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= 0.155 USER MOD Set 1.2: A 26 ASN : amide:sc= 1.28 K(o=1.4,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 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -127:sc= 1.25 (180deg=0.592) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.99! USER MOD Single : A 27 SER OG : rot 180:sc= 0.00346 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00203 K(o=-0.002,f=-0.96) USER MOD Single : A 37 TYR OH : rot 30:sc= 1.18 USER MOD Single : A 38 THR OG1 : rot -80:sc= 1.31 USER MOD Single : A 40 GLN : amide:sc= -0.0731 X(o=-0.073,f=-0.12) USER MOD Single : A 43 ASN : amide:sc= -2.31! C(o=-2.3!,f=-7.5!) USER MOD Single : A 45 ASN : amide:sc= 0.216 K(o=0.22,f=-2.6!) USER MOD Single : A 46 ASN : amide:sc=-0.00541 K(o=-0.0054,f=-1.1) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.12 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.15) 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 2.708 -10.308 -3.424 1.00 15.32 N ATOM 59 CA PRO A 4 3.125 -9.474 -4.543 1.00 43.32 C ATOM 60 C PRO A 4 4.343 -8.678 -4.134 1.00 62.21 C ATOM 61 O PRO A 4 4.400 -8.173 -3.004 1.00 65.44 O ATOM 62 CB PRO A 4 1.936 -8.535 -4.757 1.00 33.21 C ATOM 63 CG PRO A 4 0.783 -9.271 -4.203 1.00 72.31 C ATOM 64 CD PRO A 4 1.321 -10.043 -3.042 1.00 12.03 C ATOM 0 HA PRO A 4 3.382 -10.040 -5.439 1.00 43.32 H new ATOM 0 HB2 PRO A 4 2.084 -7.584 -4.245 1.00 33.21 H new ATOM 0 HB3 PRO A 4 1.793 -8.309 -5.814 1.00 33.21 H new ATOM 0 HG2 PRO A 4 -0.005 -8.586 -3.888 1.00 72.31 H new ATOM 0 HG3 PRO A 4 0.347 -9.936 -4.948 1.00 72.31 H new ATOM 0 HD2 PRO A 4 1.262 -9.470 -2.117 1.00 12.03 H new ATOM 0 HD3 PRO A 4 0.765 -10.967 -2.881 1.00 12.03 H new ATOM 72 N SER A 5 5.283 -8.536 -5.012 1.00 25.41 N ATOM 73 CA SER A 5 6.404 -7.678 -4.772 1.00 64.50 C ATOM 74 C SER A 5 5.844 -6.246 -4.736 1.00 65.22 C ATOM 75 O SER A 5 6.356 -5.462 -3.958 1.00 63.23 O ATOM 76 CB SER A 5 7.520 -7.866 -5.783 1.00 32.34 C ATOM 77 OG SER A 5 7.892 -9.242 -5.859 1.00 62.43 O ATOM 0 H SER A 5 5.298 -9.010 -5.915 1.00 25.41 H new ATOM 0 HA SER A 5 6.885 -7.921 -3.825 1.00 64.50 H new ATOM 0 HB2 SER A 5 7.196 -7.515 -6.763 1.00 32.34 H new ATOM 0 HB3 SER A 5 8.383 -7.264 -5.499 1.00 32.34 H new ATOM 0 HG SER A 5 8.611 -9.351 -6.516 1.00 62.43 H new ATOM 83 N LEU A 6 4.906 -5.824 -5.606 1.00 33.55 N ATOM 84 CA LEU A 6 4.246 -4.509 -5.232 1.00 4.41 C ATOM 85 C LEU A 6 3.763 -4.334 -3.721 1.00 40.14 C ATOM 86 O LEU A 6 3.702 -3.223 -3.239 1.00 33.24 O ATOM 87 CB LEU A 6 3.235 -3.998 -6.258 1.00 14.52 C ATOM 88 CG LEU A 6 3.788 -3.677 -7.651 1.00 44.00 C ATOM 89 CD1 LEU A 6 2.671 -3.215 -8.573 1.00 5.14 C ATOM 90 CD2 LEU A 6 4.875 -2.615 -7.565 1.00 42.13 C ATOM 0 H LEU A 6 4.602 -6.282 -6.465 1.00 33.55 H new ATOM 0 HA LEU A 6 5.097 -3.830 -5.279 1.00 4.41 H new ATOM 0 HB2 LEU A 6 2.449 -4.745 -6.365 1.00 14.52 H new ATOM 0 HB3 LEU A 6 2.767 -3.098 -5.859 1.00 14.52 H new ATOM 0 HG LEU A 6 4.226 -4.586 -8.063 1.00 44.00 H new ATOM 0 HD11 LEU A 6 3.081 -2.991 -9.558 1.00 5.14 H new ATOM 0 HD12 LEU A 6 1.923 -4.003 -8.662 1.00 5.14 H new ATOM 0 HD13 LEU A 6 2.207 -2.319 -8.161 1.00 5.14 H new ATOM 0 HD21 LEU A 6 5.255 -2.401 -8.564 1.00 42.13 H new ATOM 0 HD22 LEU A 6 4.461 -1.705 -7.132 1.00 42.13 H new ATOM 0 HD23 LEU A 6 5.689 -2.978 -6.937 1.00 42.13 H new ATOM 102 N CYS A 7 3.479 -5.448 -3.002 1.00 62.44 N ATOM 103 CA CYS A 7 3.159 -5.387 -1.536 1.00 24.03 C ATOM 104 C CYS A 7 4.450 -5.295 -0.721 1.00 42.24 C ATOM 105 O CYS A 7 4.459 -4.829 0.400 1.00 35.31 O ATOM 106 CB CYS A 7 2.463 -6.670 -1.038 1.00 23.23 C ATOM 107 SG CYS A 7 0.686 -6.921 -1.394 1.00 62.01 S ATOM 0 H CYS A 7 3.462 -6.389 -3.396 1.00 62.44 H new ATOM 0 HA CYS A 7 2.512 -4.519 -1.407 1.00 24.03 H new ATOM 0 HB2 CYS A 7 3.004 -7.519 -1.456 1.00 23.23 H new ATOM 0 HB3 CYS A 7 2.589 -6.712 0.044 1.00 23.23 H new ATOM 112 N ASP A 8 5.519 -5.759 -1.311 1.00 24.12 N ATOM 113 CA ASP A 8 6.824 -5.881 -0.672 1.00 15.14 C ATOM 114 C ASP A 8 7.596 -4.580 -0.724 1.00 11.12 C ATOM 115 O ASP A 8 8.585 -4.369 -0.028 1.00 1.44 O ATOM 116 CB ASP A 8 7.620 -6.949 -1.461 1.00 63.11 C ATOM 117 CG ASP A 8 9.018 -7.195 -0.937 1.00 23.22 C ATOM 118 OD1 ASP A 8 9.180 -7.901 0.076 1.00 34.44 O ATOM 119 OD2 ASP A 8 9.985 -6.705 -1.553 1.00 1.24 O ATOM 0 H ASP A 8 5.517 -6.076 -2.281 1.00 24.12 H new ATOM 0 HA ASP A 8 6.686 -6.151 0.375 1.00 15.14 H new ATOM 0 HB2 ASP A 8 7.066 -7.888 -1.440 1.00 63.11 H new ATOM 0 HB3 ASP A 8 7.684 -6.640 -2.504 1.00 63.11 H new ATOM 124 N LEU A 9 7.073 -3.689 -1.519 1.00 54.53 N ATOM 125 CA LEU A 9 7.623 -2.389 -1.765 1.00 22.10 C ATOM 126 C LEU A 9 7.325 -1.481 -0.570 1.00 45.12 C ATOM 127 O LEU A 9 6.173 -1.388 -0.140 1.00 65.54 O ATOM 128 CB LEU A 9 6.951 -1.836 -3.030 1.00 12.21 C ATOM 129 CG LEU A 9 7.436 -0.485 -3.552 1.00 45.12 C ATOM 130 CD1 LEU A 9 8.893 -0.560 -3.966 1.00 73.21 C ATOM 131 CD2 LEU A 9 6.582 -0.047 -4.722 1.00 43.23 C ATOM 0 H LEU A 9 6.211 -3.859 -2.037 1.00 54.53 H new ATOM 0 HA LEU A 9 8.703 -2.438 -1.902 1.00 22.10 H new ATOM 0 HB2 LEU A 9 7.077 -2.570 -3.826 1.00 12.21 H new ATOM 0 HB3 LEU A 9 5.881 -1.757 -2.836 1.00 12.21 H new ATOM 0 HG LEU A 9 7.346 0.248 -2.751 1.00 45.12 H new ATOM 0 HD11 LEU A 9 9.217 0.413 -4.335 1.00 73.21 H new ATOM 0 HD12 LEU A 9 9.501 -0.844 -3.107 1.00 73.21 H new ATOM 0 HD13 LEU A 9 9.009 -1.304 -4.754 1.00 73.21 H new ATOM 0 HD21 LEU A 9 6.934 0.917 -5.089 1.00 43.23 H new ATOM 0 HD22 LEU A 9 6.652 -0.786 -5.520 1.00 43.23 H new ATOM 0 HD23 LEU A 9 5.544 0.044 -4.401 1.00 43.23 H new ATOM 143 N PRO A 10 8.379 -0.832 -0.009 1.00 10.31 N ATOM 144 CA PRO A 10 8.263 0.110 1.124 1.00 51.52 C ATOM 145 C PRO A 10 7.273 1.248 0.824 1.00 63.42 C ATOM 146 O PRO A 10 6.906 1.511 -0.333 1.00 52.22 O ATOM 147 CB PRO A 10 9.688 0.669 1.267 1.00 72.35 C ATOM 148 CG PRO A 10 10.386 0.302 0.007 1.00 45.34 C ATOM 149 CD PRO A 10 9.777 -0.985 -0.428 1.00 14.02 C ATOM 0 HA PRO A 10 7.888 -0.374 2.026 1.00 51.52 H new ATOM 0 HB2 PRO A 10 9.673 1.750 1.407 1.00 72.35 H new ATOM 0 HB3 PRO A 10 10.192 0.242 2.134 1.00 72.35 H new ATOM 0 HG2 PRO A 10 10.256 1.073 -0.752 1.00 45.34 H new ATOM 0 HG3 PRO A 10 11.458 0.193 0.170 1.00 45.34 H new ATOM 0 HD2 PRO A 10 9.864 -1.132 -1.505 1.00 14.02 H new ATOM 0 HD3 PRO A 10 10.253 -1.841 0.050 1.00 14.02 H new ATOM 157 N ALA A 11 6.928 1.969 1.885 1.00 44.31 N ATOM 158 CA ALA A 11 6.122 3.155 1.804 1.00 74.42 C ATOM 159 C ALA A 11 7.002 4.262 1.289 1.00 4.33 C ATOM 160 O ALA A 11 8.051 4.572 1.897 1.00 11.20 O ATOM 161 CB ALA A 11 5.660 3.528 3.199 1.00 35.23 C ATOM 0 H ALA A 11 7.211 1.732 2.836 1.00 44.31 H new ATOM 0 HA ALA A 11 5.261 2.996 1.155 1.00 74.42 H new ATOM 0 HB1 ALA A 11 5.047 4.428 3.151 1.00 35.23 H new ATOM 0 HB2 ALA A 11 5.073 2.711 3.619 1.00 35.23 H new ATOM 0 HB3 ALA A 11 6.528 3.714 3.832 1.00 35.23 H new ATOM 167 N ASP A 12 6.616 4.841 0.206 1.00 51.15 N ATOM 168 CA ASP A 12 7.360 5.950 -0.316 1.00 13.44 C ATOM 169 C ASP A 12 6.472 7.159 -0.257 1.00 21.41 C ATOM 170 O ASP A 12 5.308 7.078 -0.605 1.00 12.23 O ATOM 171 CB ASP A 12 7.863 5.717 -1.734 1.00 41.11 C ATOM 172 CG ASP A 12 8.847 6.778 -2.169 1.00 44.11 C ATOM 173 OD1 ASP A 12 8.446 7.881 -2.545 1.00 31.13 O ATOM 174 OD2 ASP A 12 10.069 6.535 -2.103 1.00 21.21 O ATOM 0 H ASP A 12 5.796 4.573 -0.338 1.00 51.15 H new ATOM 0 HA ASP A 12 8.255 6.089 0.290 1.00 13.44 H new ATOM 0 HB2 ASP A 12 8.337 4.737 -1.794 1.00 41.11 H new ATOM 0 HB3 ASP A 12 7.017 5.704 -2.421 1.00 41.11 H new ATOM 179 N SER A 13 6.985 8.242 0.175 1.00 11.11 N ATOM 180 CA SER A 13 6.175 9.396 0.442 1.00 31.54 C ATOM 181 C SER A 13 6.067 10.303 -0.768 1.00 22.32 C ATOM 182 O SER A 13 5.128 11.088 -0.897 1.00 5.21 O ATOM 183 CB SER A 13 6.733 10.143 1.635 1.00 43.11 C ATOM 184 OG SER A 13 6.876 9.261 2.755 1.00 60.40 O ATOM 0 H SER A 13 7.980 8.370 0.359 1.00 11.11 H new ATOM 0 HA SER A 13 5.164 9.059 0.672 1.00 31.54 H new ATOM 0 HB2 SER A 13 7.700 10.577 1.380 1.00 43.11 H new ATOM 0 HB3 SER A 13 6.072 10.969 1.897 1.00 43.11 H new ATOM 0 HG SER A 13 7.239 9.757 3.518 1.00 60.40 H new ATOM 190 N GLY A 14 6.989 10.131 -1.694 1.00 34.32 N ATOM 191 CA GLY A 14 7.148 11.111 -2.736 1.00 2.22 C ATOM 192 C GLY A 14 7.683 12.411 -2.136 1.00 10.31 C ATOM 193 O GLY A 14 7.718 12.567 -0.909 1.00 33.43 O ATOM 0 H GLY A 14 7.626 9.336 -1.743 1.00 34.32 H new ATOM 0 HA2 GLY A 14 7.834 10.740 -3.497 1.00 2.22 H new ATOM 0 HA3 GLY A 14 6.193 11.292 -3.229 1.00 2.22 H new ATOM 197 N SER A 15 8.135 13.321 -2.910 1.00 2.22 N ATOM 198 CA SER A 15 8.621 14.554 -2.360 1.00 72.52 C ATOM 199 C SER A 15 7.811 15.745 -2.856 1.00 11.33 C ATOM 200 O SER A 15 8.339 16.854 -3.019 1.00 53.10 O ATOM 201 CB SER A 15 10.127 14.682 -2.493 1.00 51.12 C ATOM 202 OG SER A 15 10.538 14.264 -3.798 1.00 1.23 O ATOM 0 H SER A 15 8.185 13.249 -3.926 1.00 2.22 H new ATOM 0 HA SER A 15 8.456 14.545 -1.283 1.00 72.52 H new ATOM 0 HB2 SER A 15 10.430 15.715 -2.320 1.00 51.12 H new ATOM 0 HB3 SER A 15 10.621 14.074 -1.735 1.00 51.12 H new ATOM 0 HG SER A 15 11.511 14.351 -3.878 1.00 1.23 H new ATOM 208 N GLY A 16 6.526 15.496 -3.105 1.00 14.10 N ATOM 209 CA GLY A 16 5.664 16.478 -3.713 1.00 73.42 C ATOM 210 C GLY A 16 5.331 17.653 -2.834 1.00 24.14 C ATOM 211 O GLY A 16 5.876 17.799 -1.741 1.00 73.41 O ATOM 0 H GLY A 16 6.067 14.611 -2.889 1.00 14.10 H new ATOM 0 HA2 GLY A 16 6.139 16.845 -4.623 1.00 73.42 H new ATOM 0 HA3 GLY A 16 4.736 15.991 -4.013 1.00 73.42 H new ATOM 215 N THR A 17 4.437 18.474 -3.276 1.00 45.05 N ATOM 216 CA THR A 17 4.072 19.646 -2.559 1.00 32.44 C ATOM 217 C THR A 17 2.738 19.445 -1.785 1.00 54.41 C ATOM 218 O THR A 17 2.433 20.179 -0.842 1.00 65.11 O ATOM 219 CB THR A 17 3.991 20.867 -3.538 1.00 33.05 C ATOM 220 OG1 THR A 17 3.750 22.100 -2.836 1.00 21.30 O ATOM 221 CG2 THR A 17 2.920 20.662 -4.608 1.00 20.11 C ATOM 0 H THR A 17 3.935 18.347 -4.155 1.00 45.05 H new ATOM 0 HA THR A 17 4.841 19.852 -1.815 1.00 32.44 H new ATOM 0 HB THR A 17 4.962 20.934 -4.028 1.00 33.05 H new ATOM 0 HG1 THR A 17 3.707 22.839 -3.478 1.00 21.30 H new ATOM 0 HG21 THR A 17 2.894 21.529 -5.268 1.00 20.11 H new ATOM 0 HG22 THR A 17 3.153 19.770 -5.190 1.00 20.11 H new ATOM 0 HG23 THR A 17 1.948 20.540 -4.131 1.00 20.11 H new ATOM 229 N LYS A 18 1.962 18.412 -2.143 1.00 14.03 N ATOM 230 CA LYS A 18 0.609 18.181 -1.655 1.00 3.20 C ATOM 231 C LYS A 18 0.725 17.085 -0.561 1.00 72.41 C ATOM 232 O LYS A 18 1.709 16.347 -0.545 1.00 73.23 O ATOM 233 CB LYS A 18 -0.240 17.706 -2.900 1.00 12.11 C ATOM 234 CG LYS A 18 -1.763 17.494 -2.740 1.00 30.25 C ATOM 235 CD LYS A 18 -2.128 16.230 -1.973 1.00 52.31 C ATOM 236 CE LYS A 18 -3.633 16.049 -1.880 1.00 4.03 C ATOM 237 NZ LYS A 18 -4.238 15.590 -3.151 1.00 33.42 N ATOM 0 H LYS A 18 2.275 17.697 -2.800 1.00 14.03 H new ATOM 0 HA LYS A 18 0.127 19.058 -1.222 1.00 3.20 H new ATOM 0 HB2 LYS A 18 -0.093 18.437 -3.695 1.00 12.11 H new ATOM 0 HB3 LYS A 18 0.187 16.766 -3.248 1.00 12.11 H new ATOM 0 HG2 LYS A 18 -2.189 18.356 -2.226 1.00 30.25 H new ATOM 0 HG3 LYS A 18 -2.221 17.454 -3.728 1.00 30.25 H new ATOM 0 HD2 LYS A 18 -1.686 15.364 -2.466 1.00 52.31 H new ATOM 0 HD3 LYS A 18 -1.704 16.277 -0.970 1.00 52.31 H new ATOM 0 HE2 LYS A 18 -3.859 15.328 -1.095 1.00 4.03 H new ATOM 0 HE3 LYS A 18 -4.090 16.994 -1.586 1.00 4.03 H new ATOM 0 HZ1 LYS A 18 -5.016 16.228 -3.416 1.00 33.42 H new ATOM 0 HZ2 LYS A 18 -3.517 15.594 -3.900 1.00 33.42 H new ATOM 0 HZ3 LYS A 18 -4.607 14.625 -3.031 1.00 33.42 H new ATOM 251 N ALA A 19 -0.218 17.017 0.356 1.00 41.53 N ATOM 252 CA ALA A 19 -0.200 16.011 1.425 1.00 24.35 C ATOM 253 C ALA A 19 -1.439 15.127 1.330 1.00 60.11 C ATOM 254 O ALA A 19 -2.573 15.643 1.336 1.00 60.32 O ATOM 255 CB ALA A 19 -0.119 16.688 2.783 1.00 34.11 C ATOM 0 H ALA A 19 -1.018 17.648 0.391 1.00 41.53 H new ATOM 0 HA ALA A 19 0.682 15.381 1.307 1.00 24.35 H new ATOM 0 HB1 ALA A 19 -0.106 15.931 3.567 1.00 34.11 H new ATOM 0 HB2 ALA A 19 0.792 17.283 2.839 1.00 34.11 H new ATOM 0 HB3 ALA A 19 -0.985 17.336 2.919 1.00 34.11 H new ATOM 261 N GLU A 20 -1.258 13.828 1.224 1.00 42.32 N ATOM 262 CA GLU A 20 -2.393 12.956 1.024 1.00 11.41 C ATOM 263 C GLU A 20 -2.241 11.613 1.751 1.00 50.10 C ATOM 264 O GLU A 20 -1.192 10.970 1.746 1.00 21.42 O ATOM 265 CB GLU A 20 -2.627 12.752 -0.486 1.00 21.11 C ATOM 266 CG GLU A 20 -3.872 11.961 -0.856 1.00 15.41 C ATOM 267 CD GLU A 20 -4.063 11.853 -2.352 1.00 64.02 C ATOM 268 OE1 GLU A 20 -4.368 12.883 -3.011 1.00 52.33 O ATOM 269 OE2 GLU A 20 -3.937 10.739 -2.908 1.00 0.40 O ATOM 0 H GLU A 20 -0.353 13.360 1.272 1.00 42.32 H new ATOM 0 HA GLU A 20 -3.267 13.438 1.462 1.00 11.41 H new ATOM 0 HB2 GLU A 20 -2.685 13.731 -0.962 1.00 21.11 H new ATOM 0 HB3 GLU A 20 -1.758 12.245 -0.905 1.00 21.11 H new ATOM 0 HG2 GLU A 20 -3.804 10.961 -0.428 1.00 15.41 H new ATOM 0 HG3 GLU A 20 -4.747 12.438 -0.414 1.00 15.41 H new ATOM 276 N LYS A 21 -3.328 11.218 2.378 1.00 43.14 N ATOM 277 CA LYS A 21 -3.347 10.074 3.253 1.00 51.31 C ATOM 278 C LYS A 21 -3.656 8.836 2.448 1.00 42.11 C ATOM 279 O LYS A 21 -4.798 8.665 2.004 1.00 44.31 O ATOM 280 CB LYS A 21 -4.432 10.325 4.346 1.00 13.43 C ATOM 281 CG LYS A 21 -4.557 9.281 5.477 1.00 41.20 C ATOM 282 CD LYS A 21 -5.306 8.008 5.071 1.00 34.03 C ATOM 283 CE LYS A 21 -6.778 8.280 4.787 1.00 64.12 C ATOM 284 NZ LYS A 21 -7.495 7.055 4.396 1.00 63.43 N ATOM 0 H LYS A 21 -4.229 11.688 2.292 1.00 43.14 H new ATOM 0 HA LYS A 21 -2.380 9.927 3.734 1.00 51.31 H new ATOM 0 HB2 LYS A 21 -4.232 11.294 4.803 1.00 13.43 H new ATOM 0 HB3 LYS A 21 -5.399 10.401 3.849 1.00 13.43 H new ATOM 0 HG2 LYS A 21 -3.558 9.009 5.818 1.00 41.20 H new ATOM 0 HG3 LYS A 21 -5.070 9.737 6.324 1.00 41.20 H new ATOM 0 HD2 LYS A 21 -4.839 7.579 4.185 1.00 34.03 H new ATOM 0 HD3 LYS A 21 -5.221 7.267 5.866 1.00 34.03 H new ATOM 0 HE2 LYS A 21 -7.246 8.708 5.673 1.00 64.12 H new ATOM 0 HE3 LYS A 21 -6.864 9.021 3.992 1.00 64.12 H new ATOM 0 HZ1 LYS A 21 -8.493 7.281 4.211 1.00 63.43 H new ATOM 0 HZ2 LYS A 21 -7.064 6.660 3.536 1.00 63.43 H new ATOM 0 HZ3 LYS A 21 -7.435 6.357 5.165 1.00 63.43 H new ATOM 298 N ARG A 22 -2.702 7.971 2.224 1.00 11.13 N ATOM 299 CA ARG A 22 -2.993 6.785 1.472 1.00 41.23 C ATOM 300 C ARG A 22 -2.590 5.500 2.170 1.00 4.52 C ATOM 301 O ARG A 22 -2.119 5.604 3.309 1.00 54.21 O ATOM 302 CB ARG A 22 -2.361 6.870 0.062 1.00 64.13 C ATOM 303 CG ARG A 22 -3.023 7.923 -0.834 1.00 33.53 C ATOM 304 CD ARG A 22 -4.486 7.567 -1.072 1.00 51.30 C ATOM 305 NE ARG A 22 -5.260 8.642 -1.695 1.00 14.23 N ATOM 306 CZ ARG A 22 -6.582 8.807 -1.513 1.00 41.13 C ATOM 307 NH1 ARG A 22 -7.212 8.114 -0.563 1.00 35.25 N ATOM 308 NH2 ARG A 22 -7.257 9.692 -2.230 1.00 64.02 N ATOM 0 H ARG A 22 -1.738 8.063 2.544 1.00 11.13 H new ATOM 0 HA ARG A 22 -4.078 6.742 1.381 1.00 41.23 H new ATOM 0 HB2 ARG A 22 -1.300 7.101 0.160 1.00 64.13 H new ATOM 0 HB3 ARG A 22 -2.432 5.895 -0.420 1.00 64.13 H new ATOM 0 HG2 ARG A 22 -2.952 8.905 -0.367 1.00 33.53 H new ATOM 0 HG3 ARG A 22 -2.496 7.984 -1.786 1.00 33.53 H new ATOM 0 HD2 ARG A 22 -4.537 6.681 -1.705 1.00 51.30 H new ATOM 0 HD3 ARG A 22 -4.946 7.305 -0.119 1.00 51.30 H new ATOM 0 HE ARG A 22 -4.770 9.301 -2.300 1.00 14.23 H new ATOM 0 HH11 ARG A 22 -6.691 7.461 0.023 1.00 35.25 H new ATOM 0 HH12 ARG A 22 -8.215 8.237 -0.422 1.00 35.25 H new ATOM 0 HH21 ARG A 22 -6.774 10.257 -2.929 1.00 64.02 H new ATOM 0 HH22 ARG A 22 -8.260 9.809 -2.084 1.00 64.02 H new ATOM 322 N ILE A 23 -2.707 4.332 1.617 1.00 74.41 N ATOM 323 CA ILE A 23 -2.442 3.121 2.360 1.00 41.32 C ATOM 324 C ILE A 23 -1.586 2.130 1.554 1.00 62.53 C ATOM 325 O ILE A 23 -1.783 1.962 0.358 1.00 61.21 O ATOM 326 CB ILE A 23 -3.804 2.509 2.924 1.00 43.52 C ATOM 327 CG1 ILE A 23 -3.646 1.135 3.618 1.00 12.04 C ATOM 328 CG2 ILE A 23 -4.900 2.461 1.860 1.00 32.21 C ATOM 329 CD1 ILE A 23 -3.491 -0.034 2.670 1.00 33.50 C ATOM 0 H ILE A 23 -2.986 4.183 0.647 1.00 74.41 H new ATOM 0 HA ILE A 23 -1.832 3.362 3.230 1.00 41.32 H new ATOM 0 HB ILE A 23 -4.113 3.205 3.704 1.00 43.52 H new ATOM 0 HG12 ILE A 23 -2.776 1.172 4.274 1.00 12.04 H new ATOM 0 HG13 ILE A 23 -4.516 0.960 4.251 1.00 12.04 H new ATOM 0 HG21 ILE A 23 -5.807 2.037 2.291 1.00 32.21 H new ATOM 0 HG22 ILE A 23 -5.105 3.470 1.503 1.00 32.21 H new ATOM 0 HG23 ILE A 23 -4.571 1.841 1.026 1.00 32.21 H new ATOM 0 HD11 ILE A 23 -3.386 -0.956 3.243 1.00 33.50 H new ATOM 0 HD12 ILE A 23 -4.371 -0.102 2.030 1.00 33.50 H new ATOM 0 HD13 ILE A 23 -2.604 0.113 2.054 1.00 33.50 H new ATOM 341 N TYR A 24 -0.621 1.526 2.222 1.00 31.40 N ATOM 342 CA TYR A 24 0.247 0.543 1.599 1.00 43.50 C ATOM 343 C TYR A 24 0.207 -0.743 2.445 1.00 31.13 C ATOM 344 O TYR A 24 -0.017 -0.688 3.673 1.00 44.41 O ATOM 345 CB TYR A 24 1.715 1.048 1.543 1.00 23.03 C ATOM 346 CG TYR A 24 2.398 1.196 2.897 1.00 14.23 C ATOM 347 CD1 TYR A 24 2.153 2.275 3.724 1.00 75.11 C ATOM 348 CD2 TYR A 24 3.289 0.233 3.340 1.00 1.15 C ATOM 349 CE1 TYR A 24 2.766 2.393 4.948 1.00 45.13 C ATOM 350 CE2 TYR A 24 3.906 0.342 4.562 1.00 61.25 C ATOM 351 CZ TYR A 24 3.643 1.426 5.362 1.00 14.44 C ATOM 352 OH TYR A 24 4.258 1.535 6.588 1.00 34.52 O ATOM 0 H TYR A 24 -0.417 1.701 3.206 1.00 31.40 H new ATOM 0 HA TYR A 24 -0.100 0.363 0.581 1.00 43.50 H new ATOM 0 HB2 TYR A 24 2.298 0.358 0.933 1.00 23.03 H new ATOM 0 HB3 TYR A 24 1.732 2.013 1.037 1.00 23.03 H new ATOM 0 HD1 TYR A 24 1.465 3.042 3.402 1.00 75.11 H new ATOM 0 HD2 TYR A 24 3.503 -0.620 2.713 1.00 1.15 H new ATOM 0 HE1 TYR A 24 2.557 3.244 5.580 1.00 45.13 H new ATOM 0 HE2 TYR A 24 4.595 -0.422 4.892 1.00 61.25 H new ATOM 0 HH TYR A 24 3.671 2.018 7.206 1.00 34.52 H new ATOM 362 N TYR A 25 0.333 -1.869 1.798 1.00 73.15 N ATOM 363 CA TYR A 25 0.462 -3.107 2.550 1.00 75.13 C ATOM 364 C TYR A 25 1.844 -3.195 3.172 1.00 64.32 C ATOM 365 O TYR A 25 2.818 -3.330 2.445 1.00 23.34 O ATOM 366 CB TYR A 25 0.317 -4.295 1.579 1.00 45.51 C ATOM 367 CG TYR A 25 0.354 -5.665 2.257 1.00 53.13 C ATOM 368 CD1 TYR A 25 -0.785 -6.196 2.845 1.00 74.44 C ATOM 369 CD2 TYR A 25 1.521 -6.429 2.286 1.00 24.43 C ATOM 370 CE1 TYR A 25 -0.767 -7.447 3.436 1.00 0.42 C ATOM 371 CE2 TYR A 25 1.546 -7.678 2.881 1.00 13.42 C ATOM 372 CZ TYR A 25 0.401 -8.183 3.451 1.00 41.13 C ATOM 373 OH TYR A 25 0.411 -9.445 4.011 1.00 55.43 O ATOM 0 H TYR A 25 0.350 -1.966 0.783 1.00 73.15 H new ATOM 0 HA TYR A 25 -0.303 -3.131 3.326 1.00 75.13 H new ATOM 0 HB2 TYR A 25 -0.624 -4.195 1.038 1.00 45.51 H new ATOM 0 HB3 TYR A 25 1.117 -4.246 0.840 1.00 45.51 H new ATOM 0 HD1 TYR A 25 -1.701 -5.623 2.841 1.00 74.44 H new ATOM 0 HD2 TYR A 25 2.422 -6.038 1.836 1.00 24.43 H new ATOM 0 HE1 TYR A 25 -1.664 -7.847 3.884 1.00 0.42 H new ATOM 0 HE2 TYR A 25 2.460 -8.253 2.898 1.00 13.42 H new ATOM 0 HH TYR A 25 1.223 -9.919 3.734 1.00 55.43 H new ATOM 383 N ASN A 26 1.965 -3.029 4.473 1.00 2.23 N ATOM 384 CA ASN A 26 3.265 -3.203 5.123 1.00 63.15 C ATOM 385 C ASN A 26 3.632 -4.660 5.027 1.00 2.24 C ATOM 386 O ASN A 26 2.937 -5.521 5.556 1.00 52.43 O ATOM 387 CB ASN A 26 3.233 -2.867 6.588 1.00 43.54 C ATOM 388 CG ASN A 26 4.628 -2.610 7.121 1.00 61.42 C ATOM 389 OD1 ASN A 26 5.329 -3.538 7.515 1.00 43.13 O ATOM 390 ND2 ASN A 26 5.038 -1.369 7.159 1.00 2.43 N ATOM 0 H ASN A 26 1.200 -2.778 5.099 1.00 2.23 H new ATOM 0 HA ASN A 26 3.972 -2.538 4.627 1.00 63.15 H new ATOM 0 HB2 ASN A 26 2.611 -1.986 6.748 1.00 43.54 H new ATOM 0 HB3 ASN A 26 2.774 -3.686 7.142 1.00 43.54 H new ATOM 0 HD21 ASN A 26 5.965 -1.149 7.524 1.00 2.43 H new ATOM 0 HD22 ASN A 26 4.431 -0.621 6.824 1.00 2.43 H new ATOM 397 N SER A 27 4.722 -4.917 4.364 1.00 61.12 N ATOM 398 CA SER A 27 5.132 -6.261 4.114 1.00 61.30 C ATOM 399 C SER A 27 5.629 -6.969 5.384 1.00 0.53 C ATOM 400 O SER A 27 5.293 -8.122 5.634 1.00 42.34 O ATOM 401 CB SER A 27 6.159 -6.298 2.994 1.00 52.34 C ATOM 402 OG SER A 27 7.243 -5.426 3.292 1.00 21.21 O ATOM 0 H SER A 27 5.345 -4.204 3.985 1.00 61.12 H new ATOM 0 HA SER A 27 4.256 -6.823 3.788 1.00 61.30 H new ATOM 0 HB2 SER A 27 6.527 -7.315 2.862 1.00 52.34 H new ATOM 0 HB3 SER A 27 5.693 -6.003 2.054 1.00 52.34 H new ATOM 0 HG SER A 27 7.899 -5.459 2.565 1.00 21.21 H new ATOM 408 N ALA A 28 6.399 -6.250 6.199 1.00 24.25 N ATOM 409 CA ALA A 28 7.010 -6.797 7.406 1.00 50.23 C ATOM 410 C ALA A 28 5.973 -6.992 8.510 1.00 35.40 C ATOM 411 O ALA A 28 6.020 -7.951 9.280 1.00 13.34 O ATOM 412 CB ALA A 28 8.087 -5.841 7.896 1.00 72.12 C ATOM 0 H ALA A 28 6.617 -5.267 6.038 1.00 24.25 H new ATOM 0 HA ALA A 28 7.442 -7.768 7.164 1.00 50.23 H new ATOM 0 HB1 ALA A 28 8.548 -6.244 8.798 1.00 72.12 H new ATOM 0 HB2 ALA A 28 8.846 -5.721 7.123 1.00 72.12 H new ATOM 0 HB3 ALA A 28 7.640 -4.872 8.119 1.00 72.12 H new ATOM 418 N ARG A 29 5.059 -6.037 8.594 1.00 71.44 N ATOM 419 CA ARG A 29 3.971 -6.119 9.569 1.00 54.05 C ATOM 420 C ARG A 29 2.884 -7.043 9.080 1.00 3.45 C ATOM 421 O ARG A 29 2.039 -7.482 9.857 1.00 42.04 O ATOM 422 CB ARG A 29 3.440 -4.747 10.052 1.00 73.33 C ATOM 423 CG ARG A 29 4.328 -4.094 11.118 1.00 74.04 C ATOM 424 CD ARG A 29 5.720 -3.774 10.602 1.00 41.10 C ATOM 425 NE ARG A 29 6.693 -3.601 11.677 1.00 21.32 N ATOM 426 CZ ARG A 29 7.873 -2.979 11.548 1.00 12.22 C ATOM 427 NH1 ARG A 29 8.156 -2.293 10.448 1.00 75.52 N ATOM 428 NH2 ARG A 29 8.757 -3.031 12.522 1.00 10.34 N ATOM 0 H ARG A 29 5.044 -5.203 8.007 1.00 71.44 H new ATOM 0 HA ARG A 29 4.397 -6.557 10.472 1.00 54.05 H new ATOM 0 HB2 ARG A 29 3.357 -4.076 9.197 1.00 73.33 H new ATOM 0 HB3 ARG A 29 2.435 -4.875 10.455 1.00 73.33 H new ATOM 0 HG2 ARG A 29 3.854 -3.177 11.468 1.00 74.04 H new ATOM 0 HG3 ARG A 29 4.407 -4.760 11.977 1.00 74.04 H new ATOM 0 HD2 ARG A 29 6.052 -4.576 9.943 1.00 41.10 H new ATOM 0 HD3 ARG A 29 5.681 -2.864 10.003 1.00 41.10 H new ATOM 0 HE ARG A 29 6.457 -3.982 12.593 1.00 21.32 H new ATOM 0 HH11 ARG A 29 7.473 -2.236 9.693 1.00 75.52 H new ATOM 0 HH12 ARG A 29 9.057 -1.822 10.358 1.00 75.52 H new ATOM 0 HH21 ARG A 29 8.544 -3.545 13.377 1.00 10.34 H new ATOM 0 HH22 ARG A 29 9.655 -2.557 12.422 1.00 10.34 H new ATOM 442 N LYS A 30 2.940 -7.352 7.773 1.00 24.10 N ATOM 443 CA LYS A 30 1.900 -8.110 7.058 1.00 51.23 C ATOM 444 C LYS A 30 0.506 -7.425 7.248 1.00 5.22 C ATOM 445 O LYS A 30 -0.553 -8.056 7.186 1.00 33.22 O ATOM 446 CB LYS A 30 1.948 -9.597 7.533 1.00 72.34 C ATOM 447 CG LYS A 30 0.996 -10.556 6.842 1.00 71.34 C ATOM 448 CD LYS A 30 1.346 -12.009 7.129 1.00 32.00 C ATOM 449 CE LYS A 30 1.262 -12.361 8.598 1.00 12.03 C ATOM 450 NZ LYS A 30 1.685 -13.756 8.832 1.00 33.33 N ATOM 0 H LYS A 30 3.720 -7.078 7.176 1.00 24.10 H new ATOM 0 HA LYS A 30 2.081 -8.111 5.983 1.00 51.23 H new ATOM 0 HB2 LYS A 30 2.964 -9.967 7.397 1.00 72.34 H new ATOM 0 HB3 LYS A 30 1.741 -9.621 8.603 1.00 72.34 H new ATOM 0 HG2 LYS A 30 -0.023 -10.356 7.172 1.00 71.34 H new ATOM 0 HG3 LYS A 30 1.023 -10.382 5.766 1.00 71.34 H new ATOM 0 HD2 LYS A 30 0.673 -12.656 6.567 1.00 32.00 H new ATOM 0 HD3 LYS A 30 2.355 -12.211 6.770 1.00 32.00 H new ATOM 0 HE2 LYS A 30 1.893 -11.684 9.175 1.00 12.03 H new ATOM 0 HE3 LYS A 30 0.240 -12.223 8.951 1.00 12.03 H new ATOM 0 HZ1 LYS A 30 1.619 -13.973 9.847 1.00 33.33 H new ATOM 0 HZ2 LYS A 30 1.067 -14.400 8.299 1.00 33.33 H new ATOM 0 HZ3 LYS A 30 2.668 -13.878 8.515 1.00 33.33 H new ATOM 464 N GLN A 31 0.533 -6.107 7.424 1.00 75.51 N ATOM 465 CA GLN A 31 -0.623 -5.322 7.776 1.00 10.14 C ATOM 466 C GLN A 31 -0.728 -4.043 6.986 1.00 65.03 C ATOM 467 O GLN A 31 0.265 -3.379 6.714 1.00 71.34 O ATOM 468 CB GLN A 31 -0.517 -4.984 9.268 1.00 32.20 C ATOM 469 CG GLN A 31 -1.611 -4.080 9.804 1.00 33.15 C ATOM 470 CD GLN A 31 -1.389 -3.707 11.248 1.00 51.21 C ATOM 471 OE1 GLN A 31 -0.256 -3.631 11.718 1.00 25.04 O ATOM 472 NE2 GLN A 31 -2.450 -3.448 11.950 1.00 24.51 N ATOM 0 H GLN A 31 1.383 -5.553 7.321 1.00 75.51 H new ATOM 0 HA GLN A 31 -1.515 -5.906 7.548 1.00 10.14 H new ATOM 0 HB2 GLN A 31 -0.525 -5.914 9.836 1.00 32.20 H new ATOM 0 HB3 GLN A 31 0.447 -4.508 9.449 1.00 32.20 H new ATOM 0 HG2 GLN A 31 -1.659 -3.174 9.200 1.00 33.15 H new ATOM 0 HG3 GLN A 31 -2.574 -4.580 9.704 1.00 33.15 H new ATOM 0 HE21 GLN A 31 -3.374 -3.522 11.524 1.00 24.51 H new ATOM 0 HE22 GLN A 31 -2.360 -3.170 12.927 1.00 24.51 H new ATOM 481 N CYS A 32 -1.928 -3.721 6.592 1.00 14.14 N ATOM 482 CA CYS A 32 -2.104 -2.565 5.777 1.00 11.33 C ATOM 483 C CYS A 32 -1.966 -1.301 6.627 1.00 12.33 C ATOM 484 O CYS A 32 -2.618 -1.203 7.677 1.00 53.02 O ATOM 485 CB CYS A 32 -3.488 -2.628 5.119 1.00 21.22 C ATOM 486 SG CYS A 32 -3.636 -3.912 3.816 1.00 44.13 S ATOM 0 H CYS A 32 -2.780 -4.234 6.819 1.00 14.14 H new ATOM 0 HA CYS A 32 -1.339 -2.536 5.001 1.00 11.33 H new ATOM 0 HB2 CYS A 32 -4.237 -2.817 5.888 1.00 21.22 H new ATOM 0 HB3 CYS A 32 -3.717 -1.655 4.684 1.00 21.22 H new ATOM 491 N LEU A 33 -1.176 -0.348 6.209 1.00 25.40 N ATOM 492 CA LEU A 33 -0.870 0.821 7.006 1.00 20.30 C ATOM 493 C LEU A 33 -0.887 2.043 6.144 1.00 54.44 C ATOM 494 O LEU A 33 -0.663 1.996 4.945 1.00 1.55 O ATOM 495 CB LEU A 33 0.526 0.678 7.651 1.00 61.13 C ATOM 496 CG LEU A 33 0.699 -0.435 8.695 1.00 41.31 C ATOM 497 CD1 LEU A 33 2.135 -0.488 9.176 1.00 21.31 C ATOM 498 CD2 LEU A 33 -0.236 -0.212 9.875 1.00 22.43 C ATOM 0 H LEU A 33 -0.720 -0.357 5.297 1.00 25.40 H new ATOM 0 HA LEU A 33 -1.622 0.913 7.789 1.00 20.30 H new ATOM 0 HB2 LEU A 33 1.252 0.512 6.855 1.00 61.13 H new ATOM 0 HB3 LEU A 33 0.781 1.627 8.122 1.00 61.13 H new ATOM 0 HG LEU A 33 0.448 -1.386 8.225 1.00 41.31 H new ATOM 0 HD11 LEU A 33 2.242 -1.282 9.915 1.00 21.31 H new ATOM 0 HD12 LEU A 33 2.794 -0.688 8.331 1.00 21.31 H new ATOM 0 HD13 LEU A 33 2.403 0.467 9.628 1.00 21.31 H new ATOM 0 HD21 LEU A 33 -0.099 -1.011 10.604 1.00 22.43 H new ATOM 0 HD22 LEU A 33 -0.011 0.747 10.341 1.00 22.43 H new ATOM 0 HD23 LEU A 33 -1.269 -0.213 9.526 1.00 22.43 H new ATOM 510 N ARG A 34 -1.185 3.116 6.797 1.00 53.43 N ATOM 511 CA ARG A 34 -1.265 4.406 6.186 1.00 61.04 C ATOM 512 C ARG A 34 0.088 5.072 6.043 1.00 21.23 C ATOM 513 O ARG A 34 0.954 4.953 6.915 1.00 63.31 O ATOM 514 CB ARG A 34 -2.236 5.320 7.006 1.00 5.05 C ATOM 515 CG ARG A 34 -2.353 6.776 6.504 1.00 61.22 C ATOM 516 CD ARG A 34 -1.292 7.711 7.108 1.00 52.42 C ATOM 517 NE ARG A 34 -1.152 8.972 6.347 1.00 41.24 N ATOM 518 CZ ARG A 34 -1.200 10.204 6.885 1.00 21.11 C ATOM 519 NH1 ARG A 34 -1.570 10.361 8.146 1.00 10.02 N ATOM 520 NH2 ARG A 34 -0.916 11.279 6.152 1.00 43.45 N ATOM 0 H ARG A 34 -1.385 3.123 7.797 1.00 53.43 H new ATOM 0 HA ARG A 34 -1.652 4.263 5.177 1.00 61.04 H new ATOM 0 HB2 ARG A 34 -3.228 4.869 6.996 1.00 5.05 H new ATOM 0 HB3 ARG A 34 -1.903 5.336 8.044 1.00 5.05 H new ATOM 0 HG2 ARG A 34 -2.262 6.788 5.418 1.00 61.22 H new ATOM 0 HG3 ARG A 34 -3.345 7.158 6.745 1.00 61.22 H new ATOM 0 HD2 ARG A 34 -1.559 7.940 8.140 1.00 52.42 H new ATOM 0 HD3 ARG A 34 -0.331 7.197 7.134 1.00 52.42 H new ATOM 0 HE ARG A 34 -1.008 8.902 5.340 1.00 41.24 H new ATOM 0 HH11 ARG A 34 -1.819 9.548 8.710 1.00 10.02 H new ATOM 0 HH12 ARG A 34 -1.606 11.295 8.554 1.00 10.02 H new ATOM 0 HH21 ARG A 34 -0.658 11.174 5.171 1.00 43.45 H new ATOM 0 HH22 ARG A 34 -0.956 12.208 6.572 1.00 43.45 H new ATOM 534 N PHE A 35 0.245 5.759 4.957 1.00 45.22 N ATOM 535 CA PHE A 35 1.422 6.561 4.699 1.00 3.24 C ATOM 536 C PHE A 35 0.945 7.806 4.008 1.00 22.32 C ATOM 537 O PHE A 35 -0.254 7.938 3.693 1.00 35.43 O ATOM 538 CB PHE A 35 2.472 5.826 3.826 1.00 72.54 C ATOM 539 CG PHE A 35 2.081 5.532 2.383 1.00 22.00 C ATOM 540 CD1 PHE A 35 0.929 4.842 2.059 1.00 54.32 C ATOM 541 CD2 PHE A 35 2.907 5.940 1.355 1.00 63.33 C ATOM 542 CE1 PHE A 35 0.612 4.572 0.742 1.00 43.11 C ATOM 543 CE2 PHE A 35 2.593 5.674 0.041 1.00 3.55 C ATOM 544 CZ PHE A 35 1.444 4.988 -0.265 1.00 31.10 C ATOM 0 H PHE A 35 -0.445 5.786 4.206 1.00 45.22 H new ATOM 0 HA PHE A 35 1.927 6.782 5.639 1.00 3.24 H new ATOM 0 HB2 PHE A 35 3.384 6.423 3.816 1.00 72.54 H new ATOM 0 HB3 PHE A 35 2.716 4.881 4.311 1.00 72.54 H new ATOM 0 HD1 PHE A 35 0.268 4.509 2.845 1.00 54.32 H new ATOM 0 HD2 PHE A 35 3.815 6.477 1.585 1.00 63.33 H new ATOM 0 HE1 PHE A 35 -0.293 4.032 0.505 1.00 43.11 H new ATOM 0 HE2 PHE A 35 3.251 6.005 -0.749 1.00 3.55 H new ATOM 0 HZ PHE A 35 1.197 4.777 -1.295 1.00 31.10 H new ATOM 554 N ASP A 36 1.821 8.720 3.828 1.00 43.20 N ATOM 555 CA ASP A 36 1.456 9.952 3.215 1.00 61.24 C ATOM 556 C ASP A 36 2.031 9.942 1.827 1.00 23.53 C ATOM 557 O ASP A 36 3.251 10.086 1.659 1.00 3.44 O ATOM 558 CB ASP A 36 1.934 11.125 4.067 1.00 54.30 C ATOM 559 CG ASP A 36 1.393 12.461 3.625 1.00 51.34 C ATOM 560 OD1 ASP A 36 0.199 12.742 3.878 1.00 43.15 O ATOM 561 OD2 ASP A 36 2.169 13.276 3.091 1.00 54.53 O ATOM 0 H ASP A 36 2.802 8.644 4.096 1.00 43.20 H new ATOM 0 HA ASP A 36 0.375 10.070 3.141 1.00 61.24 H new ATOM 0 HB2 ASP A 36 1.643 10.951 5.103 1.00 54.30 H new ATOM 0 HB3 ASP A 36 3.023 11.159 4.043 1.00 54.30 H new ATOM 566 N TYR A 37 1.205 9.749 0.846 1.00 0.14 N ATOM 567 CA TYR A 37 1.638 9.660 -0.511 1.00 5.40 C ATOM 568 C TYR A 37 1.368 11.038 -1.008 1.00 70.25 C ATOM 569 O TYR A 37 0.282 11.560 -0.778 1.00 2.12 O ATOM 570 CB TYR A 37 0.780 8.626 -1.251 1.00 72.44 C ATOM 571 CG TYR A 37 1.251 8.306 -2.650 1.00 51.13 C ATOM 572 CD1 TYR A 37 2.429 7.603 -2.824 1.00 24.03 C ATOM 573 CD2 TYR A 37 0.522 8.652 -3.778 1.00 50.24 C ATOM 574 CE1 TYR A 37 2.877 7.250 -4.067 1.00 4.34 C ATOM 575 CE2 TYR A 37 0.973 8.303 -5.043 1.00 44.51 C ATOM 576 CZ TYR A 37 2.158 7.595 -5.172 1.00 65.33 C ATOM 577 OH TYR A 37 2.619 7.216 -6.422 1.00 73.24 O ATOM 0 H TYR A 37 0.197 9.648 0.969 1.00 0.14 H new ATOM 0 HA TYR A 37 2.674 9.349 -0.645 1.00 5.40 H new ATOM 0 HB2 TYR A 37 0.761 7.705 -0.668 1.00 72.44 H new ATOM 0 HB3 TYR A 37 -0.245 8.993 -1.302 1.00 72.44 H new ATOM 0 HD1 TYR A 37 3.010 7.326 -1.957 1.00 24.03 H new ATOM 0 HD2 TYR A 37 -0.404 9.197 -3.671 1.00 50.24 H new ATOM 0 HE1 TYR A 37 3.800 6.698 -4.173 1.00 4.34 H new ATOM 0 HE2 TYR A 37 0.406 8.580 -5.919 1.00 44.51 H new ATOM 0 HH TYR A 37 3.119 6.377 -6.346 1.00 73.24 H new ATOM 587 N THR A 38 2.302 11.644 -1.663 1.00 51.50 N ATOM 588 CA THR A 38 2.029 13.004 -1.939 1.00 40.13 C ATOM 589 C THR A 38 1.560 13.325 -3.347 1.00 44.41 C ATOM 590 O THR A 38 0.775 14.270 -3.514 1.00 61.34 O ATOM 591 CB THR A 38 3.332 13.812 -1.675 1.00 61.10 C ATOM 592 OG1 THR A 38 4.445 13.203 -2.367 1.00 15.12 O ATOM 593 CG2 THR A 38 3.643 13.857 -0.182 1.00 13.22 C ATOM 0 H THR A 38 3.187 11.258 -1.991 1.00 51.50 H new ATOM 0 HA THR A 38 1.195 13.271 -1.289 1.00 40.13 H new ATOM 0 HB THR A 38 3.180 14.827 -2.043 1.00 61.10 H new ATOM 0 HG1 THR A 38 4.776 12.441 -1.847 1.00 15.12 H new ATOM 0 HG21 THR A 38 4.558 14.426 -0.018 1.00 13.22 H new ATOM 0 HG22 THR A 38 2.818 14.335 0.347 1.00 13.22 H new ATOM 0 HG23 THR A 38 3.775 12.842 0.193 1.00 13.22 H new ATOM 601 N GLY A 39 2.028 12.651 -4.390 1.00 32.34 N ATOM 602 CA GLY A 39 1.472 12.785 -5.719 1.00 14.51 C ATOM 603 C GLY A 39 2.454 13.325 -6.697 1.00 35.45 C ATOM 604 O GLY A 39 2.122 13.584 -7.856 1.00 15.25 O ATOM 0 H GLY A 39 2.807 11.995 -4.332 1.00 32.34 H new ATOM 0 HA2 GLY A 39 1.121 11.812 -6.062 1.00 14.51 H new ATOM 0 HA3 GLY A 39 0.603 13.442 -5.681 1.00 14.51 H new ATOM 608 N GLN A 40 3.655 13.487 -6.250 1.00 23.53 N ATOM 609 CA GLN A 40 4.802 13.805 -7.004 1.00 30.03 C ATOM 610 C GLN A 40 5.953 12.966 -6.512 1.00 22.12 C ATOM 611 O GLN A 40 6.381 13.106 -5.355 1.00 43.02 O ATOM 612 CB GLN A 40 5.151 15.275 -6.692 1.00 22.34 C ATOM 613 CG GLN A 40 6.344 15.804 -7.486 1.00 40.54 C ATOM 614 CD GLN A 40 6.149 15.671 -8.987 1.00 23.31 C ATOM 615 OE1 GLN A 40 6.509 14.660 -9.590 1.00 62.30 O ATOM 616 NE2 GLN A 40 5.562 16.662 -9.593 1.00 13.50 N ATOM 0 H GLN A 40 3.867 13.389 -5.257 1.00 23.53 H new ATOM 0 HA GLN A 40 4.626 13.635 -8.066 1.00 30.03 H new ATOM 0 HB2 GLN A 40 4.281 15.898 -6.901 1.00 22.34 H new ATOM 0 HB3 GLN A 40 5.363 15.371 -5.627 1.00 22.34 H new ATOM 0 HG2 GLN A 40 6.507 16.852 -7.236 1.00 40.54 H new ATOM 0 HG3 GLN A 40 7.242 15.262 -7.190 1.00 40.54 H new ATOM 0 HE21 GLN A 40 5.276 17.486 -9.064 1.00 13.50 H new ATOM 0 HE22 GLN A 40 5.388 16.615 -10.597 1.00 13.50 H new ATOM 625 N GLY A 41 6.413 12.052 -7.321 1.00 52.02 N ATOM 626 CA GLY A 41 7.674 11.435 -7.040 1.00 14.01 C ATOM 627 C GLY A 41 7.695 10.234 -6.124 1.00 15.03 C ATOM 628 O GLY A 41 8.624 10.130 -5.329 1.00 63.23 O ATOM 0 H GLY A 41 5.942 11.724 -8.164 1.00 52.02 H new ATOM 0 HA2 GLY A 41 8.117 11.136 -7.990 1.00 14.01 H new ATOM 0 HA3 GLY A 41 8.327 12.194 -6.608 1.00 14.01 H new ATOM 632 N GLY A 42 6.758 9.317 -6.184 1.00 3.41 N ATOM 633 CA GLY A 42 6.702 8.233 -5.218 1.00 53.44 C ATOM 634 C GLY A 42 6.784 6.865 -5.842 1.00 63.41 C ATOM 635 O GLY A 42 7.365 6.676 -6.916 1.00 42.31 O ATOM 0 H GLY A 42 6.022 9.296 -6.890 1.00 3.41 H new ATOM 0 HA2 GLY A 42 7.520 8.348 -4.507 1.00 53.44 H new ATOM 0 HA3 GLY A 42 5.774 8.310 -4.652 1.00 53.44 H new ATOM 639 N ASN A 43 6.214 5.914 -5.149 1.00 13.52 N ATOM 640 CA ASN A 43 6.242 4.504 -5.470 1.00 20.53 C ATOM 641 C ASN A 43 4.890 4.070 -6.006 1.00 52.33 C ATOM 642 O ASN A 43 3.896 4.803 -5.956 1.00 5.53 O ATOM 643 CB ASN A 43 6.505 3.706 -4.157 1.00 52.20 C ATOM 644 CG ASN A 43 5.382 3.838 -3.118 1.00 71.35 C ATOM 645 OD1 ASN A 43 4.701 4.843 -3.050 1.00 53.32 O ATOM 646 ND2 ASN A 43 5.232 2.858 -2.274 1.00 41.32 N ATOM 0 H ASN A 43 5.688 6.110 -4.298 1.00 13.52 H new ATOM 0 HA ASN A 43 7.017 4.319 -6.214 1.00 20.53 H new ATOM 0 HB2 ASN A 43 6.638 2.653 -4.403 1.00 52.20 H new ATOM 0 HB3 ASN A 43 7.440 4.050 -3.714 1.00 52.20 H new ATOM 0 HD21 ASN A 43 4.531 2.924 -1.536 1.00 41.32 H new ATOM 0 HD22 ASN A 43 5.815 2.025 -2.351 1.00 41.32 H new ATOM 653 N GLU A 44 4.899 2.890 -6.580 1.00 31.22 N ATOM 654 CA GLU A 44 3.750 2.245 -7.176 1.00 14.13 C ATOM 655 C GLU A 44 2.877 1.508 -6.159 1.00 42.13 C ATOM 656 O GLU A 44 1.756 1.112 -6.483 1.00 53.14 O ATOM 657 CB GLU A 44 4.236 1.317 -8.273 1.00 75.41 C ATOM 658 CG GLU A 44 4.958 2.096 -9.360 1.00 44.32 C ATOM 659 CD GLU A 44 5.496 1.239 -10.450 1.00 1.15 C ATOM 660 OE1 GLU A 44 6.640 0.759 -10.327 1.00 4.14 O ATOM 661 OE2 GLU A 44 4.806 1.049 -11.463 1.00 14.41 O ATOM 0 H GLU A 44 5.746 2.326 -6.648 1.00 31.22 H new ATOM 0 HA GLU A 44 3.103 3.015 -7.597 1.00 14.13 H new ATOM 0 HB2 GLU A 44 4.906 0.567 -7.851 1.00 75.41 H new ATOM 0 HB3 GLU A 44 3.390 0.782 -8.704 1.00 75.41 H new ATOM 0 HG2 GLU A 44 4.272 2.826 -9.789 1.00 44.32 H new ATOM 0 HG3 GLU A 44 5.779 2.655 -8.910 1.00 44.32 H new ATOM 668 N ASN A 45 3.387 1.306 -4.952 1.00 4.42 N ATOM 669 CA ASN A 45 2.579 0.727 -3.853 1.00 32.30 C ATOM 670 C ASN A 45 1.778 1.896 -3.317 1.00 72.35 C ATOM 671 O ASN A 45 2.241 2.663 -2.476 1.00 44.24 O ATOM 672 CB ASN A 45 3.467 0.136 -2.727 1.00 30.22 C ATOM 673 CG ASN A 45 2.691 -0.598 -1.614 1.00 21.12 C ATOM 674 OD1 ASN A 45 1.503 -0.383 -1.401 1.00 23.40 O ATOM 675 ND2 ASN A 45 3.386 -1.412 -0.846 1.00 52.41 N ATOM 0 H ASN A 45 4.349 1.528 -4.696 1.00 4.42 H new ATOM 0 HA ASN A 45 1.959 -0.096 -4.209 1.00 32.30 H new ATOM 0 HB2 ASN A 45 4.181 -0.557 -3.172 1.00 30.22 H new ATOM 0 HB3 ASN A 45 4.045 0.943 -2.277 1.00 30.22 H new ATOM 0 HD21 ASN A 45 2.937 -1.877 -0.057 1.00 52.41 H new ATOM 0 HD22 ASN A 45 4.374 -1.577 -1.040 1.00 52.41 H new ATOM 682 N ASN A 46 0.601 2.032 -3.864 1.00 30.13 N ATOM 683 CA ASN A 46 -0.346 3.020 -3.441 1.00 53.31 C ATOM 684 C ASN A 46 -1.727 2.423 -3.500 1.00 11.22 C ATOM 685 O ASN A 46 -2.211 2.090 -4.591 1.00 52.42 O ATOM 686 CB ASN A 46 -0.281 4.256 -4.352 1.00 41.32 C ATOM 687 CG ASN A 46 -1.294 5.334 -3.974 1.00 5.42 C ATOM 688 OD1 ASN A 46 -1.641 5.504 -2.815 1.00 62.03 O ATOM 689 ND2 ASN A 46 -1.792 6.046 -4.959 1.00 74.21 N ATOM 0 H ASN A 46 0.270 1.447 -4.631 1.00 30.13 H new ATOM 0 HA ASN A 46 -0.111 3.330 -2.423 1.00 53.31 H new ATOM 0 HB2 ASN A 46 0.723 4.679 -4.310 1.00 41.32 H new ATOM 0 HB3 ASN A 46 -0.454 3.949 -5.383 1.00 41.32 H new ATOM 0 HD21 ASN A 46 -2.489 6.765 -4.767 1.00 74.21 H new ATOM 0 HD22 ASN A 46 -1.481 5.880 -5.916 1.00 74.21 H new ATOM 696 N PHE A 47 -2.337 2.219 -2.383 1.00 11.11 N ATOM 697 CA PHE A 47 -3.706 1.783 -2.360 1.00 30.42 C ATOM 698 C PHE A 47 -4.523 2.946 -1.870 1.00 64.24 C ATOM 699 O PHE A 47 -4.093 3.719 -1.004 1.00 21.43 O ATOM 700 CB PHE A 47 -3.910 0.531 -1.503 1.00 65.25 C ATOM 701 CG PHE A 47 -3.110 -0.650 -1.974 1.00 21.23 C ATOM 702 CD1 PHE A 47 -3.529 -1.399 -3.059 1.00 5.33 C ATOM 703 CD2 PHE A 47 -1.932 -1.005 -1.336 1.00 20.44 C ATOM 704 CE1 PHE A 47 -2.795 -2.477 -3.499 1.00 1.22 C ATOM 705 CE2 PHE A 47 -1.191 -2.085 -1.772 1.00 64.44 C ATOM 706 CZ PHE A 47 -1.623 -2.821 -2.855 1.00 22.43 C ATOM 0 H PHE A 47 -1.913 2.346 -1.464 1.00 11.11 H new ATOM 0 HA PHE A 47 -4.023 1.485 -3.359 1.00 30.42 H new ATOM 0 HB2 PHE A 47 -3.638 0.757 -0.472 1.00 65.25 H new ATOM 0 HB3 PHE A 47 -4.968 0.268 -1.503 1.00 65.25 H new ATOM 0 HD1 PHE A 47 -4.444 -1.134 -3.568 1.00 5.33 H new ATOM 0 HD2 PHE A 47 -1.590 -0.430 -0.488 1.00 20.44 H new ATOM 0 HE1 PHE A 47 -3.135 -3.053 -4.347 1.00 1.22 H new ATOM 0 HE2 PHE A 47 -0.275 -2.353 -1.266 1.00 64.44 H new ATOM 0 HZ PHE A 47 -1.045 -3.666 -3.199 1.00 22.43 H new ATOM 716 N ARG A 48 -5.681 3.087 -2.436 1.00 53.34 N ATOM 717 CA ARG A 48 -6.573 4.137 -2.083 1.00 10.43 C ATOM 718 C ARG A 48 -7.631 3.622 -1.117 1.00 71.10 C ATOM 719 O ARG A 48 -8.262 4.397 -0.387 1.00 31.31 O ATOM 720 CB ARG A 48 -7.200 4.700 -3.373 1.00 61.14 C ATOM 721 CG ARG A 48 -8.182 5.845 -3.194 1.00 33.03 C ATOM 722 CD ARG A 48 -8.616 6.376 -4.546 1.00 62.33 C ATOM 723 NE ARG A 48 -9.657 7.402 -4.447 1.00 72.22 N ATOM 724 CZ ARG A 48 -9.619 8.596 -5.052 1.00 4.52 C ATOM 725 NH1 ARG A 48 -8.476 9.058 -5.572 1.00 12.12 N ATOM 726 NH2 ARG A 48 -10.714 9.341 -5.090 1.00 3.30 N ATOM 0 H ARG A 48 -6.034 2.466 -3.165 1.00 53.34 H new ATOM 0 HA ARG A 48 -6.038 4.939 -1.575 1.00 10.43 H new ATOM 0 HB2 ARG A 48 -6.396 5.037 -4.027 1.00 61.14 H new ATOM 0 HB3 ARG A 48 -7.711 3.887 -3.889 1.00 61.14 H new ATOM 0 HG2 ARG A 48 -9.052 5.504 -2.632 1.00 33.03 H new ATOM 0 HG3 ARG A 48 -7.720 6.643 -2.613 1.00 33.03 H new ATOM 0 HD2 ARG A 48 -7.751 6.792 -5.062 1.00 62.33 H new ATOM 0 HD3 ARG A 48 -8.984 5.550 -5.154 1.00 62.33 H new ATOM 0 HE ARG A 48 -10.473 7.191 -3.873 1.00 72.22 H new ATOM 0 HH11 ARG A 48 -7.625 8.500 -5.509 1.00 12.12 H new ATOM 0 HH12 ARG A 48 -8.456 9.969 -6.031 1.00 12.12 H new ATOM 0 HH21 ARG A 48 -11.576 9.004 -4.661 1.00 3.30 H new ATOM 0 HH22 ARG A 48 -10.695 10.252 -5.548 1.00 3.30 H new ATOM 740 N ARG A 49 -7.788 2.302 -1.067 1.00 62.51 N ATOM 741 CA ARG A 49 -8.772 1.713 -0.189 1.00 32.33 C ATOM 742 C ARG A 49 -8.171 0.464 0.480 1.00 23.24 C ATOM 743 O ARG A 49 -7.323 -0.225 -0.098 1.00 50.42 O ATOM 744 CB ARG A 49 -10.040 1.348 -0.984 1.00 52.23 C ATOM 745 CG ARG A 49 -11.135 0.769 -0.124 1.00 0.41 C ATOM 746 CD ARG A 49 -12.365 0.363 -0.907 1.00 50.02 C ATOM 747 NE ARG A 49 -13.348 -0.239 -0.002 1.00 11.02 N ATOM 748 CZ ARG A 49 -14.630 -0.471 -0.270 1.00 2.21 C ATOM 749 NH1 ARG A 49 -15.126 -0.262 -1.480 1.00 11.41 N ATOM 750 NH2 ARG A 49 -15.412 -0.930 0.691 1.00 0.12 N ATOM 0 H ARG A 49 -7.250 1.634 -1.620 1.00 62.51 H new ATOM 0 HA ARG A 49 -9.050 2.430 0.583 1.00 32.33 H new ATOM 0 HB2 ARG A 49 -10.415 2.240 -1.487 1.00 52.23 H new ATOM 0 HB3 ARG A 49 -9.779 0.630 -1.761 1.00 52.23 H new ATOM 0 HG2 ARG A 49 -10.748 -0.101 0.407 1.00 0.41 H new ATOM 0 HG3 ARG A 49 -11.420 1.502 0.631 1.00 0.41 H new ATOM 0 HD2 ARG A 49 -12.797 1.233 -1.402 1.00 50.02 H new ATOM 0 HD3 ARG A 49 -12.093 -0.346 -1.689 1.00 50.02 H new ATOM 0 HE ARG A 49 -13.016 -0.506 0.925 1.00 11.02 H new ATOM 0 HH11 ARG A 49 -14.522 0.083 -2.226 1.00 11.41 H new ATOM 0 HH12 ARG A 49 -16.112 -0.446 -1.666 1.00 11.41 H new ATOM 0 HH21 ARG A 49 -15.030 -1.101 1.621 1.00 0.12 H new ATOM 0 HH22 ARG A 49 -16.398 -1.113 0.503 1.00 0.12 H new ATOM 764 N THR A 50 -8.621 0.208 1.697 1.00 40.00 N ATOM 765 CA THR A 50 -8.144 -0.849 2.563 1.00 61.03 C ATOM 766 C THR A 50 -8.401 -2.287 2.053 1.00 53.31 C ATOM 767 O THR A 50 -7.645 -3.194 2.365 1.00 0.32 O ATOM 768 CB THR A 50 -8.757 -0.638 3.958 1.00 10.43 C ATOM 769 OG1 THR A 50 -10.075 -0.043 3.794 1.00 30.43 O ATOM 770 CG2 THR A 50 -7.883 0.282 4.800 1.00 65.54 C ATOM 0 H THR A 50 -9.364 0.760 2.125 1.00 40.00 H new ATOM 0 HA THR A 50 -7.057 -0.774 2.589 1.00 61.03 H new ATOM 0 HB THR A 50 -8.830 -1.598 4.469 1.00 10.43 H new ATOM 0 HG1 THR A 50 -10.482 0.097 4.674 1.00 30.43 H new ATOM 0 HG21 THR A 50 -8.337 0.416 5.782 1.00 65.54 H new ATOM 0 HG22 THR A 50 -6.894 -0.161 4.915 1.00 65.54 H new ATOM 0 HG23 THR A 50 -7.792 1.250 4.307 1.00 65.54 H new ATOM 778 N TYR A 51 -9.454 -2.503 1.295 1.00 33.51 N ATOM 779 CA TYR A 51 -9.729 -3.839 0.766 1.00 4.25 C ATOM 780 C TYR A 51 -8.831 -4.145 -0.438 1.00 1.43 C ATOM 781 O TYR A 51 -8.483 -5.265 -0.708 1.00 15.32 O ATOM 782 CB TYR A 51 -11.216 -3.986 0.393 1.00 60.03 C ATOM 783 CG TYR A 51 -11.610 -5.377 -0.060 1.00 21.22 C ATOM 784 CD1 TYR A 51 -11.512 -6.456 0.806 1.00 23.11 C ATOM 785 CD2 TYR A 51 -12.063 -5.614 -1.353 1.00 55.43 C ATOM 786 CE1 TYR A 51 -11.855 -7.728 0.405 1.00 44.14 C ATOM 787 CE2 TYR A 51 -12.409 -6.887 -1.762 1.00 21.21 C ATOM 788 CZ TYR A 51 -12.304 -7.941 -0.876 1.00 1.44 C ATOM 789 OH TYR A 51 -12.634 -9.220 -1.280 1.00 13.22 O ATOM 0 H TYR A 51 -10.131 -1.788 1.029 1.00 33.51 H new ATOM 0 HA TYR A 51 -9.504 -4.564 1.548 1.00 4.25 H new ATOM 0 HB2 TYR A 51 -11.824 -3.712 1.255 1.00 60.03 H new ATOM 0 HB3 TYR A 51 -11.451 -3.278 -0.401 1.00 60.03 H new ATOM 0 HD1 TYR A 51 -11.160 -6.295 1.814 1.00 23.11 H new ATOM 0 HD2 TYR A 51 -12.145 -4.791 -2.047 1.00 55.43 H new ATOM 0 HE1 TYR A 51 -11.771 -8.555 1.095 1.00 44.14 H new ATOM 0 HE2 TYR A 51 -12.760 -7.057 -2.769 1.00 21.21 H new ATOM 0 HH TYR A 51 -12.935 -9.201 -2.212 1.00 13.22 H new ATOM 799 N ASP A 52 -8.468 -3.072 -1.090 1.00 21.13 N ATOM 800 CA ASP A 52 -7.568 -3.224 -2.264 1.00 54.02 C ATOM 801 C ASP A 52 -6.222 -3.806 -1.868 1.00 33.12 C ATOM 802 O ASP A 52 -5.714 -4.689 -2.565 1.00 35.40 O ATOM 803 CB ASP A 52 -7.308 -1.914 -3.005 1.00 35.11 C ATOM 804 CG ASP A 52 -8.466 -1.408 -3.796 1.00 53.22 C ATOM 805 OD1 ASP A 52 -8.752 -1.961 -4.876 1.00 4.12 O ATOM 806 OD2 ASP A 52 -9.067 -0.407 -3.402 1.00 74.22 O ATOM 0 H ASP A 52 -8.750 -2.118 -0.865 1.00 21.13 H new ATOM 0 HA ASP A 52 -8.100 -3.904 -2.930 1.00 54.02 H new ATOM 0 HB2 ASP A 52 -7.020 -1.153 -2.280 1.00 35.11 H new ATOM 0 HB3 ASP A 52 -6.460 -2.053 -3.675 1.00 35.11 H new ATOM 811 N CYS A 53 -5.658 -3.345 -0.773 1.00 72.13 N ATOM 812 CA CYS A 53 -4.413 -3.987 -0.309 1.00 20.14 C ATOM 813 C CYS A 53 -4.691 -5.440 0.123 1.00 0.01 C ATOM 814 O CYS A 53 -4.027 -6.394 -0.293 1.00 12.45 O ATOM 815 CB CYS A 53 -3.722 -3.201 0.824 1.00 52.03 C ATOM 816 SG CYS A 53 -4.722 -3.010 2.348 1.00 34.02 S ATOM 0 H CYS A 53 -6.004 -2.573 -0.203 1.00 72.13 H new ATOM 0 HA CYS A 53 -3.721 -3.989 -1.151 1.00 20.14 H new ATOM 0 HB2 CYS A 53 -2.789 -3.704 1.079 1.00 52.03 H new ATOM 0 HB3 CYS A 53 -3.459 -2.211 0.452 1.00 52.03 H new ATOM 821 N GLN A 54 -5.714 -5.534 0.957 1.00 64.12 N ATOM 822 CA GLN A 54 -6.175 -6.768 1.589 1.00 31.33 C ATOM 823 C GLN A 54 -6.414 -7.896 0.556 1.00 42.33 C ATOM 824 O GLN A 54 -5.910 -9.001 0.720 1.00 64.15 O ATOM 825 CB GLN A 54 -7.411 -6.495 2.438 1.00 51.54 C ATOM 826 CG GLN A 54 -7.917 -7.672 3.240 1.00 25.42 C ATOM 827 CD GLN A 54 -9.074 -7.286 4.133 1.00 24.34 C ATOM 828 OE1 GLN A 54 -10.241 -7.374 3.744 1.00 13.33 O ATOM 829 NE2 GLN A 54 -8.766 -6.844 5.326 1.00 13.04 N ATOM 0 H GLN A 54 -6.271 -4.723 1.225 1.00 64.12 H new ATOM 0 HA GLN A 54 -5.385 -7.127 2.249 1.00 31.33 H new ATOM 0 HB2 GLN A 54 -7.187 -5.678 3.124 1.00 51.54 H new ATOM 0 HB3 GLN A 54 -8.212 -6.151 1.784 1.00 51.54 H new ATOM 0 HG2 GLN A 54 -8.230 -8.466 2.562 1.00 25.42 H new ATOM 0 HG3 GLN A 54 -7.106 -8.073 3.848 1.00 25.42 H new ATOM 0 HE21 GLN A 54 -7.789 -6.786 5.612 1.00 13.04 H new ATOM 0 HE22 GLN A 54 -9.503 -6.558 5.970 1.00 13.04 H new ATOM 838 N ARG A 55 -7.205 -7.605 -0.463 1.00 65.32 N ATOM 839 CA ARG A 55 -7.541 -8.485 -1.586 1.00 12.32 C ATOM 840 C ARG A 55 -6.301 -8.820 -2.439 1.00 43.23 C ATOM 841 O ARG A 55 -6.152 -9.968 -2.793 1.00 12.32 O ATOM 842 CB ARG A 55 -8.579 -7.783 -2.465 1.00 23.32 C ATOM 843 CG ARG A 55 -8.921 -8.493 -3.753 1.00 64.20 C ATOM 844 CD ARG A 55 -9.729 -7.583 -4.652 1.00 10.15 C ATOM 845 NE ARG A 55 -9.706 -8.034 -6.035 1.00 2.10 N ATOM 846 CZ ARG A 55 -9.139 -7.351 -7.045 1.00 74.20 C ATOM 847 NH1 ARG A 55 -8.738 -6.092 -6.869 1.00 44.51 N ATOM 848 NH2 ARG A 55 -9.010 -7.910 -8.237 1.00 55.41 N ATOM 0 H ARG A 55 -7.660 -6.696 -0.539 1.00 65.32 H new ATOM 0 HA ARG A 55 -7.935 -9.419 -1.185 1.00 12.32 H new ATOM 0 HB2 ARG A 55 -9.494 -7.655 -1.886 1.00 23.32 H new ATOM 0 HB3 ARG A 55 -8.212 -6.785 -2.706 1.00 23.32 H new ATOM 0 HG2 ARG A 55 -8.007 -8.800 -4.261 1.00 64.20 H new ATOM 0 HG3 ARG A 55 -9.487 -9.400 -3.538 1.00 64.20 H new ATOM 0 HD2 ARG A 55 -10.760 -7.544 -4.299 1.00 10.15 H new ATOM 0 HD3 ARG A 55 -9.334 -6.569 -4.593 1.00 10.15 H new ATOM 0 HE ARG A 55 -10.149 -8.927 -6.253 1.00 2.10 H new ATOM 0 HH11 ARG A 55 -8.860 -5.640 -5.963 1.00 44.51 H new ATOM 0 HH12 ARG A 55 -8.309 -5.581 -7.640 1.00 44.51 H new ATOM 0 HH21 ARG A 55 -9.341 -8.862 -8.392 1.00 55.41 H new ATOM 0 HH22 ARG A 55 -8.579 -7.389 -9.001 1.00 55.41 H new ATOM 862 N THR A 56 -5.430 -7.928 -2.805 1.00 31.44 N ATOM 863 CA THR A 56 -4.321 -8.379 -3.658 1.00 12.53 C ATOM 864 C THR A 56 -3.219 -9.069 -2.825 1.00 71.41 C ATOM 865 O THR A 56 -2.454 -9.899 -3.340 1.00 13.45 O ATOM 866 CB THR A 56 -3.727 -7.201 -4.494 1.00 71.02 C ATOM 867 OG1 THR A 56 -2.753 -7.675 -5.429 1.00 0.11 O ATOM 868 CG2 THR A 56 -3.060 -6.169 -3.595 1.00 33.31 C ATOM 0 H THR A 56 -5.440 -6.939 -2.557 1.00 31.44 H new ATOM 0 HA THR A 56 -4.726 -9.112 -4.356 1.00 12.53 H new ATOM 0 HB THR A 56 -4.560 -6.741 -5.027 1.00 71.02 H new ATOM 0 HG1 THR A 56 -2.397 -6.919 -5.942 1.00 0.11 H new ATOM 0 HG21 THR A 56 -2.656 -5.361 -4.206 1.00 33.31 H new ATOM 0 HG22 THR A 56 -3.794 -5.765 -2.898 1.00 33.31 H new ATOM 0 HG23 THR A 56 -2.251 -6.641 -3.037 1.00 33.31 H new ATOM 876 N CYS A 57 -3.194 -8.808 -1.556 1.00 45.03 N ATOM 877 CA CYS A 57 -2.290 -9.504 -0.677 1.00 71.23 C ATOM 878 C CYS A 57 -2.912 -10.744 0.014 1.00 4.43 C ATOM 879 O CYS A 57 -2.285 -11.396 0.847 1.00 34.43 O ATOM 880 CB CYS A 57 -1.453 -8.596 0.198 1.00 0.23 C ATOM 881 SG CYS A 57 0.321 -8.592 -0.259 1.00 75.42 S ATOM 0 H CYS A 57 -3.789 -8.117 -1.098 1.00 45.03 H new ATOM 0 HA CYS A 57 -1.539 -9.950 -1.329 1.00 71.23 H new ATOM 0 HB2 CYS A 57 -1.841 -7.580 0.132 1.00 0.23 H new ATOM 0 HB3 CYS A 57 -1.554 -8.909 1.237 1.00 0.23 H new ATOM 886 N LEU A 58 -4.155 -11.043 -0.358 1.00 4.11 N ATOM 887 CA LEU A 58 -4.893 -12.216 0.025 1.00 41.43 C ATOM 888 C LEU A 58 -4.548 -13.361 -0.874 1.00 0.41 C ATOM 889 O LEU A 58 -4.594 -14.520 -0.448 1.00 4.51 O ATOM 890 CB LEU A 58 -6.288 -11.854 -0.613 1.00 30.13 C ATOM 891 CG LEU A 58 -7.439 -12.829 -0.372 1.00 40.23 C ATOM 892 CD1 LEU A 58 -7.733 -12.957 1.110 1.00 15.15 C ATOM 893 CD2 LEU A 58 -8.673 -12.367 -1.118 1.00 14.24 C ATOM 0 H LEU A 58 -4.693 -10.429 -0.970 1.00 4.11 H new ATOM 0 HA LEU A 58 -4.776 -12.449 1.083 1.00 41.43 H new ATOM 0 HB2 LEU A 58 -6.589 -10.876 -0.236 1.00 30.13 H new ATOM 0 HB3 LEU A 58 -6.151 -11.752 -1.690 1.00 30.13 H new ATOM 0 HG LEU A 58 -7.147 -13.811 -0.746 1.00 40.23 H new ATOM 0 HD11 LEU A 58 -8.556 -13.656 1.259 1.00 15.15 H new ATOM 0 HD12 LEU A 58 -6.846 -13.325 1.626 1.00 15.15 H new ATOM 0 HD13 LEU A 58 -8.008 -11.982 1.512 1.00 15.15 H new ATOM 0 HD21 LEU A 58 -9.489 -13.068 -0.941 1.00 14.24 H new ATOM 0 HD22 LEU A 58 -8.962 -11.377 -0.765 1.00 14.24 H new ATOM 0 HD23 LEU A 58 -8.458 -12.323 -2.186 1.00 14.24 H new ATOM 905 N TYR A 59 -4.138 -13.053 -2.102 1.00 13.15 N ATOM 906 CA TYR A 59 -4.057 -14.062 -3.152 1.00 72.03 C ATOM 907 C TYR A 59 -2.770 -14.830 -3.215 1.00 73.42 C ATOM 908 O TYR A 59 -2.025 -14.709 -4.197 1.00 30.50 O ATOM 909 CB TYR A 59 -4.485 -13.558 -4.534 1.00 55.30 C ATOM 910 CG TYR A 59 -5.946 -13.196 -4.641 1.00 21.41 C ATOM 911 CD1 TYR A 59 -6.924 -14.093 -4.237 1.00 41.11 C ATOM 912 CD2 TYR A 59 -6.350 -11.975 -5.159 1.00 64.22 C ATOM 913 CE1 TYR A 59 -8.258 -13.789 -4.341 1.00 73.11 C ATOM 914 CE2 TYR A 59 -7.692 -11.663 -5.271 1.00 34.11 C ATOM 915 CZ TYR A 59 -8.639 -12.577 -4.860 1.00 23.20 C ATOM 916 OH TYR A 59 -9.980 -12.276 -4.975 1.00 50.13 O ATOM 0 H TYR A 59 -3.858 -12.116 -2.393 1.00 13.15 H new ATOM 0 HA TYR A 59 -4.804 -14.789 -2.832 1.00 72.03 H new ATOM 0 HB2 TYR A 59 -3.887 -12.683 -4.789 1.00 55.30 H new ATOM 0 HB3 TYR A 59 -4.258 -14.326 -5.274 1.00 55.30 H new ATOM 0 HD1 TYR A 59 -6.629 -15.050 -3.832 1.00 41.11 H new ATOM 0 HD2 TYR A 59 -5.607 -11.259 -5.479 1.00 64.22 H new ATOM 0 HE1 TYR A 59 -9.004 -14.499 -4.016 1.00 73.11 H new ATOM 0 HE2 TYR A 59 -7.997 -10.710 -5.678 1.00 34.11 H new ATOM 0 HH TYR A 59 -10.082 -11.380 -5.359 1.00 50.13 H new ATOM 926 N THR A 60 -2.455 -15.559 -2.202 1.00 53.12 N ATOM 927 CA THR A 60 -1.158 -16.099 -2.187 1.00 3.51 C ATOM 928 C THR A 60 -1.285 -17.636 -2.358 1.00 31.51 C ATOM 929 O THR A 60 -1.173 -18.406 -1.372 1.00 23.23 O ATOM 930 CB THR A 60 -0.393 -15.649 -0.896 1.00 12.54 C ATOM 931 OG1 THR A 60 0.913 -16.224 -0.832 1.00 34.13 O ATOM 932 CG2 THR A 60 -1.176 -15.952 0.378 1.00 3.23 C ATOM 933 OXT THR A 60 -1.617 -18.069 -3.477 1.00 0.00 O ATOM 0 H THR A 60 -3.054 -15.784 -1.408 1.00 53.12 H new ATOM 0 HA THR A 60 -0.552 -15.725 -3.012 1.00 3.51 H new ATOM 0 HB THR A 60 -0.287 -14.566 -0.964 1.00 12.54 H new ATOM 0 HG1 THR A 60 1.364 -15.922 -0.016 1.00 34.13 H new ATOM 0 HG21 THR A 60 -0.603 -15.621 1.244 1.00 3.23 H new ATOM 0 HG22 THR A 60 -2.131 -15.427 0.352 1.00 3.23 H new ATOM 0 HG23 THR A 60 -1.354 -17.025 0.449 1.00 3.23 H new