USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 432 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 14 GLN :FLIP amide:sc= -0.294 F(o=-2.4,f=-1.1) USER MOD Set 1.2: A 19 THR OG1 : rot 20:sc= -0.821 USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= 0.226 USER MOD Set 2.2: A 53 THR OG1 : rot -126:sc= 2.28 USER MOD Single : A 12 TYR OH : rot 129:sc= 0.136 USER MOD Single : A 15 SER OG : rot 87:sc= 0.734 USER MOD Single : A 22 HIS : no HD1:sc= -0.595 X(o=-0.59,f=-0.18) USER MOD Single : A 23 ASN : amide:sc= -3.31 K(o=-3.3,f=-14!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0736 USER MOD Single : A 35 TYR OH : rot 110:sc= -2.06 USER MOD Single : A 36 THR OG1 : rot 49:sc= -0.932 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 39 GLN : amide:sc= 0.17 K(o=0.17,f=-1.8!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -38:sc= 0.141 USER MOD Single : A 68 HIS : no HD1:sc= 0.786 K(o=0.79,f=-2.5!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0238 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 4.367 6.168 8.101 1.00 10.00 N ATOM 46 CA PRO A 5 3.801 4.832 8.011 1.00 10.00 C ATOM 47 C PRO A 5 4.851 3.761 7.690 1.00 10.00 C ATOM 48 O PRO A 5 4.871 2.690 8.301 1.00 10.00 O ATOM 49 CB PRO A 5 2.785 4.977 6.875 1.00 10.00 C ATOM 50 CG PRO A 5 3.269 6.112 6.022 1.00 10.00 C ATOM 51 CD PRO A 5 4.311 6.872 6.812 1.00 10.00 C ATOM 0 HA PRO A 5 3.366 4.498 8.953 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.716 4.057 6.295 1.00 10.00 H new ATOM 0 HB3 PRO A 5 1.789 5.182 7.267 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.694 5.736 5.091 1.00 10.00 H new ATOM 0 HG3 PRO A 5 2.441 6.767 5.752 1.00 10.00 H new ATOM 0 HD2 PRO A 5 5.278 6.861 6.310 1.00 10.00 H new ATOM 0 HD3 PRO A 5 4.030 7.917 6.940 1.00 10.00 H new ATOM 59 N VAL A 6 5.728 4.060 6.740 1.00 10.00 N ATOM 60 CA VAL A 6 6.751 3.119 6.304 1.00 10.00 C ATOM 61 C VAL A 6 8.088 3.863 6.140 1.00 10.00 C ATOM 62 O VAL A 6 8.442 4.689 6.976 1.00 10.00 O ATOM 63 CB VAL A 6 6.332 2.414 4.965 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.949 1.824 5.052 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.384 3.346 3.779 1.00 10.00 C ATOM 0 H VAL A 6 5.750 4.956 6.253 1.00 10.00 H new ATOM 0 HA VAL A 6 6.866 2.341 7.059 1.00 10.00 H new ATOM 0 HB VAL A 6 7.061 1.617 4.818 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.697 1.346 4.105 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.919 1.084 5.852 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.229 2.615 5.262 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.085 2.808 2.880 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.705 4.183 3.944 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.400 3.722 3.656 1.00 10.00 H new ATOM 75 N ALA A 7 8.814 3.564 5.071 1.00 10.00 N ATOM 76 CA ALA A 7 10.054 4.246 4.703 1.00 10.00 C ATOM 77 C ALA A 7 9.890 5.777 4.539 1.00 10.00 C ATOM 78 O ALA A 7 10.848 6.467 4.192 1.00 10.00 O ATOM 79 CB ALA A 7 10.566 3.634 3.408 1.00 10.00 C ATOM 0 H ALA A 7 8.554 2.824 4.419 1.00 10.00 H new ATOM 0 HA ALA A 7 10.766 4.108 5.517 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.492 4.128 3.113 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.753 2.571 3.557 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.820 3.764 2.624 1.00 10.00 H new ATOM 85 N GLU A 8 8.668 6.276 4.753 1.00 10.00 N ATOM 86 CA GLU A 8 8.329 7.712 4.697 1.00 10.00 C ATOM 87 C GLU A 8 8.278 8.264 3.276 1.00 10.00 C ATOM 88 O GLU A 8 7.412 9.075 2.957 1.00 10.00 O ATOM 89 CB GLU A 8 9.278 8.566 5.543 1.00 10.00 C ATOM 90 CG GLU A 8 9.130 8.346 7.038 1.00 10.00 C ATOM 91 CD GLU A 8 9.402 9.605 7.836 1.00 10.00 C ATOM 92 OE1 GLU A 8 10.590 9.917 8.060 1.00 10.00 O ATOM 93 OE2 GLU A 8 8.435 10.287 8.240 1.00 10.00 O ATOM 0 H GLU A 8 7.867 5.685 4.975 1.00 10.00 H new ATOM 0 HA GLU A 8 7.325 7.777 5.117 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.306 8.347 5.253 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.101 9.618 5.321 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.121 7.994 7.253 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.816 7.561 7.357 1.00 10.00 H new ATOM 100 N CYS A 9 9.188 7.825 2.424 1.00 10.00 N ATOM 101 CA CYS A 9 9.282 8.366 1.077 1.00 10.00 C ATOM 102 C CYS A 9 8.169 7.827 0.184 1.00 10.00 C ATOM 103 O CYS A 9 7.937 8.333 -0.911 1.00 10.00 O ATOM 104 CB CYS A 9 10.624 8.001 0.457 1.00 10.00 C ATOM 105 SG CYS A 9 12.085 8.383 1.471 1.00 10.00 S ATOM 0 H CYS A 9 9.871 7.098 2.639 1.00 10.00 H new ATOM 0 HA CYS A 9 9.184 9.449 1.152 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.625 6.933 0.238 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.718 8.522 -0.496 1.00 10.00 H new ATOM 110 N VAL A 10 7.495 6.792 0.652 1.00 10.00 N ATOM 111 CA VAL A 10 6.418 6.181 -0.110 1.00 10.00 C ATOM 112 C VAL A 10 5.084 6.744 0.375 1.00 10.00 C ATOM 113 O VAL A 10 4.879 6.912 1.582 1.00 10.00 O ATOM 114 CB VAL A 10 6.447 4.626 -0.009 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.662 4.151 0.771 1.00 10.00 C ATOM 116 CG2 VAL A 10 5.170 4.064 0.608 1.00 10.00 C ATOM 0 H VAL A 10 7.674 6.356 1.557 1.00 10.00 H new ATOM 0 HA VAL A 10 6.551 6.424 -1.164 1.00 10.00 H new ATOM 0 HB VAL A 10 6.514 4.247 -1.029 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.656 3.062 0.826 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.570 4.484 0.269 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.632 4.565 1.779 1.00 10.00 H new ATOM 0 HG21 VAL A 10 5.237 2.977 0.657 1.00 10.00 H new ATOM 0 HG22 VAL A 10 5.044 4.466 1.613 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.314 4.347 -0.005 1.00 10.00 H new ATOM 126 N GLU A 11 4.189 7.057 -0.553 1.00 10.00 N ATOM 127 CA GLU A 11 2.922 7.670 -0.195 1.00 10.00 C ATOM 128 C GLU A 11 1.805 7.147 -1.090 1.00 10.00 C ATOM 129 O GLU A 11 1.954 7.110 -2.307 1.00 10.00 O ATOM 130 CB GLU A 11 3.041 9.192 -0.304 1.00 10.00 C ATOM 131 CG GLU A 11 1.757 9.948 -0.002 1.00 10.00 C ATOM 132 CD GLU A 11 1.971 11.448 0.055 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.318 12.042 -0.987 1.00 10.00 O ATOM 134 OE2 GLU A 11 1.820 12.039 1.149 1.00 10.00 O ATOM 0 H GLU A 11 4.318 6.897 -1.552 1.00 10.00 H new ATOM 0 HA GLU A 11 2.675 7.409 0.834 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.818 9.533 0.380 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.369 9.447 -1.312 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.015 9.718 -0.766 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.351 9.605 0.950 1.00 10.00 H new ATOM 141 N TYR A 12 0.709 6.710 -0.487 1.00 10.00 N ATOM 142 CA TYR A 12 -0.425 6.193 -1.250 1.00 10.00 C ATOM 143 C TYR A 12 -1.500 7.238 -1.507 1.00 10.00 C ATOM 144 O TYR A 12 -1.531 8.306 -0.891 1.00 10.00 O ATOM 145 CB TYR A 12 -1.064 4.968 -0.576 1.00 10.00 C ATOM 146 CG TYR A 12 -1.384 5.111 0.904 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.730 6.350 1.410 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.362 4.029 1.785 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.043 6.522 2.742 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.682 4.192 3.122 1.00 10.00 C ATOM 151 CZ TYR A 12 -1.917 5.301 3.631 1.00 10.00 C ATOM 152 OH TYR A 12 -2.363 5.617 4.915 1.00 10.00 O ATOM 0 H TYR A 12 0.578 6.702 0.525 1.00 10.00 H new ATOM 0 HA TYR A 12 -0.004 5.897 -2.211 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.986 4.727 -1.105 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.393 4.118 -0.702 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.756 7.202 0.747 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.091 3.050 1.418 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.362 7.478 3.132 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -1.730 3.316 3.751 1.00 10.00 H new ATOM 0 HH TYR A 12 -3.011 4.944 5.211 1.00 10.00 H new ATOM 162 N PHE A 13 -2.367 6.892 -2.436 1.00 10.00 N ATOM 163 CA PHE A 13 -3.585 7.620 -2.716 1.00 10.00 C ATOM 164 C PHE A 13 -4.629 6.590 -3.109 1.00 10.00 C ATOM 165 O PHE A 13 -4.277 5.496 -3.544 1.00 10.00 O ATOM 166 CB PHE A 13 -3.359 8.641 -3.835 1.00 10.00 C ATOM 167 CG PHE A 13 -4.582 9.432 -4.203 1.00 10.00 C ATOM 168 CD1 PHE A 13 -5.057 10.426 -3.366 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.249 9.189 -5.392 1.00 10.00 C ATOM 170 CE1 PHE A 13 -6.183 11.156 -3.702 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.373 9.913 -5.735 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.837 10.903 -4.890 1.00 10.00 C ATOM 0 H PHE A 13 -2.239 6.075 -3.033 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.916 8.184 -1.844 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.572 9.331 -3.529 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -2.998 8.119 -4.721 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.543 10.634 -2.439 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -4.885 8.423 -6.060 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.549 11.923 -3.035 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.888 9.706 -6.661 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.711 11.478 -5.159 1.00 10.00 H new ATOM 182 N GLN A 14 -5.893 6.897 -2.914 1.00 10.00 N ATOM 183 CA GLN A 14 -6.937 5.943 -3.228 1.00 10.00 C ATOM 184 C GLN A 14 -7.676 6.328 -4.502 1.00 10.00 C ATOM 185 O GLN A 14 -8.436 7.294 -4.527 1.00 10.00 O ATOM 186 CB GLN A 14 -7.924 5.793 -2.063 1.00 10.00 C ATOM 187 CG GLN A 14 -7.365 5.015 -0.879 1.00 10.00 C ATOM 188 CD GLN A 14 -6.340 5.788 -0.066 1.00 10.00 C ATOM 189 OE1 GLN A 14 -6.517 7.097 0.035 1.00 10.00 O flip ATOM 190 NE2 GLN A 14 -5.408 5.208 0.484 1.00 10.00 N flip ATOM 0 H GLN A 14 -6.222 7.789 -2.544 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.454 4.980 -3.393 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.225 6.784 -1.725 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -8.823 5.292 -2.423 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -8.188 4.724 -0.226 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -6.907 4.096 -1.244 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -5.305 4.198 0.383 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -4.737 5.736 1.042 1.00 10.00 H new ATOM 199 N SER A 15 -7.431 5.562 -5.553 1.00 10.00 N ATOM 200 CA SER A 15 -8.133 5.697 -6.807 1.00 10.00 C ATOM 201 C SER A 15 -9.225 4.626 -6.859 1.00 10.00 C ATOM 202 O SER A 15 -9.522 3.994 -5.838 1.00 10.00 O ATOM 203 CB SER A 15 -7.141 5.526 -7.964 1.00 10.00 C ATOM 204 OG SER A 15 -5.988 6.337 -7.769 1.00 10.00 O ATOM 0 H SER A 15 -6.729 4.822 -5.553 1.00 10.00 H new ATOM 0 HA SER A 15 -8.590 6.683 -6.895 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.845 4.480 -8.043 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.623 5.793 -8.904 1.00 10.00 H new ATOM 0 HG SER A 15 -5.331 5.847 -7.232 1.00 10.00 H new ATOM 210 N TRP A 16 -9.810 4.401 -8.024 1.00 10.00 N ATOM 211 CA TRP A 16 -10.882 3.424 -8.152 1.00 10.00 C ATOM 212 C TRP A 16 -10.337 2.001 -7.977 1.00 10.00 C ATOM 213 O TRP A 16 -9.728 1.442 -8.889 1.00 10.00 O ATOM 214 CB TRP A 16 -11.578 3.584 -9.506 1.00 10.00 C ATOM 215 CG TRP A 16 -13.010 3.131 -9.514 1.00 10.00 C ATOM 216 CD1 TRP A 16 -13.704 2.646 -10.583 1.00 10.00 C ATOM 217 CD2 TRP A 16 -13.928 3.126 -8.406 1.00 10.00 C ATOM 218 NE1 TRP A 16 -14.993 2.351 -10.213 1.00 10.00 N ATOM 219 CE2 TRP A 16 -15.154 2.631 -8.884 1.00 10.00 C ATOM 220 CE3 TRP A 16 -13.833 3.494 -7.061 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -16.273 2.491 -8.068 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -14.945 3.353 -6.252 1.00 10.00 C ATOM 223 CH2 TRP A 16 -16.151 2.858 -6.758 1.00 10.00 C ATOM 0 H TRP A 16 -9.563 4.878 -8.891 1.00 10.00 H new ATOM 0 HA TRP A 16 -11.616 3.599 -7.365 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -11.538 4.632 -9.802 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -11.025 3.019 -10.256 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -13.299 2.513 -11.575 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -15.716 1.982 -10.831 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -12.908 3.881 -6.661 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -17.204 2.106 -8.457 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -14.881 3.630 -5.210 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -17.002 2.764 -6.100 1.00 10.00 H new ATOM 234 N ARG A 17 -10.540 1.450 -6.768 1.00 10.00 N ATOM 235 CA ARG A 17 -10.072 0.103 -6.404 1.00 10.00 C ATOM 236 C ARG A 17 -8.549 0.025 -6.429 1.00 10.00 C ATOM 237 O ARG A 17 -7.980 -1.050 -6.621 1.00 10.00 O ATOM 238 CB ARG A 17 -10.643 -0.966 -7.347 1.00 10.00 C ATOM 239 CG ARG A 17 -12.159 -1.079 -7.332 1.00 10.00 C ATOM 240 CD ARG A 17 -12.633 -2.221 -8.221 1.00 10.00 C ATOM 241 NE ARG A 17 -14.088 -2.247 -8.347 1.00 10.00 N ATOM 242 CZ ARG A 17 -14.822 -3.356 -8.374 1.00 10.00 C ATOM 243 NH1 ARG A 17 -14.256 -4.547 -8.255 1.00 10.00 N ATOM 244 NH2 ARG A 17 -16.132 -3.267 -8.534 1.00 10.00 N ATOM 0 H ARG A 17 -11.034 1.928 -6.015 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.428 -0.091 -5.392 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.318 -0.745 -8.364 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.217 -1.933 -7.079 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -12.504 -1.241 -6.311 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -12.600 -0.142 -7.672 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -12.185 -2.121 -9.210 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -12.288 -3.169 -7.809 1.00 10.00 H new ATOM 0 HE ARG A 17 -14.575 -1.353 -8.419 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -13.245 -4.622 -8.141 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -14.831 -5.389 -8.277 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -16.572 -2.353 -8.636 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -16.702 -4.113 -8.556 1.00 10.00 H new ATOM 258 N TYR A 18 -7.891 1.144 -6.185 1.00 10.00 N ATOM 259 CA TYR A 18 -6.459 1.234 -6.393 1.00 10.00 C ATOM 260 C TYR A 18 -5.813 2.149 -5.368 1.00 10.00 C ATOM 261 O TYR A 18 -5.917 3.366 -5.470 1.00 10.00 O ATOM 262 CB TYR A 18 -6.195 1.795 -7.786 1.00 10.00 C ATOM 263 CG TYR A 18 -5.167 1.055 -8.608 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.814 1.324 -8.447 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.536 0.081 -9.528 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.858 0.648 -9.181 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.586 -0.595 -10.262 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.300 -0.303 -10.155 1.00 10.00 C ATOM 269 OH TYR A 18 -2.306 -0.980 -10.830 1.00 10.00 O ATOM 0 H TYR A 18 -8.325 2.001 -5.843 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.032 0.237 -6.289 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.135 1.805 -8.337 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -5.874 2.832 -7.685 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.503 2.075 -7.736 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.582 -0.149 -9.670 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.806 0.832 -9.024 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.897 -1.378 -10.938 1.00 10.00 H new ATOM 0 HH TYR A 18 -2.711 -1.604 -11.469 1.00 10.00 H new ATOM 279 N THR A 19 -5.186 1.575 -4.366 1.00 10.00 N ATOM 280 CA THR A 19 -4.372 2.344 -3.460 1.00 10.00 C ATOM 281 C THR A 19 -2.943 2.401 -3.991 1.00 10.00 C ATOM 282 O THR A 19 -2.171 1.450 -3.850 1.00 10.00 O ATOM 283 CB THR A 19 -4.458 1.760 -2.042 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.754 2.058 -1.509 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.390 2.317 -1.110 1.00 10.00 C ATOM 0 H THR A 19 -5.226 0.577 -4.160 1.00 10.00 H new ATOM 0 HA THR A 19 -4.741 3.368 -3.397 1.00 10.00 H new ATOM 0 HB THR A 19 -4.292 0.685 -2.111 1.00 10.00 H new ATOM 0 HG1 THR A 19 -6.370 2.264 -2.243 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.499 1.869 -0.122 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.402 2.083 -1.507 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.503 3.398 -1.032 1.00 10.00 H new ATOM 293 N ASP A 20 -2.645 3.497 -4.683 1.00 10.00 N ATOM 294 CA ASP A 20 -1.344 3.711 -5.309 1.00 10.00 C ATOM 295 C ASP A 20 -0.326 4.284 -4.343 1.00 10.00 C ATOM 296 O ASP A 20 -0.380 5.458 -3.997 1.00 10.00 O ATOM 297 CB ASP A 20 -1.453 4.634 -6.530 1.00 10.00 C ATOM 298 CG ASP A 20 -2.394 5.817 -6.350 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.630 5.611 -6.356 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.902 6.950 -6.152 1.00 10.00 O ATOM 0 H ASP A 20 -3.302 4.264 -4.826 1.00 10.00 H new ATOM 0 HA ASP A 20 -1.000 2.727 -5.628 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.460 5.011 -6.774 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.789 4.046 -7.384 1.00 10.00 H new ATOM 305 N VAL A 21 0.625 3.457 -3.934 1.00 10.00 N ATOM 306 CA VAL A 21 1.716 3.928 -3.103 1.00 10.00 C ATOM 307 C VAL A 21 2.923 4.193 -3.981 1.00 10.00 C ATOM 308 O VAL A 21 3.505 3.285 -4.575 1.00 10.00 O ATOM 309 CB VAL A 21 2.049 2.984 -1.903 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.169 1.747 -1.895 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.520 2.592 -1.851 1.00 10.00 C ATOM 0 H VAL A 21 0.661 2.464 -4.164 1.00 10.00 H new ATOM 0 HA VAL A 21 1.399 4.857 -2.629 1.00 10.00 H new ATOM 0 HB VAL A 21 1.836 3.562 -1.004 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.433 1.118 -1.045 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.124 2.045 -1.815 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.317 1.189 -2.819 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.692 1.936 -0.997 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.790 2.071 -2.769 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.132 3.488 -1.749 1.00 10.00 H new ATOM 321 N HIS A 22 3.206 5.466 -4.138 1.00 10.00 N ATOM 322 CA HIS A 22 4.358 5.919 -4.886 1.00 10.00 C ATOM 323 C HIS A 22 5.504 6.256 -3.948 1.00 10.00 C ATOM 324 O HIS A 22 5.405 7.177 -3.142 1.00 10.00 O ATOM 325 CB HIS A 22 3.998 7.131 -5.767 1.00 10.00 C ATOM 326 CG HIS A 22 2.989 8.077 -5.172 1.00 10.00 C ATOM 327 ND1 HIS A 22 3.319 9.267 -4.567 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.636 8.012 -5.145 1.00 10.00 C ATOM 329 CE1 HIS A 22 2.216 9.892 -4.195 1.00 10.00 C ATOM 330 NE2 HIS A 22 1.177 9.152 -4.536 1.00 10.00 N ATOM 0 H HIS A 22 2.641 6.221 -3.749 1.00 10.00 H new ATOM 0 HA HIS A 22 4.679 5.110 -5.542 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.910 7.687 -5.983 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.613 6.766 -6.720 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.029 7.208 -5.533 1.00 10.00 H new ATOM 0 HE1 HIS A 22 2.172 10.848 -3.695 1.00 10.00 H new ATOM 0 HE2 HIS A 22 0.198 9.388 -4.374 1.00 10.00 H new ATOM 339 N ASN A 23 6.576 5.485 -4.034 1.00 10.00 N ATOM 340 CA ASN A 23 7.758 5.731 -3.218 1.00 10.00 C ATOM 341 C ASN A 23 8.614 6.826 -3.869 1.00 10.00 C ATOM 342 O ASN A 23 8.416 7.149 -5.034 1.00 10.00 O ATOM 343 CB ASN A 23 8.573 4.433 -3.046 1.00 10.00 C ATOM 344 CG ASN A 23 9.911 4.633 -2.336 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.027 5.426 -1.403 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.938 3.926 -2.786 1.00 10.00 N ATOM 0 H ASN A 23 6.654 4.683 -4.660 1.00 10.00 H new ATOM 0 HA ASN A 23 7.446 6.068 -2.229 1.00 10.00 H new ATOM 0 HB2 ASN A 23 7.978 3.714 -2.483 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.755 3.997 -4.028 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.857 4.032 -2.357 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.809 3.276 -3.562 1.00 10.00 H new ATOM 353 N GLY A 24 9.534 7.410 -3.111 1.00 10.00 N ATOM 354 CA GLY A 24 10.486 8.354 -3.672 1.00 10.00 C ATOM 355 C GLY A 24 11.781 8.405 -2.877 1.00 10.00 C ATOM 356 O GLY A 24 12.491 9.404 -2.892 1.00 10.00 O ATOM 0 H GLY A 24 9.639 7.246 -2.110 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.705 8.077 -4.703 1.00 10.00 H new ATOM 0 HA3 GLY A 24 10.038 9.347 -3.698 1.00 10.00 H new ATOM 360 N CYS A 25 12.083 7.314 -2.183 1.00 10.00 N ATOM 361 CA CYS A 25 13.271 7.229 -1.334 1.00 10.00 C ATOM 362 C CYS A 25 14.521 6.975 -2.163 1.00 10.00 C ATOM 363 O CYS A 25 15.639 7.072 -1.659 1.00 10.00 O ATOM 364 CB CYS A 25 13.108 6.111 -0.313 1.00 10.00 C ATOM 365 SG CYS A 25 13.165 6.659 1.430 1.00 10.00 S ATOM 0 H CYS A 25 11.516 6.466 -2.191 1.00 10.00 H new ATOM 0 HA CYS A 25 13.381 8.183 -0.819 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.157 5.609 -0.492 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.893 5.372 -0.474 1.00 10.00 H new ATOM 370 N ALA A 26 14.294 6.591 -3.416 1.00 10.00 N ATOM 371 CA ALA A 26 15.354 6.325 -4.399 1.00 10.00 C ATOM 372 C ALA A 26 15.917 4.923 -4.225 1.00 10.00 C ATOM 373 O ALA A 26 16.738 4.472 -5.022 1.00 10.00 O ATOM 374 CB ALA A 26 16.464 7.366 -4.345 1.00 10.00 C ATOM 0 H ALA A 26 13.355 6.452 -3.789 1.00 10.00 H new ATOM 0 HA ALA A 26 14.898 6.394 -5.387 1.00 10.00 H new ATOM 0 HB1 ALA A 26 17.224 7.127 -5.089 1.00 10.00 H new ATOM 0 HB2 ALA A 26 16.049 8.352 -4.554 1.00 10.00 H new ATOM 0 HB3 ALA A 26 16.915 7.365 -3.353 1.00 10.00 H new ATOM 380 N ASP A 27 15.477 4.236 -3.182 1.00 10.00 N ATOM 381 CA ASP A 27 15.848 2.846 -2.990 1.00 10.00 C ATOM 382 C ASP A 27 14.602 1.985 -2.817 1.00 10.00 C ATOM 383 O ASP A 27 13.518 2.489 -2.500 1.00 10.00 O ATOM 384 CB ASP A 27 16.783 2.684 -1.787 1.00 10.00 C ATOM 385 CG ASP A 27 16.081 2.867 -0.456 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.796 4.024 -0.096 1.00 10.00 O ATOM 387 OD2 ASP A 27 15.801 1.853 0.219 1.00 10.00 O ATOM 0 H ASP A 27 14.866 4.617 -2.460 1.00 10.00 H new ATOM 0 HA ASP A 27 16.385 2.513 -3.878 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.236 1.693 -1.818 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.594 3.408 -1.865 1.00 10.00 H new ATOM 392 N ALA A 28 14.763 0.698 -3.074 1.00 10.00 N ATOM 393 CA ALA A 28 13.682 -0.273 -2.943 1.00 10.00 C ATOM 394 C ALA A 28 13.335 -0.510 -1.481 1.00 10.00 C ATOM 395 O ALA A 28 14.178 -0.958 -0.700 1.00 10.00 O ATOM 396 CB ALA A 28 14.070 -1.589 -3.608 1.00 10.00 C ATOM 0 H ALA A 28 15.648 0.293 -3.380 1.00 10.00 H new ATOM 0 HA ALA A 28 12.802 0.132 -3.442 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.254 -2.304 -3.503 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.268 -1.418 -4.666 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.966 -1.987 -3.131 1.00 10.00 H new ATOM 402 N VAL A 29 12.094 -0.236 -1.112 1.00 10.00 N ATOM 403 CA VAL A 29 11.660 -0.445 0.263 1.00 10.00 C ATOM 404 C VAL A 29 10.425 -1.313 0.326 1.00 10.00 C ATOM 405 O VAL A 29 9.518 -1.187 -0.488 1.00 10.00 O ATOM 406 CB VAL A 29 11.388 0.872 1.024 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.666 1.675 1.192 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.331 1.712 0.326 1.00 10.00 C ATOM 0 H VAL A 29 11.375 0.128 -1.737 1.00 10.00 H new ATOM 0 HA VAL A 29 12.493 -0.949 0.753 1.00 10.00 H new ATOM 0 HB VAL A 29 11.010 0.603 2.010 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.448 2.597 1.731 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.393 1.089 1.755 1.00 10.00 H new ATOM 0 HG13 VAL A 29 13.076 1.916 0.211 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.166 2.630 0.889 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.669 1.959 -0.680 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.399 1.149 0.268 1.00 10.00 H new ATOM 418 N SER A 30 10.393 -2.185 1.308 1.00 10.00 N ATOM 419 CA SER A 30 9.291 -3.101 1.468 1.00 10.00 C ATOM 420 C SER A 30 8.225 -2.449 2.304 1.00 10.00 C ATOM 421 O SER A 30 8.473 -2.023 3.429 1.00 10.00 O ATOM 422 CB SER A 30 9.780 -4.381 2.121 1.00 10.00 C ATOM 423 OG SER A 30 11.044 -4.762 1.604 1.00 10.00 O ATOM 0 H SER A 30 11.125 -2.278 2.012 1.00 10.00 H new ATOM 0 HA SER A 30 8.871 -3.352 0.494 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.851 -4.239 3.199 1.00 10.00 H new ATOM 0 HB3 SER A 30 9.058 -5.179 1.951 1.00 10.00 H new ATOM 0 HG SER A 30 11.340 -5.588 2.040 1.00 10.00 H new ATOM 429 N VAL A 31 7.053 -2.318 1.731 1.00 10.00 N ATOM 430 CA VAL A 31 5.956 -1.707 2.418 1.00 10.00 C ATOM 431 C VAL A 31 4.820 -2.705 2.598 1.00 10.00 C ATOM 432 O VAL A 31 4.773 -3.734 1.943 1.00 10.00 O ATOM 433 CB VAL A 31 5.461 -0.456 1.652 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.633 0.309 1.030 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.421 -0.819 0.588 1.00 10.00 C ATOM 0 H VAL A 31 6.840 -2.631 0.784 1.00 10.00 H new ATOM 0 HA VAL A 31 6.300 -1.392 3.403 1.00 10.00 H new ATOM 0 HB VAL A 31 4.975 0.197 2.377 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.256 1.183 0.498 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.316 0.630 1.816 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.162 -0.340 0.332 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.098 0.085 0.072 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.862 -1.509 -0.131 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.562 -1.291 1.065 1.00 10.00 H new ATOM 445 N THR A 32 3.945 -2.401 3.522 1.00 10.00 N ATOM 446 CA THR A 32 2.757 -3.200 3.786 1.00 10.00 C ATOM 447 C THR A 32 1.602 -2.271 4.137 1.00 10.00 C ATOM 448 O THR A 32 1.828 -1.120 4.487 1.00 10.00 O ATOM 449 CB THR A 32 2.993 -4.240 4.924 1.00 10.00 C ATOM 450 OG1 THR A 32 1.844 -4.348 5.774 1.00 10.00 O ATOM 451 CG2 THR A 32 4.206 -3.916 5.773 1.00 10.00 C ATOM 0 H THR A 32 4.031 -1.583 4.125 1.00 10.00 H new ATOM 0 HA THR A 32 2.516 -3.768 2.887 1.00 10.00 H new ATOM 0 HB THR A 32 3.173 -5.191 4.424 1.00 10.00 H new ATOM 0 HG1 THR A 32 2.018 -5.008 6.477 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.320 -4.674 6.548 1.00 10.00 H new ATOM 0 HG22 THR A 32 5.097 -3.902 5.145 1.00 10.00 H new ATOM 0 HG23 THR A 32 4.075 -2.939 6.237 1.00 10.00 H new ATOM 459 N VAL A 33 0.369 -2.749 4.033 1.00 10.00 N ATOM 460 CA VAL A 33 -0.785 -1.894 4.261 1.00 10.00 C ATOM 461 C VAL A 33 -1.802 -2.562 5.156 1.00 10.00 C ATOM 462 O VAL A 33 -1.994 -3.779 5.115 1.00 10.00 O ATOM 463 CB VAL A 33 -1.476 -1.466 2.954 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.238 0.006 2.673 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.991 -2.308 1.794 1.00 10.00 C ATOM 0 H VAL A 33 0.145 -3.715 3.794 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.395 -1.002 4.751 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.548 -1.623 3.073 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.736 0.284 1.744 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.639 0.602 3.493 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.168 0.190 2.580 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.491 -1.990 0.879 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.086 -2.185 1.680 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.218 -3.357 1.986 1.00 10.00 H new ATOM 475 N GLU A 34 -2.444 -1.746 5.965 1.00 10.00 N ATOM 476 CA GLU A 34 -3.415 -2.215 6.921 1.00 10.00 C ATOM 477 C GLU A 34 -4.798 -1.691 6.549 1.00 10.00 C ATOM 478 O GLU A 34 -5.050 -0.486 6.624 1.00 10.00 O ATOM 479 CB GLU A 34 -2.985 -1.725 8.295 1.00 10.00 C ATOM 480 CG GLU A 34 -3.841 -2.221 9.445 1.00 10.00 C ATOM 481 CD GLU A 34 -3.271 -1.818 10.789 1.00 10.00 C ATOM 482 OE1 GLU A 34 -2.643 -0.737 10.871 1.00 10.00 O ATOM 483 OE2 GLU A 34 -3.440 -2.581 11.764 1.00 10.00 O ATOM 0 H GLU A 34 -2.304 -0.736 5.975 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.470 -3.304 6.925 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -1.954 -2.033 8.469 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -2.996 -0.635 8.296 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -4.850 -1.822 9.344 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -3.921 -3.307 9.396 1.00 10.00 H new ATOM 490 N TYR A 35 -5.674 -2.583 6.108 1.00 10.00 N ATOM 491 CA TYR A 35 -7.000 -2.183 5.661 1.00 10.00 C ATOM 492 C TYR A 35 -8.001 -2.208 6.794 1.00 10.00 C ATOM 493 O TYR A 35 -7.780 -2.832 7.829 1.00 10.00 O ATOM 494 CB TYR A 35 -7.524 -3.085 4.538 1.00 10.00 C ATOM 495 CG TYR A 35 -6.529 -3.348 3.438 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.531 -4.298 3.588 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.606 -2.657 2.244 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.632 -4.551 2.571 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.710 -2.899 1.222 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.729 -3.847 1.390 1.00 10.00 C ATOM 501 OH TYR A 35 -3.848 -4.102 0.368 1.00 10.00 O ATOM 0 H TYR A 35 -5.491 -3.585 6.050 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.893 -1.165 5.286 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.833 -4.038 4.968 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.413 -2.627 4.105 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.455 -4.849 4.514 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.380 -1.916 2.108 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.859 -5.294 2.700 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.779 -2.347 0.296 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.320 -4.546 -0.367 1.00 10.00 H new ATOM 511 N THR A 36 -9.101 -1.514 6.562 1.00 10.00 N ATOM 512 CA THR A 36 -10.247 -1.506 7.451 1.00 10.00 C ATOM 513 C THR A 36 -10.688 -2.921 7.868 1.00 10.00 C ATOM 514 O THR A 36 -11.061 -3.140 9.020 1.00 10.00 O ATOM 515 CB THR A 36 -11.419 -0.771 6.765 1.00 10.00 C ATOM 516 OG1 THR A 36 -11.065 0.597 6.559 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.701 -0.850 7.585 1.00 10.00 C ATOM 0 H THR A 36 -9.224 -0.930 5.735 1.00 10.00 H new ATOM 0 HA THR A 36 -9.951 -0.986 8.362 1.00 10.00 H new ATOM 0 HB THR A 36 -11.608 -1.261 5.810 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.180 0.647 6.141 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.499 -0.320 7.065 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.985 -1.894 7.717 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.538 -0.393 8.561 1.00 10.00 H new ATOM 525 N HIS A 37 -10.638 -3.882 6.947 1.00 10.00 N ATOM 526 CA HIS A 37 -11.024 -5.253 7.282 1.00 10.00 C ATOM 527 C HIS A 37 -9.781 -6.108 7.499 1.00 10.00 C ATOM 528 O HIS A 37 -9.427 -6.418 8.633 1.00 10.00 O ATOM 529 CB HIS A 37 -11.921 -5.872 6.200 1.00 10.00 C ATOM 530 CG HIS A 37 -13.260 -5.213 6.066 1.00 10.00 C ATOM 531 ND1 HIS A 37 -14.438 -5.805 6.469 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.600 -4.005 5.566 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.445 -4.987 6.223 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.963 -3.888 5.678 1.00 10.00 N ATOM 0 H HIS A 37 -10.340 -3.743 5.981 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.602 -5.221 8.206 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.405 -5.820 5.241 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -12.069 -6.928 6.426 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -12.925 -3.269 5.155 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.486 -5.185 6.433 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.514 -3.081 5.386 1.00 10.00 H new ATOM 543 N GLY A 38 -9.118 -6.480 6.410 1.00 10.00 N ATOM 544 CA GLY A 38 -7.896 -7.249 6.519 1.00 10.00 C ATOM 545 C GLY A 38 -7.588 -8.011 5.246 1.00 10.00 C ATOM 546 O GLY A 38 -7.279 -9.198 5.288 1.00 10.00 O ATOM 0 H GLY A 38 -9.406 -6.263 5.456 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -7.067 -6.581 6.751 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.982 -7.950 7.349 1.00 10.00 H new ATOM 550 N GLN A 39 -7.691 -7.330 4.111 1.00 10.00 N ATOM 551 CA GLN A 39 -7.413 -7.950 2.822 1.00 10.00 C ATOM 552 C GLN A 39 -5.947 -8.373 2.770 1.00 10.00 C ATOM 553 O GLN A 39 -5.063 -7.627 3.195 1.00 10.00 O ATOM 554 CB GLN A 39 -7.732 -6.966 1.685 1.00 10.00 C ATOM 555 CG GLN A 39 -8.379 -7.600 0.458 1.00 10.00 C ATOM 556 CD GLN A 39 -7.521 -8.679 -0.171 1.00 10.00 C ATOM 557 OE1 GLN A 39 -7.623 -9.852 0.175 1.00 10.00 O ATOM 558 NE2 GLN A 39 -6.668 -8.286 -1.098 1.00 10.00 N ATOM 0 H GLN A 39 -7.965 -6.349 4.057 1.00 10.00 H new ATOM 0 HA GLN A 39 -8.041 -8.832 2.698 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -8.395 -6.191 2.069 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -6.809 -6.474 1.379 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.341 -8.027 0.741 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -8.579 -6.825 -0.282 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -6.614 -7.301 -1.357 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -6.062 -8.967 -1.556 1.00 10.00 H new ATOM 567 N TRP A 40 -5.696 -9.568 2.256 1.00 10.00 N ATOM 568 CA TRP A 40 -4.353 -10.117 2.232 1.00 10.00 C ATOM 569 C TRP A 40 -3.477 -9.414 1.193 1.00 10.00 C ATOM 570 O TRP A 40 -3.564 -9.687 -0.008 1.00 10.00 O ATOM 571 CB TRP A 40 -4.404 -11.623 1.972 1.00 10.00 C ATOM 572 CG TRP A 40 -3.054 -12.265 1.924 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.376 -12.636 0.806 1.00 10.00 C ATOM 574 CD2 TRP A 40 -2.218 -12.606 3.036 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.169 -13.185 1.148 1.00 10.00 N ATOM 576 CE2 TRP A 40 -1.048 -13.181 2.511 1.00 10.00 C ATOM 577 CE3 TRP A 40 -2.345 -12.484 4.422 1.00 10.00 C ATOM 578 CZ2 TRP A 40 -0.009 -13.629 3.322 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -1.313 -12.929 5.228 1.00 10.00 C ATOM 580 CH2 TRP A 40 -0.158 -13.497 4.675 1.00 10.00 C ATOM 0 H TRP A 40 -6.408 -10.175 1.850 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.900 -9.945 3.208 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.997 -12.099 2.753 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -4.918 -11.804 1.028 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.737 -12.515 -0.205 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.473 -13.540 0.493 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -3.233 -12.050 4.856 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 0.883 -14.065 2.898 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -1.399 -12.837 6.301 1.00 10.00 H new ATOM 0 HH2 TRP A 40 0.630 -13.837 5.330 1.00 10.00 H new ATOM 591 N ALA A 41 -2.647 -8.494 1.679 1.00 10.00 N ATOM 592 CA ALA A 41 -1.666 -7.792 0.849 1.00 10.00 C ATOM 593 C ALA A 41 -0.632 -6.999 1.670 1.00 10.00 C ATOM 594 O ALA A 41 0.019 -6.115 1.118 1.00 10.00 O ATOM 595 CB ALA A 41 -2.353 -6.819 -0.103 1.00 10.00 C ATOM 0 H ALA A 41 -2.634 -8.213 2.659 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.145 -8.574 0.297 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.602 -6.311 -0.708 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.034 -7.367 -0.754 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.915 -6.083 0.472 1.00 10.00 H new ATOM 601 N PRO A 42 -0.407 -7.284 2.974 1.00 10.00 N ATOM 602 CA PRO A 42 0.409 -6.419 3.800 1.00 10.00 C ATOM 603 C PRO A 42 1.898 -6.769 3.721 1.00 10.00 C ATOM 604 O PRO A 42 2.511 -7.073 4.740 1.00 10.00 O ATOM 605 CB PRO A 42 -0.150 -6.651 5.223 1.00 10.00 C ATOM 606 CG PRO A 42 -1.066 -7.838 5.120 1.00 10.00 C ATOM 607 CD PRO A 42 -0.845 -8.443 3.758 1.00 10.00 C ATOM 0 HA PRO A 42 0.359 -5.378 3.482 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.656 -6.840 5.933 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.688 -5.772 5.579 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -0.849 -8.563 5.905 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.106 -7.536 5.244 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -0.091 -9.229 3.779 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -1.756 -8.886 3.356 1.00 10.00 H new ATOM 615 N CYS A 43 2.456 -6.720 2.500 1.00 10.00 N ATOM 616 CA CYS A 43 3.908 -6.820 2.268 1.00 10.00 C ATOM 617 C CYS A 43 4.231 -6.819 0.767 1.00 10.00 C ATOM 618 O CYS A 43 3.842 -7.726 0.035 1.00 10.00 O ATOM 619 CB CYS A 43 4.519 -8.055 2.940 1.00 10.00 C ATOM 620 SG CYS A 43 5.395 -7.691 4.503 1.00 10.00 S ATOM 0 H CYS A 43 1.913 -6.610 1.644 1.00 10.00 H new ATOM 0 HA CYS A 43 4.358 -5.938 2.725 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.727 -8.778 3.138 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.215 -8.527 2.246 1.00 10.00 H new ATOM 625 N ARG A 44 4.924 -5.774 0.325 1.00 10.00 N ATOM 626 CA ARG A 44 5.331 -5.610 -1.065 1.00 10.00 C ATOM 627 C ARG A 44 6.530 -4.666 -1.138 1.00 10.00 C ATOM 628 O ARG A 44 6.488 -3.574 -0.579 1.00 10.00 O ATOM 629 CB ARG A 44 4.177 -5.025 -1.889 1.00 10.00 C ATOM 630 CG ARG A 44 3.536 -5.989 -2.876 1.00 10.00 C ATOM 631 CD ARG A 44 4.408 -6.211 -4.104 1.00 10.00 C ATOM 632 NE ARG A 44 5.410 -7.261 -3.906 1.00 10.00 N ATOM 633 CZ ARG A 44 6.556 -7.332 -4.584 1.00 10.00 C ATOM 634 NH1 ARG A 44 6.903 -6.364 -5.424 1.00 10.00 N ATOM 635 NH2 ARG A 44 7.365 -8.370 -4.409 1.00 10.00 N ATOM 0 H ARG A 44 5.222 -5.009 0.930 1.00 10.00 H new ATOM 0 HA ARG A 44 5.602 -6.585 -1.470 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.408 -4.665 -1.205 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.546 -4.159 -2.438 1.00 10.00 H new ATOM 0 HG2 ARG A 44 3.353 -6.944 -2.383 1.00 10.00 H new ATOM 0 HG3 ARG A 44 2.566 -5.599 -3.186 1.00 10.00 H new ATOM 0 HD2 ARG A 44 3.775 -6.475 -4.951 1.00 10.00 H new ATOM 0 HD3 ARG A 44 4.911 -5.279 -4.360 1.00 10.00 H new ATOM 0 HE ARG A 44 5.220 -7.980 -3.208 1.00 10.00 H new ATOM 0 HH11 ARG A 44 6.291 -5.558 -5.554 1.00 10.00 H new ATOM 0 HH12 ARG A 44 7.781 -6.426 -5.939 1.00 10.00 H new ATOM 0 HH21 ARG A 44 7.109 -9.111 -3.757 1.00 10.00 H new ATOM 0 HH22 ARG A 44 8.242 -8.426 -4.927 1.00 10.00 H new ATOM 649 N VAL A 45 7.594 -5.073 -1.815 1.00 10.00 N ATOM 650 CA VAL A 45 8.749 -4.201 -1.976 1.00 10.00 C ATOM 651 C VAL A 45 8.543 -3.254 -3.147 1.00 10.00 C ATOM 652 O VAL A 45 8.096 -3.654 -4.224 1.00 10.00 O ATOM 653 CB VAL A 45 10.078 -4.983 -2.144 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.876 -6.229 -2.981 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.165 -4.104 -2.767 1.00 10.00 C ATOM 0 H VAL A 45 7.682 -5.988 -2.256 1.00 10.00 H new ATOM 0 HA VAL A 45 8.835 -3.625 -1.055 1.00 10.00 H new ATOM 0 HB VAL A 45 10.405 -5.282 -1.148 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.824 -6.757 -3.082 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.148 -6.879 -2.496 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.510 -5.948 -3.969 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.084 -4.681 -2.872 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.838 -3.762 -3.749 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.349 -3.242 -2.125 1.00 10.00 H new ATOM 665 N ILE A 46 8.859 -1.998 -2.911 1.00 10.00 N ATOM 666 CA ILE A 46 8.691 -0.958 -3.879 1.00 10.00 C ATOM 667 C ILE A 46 9.978 -0.744 -4.635 1.00 10.00 C ATOM 668 O ILE A 46 11.068 -0.956 -4.108 1.00 10.00 O ATOM 669 CB ILE A 46 8.314 0.371 -3.183 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.215 1.102 -3.936 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.528 1.263 -2.996 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.830 0.605 -3.584 1.00 10.00 C ATOM 0 H ILE A 46 9.245 -1.676 -2.024 1.00 10.00 H new ATOM 0 HA ILE A 46 7.896 -1.258 -4.562 1.00 10.00 H new ATOM 0 HB ILE A 46 7.929 0.119 -2.195 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.279 2.168 -3.718 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.376 0.985 -5.008 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.227 2.188 -2.504 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.266 0.748 -2.381 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.963 1.494 -3.968 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.087 1.164 -4.153 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.751 -0.455 -3.827 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.653 0.747 -2.518 1.00 10.00 H new ATOM 684 N GLU A 47 9.840 -0.341 -5.867 1.00 10.00 N ATOM 685 CA GLU A 47 10.959 0.142 -6.626 1.00 10.00 C ATOM 686 C GLU A 47 11.116 1.631 -6.348 1.00 10.00 C ATOM 687 O GLU A 47 10.130 2.300 -6.048 1.00 10.00 O ATOM 688 CB GLU A 47 10.722 -0.151 -8.100 1.00 10.00 C ATOM 689 CG GLU A 47 10.276 -1.582 -8.321 1.00 10.00 C ATOM 690 CD GLU A 47 10.338 -1.987 -9.777 1.00 10.00 C ATOM 691 OE1 GLU A 47 9.521 -1.469 -10.572 1.00 10.00 O ATOM 692 OE2 GLU A 47 11.192 -2.823 -10.134 1.00 10.00 O ATOM 0 H GLU A 47 8.953 -0.338 -6.371 1.00 10.00 H new ATOM 0 HA GLU A 47 11.885 -0.357 -6.339 1.00 10.00 H new ATOM 0 HB2 GLU A 47 9.966 0.530 -8.490 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.638 0.036 -8.660 1.00 10.00 H new ATOM 0 HG2 GLU A 47 10.905 -2.251 -7.734 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.256 -1.702 -7.956 1.00 10.00 H new ATOM 699 N PRO A 48 12.350 2.148 -6.345 1.00 10.00 N ATOM 700 CA PRO A 48 12.613 3.580 -6.231 1.00 10.00 C ATOM 701 C PRO A 48 11.682 4.426 -7.092 1.00 10.00 C ATOM 702 O PRO A 48 11.891 4.562 -8.297 1.00 10.00 O ATOM 703 CB PRO A 48 14.039 3.723 -6.748 1.00 10.00 C ATOM 704 CG PRO A 48 14.681 2.388 -6.587 1.00 10.00 C ATOM 705 CD PRO A 48 13.590 1.366 -6.391 1.00 10.00 C ATOM 0 HA PRO A 48 12.462 3.925 -5.208 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.044 4.033 -7.793 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.581 4.485 -6.187 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.278 2.144 -7.466 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.358 2.391 -5.733 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.573 0.644 -7.207 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.737 0.802 -5.470 1.00 10.00 H new ATOM 713 N GLY A 49 10.634 4.964 -6.481 1.00 10.00 N ATOM 714 CA GLY A 49 9.734 5.833 -7.219 1.00 10.00 C ATOM 715 C GLY A 49 8.620 5.051 -7.874 1.00 10.00 C ATOM 716 O GLY A 49 7.886 5.578 -8.711 1.00 10.00 O ATOM 0 H GLY A 49 10.392 4.818 -5.501 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.310 6.576 -6.544 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.294 6.376 -7.980 1.00 10.00 H new ATOM 720 N GLY A 50 8.500 3.789 -7.491 1.00 10.00 N ATOM 721 CA GLY A 50 7.513 2.920 -8.078 1.00 10.00 C ATOM 722 C GLY A 50 6.244 2.862 -7.268 1.00 10.00 C ATOM 723 O GLY A 50 6.114 3.554 -6.255 1.00 10.00 O ATOM 0 H GLY A 50 9.079 3.351 -6.774 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.282 3.265 -9.086 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.927 1.916 -8.172 1.00 10.00 H new ATOM 727 N TRP A 51 5.316 2.029 -7.716 1.00 10.00 N ATOM 728 CA TRP A 51 4.021 1.889 -7.075 1.00 10.00 C ATOM 729 C TRP A 51 3.821 0.494 -6.504 1.00 10.00 C ATOM 730 O TRP A 51 4.560 -0.445 -6.809 1.00 10.00 O ATOM 731 CB TRP A 51 2.895 2.180 -8.070 1.00 10.00 C ATOM 732 CG TRP A 51 2.542 3.629 -8.215 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.250 4.717 -7.791 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.359 4.139 -8.829 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.568 5.869 -8.115 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.407 5.536 -8.751 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.262 3.539 -9.436 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.396 6.347 -9.263 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.743 4.339 -9.947 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.668 5.731 -9.856 1.00 10.00 C ATOM 0 H TRP A 51 5.441 1.432 -8.534 1.00 10.00 H new ATOM 0 HA TRP A 51 3.993 2.609 -6.257 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.183 1.791 -9.047 1.00 10.00 H new ATOM 0 HB3 TRP A 51 2.005 1.633 -7.759 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.200 4.680 -7.279 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.880 6.819 -7.912 1.00 10.00 H new ATOM 0 HE3 TRP A 51 0.196 2.463 -9.507 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.452 7.423 -9.193 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.598 3.882 -10.423 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.468 6.332 -10.263 1.00 10.00 H new ATOM 751 N ALA A 52 2.797 0.386 -5.681 1.00 10.00 N ATOM 752 CA ALA A 52 2.342 -0.876 -5.148 1.00 10.00 C ATOM 753 C ALA A 52 0.833 -0.812 -5.062 1.00 10.00 C ATOM 754 O ALA A 52 0.284 0.053 -4.389 1.00 10.00 O ATOM 755 CB ALA A 52 2.958 -1.154 -3.779 1.00 10.00 C ATOM 0 H ALA A 52 2.252 1.186 -5.361 1.00 10.00 H new ATOM 0 HA ALA A 52 2.652 -1.694 -5.799 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.596 -2.111 -3.405 1.00 10.00 H new ATOM 0 HB2 ALA A 52 4.044 -1.187 -3.868 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.675 -0.362 -3.085 1.00 10.00 H new ATOM 761 N THR A 53 0.170 -1.686 -5.784 1.00 10.00 N ATOM 762 CA THR A 53 -1.274 -1.658 -5.871 1.00 10.00 C ATOM 763 C THR A 53 -1.894 -2.419 -4.728 1.00 10.00 C ATOM 764 O THR A 53 -1.544 -3.571 -4.464 1.00 10.00 O ATOM 765 CB THR A 53 -1.734 -2.263 -7.204 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.141 -1.541 -8.291 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.251 -2.249 -7.330 1.00 10.00 C ATOM 0 H THR A 53 0.611 -2.431 -6.324 1.00 10.00 H new ATOM 0 HA THR A 53 -1.598 -0.619 -5.815 1.00 10.00 H new ATOM 0 HB THR A 53 -1.410 -3.303 -7.236 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.843 -1.233 -8.901 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.541 -2.685 -8.286 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.689 -2.830 -6.519 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.611 -1.222 -7.276 1.00 10.00 H new ATOM 775 N PHE A 54 -2.835 -1.776 -4.066 1.00 10.00 N ATOM 776 CA PHE A 54 -3.471 -2.367 -2.921 1.00 10.00 C ATOM 777 C PHE A 54 -4.955 -2.108 -3.008 1.00 10.00 C ATOM 778 O PHE A 54 -5.377 -1.137 -3.643 1.00 10.00 O ATOM 779 CB PHE A 54 -2.852 -1.831 -1.614 1.00 10.00 C ATOM 780 CG PHE A 54 -1.420 -2.255 -1.428 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.086 -3.594 -1.317 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.409 -1.309 -1.359 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.226 -3.977 -1.142 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.904 -1.690 -1.181 1.00 10.00 C ATOM 785 CZ PHE A 54 1.221 -3.049 -1.099 1.00 10.00 C ATOM 0 H PHE A 54 -3.172 -0.844 -4.307 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.309 -3.445 -2.913 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.907 -0.742 -1.612 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.442 -2.182 -0.768 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.861 -4.345 -1.368 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.653 -0.260 -1.446 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.467 -5.024 -1.038 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.682 -0.944 -1.106 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.250 -3.361 -1.002 1.00 10.00 H new ATOM 795 N ALA A 55 -5.737 -3.005 -2.435 1.00 10.00 N ATOM 796 CA ALA A 55 -7.181 -2.960 -2.584 1.00 10.00 C ATOM 797 C ALA A 55 -7.741 -1.701 -1.958 1.00 10.00 C ATOM 798 O ALA A 55 -7.901 -1.612 -0.741 1.00 10.00 O ATOM 799 CB ALA A 55 -7.827 -4.206 -1.995 1.00 10.00 C ATOM 0 H ALA A 55 -5.396 -3.776 -1.861 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.416 -2.939 -3.648 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -8.908 -4.148 -2.119 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.449 -5.090 -2.510 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.587 -4.274 -0.934 1.00 10.00 H new ATOM 805 N GLY A 56 -7.989 -0.715 -2.807 1.00 10.00 N ATOM 806 CA GLY A 56 -8.564 0.520 -2.345 1.00 10.00 C ATOM 807 C GLY A 56 -10.002 0.319 -1.892 1.00 10.00 C ATOM 808 O GLY A 56 -10.543 -0.781 -2.034 1.00 10.00 O ATOM 0 H GLY A 56 -7.800 -0.753 -3.809 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.971 0.914 -1.520 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.531 1.261 -3.144 1.00 10.00 H new ATOM 812 N TYR A 57 -10.658 1.370 -1.408 1.00 10.00 N ATOM 813 CA TYR A 57 -11.985 1.216 -0.820 1.00 10.00 C ATOM 814 C TYR A 57 -13.069 1.250 -1.905 1.00 10.00 C ATOM 815 O TYR A 57 -14.141 1.836 -1.735 1.00 10.00 O ATOM 816 CB TYR A 57 -12.206 2.300 0.245 1.00 10.00 C ATOM 817 CG TYR A 57 -12.361 3.715 -0.294 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.276 4.392 -0.841 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.589 4.372 -0.255 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.406 5.674 -1.330 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.724 5.660 -0.746 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.659 6.302 -1.277 1.00 10.00 C ATOM 823 OH TYR A 57 -12.756 7.582 -1.778 1.00 10.00 O ATOM 0 H TYR A 57 -10.299 2.325 -1.411 1.00 10.00 H new ATOM 0 HA TYR A 57 -12.053 0.243 -0.334 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.098 2.047 0.819 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.365 2.282 0.938 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.314 3.904 -0.883 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.448 3.870 0.164 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -10.554 6.189 -1.749 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.684 6.154 -0.705 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.677 7.902 -1.682 1.00 10.00 H new ATOM 887 N TYR A 63 -10.475 -0.637 3.211 1.00 10.00 N ATOM 888 CA TYR A 63 -9.874 0.658 3.008 1.00 10.00 C ATOM 889 C TYR A 63 -8.532 0.685 3.708 1.00 10.00 C ATOM 890 O TYR A 63 -8.468 0.585 4.933 1.00 10.00 O ATOM 891 CB TYR A 63 -10.794 1.770 3.531 1.00 10.00 C ATOM 892 CG TYR A 63 -10.168 3.151 3.557 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.741 3.776 2.391 1.00 10.00 C ATOM 894 CD2 TYR A 63 -10.010 3.829 4.757 1.00 10.00 C ATOM 895 CE1 TYR A 63 -9.174 5.039 2.425 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.446 5.089 4.800 1.00 10.00 C ATOM 897 CZ TYR A 63 -9.029 5.690 3.632 1.00 10.00 C ATOM 898 OH TYR A 63 -8.470 6.949 3.669 1.00 10.00 O ATOM 0 HA TYR A 63 -9.728 0.834 1.942 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.690 1.804 2.911 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.115 1.512 4.540 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.853 3.269 1.444 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.334 3.362 5.675 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.847 5.512 1.511 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.332 5.601 5.744 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.441 7.267 4.595 1.00 10.00 H new ATOM 908 N VAL A 64 -7.460 0.743 2.935 1.00 10.00 N ATOM 909 CA VAL A 64 -6.140 0.851 3.515 1.00 10.00 C ATOM 910 C VAL A 64 -6.082 2.130 4.347 1.00 10.00 C ATOM 911 O VAL A 64 -6.485 3.201 3.887 1.00 10.00 O ATOM 912 CB VAL A 64 -5.006 0.821 2.445 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.569 0.587 1.042 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.169 2.094 2.481 1.00 10.00 C ATOM 0 H VAL A 64 -7.481 0.717 1.916 1.00 10.00 H new ATOM 0 HA VAL A 64 -5.967 -0.019 4.149 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.354 -0.017 2.693 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.752 0.572 0.320 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.095 -0.367 1.015 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.262 1.390 0.789 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.389 2.038 1.722 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.807 2.955 2.282 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.712 2.201 3.465 1.00 10.00 H new ATOM 924 N THR A 65 -5.642 2.008 5.583 1.00 10.00 N ATOM 925 CA THR A 65 -5.628 3.147 6.477 1.00 10.00 C ATOM 926 C THR A 65 -4.217 3.482 6.914 1.00 10.00 C ATOM 927 O THR A 65 -3.873 4.649 7.112 1.00 10.00 O ATOM 928 CB THR A 65 -6.493 2.895 7.736 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.060 1.689 8.384 1.00 10.00 O ATOM 930 CG2 THR A 65 -7.975 2.772 7.400 1.00 10.00 C ATOM 0 H THR A 65 -5.292 1.140 5.988 1.00 10.00 H new ATOM 0 HA THR A 65 -6.046 3.985 5.920 1.00 10.00 H new ATOM 0 HB THR A 65 -6.366 3.753 8.396 1.00 10.00 H new ATOM 0 HG1 THR A 65 -5.827 1.020 7.707 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.542 2.596 8.314 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.320 3.694 6.931 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.125 1.938 6.714 1.00 10.00 H new ATOM 938 N GLY A 66 -3.404 2.456 7.064 1.00 10.00 N ATOM 939 CA GLY A 66 -2.051 2.667 7.507 1.00 10.00 C ATOM 940 C GLY A 66 -1.060 1.826 6.749 1.00 10.00 C ATOM 941 O GLY A 66 -1.241 0.620 6.595 1.00 10.00 O ATOM 0 H GLY A 66 -3.656 1.484 6.887 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.794 3.720 7.391 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -1.980 2.437 8.570 1.00 10.00 H new ATOM 945 N LEU A 67 -0.025 2.470 6.259 1.00 10.00 N ATOM 946 CA LEU A 67 1.090 1.769 5.660 1.00 10.00 C ATOM 947 C LEU A 67 2.035 1.339 6.777 1.00 10.00 C ATOM 948 O LEU A 67 2.119 1.988 7.819 1.00 10.00 O ATOM 949 CB LEU A 67 1.813 2.647 4.619 1.00 10.00 C ATOM 950 CG LEU A 67 1.403 2.429 3.155 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.759 3.640 2.324 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.110 1.233 2.559 1.00 10.00 C ATOM 0 H LEU A 67 0.069 3.486 6.264 1.00 10.00 H new ATOM 0 HA LEU A 67 0.729 0.891 5.124 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.640 3.693 4.872 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.885 2.471 4.706 1.00 10.00 H new ATOM 0 HG LEU A 67 0.326 2.260 3.145 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.463 3.471 1.289 1.00 10.00 H new ATOM 0 HD12 LEU A 67 1.237 4.514 2.713 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.835 3.810 2.370 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.798 1.106 1.522 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.188 1.391 2.597 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.854 0.339 3.127 1.00 10.00 H new ATOM 964 N HIS A 68 2.699 0.230 6.565 1.00 10.00 N ATOM 965 CA HIS A 68 3.612 -0.355 7.531 1.00 10.00 C ATOM 966 C HIS A 68 4.879 -0.749 6.785 1.00 10.00 C ATOM 967 O HIS A 68 4.805 -1.065 5.607 1.00 10.00 O ATOM 968 CB HIS A 68 2.972 -1.599 8.160 1.00 10.00 C ATOM 969 CG HIS A 68 1.913 -1.321 9.195 1.00 10.00 C ATOM 970 ND1 HIS A 68 2.007 -1.768 10.492 1.00 10.00 N ATOM 971 CD2 HIS A 68 0.718 -0.683 9.110 1.00 10.00 C ATOM 972 CE1 HIS A 68 0.923 -1.421 11.161 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.120 -0.760 10.347 1.00 10.00 N ATOM 0 H HIS A 68 2.622 -0.306 5.701 1.00 10.00 H new ATOM 0 HA HIS A 68 3.840 0.356 8.325 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.532 -2.203 7.366 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.757 -2.200 8.619 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.311 -0.203 8.232 1.00 10.00 H new ATOM 0 HE1 HIS A 68 0.726 -1.641 12.200 1.00 10.00 H new ATOM 0 HE2 HIS A 68 -0.790 -0.372 10.594 1.00 10.00 H new ATOM 982 N THR A 69 6.039 -0.688 7.403 1.00 10.00 N ATOM 983 CA THR A 69 7.240 -1.106 6.693 1.00 10.00 C ATOM 984 C THR A 69 7.397 -2.622 6.752 1.00 10.00 C ATOM 985 O THR A 69 7.283 -3.232 7.816 1.00 10.00 O ATOM 986 CB THR A 69 8.507 -0.413 7.219 1.00 10.00 C ATOM 987 OG1 THR A 69 8.149 0.522 8.249 1.00 10.00 O ATOM 988 CG2 THR A 69 9.232 0.316 6.081 1.00 10.00 C ATOM 0 H THR A 69 6.181 -0.366 8.360 1.00 10.00 H new ATOM 0 HA THR A 69 7.117 -0.800 5.654 1.00 10.00 H new ATOM 0 HB THR A 69 9.178 -1.167 7.629 1.00 10.00 H new ATOM 0 HG1 THR A 69 8.957 0.963 8.586 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.127 0.801 6.471 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.515 -0.402 5.311 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.570 1.068 5.651 1.00 10.00 H new ATOM 996 N CYS A 70 7.619 -3.227 5.597 1.00 10.00 N ATOM 997 CA CYS A 70 7.749 -4.668 5.497 1.00 10.00 C ATOM 998 C CYS A 70 9.229 -5.052 5.522 1.00 10.00 C ATOM 999 O CYS A 70 10.087 -4.209 5.259 1.00 10.00 O ATOM 1000 CB CYS A 70 7.077 -5.156 4.205 1.00 10.00 C ATOM 1001 SG CYS A 70 7.190 -6.952 3.902 1.00 10.00 S ATOM 0 H CYS A 70 7.713 -2.735 4.708 1.00 10.00 H new ATOM 0 HA CYS A 70 7.255 -5.144 6.344 1.00 10.00 H new ATOM 0 HB2 CYS A 70 6.025 -4.874 4.233 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.525 -4.632 3.361 1.00 10.00 H new ATOM 1006 N ASP A 71 9.533 -6.300 5.851 1.00 10.00 N ATOM 1007 CA ASP A 71 10.894 -6.809 5.757 1.00 10.00 C ATOM 1008 C ASP A 71 10.931 -7.911 4.722 1.00 10.00 C ATOM 1009 O ASP A 71 9.937 -8.603 4.558 1.00 10.00 O ATOM 1010 CB ASP A 71 11.405 -7.340 7.105 1.00 10.00 C ATOM 1011 CG ASP A 71 10.518 -8.416 7.696 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.525 -8.076 8.374 1.00 10.00 O ATOM 1013 OD2 ASP A 71 10.796 -9.610 7.457 1.00 10.00 O ATOM 0 H ASP A 71 8.852 -6.981 6.187 1.00 10.00 H new ATOM 0 HA ASP A 71 11.549 -5.988 5.465 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.411 -7.739 6.974 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.480 -6.512 7.810 1.00 10.00 H new