USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 494 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 147:sc= 0.475 (180deg=0.0729) USER MOD Single : A 6 SER OG : rot 13:sc= 0.816! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 160:sc= -0.122 (180deg=-1.04) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 130:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -4.57! C(o=-4.6!,f=-10!) USER MOD Single : A 32 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.21) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0548 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 156:sc= -0.163 (180deg=-0.731) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= 1.09 F(o=-0.041,f=1.1) USER MOD Single : A 66 LYS NZ :NH3+ -148:sc= 0.187 (180deg=-0.206) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.141 -0.056 -1.072 1.00 12.41 N ATOM 2 CA MET A 1 0.704 -0.716 -0.084 1.00 45.30 C ATOM 3 C MET A 1 1.142 -2.092 -0.576 1.00 1.23 C ATOM 4 O MET A 1 0.552 -3.109 -0.209 1.00 44.44 O ATOM 5 CB MET A 1 -0.038 -0.849 1.247 1.00 71.11 C ATOM 6 CG MET A 1 -0.216 0.471 1.978 1.00 11.45 C ATOM 7 SD MET A 1 -1.758 1.301 1.548 1.00 1.44 S ATOM 8 CE MET A 1 -2.428 1.635 3.176 1.00 74.55 C ATOM 0 H1 MET A 1 -0.846 0.535 -0.587 1.00 12.41 H new ATOM 0 H2 MET A 1 0.447 0.541 -1.688 1.00 12.41 H new ATOM 0 H3 MET A 1 -0.627 -0.773 -1.647 1.00 12.41 H new ATOM 0 HA MET A 1 1.593 -0.103 0.065 1.00 45.30 H new ATOM 0 HB2 MET A 1 -1.018 -1.289 1.065 1.00 71.11 H new ATOM 0 HB3 MET A 1 0.507 -1.540 1.890 1.00 71.11 H new ATOM 0 HG2 MET A 1 -0.192 0.293 3.053 1.00 11.45 H new ATOM 0 HG3 MET A 1 0.623 1.127 1.745 1.00 11.45 H new ATOM 0 HE1 MET A 1 -3.385 2.148 3.077 1.00 74.55 H new ATOM 0 HE2 MET A 1 -2.573 0.696 3.710 1.00 74.55 H new ATOM 0 HE3 MET A 1 -1.734 2.265 3.733 1.00 74.55 H new ATOM 18 N ASP A 2 2.178 -2.116 -1.407 1.00 23.24 N ATOM 19 CA ASP A 2 2.695 -3.368 -1.948 1.00 1.13 C ATOM 20 C ASP A 2 4.122 -3.191 -2.458 1.00 74.15 C ATOM 21 O ASP A 2 4.634 -2.073 -2.524 1.00 75.14 O ATOM 22 CB ASP A 2 1.794 -3.870 -3.077 1.00 64.41 C ATOM 23 CG ASP A 2 1.409 -5.327 -2.906 1.00 13.54 C ATOM 24 OD1 ASP A 2 2.191 -6.079 -2.288 1.00 31.14 O ATOM 25 OD2 ASP A 2 0.324 -5.713 -3.389 1.00 23.44 O ATOM 0 H ASP A 2 2.676 -1.283 -1.721 1.00 23.24 H new ATOM 0 HA ASP A 2 2.705 -4.106 -1.146 1.00 1.13 H new ATOM 0 HB2 ASP A 2 0.891 -3.261 -3.116 1.00 64.41 H new ATOM 0 HB3 ASP A 2 2.306 -3.742 -4.031 1.00 64.41 H new ATOM 30 N ILE A 3 4.758 -4.301 -2.817 1.00 72.04 N ATOM 31 CA ILE A 3 6.125 -4.268 -3.322 1.00 30.11 C ATOM 32 C ILE A 3 6.148 -4.224 -4.846 1.00 54.10 C ATOM 33 O ILE A 3 5.145 -4.512 -5.501 1.00 3.35 O ATOM 34 CB ILE A 3 6.931 -5.490 -2.843 1.00 3.30 C ATOM 35 CG1 ILE A 3 6.462 -5.925 -1.453 1.00 44.30 C ATOM 36 CG2 ILE A 3 8.419 -5.171 -2.830 1.00 52.44 C ATOM 37 CD1 ILE A 3 7.201 -7.131 -0.916 1.00 52.22 C ATOM 0 H ILE A 3 4.349 -5.234 -2.768 1.00 72.04 H new ATOM 0 HA ILE A 3 6.585 -3.362 -2.928 1.00 30.11 H new ATOM 0 HB ILE A 3 6.762 -6.313 -3.537 1.00 3.30 H new ATOM 0 HG12 ILE A 3 6.587 -5.094 -0.759 1.00 44.30 H new ATOM 0 HG13 ILE A 3 5.396 -6.150 -1.492 1.00 44.30 H new ATOM 0 HG21 ILE A 3 8.975 -6.044 -2.489 1.00 52.44 H new ATOM 0 HG22 ILE A 3 8.743 -4.904 -3.836 1.00 52.44 H new ATOM 0 HG23 ILE A 3 8.606 -4.336 -2.155 1.00 52.44 H new ATOM 0 HD11 ILE A 3 6.817 -7.383 0.072 1.00 52.22 H new ATOM 0 HD12 ILE A 3 7.055 -7.976 -1.588 1.00 52.22 H new ATOM 0 HD13 ILE A 3 8.265 -6.904 -0.845 1.00 52.22 H new ATOM 49 N ASP A 4 7.298 -3.863 -5.405 1.00 35.42 N ATOM 50 CA ASP A 4 7.452 -3.784 -6.853 1.00 24.33 C ATOM 51 C ASP A 4 8.903 -4.028 -7.258 1.00 52.31 C ATOM 52 O ASP A 4 9.816 -3.365 -6.765 1.00 32.22 O ATOM 53 CB ASP A 4 6.990 -2.419 -7.363 1.00 14.43 C ATOM 54 CG ASP A 4 5.505 -2.195 -7.152 1.00 41.30 C ATOM 55 OD1 ASP A 4 5.135 -1.605 -6.115 1.00 31.21 O ATOM 56 OD2 ASP A 4 4.713 -2.608 -8.025 1.00 25.13 O ATOM 0 H ASP A 4 8.137 -3.621 -4.878 1.00 35.42 H new ATOM 0 HA ASP A 4 6.832 -4.559 -7.303 1.00 24.33 H new ATOM 0 HB2 ASP A 4 7.549 -1.635 -6.852 1.00 14.43 H new ATOM 0 HB3 ASP A 4 7.220 -2.334 -8.425 1.00 14.43 H new ATOM 61 N PHE A 5 9.108 -4.983 -8.159 1.00 34.01 N ATOM 62 CA PHE A 5 10.447 -5.316 -8.629 1.00 43.33 C ATOM 63 C PHE A 5 10.953 -4.267 -9.616 1.00 61.51 C ATOM 64 O PHE A 5 12.147 -3.970 -9.665 1.00 14.14 O ATOM 65 CB PHE A 5 10.451 -6.697 -9.288 1.00 41.43 C ATOM 66 CG PHE A 5 11.745 -7.030 -9.974 1.00 42.00 C ATOM 67 CD1 PHE A 5 11.750 -7.565 -11.252 1.00 35.21 C ATOM 68 CD2 PHE A 5 12.957 -6.809 -9.340 1.00 43.53 C ATOM 69 CE1 PHE A 5 12.939 -7.873 -11.886 1.00 54.20 C ATOM 70 CE2 PHE A 5 14.149 -7.114 -9.970 1.00 5.35 C ATOM 71 CZ PHE A 5 14.140 -7.648 -11.243 1.00 41.44 C ATOM 0 H PHE A 5 8.363 -5.540 -8.578 1.00 34.01 H new ATOM 0 HA PHE A 5 11.114 -5.331 -7.767 1.00 43.33 H new ATOM 0 HB2 PHE A 5 10.246 -7.453 -8.530 1.00 41.43 H new ATOM 0 HB3 PHE A 5 9.640 -6.746 -10.015 1.00 41.43 H new ATOM 0 HD1 PHE A 5 10.813 -7.744 -11.759 1.00 35.21 H new ATOM 0 HD2 PHE A 5 12.971 -6.394 -8.343 1.00 43.53 H new ATOM 0 HE1 PHE A 5 12.929 -8.289 -12.883 1.00 54.20 H new ATOM 0 HE2 PHE A 5 15.087 -6.935 -9.466 1.00 5.35 H new ATOM 0 HZ PHE A 5 15.071 -7.889 -11.735 1.00 41.44 H new ATOM 81 N SER A 6 10.036 -3.712 -10.402 1.00 2.34 N ATOM 82 CA SER A 6 10.389 -2.700 -11.391 1.00 12.13 C ATOM 83 C SER A 6 10.007 -1.306 -10.902 1.00 4.04 C ATOM 84 O SER A 6 8.833 -1.015 -10.671 1.00 22.01 O ATOM 85 CB SER A 6 9.694 -2.994 -12.722 1.00 11.53 C ATOM 86 OG SER A 6 8.323 -2.636 -12.671 1.00 65.53 O ATOM 0 H SER A 6 9.044 -3.946 -10.373 1.00 2.34 H new ATOM 0 HA SER A 6 11.469 -2.731 -11.538 1.00 12.13 H new ATOM 0 HB2 SER A 6 10.187 -2.444 -13.523 1.00 11.53 H new ATOM 0 HB3 SER A 6 9.788 -4.054 -12.959 1.00 11.53 H new ATOM 0 HG SER A 6 8.158 -2.084 -11.878 1.00 65.53 H new ATOM 92 N THR A 7 11.009 -0.446 -10.745 1.00 41.12 N ATOM 93 CA THR A 7 10.781 0.917 -10.283 1.00 11.24 C ATOM 94 C THR A 7 11.782 1.884 -10.905 1.00 32.10 C ATOM 95 O THR A 7 11.948 3.010 -10.435 1.00 31.22 O ATOM 96 CB THR A 7 10.877 1.013 -8.748 1.00 44.33 C ATOM 97 OG1 THR A 7 11.612 -0.103 -8.233 1.00 14.22 O ATOM 98 CG2 THR A 7 9.492 1.049 -8.120 1.00 44.51 C ATOM 0 H THR A 7 11.986 -0.670 -10.931 1.00 41.12 H new ATOM 0 HA THR A 7 9.773 1.192 -10.595 1.00 11.24 H new ATOM 0 HB THR A 7 11.396 1.937 -8.495 1.00 44.33 H new ATOM 0 HG1 THR A 7 11.670 -0.034 -7.257 1.00 14.22 H new ATOM 0 HG21 THR A 7 9.586 1.117 -7.036 1.00 44.51 H new ATOM 0 HG22 THR A 7 8.946 1.916 -8.492 1.00 44.51 H new ATOM 0 HG23 THR A 7 8.950 0.140 -8.381 1.00 44.51 H new ATOM 106 N CYS A 8 12.447 1.438 -11.966 1.00 12.24 N ATOM 107 CA CYS A 8 13.432 2.264 -12.653 1.00 60.35 C ATOM 108 C CYS A 8 13.272 2.154 -14.167 1.00 61.21 C ATOM 109 O CYS A 8 12.732 1.171 -14.675 1.00 5.32 O ATOM 110 CB CYS A 8 14.848 1.849 -12.248 1.00 11.52 C ATOM 111 SG CYS A 8 16.098 3.156 -12.472 1.00 34.22 S ATOM 0 H CYS A 8 12.321 0.509 -12.368 1.00 12.24 H new ATOM 0 HA CYS A 8 13.267 3.301 -12.361 1.00 60.35 H new ATOM 0 HB2 CYS A 8 14.840 1.544 -11.202 1.00 11.52 H new ATOM 0 HB3 CYS A 8 15.141 0.977 -12.833 1.00 11.52 H new ATOM 116 N ALA A 9 13.745 3.169 -14.882 1.00 5.42 N ATOM 117 CA ALA A 9 13.657 3.186 -16.337 1.00 4.34 C ATOM 118 C ALA A 9 14.607 2.166 -16.956 1.00 11.41 C ATOM 119 O ALA A 9 14.540 1.890 -18.154 1.00 24.33 O ATOM 120 CB ALA A 9 13.958 4.580 -16.867 1.00 52.33 C ATOM 0 H ALA A 9 14.193 3.991 -14.477 1.00 5.42 H new ATOM 0 HA ALA A 9 12.640 2.914 -16.619 1.00 4.34 H new ATOM 0 HB1 ALA A 9 13.889 4.578 -17.955 1.00 52.33 H new ATOM 0 HB2 ALA A 9 13.237 5.288 -16.459 1.00 52.33 H new ATOM 0 HB3 ALA A 9 14.964 4.874 -16.568 1.00 52.33 H new ATOM 126 N ARG A 10 15.490 1.611 -16.133 1.00 3.12 N ATOM 127 CA ARG A 10 16.455 0.623 -16.601 1.00 12.12 C ATOM 128 C ARG A 10 15.908 -0.792 -16.434 1.00 41.32 C ATOM 129 O ARG A 10 16.669 -1.752 -16.319 1.00 60.04 O ATOM 130 CB ARG A 10 17.773 0.765 -15.838 1.00 42.00 C ATOM 131 CG ARG A 10 18.310 2.187 -15.809 1.00 64.44 C ATOM 132 CD ARG A 10 18.618 2.694 -17.209 1.00 43.05 C ATOM 133 NE ARG A 10 20.018 3.086 -17.354 1.00 53.20 N ATOM 134 CZ ARG A 10 20.524 4.204 -16.846 1.00 53.52 C ATOM 135 NH1 ARG A 10 19.749 5.036 -16.164 1.00 1.52 N ATOM 136 NH2 ARG A 10 21.807 4.492 -17.020 1.00 44.11 N ATOM 0 H ARG A 10 15.557 1.828 -15.139 1.00 3.12 H new ATOM 0 HA ARG A 10 16.636 0.802 -17.661 1.00 12.12 H new ATOM 0 HB2 ARG A 10 17.630 0.419 -14.814 1.00 42.00 H new ATOM 0 HB3 ARG A 10 18.519 0.113 -16.293 1.00 42.00 H new ATOM 0 HG2 ARG A 10 17.580 2.843 -15.335 1.00 64.44 H new ATOM 0 HG3 ARG A 10 19.214 2.224 -15.200 1.00 64.44 H new ATOM 0 HD2 ARG A 10 18.382 1.917 -17.936 1.00 43.05 H new ATOM 0 HD3 ARG A 10 17.978 3.547 -17.435 1.00 43.05 H new ATOM 0 HE ARG A 10 20.641 2.467 -17.874 1.00 53.20 H new ATOM 0 HH11 ARG A 10 18.762 4.818 -16.028 1.00 1.52 H new ATOM 0 HH12 ARG A 10 20.140 5.894 -15.775 1.00 1.52 H new ATOM 0 HH21 ARG A 10 22.406 3.855 -17.544 1.00 44.11 H new ATOM 0 HH22 ARG A 10 22.194 5.351 -16.629 1.00 44.11 H new ATOM 150 N MET A 11 14.585 -0.911 -16.422 1.00 34.45 N ATOM 151 CA MET A 11 13.936 -2.209 -16.270 1.00 4.14 C ATOM 152 C MET A 11 13.509 -2.765 -17.624 1.00 71.01 C ATOM 153 O MET A 11 13.804 -2.181 -18.667 1.00 1.53 O ATOM 154 CB MET A 11 12.722 -2.091 -15.347 1.00 74.21 C ATOM 155 CG MET A 11 12.918 -2.758 -13.995 1.00 44.41 C ATOM 156 SD MET A 11 12.453 -4.500 -14.005 1.00 51.40 S ATOM 157 CE MET A 11 14.025 -5.268 -14.389 1.00 12.15 C ATOM 0 H MET A 11 13.941 -0.126 -16.516 1.00 34.45 H new ATOM 0 HA MET A 11 14.655 -2.897 -15.826 1.00 4.14 H new ATOM 0 HB2 MET A 11 12.495 -1.036 -15.193 1.00 74.21 H new ATOM 0 HB3 MET A 11 11.857 -2.535 -15.840 1.00 74.21 H new ATOM 0 HG2 MET A 11 13.963 -2.667 -13.697 1.00 44.41 H new ATOM 0 HG3 MET A 11 12.326 -2.232 -13.246 1.00 44.41 H new ATOM 0 HE1 MET A 11 14.001 -6.316 -14.090 1.00 12.15 H new ATOM 0 HE2 MET A 11 14.210 -5.201 -15.461 1.00 12.15 H new ATOM 0 HE3 MET A 11 14.822 -4.755 -13.850 1.00 12.15 H new ATOM 167 N ASP A 12 12.813 -3.896 -17.601 1.00 62.52 N ATOM 168 CA ASP A 12 12.345 -4.531 -18.828 1.00 14.12 C ATOM 169 C ASP A 12 11.273 -3.681 -19.504 1.00 21.21 C ATOM 170 O ASP A 12 10.979 -3.860 -20.686 1.00 14.32 O ATOM 171 CB ASP A 12 11.793 -5.925 -18.527 1.00 72.43 C ATOM 172 CG ASP A 12 12.315 -6.974 -19.489 1.00 64.31 C ATOM 173 OD1 ASP A 12 12.749 -6.599 -20.599 1.00 35.01 O ATOM 174 OD2 ASP A 12 12.292 -8.170 -19.132 1.00 30.52 O ATOM 0 H ASP A 12 12.560 -4.392 -16.746 1.00 62.52 H new ATOM 0 HA ASP A 12 13.193 -4.623 -19.507 1.00 14.12 H new ATOM 0 HB2 ASP A 12 12.059 -6.206 -17.508 1.00 72.43 H new ATOM 0 HB3 ASP A 12 10.704 -5.900 -18.577 1.00 72.43 H new ATOM 179 N VAL A 13 10.692 -2.757 -18.746 1.00 2.24 N ATOM 180 CA VAL A 13 9.653 -1.879 -19.271 1.00 63.21 C ATOM 181 C VAL A 13 10.140 -0.436 -19.348 1.00 34.41 C ATOM 182 O VAL A 13 9.797 0.405 -18.517 1.00 43.32 O ATOM 183 CB VAL A 13 8.381 -1.935 -18.405 1.00 74.04 C ATOM 184 CG1 VAL A 13 7.589 -3.200 -18.700 1.00 25.54 C ATOM 185 CG2 VAL A 13 8.737 -1.850 -16.929 1.00 31.41 C ATOM 0 H VAL A 13 10.923 -2.597 -17.766 1.00 2.24 H new ATOM 0 HA VAL A 13 9.416 -2.233 -20.274 1.00 63.21 H new ATOM 0 HB VAL A 13 7.755 -1.078 -18.654 1.00 74.04 H new ATOM 0 HG11 VAL A 13 6.694 -3.222 -18.079 1.00 25.54 H new ATOM 0 HG12 VAL A 13 7.301 -3.212 -19.751 1.00 25.54 H new ATOM 0 HG13 VAL A 13 8.204 -4.073 -18.482 1.00 25.54 H new ATOM 0 HG21 VAL A 13 7.826 -1.891 -16.332 1.00 31.41 H new ATOM 0 HG22 VAL A 13 9.384 -2.686 -16.662 1.00 31.41 H new ATOM 0 HG23 VAL A 13 9.257 -0.912 -16.734 1.00 31.41 H new ATOM 195 N PRO A 14 10.958 -0.141 -20.369 1.00 75.32 N ATOM 196 CA PRO A 14 11.508 1.201 -20.580 1.00 61.21 C ATOM 197 C PRO A 14 10.444 2.202 -21.015 1.00 13.40 C ATOM 198 O PRO A 14 10.702 3.404 -21.087 1.00 51.23 O ATOM 199 CB PRO A 14 12.534 0.992 -21.697 1.00 31.11 C ATOM 200 CG PRO A 14 12.057 -0.215 -22.429 1.00 14.41 C ATOM 201 CD PRO A 14 11.407 -1.095 -21.397 1.00 43.01 C ATOM 0 HA PRO A 14 11.931 1.616 -19.665 1.00 61.21 H new ATOM 0 HB2 PRO A 14 12.585 1.860 -22.355 1.00 31.11 H new ATOM 0 HB3 PRO A 14 13.534 0.840 -21.292 1.00 31.11 H new ATOM 0 HG2 PRO A 14 11.349 0.058 -23.211 1.00 14.41 H new ATOM 0 HG3 PRO A 14 12.886 -0.730 -22.915 1.00 14.41 H new ATOM 0 HD2 PRO A 14 10.572 -1.657 -21.816 1.00 43.01 H new ATOM 0 HD3 PRO A 14 12.109 -1.823 -20.990 1.00 43.01 H new ATOM 209 N ILE A 15 9.248 1.700 -21.303 1.00 12.11 N ATOM 210 CA ILE A 15 8.144 2.552 -21.729 1.00 24.11 C ATOM 211 C ILE A 15 7.951 3.721 -20.770 1.00 12.52 C ATOM 212 O ILE A 15 7.552 3.536 -19.619 1.00 75.24 O ATOM 213 CB ILE A 15 6.827 1.760 -21.827 1.00 63.15 C ATOM 214 CG1 ILE A 15 6.602 0.941 -20.554 1.00 45.54 C ATOM 215 CG2 ILE A 15 6.844 0.854 -23.050 1.00 0.31 C ATOM 216 CD1 ILE A 15 5.235 1.143 -19.940 1.00 72.34 C ATOM 0 H ILE A 15 9.018 0.708 -21.249 1.00 12.11 H new ATOM 0 HA ILE A 15 8.403 2.934 -22.717 1.00 24.11 H new ATOM 0 HB ILE A 15 6.003 2.466 -21.932 1.00 63.15 H new ATOM 0 HG12 ILE A 15 6.736 -0.116 -20.783 1.00 45.54 H new ATOM 0 HG13 ILE A 15 7.364 1.207 -19.821 1.00 45.54 H new ATOM 0 HG21 ILE A 15 5.907 0.301 -23.106 1.00 0.31 H new ATOM 0 HG22 ILE A 15 6.963 1.459 -23.949 1.00 0.31 H new ATOM 0 HG23 ILE A 15 7.675 0.153 -22.972 1.00 0.31 H new ATOM 0 HD11 ILE A 15 5.146 0.532 -19.042 1.00 72.34 H new ATOM 0 HD12 ILE A 15 5.105 2.193 -19.679 1.00 72.34 H new ATOM 0 HD13 ILE A 15 4.467 0.849 -20.656 1.00 72.34 H new ATOM 228 N LEU A 16 8.234 4.927 -21.251 1.00 23.13 N ATOM 229 CA LEU A 16 8.090 6.129 -20.437 1.00 34.23 C ATOM 230 C LEU A 16 9.047 6.101 -19.250 1.00 1.13 C ATOM 231 O LEU A 16 8.658 5.761 -18.132 1.00 64.21 O ATOM 232 CB LEU A 16 6.649 6.263 -19.941 1.00 74.42 C ATOM 233 CG LEU A 16 5.556 6.065 -20.993 1.00 2.32 C ATOM 234 CD1 LEU A 16 4.623 4.935 -20.588 1.00 22.25 C ATOM 235 CD2 LEU A 16 4.776 7.355 -21.200 1.00 12.24 C ATOM 0 H LEU A 16 8.565 5.098 -22.201 1.00 23.13 H new ATOM 0 HA LEU A 16 8.336 6.990 -21.058 1.00 34.23 H new ATOM 0 HB2 LEU A 16 6.492 5.538 -19.142 1.00 74.42 H new ATOM 0 HB3 LEU A 16 6.528 7.253 -19.502 1.00 74.42 H new ATOM 0 HG LEU A 16 6.031 5.795 -21.936 1.00 2.32 H new ATOM 0 HD11 LEU A 16 3.852 4.809 -21.348 1.00 22.25 H new ATOM 0 HD12 LEU A 16 5.192 4.010 -20.492 1.00 22.25 H new ATOM 0 HD13 LEU A 16 4.155 5.174 -19.633 1.00 22.25 H new ATOM 0 HD21 LEU A 16 4.003 7.196 -21.952 1.00 12.24 H new ATOM 0 HD22 LEU A 16 4.312 7.655 -20.260 1.00 12.24 H new ATOM 0 HD23 LEU A 16 5.453 8.140 -21.537 1.00 12.24 H new ATOM 247 N LYS A 17 10.301 6.464 -19.499 1.00 31.40 N ATOM 248 CA LYS A 17 11.315 6.484 -18.451 1.00 54.21 C ATOM 249 C LYS A 17 10.884 7.382 -17.295 1.00 63.14 C ATOM 250 O LYS A 17 11.112 7.062 -16.129 1.00 24.34 O ATOM 251 CB LYS A 17 12.652 6.968 -19.016 1.00 51.42 C ATOM 252 CG LYS A 17 13.406 5.903 -19.793 1.00 34.41 C ATOM 253 CD LYS A 17 13.013 5.900 -21.261 1.00 32.23 C ATOM 254 CE LYS A 17 13.743 4.810 -22.031 1.00 35.11 C ATOM 255 NZ LYS A 17 14.367 5.334 -23.277 1.00 54.31 N ATOM 0 H LYS A 17 10.640 6.749 -20.418 1.00 31.40 H new ATOM 0 HA LYS A 17 11.433 5.468 -18.074 1.00 54.21 H new ATOM 0 HB2 LYS A 17 12.473 7.823 -19.668 1.00 51.42 H new ATOM 0 HB3 LYS A 17 13.278 7.318 -18.195 1.00 51.42 H new ATOM 0 HG2 LYS A 17 14.478 6.076 -19.703 1.00 34.41 H new ATOM 0 HG3 LYS A 17 13.204 4.924 -19.359 1.00 34.41 H new ATOM 0 HD2 LYS A 17 11.937 5.752 -21.350 1.00 32.23 H new ATOM 0 HD3 LYS A 17 13.239 6.871 -21.701 1.00 32.23 H new ATOM 0 HE2 LYS A 17 14.513 4.371 -21.397 1.00 35.11 H new ATOM 0 HE3 LYS A 17 13.044 4.013 -22.283 1.00 35.11 H new ATOM 0 HZ1 LYS A 17 14.855 4.561 -23.773 1.00 54.31 H new ATOM 0 HZ2 LYS A 17 13.630 5.731 -23.894 1.00 54.31 H new ATOM 0 HZ3 LYS A 17 15.053 6.077 -23.036 1.00 54.31 H new ATOM 269 N LYS A 18 10.259 8.507 -17.627 1.00 23.42 N ATOM 270 CA LYS A 18 9.794 9.450 -16.617 1.00 71.11 C ATOM 271 C LYS A 18 8.868 8.764 -15.617 1.00 44.12 C ATOM 272 O LYS A 18 8.893 9.068 -14.425 1.00 51.10 O ATOM 273 CB LYS A 18 9.067 10.621 -17.281 1.00 14.52 C ATOM 274 CG LYS A 18 7.884 10.198 -18.134 1.00 52.24 C ATOM 275 CD LYS A 18 7.387 11.340 -19.005 1.00 11.43 C ATOM 276 CE LYS A 18 6.914 12.516 -18.164 1.00 54.31 C ATOM 277 NZ LYS A 18 5.628 13.076 -18.667 1.00 65.10 N ATOM 0 H LYS A 18 10.063 8.788 -18.588 1.00 23.42 H new ATOM 0 HA LYS A 18 10.664 9.827 -16.080 1.00 71.11 H new ATOM 0 HB2 LYS A 18 8.720 11.307 -16.509 1.00 14.52 H new ATOM 0 HB3 LYS A 18 9.774 11.171 -17.902 1.00 14.52 H new ATOM 0 HG2 LYS A 18 8.172 9.357 -18.765 1.00 52.24 H new ATOM 0 HG3 LYS A 18 7.075 9.852 -17.490 1.00 52.24 H new ATOM 0 HD2 LYS A 18 8.186 11.666 -19.671 1.00 11.43 H new ATOM 0 HD3 LYS A 18 6.570 10.990 -19.635 1.00 11.43 H new ATOM 0 HE2 LYS A 18 6.791 12.196 -17.129 1.00 54.31 H new ATOM 0 HE3 LYS A 18 7.676 13.295 -18.168 1.00 54.31 H new ATOM 0 HZ1 LYS A 18 5.339 13.875 -18.067 1.00 65.10 H new ATOM 0 HZ2 LYS A 18 5.752 13.404 -19.646 1.00 65.10 H new ATOM 0 HZ3 LYS A 18 4.894 12.340 -18.639 1.00 65.10 H new ATOM 291 N ALA A 19 8.054 7.837 -16.111 1.00 23.21 N ATOM 292 CA ALA A 19 7.124 7.106 -15.260 1.00 31.31 C ATOM 293 C ALA A 19 7.868 6.229 -14.259 1.00 24.03 C ATOM 294 O ALA A 19 7.463 6.108 -13.103 1.00 75.23 O ATOM 295 CB ALA A 19 6.185 6.261 -16.108 1.00 70.13 C ATOM 0 H ALA A 19 8.020 7.575 -17.096 1.00 23.21 H new ATOM 0 HA ALA A 19 6.536 7.833 -14.700 1.00 31.31 H new ATOM 0 HB1 ALA A 19 5.496 5.720 -15.459 1.00 70.13 H new ATOM 0 HB2 ALA A 19 5.620 6.908 -16.779 1.00 70.13 H new ATOM 0 HB3 ALA A 19 6.766 5.549 -16.694 1.00 70.13 H new ATOM 301 N ALA A 20 8.960 5.619 -14.710 1.00 55.00 N ATOM 302 CA ALA A 20 9.761 4.754 -13.853 1.00 42.50 C ATOM 303 C ALA A 20 10.432 5.553 -12.741 1.00 13.44 C ATOM 304 O ALA A 20 10.408 5.154 -11.577 1.00 20.31 O ATOM 305 CB ALA A 20 10.805 4.015 -14.677 1.00 52.33 C ATOM 0 H ALA A 20 9.310 5.708 -15.664 1.00 55.00 H new ATOM 0 HA ALA A 20 9.095 4.025 -13.391 1.00 42.50 H new ATOM 0 HB1 ALA A 20 11.396 3.373 -14.024 1.00 52.33 H new ATOM 0 HB2 ALA A 20 10.308 3.406 -15.432 1.00 52.33 H new ATOM 0 HB3 ALA A 20 11.460 4.736 -15.166 1.00 52.33 H new ATOM 311 N GLN A 21 11.029 6.683 -13.107 1.00 30.21 N ATOM 312 CA GLN A 21 11.707 7.536 -12.139 1.00 3.53 C ATOM 313 C GLN A 21 10.714 8.126 -11.143 1.00 50.41 C ATOM 314 O GLN A 21 11.059 8.398 -9.994 1.00 12.31 O ATOM 315 CB GLN A 21 12.457 8.660 -12.856 1.00 5.45 C ATOM 316 CG GLN A 21 13.961 8.446 -12.916 1.00 2.10 C ATOM 317 CD GLN A 21 14.642 9.364 -13.912 1.00 71.45 C ATOM 318 OE1 GLN A 21 15.035 10.481 -13.577 1.00 2.22 O ATOM 319 NE2 GLN A 21 14.785 8.895 -15.147 1.00 11.41 N ATOM 0 H GLN A 21 11.057 7.028 -14.066 1.00 30.21 H new ATOM 0 HA GLN A 21 12.422 6.923 -11.591 1.00 3.53 H new ATOM 0 HB2 GLN A 21 12.071 8.753 -13.871 1.00 5.45 H new ATOM 0 HB3 GLN A 21 12.252 9.603 -12.349 1.00 5.45 H new ATOM 0 HG2 GLN A 21 14.387 8.610 -11.926 1.00 2.10 H new ATOM 0 HG3 GLN A 21 14.166 7.410 -13.184 1.00 2.10 H new ATOM 0 HE21 GLN A 21 14.444 7.963 -15.381 1.00 11.41 H new ATOM 0 HE22 GLN A 21 15.236 9.467 -15.861 1.00 11.41 H new ATOM 328 N GLY A 22 9.478 8.322 -11.593 1.00 1.41 N ATOM 329 CA GLY A 22 8.454 8.879 -10.729 1.00 12.52 C ATOM 330 C GLY A 22 8.280 8.086 -9.449 1.00 64.10 C ATOM 331 O GLY A 22 7.898 8.636 -8.415 1.00 52.15 O ATOM 0 H GLY A 22 9.168 8.105 -12.540 1.00 1.41 H new ATOM 0 HA2 GLY A 22 8.712 9.909 -10.482 1.00 12.52 H new ATOM 0 HA3 GLY A 22 7.506 8.908 -11.266 1.00 12.52 H new ATOM 335 N LEU A 23 8.560 6.789 -9.517 1.00 3.15 N ATOM 336 CA LEU A 23 8.432 5.917 -8.354 1.00 54.11 C ATOM 337 C LEU A 23 9.551 6.177 -7.351 1.00 42.45 C ATOM 338 O LEU A 23 9.647 5.507 -6.323 1.00 73.21 O ATOM 339 CB LEU A 23 8.451 4.450 -8.788 1.00 14.34 C ATOM 340 CG LEU A 23 7.215 3.957 -9.541 1.00 33.12 C ATOM 341 CD1 LEU A 23 7.600 3.441 -10.918 1.00 71.44 C ATOM 342 CD2 LEU A 23 6.501 2.874 -8.744 1.00 3.52 C ATOM 0 H LEU A 23 8.877 6.318 -10.364 1.00 3.15 H new ATOM 0 HA LEU A 23 7.480 6.135 -7.871 1.00 54.11 H new ATOM 0 HB2 LEU A 23 9.325 4.290 -9.420 1.00 14.34 H new ATOM 0 HB3 LEU A 23 8.582 3.831 -7.900 1.00 14.34 H new ATOM 0 HG LEU A 23 6.532 4.797 -9.668 1.00 33.12 H new ATOM 0 HD11 LEU A 23 6.708 3.094 -11.439 1.00 71.44 H new ATOM 0 HD12 LEU A 23 8.066 4.243 -11.490 1.00 71.44 H new ATOM 0 HD13 LEU A 23 8.303 2.615 -10.813 1.00 71.44 H new ATOM 0 HD21 LEU A 23 5.624 2.535 -9.295 1.00 3.52 H new ATOM 0 HD22 LEU A 23 7.177 2.034 -8.585 1.00 3.52 H new ATOM 0 HD23 LEU A 23 6.190 3.277 -7.780 1.00 3.52 H new ATOM 354 N CYS A 24 10.396 7.157 -7.657 1.00 32.14 N ATOM 355 CA CYS A 24 11.508 7.508 -6.782 1.00 42.23 C ATOM 356 C CYS A 24 11.403 8.960 -6.325 1.00 41.31 C ATOM 357 O CYS A 24 11.455 9.250 -5.129 1.00 53.45 O ATOM 358 CB CYS A 24 12.840 7.284 -7.501 1.00 71.43 C ATOM 359 SG CYS A 24 13.939 6.088 -6.675 1.00 54.30 S ATOM 0 H CYS A 24 10.331 7.722 -8.504 1.00 32.14 H new ATOM 0 HA CYS A 24 11.464 6.864 -5.903 1.00 42.23 H new ATOM 0 HB2 CYS A 24 12.640 6.937 -8.515 1.00 71.43 H new ATOM 0 HB3 CYS A 24 13.359 8.239 -7.587 1.00 71.43 H new ATOM 364 N ILE A 25 11.255 9.868 -7.284 1.00 63.45 N ATOM 365 CA ILE A 25 11.142 11.289 -6.980 1.00 75.45 C ATOM 366 C ILE A 25 9.845 11.590 -6.237 1.00 33.41 C ATOM 367 O ILE A 25 9.844 12.291 -5.225 1.00 21.04 O ATOM 368 CB ILE A 25 11.197 12.144 -8.260 1.00 1.22 C ATOM 369 CG1 ILE A 25 12.505 11.892 -9.012 1.00 24.21 C ATOM 370 CG2 ILE A 25 11.053 13.619 -7.917 1.00 51.40 C ATOM 371 CD1 ILE A 25 12.375 10.880 -10.128 1.00 70.54 C ATOM 0 H ILE A 25 11.211 9.645 -8.278 1.00 63.45 H new ATOM 0 HA ILE A 25 11.990 11.545 -6.345 1.00 75.45 H new ATOM 0 HB ILE A 25 10.367 11.858 -8.907 1.00 1.22 H new ATOM 0 HG12 ILE A 25 12.863 12.834 -9.427 1.00 24.21 H new ATOM 0 HG13 ILE A 25 13.260 11.547 -8.306 1.00 24.21 H new ATOM 0 HG21 ILE A 25 11.094 14.211 -8.831 1.00 51.40 H new ATOM 0 HG22 ILE A 25 10.098 13.785 -7.419 1.00 51.40 H new ATOM 0 HG23 ILE A 25 11.864 13.919 -7.254 1.00 51.40 H new ATOM 0 HD11 ILE A 25 13.341 10.752 -10.617 1.00 70.54 H new ATOM 0 HD12 ILE A 25 12.047 9.925 -9.717 1.00 70.54 H new ATOM 0 HD13 ILE A 25 11.644 11.233 -10.856 1.00 70.54 H new ATOM 383 N THR A 26 8.739 11.053 -6.745 1.00 24.13 N ATOM 384 CA THR A 26 7.435 11.263 -6.129 1.00 62.11 C ATOM 385 C THR A 26 7.274 10.408 -4.878 1.00 32.44 C ATOM 386 O THR A 26 6.680 10.841 -3.890 1.00 73.15 O ATOM 387 CB THR A 26 6.292 10.939 -7.110 1.00 24.44 C ATOM 388 OG1 THR A 26 5.600 12.139 -7.469 1.00 52.21 O ATOM 389 CG2 THR A 26 5.315 9.949 -6.493 1.00 63.35 C ATOM 0 H THR A 26 8.721 10.470 -7.581 1.00 24.13 H new ATOM 0 HA THR A 26 7.381 12.317 -5.855 1.00 62.11 H new ATOM 0 HB THR A 26 6.725 10.489 -8.003 1.00 24.44 H new ATOM 0 HG1 THR A 26 4.876 11.925 -8.094 1.00 52.21 H new ATOM 0 HG21 THR A 26 4.517 9.735 -7.203 1.00 63.35 H new ATOM 0 HG22 THR A 26 5.839 9.025 -6.247 1.00 63.35 H new ATOM 0 HG23 THR A 26 4.888 10.376 -5.586 1.00 63.35 H new ATOM 397 N SER A 27 7.807 9.191 -4.925 1.00 61.01 N ATOM 398 CA SER A 27 7.719 8.273 -3.795 1.00 43.32 C ATOM 399 C SER A 27 8.399 8.862 -2.563 1.00 0.21 C ATOM 400 O SER A 27 8.000 8.591 -1.430 1.00 13.31 O ATOM 401 CB SER A 27 8.359 6.930 -4.151 1.00 72.23 C ATOM 402 OG SER A 27 7.777 5.875 -3.406 1.00 30.53 O ATOM 0 H SER A 27 8.304 8.818 -5.734 1.00 61.01 H new ATOM 0 HA SER A 27 6.665 8.116 -3.567 1.00 43.32 H new ATOM 0 HB2 SER A 27 8.238 6.737 -5.217 1.00 72.23 H new ATOM 0 HB3 SER A 27 9.430 6.971 -3.954 1.00 72.23 H new ATOM 0 HG SER A 27 7.520 5.149 -4.012 1.00 30.53 H new ATOM 408 N CYS A 28 9.429 9.670 -2.792 1.00 70.23 N ATOM 409 CA CYS A 28 10.166 10.298 -1.703 1.00 3.02 C ATOM 410 C CYS A 28 9.342 11.408 -1.057 1.00 40.11 C ATOM 411 O CYS A 28 9.307 11.538 0.166 1.00 31.25 O ATOM 412 CB CYS A 28 11.492 10.865 -2.216 1.00 74.41 C ATOM 413 SG CYS A 28 12.956 10.266 -1.313 1.00 12.04 S ATOM 0 H CYS A 28 9.772 9.905 -3.723 1.00 70.23 H new ATOM 0 HA CYS A 28 10.371 9.537 -0.950 1.00 3.02 H new ATOM 0 HB2 CYS A 28 11.600 10.611 -3.270 1.00 74.41 H new ATOM 0 HB3 CYS A 28 11.459 11.953 -2.152 1.00 74.41 H new ATOM 418 N SER A 29 8.680 12.206 -1.889 1.00 0.13 N ATOM 419 CA SER A 29 7.859 13.307 -1.400 1.00 14.31 C ATOM 420 C SER A 29 6.808 12.805 -0.414 1.00 2.42 C ATOM 421 O SER A 29 6.427 13.514 0.517 1.00 33.13 O ATOM 422 CB SER A 29 7.177 14.021 -2.569 1.00 2.21 C ATOM 423 OG SER A 29 6.972 15.393 -2.279 1.00 11.11 O ATOM 0 H SER A 29 8.696 12.110 -2.904 1.00 0.13 H new ATOM 0 HA SER A 29 8.511 14.011 -0.883 1.00 14.31 H new ATOM 0 HB2 SER A 29 7.789 13.923 -3.466 1.00 2.21 H new ATOM 0 HB3 SER A 29 6.220 13.544 -2.782 1.00 2.21 H new ATOM 0 HG SER A 29 6.536 15.827 -3.042 1.00 11.11 H new ATOM 429 N MET A 30 6.345 11.578 -0.626 1.00 50.02 N ATOM 430 CA MET A 30 5.339 10.980 0.244 1.00 23.22 C ATOM 431 C MET A 30 5.942 10.608 1.595 1.00 33.32 C ATOM 432 O MET A 30 5.219 10.378 2.564 1.00 32.13 O ATOM 433 CB MET A 30 4.735 9.740 -0.417 1.00 35.33 C ATOM 434 CG MET A 30 4.478 9.908 -1.906 1.00 4.35 C ATOM 435 SD MET A 30 2.865 9.279 -2.408 1.00 41.43 S ATOM 436 CE MET A 30 2.264 10.644 -3.401 1.00 64.33 C ATOM 0 H MET A 30 6.650 10.978 -1.393 1.00 50.02 H new ATOM 0 HA MET A 30 4.551 11.715 0.407 1.00 23.22 H new ATOM 0 HB2 MET A 30 5.406 8.895 -0.266 1.00 35.33 H new ATOM 0 HB3 MET A 30 3.796 9.495 0.080 1.00 35.33 H new ATOM 0 HG2 MET A 30 4.549 10.964 -2.166 1.00 4.35 H new ATOM 0 HG3 MET A 30 5.256 9.389 -2.466 1.00 4.35 H new ATOM 0 HE1 MET A 30 1.272 10.406 -3.785 1.00 64.33 H new ATOM 0 HE2 MET A 30 2.210 11.544 -2.788 1.00 64.33 H new ATOM 0 HE3 MET A 30 2.944 10.814 -4.235 1.00 64.33 H new ATOM 446 N GLN A 31 7.268 10.550 1.651 1.00 4.10 N ATOM 447 CA GLN A 31 7.966 10.205 2.884 1.00 64.33 C ATOM 448 C GLN A 31 8.636 11.432 3.493 1.00 54.33 C ATOM 449 O GLN A 31 9.552 11.313 4.305 1.00 72.11 O ATOM 450 CB GLN A 31 9.011 9.120 2.616 1.00 30.33 C ATOM 451 CG GLN A 31 8.698 8.260 1.402 1.00 2.11 C ATOM 452 CD GLN A 31 9.196 6.836 1.551 1.00 4.12 C ATOM 453 OE1 GLN A 31 10.268 6.486 1.056 1.00 2.14 O ATOM 454 NE2 GLN A 31 8.419 6.005 2.236 1.00 1.42 N ATOM 0 H GLN A 31 7.881 10.737 0.857 1.00 4.10 H new ATOM 0 HA GLN A 31 7.231 9.826 3.594 1.00 64.33 H new ATOM 0 HB2 GLN A 31 9.984 9.591 2.476 1.00 30.33 H new ATOM 0 HB3 GLN A 31 9.091 8.479 3.494 1.00 30.33 H new ATOM 0 HG2 GLN A 31 7.621 8.249 1.238 1.00 2.11 H new ATOM 0 HG3 GLN A 31 9.151 8.708 0.518 1.00 2.11 H new ATOM 0 HE21 GLN A 31 7.538 6.337 2.629 1.00 1.42 H new ATOM 0 HE22 GLN A 31 8.703 5.034 2.369 1.00 1.42 H new ATOM 463 N ASN A 32 8.171 12.612 3.094 1.00 4.20 N ATOM 464 CA ASN A 32 8.726 13.862 3.600 1.00 1.42 C ATOM 465 C ASN A 32 10.178 14.030 3.163 1.00 23.54 C ATOM 466 O ASN A 32 11.022 14.486 3.936 1.00 52.34 O ATOM 467 CB ASN A 32 8.633 13.905 5.127 1.00 72.12 C ATOM 468 CG ASN A 32 7.328 13.330 5.642 1.00 31.55 C ATOM 469 OD1 ASN A 32 7.314 12.295 6.310 1.00 15.20 O ATOM 470 ND2 ASN A 32 6.223 13.999 5.334 1.00 4.10 N ATOM 0 H ASN A 32 7.412 12.728 2.423 1.00 4.20 H new ATOM 0 HA ASN A 32 8.143 14.683 3.184 1.00 1.42 H new ATOM 0 HB2 ASN A 32 9.466 13.348 5.555 1.00 72.12 H new ATOM 0 HB3 ASN A 32 8.731 14.936 5.466 1.00 72.12 H new ATOM 0 HD21 ASN A 32 5.316 13.660 5.653 1.00 4.10 H new ATOM 0 HD22 ASN A 32 6.282 14.852 4.778 1.00 4.10 H new ATOM 477 N CYS A 33 10.463 13.657 1.920 1.00 21.01 N ATOM 478 CA CYS A 33 11.812 13.765 1.379 1.00 45.10 C ATOM 479 C CYS A 33 11.895 14.883 0.343 1.00 23.33 C ATOM 480 O CYS A 33 10.938 15.628 0.141 1.00 12.31 O ATOM 481 CB CYS A 33 12.239 12.438 0.749 1.00 45.04 C ATOM 482 SG CYS A 33 12.465 11.084 1.947 1.00 43.44 S ATOM 0 H CYS A 33 9.777 13.277 1.268 1.00 21.01 H new ATOM 0 HA CYS A 33 12.488 14.004 2.200 1.00 45.10 H new ATOM 0 HB2 CYS A 33 11.490 12.139 0.016 1.00 45.04 H new ATOM 0 HB3 CYS A 33 13.173 12.589 0.207 1.00 45.04 H new ATOM 487 N GLY A 34 13.048 14.992 -0.311 1.00 32.03 N ATOM 488 CA GLY A 34 13.235 16.020 -1.317 1.00 51.35 C ATOM 489 C GLY A 34 13.237 15.460 -2.726 1.00 32.53 C ATOM 490 O GLY A 34 12.433 15.866 -3.566 1.00 30.23 O ATOM 0 H GLY A 34 13.855 14.387 -0.162 1.00 32.03 H new ATOM 0 HA2 GLY A 34 12.442 16.762 -1.225 1.00 51.35 H new ATOM 0 HA3 GLY A 34 14.177 16.536 -1.133 1.00 51.35 H new ATOM 494 N THR A 35 14.144 14.523 -2.987 1.00 52.42 N ATOM 495 CA THR A 35 14.249 13.908 -4.304 1.00 63.01 C ATOM 496 C THR A 35 14.655 12.443 -4.195 1.00 63.32 C ATOM 497 O THR A 35 14.837 11.919 -3.097 1.00 71.41 O ATOM 498 CB THR A 35 15.270 14.647 -5.190 1.00 1.35 C ATOM 499 OG1 THR A 35 15.129 14.231 -6.552 1.00 62.52 O ATOM 500 CG2 THR A 35 16.691 14.380 -4.716 1.00 71.34 C ATOM 0 H THR A 35 14.816 14.174 -2.304 1.00 52.42 H new ATOM 0 HA THR A 35 13.263 13.976 -4.764 1.00 63.01 H new ATOM 0 HB THR A 35 15.075 15.717 -5.116 1.00 1.35 H new ATOM 0 HG1 THR A 35 15.780 14.707 -7.108 1.00 62.52 H new ATOM 0 HG21 THR A 35 17.394 14.912 -5.357 1.00 71.34 H new ATOM 0 HG22 THR A 35 16.803 14.726 -3.688 1.00 71.34 H new ATOM 0 HG23 THR A 35 16.895 13.310 -4.763 1.00 71.34 H new ATOM 508 N GLY A 36 14.797 11.786 -5.343 1.00 31.45 N ATOM 509 CA GLY A 36 15.181 10.386 -5.353 1.00 44.34 C ATOM 510 C GLY A 36 15.522 9.889 -6.744 1.00 53.34 C ATOM 511 O GLY A 36 14.742 10.062 -7.681 1.00 13.41 O ATOM 0 H GLY A 36 14.653 12.198 -6.265 1.00 31.45 H new ATOM 0 HA2 GLY A 36 16.041 10.243 -4.699 1.00 44.34 H new ATOM 0 HA3 GLY A 36 14.367 9.786 -4.945 1.00 44.34 H new ATOM 515 N SER A 37 16.690 9.271 -6.881 1.00 4.21 N ATOM 516 CA SER A 37 17.135 8.752 -8.169 1.00 40.42 C ATOM 517 C SER A 37 17.321 7.239 -8.110 1.00 43.35 C ATOM 518 O SER A 37 17.725 6.691 -7.084 1.00 71.15 O ATOM 519 CB SER A 37 18.445 9.423 -8.588 1.00 54.04 C ATOM 520 OG SER A 37 18.381 9.871 -9.931 1.00 62.03 O ATOM 0 H SER A 37 17.346 9.117 -6.115 1.00 4.21 H new ATOM 0 HA SER A 37 16.367 8.977 -8.909 1.00 40.42 H new ATOM 0 HB2 SER A 37 18.652 10.266 -7.929 1.00 54.04 H new ATOM 0 HB3 SER A 37 19.270 8.720 -8.475 1.00 54.04 H new ATOM 0 HG SER A 37 19.229 10.298 -10.174 1.00 62.03 H new ATOM 526 N CYS A 38 17.024 6.570 -9.219 1.00 62.40 N ATOM 527 CA CYS A 38 17.157 5.120 -9.296 1.00 65.12 C ATOM 528 C CYS A 38 18.274 4.727 -10.259 1.00 25.23 C ATOM 529 O CYS A 38 18.436 5.330 -11.320 1.00 4.13 O ATOM 530 CB CYS A 38 15.838 4.489 -9.744 1.00 72.40 C ATOM 531 SG CYS A 38 15.407 4.820 -11.483 1.00 24.21 S ATOM 0 H CYS A 38 16.690 7.009 -10.077 1.00 62.40 H new ATOM 0 HA CYS A 38 17.410 4.750 -8.302 1.00 65.12 H new ATOM 0 HB2 CYS A 38 15.894 3.411 -9.594 1.00 72.40 H new ATOM 0 HB3 CYS A 38 15.036 4.859 -9.105 1.00 72.40 H new ATOM 536 N LYS A 39 19.043 3.711 -9.881 1.00 30.11 N ATOM 537 CA LYS A 39 20.144 3.235 -10.709 1.00 62.55 C ATOM 538 C LYS A 39 20.235 1.712 -10.671 1.00 2.41 C ATOM 539 O LYS A 39 19.891 1.084 -9.669 1.00 53.55 O ATOM 540 CB LYS A 39 21.465 3.847 -10.239 1.00 44.12 C ATOM 541 CG LYS A 39 21.422 5.360 -10.107 1.00 73.40 C ATOM 542 CD LYS A 39 21.504 6.040 -11.463 1.00 0.41 C ATOM 543 CE LYS A 39 21.874 7.510 -11.327 1.00 73.44 C ATOM 544 NZ LYS A 39 23.177 7.816 -11.979 1.00 23.12 N ATOM 0 H LYS A 39 18.923 3.201 -9.006 1.00 30.11 H new ATOM 0 HA LYS A 39 19.953 3.545 -11.736 1.00 62.55 H new ATOM 0 HB2 LYS A 39 21.734 3.414 -9.275 1.00 44.12 H new ATOM 0 HB3 LYS A 39 22.252 3.574 -10.942 1.00 44.12 H new ATOM 0 HG2 LYS A 39 20.501 5.656 -9.605 1.00 73.40 H new ATOM 0 HG3 LYS A 39 22.248 5.695 -9.480 1.00 73.40 H new ATOM 0 HD2 LYS A 39 22.244 5.533 -12.082 1.00 0.41 H new ATOM 0 HD3 LYS A 39 20.546 5.951 -11.975 1.00 0.41 H new ATOM 0 HE2 LYS A 39 21.092 8.124 -11.773 1.00 73.44 H new ATOM 0 HE3 LYS A 39 21.925 7.776 -10.271 1.00 73.44 H new ATOM 0 HZ1 LYS A 39 23.394 8.827 -11.865 1.00 23.12 H new ATOM 0 HZ2 LYS A 39 23.928 7.249 -11.537 1.00 23.12 H new ATOM 0 HZ3 LYS A 39 23.121 7.587 -12.992 1.00 23.12 H new ATOM 558 N LYS A 40 20.702 1.124 -11.767 1.00 5.31 N ATOM 559 CA LYS A 40 20.842 -0.324 -11.858 1.00 71.23 C ATOM 560 C LYS A 40 21.993 -0.816 -10.986 1.00 72.14 C ATOM 561 O LYS A 40 23.159 -0.542 -11.269 1.00 62.12 O ATOM 562 CB LYS A 40 21.074 -0.744 -13.312 1.00 34.24 C ATOM 563 CG LYS A 40 19.835 -1.307 -13.987 1.00 12.30 C ATOM 564 CD LYS A 40 19.444 -2.654 -13.402 1.00 52.51 C ATOM 565 CE LYS A 40 18.566 -3.444 -14.360 1.00 53.44 C ATOM 566 NZ LYS A 40 19.272 -3.751 -15.635 1.00 23.13 N ATOM 0 H LYS A 40 20.990 1.629 -12.605 1.00 5.31 H new ATOM 0 HA LYS A 40 19.918 -0.776 -11.498 1.00 71.23 H new ATOM 0 HB2 LYS A 40 21.426 0.118 -13.879 1.00 34.24 H new ATOM 0 HB3 LYS A 40 21.866 -1.492 -13.343 1.00 34.24 H new ATOM 0 HG2 LYS A 40 19.008 -0.606 -13.874 1.00 12.30 H new ATOM 0 HG3 LYS A 40 20.019 -1.413 -15.056 1.00 12.30 H new ATOM 0 HD2 LYS A 40 20.342 -3.227 -13.174 1.00 52.51 H new ATOM 0 HD3 LYS A 40 18.914 -2.503 -12.461 1.00 52.51 H new ATOM 0 HE2 LYS A 40 18.255 -4.374 -13.884 1.00 53.44 H new ATOM 0 HE3 LYS A 40 17.660 -2.877 -14.574 1.00 53.44 H new ATOM 0 HZ1 LYS A 40 18.844 -4.590 -16.075 1.00 23.13 H new ATOM 0 HZ2 LYS A 40 19.189 -2.941 -16.282 1.00 23.13 H new ATOM 0 HZ3 LYS A 40 20.276 -3.937 -15.440 1.00 23.13 H new ATOM 580 N ARG A 41 21.657 -1.545 -9.927 1.00 12.53 N ATOM 581 CA ARG A 41 22.663 -2.075 -9.014 1.00 54.31 C ATOM 582 C ARG A 41 22.911 -3.557 -9.280 1.00 51.41 C ATOM 583 O ARG A 41 22.044 -4.395 -9.034 1.00 24.43 O ATOM 584 CB ARG A 41 22.222 -1.873 -7.563 1.00 43.20 C ATOM 585 CG ARG A 41 22.053 -0.413 -7.175 1.00 51.14 C ATOM 586 CD ARG A 41 23.379 0.331 -7.214 1.00 55.22 C ATOM 587 NE ARG A 41 24.308 -0.153 -6.197 1.00 12.42 N ATOM 588 CZ ARG A 41 25.417 0.490 -5.849 1.00 40.32 C ATOM 589 NH1 ARG A 41 25.733 1.637 -6.434 1.00 42.42 N ATOM 590 NH2 ARG A 41 26.212 -0.014 -4.914 1.00 43.24 N ATOM 0 H ARG A 41 20.696 -1.782 -9.680 1.00 12.53 H new ATOM 0 HA ARG A 41 23.593 -1.532 -9.183 1.00 54.31 H new ATOM 0 HB2 ARG A 41 21.278 -2.394 -7.403 1.00 43.20 H new ATOM 0 HB3 ARG A 41 22.956 -2.333 -6.902 1.00 43.20 H new ATOM 0 HG2 ARG A 41 21.346 0.065 -7.853 1.00 51.14 H new ATOM 0 HG3 ARG A 41 21.628 -0.348 -6.174 1.00 51.14 H new ATOM 0 HD2 ARG A 41 23.830 0.217 -8.200 1.00 55.22 H new ATOM 0 HD3 ARG A 41 23.202 1.396 -7.065 1.00 55.22 H new ATOM 0 HE ARG A 41 24.094 -1.033 -5.728 1.00 12.42 H new ATOM 0 HH11 ARG A 41 25.124 2.028 -7.153 1.00 42.42 H new ATOM 0 HH12 ARG A 41 26.585 2.129 -6.165 1.00 42.42 H new ATOM 0 HH21 ARG A 41 25.972 -0.896 -4.462 1.00 43.24 H new ATOM 0 HH22 ARG A 41 27.063 0.481 -4.648 1.00 43.24 H new ATOM 604 N SER A 42 24.100 -3.871 -9.785 1.00 13.21 N ATOM 605 CA SER A 42 24.461 -5.251 -10.089 1.00 13.35 C ATOM 606 C SER A 42 23.431 -5.890 -11.014 1.00 74.54 C ATOM 607 O SER A 42 23.175 -7.092 -10.941 1.00 41.34 O ATOM 608 CB SER A 42 24.579 -6.065 -8.799 1.00 2.23 C ATOM 609 OG SER A 42 25.719 -6.906 -8.829 1.00 61.05 O ATOM 0 H SER A 42 24.829 -3.189 -9.992 1.00 13.21 H new ATOM 0 HA SER A 42 25.426 -5.245 -10.596 1.00 13.35 H new ATOM 0 HB2 SER A 42 24.643 -5.391 -7.945 1.00 2.23 H new ATOM 0 HB3 SER A 42 23.682 -6.668 -8.663 1.00 2.23 H new ATOM 0 HG SER A 42 25.773 -7.414 -7.993 1.00 61.05 H new ATOM 615 N GLY A 43 22.841 -5.077 -11.886 1.00 24.30 N ATOM 616 CA GLY A 43 21.846 -5.581 -12.814 1.00 53.50 C ATOM 617 C GLY A 43 20.465 -5.663 -12.194 1.00 53.24 C ATOM 618 O GLY A 43 19.574 -6.320 -12.733 1.00 13.13 O ATOM 0 H GLY A 43 23.035 -4.079 -11.966 1.00 24.30 H new ATOM 0 HA2 GLY A 43 21.810 -4.934 -13.690 1.00 53.50 H new ATOM 0 HA3 GLY A 43 22.145 -6.570 -13.161 1.00 53.50 H new ATOM 622 N ARG A 44 20.287 -4.996 -11.059 1.00 13.32 N ATOM 623 CA ARG A 44 19.005 -4.999 -10.364 1.00 2.22 C ATOM 624 C ARG A 44 18.445 -3.584 -10.249 1.00 45.12 C ATOM 625 O ARG A 44 19.148 -2.639 -9.888 1.00 32.40 O ATOM 626 CB ARG A 44 19.158 -5.613 -8.971 1.00 13.31 C ATOM 627 CG ARG A 44 19.550 -7.081 -8.992 1.00 72.01 C ATOM 628 CD ARG A 44 18.483 -7.933 -9.662 1.00 11.11 C ATOM 629 NE ARG A 44 18.336 -9.234 -9.015 1.00 71.24 N ATOM 630 CZ ARG A 44 17.775 -10.286 -9.601 1.00 20.41 C ATOM 631 NH1 ARG A 44 17.311 -10.191 -10.839 1.00 61.23 N ATOM 632 NH2 ARG A 44 17.678 -11.437 -8.947 1.00 72.25 N ATOM 0 H ARG A 44 21.014 -4.447 -10.601 1.00 13.32 H new ATOM 0 HA ARG A 44 18.307 -5.601 -10.945 1.00 2.22 H new ATOM 0 HB2 ARG A 44 19.911 -5.053 -8.417 1.00 13.31 H new ATOM 0 HB3 ARG A 44 18.218 -5.504 -8.430 1.00 13.31 H new ATOM 0 HG2 ARG A 44 20.496 -7.199 -9.521 1.00 72.01 H new ATOM 0 HG3 ARG A 44 19.709 -7.431 -7.972 1.00 72.01 H new ATOM 0 HD2 ARG A 44 17.529 -7.406 -9.637 1.00 11.11 H new ATOM 0 HD3 ARG A 44 18.740 -8.077 -10.711 1.00 11.11 H new ATOM 0 HE ARG A 44 18.683 -9.341 -8.062 1.00 71.24 H new ATOM 0 HH11 ARG A 44 17.384 -9.308 -11.345 1.00 61.23 H new ATOM 0 HH12 ARG A 44 16.881 -11.001 -11.286 1.00 61.23 H new ATOM 0 HH21 ARG A 44 18.034 -11.514 -7.994 1.00 72.25 H new ATOM 0 HH22 ARG A 44 17.247 -12.245 -9.397 1.00 72.25 H new ATOM 646 N PRO A 45 17.151 -3.432 -10.564 1.00 74.14 N ATOM 647 CA PRO A 45 16.468 -2.136 -10.505 1.00 31.35 C ATOM 648 C PRO A 45 16.278 -1.647 -9.073 1.00 10.40 C ATOM 649 O PRO A 45 15.254 -1.916 -8.444 1.00 23.33 O ATOM 650 CB PRO A 45 15.113 -2.419 -11.157 1.00 55.13 C ATOM 651 CG PRO A 45 14.891 -3.878 -10.954 1.00 63.14 C ATOM 652 CD PRO A 45 16.253 -4.514 -11.003 1.00 21.12 C ATOM 0 HA PRO A 45 17.039 -1.351 -11.001 1.00 31.35 H new ATOM 0 HB2 PRO A 45 14.321 -1.830 -10.695 1.00 55.13 H new ATOM 0 HB3 PRO A 45 15.123 -2.164 -12.217 1.00 55.13 H new ATOM 0 HG2 PRO A 45 14.405 -4.070 -9.997 1.00 63.14 H new ATOM 0 HG3 PRO A 45 14.242 -4.286 -11.729 1.00 63.14 H new ATOM 0 HD2 PRO A 45 16.316 -5.380 -10.345 1.00 21.12 H new ATOM 0 HD3 PRO A 45 16.500 -4.858 -12.007 1.00 21.12 H new ATOM 660 N THR A 46 17.271 -0.925 -8.563 1.00 12.44 N ATOM 661 CA THR A 46 17.213 -0.398 -7.205 1.00 2.21 C ATOM 662 C THR A 46 16.857 1.084 -7.205 1.00 14.31 C ATOM 663 O THR A 46 17.449 1.876 -7.939 1.00 21.03 O ATOM 664 CB THR A 46 18.553 -0.592 -6.470 1.00 12.13 C ATOM 665 OG1 THR A 46 18.866 -1.986 -6.383 1.00 23.42 O ATOM 666 CG2 THR A 46 18.495 0.008 -5.073 1.00 44.20 C ATOM 0 H THR A 46 18.125 -0.692 -9.070 1.00 12.44 H new ATOM 0 HA THR A 46 16.436 -0.956 -6.682 1.00 2.21 H new ATOM 0 HB THR A 46 19.331 -0.080 -7.036 1.00 12.13 H new ATOM 0 HG1 THR A 46 19.720 -2.101 -5.916 1.00 23.42 H new ATOM 0 HG21 THR A 46 19.452 -0.141 -4.573 1.00 44.20 H new ATOM 0 HG22 THR A 46 18.285 1.075 -5.144 1.00 44.20 H new ATOM 0 HG23 THR A 46 17.707 -0.480 -4.500 1.00 44.20 H new ATOM 674 N CYS A 47 15.885 1.454 -6.377 1.00 43.31 N ATOM 675 CA CYS A 47 15.449 2.842 -6.281 1.00 3.12 C ATOM 676 C CYS A 47 16.069 3.524 -5.064 1.00 72.21 C ATOM 677 O CYS A 47 15.852 3.105 -3.927 1.00 24.11 O ATOM 678 CB CYS A 47 13.923 2.915 -6.198 1.00 23.43 C ATOM 679 SG CYS A 47 13.194 4.308 -7.117 1.00 10.01 S ATOM 0 H CYS A 47 15.384 0.812 -5.763 1.00 43.31 H new ATOM 0 HA CYS A 47 15.783 3.364 -7.178 1.00 3.12 H new ATOM 0 HB2 CYS A 47 13.504 1.984 -6.579 1.00 23.43 H new ATOM 0 HB3 CYS A 47 13.630 2.992 -5.151 1.00 23.43 H new ATOM 684 N VAL A 48 16.841 4.577 -5.312 1.00 55.40 N ATOM 685 CA VAL A 48 17.491 5.319 -4.238 1.00 34.51 C ATOM 686 C VAL A 48 16.853 6.691 -4.053 1.00 30.10 C ATOM 687 O VAL A 48 16.382 7.303 -5.012 1.00 12.11 O ATOM 688 CB VAL A 48 18.996 5.497 -4.510 1.00 21.50 C ATOM 689 CG1 VAL A 48 19.736 5.825 -3.222 1.00 65.34 C ATOM 690 CG2 VAL A 48 19.571 4.248 -5.162 1.00 34.35 C ATOM 0 H VAL A 48 17.032 4.936 -6.248 1.00 55.40 H new ATOM 0 HA VAL A 48 17.361 4.736 -3.327 1.00 34.51 H new ATOM 0 HB VAL A 48 19.127 6.332 -5.199 1.00 21.50 H new ATOM 0 HG11 VAL A 48 20.798 5.947 -3.434 1.00 65.34 H new ATOM 0 HG12 VAL A 48 19.341 6.750 -2.801 1.00 65.34 H new ATOM 0 HG13 VAL A 48 19.600 5.013 -2.507 1.00 65.34 H new ATOM 0 HG21 VAL A 48 20.636 4.391 -5.347 1.00 34.35 H new ATOM 0 HG22 VAL A 48 19.430 3.394 -4.500 1.00 34.35 H new ATOM 0 HG23 VAL A 48 19.060 4.063 -6.107 1.00 34.35 H new ATOM 700 N CYS A 49 16.842 7.170 -2.814 1.00 33.25 N ATOM 701 CA CYS A 49 16.262 8.471 -2.501 1.00 62.40 C ATOM 702 C CYS A 49 17.333 9.438 -2.005 1.00 32.04 C ATOM 703 O CYS A 49 18.442 9.029 -1.659 1.00 15.24 O ATOM 704 CB CYS A 49 15.164 8.323 -1.446 1.00 61.20 C ATOM 705 SG CYS A 49 13.480 8.606 -2.081 1.00 22.31 S ATOM 0 H CYS A 49 17.228 6.676 -2.009 1.00 33.25 H new ATOM 0 HA CYS A 49 15.826 8.876 -3.414 1.00 62.40 H new ATOM 0 HB2 CYS A 49 15.217 7.321 -1.020 1.00 61.20 H new ATOM 0 HB3 CYS A 49 15.358 9.025 -0.635 1.00 61.20 H new ATOM 710 N TYR A 50 16.993 10.722 -1.972 1.00 70.34 N ATOM 711 CA TYR A 50 17.925 11.748 -1.521 1.00 30.03 C ATOM 712 C TYR A 50 17.177 12.966 -0.986 1.00 23.41 C ATOM 713 O TYR A 50 15.953 13.047 -1.081 1.00 35.34 O ATOM 714 CB TYR A 50 18.850 12.166 -2.665 1.00 22.31 C ATOM 715 CG TYR A 50 19.727 11.044 -3.175 1.00 11.32 C ATOM 716 CD1 TYR A 50 20.963 10.785 -2.596 1.00 22.22 C ATOM 717 CD2 TYR A 50 19.320 10.245 -4.236 1.00 11.12 C ATOM 718 CE1 TYR A 50 21.768 9.762 -3.059 1.00 21.13 C ATOM 719 CE2 TYR A 50 20.117 9.219 -4.704 1.00 45.12 C ATOM 720 CZ TYR A 50 21.341 8.982 -4.113 1.00 34.43 C ATOM 721 OH TYR A 50 22.139 7.961 -4.577 1.00 53.44 O ATOM 0 H TYR A 50 16.079 11.077 -2.252 1.00 70.34 H new ATOM 0 HA TYR A 50 18.525 11.328 -0.713 1.00 30.03 H new ATOM 0 HB2 TYR A 50 18.246 12.547 -3.489 1.00 22.31 H new ATOM 0 HB3 TYR A 50 19.483 12.986 -2.328 1.00 22.31 H new ATOM 0 HD1 TYR A 50 21.300 11.394 -1.770 1.00 22.22 H new ATOM 0 HD2 TYR A 50 18.364 10.429 -4.703 1.00 11.12 H new ATOM 0 HE1 TYR A 50 22.726 9.574 -2.598 1.00 21.13 H new ATOM 0 HE2 TYR A 50 19.784 8.605 -5.528 1.00 45.12 H new ATOM 0 HH TYR A 50 21.691 7.508 -5.322 1.00 53.44 H new ATOM 731 N ARG A 51 17.924 13.911 -0.424 1.00 61.43 N ATOM 732 CA ARG A 51 17.333 15.124 0.126 1.00 4.44 C ATOM 733 C ARG A 51 16.191 14.789 1.081 1.00 71.45 C ATOM 734 O ARG A 51 15.246 15.563 1.232 1.00 51.42 O ATOM 735 CB ARG A 51 16.823 16.025 -1.000 1.00 4.42 C ATOM 736 CG ARG A 51 17.902 16.433 -1.990 1.00 23.32 C ATOM 737 CD ARG A 51 17.765 17.892 -2.394 1.00 41.31 C ATOM 738 NE ARG A 51 19.062 18.555 -2.501 1.00 62.22 N ATOM 739 CZ ARG A 51 19.251 19.702 -3.144 1.00 14.14 C ATOM 740 NH1 ARG A 51 18.231 20.311 -3.733 1.00 13.13 N ATOM 741 NH2 ARG A 51 20.461 20.243 -3.197 1.00 61.13 N ATOM 0 H ARG A 51 18.939 13.859 -0.338 1.00 61.43 H new ATOM 0 HA ARG A 51 18.106 15.653 0.683 1.00 4.44 H new ATOM 0 HB2 ARG A 51 16.027 15.507 -1.536 1.00 4.42 H new ATOM 0 HB3 ARG A 51 16.383 16.922 -0.565 1.00 4.42 H new ATOM 0 HG2 ARG A 51 18.884 16.268 -1.548 1.00 23.32 H new ATOM 0 HG3 ARG A 51 17.841 15.802 -2.877 1.00 23.32 H new ATOM 0 HD2 ARG A 51 17.245 17.956 -3.350 1.00 41.31 H new ATOM 0 HD3 ARG A 51 17.150 18.415 -1.661 1.00 41.31 H new ATOM 0 HE ARG A 51 19.867 18.113 -2.058 1.00 62.22 H new ATOM 0 HH11 ARG A 51 17.299 19.899 -3.693 1.00 13.13 H new ATOM 0 HH12 ARG A 51 18.379 21.192 -4.226 1.00 13.13 H new ATOM 0 HH21 ARG A 51 21.248 19.778 -2.744 1.00 61.13 H new ATOM 0 HH22 ARG A 51 20.605 21.124 -3.691 1.00 61.13 H new ATOM 755 N CYS A 52 16.284 13.628 1.722 1.00 41.44 N ATOM 756 CA CYS A 52 15.259 13.188 2.660 1.00 0.43 C ATOM 757 C CYS A 52 15.327 13.992 3.956 1.00 71.31 C ATOM 758 O CYS A 52 16.230 14.805 4.147 1.00 3.03 O ATOM 759 CB CYS A 52 15.421 11.697 2.963 1.00 41.43 C ATOM 760 SG CYS A 52 13.846 10.803 3.157 1.00 22.33 S ATOM 0 H CYS A 52 17.059 12.975 1.608 1.00 41.44 H new ATOM 0 HA CYS A 52 14.285 13.354 2.200 1.00 0.43 H new ATOM 0 HB2 CYS A 52 15.993 11.234 2.159 1.00 41.43 H new ATOM 0 HB3 CYS A 52 16.006 11.584 3.876 1.00 41.43 H new ATOM 765 N ALA A 53 14.365 13.757 4.842 1.00 32.02 N ATOM 766 CA ALA A 53 14.316 14.456 6.120 1.00 3.32 C ATOM 767 C ALA A 53 14.690 13.526 7.269 1.00 2.34 C ATOM 768 O ALA A 53 15.200 13.969 8.298 1.00 40.13 O ATOM 769 CB ALA A 53 12.933 15.048 6.346 1.00 33.40 C ATOM 0 H ALA A 53 13.609 13.088 4.698 1.00 32.02 H new ATOM 0 HA ALA A 53 15.045 15.266 6.091 1.00 3.32 H new ATOM 0 HB1 ALA A 53 12.912 15.567 7.304 1.00 33.40 H new ATOM 0 HB2 ALA A 53 12.704 15.753 5.547 1.00 33.40 H new ATOM 0 HB3 ALA A 53 12.191 14.249 6.349 1.00 33.40 H new ATOM 775 N ASN A 54 14.433 12.235 7.088 1.00 54.25 N ATOM 776 CA ASN A 54 14.741 11.243 8.111 1.00 63.34 C ATOM 777 C ASN A 54 16.132 10.653 7.894 1.00 33.13 C ATOM 778 O ASN A 54 16.448 9.579 8.405 1.00 43.33 O ATOM 779 CB ASN A 54 13.695 10.127 8.101 1.00 74.14 C ATOM 780 CG ASN A 54 13.457 9.544 9.480 1.00 3.35 C ATOM 781 OD1 ASN A 54 12.201 9.533 9.909 1.00 31.13 O flip ATOM 782 ND2 ASN A 54 14.393 9.110 10.152 1.00 34.45 N flip ATOM 0 H ASN A 54 14.012 11.851 6.242 1.00 54.25 H new ATOM 0 HA ASN A 54 14.723 11.740 9.081 1.00 63.34 H new ATOM 0 HB2 ASN A 54 12.756 10.517 7.707 1.00 74.14 H new ATOM 0 HB3 ASN A 54 14.019 9.335 7.426 1.00 74.14 H new ATOM 0 HD21 ASN A 54 15.343 9.139 9.782 1.00 34.45 H new ATOM 0 HD22 ASN A 54 14.218 8.722 11.079 1.00 34.45 H new ATOM 789 N GLY A 55 16.959 11.364 7.134 1.00 73.03 N ATOM 790 CA GLY A 55 18.305 10.896 6.863 1.00 24.24 C ATOM 791 C GLY A 55 19.056 11.807 5.913 1.00 3.21 C ATOM 792 O GLY A 55 20.280 11.911 5.978 1.00 25.24 O ATOM 0 H GLY A 55 16.720 12.256 6.701 1.00 73.03 H new ATOM 0 HA2 GLY A 55 18.856 10.821 7.801 1.00 24.24 H new ATOM 0 HA3 GLY A 55 18.259 9.893 6.439 1.00 24.24 H new ATOM 796 N GLY A 56 18.321 12.469 5.025 1.00 13.31 N ATOM 797 CA GLY A 56 18.942 13.366 4.069 1.00 42.45 C ATOM 798 C GLY A 56 19.939 12.658 3.172 1.00 14.42 C ATOM 799 O GLY A 56 21.125 12.985 3.171 1.00 54.22 O ATOM 0 H GLY A 56 17.306 12.400 4.951 1.00 13.31 H new ATOM 0 HA2 GLY A 56 18.170 13.828 3.454 1.00 42.45 H new ATOM 0 HA3 GLY A 56 19.447 14.170 4.605 1.00 42.45 H new ATOM 803 N GLY A 57 19.456 11.683 2.408 1.00 42.23 N ATOM 804 CA GLY A 57 20.327 10.941 1.515 1.00 72.01 C ATOM 805 C GLY A 57 19.698 9.648 1.034 1.00 1.21 C ATOM 806 O GLY A 57 18.496 9.594 0.773 1.00 1.11 O ATOM 0 H GLY A 57 18.478 11.394 2.391 1.00 42.23 H new ATOM 0 HA2 GLY A 57 20.575 11.563 0.655 1.00 72.01 H new ATOM 0 HA3 GLY A 57 21.263 10.718 2.028 1.00 72.01 H new ATOM 810 N ASP A 58 20.512 8.605 0.915 1.00 52.00 N ATOM 811 CA ASP A 58 20.028 7.306 0.461 1.00 4.14 C ATOM 812 C ASP A 58 19.052 6.707 1.469 1.00 4.33 C ATOM 813 O ASP A 58 19.454 6.244 2.537 1.00 62.41 O ATOM 814 CB ASP A 58 21.202 6.350 0.239 1.00 12.54 C ATOM 815 CG ASP A 58 22.172 6.344 1.404 1.00 12.25 C ATOM 816 OD1 ASP A 58 22.226 5.326 2.127 1.00 51.45 O ATOM 817 OD2 ASP A 58 22.878 7.357 1.594 1.00 74.32 O ATOM 0 H ASP A 58 21.509 8.633 1.126 1.00 52.00 H new ATOM 0 HA ASP A 58 19.503 7.451 -0.483 1.00 4.14 H new ATOM 0 HB2 ASP A 58 20.821 5.341 0.082 1.00 12.54 H new ATOM 0 HB3 ASP A 58 21.732 6.635 -0.670 1.00 12.54 H new ATOM 822 N ILE A 59 17.770 6.722 1.123 1.00 34.33 N ATOM 823 CA ILE A 59 16.737 6.180 1.998 1.00 51.21 C ATOM 824 C ILE A 59 15.677 5.430 1.198 1.00 24.43 C ATOM 825 O ILE A 59 14.795 6.024 0.578 1.00 23.21 O ATOM 826 CB ILE A 59 16.054 7.291 2.818 1.00 60.14 C ATOM 827 CG1 ILE A 59 17.098 8.270 3.359 1.00 54.20 C ATOM 828 CG2 ILE A 59 15.245 6.688 3.956 1.00 31.30 C ATOM 829 CD1 ILE A 59 17.916 7.710 4.501 1.00 3.51 C ATOM 0 H ILE A 59 17.421 7.103 0.244 1.00 34.33 H new ATOM 0 HA ILE A 59 17.232 5.488 2.680 1.00 51.21 H new ATOM 0 HB ILE A 59 15.374 7.838 2.166 1.00 60.14 H new ATOM 0 HG12 ILE A 59 17.769 8.558 2.549 1.00 54.20 H new ATOM 0 HG13 ILE A 59 16.595 9.177 3.694 1.00 54.20 H new ATOM 0 HG21 ILE A 59 14.769 7.486 4.526 1.00 31.30 H new ATOM 0 HG22 ILE A 59 14.480 6.027 3.548 1.00 31.30 H new ATOM 0 HG23 ILE A 59 15.905 6.119 4.610 1.00 31.30 H new ATOM 0 HD11 ILE A 59 18.636 8.458 4.834 1.00 3.51 H new ATOM 0 HD12 ILE A 59 17.255 7.448 5.328 1.00 3.51 H new ATOM 0 HD13 ILE A 59 18.447 6.819 4.165 1.00 3.51 H new ATOM 841 N PRO A 60 15.763 4.091 1.213 1.00 41.12 N ATOM 842 CA PRO A 60 14.818 3.230 0.496 1.00 64.51 C ATOM 843 C PRO A 60 13.429 3.245 1.123 1.00 14.13 C ATOM 844 O PRO A 60 13.281 3.478 2.324 1.00 72.52 O ATOM 845 CB PRO A 60 15.444 1.838 0.618 1.00 45.02 C ATOM 846 CG PRO A 60 16.277 1.904 1.851 1.00 30.05 C ATOM 847 CD PRO A 60 16.789 3.316 1.931 1.00 73.33 C ATOM 0 HA PRO A 60 14.669 3.557 -0.533 1.00 64.51 H new ATOM 0 HB2 PRO A 60 14.679 1.066 0.698 1.00 45.02 H new ATOM 0 HB3 PRO A 60 16.049 1.598 -0.256 1.00 45.02 H new ATOM 0 HG2 PRO A 60 15.689 1.652 2.733 1.00 30.05 H new ATOM 0 HG3 PRO A 60 17.101 1.192 1.803 1.00 30.05 H new ATOM 0 HD2 PRO A 60 16.894 3.648 2.964 1.00 73.33 H new ATOM 0 HD3 PRO A 60 17.769 3.416 1.463 1.00 73.33 H new ATOM 855 N LEU A 61 12.412 2.996 0.305 1.00 44.23 N ATOM 856 CA LEU A 61 11.033 2.981 0.780 1.00 62.00 C ATOM 857 C LEU A 61 10.891 2.091 2.010 1.00 30.43 C ATOM 858 O LEU A 61 9.975 2.265 2.813 1.00 42.30 O ATOM 859 CB LEU A 61 10.097 2.494 -0.327 1.00 71.22 C ATOM 860 CG LEU A 61 10.089 3.322 -1.612 1.00 41.25 C ATOM 861 CD1 LEU A 61 8.928 2.913 -2.504 1.00 75.45 C ATOM 862 CD2 LEU A 61 10.018 4.807 -1.289 1.00 52.52 C ATOM 0 H LEU A 61 12.517 2.802 -0.691 1.00 44.23 H new ATOM 0 HA LEU A 61 10.759 3.999 1.057 1.00 62.00 H new ATOM 0 HB2 LEU A 61 10.369 1.469 -0.581 1.00 71.22 H new ATOM 0 HB3 LEU A 61 9.082 2.466 0.069 1.00 71.22 H new ATOM 0 HG LEU A 61 11.018 3.131 -2.150 1.00 41.25 H new ATOM 0 HD11 LEU A 61 8.939 3.513 -3.414 1.00 75.45 H new ATOM 0 HD12 LEU A 61 9.023 1.859 -2.764 1.00 75.45 H new ATOM 0 HD13 LEU A 61 7.989 3.073 -1.975 1.00 75.45 H new ATOM 0 HD21 LEU A 61 10.013 5.381 -2.216 1.00 52.52 H new ATOM 0 HD22 LEU A 61 9.106 5.014 -0.729 1.00 52.52 H new ATOM 0 HD23 LEU A 61 10.884 5.091 -0.691 1.00 52.52 H new ATOM 874 N GLY A 62 11.806 1.136 2.153 1.00 54.02 N ATOM 875 CA GLY A 62 11.765 0.234 3.289 1.00 64.11 C ATOM 876 C GLY A 62 12.217 0.899 4.574 1.00 45.13 C ATOM 877 O GLY A 62 11.690 0.612 5.648 1.00 51.41 O ATOM 0 H GLY A 62 12.574 0.971 1.503 1.00 54.02 H new ATOM 0 HA2 GLY A 62 10.749 -0.140 3.415 1.00 64.11 H new ATOM 0 HA3 GLY A 62 12.400 -0.629 3.087 1.00 64.11 H new ATOM 881 N ALA A 63 13.198 1.789 4.464 1.00 4.01 N ATOM 882 CA ALA A 63 13.721 2.497 5.626 1.00 21.22 C ATOM 883 C ALA A 63 12.799 3.642 6.032 1.00 23.21 C ATOM 884 O ALA A 63 12.788 4.063 7.189 1.00 1.15 O ATOM 885 CB ALA A 63 15.121 3.020 5.340 1.00 30.20 C ATOM 0 H ALA A 63 13.646 2.037 3.582 1.00 4.01 H new ATOM 0 HA ALA A 63 13.771 1.793 6.457 1.00 21.22 H new ATOM 0 HB1 ALA A 63 15.499 3.546 6.216 1.00 30.20 H new ATOM 0 HB2 ALA A 63 15.781 2.184 5.106 1.00 30.20 H new ATOM 0 HB3 ALA A 63 15.088 3.704 4.492 1.00 30.20 H new ATOM 891 N LEU A 64 12.028 4.142 5.073 1.00 12.03 N ATOM 892 CA LEU A 64 11.102 5.240 5.331 1.00 61.21 C ATOM 893 C LEU A 64 9.720 4.711 5.699 1.00 14.24 C ATOM 894 O LEU A 64 8.765 5.478 5.827 1.00 11.31 O ATOM 895 CB LEU A 64 11.003 6.148 4.104 1.00 1.00 C ATOM 896 CG LEU A 64 11.920 7.372 4.099 1.00 30.30 C ATOM 897 CD1 LEU A 64 12.309 7.741 2.676 1.00 3.21 C ATOM 898 CD2 LEU A 64 11.245 8.547 4.791 1.00 30.34 C ATOM 0 H LEU A 64 12.025 3.805 4.110 1.00 12.03 H new ATOM 0 HA LEU A 64 11.486 5.817 6.172 1.00 61.21 H new ATOM 0 HB2 LEU A 64 11.221 5.552 3.218 1.00 1.00 H new ATOM 0 HB3 LEU A 64 9.972 6.491 4.013 1.00 1.00 H new ATOM 0 HG LEU A 64 12.828 7.125 4.650 1.00 30.30 H new ATOM 0 HD11 LEU A 64 12.961 8.614 2.692 1.00 3.21 H new ATOM 0 HD12 LEU A 64 12.833 6.905 2.214 1.00 3.21 H new ATOM 0 HD13 LEU A 64 11.412 7.969 2.101 1.00 3.21 H new ATOM 0 HD21 LEU A 64 11.912 9.409 4.778 1.00 30.34 H new ATOM 0 HD22 LEU A 64 10.321 8.795 4.269 1.00 30.34 H new ATOM 0 HD23 LEU A 64 11.018 8.280 5.823 1.00 30.34 H new ATOM 910 N ILE A 65 9.621 3.397 5.871 1.00 54.33 N ATOM 911 CA ILE A 65 8.356 2.767 6.228 1.00 53.21 C ATOM 912 C ILE A 65 7.773 3.383 7.495 1.00 2.43 C ATOM 913 O ILE A 65 8.294 3.183 8.593 1.00 41.23 O ATOM 914 CB ILE A 65 8.522 1.250 6.438 1.00 52.54 C ATOM 915 CG1 ILE A 65 8.816 0.559 5.105 1.00 24.41 C ATOM 916 CG2 ILE A 65 7.273 0.665 7.080 1.00 23.20 C ATOM 917 CD1 ILE A 65 9.086 -0.924 5.240 1.00 2.45 C ATOM 0 H ILE A 65 10.401 2.748 5.769 1.00 54.33 H new ATOM 0 HA ILE A 65 7.673 2.938 5.396 1.00 53.21 H new ATOM 0 HB ILE A 65 9.365 1.080 7.108 1.00 52.54 H new ATOM 0 HG12 ILE A 65 7.970 0.706 4.434 1.00 24.41 H new ATOM 0 HG13 ILE A 65 9.679 1.036 4.640 1.00 24.41 H new ATOM 0 HG21 ILE A 65 7.405 -0.408 7.222 1.00 23.20 H new ATOM 0 HG22 ILE A 65 7.103 1.141 8.046 1.00 23.20 H new ATOM 0 HG23 ILE A 65 6.414 0.842 6.433 1.00 23.20 H new ATOM 0 HD11 ILE A 65 9.286 -1.348 4.256 1.00 2.45 H new ATOM 0 HD12 ILE A 65 9.951 -1.079 5.885 1.00 2.45 H new ATOM 0 HD13 ILE A 65 8.215 -1.414 5.676 1.00 2.45 H new ATOM 929 N LYS A 66 6.688 4.133 7.337 1.00 53.20 N ATOM 930 CA LYS A 66 6.030 4.777 8.468 1.00 5.20 C ATOM 931 C LYS A 66 5.078 3.812 9.166 1.00 70.52 C ATOM 932 O LYS A 66 4.395 4.181 10.121 1.00 32.41 O ATOM 933 CB LYS A 66 5.265 6.017 8.001 1.00 52.21 C ATOM 934 CG LYS A 66 6.119 7.001 7.220 1.00 12.11 C ATOM 935 CD LYS A 66 5.278 7.837 6.269 1.00 23.04 C ATOM 936 CE LYS A 66 4.913 7.057 5.016 1.00 41.03 C ATOM 937 NZ LYS A 66 5.135 7.858 3.780 1.00 61.20 N ATOM 0 H LYS A 66 6.245 4.310 6.435 1.00 53.20 H new ATOM 0 HA LYS A 66 6.799 5.079 9.179 1.00 5.20 H new ATOM 0 HB2 LYS A 66 4.427 5.703 7.379 1.00 52.21 H new ATOM 0 HB3 LYS A 66 4.845 6.523 8.870 1.00 52.21 H new ATOM 0 HG2 LYS A 66 6.646 7.657 7.913 1.00 12.11 H new ATOM 0 HG3 LYS A 66 6.877 6.458 6.655 1.00 12.11 H new ATOM 0 HD2 LYS A 66 4.369 8.161 6.775 1.00 23.04 H new ATOM 0 HD3 LYS A 66 5.827 8.737 5.992 1.00 23.04 H new ATOM 0 HE2 LYS A 66 5.508 6.145 4.970 1.00 41.03 H new ATOM 0 HE3 LYS A 66 3.868 6.753 5.069 1.00 41.03 H new ATOM 0 HZ1 LYS A 66 4.436 7.586 3.060 1.00 61.20 H new ATOM 0 HZ2 LYS A 66 5.032 8.870 3.999 1.00 61.20 H new ATOM 0 HZ3 LYS A 66 6.093 7.678 3.417 1.00 61.20 H new ATOM 951 N ARG A 67 5.039 2.574 8.683 1.00 30.24 N ATOM 952 CA ARG A 67 4.170 1.556 9.261 1.00 24.54 C ATOM 953 C ARG A 67 2.702 1.933 9.091 1.00 12.22 C ATOM 954 O ARG A 67 1.826 1.373 9.749 1.00 0.43 O ATOM 955 CB ARG A 67 4.490 1.364 10.745 1.00 3.41 C ATOM 956 CG ARG A 67 3.822 0.146 11.360 1.00 32.32 C ATOM 957 CD ARG A 67 3.964 -1.077 10.468 1.00 72.42 C ATOM 958 NE ARG A 67 5.360 -1.360 10.145 1.00 74.13 N ATOM 959 CZ ARG A 67 5.737 -2.216 9.201 1.00 12.40 C ATOM 960 NH1 ARG A 67 4.827 -2.868 8.491 1.00 32.10 N ATOM 961 NH2 ARG A 67 7.027 -2.419 8.966 1.00 73.34 N ATOM 0 H ARG A 67 5.599 2.252 7.893 1.00 30.24 H new ATOM 0 HA ARG A 67 4.350 0.619 8.733 1.00 24.54 H new ATOM 0 HB2 ARG A 67 5.570 1.276 10.867 1.00 3.41 H new ATOM 0 HB3 ARG A 67 4.179 2.254 11.293 1.00 3.41 H new ATOM 0 HG2 ARG A 67 4.265 -0.060 12.335 1.00 32.32 H new ATOM 0 HG3 ARG A 67 2.765 0.355 11.527 1.00 32.32 H new ATOM 0 HD2 ARG A 67 3.525 -1.942 10.966 1.00 72.42 H new ATOM 0 HD3 ARG A 67 3.403 -0.921 9.546 1.00 72.42 H new ATOM 0 HE ARG A 67 6.085 -0.874 10.673 1.00 74.13 H new ATOM 0 HH11 ARG A 67 3.835 -2.713 8.669 1.00 32.10 H new ATOM 0 HH12 ARG A 67 5.119 -3.524 7.767 1.00 32.10 H new ATOM 0 HH21 ARG A 67 7.729 -1.918 9.510 1.00 73.34 H new ATOM 0 HH22 ARG A 67 7.316 -3.076 8.241 1.00 73.34 H new ATOM 975 N GLY A 68 2.440 2.888 8.203 1.00 24.32 N ATOM 976 CA GLY A 68 1.077 3.324 7.963 1.00 5.40 C ATOM 977 C GLY A 68 0.402 3.834 9.221 1.00 73.43 C ATOM 978 O GLY A 68 -0.465 3.164 9.782 1.00 74.11 O ATOM 0 H GLY A 68 3.148 3.367 7.646 1.00 24.32 H new ATOM 0 HA2 GLY A 68 1.078 4.112 7.210 1.00 5.40 H new ATOM 0 HA3 GLY A 68 0.500 2.494 7.555 1.00 5.40 H new TER 982 GLY A 68