USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 426 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 24 TYR OH : rot 30:sc= 0.444 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.03 K(o=1.5,f=-5.1!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -22:sc= 0.182 USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= 1.17 (180deg=-0.0708) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 150:sc= -0.0293 USER MOD Single : A 27 SER OG : rot -85:sc= 1.22 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -5.47! K(o=-5.5!,f=-0.83) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 41:sc= 1.3 USER MOD Single : A 40 GLN : amide:sc= -1.06 K(o=-1.1,f=-1.9) USER MOD Single : A 43 ASN : amide:sc= -0.256 X(o=-0.26,f=0) USER MOD Single : A 45 ASN : amide:sc= 0.533 K(o=0.53,f=-3.4!) USER MOD Single : A 46 ASN : amide:sc= 0.108 K(o=0.11,f=-5.6!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.903 K(o=-0.9,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 2.366 -10.775 -4.644 1.00 13.44 N ATOM 59 CA PRO A 4 3.025 -9.809 -5.510 1.00 15.30 C ATOM 60 C PRO A 4 4.211 -9.241 -4.713 1.00 60.43 C ATOM 61 O PRO A 4 4.198 -9.258 -3.475 1.00 0.23 O ATOM 62 CB PRO A 4 1.964 -8.748 -5.794 1.00 2.54 C ATOM 63 CG PRO A 4 0.696 -9.262 -5.180 1.00 22.43 C ATOM 64 CD PRO A 4 1.086 -10.284 -4.148 1.00 22.40 C ATOM 0 HA PRO A 4 3.406 -10.214 -6.448 1.00 15.30 H new ATOM 0 HB2 PRO A 4 2.246 -7.788 -5.362 1.00 2.54 H new ATOM 0 HB3 PRO A 4 1.844 -8.592 -6.866 1.00 2.54 H new ATOM 0 HG2 PRO A 4 0.132 -8.449 -4.723 1.00 22.43 H new ATOM 0 HG3 PRO A 4 0.053 -9.707 -5.939 1.00 22.43 H new ATOM 0 HD2 PRO A 4 1.180 -9.841 -3.156 1.00 22.40 H new ATOM 0 HD3 PRO A 4 0.349 -11.083 -4.072 1.00 22.40 H new ATOM 72 N SER A 5 5.205 -8.693 -5.368 1.00 14.10 N ATOM 73 CA SER A 5 6.431 -8.320 -4.695 1.00 31.25 C ATOM 74 C SER A 5 6.329 -6.851 -4.283 1.00 24.11 C ATOM 75 O SER A 5 7.217 -6.275 -3.673 1.00 63.33 O ATOM 76 CB SER A 5 7.614 -8.560 -5.606 1.00 1.55 C ATOM 77 OG SER A 5 7.653 -9.927 -5.999 1.00 44.52 O ATOM 0 H SER A 5 5.192 -8.494 -6.368 1.00 14.10 H new ATOM 0 HA SER A 5 6.578 -8.929 -3.803 1.00 31.25 H new ATOM 0 HB2 SER A 5 7.542 -7.921 -6.486 1.00 1.55 H new ATOM 0 HB3 SER A 5 8.538 -8.293 -5.094 1.00 1.55 H new ATOM 0 HG SER A 5 8.420 -10.076 -6.590 1.00 44.52 H new ATOM 83 N LEU A 6 5.149 -6.314 -4.563 1.00 44.42 N ATOM 84 CA LEU A 6 4.884 -4.901 -4.339 1.00 14.42 C ATOM 85 C LEU A 6 4.522 -4.669 -2.901 1.00 50.22 C ATOM 86 O LEU A 6 4.473 -3.555 -2.421 1.00 74.03 O ATOM 87 CB LEU A 6 3.746 -4.433 -5.231 1.00 61.41 C ATOM 88 CG LEU A 6 3.900 -4.739 -6.709 1.00 21.51 C ATOM 89 CD1 LEU A 6 2.746 -4.156 -7.487 1.00 63.45 C ATOM 90 CD2 LEU A 6 5.232 -4.232 -7.231 1.00 0.20 C ATOM 0 H LEU A 6 4.361 -6.836 -4.946 1.00 44.42 H new ATOM 0 HA LEU A 6 5.783 -4.335 -4.581 1.00 14.42 H new ATOM 0 HB2 LEU A 6 2.821 -4.890 -4.879 1.00 61.41 H new ATOM 0 HB3 LEU A 6 3.635 -3.355 -5.112 1.00 61.41 H new ATOM 0 HG LEU A 6 3.887 -5.821 -6.843 1.00 21.51 H new ATOM 0 HD11 LEU A 6 2.869 -4.383 -8.546 1.00 63.45 H new ATOM 0 HD12 LEU A 6 1.811 -4.588 -7.130 1.00 63.45 H new ATOM 0 HD13 LEU A 6 2.723 -3.075 -7.348 1.00 63.45 H new ATOM 0 HD21 LEU A 6 5.319 -4.463 -8.293 1.00 0.20 H new ATOM 0 HD22 LEU A 6 5.292 -3.153 -7.089 1.00 0.20 H new ATOM 0 HD23 LEU A 6 6.044 -4.715 -6.687 1.00 0.20 H new ATOM 102 N CYS A 7 4.286 -5.749 -2.227 1.00 61.32 N ATOM 103 CA CYS A 7 3.915 -5.761 -0.851 1.00 24.53 C ATOM 104 C CYS A 7 5.179 -5.709 -0.001 1.00 24.40 C ATOM 105 O CYS A 7 5.147 -5.435 1.188 1.00 71.45 O ATOM 106 CB CYS A 7 3.196 -7.081 -0.618 1.00 3.43 C ATOM 107 SG CYS A 7 1.949 -7.424 -1.907 1.00 65.14 S ATOM 0 H CYS A 7 4.349 -6.681 -2.637 1.00 61.32 H new ATOM 0 HA CYS A 7 3.281 -4.913 -0.590 1.00 24.53 H new ATOM 0 HB2 CYS A 7 3.925 -7.891 -0.596 1.00 3.43 H new ATOM 0 HB3 CYS A 7 2.711 -7.061 0.358 1.00 3.43 H new ATOM 112 N ASP A 8 6.297 -6.006 -0.659 1.00 11.44 N ATOM 113 CA ASP A 8 7.621 -6.002 -0.046 1.00 15.02 C ATOM 114 C ASP A 8 8.284 -4.642 -0.330 1.00 5.40 C ATOM 115 O ASP A 8 9.416 -4.370 0.086 1.00 24.24 O ATOM 116 CB ASP A 8 8.445 -7.146 -0.669 1.00 41.12 C ATOM 117 CG ASP A 8 9.777 -7.390 0.004 1.00 65.24 C ATOM 118 OD1 ASP A 8 9.804 -8.028 1.080 1.00 70.30 O ATOM 119 OD2 ASP A 8 10.829 -7.021 -0.562 1.00 23.42 O ATOM 0 H ASP A 8 6.308 -6.260 -1.647 1.00 11.44 H new ATOM 0 HA ASP A 8 7.559 -6.150 1.032 1.00 15.02 H new ATOM 0 HB2 ASP A 8 7.858 -8.064 -0.631 1.00 41.12 H new ATOM 0 HB3 ASP A 8 8.618 -6.922 -1.722 1.00 41.12 H new ATOM 124 N LEU A 9 7.557 -3.796 -1.030 1.00 52.54 N ATOM 125 CA LEU A 9 8.016 -2.486 -1.464 1.00 13.43 C ATOM 126 C LEU A 9 7.644 -1.468 -0.364 1.00 62.33 C ATOM 127 O LEU A 9 6.495 -1.436 0.082 1.00 61.15 O ATOM 128 CB LEU A 9 7.303 -2.167 -2.818 1.00 50.12 C ATOM 129 CG LEU A 9 7.853 -1.039 -3.732 1.00 62.03 C ATOM 130 CD1 LEU A 9 7.714 0.342 -3.131 1.00 2.02 C ATOM 131 CD2 LEU A 9 9.294 -1.319 -4.111 1.00 74.33 C ATOM 0 H LEU A 9 6.602 -4.004 -1.323 1.00 52.54 H new ATOM 0 HA LEU A 9 9.094 -2.446 -1.618 1.00 13.43 H new ATOM 0 HB2 LEU A 9 7.293 -3.085 -3.405 1.00 50.12 H new ATOM 0 HB3 LEU A 9 6.265 -1.924 -2.590 1.00 50.12 H new ATOM 0 HG LEU A 9 7.237 -1.041 -4.631 1.00 62.03 H new ATOM 0 HD11 LEU A 9 8.118 1.082 -3.822 1.00 2.02 H new ATOM 0 HD12 LEU A 9 6.661 0.554 -2.947 1.00 2.02 H new ATOM 0 HD13 LEU A 9 8.263 0.386 -2.190 1.00 2.02 H new ATOM 0 HD21 LEU A 9 9.664 -0.519 -4.752 1.00 74.33 H new ATOM 0 HD22 LEU A 9 9.904 -1.373 -3.209 1.00 74.33 H new ATOM 0 HD23 LEU A 9 9.352 -2.267 -4.645 1.00 74.33 H new ATOM 143 N PRO A 10 8.631 -0.663 0.104 1.00 22.35 N ATOM 144 CA PRO A 10 8.435 0.354 1.167 1.00 22.45 C ATOM 145 C PRO A 10 7.365 1.406 0.823 1.00 62.34 C ATOM 146 O PRO A 10 7.050 1.668 -0.342 1.00 63.40 O ATOM 147 CB PRO A 10 9.815 1.023 1.274 1.00 75.22 C ATOM 148 CG PRO A 10 10.520 0.669 0.012 1.00 32.03 C ATOM 149 CD PRO A 10 10.026 -0.688 -0.356 1.00 11.32 C ATOM 0 HA PRO A 10 8.080 -0.105 2.090 1.00 22.45 H new ATOM 0 HB2 PRO A 10 9.721 2.104 1.383 1.00 75.22 H new ATOM 0 HB3 PRO A 10 10.361 0.661 2.145 1.00 75.22 H new ATOM 0 HG2 PRO A 10 10.303 1.392 -0.774 1.00 32.03 H new ATOM 0 HG3 PRO A 10 11.601 0.668 0.154 1.00 32.03 H new ATOM 0 HD2 PRO A 10 10.095 -0.866 -1.429 1.00 11.32 H new ATOM 0 HD3 PRO A 10 10.600 -1.474 0.135 1.00 11.32 H new ATOM 157 N ALA A 11 6.865 2.032 1.870 1.00 15.23 N ATOM 158 CA ALA A 11 5.944 3.124 1.759 1.00 11.04 C ATOM 159 C ALA A 11 6.762 4.338 1.404 1.00 63.13 C ATOM 160 O ALA A 11 7.632 4.763 2.185 1.00 4.14 O ATOM 161 CB ALA A 11 5.279 3.353 3.106 1.00 62.23 C ATOM 0 H ALA A 11 7.096 1.786 2.832 1.00 15.23 H new ATOM 0 HA ALA A 11 5.176 2.924 1.012 1.00 11.04 H new ATOM 0 HB1 ALA A 11 4.577 4.183 3.029 1.00 62.23 H new ATOM 0 HB2 ALA A 11 4.744 2.452 3.406 1.00 62.23 H new ATOM 0 HB3 ALA A 11 6.039 3.589 3.851 1.00 62.23 H new ATOM 167 N ASP A 12 6.534 4.880 0.250 1.00 44.33 N ATOM 168 CA ASP A 12 7.307 6.048 -0.125 1.00 73.12 C ATOM 169 C ASP A 12 6.371 7.209 -0.128 1.00 52.44 C ATOM 170 O ASP A 12 5.222 7.060 -0.526 1.00 23.41 O ATOM 171 CB ASP A 12 7.996 5.924 -1.470 1.00 11.41 C ATOM 172 CG ASP A 12 9.124 6.944 -1.629 1.00 50.14 C ATOM 173 OD1 ASP A 12 8.879 8.166 -1.641 1.00 1.42 O ATOM 174 OD2 ASP A 12 10.278 6.520 -1.745 1.00 11.00 O ATOM 0 H ASP A 12 5.849 4.558 -0.434 1.00 44.33 H new ATOM 0 HA ASP A 12 8.115 6.172 0.596 1.00 73.12 H new ATOM 0 HB2 ASP A 12 8.399 4.917 -1.580 1.00 11.41 H new ATOM 0 HB3 ASP A 12 7.265 6.064 -2.267 1.00 11.41 H new ATOM 179 N SER A 13 6.825 8.333 0.299 1.00 51.23 N ATOM 180 CA SER A 13 5.958 9.445 0.496 1.00 54.10 C ATOM 181 C SER A 13 5.994 10.369 -0.711 1.00 12.53 C ATOM 182 O SER A 13 5.024 11.092 -0.992 1.00 61.22 O ATOM 183 CB SER A 13 6.410 10.198 1.747 1.00 31.31 C ATOM 184 OG SER A 13 6.641 9.284 2.833 1.00 31.23 O ATOM 0 H SER A 13 7.804 8.510 0.522 1.00 51.23 H new ATOM 0 HA SER A 13 4.934 9.093 0.621 1.00 54.10 H new ATOM 0 HB2 SER A 13 7.322 10.755 1.533 1.00 31.31 H new ATOM 0 HB3 SER A 13 5.652 10.927 2.033 1.00 31.31 H new ATOM 0 HG SER A 13 6.931 9.783 3.625 1.00 31.23 H new ATOM 190 N GLY A 14 7.083 10.268 -1.476 1.00 4.11 N ATOM 191 CA GLY A 14 7.351 11.226 -2.526 1.00 61.05 C ATOM 192 C GLY A 14 7.792 12.526 -1.920 1.00 72.34 C ATOM 193 O GLY A 14 7.829 12.635 -0.691 1.00 41.20 O ATOM 0 H GLY A 14 7.784 9.533 -1.381 1.00 4.11 H new ATOM 0 HA2 GLY A 14 8.124 10.843 -3.193 1.00 61.05 H new ATOM 0 HA3 GLY A 14 6.456 11.379 -3.129 1.00 61.05 H new ATOM 197 N SER A 15 8.249 13.497 -2.679 1.00 73.32 N ATOM 198 CA SER A 15 8.487 14.803 -2.090 1.00 45.24 C ATOM 199 C SER A 15 7.669 15.951 -2.733 1.00 12.45 C ATOM 200 O SER A 15 8.139 17.088 -2.841 1.00 31.50 O ATOM 201 CB SER A 15 9.940 15.102 -1.818 1.00 62.42 C ATOM 202 OG SER A 15 10.525 14.043 -1.072 1.00 0.42 O ATOM 0 H SER A 15 8.459 13.417 -3.674 1.00 73.32 H new ATOM 0 HA SER A 15 8.062 14.740 -1.088 1.00 45.24 H new ATOM 0 HB2 SER A 15 10.475 15.233 -2.759 1.00 62.42 H new ATOM 0 HB3 SER A 15 10.030 16.038 -1.267 1.00 62.42 H new ATOM 0 HG SER A 15 11.469 14.245 -0.902 1.00 0.42 H new ATOM 208 N GLY A 16 6.461 15.625 -3.188 1.00 54.15 N ATOM 209 CA GLY A 16 5.607 16.572 -3.893 1.00 74.43 C ATOM 210 C GLY A 16 5.052 17.694 -3.011 1.00 72.04 C ATOM 211 O GLY A 16 5.418 17.818 -1.841 1.00 40.53 O ATOM 0 H GLY A 16 6.049 14.698 -3.078 1.00 54.15 H new ATOM 0 HA2 GLY A 16 6.174 17.015 -4.712 1.00 74.43 H new ATOM 0 HA3 GLY A 16 4.773 16.030 -4.339 1.00 74.43 H new ATOM 215 N THR A 17 4.176 18.495 -3.557 1.00 35.10 N ATOM 216 CA THR A 17 3.652 19.639 -2.843 1.00 44.35 C ATOM 217 C THR A 17 2.238 19.423 -2.217 1.00 44.52 C ATOM 218 O THR A 17 1.810 20.197 -1.357 1.00 61.21 O ATOM 219 CB THR A 17 3.674 20.929 -3.739 1.00 23.11 C ATOM 220 OG1 THR A 17 3.314 22.095 -2.972 1.00 31.31 O ATOM 221 CG2 THR A 17 2.719 20.794 -4.926 1.00 10.42 C ATOM 0 H THR A 17 3.805 18.379 -4.500 1.00 35.10 H new ATOM 0 HA THR A 17 4.327 19.776 -1.998 1.00 44.35 H new ATOM 0 HB THR A 17 4.691 21.044 -4.113 1.00 23.11 H new ATOM 0 HG1 THR A 17 2.807 21.821 -2.179 1.00 31.31 H new ATOM 0 HG21 THR A 17 2.756 21.702 -5.528 1.00 10.42 H new ATOM 0 HG22 THR A 17 3.016 19.941 -5.537 1.00 10.42 H new ATOM 0 HG23 THR A 17 1.703 20.642 -4.560 1.00 10.42 H new ATOM 229 N LYS A 18 1.537 18.359 -2.576 1.00 65.21 N ATOM 230 CA LYS A 18 0.152 18.118 -2.155 1.00 33.01 C ATOM 231 C LYS A 18 0.191 17.137 -0.984 1.00 54.41 C ATOM 232 O LYS A 18 1.202 16.549 -0.723 1.00 65.02 O ATOM 233 CB LYS A 18 -0.588 17.425 -3.322 1.00 63.22 C ATOM 234 CG LYS A 18 -2.083 17.205 -3.106 1.00 64.00 C ATOM 235 CD LYS A 18 -2.621 16.146 -4.043 1.00 30.15 C ATOM 236 CE LYS A 18 -4.124 15.982 -3.909 1.00 1.13 C ATOM 237 NZ LYS A 18 -4.614 14.833 -4.688 1.00 31.22 N ATOM 0 H LYS A 18 1.913 17.625 -3.176 1.00 65.21 H new ATOM 0 HA LYS A 18 -0.342 19.050 -1.878 1.00 33.01 H new ATOM 0 HB2 LYS A 18 -0.452 18.023 -4.223 1.00 63.22 H new ATOM 0 HB3 LYS A 18 -0.118 16.459 -3.506 1.00 63.22 H new ATOM 0 HG2 LYS A 18 -2.264 16.907 -2.073 1.00 64.00 H new ATOM 0 HG3 LYS A 18 -2.618 18.141 -3.266 1.00 64.00 H new ATOM 0 HD2 LYS A 18 -2.375 16.412 -5.071 1.00 30.15 H new ATOM 0 HD3 LYS A 18 -2.132 15.194 -3.834 1.00 30.15 H new ATOM 0 HE2 LYS A 18 -4.384 15.848 -2.859 1.00 1.13 H new ATOM 0 HE3 LYS A 18 -4.622 16.891 -4.247 1.00 1.13 H new ATOM 0 HZ1 LYS A 18 -5.600 15.002 -4.973 1.00 31.22 H new ATOM 0 HZ2 LYS A 18 -4.024 14.711 -5.536 1.00 31.22 H new ATOM 0 HZ3 LYS A 18 -4.565 13.973 -4.106 1.00 31.22 H new ATOM 251 N ALA A 19 -0.895 16.997 -0.279 1.00 70.32 N ATOM 252 CA ALA A 19 -1.013 16.009 0.771 1.00 71.31 C ATOM 253 C ALA A 19 -2.130 15.060 0.404 1.00 71.34 C ATOM 254 O ALA A 19 -3.247 15.493 0.095 1.00 33.51 O ATOM 255 CB ALA A 19 -1.281 16.668 2.112 1.00 32.10 C ATOM 0 H ALA A 19 -1.732 17.565 -0.412 1.00 70.32 H new ATOM 0 HA ALA A 19 -0.076 15.460 0.867 1.00 71.31 H new ATOM 0 HB1 ALA A 19 -1.365 15.902 2.883 1.00 32.10 H new ATOM 0 HB2 ALA A 19 -0.460 17.341 2.357 1.00 32.10 H new ATOM 0 HB3 ALA A 19 -2.211 17.234 2.060 1.00 32.10 H new ATOM 261 N GLU A 20 -1.826 13.784 0.373 1.00 23.11 N ATOM 262 CA GLU A 20 -2.783 12.784 -0.009 1.00 12.52 C ATOM 263 C GLU A 20 -2.580 11.515 0.843 1.00 53.50 C ATOM 264 O GLU A 20 -1.461 11.055 1.078 1.00 1.44 O ATOM 265 CB GLU A 20 -2.565 12.454 -1.497 1.00 33.02 C ATOM 266 CG GLU A 20 -3.539 11.468 -2.107 1.00 12.20 C ATOM 267 CD GLU A 20 -4.925 12.027 -2.246 1.00 1.13 C ATOM 268 OE1 GLU A 20 -5.179 12.738 -3.229 1.00 72.04 O ATOM 269 OE2 GLU A 20 -5.779 11.765 -1.385 1.00 53.31 O ATOM 0 H GLU A 20 -0.906 13.414 0.613 1.00 23.11 H new ATOM 0 HA GLU A 20 -3.797 13.152 0.150 1.00 12.52 H new ATOM 0 HB2 GLU A 20 -2.614 13.383 -2.066 1.00 33.02 H new ATOM 0 HB3 GLU A 20 -1.556 12.060 -1.617 1.00 33.02 H new ATOM 0 HG2 GLU A 20 -3.175 11.165 -3.089 1.00 12.20 H new ATOM 0 HG3 GLU A 20 -3.575 10.571 -1.489 1.00 12.20 H new ATOM 276 N LYS A 21 -3.656 11.031 1.351 1.00 0.31 N ATOM 277 CA LYS A 21 -3.662 9.920 2.286 1.00 44.13 C ATOM 278 C LYS A 21 -3.790 8.608 1.553 1.00 65.03 C ATOM 279 O LYS A 21 -4.830 8.323 0.954 1.00 23.33 O ATOM 280 CB LYS A 21 -4.838 10.112 3.251 1.00 63.03 C ATOM 281 CG LYS A 21 -5.058 9.008 4.271 1.00 73.02 C ATOM 282 CD LYS A 21 -6.282 9.322 5.112 1.00 61.03 C ATOM 283 CE LYS A 21 -6.586 8.237 6.126 1.00 32.54 C ATOM 284 NZ LYS A 21 -7.807 8.555 6.889 1.00 41.14 N ATOM 0 H LYS A 21 -4.586 11.391 1.136 1.00 0.31 H new ATOM 0 HA LYS A 21 -2.724 9.897 2.840 1.00 44.13 H new ATOM 0 HB2 LYS A 21 -4.691 11.049 3.788 1.00 63.03 H new ATOM 0 HB3 LYS A 21 -5.749 10.221 2.663 1.00 63.03 H new ATOM 0 HG2 LYS A 21 -5.189 8.052 3.764 1.00 73.02 H new ATOM 0 HG3 LYS A 21 -4.181 8.911 4.911 1.00 73.02 H new ATOM 0 HD2 LYS A 21 -6.128 10.268 5.632 1.00 61.03 H new ATOM 0 HD3 LYS A 21 -7.144 9.455 4.458 1.00 61.03 H new ATOM 0 HE2 LYS A 21 -6.710 7.282 5.616 1.00 32.54 H new ATOM 0 HE3 LYS A 21 -5.744 8.127 6.809 1.00 32.54 H new ATOM 0 HZ1 LYS A 21 -7.994 7.797 7.577 1.00 41.14 H new ATOM 0 HZ2 LYS A 21 -7.677 9.455 7.393 1.00 41.14 H new ATOM 0 HZ3 LYS A 21 -8.613 8.637 6.236 1.00 41.14 H new ATOM 298 N ARG A 22 -2.757 7.807 1.527 1.00 62.50 N ATOM 299 CA ARG A 22 -2.830 6.557 0.842 1.00 13.24 C ATOM 300 C ARG A 22 -2.570 5.356 1.725 1.00 1.34 C ATOM 301 O ARG A 22 -2.336 5.563 2.925 1.00 34.12 O ATOM 302 CB ARG A 22 -1.793 6.525 -0.284 1.00 44.31 C ATOM 303 CG ARG A 22 -2.030 7.464 -1.446 1.00 12.31 C ATOM 304 CD ARG A 22 -3.353 7.185 -2.123 1.00 32.12 C ATOM 305 NE ARG A 22 -3.359 7.677 -3.500 1.00 15.33 N ATOM 306 CZ ARG A 22 -4.332 8.390 -4.081 1.00 15.45 C ATOM 307 NH1 ARG A 22 -5.296 8.936 -3.350 1.00 73.23 N ATOM 308 NH2 ARG A 22 -4.299 8.610 -5.378 1.00 43.12 N ATOM 0 H ARG A 22 -1.861 8.003 1.973 1.00 62.50 H new ATOM 0 HA ARG A 22 -3.852 6.488 0.470 1.00 13.24 H new ATOM 0 HB2 ARG A 22 -0.817 6.752 0.145 1.00 44.31 H new ATOM 0 HB3 ARG A 22 -1.742 5.508 -0.672 1.00 44.31 H new ATOM 0 HG2 ARG A 22 -2.012 8.495 -1.092 1.00 12.31 H new ATOM 0 HG3 ARG A 22 -1.221 7.361 -2.169 1.00 12.31 H new ATOM 0 HD2 ARG A 22 -3.548 6.113 -2.117 1.00 32.12 H new ATOM 0 HD3 ARG A 22 -4.158 7.659 -1.562 1.00 32.12 H new ATOM 0 HE ARG A 22 -2.544 7.456 -4.072 1.00 15.33 H new ATOM 0 HH11 ARG A 22 -5.299 8.814 -2.337 1.00 73.23 H new ATOM 0 HH12 ARG A 22 -6.033 9.478 -3.801 1.00 73.23 H new ATOM 0 HH21 ARG A 22 -3.533 8.238 -5.939 1.00 43.12 H new ATOM 0 HH22 ARG A 22 -5.039 9.153 -5.822 1.00 43.12 H new ATOM 322 N ILE A 23 -2.561 4.162 1.270 1.00 1.23 N ATOM 323 CA ILE A 23 -2.424 3.062 2.169 1.00 43.01 C ATOM 324 C ILE A 23 -1.473 2.015 1.542 1.00 62.34 C ATOM 325 O ILE A 23 -1.481 1.831 0.335 1.00 34.32 O ATOM 326 CB ILE A 23 -3.896 2.555 2.546 1.00 33.32 C ATOM 327 CG1 ILE A 23 -3.951 1.469 3.616 1.00 53.34 C ATOM 328 CG2 ILE A 23 -4.704 2.137 1.327 1.00 32.12 C ATOM 329 CD1 ILE A 23 -3.434 0.156 3.184 1.00 12.42 C ATOM 0 H ILE A 23 -2.646 3.912 0.285 1.00 1.23 H new ATOM 0 HA ILE A 23 -1.951 3.325 3.115 1.00 43.01 H new ATOM 0 HB ILE A 23 -4.359 3.437 2.988 1.00 33.32 H new ATOM 0 HG12 ILE A 23 -3.381 1.802 4.483 1.00 53.34 H new ATOM 0 HG13 ILE A 23 -4.985 1.349 3.941 1.00 53.34 H new ATOM 0 HG21 ILE A 23 -5.692 1.803 1.643 1.00 32.12 H new ATOM 0 HG22 ILE A 23 -4.807 2.985 0.650 1.00 32.12 H new ATOM 0 HG23 ILE A 23 -4.193 1.323 0.813 1.00 32.12 H new ATOM 0 HD11 ILE A 23 -3.512 -0.554 4.007 1.00 12.42 H new ATOM 0 HD12 ILE A 23 -4.018 -0.204 2.337 1.00 12.42 H new ATOM 0 HD13 ILE A 23 -2.390 0.256 2.888 1.00 12.42 H new ATOM 341 N TYR A 24 -0.598 1.428 2.353 1.00 71.25 N ATOM 342 CA TYR A 24 0.386 0.467 1.851 1.00 22.14 C ATOM 343 C TYR A 24 0.319 -0.827 2.677 1.00 72.13 C ATOM 344 O TYR A 24 -0.279 -0.870 3.760 1.00 31.41 O ATOM 345 CB TYR A 24 1.826 1.030 1.983 1.00 42.23 C ATOM 346 CG TYR A 24 2.346 1.204 3.415 1.00 1.01 C ATOM 347 CD1 TYR A 24 1.887 2.204 4.258 1.00 71.24 C ATOM 348 CD2 TYR A 24 3.304 0.335 3.908 1.00 25.12 C ATOM 349 CE1 TYR A 24 2.369 2.330 5.546 1.00 13.03 C ATOM 350 CE2 TYR A 24 3.786 0.454 5.188 1.00 41.52 C ATOM 351 CZ TYR A 24 3.318 1.448 6.003 1.00 54.33 C ATOM 352 OH TYR A 24 3.814 1.565 7.283 1.00 14.15 O ATOM 0 H TYR A 24 -0.548 1.598 3.357 1.00 71.25 H new ATOM 0 HA TYR A 24 0.156 0.275 0.803 1.00 22.14 H new ATOM 0 HB2 TYR A 24 2.506 0.367 1.448 1.00 42.23 H new ATOM 0 HB3 TYR A 24 1.865 1.997 1.482 1.00 42.23 H new ATOM 0 HD1 TYR A 24 1.139 2.897 3.901 1.00 71.24 H new ATOM 0 HD2 TYR A 24 3.680 -0.453 3.272 1.00 25.12 H new ATOM 0 HE1 TYR A 24 2.003 3.116 6.189 1.00 13.03 H new ATOM 0 HE2 TYR A 24 4.533 -0.236 5.551 1.00 41.52 H new ATOM 0 HH TYR A 24 3.126 1.949 7.866 1.00 14.15 H new ATOM 362 N TYR A 25 0.946 -1.855 2.170 1.00 10.53 N ATOM 363 CA TYR A 25 1.043 -3.065 2.928 1.00 25.31 C ATOM 364 C TYR A 25 2.339 -3.079 3.728 1.00 13.02 C ATOM 365 O TYR A 25 3.411 -3.221 3.140 1.00 23.41 O ATOM 366 CB TYR A 25 1.103 -4.239 1.926 1.00 52.13 C ATOM 367 CG TYR A 25 1.050 -5.605 2.593 1.00 70.13 C ATOM 368 CD1 TYR A 25 -0.157 -6.106 3.066 1.00 72.41 C ATOM 369 CD2 TYR A 25 2.188 -6.389 2.744 1.00 75.12 C ATOM 370 CE1 TYR A 25 -0.231 -7.344 3.665 1.00 73.12 C ATOM 371 CE2 TYR A 25 2.121 -7.634 3.341 1.00 31.41 C ATOM 372 CZ TYR A 25 0.905 -8.106 3.799 1.00 2.32 C ATOM 373 OH TYR A 25 0.826 -9.343 4.386 1.00 74.23 O ATOM 0 H TYR A 25 1.389 -1.877 1.251 1.00 10.53 H new ATOM 0 HA TYR A 25 0.192 -3.144 3.604 1.00 25.31 H new ATOM 0 HB2 TYR A 25 0.272 -4.152 1.226 1.00 52.13 H new ATOM 0 HB3 TYR A 25 2.021 -4.163 1.343 1.00 52.13 H new ATOM 0 HD1 TYR A 25 -1.054 -5.513 2.962 1.00 72.41 H new ATOM 0 HD2 TYR A 25 3.139 -6.020 2.389 1.00 75.12 H new ATOM 0 HE1 TYR A 25 -1.178 -7.715 4.028 1.00 73.12 H new ATOM 0 HE2 TYR A 25 3.013 -8.234 3.449 1.00 31.41 H new ATOM 0 HH TYR A 25 1.514 -9.929 4.007 1.00 74.23 H new ATOM 383 N ASN A 26 2.268 -2.879 5.029 1.00 3.02 N ATOM 384 CA ASN A 26 3.484 -2.922 5.855 1.00 72.44 C ATOM 385 C ASN A 26 4.000 -4.351 5.879 1.00 53.23 C ATOM 386 O ASN A 26 3.288 -5.280 6.286 1.00 63.31 O ATOM 387 CB ASN A 26 3.223 -2.460 7.280 1.00 3.32 C ATOM 388 CG ASN A 26 4.512 -2.278 8.063 1.00 64.34 C ATOM 389 OD1 ASN A 26 5.064 -3.234 8.617 1.00 5.51 O ATOM 390 ND2 ASN A 26 4.975 -1.059 8.148 1.00 22.03 N ATOM 0 H ASN A 26 1.406 -2.688 5.540 1.00 3.02 H new ATOM 0 HA ASN A 26 4.218 -2.245 5.419 1.00 72.44 H new ATOM 0 HB2 ASN A 26 2.674 -1.519 7.261 1.00 3.32 H new ATOM 0 HB3 ASN A 26 2.590 -3.188 7.787 1.00 3.32 H new ATOM 0 HD21 ASN A 26 5.821 -0.871 8.686 1.00 22.03 H new ATOM 0 HD22 ASN A 26 4.491 -0.295 7.676 1.00 22.03 H new ATOM 397 N SER A 27 5.228 -4.514 5.450 1.00 42.24 N ATOM 398 CA SER A 27 5.752 -5.838 5.215 1.00 2.02 C ATOM 399 C SER A 27 6.113 -6.555 6.527 1.00 4.05 C ATOM 400 O SER A 27 5.904 -7.764 6.654 1.00 15.55 O ATOM 401 CB SER A 27 6.936 -5.803 4.266 1.00 24.33 C ATOM 402 OG SER A 27 6.768 -4.809 3.255 1.00 23.41 O ATOM 0 H SER A 27 5.879 -3.753 5.258 1.00 42.24 H new ATOM 0 HA SER A 27 4.959 -6.415 4.740 1.00 2.02 H new ATOM 0 HB2 SER A 27 7.848 -5.601 4.828 1.00 24.33 H new ATOM 0 HB3 SER A 27 7.059 -6.781 3.800 1.00 24.33 H new ATOM 0 HG SER A 27 6.243 -5.180 2.515 1.00 23.41 H new ATOM 408 N ALA A 28 6.664 -5.824 7.493 1.00 73.31 N ATOM 409 CA ALA A 28 7.119 -6.394 8.754 1.00 61.53 C ATOM 410 C ALA A 28 5.943 -6.716 9.657 1.00 42.55 C ATOM 411 O ALA A 28 5.901 -7.755 10.319 1.00 4.54 O ATOM 412 CB ALA A 28 8.029 -5.406 9.461 1.00 1.44 C ATOM 0 H ALA A 28 6.807 -4.817 7.421 1.00 73.31 H new ATOM 0 HA ALA A 28 7.660 -7.315 8.537 1.00 61.53 H new ATOM 0 HB1 ALA A 28 8.368 -5.834 10.404 1.00 1.44 H new ATOM 0 HB2 ALA A 28 8.891 -5.189 8.830 1.00 1.44 H new ATOM 0 HB3 ALA A 28 7.482 -4.484 9.657 1.00 1.44 H new ATOM 418 N ARG A 29 4.980 -5.826 9.648 1.00 65.40 N ATOM 419 CA ARG A 29 3.781 -6.021 10.465 1.00 70.50 C ATOM 420 C ARG A 29 2.853 -7.041 9.812 1.00 45.33 C ATOM 421 O ARG A 29 1.997 -7.621 10.470 1.00 41.00 O ATOM 422 CB ARG A 29 3.025 -4.723 10.765 1.00 70.43 C ATOM 423 CG ARG A 29 3.818 -3.675 11.531 1.00 23.23 C ATOM 424 CD ARG A 29 4.328 -4.217 12.848 1.00 74.44 C ATOM 425 NE ARG A 29 3.249 -4.710 13.708 1.00 30.11 N ATOM 426 CZ ARG A 29 3.430 -5.481 14.786 1.00 33.31 C ATOM 427 NH1 ARG A 29 4.658 -5.865 15.127 1.00 43.24 N ATOM 428 NH2 ARG A 29 2.388 -5.882 15.503 1.00 3.11 N ATOM 0 H ARG A 29 4.990 -4.968 9.097 1.00 65.40 H new ATOM 0 HA ARG A 29 4.125 -6.401 11.427 1.00 70.50 H new ATOM 0 HB2 ARG A 29 2.694 -4.288 9.822 1.00 70.43 H new ATOM 0 HB3 ARG A 29 2.129 -4.967 11.336 1.00 70.43 H new ATOM 0 HG2 ARG A 29 4.659 -3.339 10.925 1.00 23.23 H new ATOM 0 HG3 ARG A 29 3.189 -2.804 11.714 1.00 23.23 H new ATOM 0 HD2 ARG A 29 5.033 -5.026 12.656 1.00 74.44 H new ATOM 0 HD3 ARG A 29 4.876 -3.434 13.372 1.00 74.44 H new ATOM 0 HE ARG A 29 2.293 -4.447 13.468 1.00 30.11 H new ATOM 0 HH11 ARG A 29 5.458 -5.571 14.567 1.00 43.24 H new ATOM 0 HH12 ARG A 29 4.799 -6.453 15.949 1.00 43.24 H new ATOM 0 HH21 ARG A 29 1.445 -5.602 15.233 1.00 3.11 H new ATOM 0 HH22 ARG A 29 2.530 -6.470 16.324 1.00 3.11 H new ATOM 442 N LYS A 30 3.103 -7.292 8.512 1.00 13.22 N ATOM 443 CA LYS A 30 2.263 -8.153 7.652 1.00 22.43 C ATOM 444 C LYS A 30 0.791 -7.670 7.730 1.00 41.34 C ATOM 445 O LYS A 30 -0.171 -8.433 7.650 1.00 33.12 O ATOM 446 CB LYS A 30 2.437 -9.641 8.078 1.00 55.33 C ATOM 447 CG LYS A 30 1.743 -10.665 7.190 1.00 42.40 C ATOM 448 CD LYS A 30 1.981 -12.077 7.680 1.00 2.13 C ATOM 449 CE LYS A 30 1.332 -13.088 6.757 1.00 54.24 C ATOM 450 NZ LYS A 30 1.553 -14.471 7.215 1.00 61.51 N ATOM 0 H LYS A 30 3.905 -6.897 8.021 1.00 13.22 H new ATOM 0 HA LYS A 30 2.573 -8.082 6.609 1.00 22.43 H new ATOM 0 HB2 LYS A 30 3.502 -9.871 8.103 1.00 55.33 H new ATOM 0 HB3 LYS A 30 2.062 -9.755 9.095 1.00 55.33 H new ATOM 0 HG2 LYS A 30 0.672 -10.462 7.168 1.00 42.40 H new ATOM 0 HG3 LYS A 30 2.107 -10.568 6.167 1.00 42.40 H new ATOM 0 HD2 LYS A 30 3.052 -12.269 7.740 1.00 2.13 H new ATOM 0 HD3 LYS A 30 1.580 -12.189 8.687 1.00 2.13 H new ATOM 0 HE2 LYS A 30 0.261 -12.892 6.699 1.00 54.24 H new ATOM 0 HE3 LYS A 30 1.733 -12.970 5.750 1.00 54.24 H new ATOM 0 HZ1 LYS A 30 1.093 -15.132 6.557 1.00 61.51 H new ATOM 0 HZ2 LYS A 30 2.574 -14.667 7.247 1.00 61.51 H new ATOM 0 HZ3 LYS A 30 1.148 -14.591 8.165 1.00 61.51 H new ATOM 464 N GLN A 31 0.655 -6.381 7.868 1.00 43.15 N ATOM 465 CA GLN A 31 -0.589 -5.692 8.062 1.00 51.20 C ATOM 466 C GLN A 31 -0.693 -4.476 7.204 1.00 0.55 C ATOM 467 O GLN A 31 0.294 -3.791 6.933 1.00 10.13 O ATOM 468 CB GLN A 31 -0.762 -5.255 9.539 1.00 42.41 C ATOM 469 CG GLN A 31 -0.865 -6.371 10.609 1.00 4.53 C ATOM 470 CD GLN A 31 -2.094 -7.295 10.501 1.00 73.21 C ATOM 471 OE1 GLN A 31 -2.610 -7.773 11.515 1.00 54.24 O ATOM 472 NE2 GLN A 31 -2.517 -7.615 9.314 1.00 2.43 N ATOM 0 H GLN A 31 1.455 -5.748 7.847 1.00 43.15 H new ATOM 0 HA GLN A 31 -1.372 -6.397 7.785 1.00 51.20 H new ATOM 0 HB2 GLN A 31 0.080 -4.615 9.801 1.00 42.41 H new ATOM 0 HB3 GLN A 31 -1.661 -4.642 9.605 1.00 42.41 H new ATOM 0 HG2 GLN A 31 0.034 -6.985 10.553 1.00 4.53 H new ATOM 0 HG3 GLN A 31 -0.871 -5.904 11.594 1.00 4.53 H new ATOM 0 HE21 GLN A 31 -2.076 -7.208 8.489 1.00 2.43 H new ATOM 0 HE22 GLN A 31 -3.289 -8.273 9.208 1.00 2.43 H new ATOM 481 N CYS A 32 -1.870 -4.223 6.763 1.00 53.15 N ATOM 482 CA CYS A 32 -2.161 -3.189 5.823 1.00 4.34 C ATOM 483 C CYS A 32 -2.283 -1.858 6.624 1.00 21.04 C ATOM 484 O CYS A 32 -3.029 -1.809 7.615 1.00 44.30 O ATOM 485 CB CYS A 32 -3.499 -3.662 5.183 1.00 63.53 C ATOM 486 SG CYS A 32 -4.205 -2.741 3.801 1.00 22.55 S ATOM 0 H CYS A 32 -2.694 -4.748 7.055 1.00 53.15 H new ATOM 0 HA CYS A 32 -1.415 -3.012 5.049 1.00 4.34 H new ATOM 0 HB2 CYS A 32 -3.355 -4.690 4.849 1.00 63.53 H new ATOM 0 HB3 CYS A 32 -4.248 -3.686 5.975 1.00 63.53 H new ATOM 491 N LEU A 33 -1.571 -0.795 6.217 1.00 42.34 N ATOM 492 CA LEU A 33 -1.374 0.436 7.035 1.00 10.52 C ATOM 493 C LEU A 33 -1.312 1.680 6.142 1.00 34.15 C ATOM 494 O LEU A 33 -1.190 1.584 4.951 1.00 64.21 O ATOM 495 CB LEU A 33 -0.069 0.329 7.858 1.00 4.01 C ATOM 496 CG LEU A 33 -0.046 -0.695 9.003 1.00 1.01 C ATOM 497 CD1 LEU A 33 1.315 -0.713 9.675 1.00 30.23 C ATOM 498 CD2 LEU A 33 -1.116 -0.365 10.024 1.00 54.20 C ATOM 0 H LEU A 33 -1.109 -0.755 5.308 1.00 42.34 H new ATOM 0 HA LEU A 33 -2.223 0.530 7.712 1.00 10.52 H new ATOM 0 HB2 LEU A 33 0.744 0.089 7.173 1.00 4.01 H new ATOM 0 HB3 LEU A 33 0.148 1.311 8.278 1.00 4.01 H new ATOM 0 HG LEU A 33 -0.244 -1.681 8.583 1.00 1.01 H new ATOM 0 HD11 LEU A 33 1.312 -1.444 10.483 1.00 30.23 H new ATOM 0 HD12 LEU A 33 2.078 -0.983 8.945 1.00 30.23 H new ATOM 0 HD13 LEU A 33 1.534 0.275 10.080 1.00 30.23 H new ATOM 0 HD21 LEU A 33 -1.089 -1.098 10.830 1.00 54.20 H new ATOM 0 HD22 LEU A 33 -0.935 0.629 10.432 1.00 54.20 H new ATOM 0 HD23 LEU A 33 -2.095 -0.388 9.545 1.00 54.20 H new ATOM 510 N ARG A 34 -1.298 2.842 6.765 1.00 73.05 N ATOM 511 CA ARG A 34 -1.524 4.098 6.050 1.00 22.20 C ATOM 512 C ARG A 34 -0.254 4.958 6.008 1.00 61.11 C ATOM 513 O ARG A 34 0.505 5.010 6.974 1.00 42.04 O ATOM 514 CB ARG A 34 -2.658 4.872 6.731 1.00 0.14 C ATOM 515 CG ARG A 34 -2.968 6.233 6.126 1.00 13.11 C ATOM 516 CD ARG A 34 -2.937 7.320 7.192 1.00 14.42 C ATOM 517 NE ARG A 34 -1.583 7.525 7.753 1.00 73.21 N ATOM 518 CZ ARG A 34 -1.282 7.542 9.068 1.00 62.53 C ATOM 519 NH1 ARG A 34 -2.181 7.163 9.967 1.00 11.40 N ATOM 520 NH2 ARG A 34 -0.065 7.900 9.465 1.00 73.34 N ATOM 0 H ARG A 34 -1.133 2.950 7.766 1.00 73.05 H new ATOM 0 HA ARG A 34 -1.799 3.863 5.022 1.00 22.20 H new ATOM 0 HB2 ARG A 34 -3.562 4.264 6.699 1.00 0.14 H new ATOM 0 HB3 ARG A 34 -2.403 5.009 7.782 1.00 0.14 H new ATOM 0 HG2 ARG A 34 -2.243 6.462 5.345 1.00 13.11 H new ATOM 0 HG3 ARG A 34 -3.949 6.210 5.652 1.00 13.11 H new ATOM 0 HD2 ARG A 34 -3.294 8.256 6.762 1.00 14.42 H new ATOM 0 HD3 ARG A 34 -3.624 7.056 7.996 1.00 14.42 H new ATOM 0 HE ARG A 34 -0.817 7.664 7.094 1.00 73.21 H new ATOM 0 HH11 ARG A 34 -3.106 6.856 9.665 1.00 11.40 H new ATOM 0 HH12 ARG A 34 -1.947 7.178 10.960 1.00 11.40 H new ATOM 0 HH21 ARG A 34 0.640 8.161 8.776 1.00 73.34 H new ATOM 0 HH22 ARG A 34 0.164 7.913 10.459 1.00 73.34 H new ATOM 534 N PHE A 35 -0.029 5.612 4.887 1.00 60.11 N ATOM 535 CA PHE A 35 1.126 6.503 4.736 1.00 44.23 C ATOM 536 C PHE A 35 0.654 7.724 3.979 1.00 62.15 C ATOM 537 O PHE A 35 -0.419 7.735 3.365 1.00 45.34 O ATOM 538 CB PHE A 35 2.288 5.854 3.965 1.00 43.12 C ATOM 539 CG PHE A 35 2.006 5.572 2.484 1.00 14.35 C ATOM 540 CD1 PHE A 35 1.222 4.516 2.081 1.00 14.22 C ATOM 541 CD2 PHE A 35 2.553 6.388 1.503 1.00 52.34 C ATOM 542 CE1 PHE A 35 0.986 4.275 0.740 1.00 65.41 C ATOM 543 CE2 PHE A 35 2.318 6.152 0.167 1.00 24.55 C ATOM 544 CZ PHE A 35 1.535 5.093 -0.215 1.00 43.21 C ATOM 0 H PHE A 35 -0.625 5.550 4.061 1.00 60.11 H new ATOM 0 HA PHE A 35 1.506 6.748 5.728 1.00 44.23 H new ATOM 0 HB2 PHE A 35 3.160 6.505 4.036 1.00 43.12 H new ATOM 0 HB3 PHE A 35 2.550 4.916 4.454 1.00 43.12 H new ATOM 0 HD1 PHE A 35 0.784 3.865 2.823 1.00 14.22 H new ATOM 0 HD2 PHE A 35 3.174 7.223 1.793 1.00 52.34 H new ATOM 0 HE1 PHE A 35 0.368 3.441 0.444 1.00 65.41 H new ATOM 0 HE2 PHE A 35 2.750 6.801 -0.580 1.00 24.55 H new ATOM 0 HZ PHE A 35 1.351 4.904 -1.262 1.00 43.21 H new ATOM 554 N ASP A 36 1.474 8.746 4.042 1.00 13.14 N ATOM 555 CA ASP A 36 1.153 9.985 3.395 1.00 2.11 C ATOM 556 C ASP A 36 1.888 10.032 2.104 1.00 41.22 C ATOM 557 O ASP A 36 3.112 9.910 2.083 1.00 54.25 O ATOM 558 CB ASP A 36 1.478 11.224 4.253 1.00 13.55 C ATOM 559 CG ASP A 36 0.648 11.337 5.516 1.00 43.24 C ATOM 560 OD1 ASP A 36 -0.491 11.840 5.461 1.00 45.14 O ATOM 561 OD2 ASP A 36 1.115 10.922 6.593 1.00 64.22 O ATOM 0 H ASP A 36 2.367 8.739 4.536 1.00 13.14 H new ATOM 0 HA ASP A 36 0.076 10.018 3.234 1.00 2.11 H new ATOM 0 HB2 ASP A 36 2.533 11.197 4.526 1.00 13.55 H new ATOM 0 HB3 ASP A 36 1.327 12.120 3.650 1.00 13.55 H new ATOM 566 N TYR A 37 1.185 10.200 1.058 1.00 43.42 N ATOM 567 CA TYR A 37 1.755 10.335 -0.242 1.00 20.43 C ATOM 568 C TYR A 37 1.549 11.786 -0.588 1.00 73.05 C ATOM 569 O TYR A 37 0.435 12.265 -0.567 1.00 33.21 O ATOM 570 CB TYR A 37 0.985 9.405 -1.181 1.00 64.23 C ATOM 571 CG TYR A 37 1.502 9.287 -2.598 1.00 3.34 C ATOM 572 CD1 TYR A 37 2.556 8.437 -2.891 1.00 72.25 C ATOM 573 CD2 TYR A 37 0.914 9.990 -3.644 1.00 62.24 C ATOM 574 CE1 TYR A 37 3.017 8.292 -4.182 1.00 3.23 C ATOM 575 CE2 TYR A 37 1.366 9.845 -4.943 1.00 62.33 C ATOM 576 CZ TYR A 37 2.420 8.994 -5.205 1.00 50.34 C ATOM 577 OH TYR A 37 2.872 8.832 -6.502 1.00 50.11 O ATOM 0 H TYR A 37 0.166 10.251 1.069 1.00 43.42 H new ATOM 0 HA TYR A 37 2.810 10.070 -0.311 1.00 20.43 H new ATOM 0 HB2 TYR A 37 0.974 8.409 -0.739 1.00 64.23 H new ATOM 0 HB3 TYR A 37 -0.049 9.746 -1.224 1.00 64.23 H new ATOM 0 HD1 TYR A 37 3.025 7.878 -2.094 1.00 72.25 H new ATOM 0 HD2 TYR A 37 0.092 10.659 -3.439 1.00 62.24 H new ATOM 0 HE1 TYR A 37 3.844 7.630 -4.390 1.00 3.23 H new ATOM 0 HE2 TYR A 37 0.897 10.394 -5.746 1.00 62.33 H new ATOM 0 HH TYR A 37 2.345 9.397 -7.105 1.00 50.11 H new ATOM 587 N THR A 38 2.568 12.503 -0.915 1.00 33.25 N ATOM 588 CA THR A 38 2.501 13.918 -1.078 1.00 10.44 C ATOM 589 C THR A 38 2.377 14.315 -2.577 1.00 62.30 C ATOM 590 O THR A 38 2.850 15.346 -3.042 1.00 21.25 O ATOM 591 CB THR A 38 3.728 14.584 -0.317 1.00 64.44 C ATOM 592 OG1 THR A 38 3.694 16.005 -0.312 1.00 52.13 O ATOM 593 CG2 THR A 38 5.031 14.129 -0.852 1.00 43.31 C ATOM 0 H THR A 38 3.496 12.113 -1.081 1.00 33.25 H new ATOM 0 HA THR A 38 1.592 14.310 -0.622 1.00 10.44 H new ATOM 0 HB THR A 38 3.624 14.247 0.714 1.00 64.44 H new ATOM 0 HG1 THR A 38 2.775 16.310 -0.159 1.00 52.13 H new ATOM 0 HG21 THR A 38 5.839 14.611 -0.301 1.00 43.31 H new ATOM 0 HG22 THR A 38 5.112 13.048 -0.743 1.00 43.31 H new ATOM 0 HG23 THR A 38 5.103 14.393 -1.907 1.00 43.31 H new ATOM 601 N GLY A 39 1.702 13.421 -3.291 1.00 63.21 N ATOM 602 CA GLY A 39 1.307 13.606 -4.689 1.00 3.44 C ATOM 603 C GLY A 39 2.329 13.428 -5.808 1.00 41.43 C ATOM 604 O GLY A 39 1.921 13.134 -6.939 1.00 44.10 O ATOM 0 H GLY A 39 1.405 12.524 -2.907 1.00 63.21 H new ATOM 0 HA2 GLY A 39 0.488 12.915 -4.887 1.00 3.44 H new ATOM 0 HA3 GLY A 39 0.902 14.614 -4.779 1.00 3.44 H new ATOM 608 N GLN A 40 3.603 13.571 -5.580 1.00 12.34 N ATOM 609 CA GLN A 40 4.539 13.471 -6.688 1.00 1.11 C ATOM 610 C GLN A 40 5.690 12.651 -6.150 1.00 63.34 C ATOM 611 O GLN A 40 5.994 12.780 -4.952 1.00 63.21 O ATOM 612 CB GLN A 40 5.025 14.923 -7.030 1.00 72.34 C ATOM 613 CG GLN A 40 5.894 15.174 -8.310 1.00 32.40 C ATOM 614 CD GLN A 40 7.126 14.308 -8.500 1.00 21.13 C ATOM 615 OE1 GLN A 40 7.066 13.277 -9.157 1.00 21.32 O ATOM 616 NE2 GLN A 40 8.226 14.691 -7.922 1.00 53.45 N ATOM 0 H GLN A 40 4.020 13.753 -4.667 1.00 12.34 H new ATOM 0 HA GLN A 40 4.113 13.021 -7.585 1.00 1.11 H new ATOM 0 HB2 GLN A 40 4.138 15.552 -7.111 1.00 72.34 H new ATOM 0 HB3 GLN A 40 5.595 15.285 -6.174 1.00 72.34 H new ATOM 0 HG2 GLN A 40 5.254 15.044 -9.182 1.00 32.40 H new ATOM 0 HG3 GLN A 40 6.213 16.216 -8.301 1.00 32.40 H new ATOM 0 HE21 GLN A 40 8.244 15.556 -7.381 1.00 53.45 H new ATOM 0 HE22 GLN A 40 9.071 14.127 -8.009 1.00 53.45 H new ATOM 625 N GLY A 41 6.305 11.810 -6.955 1.00 72.41 N ATOM 626 CA GLY A 41 7.516 11.203 -6.498 1.00 44.03 C ATOM 627 C GLY A 41 7.381 9.920 -5.763 1.00 53.34 C ATOM 628 O GLY A 41 8.109 9.691 -4.831 1.00 70.24 O ATOM 0 H GLY A 41 5.995 11.545 -7.890 1.00 72.41 H new ATOM 0 HA2 GLY A 41 8.160 11.035 -7.361 1.00 44.03 H new ATOM 0 HA3 GLY A 41 8.030 11.914 -5.851 1.00 44.03 H new ATOM 632 N GLY A 42 6.550 9.017 -6.186 1.00 0.20 N ATOM 633 CA GLY A 42 6.310 7.856 -5.413 1.00 43.45 C ATOM 634 C GLY A 42 6.762 6.605 -6.078 1.00 73.45 C ATOM 635 O GLY A 42 7.645 6.609 -6.935 1.00 45.14 O ATOM 0 H GLY A 42 6.031 9.069 -7.063 1.00 0.20 H new ATOM 0 HA2 GLY A 42 6.819 7.954 -4.454 1.00 43.45 H new ATOM 0 HA3 GLY A 42 5.243 7.782 -5.202 1.00 43.45 H new ATOM 639 N ASN A 43 6.133 5.546 -5.692 1.00 60.04 N ATOM 640 CA ASN A 43 6.415 4.198 -6.102 1.00 73.34 C ATOM 641 C ASN A 43 5.090 3.535 -6.323 1.00 32.12 C ATOM 642 O ASN A 43 4.051 4.086 -5.958 1.00 54.23 O ATOM 643 CB ASN A 43 7.186 3.478 -4.975 1.00 14.34 C ATOM 644 CG ASN A 43 8.686 3.763 -4.985 1.00 25.10 C ATOM 645 OD1 ASN A 43 9.467 3.000 -5.550 1.00 11.13 O ATOM 646 ND2 ASN A 43 9.097 4.846 -4.389 1.00 11.15 N ATOM 0 H ASN A 43 5.353 5.596 -5.036 1.00 60.04 H new ATOM 0 HA ASN A 43 7.021 4.168 -7.007 1.00 73.34 H new ATOM 0 HB2 ASN A 43 6.773 3.780 -4.013 1.00 14.34 H new ATOM 0 HB3 ASN A 43 7.028 2.403 -5.066 1.00 14.34 H new ATOM 0 HD21 ASN A 43 10.090 5.079 -4.383 1.00 11.15 H new ATOM 0 HD22 ASN A 43 8.426 5.461 -3.928 1.00 11.15 H new ATOM 653 N GLU A 44 5.142 2.356 -6.919 1.00 42.41 N ATOM 654 CA GLU A 44 3.968 1.604 -7.342 1.00 41.45 C ATOM 655 C GLU A 44 3.119 1.043 -6.216 1.00 1.55 C ATOM 656 O GLU A 44 2.027 0.519 -6.470 1.00 4.33 O ATOM 657 CB GLU A 44 4.314 0.541 -8.401 1.00 63.20 C ATOM 658 CG GLU A 44 5.211 -0.587 -7.972 1.00 40.21 C ATOM 659 CD GLU A 44 5.569 -1.459 -9.153 1.00 11.03 C ATOM 660 OE1 GLU A 44 4.672 -2.131 -9.717 1.00 12.21 O ATOM 661 OE2 GLU A 44 6.758 -1.475 -9.547 1.00 23.43 O ATOM 0 H GLU A 44 6.021 1.882 -7.128 1.00 42.41 H new ATOM 0 HA GLU A 44 3.324 2.347 -7.813 1.00 41.45 H new ATOM 0 HB2 GLU A 44 3.381 0.111 -8.766 1.00 63.20 H new ATOM 0 HB3 GLU A 44 4.785 1.045 -9.245 1.00 63.20 H new ATOM 0 HG2 GLU A 44 6.118 -0.186 -7.521 1.00 40.21 H new ATOM 0 HG3 GLU A 44 4.713 -1.185 -7.209 1.00 40.21 H new ATOM 668 N ASN A 45 3.601 1.106 -4.985 1.00 72.40 N ATOM 669 CA ASN A 45 2.835 0.713 -3.803 1.00 75.51 C ATOM 670 C ASN A 45 1.973 1.927 -3.441 1.00 4.11 C ATOM 671 O ASN A 45 2.382 2.793 -2.665 1.00 13.13 O ATOM 672 CB ASN A 45 3.780 0.340 -2.626 1.00 23.03 C ATOM 673 CG ASN A 45 3.066 -0.218 -1.382 1.00 11.45 C ATOM 674 OD1 ASN A 45 1.893 0.032 -1.141 1.00 0.42 O ATOM 675 ND2 ASN A 45 3.798 -0.934 -0.557 1.00 60.32 N ATOM 0 H ASN A 45 4.543 1.434 -4.772 1.00 72.40 H new ATOM 0 HA ASN A 45 2.225 -0.168 -4.001 1.00 75.51 H new ATOM 0 HB2 ASN A 45 4.501 -0.398 -2.977 1.00 23.03 H new ATOM 0 HB3 ASN A 45 4.346 1.226 -2.337 1.00 23.03 H new ATOM 0 HD21 ASN A 45 3.390 -1.294 0.306 1.00 60.32 H new ATOM 0 HD22 ASN A 45 4.774 -1.129 -0.780 1.00 60.32 H new ATOM 682 N ASN A 46 0.832 2.017 -4.076 1.00 4.11 N ATOM 683 CA ASN A 46 -0.060 3.150 -3.916 1.00 42.40 C ATOM 684 C ASN A 46 -1.490 2.645 -3.868 1.00 20.51 C ATOM 685 O ASN A 46 -2.180 2.594 -4.895 1.00 3.53 O ATOM 686 CB ASN A 46 0.141 4.105 -5.123 1.00 12.50 C ATOM 687 CG ASN A 46 -0.754 5.346 -5.142 1.00 53.22 C ATOM 688 OD1 ASN A 46 -1.133 5.893 -4.108 1.00 22.03 O ATOM 689 ND2 ASN A 46 -1.100 5.786 -6.326 1.00 10.53 N ATOM 0 H ASN A 46 0.489 1.306 -4.722 1.00 4.11 H new ATOM 0 HA ASN A 46 0.154 3.688 -2.992 1.00 42.40 H new ATOM 0 HB2 ASN A 46 1.181 4.430 -5.137 1.00 12.50 H new ATOM 0 HB3 ASN A 46 -0.030 3.542 -6.041 1.00 12.50 H new ATOM 0 HD21 ASN A 46 -1.701 6.606 -6.410 1.00 10.53 H new ATOM 0 HD22 ASN A 46 -0.768 5.309 -7.164 1.00 10.53 H new ATOM 696 N PHE A 47 -1.929 2.211 -2.713 1.00 52.41 N ATOM 697 CA PHE A 47 -3.276 1.720 -2.604 1.00 73.51 C ATOM 698 C PHE A 47 -4.194 2.848 -2.170 1.00 13.42 C ATOM 699 O PHE A 47 -3.845 3.669 -1.302 1.00 22.44 O ATOM 700 CB PHE A 47 -3.370 0.521 -1.645 1.00 73.25 C ATOM 701 CG PHE A 47 -2.435 -0.607 -2.000 1.00 74.15 C ATOM 702 CD1 PHE A 47 -2.521 -1.237 -3.228 1.00 23.12 C ATOM 703 CD2 PHE A 47 -1.455 -1.022 -1.110 1.00 14.31 C ATOM 704 CE1 PHE A 47 -1.655 -2.256 -3.562 1.00 52.53 C ATOM 705 CE2 PHE A 47 -0.586 -2.041 -1.436 1.00 74.22 C ATOM 706 CZ PHE A 47 -0.685 -2.660 -2.663 1.00 72.42 C ATOM 0 H PHE A 47 -1.384 2.188 -1.851 1.00 52.41 H new ATOM 0 HA PHE A 47 -3.594 1.362 -3.583 1.00 73.51 H new ATOM 0 HB2 PHE A 47 -3.152 0.858 -0.632 1.00 73.25 H new ATOM 0 HB3 PHE A 47 -4.394 0.147 -1.643 1.00 73.25 H new ATOM 0 HD1 PHE A 47 -3.277 -0.927 -3.935 1.00 23.12 H new ATOM 0 HD2 PHE A 47 -1.372 -0.539 -0.147 1.00 14.31 H new ATOM 0 HE1 PHE A 47 -1.734 -2.739 -4.525 1.00 52.53 H new ATOM 0 HE2 PHE A 47 0.171 -2.353 -0.731 1.00 74.22 H new ATOM 0 HZ PHE A 47 -0.006 -3.459 -2.922 1.00 72.42 H new ATOM 716 N ARG A 48 -5.315 2.935 -2.823 1.00 54.32 N ATOM 717 CA ARG A 48 -6.348 3.910 -2.545 1.00 11.23 C ATOM 718 C ARG A 48 -7.449 3.277 -1.675 1.00 62.51 C ATOM 719 O ARG A 48 -8.245 3.972 -1.043 1.00 35.33 O ATOM 720 CB ARG A 48 -6.942 4.372 -3.894 1.00 35.23 C ATOM 721 CG ARG A 48 -8.162 5.310 -3.855 1.00 62.04 C ATOM 722 CD ARG A 48 -7.855 6.750 -3.464 1.00 52.34 C ATOM 723 NE ARG A 48 -7.399 6.941 -2.069 1.00 3.34 N ATOM 724 CZ ARG A 48 -7.911 7.884 -1.257 1.00 44.22 C ATOM 725 NH1 ARG A 48 -9.119 8.372 -1.493 1.00 30.13 N ATOM 726 NH2 ARG A 48 -7.265 8.259 -0.164 1.00 4.31 N ATOM 0 H ARG A 48 -5.551 2.310 -3.593 1.00 54.32 H new ATOM 0 HA ARG A 48 -5.931 4.759 -2.004 1.00 11.23 H new ATOM 0 HB2 ARG A 48 -6.152 4.872 -4.454 1.00 35.23 H new ATOM 0 HB3 ARG A 48 -7.220 3.483 -4.460 1.00 35.23 H new ATOM 0 HG2 ARG A 48 -8.634 5.309 -4.838 1.00 62.04 H new ATOM 0 HG3 ARG A 48 -8.890 4.906 -3.152 1.00 62.04 H new ATOM 0 HD2 ARG A 48 -7.089 7.136 -4.136 1.00 52.34 H new ATOM 0 HD3 ARG A 48 -8.750 7.351 -3.622 1.00 52.34 H new ATOM 0 HE ARG A 48 -6.665 6.332 -1.708 1.00 3.34 H new ATOM 0 HH11 ARG A 48 -9.659 8.033 -2.289 1.00 30.13 H new ATOM 0 HH12 ARG A 48 -9.509 9.087 -0.879 1.00 30.13 H new ATOM 0 HH21 ARG A 48 -6.369 7.832 0.071 1.00 4.31 H new ATOM 0 HH22 ARG A 48 -7.663 8.975 0.444 1.00 4.31 H new ATOM 740 N ARG A 49 -7.454 1.958 -1.611 1.00 34.31 N ATOM 741 CA ARG A 49 -8.509 1.251 -0.917 1.00 64.34 C ATOM 742 C ARG A 49 -7.903 0.122 -0.080 1.00 61.33 C ATOM 743 O ARG A 49 -7.043 -0.627 -0.540 1.00 55.23 O ATOM 744 CB ARG A 49 -9.434 0.665 -1.990 1.00 31.33 C ATOM 745 CG ARG A 49 -10.630 -0.115 -1.495 1.00 30.44 C ATOM 746 CD ARG A 49 -11.355 -0.744 -2.677 1.00 74.30 C ATOM 747 NE ARG A 49 -12.545 -1.492 -2.277 1.00 53.30 N ATOM 748 CZ ARG A 49 -12.961 -2.645 -2.842 1.00 51.23 C ATOM 749 NH1 ARG A 49 -12.246 -3.230 -3.810 1.00 1.10 N ATOM 750 NH2 ARG A 49 -14.091 -3.200 -2.438 1.00 41.43 N ATOM 0 H ARG A 49 -6.742 1.359 -2.030 1.00 34.31 H new ATOM 0 HA ARG A 49 -9.058 1.916 -0.251 1.00 64.34 H new ATOM 0 HB2 ARG A 49 -9.794 1.483 -2.614 1.00 31.33 H new ATOM 0 HB3 ARG A 49 -8.842 0.012 -2.631 1.00 31.33 H new ATOM 0 HG2 ARG A 49 -10.309 -0.890 -0.799 1.00 30.44 H new ATOM 0 HG3 ARG A 49 -11.306 0.544 -0.950 1.00 30.44 H new ATOM 0 HD2 ARG A 49 -11.642 0.038 -3.380 1.00 74.30 H new ATOM 0 HD3 ARG A 49 -10.672 -1.411 -3.204 1.00 74.30 H new ATOM 0 HE ARG A 49 -13.104 -1.114 -1.512 1.00 53.30 H new ATOM 0 HH11 ARG A 49 -11.376 -2.805 -4.129 1.00 1.10 H new ATOM 0 HH12 ARG A 49 -12.571 -4.101 -4.229 1.00 1.10 H new ATOM 0 HH21 ARG A 49 -14.643 -2.757 -1.703 1.00 41.43 H new ATOM 0 HH22 ARG A 49 -14.411 -4.071 -2.861 1.00 41.43 H new ATOM 764 N THR A 50 -8.349 0.050 1.166 1.00 44.10 N ATOM 765 CA THR A 50 -7.840 -0.866 2.172 1.00 62.50 C ATOM 766 C THR A 50 -8.102 -2.339 1.804 1.00 33.22 C ATOM 767 O THR A 50 -7.220 -3.177 1.958 1.00 35.14 O ATOM 768 CB THR A 50 -8.485 -0.533 3.531 1.00 10.15 C ATOM 769 OG1 THR A 50 -8.519 0.902 3.685 1.00 24.01 O ATOM 770 CG2 THR A 50 -7.678 -1.133 4.678 1.00 70.42 C ATOM 0 H THR A 50 -9.099 0.647 1.514 1.00 44.10 H new ATOM 0 HA THR A 50 -6.759 -0.740 2.229 1.00 62.50 H new ATOM 0 HB THR A 50 -9.491 -0.952 3.557 1.00 10.15 H new ATOM 0 HG1 THR A 50 -8.929 1.129 4.546 1.00 24.01 H new ATOM 0 HG21 THR A 50 -8.154 -0.884 5.627 1.00 70.42 H new ATOM 0 HG22 THR A 50 -7.637 -2.216 4.566 1.00 70.42 H new ATOM 0 HG23 THR A 50 -6.666 -0.728 4.662 1.00 70.42 H new ATOM 778 N TYR A 51 -9.313 -2.648 1.328 1.00 74.54 N ATOM 779 CA TYR A 51 -9.634 -4.014 0.864 1.00 45.34 C ATOM 780 C TYR A 51 -8.776 -4.307 -0.369 1.00 61.31 C ATOM 781 O TYR A 51 -8.336 -5.397 -0.563 1.00 32.34 O ATOM 782 CB TYR A 51 -11.135 -4.112 0.513 1.00 20.00 C ATOM 783 CG TYR A 51 -11.618 -5.503 0.129 1.00 52.32 C ATOM 784 CD1 TYR A 51 -12.044 -6.400 1.098 1.00 23.42 C ATOM 785 CD2 TYR A 51 -11.659 -5.912 -1.203 1.00 31.34 C ATOM 786 CE1 TYR A 51 -12.496 -7.661 0.757 1.00 12.21 C ATOM 787 CE2 TYR A 51 -12.105 -7.169 -1.552 1.00 64.11 C ATOM 788 CZ TYR A 51 -12.525 -8.041 -0.569 1.00 33.20 C ATOM 789 OH TYR A 51 -12.980 -9.300 -0.916 1.00 51.31 O ATOM 0 H TYR A 51 -10.083 -1.984 1.252 1.00 74.54 H new ATOM 0 HA TYR A 51 -9.423 -4.743 1.647 1.00 45.34 H new ATOM 0 HB2 TYR A 51 -11.716 -3.766 1.368 1.00 20.00 H new ATOM 0 HB3 TYR A 51 -11.345 -3.431 -0.312 1.00 20.00 H new ATOM 0 HD1 TYR A 51 -12.022 -6.108 2.137 1.00 23.42 H new ATOM 0 HD2 TYR A 51 -11.335 -5.231 -1.976 1.00 31.34 H new ATOM 0 HE1 TYR A 51 -12.825 -8.346 1.525 1.00 12.21 H new ATOM 0 HE2 TYR A 51 -12.125 -7.469 -2.589 1.00 64.11 H new ATOM 0 HH TYR A 51 -12.936 -9.407 -1.889 1.00 51.31 H new ATOM 799 N ASP A 52 -8.606 -3.288 -1.168 1.00 4.23 N ATOM 800 CA ASP A 52 -7.746 -3.466 -2.381 1.00 1.53 C ATOM 801 C ASP A 52 -6.315 -3.903 -1.967 1.00 24.22 C ATOM 802 O ASP A 52 -5.758 -4.856 -2.512 1.00 13.03 O ATOM 803 CB ASP A 52 -7.705 -2.203 -3.222 1.00 41.30 C ATOM 804 CG ASP A 52 -6.832 -2.341 -4.437 1.00 34.15 C ATOM 805 OD1 ASP A 52 -7.273 -2.952 -5.422 1.00 72.23 O ATOM 806 OD2 ASP A 52 -5.720 -1.814 -4.451 1.00 4.34 O ATOM 0 H ASP A 52 -9.012 -2.361 -1.042 1.00 4.23 H new ATOM 0 HA ASP A 52 -8.186 -4.252 -2.995 1.00 1.53 H new ATOM 0 HB2 ASP A 52 -8.717 -1.947 -3.535 1.00 41.30 H new ATOM 0 HB3 ASP A 52 -7.342 -1.377 -2.611 1.00 41.30 H new ATOM 811 N CYS A 53 -5.809 -3.214 -0.966 1.00 43.03 N ATOM 812 CA CYS A 53 -4.500 -3.577 -0.366 1.00 64.14 C ATOM 813 C CYS A 53 -4.526 -5.041 0.149 1.00 51.23 C ATOM 814 O CYS A 53 -3.655 -5.871 -0.162 1.00 54.41 O ATOM 815 CB CYS A 53 -4.187 -2.600 0.786 1.00 51.31 C ATOM 816 SG CYS A 53 -3.127 -3.249 2.140 1.00 33.52 S ATOM 0 H CYS A 53 -6.262 -2.405 -0.540 1.00 43.03 H new ATOM 0 HA CYS A 53 -3.719 -3.504 -1.123 1.00 64.14 H new ATOM 0 HB2 CYS A 53 -3.703 -1.719 0.365 1.00 51.31 H new ATOM 0 HB3 CYS A 53 -5.131 -2.269 1.219 1.00 51.31 H new ATOM 821 N GLN A 54 -5.569 -5.303 0.917 1.00 12.45 N ATOM 822 CA GLN A 54 -5.829 -6.595 1.533 1.00 34.04 C ATOM 823 C GLN A 54 -5.910 -7.731 0.490 1.00 40.21 C ATOM 824 O GLN A 54 -5.232 -8.747 0.587 1.00 2.43 O ATOM 825 CB GLN A 54 -7.091 -6.546 2.383 1.00 12.00 C ATOM 826 CG GLN A 54 -7.338 -7.816 3.175 1.00 52.11 C ATOM 827 CD GLN A 54 -8.588 -7.746 4.016 1.00 20.12 C ATOM 828 OE1 GLN A 54 -8.646 -8.314 5.104 1.00 25.25 O ATOM 829 NE2 GLN A 54 -9.607 -7.108 3.521 1.00 5.20 N ATOM 0 H GLN A 54 -6.279 -4.604 1.136 1.00 12.45 H new ATOM 0 HA GLN A 54 -4.983 -6.817 2.184 1.00 34.04 H new ATOM 0 HB2 GLN A 54 -7.022 -5.705 3.073 1.00 12.00 H new ATOM 0 HB3 GLN A 54 -7.948 -6.358 1.736 1.00 12.00 H new ATOM 0 HG2 GLN A 54 -7.415 -8.658 2.488 1.00 52.11 H new ATOM 0 HG3 GLN A 54 -6.481 -8.009 3.821 1.00 52.11 H new ATOM 0 HE21 GLN A 54 -9.528 -6.646 2.615 1.00 5.20 H new ATOM 0 HE22 GLN A 54 -10.485 -7.069 4.039 1.00 5.20 H new ATOM 838 N ARG A 55 -6.694 -7.476 -0.520 1.00 62.10 N ATOM 839 CA ARG A 55 -6.974 -8.387 -1.617 1.00 4.22 C ATOM 840 C ARG A 55 -5.686 -8.599 -2.398 1.00 42.34 C ATOM 841 O ARG A 55 -5.367 -9.757 -2.672 1.00 30.34 O ATOM 842 CB ARG A 55 -8.039 -7.741 -2.501 1.00 21.24 C ATOM 843 CG ARG A 55 -8.582 -8.566 -3.639 1.00 24.23 C ATOM 844 CD ARG A 55 -9.536 -7.717 -4.459 1.00 50.32 C ATOM 845 NE ARG A 55 -10.297 -8.482 -5.443 1.00 14.40 N ATOM 846 CZ ARG A 55 -10.730 -8.010 -6.615 1.00 12.14 C ATOM 847 NH1 ARG A 55 -10.248 -6.878 -7.108 1.00 53.24 N ATOM 848 NH2 ARG A 55 -11.608 -8.713 -7.316 1.00 43.40 N ATOM 0 H ARG A 55 -7.184 -6.586 -0.614 1.00 62.10 H new ATOM 0 HA ARG A 55 -7.336 -9.351 -1.260 1.00 4.22 H new ATOM 0 HB2 ARG A 55 -8.875 -7.451 -1.865 1.00 21.24 H new ATOM 0 HB3 ARG A 55 -7.622 -6.824 -2.917 1.00 21.24 H new ATOM 0 HG2 ARG A 55 -7.766 -8.925 -4.265 1.00 24.23 H new ATOM 0 HG3 ARG A 55 -9.098 -9.445 -3.253 1.00 24.23 H new ATOM 0 HD2 ARG A 55 -10.230 -7.212 -3.787 1.00 50.32 H new ATOM 0 HD3 ARG A 55 -8.969 -6.941 -4.973 1.00 50.32 H new ATOM 0 HE ARG A 55 -10.515 -9.453 -5.218 1.00 14.40 H new ATOM 0 HH11 ARG A 55 -9.539 -6.358 -6.591 1.00 53.24 H new ATOM 0 HH12 ARG A 55 -10.586 -6.527 -8.004 1.00 53.24 H new ATOM 0 HH21 ARG A 55 -11.947 -9.606 -6.959 1.00 43.40 H new ATOM 0 HH22 ARG A 55 -11.944 -8.361 -8.212 1.00 43.40 H new ATOM 862 N THR A 56 -4.924 -7.620 -2.776 1.00 42.25 N ATOM 863 CA THR A 56 -3.760 -7.926 -3.559 1.00 11.54 C ATOM 864 C THR A 56 -2.591 -8.512 -2.741 1.00 52.04 C ATOM 865 O THR A 56 -1.893 -9.378 -3.240 1.00 61.43 O ATOM 866 CB THR A 56 -3.302 -6.718 -4.442 1.00 14.43 C ATOM 867 OG1 THR A 56 -2.214 -7.096 -5.311 1.00 53.11 O ATOM 868 CG2 THR A 56 -2.865 -5.540 -3.589 1.00 44.24 C ATOM 0 H THR A 56 -5.075 -6.633 -2.566 1.00 42.25 H new ATOM 0 HA THR A 56 -4.076 -8.723 -4.232 1.00 11.54 H new ATOM 0 HB THR A 56 -4.162 -6.422 -5.043 1.00 14.43 H new ATOM 0 HG1 THR A 56 -1.946 -6.325 -5.854 1.00 53.11 H new ATOM 0 HG21 THR A 56 -2.553 -4.719 -4.235 1.00 44.24 H new ATOM 0 HG22 THR A 56 -3.697 -5.215 -2.964 1.00 44.24 H new ATOM 0 HG23 THR A 56 -2.031 -5.840 -2.955 1.00 44.24 H new ATOM 876 N CYS A 57 -2.384 -8.094 -1.515 1.00 43.23 N ATOM 877 CA CYS A 57 -1.235 -8.579 -0.756 1.00 73.24 C ATOM 878 C CYS A 57 -1.488 -9.743 0.220 1.00 45.31 C ATOM 879 O CYS A 57 -0.538 -10.409 0.628 1.00 22.14 O ATOM 880 CB CYS A 57 -0.454 -7.449 -0.125 1.00 62.14 C ATOM 881 SG CYS A 57 0.334 -6.349 -1.333 1.00 45.43 S ATOM 0 H CYS A 57 -2.980 -7.430 -1.020 1.00 43.23 H new ATOM 0 HA CYS A 57 -0.611 -9.044 -1.519 1.00 73.24 H new ATOM 0 HB2 CYS A 57 -1.123 -6.863 0.505 1.00 62.14 H new ATOM 0 HB3 CYS A 57 0.313 -7.868 0.527 1.00 62.14 H new ATOM 886 N LEU A 58 -2.716 -10.011 0.601 1.00 13.44 N ATOM 887 CA LEU A 58 -2.928 -11.051 1.604 1.00 63.05 C ATOM 888 C LEU A 58 -3.377 -12.393 0.989 1.00 55.22 C ATOM 889 O LEU A 58 -3.345 -13.423 1.685 1.00 52.40 O ATOM 890 CB LEU A 58 -3.924 -10.565 2.683 1.00 62.25 C ATOM 891 CG LEU A 58 -4.166 -11.488 3.885 1.00 51.35 C ATOM 892 CD1 LEU A 58 -2.888 -11.679 4.689 1.00 24.22 C ATOM 893 CD2 LEU A 58 -5.278 -10.939 4.764 1.00 4.42 C ATOM 0 H LEU A 58 -3.557 -9.550 0.254 1.00 13.44 H new ATOM 0 HA LEU A 58 -1.965 -11.242 2.077 1.00 63.05 H new ATOM 0 HB2 LEU A 58 -3.571 -9.605 3.060 1.00 62.25 H new ATOM 0 HB3 LEU A 58 -4.884 -10.383 2.199 1.00 62.25 H new ATOM 0 HG LEU A 58 -4.476 -12.463 3.508 1.00 51.35 H new ATOM 0 HD11 LEU A 58 -3.085 -12.337 5.535 1.00 24.22 H new ATOM 0 HD12 LEU A 58 -2.122 -12.124 4.054 1.00 24.22 H new ATOM 0 HD13 LEU A 58 -2.540 -10.713 5.054 1.00 24.22 H new ATOM 0 HD21 LEU A 58 -5.435 -11.607 5.611 1.00 4.42 H new ATOM 0 HD22 LEU A 58 -4.999 -9.950 5.128 1.00 4.42 H new ATOM 0 HD23 LEU A 58 -6.198 -10.866 4.184 1.00 4.42 H new ATOM 905 N TYR A 59 -3.788 -12.435 -0.275 1.00 73.33 N ATOM 906 CA TYR A 59 -4.118 -13.736 -0.888 1.00 33.21 C ATOM 907 C TYR A 59 -2.852 -14.490 -1.338 1.00 64.42 C ATOM 908 O TYR A 59 -2.478 -14.502 -2.523 1.00 21.42 O ATOM 909 CB TYR A 59 -5.141 -13.678 -2.027 1.00 12.32 C ATOM 910 CG TYR A 59 -6.536 -13.249 -1.641 1.00 12.30 C ATOM 911 CD1 TYR A 59 -7.308 -14.002 -0.765 1.00 41.43 C ATOM 912 CD2 TYR A 59 -7.085 -12.108 -2.167 1.00 73.11 C ATOM 913 CE1 TYR A 59 -8.590 -13.609 -0.432 1.00 43.23 C ATOM 914 CE2 TYR A 59 -8.355 -11.711 -1.847 1.00 50.11 C ATOM 915 CZ TYR A 59 -9.104 -12.460 -0.982 1.00 11.33 C ATOM 916 OH TYR A 59 -10.386 -12.053 -0.675 1.00 55.10 O ATOM 0 H TYR A 59 -3.901 -11.623 -0.882 1.00 73.33 H new ATOM 0 HA TYR A 59 -4.606 -14.292 -0.087 1.00 33.21 H new ATOM 0 HB2 TYR A 59 -4.769 -12.993 -2.789 1.00 12.32 H new ATOM 0 HB3 TYR A 59 -5.200 -14.664 -2.487 1.00 12.32 H new ATOM 0 HD1 TYR A 59 -6.900 -14.907 -0.339 1.00 41.43 H new ATOM 0 HD2 TYR A 59 -6.501 -11.508 -2.850 1.00 73.11 H new ATOM 0 HE1 TYR A 59 -9.181 -14.199 0.253 1.00 43.23 H new ATOM 0 HE2 TYR A 59 -8.765 -10.809 -2.276 1.00 50.11 H new ATOM 0 HH TYR A 59 -10.587 -11.220 -1.150 1.00 55.10 H new ATOM 926 N THR A 60 -2.205 -15.084 -0.378 1.00 73.24 N ATOM 927 CA THR A 60 -1.033 -15.886 -0.556 1.00 24.45 C ATOM 928 C THR A 60 -1.068 -16.993 0.501 1.00 61.12 C ATOM 929 O THR A 60 -0.902 -18.176 0.170 1.00 0.22 O ATOM 930 CB THR A 60 0.286 -15.012 -0.475 1.00 51.43 C ATOM 931 OG1 THR A 60 1.472 -15.817 -0.632 1.00 4.22 O ATOM 932 CG2 THR A 60 0.368 -14.203 0.823 1.00 53.53 C ATOM 933 OXT THR A 60 -1.410 -16.690 1.665 1.00 0.00 O ATOM 0 H THR A 60 -2.496 -15.018 0.597 1.00 73.24 H new ATOM 0 HA THR A 60 -1.022 -16.333 -1.550 1.00 24.45 H new ATOM 0 HB THR A 60 0.233 -14.309 -1.306 1.00 51.43 H new ATOM 0 HG1 THR A 60 2.265 -15.244 -0.578 1.00 4.22 H new ATOM 0 HG21 THR A 60 1.289 -13.621 0.831 1.00 53.53 H new ATOM 0 HG22 THR A 60 -0.487 -13.530 0.887 1.00 53.53 H new ATOM 0 HG23 THR A 60 0.360 -14.882 1.676 1.00 53.53 H new