H new ATOM 0 HG23 ILE A 42 -15.937 1.244 -7.412 1.00 11.44 H new ATOM 0 HD11 ILE A 42 -18.578 1.314 -10.011 1.00 52.23 H new ATOM 0 HD12 ILE A 42 -17.045 0.993 -9.166 1.00 52.23 H new ATOM 0 HD13 ILE A 42 -18.559 0.278 -8.563 1.00 52.23 H new ATOM 660 N ARG A 43 -18.337 0.084 -3.801 1.00 41.14 N ATOM 661 CA ARG A 43 -18.019 0.023 -2.380 1.00 30.41 C ATOM 662 C ARG A 43 -17.242 -1.249 -2.051 1.00 44.52 C ATOM 663 O ARG A 43 -17.744 -2.359 -2.228 1.00 23.45 O ATOM 664 CB ARG A 43 -19.300 0.080 -1.546 1.00 74.51 C ATOM 665 CG ARG A 43 -19.557 1.438 -0.915 1.00 42.44 C ATOM 666 CD ARG A 43 -20.853 2.052 -1.422 1.00 2.04 C ATOM 667 NE ARG A 43 -21.050 3.409 -0.918 1.00 23.54 N ATOM 668 CZ ARG A 43 -22.073 4.181 -1.266 1.00 31.52 C ATOM 669 NH1 ARG A 43 -22.988 3.732 -2.114 1.00 64.14 N ATOM 670 NH2 ARG A 43 -22.183 5.404 -0.764 1.00 54.02 N ATOM 0 H ARG A 43 -18.917 -0.685 -4.137 1.00 41.14 H new ATOM 0 HA ARG A 43 -17.396 0.883 -2.136 1.00 30.41 H new ATOM 0 HB2 ARG A 43 -20.147 -0.183 -2.179 1.00 74.51 H new ATOM 0 HB3 ARG A 43 -19.245 -0.672 -0.759 1.00 74.51 H new ATOM 0 HG2 ARG A 43 -19.602 1.334 0.169 1.00 42.44 H new ATOM 0 HG3 ARG A 43 -18.725 2.107 -1.137 1.00 42.44 H new ATOM 0 HD2 ARG A 43 -20.845 2.068 -2.512 1.00 2.04 H new ATOM 0 HD3 ARG A 43 -21.693 1.427 -1.119 1.00 2.04 H new ATOM 0 HE ARG A 43 -20.364 3.784 -0.263 1.00 23.54 H new ATOM 0 HH11 ARG A 43 -22.907 2.792 -2.501 1.00 64.14 H new ATOM 0 HH12 ARG A 43 -23.773 4.327 -2.380 1.00 64.14 H new ATOM 0 HH21 ARG A 43 -21.482 5.752 -0.110 1.00 54.02 H new ATOM 0 HH22 ARG A 43 -22.969 5.996 -1.032 1.00 54.02 H new ATOM 684 N LEU A 44 -16.014 -1.078 -1.573 1.00 40.12 N ATOM 685 CA LEU A 44 -15.166 -2.211 -1.220 1.00 31.31 C ATOM 686 C LEU A 44 -15.074 -2.372 0.294 1.00 13.42 C ATOM 687 O LEU A 44 -15.277 -1.416 1.044 1.00 64.14 O ATOM 688 CB LEU A 44 -13.767 -2.030 -1.811 1.00 22.32 C ATOM 689 CG LEU A 44 -13.018 -0.766 -1.388 1.00 0.11 C ATOM 690 CD1 LEU A 44 -11.519 -1.021 -1.348 1.00 33.31 C ATOM 691 CD2 LEU A 44 -13.340 0.385 -2.330 1.00 62.22 C ATOM 0 H LEU A 44 -15.584 -0.166 -1.421 1.00 40.12 H new ATOM 0 HA LEU A 44 -15.616 -3.113 -1.636 1.00 31.31 H new ATOM 0 HB2 LEU A 44 -13.164 -2.895 -1.536 1.00 22.32 H new ATOM 0 HB3 LEU A 44 -13.850 -2.032 -2.898 1.00 22.32 H new ATOM 0 HG LEU A 44 -13.346 -0.491 -0.385 1.00 0.11 H new ATOM 0 HD11 LEU A 44 -11.003 -0.110 -1.045 1.00 33.31 H new ATOM 0 HD12 LEU A 44 -11.304 -1.815 -0.633 1.00 33.31 H new ATOM 0 HD13 LEU A 44 -11.174 -1.321 -2.338 1.00 33.31 H new ATOM 0 HD21 LEU A 44 -12.798 1.276 -2.014 1.00 62.22 H new ATOM 0 HD22 LEU A 44 -13.041 0.120 -3.344 1.00 62.22 H new ATOM 0 HD23 LEU A 44 -14.411 0.585 -2.308 1.00 62.22 H new ATOM 703 N VAL A 45 -14.766 -3.586 0.738 1.00 62.01 N ATOM 704 CA VAL A 45 -14.644 -3.871 2.163 1.00 65.25 C ATOM 705 C VAL A 45 -13.225 -4.303 2.517 1.00 41.31 C ATOM 706 O VAL A 45 -12.728 -5.312 2.016 1.00 35.01 O ATOM 707 CB VAL A 45 -15.628 -4.972 2.601 1.00 2.21 C ATOM 708 CG1 VAL A 45 -15.577 -5.164 4.109 1.00 22.01 C ATOM 709 CG2 VAL A 45 -17.040 -4.636 2.146 1.00 43.34 C ATOM 0 H VAL A 45 -14.596 -4.388 0.132 1.00 62.01 H new ATOM 0 HA VAL A 45 -14.883 -2.949 2.692 1.00 65.25 H new ATOM 0 HB VAL A 45 -15.332 -5.909 2.129 1.00 2.21 H new ATOM 0 HG11 VAL A 45 -16.279 -5.946 4.400 1.00 22.01 H new ATOM 0 HG12 VAL A 45 -14.569 -5.453 4.405 1.00 22.01 H new ATOM 0 HG13 VAL A 45 -15.847 -4.231 4.604 1.00 22.01 H new ATOM 0 HG21 VAL A 45 -17.722 -5.425 2.464 1.00 43.34 H new ATOM 0 HG22 VAL A 45 -17.349 -3.689 2.588 1.00 43.34 H new ATOM 0 HG23 VAL A 45 -17.062 -4.553 1.059 1.00 43.34 H new ATOM 719 N TYR A 46 -12.577 -3.532 3.384 1.00 73.05 N ATOM 720 CA TYR A 46 -11.214 -3.833 3.804 1.00 31.21 C ATOM 721 C TYR A 46 -11.205 -4.544 5.154 1.00 61.11 C ATOM 722 O TYR A 46 -11.613 -3.978 6.168 1.00 65.12 O ATOM 723 CB TYR A 46 -10.388 -2.549 3.886 1.00 2.41 C ATOM 724 CG TYR A 46 -8.994 -2.687 3.316 1.00 74.53 C ATOM 725 CD1 TYR A 46 -8.205 -3.790 3.619 1.00 32.13 C ATOM 726 CD2 TYR A 46 -8.467 -1.716 2.474 1.00 23.13 C ATOM 727 CE1 TYR A 46 -6.931 -3.921 3.101 1.00 32.11 C ATOM 728 CE2 TYR A 46 -7.194 -1.839 1.950 1.00 34.44 C ATOM 729 CZ TYR A 46 -6.431 -2.943 2.267 1.00 64.52 C ATOM 730 OH TYR A 46 -5.162 -3.069 1.748 1.00 33.41 O ATOM 0 H TYR A 46 -12.974 -2.694 3.809 1.00 73.05 H new ATOM 0 HA TYR A 46 -10.770 -4.496 3.061 1.00 31.21 H new ATOM 0 HB2 TYR A 46 -10.912 -1.755 3.353 1.00 2.41 H new ATOM 0 HB3 TYR A 46 -10.316 -2.239 4.929 1.00 2.41 H new ATOM 0 HD1 TYR A 46 -8.594 -4.558 4.271 1.00 32.13 H new ATOM 0 HD2 TYR A 46 -9.062 -0.850 2.225 1.00 23.13 H new ATOM 0 HE1 TYR A 46 -6.330 -4.784 3.348 1.00 32.11 H new ATOM 0 HE2 TYR A 46 -6.799 -1.075 1.296 1.00 34.44 H new ATOM 0 HH TYR A 46 -5.180 -3.686 0.987 1.00 33.41 H new ATOM 740 N GLN A 47 -10.736 -5.788 5.157 1.00 13.11 N ATOM 741 CA GLN A 47 -10.674 -6.577 6.382 1.00 44.04 C ATOM 742 C GLN A 47 -12.046 -6.668 7.041 1.00 23.22 C ATOM 743 O GLN A 47 -12.156 -6.690 8.266 1.00 14.13 O ATOM 744 CB GLN A 47 -9.666 -5.966 7.356 1.00 4.43 C ATOM 745 CG GLN A 47 -8.754 -6.991 8.012 1.00 54.33 C ATOM 746 CD GLN A 47 -7.630 -7.440 7.099 1.00 32.24 C ATOM 747 OE1 GLN A 47 -6.588 -6.790 7.012 1.00 12.23 O ATOM 748 NE2 GLN A 47 -7.836 -8.558 6.413 1.00 64.20 N ATOM 0 H GLN A 47 -10.394 -6.271 4.326 1.00 13.11 H new ATOM 0 HA GLN A 47 -10.350 -7.584 6.120 1.00 44.04 H new ATOM 0 HB2 GLN A 47 -9.055 -5.237 6.824 1.00 4.43 H new ATOM 0 HB3 GLN A 47 -10.206 -5.424 8.132 1.00 4.43 H new ATOM 0 HG2 GLN A 47 -8.330 -6.565 8.922 1.00 54.33 H new ATOM 0 HG3 GLN A 47 -9.343 -7.858 8.310 1.00 54.33 H new ATOM 0 HE21 GLN A 47 -8.715 -9.065 6.516 1.00 64.20 H new ATOM 0 HE22 GLN A 47 -7.115 -8.910 5.783 1.00 64.20 H new ATOM 757 N GLY A 48 -13.090 -6.721 6.220 1.00 62.04 N ATOM 758 CA GLY A 48 -14.441 -6.809 6.742 1.00 40.33 C ATOM 759 C GLY A 48 -14.984 -5.461 7.173 1.00 34.00 C ATOM 760 O GLY A 48 -16.086 -5.372 7.715 1.00 13.30 O ATOM 0 H GLY A 48 -13.024 -6.705 5.202 1.00 62.04 H new ATOM 0 HA2 GLY A 48 -15.095 -7.234 5.980 1.00 40.33 H new ATOM 0 HA3 GLY A 48 -14.455 -7.492 7.592 1.00 40.33 H new ATOM 764 N LYS A 49 -14.210 -4.408 6.934 1.00 64.40 N ATOM 765 CA LYS A 49 -14.618 -3.058 7.301 1.00 12.23 C ATOM 766 C LYS A 49 -15.035 -2.261 6.069 1.00 33.51 C ATOM 767 O LYS A 49 -14.612 -2.562 4.953 1.00 14.12 O ATOM 768 CB LYS A 49 -13.479 -2.337 8.026 1.00 63.44 C ATOM 769 CG LYS A 49 -13.834 -1.901 9.436 1.00 32.23 C ATOM 770 CD LYS A 49 -13.288 -2.868 10.473 1.00 30.24 C ATOM 771 CE LYS A 49 -14.156 -4.112 10.588 1.00 53.32 C ATOM 772 NZ LYS A 49 -15.397 -3.852 11.369 1.00 0.15 N ATOM 0 H LYS A 49 -13.295 -4.464 6.487 1.00 64.40 H new ATOM 0 HA LYS A 49 -15.475 -3.135 7.970 1.00 12.23 H new ATOM 0 HB2 LYS A 49 -12.611 -2.995 8.066 1.00 63.44 H new ATOM 0 HB3 LYS A 49 -13.188 -1.461 7.446 1.00 63.44 H new ATOM 0 HG2 LYS A 49 -13.434 -0.904 9.621 1.00 32.23 H new ATOM 0 HG3 LYS A 49 -14.917 -1.833 9.535 1.00 32.23 H new ATOM 0 HD2 LYS A 49 -12.272 -3.156 10.204 1.00 30.24 H new ATOM 0 HD3 LYS A 49 -13.233 -2.371 11.442 1.00 30.24 H new ATOM 0 HE2 LYS A 49 -14.421 -4.463 9.591 1.00 53.32 H new ATOM 0 HE3 LYS A 49 -13.587 -4.909 11.066 1.00 53.32 H new ATOM 0 HZ1 LYS A 49 -15.928 -4.739 11.483 1.00 0.15 H new ATOM 0 HZ2 LYS A 49 -15.145 -3.477 12.306 1.00 0.15 H new ATOM 0 HZ3 LYS A 49 -15.986 -3.158 10.865 1.00 0.15 H new ATOM 786 N GLN A 50 -15.866 -1.245 6.280 1.00 65.20 N ATOM 787 CA GLN A 50 -16.338 -0.406 5.185 1.00 13.24 C ATOM 788 C GLN A 50 -15.821 1.021 5.331 1.00 3.41 C ATOM 789 O GLN A 50 -15.389 1.429 6.410 1.00 12.43 O ATOM 790 CB GLN A 50 -17.867 -0.404 5.139 1.00 32.35 C ATOM 791 CG GLN A 50 -18.482 -1.787 5.288 1.00 43.14 C ATOM 792 CD GLN A 50 -19.128 -1.996 6.643 1.00 63.31 C ATOM 793 OE1 GLN A 50 -19.941 -1.185 7.088 1.00 63.51 O ATOM 794 NE2 GLN A 50 -18.769 -3.088 7.308 1.00 61.33 N ATOM 0 H GLN A 50 -16.226 -0.983 7.198 1.00 65.20 H new ATOM 0 HA GLN A 50 -15.953 -0.819 4.252 1.00 13.24 H new ATOM 0 HB2 GLN A 50 -18.245 0.240 5.933 1.00 32.35 H new ATOM 0 HB3 GLN A 50 -18.193 0.030 4.194 1.00 32.35 H new ATOM 0 HG2 GLN A 50 -19.228 -1.934 4.507 1.00 43.14 H new ATOM 0 HG3 GLN A 50 -17.710 -2.542 5.138 1.00 43.14 H new ATOM 0 HE21 GLN A 50 -18.092 -3.733 6.901 1.00 61.33 H new ATOM 0 HE22 GLN A 50 -19.171 -3.282 8.225 1.00 61.33 H new ATOM 803 N LEU A 51 -15.866 1.776 4.239 1.00 51.11 N ATOM 804 CA LEU A 51 -15.401 3.159 4.245 1.00 74.14 C ATOM 805 C LEU A 51 -13.919 3.234 4.598 1.00 35.12 C ATOM 806 O LEU A 51 -13.546 3.148 5.768 1.00 51.25 O ATOM 807 CB LEU A 51 -16.217 3.988 5.238 1.00 31.34 C ATOM 808 CG LEU A 51 -17.719 3.702 5.277 1.00 2.11 C ATOM 809 CD1 LEU A 51 -18.378 4.467 6.414 1.00 55.00 C ATOM 810 CD2 LEU A 51 -18.364 4.060 3.946 1.00 32.52 C ATOM 0 H LEU A 51 -16.220 1.454 3.338 1.00 51.11 H new ATOM 0 HA LEU A 51 -15.537 3.567 3.243 1.00 74.14 H new ATOM 0 HB2 LEU A 51 -15.811 3.826 6.236 1.00 31.34 H new ATOM 0 HB3 LEU A 51 -16.074 5.043 5.003 1.00 31.34 H new ATOM 0 HG LEU A 51 -17.863 2.636 5.453 1.00 2.11 H new ATOM 0 HD11 LEU A 51 -19.446 4.251 6.426 1.00 55.00 H new ATOM 0 HD12 LEU A 51 -17.935 4.162 7.362 1.00 55.00 H new ATOM 0 HD13 LEU A 51 -18.225 5.537 6.269 1.00 55.00 H new ATOM 0 HD21 LEU A 51 -19.433 3.850 3.991 1.00 32.52 H new ATOM 0 HD22 LEU A 51 -18.211 5.119 3.741 1.00 32.52 H new ATOM 0 HD23 LEU A 51 -17.911 3.467 3.151 1.00 32.52 H new ATOM 822 N GLU A 52 -13.081 3.396 3.580 1.00 43.43 N ATOM 823 CA GLU A 52 -11.640 3.484 3.784 1.00 4.44 C ATOM 824 C GLU A 52 -11.091 4.796 3.231 1.00 3.53 C ATOM 825 O GLU A 52 -9.896 5.074 3.334 1.00 64.14 O ATOM 826 CB GLU A 52 -10.934 2.302 3.117 1.00 52.01 C ATOM 827 CG GLU A 52 -11.502 0.950 3.516 1.00 50.31 C ATOM 828 CD GLU A 52 -12.082 0.191 2.339 1.00 71.33 C ATOM 829 OE1 GLU A 52 -11.537 0.319 1.222 1.00 15.34 O ATOM 830 OE2 GLU A 52 -13.081 -0.533 2.534 1.00 11.25 O ATOM 0 H GLU A 52 -13.375 3.469 2.606 1.00 43.43 H new ATOM 0 HA GLU A 52 -11.449 3.453 4.857 1.00 4.44 H new ATOM 0 HB2 GLU A 52 -11.004 2.411 2.035 1.00 52.01 H new ATOM 0 HB3 GLU A 52 -9.875 2.331 3.372 1.00 52.01 H new ATOM 0 HG2 GLU A 52 -10.716 0.352 3.978 1.00 50.31 H new ATOM 0 HG3 GLU A 52 -12.277 1.094 4.269 1.00 50.31 H new ATOM 837 N ASP A 53 -11.972 5.599 2.645 1.00 10.10 N ATOM 838 CA ASP A 53 -11.577 6.882 2.076 1.00 52.33 C ATOM 839 C ASP A 53 -10.842 7.731 3.108 1.00 44.42 C ATOM 840 O ASP A 53 -9.853 8.392 2.791 1.00 71.25 O ATOM 841 CB ASP A 53 -12.805 7.635 1.559 1.00 24.34 C ATOM 842 CG ASP A 53 -12.587 8.219 0.178 1.00 64.15 C ATOM 843 OD1 ASP A 53 -12.621 7.448 -0.805 1.00 51.50 O ATOM 844 OD2 ASP A 53 -12.382 9.447 0.078 1.00 34.34 O ATOM 0 H ASP A 53 -12.965 5.384 2.552 1.00 10.10 H new ATOM 0 HA ASP A 53 -10.901 6.689 1.243 1.00 52.33 H new ATOM 0 HB2 ASP A 53 -13.659 6.958 1.533 1.00 24.34 H new ATOM 0 HB3 ASP A 53 -13.055 8.437 2.254 1.00 24.34 H new ATOM 849 N GLU A 54 -11.332 7.709 4.343 1.00 12.11 N ATOM 850 CA GLU A 54 -10.722 8.479 5.421 1.00 62.23 C ATOM 851 C GLU A 54 -9.348 7.919 5.778 1.00 2.52 C ATOM 852 O GLU A 54 -8.512 8.616 6.354 1.00 24.11 O ATOM 853 CB GLU A 54 -11.624 8.473 6.656 1.00 33.34 C ATOM 854 CG GLU A 54 -11.975 9.862 7.161 1.00 52.43 C ATOM 855 CD GLU A 54 -10.914 10.435 8.080 1.00 64.13 C ATOM 856 OE1 GLU A 54 -10.665 9.833 9.145 1.00 22.42 O ATOM 857 OE2 GLU A 54 -10.332 11.484 7.734 1.00 10.31 O ATOM 0 H GLU A 54 -12.149 7.167 4.622 1.00 12.11 H new ATOM 0 HA GLU A 54 -10.599 9.506 5.076 1.00 62.23 H new ATOM 0 HB2 GLU A 54 -12.544 7.938 6.421 1.00 33.34 H new ATOM 0 HB3 GLU A 54 -11.129 7.920 7.454 1.00 33.34 H new ATOM 0 HG2 GLU A 54 -12.112 10.530 6.310 1.00 52.43 H new ATOM 0 HG3 GLU A 54 -12.926 9.822 7.691 1.00 52.43 H new ATOM 864 N LYS A 55 -9.122 6.656 5.433 1.00 43.50 N ATOM 865 CA LYS A 55 -7.850 6.001 5.716 1.00 50.54 C ATOM 866 C LYS A 55 -6.936 6.039 4.495 1.00 22.32 C ATOM 867 O LYS A 55 -6.234 5.070 4.204 1.00 72.12 O ATOM 868 CB LYS A 55 -8.084 4.552 6.147 1.00 73.25 C ATOM 869 CG LYS A 55 -8.462 4.406 7.610 1.00 14.03 C ATOM 870 CD LYS A 55 -9.925 4.745 7.845 1.00 41.11 C ATOM 871 CE LYS A 55 -10.576 3.766 8.809 1.00 35.31 C ATOM 872 NZ LYS A 55 -10.176 4.027 10.220 1.00 72.45 N ATOM 0 H LYS A 55 -9.803 6.065 4.957 1.00 43.50 H new ATOM 0 HA LYS A 55 -7.364 6.541 6.529 1.00 50.54 H new ATOM 0 HB2 LYS A 55 -8.874 4.122 5.532 1.00 73.25 H new ATOM 0 HB3 LYS A 55 -7.180 3.974 5.955 1.00 73.25 H new ATOM 0 HG2 LYS A 55 -8.267 3.385 7.937 1.00 14.03 H new ATOM 0 HG3 LYS A 55 -7.834 5.060 8.216 1.00 14.03 H new ATOM 0 HD2 LYS A 55 -10.006 5.757 8.242 1.00 41.11 H new ATOM 0 HD3 LYS A 55 -10.460 4.732 6.895 1.00 41.11 H new ATOM 0 HE2 LYS A 55 -11.660 3.836 8.720 1.00 35.31 H new ATOM 0 HE3 LYS A 55 -10.298 2.748 8.535 1.00 35.31 H new ATOM 0 HZ1 LYS A 55 -10.641 3.339 10.846 1.00 72.45 H new ATOM 0 HZ2 LYS A 55 -9.144 3.936 10.311 1.00 72.45 H new ATOM 0 HZ3 LYS A 55 -10.463 4.989 10.490 1.00 72.45 H new ATOM 886 N ARG A 56 -6.948 7.163 3.786 1.00 21.15 N ATOM 887 CA ARG A 56 -6.119 7.326 2.598 1.00 74.31 C ATOM 888 C ARG A 56 -4.678 6.913 2.880 1.00 44.34 C ATOM 889 O ARG A 56 -4.257 5.810 2.531 1.00 63.54 O ATOM 890 CB ARG A 56 -6.161 8.777 2.116 1.00 12.00 C ATOM 891 CG ARG A 56 -6.328 9.787 3.239 1.00 14.23 C ATOM 892 CD ARG A 56 -7.756 10.307 3.313 1.00 23.34 C ATOM 893 NE ARG A 56 -7.804 11.731 3.635 1.00 61.53 N ATOM 894 CZ ARG A 56 -7.623 12.214 4.858 1.00 2.35 C ATOM 895 NH1 ARG A 56 -7.382 11.393 5.871 1.00 72.32 N ATOM 896 NH2 ARG A 56 -7.682 13.523 5.071 1.00 24.24 N ATOM 0 H ARG A 56 -7.523 7.974 4.014 1.00 21.15 H new ATOM 0 HA ARG A 56 -6.517 6.679 1.816 1.00 74.31 H new ATOM 0 HB2 ARG A 56 -5.241 8.998 1.574 1.00 12.00 H new ATOM 0 HB3 ARG A 56 -6.983 8.893 1.410 1.00 12.00 H new ATOM 0 HG2 ARG A 56 -6.058 9.325 4.189 1.00 14.23 H new ATOM 0 HG3 ARG A 56 -5.643 10.621 3.085 1.00 14.23 H new ATOM 0 HD2 ARG A 56 -8.255 10.134 2.359 1.00 23.34 H new ATOM 0 HD3 ARG A 56 -8.307 9.746 4.067 1.00 23.34 H new ATOM 0 HE ARG A 56 -7.987 12.390 2.878 1.00 61.53 H new ATOM 0 HH11 ARG A 56 -7.335 10.387 5.712 1.00 72.32 H new ATOM 0 HH12 ARG A 56 -7.243 11.768 6.809 1.00 72.32 H new ATOM 0 HH21 ARG A 56 -7.867 14.158 4.295 1.00 24.24 H new ATOM 0 HH22 ARG A 56 -7.543 13.894 6.011 1.00 24.24 H new ATOM 910 N LEU A 57 -3.925 7.807 3.512 1.00 31.11 N ATOM 911 CA LEU A 57 -2.530 7.537 3.841 1.00 64.34 C ATOM 912 C LEU A 57 -2.415 6.357 4.801 1.00 1.53 C ATOM 913 O LEU A 57 -1.472 5.569 4.725 1.00 50.52 O ATOM 914 CB LEU A 57 -1.881 8.777 4.458 1.00 71.03 C ATOM 915 CG LEU A 57 -0.357 8.856 4.361 1.00 51.01 C ATOM 916 CD1 LEU A 57 0.117 10.287 4.560 1.00 51.45 C ATOM 917 CD2 LEU A 57 0.291 7.931 5.381 1.00 12.32 C ATOM 0 H LEU A 57 -4.257 8.725 3.807 1.00 31.11 H new ATOM 0 HA LEU A 57 -2.008 7.283 2.919 1.00 64.34 H new ATOM 0 HB2 LEU A 57 -2.302 9.660 3.977 1.00 71.03 H new ATOM 0 HB3 LEU A 57 -2.161 8.823 5.510 1.00 71.03 H new ATOM 0 HG LEU A 57 -0.058 8.531 3.364 1.00 51.01 H new ATOM 0 HD11 LEU A 57 1.204 10.324 4.488 1.00 51.45 H new ATOM 0 HD12 LEU A 57 -0.320 10.925 3.792 1.00 51.45 H new ATOM 0 HD13 LEU A 57 -0.193 10.640 5.544 1.00 51.45 H new ATOM 0 HD21 LEU A 57 1.376 8.000 5.298 1.00 12.32 H new ATOM 0 HD22 LEU A 57 -0.015 8.225 6.385 1.00 12.32 H new ATOM 0 HD23 LEU A 57 -0.023 6.904 5.192 1.00 12.32 H new ATOM 929 N LYS A 58 -3.382 6.241 5.705 1.00 71.12 N ATOM 930 CA LYS A 58 -3.393 5.156 6.679 1.00 0.21 C ATOM 931 C LYS A 58 -3.391 3.799 5.983 1.00 54.24 C ATOM 932 O LYS A 58 -2.930 2.804 6.542 1.00 13.22 O ATOM 933 CB LYS A 58 -4.618 5.273 7.589 1.00 22.22 C ATOM 934 CG LYS A 58 -4.270 5.493 9.051 1.00 34.13 C ATOM 935 CD LYS A 58 -4.733 4.332 9.915 1.00 24.53 C ATOM 936 CE LYS A 58 -3.712 3.998 10.993 1.00 15.11 C ATOM 937 NZ LYS A 58 -3.827 2.584 11.447 1.00 42.34 N ATOM 0 H LYS A 58 -4.169 6.886 5.783 1.00 71.12 H new ATOM 0 HA LYS A 58 -2.490 5.235 7.284 1.00 0.21 H new ATOM 0 HB2 LYS A 58 -5.239 6.099 7.244 1.00 22.22 H new ATOM 0 HB3 LYS A 58 -5.215 4.366 7.499 1.00 22.22 H new ATOM 0 HG2 LYS A 58 -3.192 5.618 9.155 1.00 34.13 H new ATOM 0 HG3 LYS A 58 -4.733 6.416 9.401 1.00 34.13 H new ATOM 0 HD2 LYS A 58 -5.687 4.581 10.380 1.00 24.53 H new ATOM 0 HD3 LYS A 58 -4.903 3.456 9.289 1.00 24.53 H new ATOM 0 HE2 LYS A 58 -2.707 4.176 10.609 1.00 15.11 H new ATOM 0 HE3 LYS A 58 -3.851 4.665 11.844 1.00 15.11 H new ATOM 0 HZ1 LYS A 58 -3.115 2.396 12.181 1.00 42.34 H new ATOM 0 HZ2 LYS A 58 -4.777 2.421 11.837 1.00 42.34 H new ATOM 0 HZ3 LYS A 58 -3.669 1.947 10.641 1.00 42.34 H new ATOM 951 N ASP A 59 -3.908 3.767 4.759 1.00 32.33 N ATOM 952 CA ASP A 59 -3.964 2.532 3.985 1.00 1.03 C ATOM 953 C ASP A 59 -2.632 2.265 3.291 1.00 40.52 C ATOM 954 O ASP A 59 -2.371 1.153 2.832 1.00 54.12 O ATOM 955 CB ASP A 59 -5.088 2.604 2.950 1.00 5.12 C ATOM 956 CG ASP A 59 -6.383 2.004 3.459 1.00 32.24 C ATOM 957 OD1 ASP A 59 -6.671 2.151 4.665 1.00 31.04 O ATOM 958 OD2 ASP A 59 -7.109 1.386 2.652 1.00 21.01 O ATOM 0 H ASP A 59 -4.294 4.582 4.282 1.00 32.33 H new ATOM 0 HA ASP A 59 -4.166 1.710 4.672 1.00 1.03 H new ATOM 0 HB2 ASP A 59 -5.257 3.645 2.674 1.00 5.12 H new ATOM 0 HB3 ASP A 59 -4.779 2.080 2.045 1.00 5.12 H new ATOM 963 N TYR A 60 -1.793 3.293 3.217 1.00 75.04 N ATOM 964 CA TYR A 60 -0.490 3.171 2.575 1.00 61.11 C ATOM 965 C TYR A 60 0.486 2.408 3.465 1.00 21.40 C ATOM 966 O TYR A 60 1.486 1.870 2.989 1.00 12.23 O ATOM 967 CB TYR A 60 0.074 4.555 2.251 1.00 50.33 C ATOM 968 CG TYR A 60 1.389 4.514 1.506 1.00 4.23 C ATOM 969 CD1 TYR A 60 1.487 3.906 0.261 1.00 50.11 C ATOM 970 CD2 TYR A 60 2.535 5.085 2.048 1.00 33.43 C ATOM 971 CE1 TYR A 60 2.687 3.866 -0.422 1.00 70.41 C ATOM 972 CE2 TYR A 60 3.739 5.050 1.372 1.00 53.24 C ATOM 973 CZ TYR A 60 3.810 4.439 0.137 1.00 12.21 C ATOM 974 OH TYR A 60 5.007 4.402 -0.541 1.00 13.22 O ATOM 0 H TYR A 60 -1.992 4.220 3.594 1.00 75.04 H new ATOM 0 HA TYR A 60 -0.621 2.613 1.648 1.00 61.11 H new ATOM 0 HB2 TYR A 60 -0.655 5.105 1.655 1.00 50.33 H new ATOM 0 HB3 TYR A 60 0.209 5.109 3.180 1.00 50.33 H new ATOM 0 HD1 TYR A 60 0.610 3.457 -0.181 1.00 50.11 H new ATOM 0 HD2 TYR A 60 2.483 5.564 3.014 1.00 33.43 H new ATOM 0 HE1 TYR A 60 2.745 3.388 -1.389 1.00 70.41 H new ATOM 0 HE2 TYR A 60 4.620 5.498 1.808 1.00 53.24 H new ATOM 0 HH TYR A 60 5.165 3.495 -0.877 1.00 13.22 H new ATOM 984 N GLN A 61 0.187 2.365 4.759 1.00 31.33 N ATOM 985 CA GLN A 61 1.037 1.667 5.717 1.00 44.52 C ATOM 986 C GLN A 61 0.810 0.161 5.651 1.00 73.11 C ATOM 987 O GLN A 61 1.484 -0.609 6.334 1.00 2.23 O ATOM 988 CB GLN A 61 0.767 2.175 7.134 1.00 24.55 C ATOM 989 CG GLN A 61 2.028 2.365 7.963 1.00 52.44 C ATOM 990 CD GLN A 61 1.807 3.263 9.164 1.00 55.43 C ATOM 991 OE1 GLN A 61 1.209 4.334 9.051 1.00 13.02 O ATOM 992 NE2 GLN A 61 2.289 2.831 10.323 1.00 15.32 N ATOM 0 H GLN A 61 -0.637 2.805 5.168 1.00 31.33 H new ATOM 0 HA GLN A 61 2.076 1.870 5.458 1.00 44.52 H new ATOM 0 HB2 GLN A 61 0.234 3.124 7.075 1.00 24.55 H new ATOM 0 HB3 GLN A 61 0.109 1.471 7.644 1.00 24.55 H new ATOM 0 HG2 GLN A 61 2.385 1.393 8.302 1.00 52.44 H new ATOM 0 HG3 GLN A 61 2.810 2.791 7.335 1.00 52.44 H new ATOM 0 HE21 GLN A 61 2.778 1.937 10.371 1.00 15.32 H new ATOM 0 HE22 GLN A 61 2.170 3.393 11.166 1.00 15.32 H new ATOM 1001 N MET A 62 -0.145 -0.253 4.824 1.00 12.32 N ATOM 1002 CA MET A 62 -0.461 -1.668 4.669 1.00 42.00 C ATOM 1003 C MET A 62 0.491 -2.332 3.679 1.00 4.04 C ATOM 1004 O MET A 62 1.317 -3.161 4.060 1.00 65.52 O ATOM 1005 CB MET A 62 -1.906 -1.841 4.199 1.00 72.53 C ATOM 1006 CG MET A 62 -2.898 -0.967 4.948 1.00 52.32 C ATOM 1007 SD MET A 62 -2.989 -1.367 6.704 1.00 54.24 S ATOM 1008 CE MET A 62 -4.760 -1.523 6.924 1.00 51.12 C ATOM 0 H MET A 62 -0.713 0.371 4.251 1.00 12.32 H new ATOM 0 HA MET A 62 -0.342 -2.150 5.639 1.00 42.00 H new ATOM 0 HB2 MET A 62 -1.963 -1.611 3.135 1.00 72.53 H new ATOM 0 HB3 MET A 62 -2.195 -2.886 4.316 1.00 72.53 H new ATOM 0 HG2 MET A 62 -2.615 0.079 4.832 1.00 52.32 H new ATOM 0 HG3 MET A 62 -3.886 -1.081 4.502 1.00 52.32 H new ATOM 0 HE1 MET A 62 -4.977 -1.770 7.963 1.00 51.12 H new ATOM 0 HE2 MET A 62 -5.243 -0.581 6.666 1.00 51.12 H new ATOM 0 HE3 MET A 62 -5.139 -2.314 6.277 1.00 51.12 H new ATOM 1018 N SER A 63 0.370 -1.962 2.409 1.00 52.14 N ATOM 1019 CA SER A 63 1.217 -2.525 1.364 1.00 21.10 C ATOM 1020 C SER A 63 1.096 -4.045 1.327 1.00 74.42 C ATOM 1021 O SER A 63 2.003 -4.741 0.871 1.00 40.51 O ATOM 1022 CB SER A 63 2.676 -2.124 1.590 1.00 22.10 C ATOM 1023 OG SER A 63 2.787 -0.739 1.867 1.00 3.13 O ATOM 0 H SER A 63 -0.307 -1.274 2.078 1.00 52.14 H new ATOM 0 HA SER A 63 0.882 -2.128 0.406 1.00 21.10 H new ATOM 0 HB2 SER A 63 3.090 -2.698 2.419 1.00 22.10 H new ATOM 0 HB3 SER A 63 3.265 -2.370 0.706 1.00 22.10 H new ATOM 0 HG SER A 63 3.729 -0.508 2.009 1.00 3.13 H new ATOM 1029 N ALA A 64 -0.033 -4.554 1.810 1.00 21.51 N ATOM 1030 CA ALA A 64 -0.275 -5.992 1.831 1.00 53.42 C ATOM 1031 C ALA A 64 -1.654 -6.308 2.401 1.00 3.34 C ATOM 1032 O ALA A 64 -1.807 -7.223 3.209 1.00 71.23 O ATOM 1033 CB ALA A 64 0.806 -6.698 2.636 1.00 52.33 C ATOM 0 H ALA A 64 -0.794 -3.992 2.192 1.00 21.51 H new ATOM 0 HA ALA A 64 -0.243 -6.356 0.804 1.00 53.42 H new ATOM 0 HB1 ALA A 64 0.612 -7.771 2.643 1.00 52.33 H new ATOM 0 HB2 ALA A 64 1.779 -6.508 2.183 1.00 52.33 H new ATOM 0 HB3 ALA A 64 0.802 -6.322 3.659 1.00 52.33 H new ATOM 1039 N GLY A 65 -2.655 -5.543 1.977 1.00 42.35 N ATOM 1040 CA GLY A 65 -4.007 -5.757 2.457 1.00 55.24 C ATOM 1041 C GLY A 65 -4.971 -6.104 1.339 1.00 31.23 C ATOM 1042 O GLY A 65 -5.151 -5.328 0.402 1.00 42.52 O ATOM 0 H GLY A 65 -2.553 -4.779 1.309 1.00 42.35 H new ATOM 0 HA2 GLY A 65 -4.005 -6.561 3.193 1.00 55.24 H new ATOM 0 HA3 GLY A 65 -4.355 -4.859 2.967 1.00 55.24 H new ATOM 1046 N ALA A 66 -5.591 -7.275 1.438 1.00 75.42 N ATOM 1047 CA ALA A 66 -6.542 -7.724 0.428 1.00 41.33 C ATOM 1048 C ALA A 66 -7.737 -6.780 0.341 1.00 22.30 C ATOM 1049 O ALA A 66 -8.290 -6.366 1.360 1.00 3.24 O ATOM 1050 CB ALA A 66 -7.006 -9.140 0.732 1.00 74.31 C ATOM 0 H ALA A 66 -5.452 -7.930 2.207 1.00 75.42 H new ATOM 0 HA ALA A 66 -6.037 -7.719 -0.538 1.00 41.33 H new ATOM 0 HB1 ALA A 66 -7.716 -9.462 -0.030 1.00 74.31 H new ATOM 0 HB2 ALA A 66 -6.147 -9.811 0.735 1.00 74.31 H new ATOM 0 HB3 ALA A 66 -7.488 -9.163 1.709 1.00 74.31 H new ATOM 1056 N THR A 67 -8.131 -6.443 -0.883 1.00 12.00 N ATOM 1057 CA THR A 67 -9.259 -5.547 -1.103 1.00 13.24 C ATOM 1058 C THR A 67 -10.320 -6.203 -1.979 1.00 13.12 C ATOM 1059 O THR A 67 -10.000 -6.897 -2.944 1.00 32.42 O ATOM 1060 CB THR A 67 -8.810 -4.229 -1.761 1.00 2.44 C ATOM 1061 OG1 THR A 67 -7.410 -4.282 -2.057 1.00 40.44 O ATOM 1062 CG2 THR A 67 -9.096 -3.044 -0.850 1.00 22.21 C ATOM 0 H THR A 67 -7.685 -6.777 -1.737 1.00 12.00 H new ATOM 0 HA THR A 67 -9.684 -5.329 -0.123 1.00 13.24 H new ATOM 0 HB THR A 67 -9.372 -4.100 -2.686 1.00 2.44 H new ATOM 0 HG1 THR A 67 -7.205 -5.122 -2.519 1.00 40.44 H new ATOM 0 HG21 THR A 67 -8.770 -2.124 -1.336 1.00 22.21 H new ATOM 0 HG22 THR A 67 -10.166 -2.989 -0.649 1.00 22.21 H new ATOM 0 HG23 THR A 67 -8.557 -3.169 0.089 1.00 22.21 H new ATOM 1070 N PHE A 68 -11.585 -5.978 -1.637 1.00 63.24 N ATOM 1071 CA PHE A 68 -12.694 -6.548 -2.394 1.00 23.35 C ATOM 1072 C PHE A 68 -13.719 -5.475 -2.748 1.00 21.21 C ATOM 1073 O PHE A 68 -14.380 -4.918 -1.871 1.00 22.02 O ATOM 1074 CB PHE A 68 -13.365 -7.666 -1.592 1.00 5.54 C ATOM 1075 CG PHE A 68 -14.738 -8.018 -2.087 1.00 41.25 C ATOM 1076 CD1 PHE A 68 -14.917 -8.542 -3.357 1.00 70.23 C ATOM 1077 CD2 PHE A 68 -15.850 -7.824 -1.284 1.00 2.22 C ATOM 1078 CE1 PHE A 68 -16.179 -8.868 -3.817 1.00 14.24 C ATOM 1079 CE2 PHE A 68 -17.114 -8.148 -1.737 1.00 54.14 C ATOM 1080 CZ PHE A 68 -17.280 -8.669 -3.006 1.00 24.33 C ATOM 0 H PHE A 68 -11.867 -5.406 -0.841 1.00 63.24 H new ATOM 0 HA PHE A 68 -12.295 -6.963 -3.319 1.00 23.35 H new ATOM 0 HB2 PHE A 68 -12.736 -8.555 -1.627 1.00 5.54 H new ATOM 0 HB3 PHE A 68 -13.431 -7.363 -0.547 1.00 5.54 H new ATOM 0 HD1 PHE A 68 -14.060 -8.698 -3.995 1.00 70.23 H new ATOM 0 HD2 PHE A 68 -15.727 -7.415 -0.292 1.00 2.22 H new ATOM 0 HE1 PHE A 68 -16.304 -9.278 -4.808 1.00 14.24 H new ATOM 0 HE2 PHE A 68 -17.972 -7.994 -1.100 1.00 54.14 H new ATOM 0 HZ PHE A 68 -18.268 -8.920 -3.363 1.00 24.33 H new ATOM 1090 N HIS A 69 -13.846 -5.190 -4.040 1.00 45.11 N ATOM 1091 CA HIS A 69 -14.790 -4.183 -4.512 1.00 30.42 C ATOM 1092 C HIS A 69 -16.139 -4.816 -4.841 1.00 21.13 C ATOM 1093 O HIS A 69 -16.203 -5.943 -5.331 1.00 34.13 O ATOM 1094 CB HIS A 69 -14.234 -3.470 -5.744 1.00 51.15 C ATOM 1095 CG HIS A 69 -13.005 -2.660 -5.465 1.00 34.43 C ATOM 1096 ND1 HIS A 69 -12.819 -1.384 -5.951 1.00 4.55 N ATOM 1097 CD2 HIS A 69 -11.898 -2.952 -4.743 1.00 33.42 C ATOM 1098 CE1 HIS A 69 -11.649 -0.926 -5.541 1.00 50.20 C ATOM 1099 NE2 HIS A 69 -11.071 -1.858 -4.806 1.00 23.41 N ATOM 0 H HIS A 69 -13.307 -5.642 -4.779 1.00 45.11 H new ATOM 0 HA HIS A 69 -14.935 -3.454 -3.715 1.00 30.42 H new ATOM 0 HB2 HIS A 69 -14.004 -4.211 -6.510 1.00 51.15 H new ATOM 0 HB3 HIS A 69 -15.004 -2.817 -6.154 1.00 51.15 H new ATOM 0 HD1 HIS A 69 -13.481 -0.873 -6.536 1.00 4.55 H new ATOM 0 HD2 HIS A 69 -11.702 -3.874 -4.216 1.00 33.42 H new ATOM 0 HE1 HIS A 69 -11.236 0.046 -5.769 1.00 50.20 H new ATOM 1107 N MET A 70 -17.213 -4.083 -4.567 1.00 72.30 N ATOM 1108 CA MET A 70 -18.560 -4.573 -4.835 1.00 35.34 C ATOM 1109 C MET A 70 -19.359 -3.555 -5.642 1.00 11.33 C ATOM 1110 O MET A 70 -19.396 -2.371 -5.304 1.00 63.40 O ATOM 1111 CB MET A 70 -19.284 -4.882 -3.522 1.00 41.04 C ATOM 1112 CG MET A 70 -20.747 -5.249 -3.707 1.00 15.40 C ATOM 1113 SD MET A 70 -21.243 -6.658 -2.698 1.00 20.31 S ATOM 1114 CE MET A 70 -21.653 -7.855 -3.966 1.00 25.21 C ATOM 0 H MET A 70 -17.177 -3.148 -4.160 1.00 72.30 H new ATOM 0 HA MET A 70 -18.477 -5.489 -5.420 1.00 35.34 H new ATOM 0 HB2 MET A 70 -18.773 -5.703 -3.019 1.00 41.04 H new ATOM 0 HB3 MET A 70 -19.216 -4.014 -2.866 1.00 41.04 H new ATOM 0 HG2 MET A 70 -21.368 -4.390 -3.454 1.00 15.40 H new ATOM 0 HG3 MET A 70 -20.930 -5.477 -4.757 1.00 15.40 H new ATOM 0 HE1 MET A 70 -21.979 -8.784 -3.498 1.00 25.21 H new ATOM 0 HE2 MET A 70 -22.455 -7.463 -4.591 1.00 25.21 H new ATOM 0 HE3 MET A 70 -20.775 -8.048 -4.582 1.00 25.21 H new ATOM 1124 N VAL A 71 -19.998 -4.022 -6.710 1.00 4.02 N ATOM 1125 CA VAL A 71 -20.796 -3.152 -7.565 1.00 13.35 C ATOM 1126 C VAL A 71 -22.208 -3.699 -7.740 1.00 72.32 C ATOM 1127 O VAL A 71 -22.412 -4.725 -8.389 1.00 65.43 O ATOM 1128 CB VAL A 71 -20.148 -2.978 -8.951 1.00 75.51 C ATOM 1129 CG1 VAL A 71 -19.818 -4.333 -9.559 1.00 70.02 C ATOM 1130 CG2 VAL A 71 -21.062 -2.181 -9.870 1.00 20.03 C ATOM 0 H VAL A 71 -19.978 -4.999 -7.004 1.00 4.02 H new ATOM 0 HA VAL A 71 -20.844 -2.181 -7.072 1.00 13.35 H new ATOM 0 HB VAL A 71 -19.217 -2.423 -8.831 1.00 75.51 H new ATOM 0 HG11 VAL A 71 -19.361 -4.191 -10.538 1.00 70.02 H new ATOM 0 HG12 VAL A 71 -19.124 -4.864 -8.908 1.00 70.02 H new ATOM 0 HG13 VAL A 71 -20.733 -4.916 -9.667 1.00 70.02 H new ATOM 0 HG21 VAL A 71 -20.588 -2.068 -10.845 1.00 20.03 H new ATOM 0 HG22 VAL A 71 -22.010 -2.707 -9.986 1.00 20.03 H new ATOM 0 HG23 VAL A 71 -21.244 -1.197 -9.438 1.00 20.03 H new ATOM 1140 N VAL A 72 -23.182 -3.007 -7.157 1.00 72.44 N ATOM 1141 CA VAL A 72 -24.577 -3.423 -7.251 1.00 24.04 C ATOM 1142 C VAL A 72 -25.270 -2.758 -8.434 1.00 15.10 C ATOM 1143 O VAL A 72 -25.608 -1.576 -8.384 1.00 54.31 O ATOM 1144 CB VAL A 72 -25.350 -3.087 -5.961 1.00 63.34 C ATOM 1145 CG1 VAL A 72 -26.532 -4.029 -5.787 1.00 3.31 C ATOM 1146 CG2 VAL A 72 -24.425 -3.150 -4.755 1.00 13.41 C ATOM 0 H VAL A 72 -23.031 -2.156 -6.615 1.00 72.44 H new ATOM 0 HA VAL A 72 -24.577 -4.503 -7.395 1.00 24.04 H new ATOM 0 HB VAL A 72 -25.735 -2.070 -6.042 1.00 63.34 H new ATOM 0 HG11 VAL A 72 -27.066 -3.777 -4.871 1.00 3.31 H new ATOM 0 HG12 VAL A 72 -27.205 -3.930 -6.639 1.00 3.31 H new ATOM 0 HG13 VAL A 72 -26.173 -5.056 -5.727 1.00 3.31 H new ATOM 0 HG21 VAL A 72 -24.987 -2.910 -3.852 1.00 13.41 H new ATOM 0 HG22 VAL A 72 -24.009 -4.154 -4.667 1.00 13.41 H new ATOM 0 HG23 VAL A 72 -23.615 -2.431 -4.880 1.00 13.41 H new ATOM 1156 N ALA A 73 -25.480 -3.526 -9.498 1.00 33.10 N ATOM 1157 CA ALA A 73 -26.136 -3.012 -10.694 1.00 34.32 C ATOM 1158 C ALA A 73 -27.521 -3.627 -10.867 1.00 53.41 C ATOM 1159 O ALA A 73 -27.668 -4.693 -11.466 1.00 53.10 O ATOM 1160 CB ALA A 73 -25.280 -3.281 -11.922 1.00 72.14 C ATOM 0 H ALA A 73 -25.205 -4.507 -9.556 1.00 33.10 H new ATOM 0 HA ALA A 73 -26.257 -1.935 -10.578 1.00 34.32 H new ATOM 0 HB1 ALA A 73 -25.782 -2.892 -12.808 1.00 72.14 H new ATOM 0 HB2 ALA A 73 -24.314 -2.789 -11.807 1.00 72.14 H new ATOM 0 HB3 ALA A 73 -25.130 -4.355 -12.033 1.00 72.14 H new ATOM 1166 N LEU A 74 -28.534 -2.949 -10.339 1.00 53.41 N ATOM 1167 CA LEU A 74 -29.909 -3.428 -10.435 1.00 23.31 C ATOM 1168 C LEU A 74 -30.800 -2.395 -11.117 1.00 63.43 C ATOM 1169 O LEU A 74 -31.506 -2.707 -12.076 1.00 72.11 O ATOM 1170 CB LEU A 74 -30.455 -3.750 -9.043 1.00 74.30 C ATOM 1171 CG LEU A 74 -30.405 -5.220 -8.626 1.00 22.54 C ATOM 1172 CD1 LEU A 74 -31.330 -6.055 -9.498 1.00 30.15 C ATOM 1173 CD2 LEU A 74 -28.979 -5.747 -8.701 1.00 32.45 C ATOM 0 H LEU A 74 -28.429 -2.066 -9.840 1.00 53.41 H new ATOM 0 HA LEU A 74 -29.910 -4.336 -11.039 1.00 23.31 H new ATOM 0 HB2 LEU A 74 -29.896 -3.166 -8.311 1.00 74.30 H new ATOM 0 HB3 LEU A 74 -31.491 -3.414 -8.994 1.00 74.30 H new ATOM 0 HG LEU A 74 -30.746 -5.296 -7.594 1.00 22.54 H new ATOM 0 HD11 LEU A 74 -31.281 -7.098 -9.186 1.00 30.15 H new ATOM 0 HD12 LEU A 74 -32.353 -5.693 -9.394 1.00 30.15 H new ATOM 0 HD13 LEU A 74 -31.020 -5.973 -10.540 1.00 30.15 H new ATOM 0 HD21 LEU A 74 -28.962 -6.795 -8.401 1.00 32.45 H new ATOM 0 HD22 LEU A 74 -28.611 -5.656 -9.723 1.00 32.45 H new ATOM 0 HD23 LEU A 74 -28.341 -5.168 -8.033 1.00 32.45 H new ATOM 1185 N ARG A 75 -30.759 -1.164 -10.618 1.00 34.52 N ATOM 1186 CA ARG A 75 -31.562 -0.085 -11.180 1.00 34.21 C ATOM 1187 C ARG A 75 -31.028 0.335 -12.546 1.00 52.11 C ATOM 1188 O ARG A 75 -30.084 -0.260 -13.064 1.00 72.44 O ATOM 1189 CB ARG A 75 -31.574 1.117 -10.233 1.00 72.54 C ATOM 1190 CG ARG A 75 -32.199 0.820 -8.880 1.00 22.42 C ATOM 1191 CD ARG A 75 -31.635 1.725 -7.796 1.00 21.54 C ATOM 1192 NE ARG A 75 -32.308 1.528 -6.514 1.00 42.43 N ATOM 1193 CZ ARG A 75 -32.093 2.290 -5.447 1.00 62.32 C ATOM 1194 NH1 ARG A 75 -31.228 3.293 -5.508 1.00 30.22 N ATOM 1195 NH2 ARG A 75 -32.744 2.048 -4.316 1.00 40.45 N ATOM 0 H ARG A 75 -30.178 -0.889 -9.826 1.00 34.52 H new ATOM 0 HA ARG A 75 -32.581 -0.451 -11.304 1.00 34.21 H new ATOM 0 HB2 ARG A 75 -30.551 1.461 -10.083 1.00 72.54 H new ATOM 0 HB3 ARG A 75 -32.120 1.935 -10.704 1.00 72.54 H new ATOM 0 HG2 ARG A 75 -33.279 0.952 -8.940 1.00 22.42 H new ATOM 0 HG3 ARG A 75 -32.019 -0.222 -8.616 1.00 22.42 H new ATOM 0 HD2 ARG A 75 -30.569 1.530 -7.680 1.00 21.54 H new ATOM 0 HD3 ARG A 75 -31.737 2.766 -8.103 1.00 21.54 H new ATOM 0 HE ARG A 75 -32.979 0.764 -6.434 1.00 42.43 H new ATOM 0 HH11 ARG A 75 -30.726 3.481 -6.376 1.00 30.22 H new ATOM 0 HH12 ARG A 75 -31.065 3.876 -4.687 1.00 30.22 H new ATOM 0 HH21 ARG A 75 -33.410 1.277 -4.266 1.00 40.45 H new ATOM 0 HH22 ARG A 75 -32.579 2.633 -3.497 1.00 40.45 H new ATOM 1209 N ALA A 76 -31.639 1.364 -13.124 1.00 14.24 N ATOM 1210 CA ALA A 76 -31.225 1.865 -14.428 1.00 64.12 C ATOM 1211 C ALA A 76 -30.117 2.904 -14.291 1.00 14.34 C ATOM 1212 O ALA A 76 -29.565 3.098 -13.208 1.00 72.24 O ATOM 1213 CB ALA A 76 -32.415 2.454 -15.170 1.00 51.12 C ATOM 0 H ALA A 76 -32.423 1.867 -12.709 1.00 14.24 H new ATOM 0 HA ALA A 76 -30.832 1.027 -15.003 1.00 64.12 H new ATOM 0 HB1 ALA A 76 -32.090 2.824 -16.142 1.00 51.12 H new ATOM 0 HB2 ALA A 76 -33.174 1.684 -15.310 1.00 51.12 H new ATOM 0 HB3 ALA A 76 -32.835 3.276 -14.590 1.00 51.12 H new ATOM 1219 N GLY A 77 -29.797 3.571 -15.396 1.00 21.04 N ATOM 1220 CA GLY A 77 -28.756 4.582 -15.376 1.00 70.04 C ATOM 1221 C GLY A 77 -27.488 4.122 -16.068 1.00 52.04 C ATOM 1222 O GLY A 77 -26.548 3.665 -15.417 1.00 11.42 O ATOM 0 H GLY A 77 -30.240 3.429 -16.304 1.00 21.04 H new ATOM 0 HA2 GLY A 77 -29.123 5.487 -15.861 1.00 70.04 H new ATOM 0 HA3 GLY A 77 -28.528 4.844 -14.343 1.00 70.04 H new ATOM 1226 N CYS A 78 -27.462 4.241 -17.391 1.00 61.51 N ATOM 1227 CA CYS A 78 -26.300 3.831 -18.173 1.00 34.25 C ATOM 1228 C CYS A 78 -25.206 4.891 -18.117 1.00 1.53 C ATOM 1229 O CYS A 78 -24.953 5.589 -19.098 1.00 53.04 O ATOM 1230 CB CYS A 78 -26.703 3.572 -19.625 1.00 64.41 C ATOM 1231 SG CYS A 78 -27.856 2.195 -19.837 1.00 42.24 S ATOM 0 H CYS A 78 -28.231 4.618 -17.945 1.00 61.51 H new ATOM 0 HA CYS A 78 -25.909 2.909 -17.742 1.00 34.25 H new ATOM 0 HB2 CYS A 78 -27.155 4.476 -20.032 1.00 64.41 H new ATOM 0 HB3 CYS A 78 -25.805 3.373 -20.210 1.00 64.41 H new ATOM 0 HG CYS A 78 -28.139 2.056 -21.098 1.00 42.24 H new TER 1237 CYS A 78