USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 475 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 SER OG : rot 16:sc= 0.864 USER MOD Single : A 4 LYS NZ :NH3+ -116:sc= -1.24 (180deg=-3.29!) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.219) USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.117) USER MOD Single : A 13 ASN : amide:sc= -6.53! K(o=-6.5!,f=-0.86) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 97:sc= 1.18 USER MOD Single : A 31 SER OG : rot 71:sc= 0.756 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 90:sc= 1.38 USER MOD Single : A 36 GLN : amide:sc= -9.52! C(o=-9.5!,f=-7.3!) USER MOD Single : A 41 LYS NZ :NH3+ -160:sc= -1.22 (180deg=-2.03!) USER MOD Single : A 51 ASN : amide:sc= -16! C(o=-16!,f=-3.5!) USER MOD Single : A 55 ASN : amide:sc= -6.27! C(o=-6.3!,f=-6.6!) USER MOD Single : A 60 THR OG1 : rot -29:sc= 0.255 USER MOD Single : A 61 SER OG : rot 180:sc= -0.102 USER MOD Single : A 62 CYS SG : rot -12:sc= -6.14! USER MOD ----------------------------------------------------------------- ATOM 11 N SER A 2 -8.654 -9.423 1.382 1.00 0.00 N ATOM 12 CA SER A 2 -8.778 -8.308 2.364 1.00 0.00 C ATOM 13 C SER A 2 -7.893 -7.146 1.927 1.00 0.00 C ATOM 14 O SER A 2 -7.617 -6.246 2.693 1.00 0.00 O ATOM 15 CB SER A 2 -8.321 -8.787 3.744 1.00 0.00 C ATOM 16 OG SER A 2 -8.113 -10.191 3.709 1.00 0.00 O ATOM 0 HA SER A 2 -9.818 -7.985 2.411 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.401 -8.279 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.071 -8.538 4.495 1.00 0.00 H new ATOM 0 HG SER A 2 -8.057 -10.490 2.777 1.00 0.00 H new ATOM 22 N ALA A 3 -7.437 -7.154 0.712 1.00 0.00 N ATOM 23 CA ALA A 3 -6.561 -6.047 0.253 1.00 0.00 C ATOM 24 C ALA A 3 -7.393 -4.801 -0.005 1.00 0.00 C ATOM 25 O ALA A 3 -6.941 -3.690 0.186 1.00 0.00 O ATOM 26 CB ALA A 3 -5.859 -6.454 -1.035 1.00 0.00 C ATOM 0 H ALA A 3 -7.631 -7.876 0.018 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.822 -5.835 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.216 -5.641 -1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.255 -7.343 -0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.603 -6.670 -1.802 1.00 0.00 H new ATOM 32 N LYS A 4 -8.614 -4.972 -0.412 1.00 0.00 N ATOM 33 CA LYS A 4 -9.470 -3.789 -0.652 1.00 0.00 C ATOM 34 C LYS A 4 -9.992 -3.322 0.705 1.00 0.00 C ATOM 35 O LYS A 4 -10.152 -2.145 0.958 1.00 0.00 O ATOM 36 CB LYS A 4 -10.622 -4.170 -1.587 1.00 0.00 C ATOM 37 CG LYS A 4 -11.620 -3.012 -1.679 1.00 0.00 C ATOM 38 CD LYS A 4 -12.476 -3.164 -2.944 1.00 0.00 C ATOM 39 CE LYS A 4 -11.630 -2.906 -4.201 1.00 0.00 C ATOM 40 NZ LYS A 4 -11.121 -4.203 -4.731 1.00 0.00 N ATOM 0 H LYS A 4 -9.053 -5.876 -0.588 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.911 -2.984 -1.130 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.235 -4.408 -2.578 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.122 -5.065 -1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.259 -2.999 -0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.087 -2.061 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.901 -4.167 -2.984 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -13.312 -2.465 -2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.229 -2.401 -4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.796 -2.246 -3.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.083 -4.219 -4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.512 -4.985 -4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.413 -4.311 -5.723 1.00 0.00 H new ATOM 54 N ARG A 5 -10.232 -4.254 1.588 1.00 0.00 N ATOM 55 CA ARG A 5 -10.715 -3.901 2.951 1.00 0.00 C ATOM 56 C ARG A 5 -9.619 -3.129 3.681 1.00 0.00 C ATOM 57 O ARG A 5 -9.839 -2.059 4.212 1.00 0.00 O ATOM 58 CB ARG A 5 -10.988 -5.189 3.725 1.00 0.00 C ATOM 59 CG ARG A 5 -11.692 -4.867 5.055 1.00 0.00 C ATOM 60 CD ARG A 5 -13.136 -5.378 5.019 1.00 0.00 C ATOM 61 NE ARG A 5 -13.758 -5.194 6.361 1.00 0.00 N ATOM 62 CZ ARG A 5 -15.054 -5.279 6.497 1.00 0.00 C ATOM 63 NH1 ARG A 5 -15.805 -5.524 5.458 1.00 0.00 N ATOM 64 NH2 ARG A 5 -15.598 -5.117 7.672 1.00 0.00 N ATOM 0 H ARG A 5 -10.112 -5.253 1.420 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.620 -3.299 2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.609 -5.857 3.128 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.051 -5.712 3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.154 -5.330 5.882 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.682 -3.791 5.230 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.706 -4.837 4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.154 -6.431 4.738 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.171 -5.002 7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.380 -5.649 4.539 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.817 -5.590 5.565 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.011 -4.924 8.484 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.610 -5.183 7.779 1.00 0.00 H new ATOM 78 N VAL A 6 -8.435 -3.677 3.710 1.00 0.00 N ATOM 79 CA VAL A 6 -7.313 -2.997 4.402 1.00 0.00 C ATOM 80 C VAL A 6 -7.100 -1.637 3.729 1.00 0.00 C ATOM 81 O VAL A 6 -6.860 -0.634 4.374 1.00 0.00 O ATOM 82 CB VAL A 6 -6.057 -3.895 4.296 1.00 0.00 C ATOM 83 CG1 VAL A 6 -5.112 -3.410 3.191 1.00 0.00 C ATOM 84 CG2 VAL A 6 -5.316 -3.920 5.643 1.00 0.00 C ATOM 0 H VAL A 6 -8.199 -4.572 3.281 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.524 -2.833 5.459 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.385 -4.902 4.040 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.241 -4.063 3.145 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.632 -3.430 2.233 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.790 -2.391 3.408 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.433 -4.554 5.561 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.012 -2.908 5.910 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.977 -4.316 6.414 1.00 0.00 H new ATOM 94 N PHE A 7 -7.211 -1.610 2.434 1.00 0.00 N ATOM 95 CA PHE A 7 -7.041 -0.325 1.704 1.00 0.00 C ATOM 96 C PHE A 7 -8.150 0.635 2.156 1.00 0.00 C ATOM 97 O PHE A 7 -7.894 1.776 2.479 1.00 0.00 O ATOM 98 CB PHE A 7 -7.106 -0.570 0.189 1.00 0.00 C ATOM 99 CG PHE A 7 -7.347 0.720 -0.579 1.00 0.00 C ATOM 100 CD1 PHE A 7 -7.163 1.978 0.016 1.00 0.00 C ATOM 101 CD2 PHE A 7 -7.785 0.651 -1.905 1.00 0.00 C ATOM 102 CE1 PHE A 7 -7.422 3.140 -0.709 1.00 0.00 C ATOM 103 CE2 PHE A 7 -8.026 1.823 -2.622 1.00 0.00 C ATOM 104 CZ PHE A 7 -7.847 3.065 -2.020 1.00 0.00 C ATOM 0 H PHE A 7 -7.412 -2.421 1.848 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.069 0.115 1.926 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.174 -1.025 -0.147 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.904 -1.279 -0.031 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.820 2.046 1.038 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.937 -0.310 -2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.289 4.105 -0.242 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.353 1.766 -3.650 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.040 3.969 -2.578 1.00 0.00 H new ATOM 114 N GLU A 8 -9.374 0.194 2.216 1.00 0.00 N ATOM 115 CA GLU A 8 -10.449 1.119 2.670 1.00 0.00 C ATOM 116 C GLU A 8 -10.002 1.784 3.974 1.00 0.00 C ATOM 117 O GLU A 8 -10.027 2.991 4.111 1.00 0.00 O ATOM 118 CB GLU A 8 -11.739 0.329 2.911 1.00 0.00 C ATOM 119 CG GLU A 8 -12.435 0.066 1.574 1.00 0.00 C ATOM 120 CD GLU A 8 -13.638 -0.852 1.796 1.00 0.00 C ATOM 121 OE1 GLU A 8 -13.424 -1.999 2.154 1.00 0.00 O ATOM 122 OE2 GLU A 8 -14.753 -0.394 1.604 1.00 0.00 O ATOM 0 H GLU A 8 -9.674 -0.750 1.975 1.00 0.00 H new ATOM 0 HA GLU A 8 -10.635 1.877 1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.512 -0.615 3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -12.401 0.886 3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -12.759 1.007 1.130 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.738 -0.394 0.873 1.00 0.00 H new ATOM 129 N LYS A 9 -9.591 0.999 4.929 1.00 0.00 N ATOM 130 CA LYS A 9 -9.141 1.575 6.226 1.00 0.00 C ATOM 131 C LYS A 9 -8.033 2.605 5.971 1.00 0.00 C ATOM 132 O LYS A 9 -7.955 3.621 6.636 1.00 0.00 O ATOM 133 CB LYS A 9 -8.610 0.448 7.128 1.00 0.00 C ATOM 134 CG LYS A 9 -9.312 0.489 8.492 1.00 0.00 C ATOM 135 CD LYS A 9 -8.877 1.746 9.258 1.00 0.00 C ATOM 136 CE LYS A 9 -9.981 2.159 10.236 1.00 0.00 C ATOM 137 NZ LYS A 9 -10.300 1.016 11.137 1.00 0.00 N ATOM 0 H LYS A 9 -9.547 -0.018 4.868 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.979 2.066 6.720 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.778 -0.518 6.653 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.533 0.555 7.261 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.393 0.490 8.356 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.064 -0.403 9.067 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.951 1.552 9.800 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.674 2.558 8.560 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.659 3.019 10.823 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.872 2.463 9.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.865 1.355 11.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.841 0.300 10.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.417 0.594 11.488 1.00 0.00 H new ATOM 151 N PHE A 10 -7.176 2.356 5.018 1.00 0.00 N ATOM 152 CA PHE A 10 -6.078 3.319 4.728 1.00 0.00 C ATOM 153 C PHE A 10 -6.535 4.348 3.712 1.00 0.00 C ATOM 154 O PHE A 10 -5.958 5.410 3.622 1.00 0.00 O ATOM 155 CB PHE A 10 -4.881 2.566 4.185 1.00 0.00 C ATOM 156 CG PHE A 10 -4.603 1.366 5.065 1.00 0.00 C ATOM 157 CD1 PHE A 10 -4.620 1.502 6.462 1.00 0.00 C ATOM 158 CD2 PHE A 10 -4.318 0.121 4.491 1.00 0.00 C ATOM 159 CE1 PHE A 10 -4.354 0.398 7.278 1.00 0.00 C ATOM 160 CE2 PHE A 10 -4.049 -0.983 5.312 1.00 0.00 C ATOM 161 CZ PHE A 10 -4.067 -0.842 6.705 1.00 0.00 C ATOM 0 H PHE A 10 -7.190 1.525 4.427 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.803 3.833 5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.073 2.244 3.162 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.009 3.219 4.155 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.839 2.461 6.907 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.305 0.011 3.417 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.371 0.505 8.353 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.828 -1.943 4.870 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.859 -1.693 7.336 1.00 0.00 H new ATOM 171 N ASP A 11 -7.559 4.076 2.952 1.00 0.00 N ATOM 172 CA ASP A 11 -8.007 5.098 1.979 1.00 0.00 C ATOM 173 C ASP A 11 -8.228 6.384 2.753 1.00 0.00 C ATOM 174 O ASP A 11 -9.327 6.757 3.111 1.00 0.00 O ATOM 175 CB ASP A 11 -9.292 4.641 1.287 1.00 0.00 C ATOM 176 CG ASP A 11 -9.449 5.373 -0.048 1.00 0.00 C ATOM 177 OD1 ASP A 11 -8.969 6.490 -0.148 1.00 0.00 O ATOM 178 OD2 ASP A 11 -10.048 4.804 -0.945 1.00 0.00 O ATOM 0 H ASP A 11 -8.093 3.207 2.964 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.261 5.252 1.199 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.263 3.564 1.121 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -10.152 4.842 1.926 1.00 0.00 H new ATOM 183 N LYS A 12 -7.150 7.047 3.000 1.00 0.00 N ATOM 184 CA LYS A 12 -7.161 8.324 3.745 1.00 0.00 C ATOM 185 C LYS A 12 -7.522 9.447 2.779 1.00 0.00 C ATOM 186 O LYS A 12 -7.792 10.566 3.165 1.00 0.00 O ATOM 187 CB LYS A 12 -5.759 8.502 4.321 1.00 0.00 C ATOM 188 CG LYS A 12 -5.129 9.819 3.874 1.00 0.00 C ATOM 189 CD LYS A 12 -3.731 9.916 4.487 1.00 0.00 C ATOM 190 CE LYS A 12 -2.805 10.709 3.560 1.00 0.00 C ATOM 191 NZ LYS A 12 -3.323 12.097 3.406 1.00 0.00 N ATOM 0 H LYS A 12 -6.222 6.745 2.705 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.893 8.335 4.552 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.806 8.472 5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.128 7.671 4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.070 9.862 2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.743 10.661 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.785 10.401 5.462 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.327 8.917 4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.795 10.730 3.969 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.744 10.222 2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.600 12.689 2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.181 12.084 2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.551 12.488 4.342 1.00 0.00 H new ATOM 205 N ASN A 13 -7.560 9.125 1.520 1.00 0.00 N ATOM 206 CA ASN A 13 -7.941 10.124 0.479 1.00 0.00 C ATOM 207 C ASN A 13 -9.223 9.643 -0.219 1.00 0.00 C ATOM 208 O ASN A 13 -9.584 10.127 -1.273 1.00 0.00 O ATOM 209 CB ASN A 13 -6.812 10.249 -0.545 1.00 0.00 C ATOM 210 CG ASN A 13 -6.272 8.860 -0.883 1.00 0.00 C ATOM 211 OD1 ASN A 13 -5.125 8.715 -1.256 1.00 0.00 O ATOM 212 ND2 ASN A 13 -7.054 7.822 -0.766 1.00 0.00 N ATOM 0 H ASN A 13 -7.340 8.197 1.159 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.113 11.097 0.939 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.178 10.738 -1.448 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.013 10.874 -0.146 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.702 6.891 -0.988 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.017 7.942 -0.453 1.00 0.00 H new ATOM 219 N LYS A 14 -9.904 8.688 0.378 1.00 0.00 N ATOM 220 CA LYS A 14 -11.164 8.150 -0.228 1.00 0.00 C ATOM 221 C LYS A 14 -11.087 8.365 -1.735 1.00 0.00 C ATOM 222 O LYS A 14 -11.968 8.921 -2.360 1.00 0.00 O ATOM 223 CB LYS A 14 -12.363 8.894 0.351 1.00 0.00 C ATOM 224 CG LYS A 14 -12.340 8.778 1.883 1.00 0.00 C ATOM 225 CD LYS A 14 -13.768 8.660 2.420 1.00 0.00 C ATOM 226 CE LYS A 14 -14.487 10.000 2.264 1.00 0.00 C ATOM 227 NZ LYS A 14 -15.836 9.916 2.893 1.00 0.00 N ATOM 0 H LYS A 14 -9.637 8.258 1.264 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.277 7.088 -0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -12.334 9.942 0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -13.290 8.477 -0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.757 7.906 2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.851 9.651 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -14.307 7.882 1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.750 8.366 3.469 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.905 10.794 2.732 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.581 10.254 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -16.326 10.827 2.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -16.390 9.169 2.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.734 9.693 3.904 1.00 0.00 H new ATOM 241 N ASP A 15 -9.984 7.963 -2.291 1.00 0.00 N ATOM 242 CA ASP A 15 -9.748 8.168 -3.734 1.00 0.00 C ATOM 243 C ASP A 15 -9.787 6.852 -4.478 1.00 0.00 C ATOM 244 O ASP A 15 -10.100 6.823 -5.653 1.00 0.00 O ATOM 245 CB ASP A 15 -8.375 8.817 -3.930 1.00 0.00 C ATOM 246 CG ASP A 15 -8.284 9.410 -5.336 1.00 0.00 C ATOM 247 OD1 ASP A 15 -9.200 9.188 -6.112 1.00 0.00 O ATOM 248 OD2 ASP A 15 -7.302 10.078 -5.615 1.00 0.00 O ATOM 0 H ASP A 15 -9.226 7.494 -1.795 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.533 8.814 -4.128 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.221 9.597 -3.185 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.588 8.077 -3.785 1.00 0.00 H new ATOM 253 N GLY A 16 -9.428 5.755 -3.864 1.00 0.00 N ATOM 254 CA GLY A 16 -9.406 4.484 -4.625 1.00 0.00 C ATOM 255 C GLY A 16 -7.960 4.258 -4.984 1.00 0.00 C ATOM 256 O GLY A 16 -7.616 3.408 -5.779 1.00 0.00 O ATOM 0 H GLY A 16 -9.154 5.689 -2.884 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.796 3.661 -4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.027 4.550 -5.518 1.00 0.00 H new ATOM 260 N LYS A 17 -7.109 5.017 -4.340 1.00 0.00 N ATOM 261 CA LYS A 17 -5.658 4.888 -4.548 1.00 0.00 C ATOM 262 C LYS A 17 -4.915 5.344 -3.308 1.00 0.00 C ATOM 263 O LYS A 17 -5.318 6.246 -2.600 1.00 0.00 O ATOM 264 CB LYS A 17 -5.176 5.734 -5.703 1.00 0.00 C ATOM 265 CG LYS A 17 -5.908 5.376 -7.005 1.00 0.00 C ATOM 266 CD LYS A 17 -7.080 6.336 -7.220 1.00 0.00 C ATOM 267 CE LYS A 17 -6.554 7.663 -7.776 1.00 0.00 C ATOM 268 NZ LYS A 17 -6.451 7.573 -9.260 1.00 0.00 N ATOM 0 H LYS A 17 -7.378 5.733 -3.666 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.462 3.838 -4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.333 6.788 -5.474 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.103 5.593 -5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.219 5.433 -7.848 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.271 4.349 -6.959 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.800 5.899 -7.912 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.604 6.505 -6.279 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.222 8.477 -7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.578 7.889 -7.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.094 8.473 -9.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.797 6.806 -9.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.390 7.377 -9.662 1.00 0.00 H new ATOM 282 N LEU A 18 -3.808 4.723 -3.075 1.00 0.00 N ATOM 283 CA LEU A 18 -2.957 5.073 -1.921 1.00 0.00 C ATOM 284 C LEU A 18 -1.616 5.555 -2.386 1.00 0.00 C ATOM 285 O LEU A 18 -1.161 5.227 -3.447 1.00 0.00 O ATOM 286 CB LEU A 18 -2.719 3.873 -1.081 1.00 0.00 C ATOM 287 CG LEU A 18 -3.525 3.974 0.179 1.00 0.00 C ATOM 288 CD1 LEU A 18 -4.992 3.842 -0.114 1.00 0.00 C ATOM 289 CD2 LEU A 18 -3.076 2.859 1.080 1.00 0.00 C ATOM 0 H LEU A 18 -3.446 3.965 -3.653 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.471 5.851 -1.356 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.994 2.972 -1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.659 3.789 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.373 4.945 0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.557 3.918 0.815 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.300 4.637 -0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.185 2.874 -0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.639 2.895 2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.249 1.902 0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.013 2.970 1.294 1.00 0.00 H new ATOM 301 N SER A 19 -0.966 6.286 -1.555 1.00 0.00 N ATOM 302 CA SER A 19 0.382 6.776 -1.877 1.00 0.00 C ATOM 303 C SER A 19 1.361 5.953 -1.071 1.00 0.00 C ATOM 304 O SER A 19 1.028 5.445 -0.018 1.00 0.00 O ATOM 305 CB SER A 19 0.498 8.229 -1.455 1.00 0.00 C ATOM 306 OG SER A 19 -0.683 8.927 -1.828 1.00 0.00 O ATOM 0 H SER A 19 -1.319 6.573 -0.642 1.00 0.00 H new ATOM 0 HA SER A 19 0.582 6.693 -2.945 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.647 8.295 -0.377 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.368 8.687 -1.926 1.00 0.00 H new ATOM 0 HG SER A 19 -1.293 8.969 -1.063 1.00 0.00 H new ATOM 312 N LEU A 20 2.560 5.820 -1.526 1.00 0.00 N ATOM 313 CA LEU A 20 3.531 5.040 -0.746 1.00 0.00 C ATOM 314 C LEU A 20 3.488 5.589 0.657 1.00 0.00 C ATOM 315 O LEU A 20 3.795 4.937 1.631 1.00 0.00 O ATOM 316 CB LEU A 20 4.904 5.257 -1.355 1.00 0.00 C ATOM 317 CG LEU A 20 5.916 4.257 -0.811 1.00 0.00 C ATOM 318 CD1 LEU A 20 6.678 4.893 0.333 1.00 0.00 C ATOM 319 CD2 LEU A 20 5.241 2.973 -0.314 1.00 0.00 C ATOM 0 H LEU A 20 2.908 6.215 -2.399 1.00 0.00 H new ATOM 0 HA LEU A 20 3.309 3.973 -0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.842 5.162 -2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.242 6.271 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 20 6.592 3.988 -1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.404 4.182 0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.198 5.781 -0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.981 5.174 1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.998 2.287 0.066 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.539 3.216 0.484 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.705 2.502 -1.138 1.00 0.00 H new ATOM 331 N ASP A 21 3.033 6.783 0.731 1.00 0.00 N ATOM 332 CA ASP A 21 2.867 7.445 2.039 1.00 0.00 C ATOM 333 C ASP A 21 1.773 6.702 2.818 1.00 0.00 C ATOM 334 O ASP A 21 1.940 6.409 3.985 1.00 0.00 O ATOM 335 CB ASP A 21 2.465 8.909 1.837 1.00 0.00 C ATOM 336 CG ASP A 21 2.775 9.705 3.108 1.00 0.00 C ATOM 337 OD1 ASP A 21 2.361 9.272 4.170 1.00 0.00 O ATOM 338 OD2 ASP A 21 3.422 10.733 2.996 1.00 0.00 O ATOM 0 H ASP A 21 2.761 7.348 -0.074 1.00 0.00 H new ATOM 0 HA ASP A 21 3.805 7.420 2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.005 9.332 0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.402 8.976 1.603 1.00 0.00 H new ATOM 343 N GLU A 22 0.644 6.386 2.205 1.00 0.00 N ATOM 344 CA GLU A 22 -0.418 5.669 2.956 1.00 0.00 C ATOM 345 C GLU A 22 0.012 4.221 3.192 1.00 0.00 C ATOM 346 O GLU A 22 -0.168 3.679 4.261 1.00 0.00 O ATOM 347 CB GLU A 22 -1.712 5.686 2.154 1.00 0.00 C ATOM 348 CG GLU A 22 -2.383 7.052 2.289 1.00 0.00 C ATOM 349 CD GLU A 22 -1.433 8.143 1.797 1.00 0.00 C ATOM 350 OE1 GLU A 22 -1.479 8.454 0.618 1.00 0.00 O ATOM 351 OE2 GLU A 22 -0.677 8.652 2.608 1.00 0.00 O ATOM 0 H GLU A 22 0.427 6.596 1.231 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.578 6.164 3.914 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.504 5.474 1.105 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.382 4.904 2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.307 7.073 1.711 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.654 7.234 3.329 1.00 0.00 H new ATOM 358 N PHE A 23 0.595 3.601 2.201 1.00 0.00 N ATOM 359 CA PHE A 23 1.053 2.205 2.357 1.00 0.00 C ATOM 360 C PHE A 23 2.287 2.186 3.270 1.00 0.00 C ATOM 361 O PHE A 23 2.580 1.193 3.900 1.00 0.00 O ATOM 362 CB PHE A 23 1.426 1.627 1.012 1.00 0.00 C ATOM 363 CG PHE A 23 1.917 0.216 1.193 1.00 0.00 C ATOM 364 CD1 PHE A 23 3.229 -0.009 1.609 1.00 0.00 C ATOM 365 CD2 PHE A 23 1.062 -0.864 0.953 1.00 0.00 C ATOM 366 CE1 PHE A 23 3.695 -1.317 1.785 1.00 0.00 C ATOM 367 CE2 PHE A 23 1.526 -2.174 1.127 1.00 0.00 C ATOM 368 CZ PHE A 23 2.842 -2.400 1.545 1.00 0.00 C ATOM 0 H PHE A 23 0.772 4.013 1.285 1.00 0.00 H new ATOM 0 HA PHE A 23 0.250 1.609 2.792 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.563 1.641 0.346 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.200 2.236 0.544 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.886 0.827 1.796 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.045 -0.688 0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.712 -1.490 2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.868 -3.010 0.939 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.199 -3.410 1.682 1.00 0.00 H new ATOM 378 N ARG A 24 3.003 3.286 3.367 1.00 0.00 N ATOM 379 CA ARG A 24 4.196 3.341 4.266 1.00 0.00 C ATOM 380 C ARG A 24 3.698 3.550 5.693 1.00 0.00 C ATOM 381 O ARG A 24 4.267 3.066 6.645 1.00 0.00 O ATOM 382 CB ARG A 24 5.100 4.496 3.841 1.00 0.00 C ATOM 383 CG ARG A 24 6.214 4.672 4.863 1.00 0.00 C ATOM 384 CD ARG A 24 7.201 5.730 4.371 1.00 0.00 C ATOM 385 NE ARG A 24 6.605 7.085 4.543 1.00 0.00 N ATOM 386 CZ ARG A 24 7.366 8.144 4.481 1.00 0.00 C ATOM 387 NH1 ARG A 24 8.647 8.016 4.274 1.00 0.00 N ATOM 388 NH2 ARG A 24 6.843 9.331 4.626 1.00 0.00 N ATOM 0 H ARG A 24 2.808 4.149 2.859 1.00 0.00 H new ATOM 0 HA ARG A 24 4.771 2.417 4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.523 4.297 2.857 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.519 5.415 3.758 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.795 4.970 5.824 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.730 3.725 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.135 5.659 4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.442 5.558 3.322 1.00 0.00 H new ATOM 0 HE ARG A 24 5.604 7.185 4.709 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.055 7.088 4.160 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.241 8.844 4.226 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.841 9.430 4.788 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.436 10.159 4.578 1.00 0.00 H new ATOM 402 N GLU A 25 2.587 4.211 5.825 1.00 0.00 N ATOM 403 CA GLU A 25 1.986 4.386 7.176 1.00 0.00 C ATOM 404 C GLU A 25 1.381 3.028 7.496 1.00 0.00 C ATOM 405 O GLU A 25 1.422 2.524 8.601 1.00 0.00 O ATOM 406 CB GLU A 25 0.895 5.466 7.136 1.00 0.00 C ATOM 407 CG GLU A 25 0.738 6.092 8.524 1.00 0.00 C ATOM 408 CD GLU A 25 -0.282 7.231 8.459 1.00 0.00 C ATOM 409 OE1 GLU A 25 -0.415 7.821 7.399 1.00 0.00 O ATOM 410 OE2 GLU A 25 -0.913 7.493 9.470 1.00 0.00 O ATOM 0 H GLU A 25 2.067 4.638 5.058 1.00 0.00 H new ATOM 0 HA GLU A 25 2.714 4.703 7.923 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.156 6.234 6.408 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.051 5.030 6.814 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.411 5.338 9.240 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.698 6.470 8.875 1.00 0.00 H new ATOM 417 N VAL A 26 0.858 2.437 6.466 1.00 0.00 N ATOM 418 CA VAL A 26 0.246 1.084 6.513 1.00 0.00 C ATOM 419 C VAL A 26 1.316 0.058 6.844 1.00 0.00 C ATOM 420 O VAL A 26 1.118 -0.868 7.606 1.00 0.00 O ATOM 421 CB VAL A 26 -0.215 0.827 5.074 1.00 0.00 C ATOM 422 CG1 VAL A 26 0.037 -0.607 4.617 1.00 0.00 C ATOM 423 CG2 VAL A 26 -1.672 1.146 4.899 1.00 0.00 C ATOM 0 H VAL A 26 0.829 2.863 5.540 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.554 1.018 7.251 1.00 0.00 H new ATOM 0 HB VAL A 26 0.384 1.492 4.453 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.310 -0.728 3.591 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.104 -0.823 4.667 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.503 -1.296 5.266 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.965 0.952 3.867 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.264 0.521 5.568 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.845 2.196 5.135 1.00 0.00 H new ATOM 433 N ALA A 27 2.436 0.211 6.212 1.00 0.00 N ATOM 434 CA ALA A 27 3.545 -0.747 6.388 1.00 0.00 C ATOM 435 C ALA A 27 4.269 -0.475 7.704 1.00 0.00 C ATOM 436 O ALA A 27 4.637 -1.377 8.425 1.00 0.00 O ATOM 437 CB ALA A 27 4.516 -0.590 5.211 1.00 0.00 C ATOM 0 H ALA A 27 2.632 0.977 5.567 1.00 0.00 H new ATOM 0 HA ALA A 27 3.155 -1.765 6.415 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.343 -1.291 5.325 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.992 -0.795 4.277 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.904 0.428 5.193 1.00 0.00 H new ATOM 443 N LEU A 28 4.469 0.767 8.011 1.00 0.00 N ATOM 444 CA LEU A 28 5.170 1.118 9.273 1.00 0.00 C ATOM 445 C LEU A 28 4.241 0.859 10.454 1.00 0.00 C ATOM 446 O LEU A 28 4.679 0.550 11.545 1.00 0.00 O ATOM 447 CB LEU A 28 5.556 2.597 9.259 1.00 0.00 C ATOM 448 CG LEU A 28 6.888 2.806 8.511 1.00 0.00 C ATOM 449 CD1 LEU A 28 7.024 1.827 7.336 1.00 0.00 C ATOM 450 CD2 LEU A 28 6.944 4.241 7.979 1.00 0.00 C ATOM 0 H LEU A 28 4.177 1.561 7.442 1.00 0.00 H new ATOM 0 HA LEU A 28 6.069 0.509 9.364 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.769 3.179 8.779 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.646 2.964 10.281 1.00 0.00 H new ATOM 0 HG LEU A 28 7.707 2.624 9.207 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.973 1.998 6.828 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.992 0.804 7.710 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.204 1.983 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.884 4.396 7.449 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.110 4.409 7.297 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.878 4.941 8.812 1.00 0.00 H new ATOM 462 N ALA A 29 2.961 0.996 10.256 1.00 0.00 N ATOM 463 CA ALA A 29 1.998 0.775 11.366 1.00 0.00 C ATOM 464 C ALA A 29 1.792 -0.723 11.638 1.00 0.00 C ATOM 465 O ALA A 29 2.019 -1.202 12.732 1.00 0.00 O ATOM 466 CB ALA A 29 0.661 1.395 10.963 1.00 0.00 C ATOM 0 H ALA A 29 2.538 1.254 9.364 1.00 0.00 H new ATOM 0 HA ALA A 29 2.391 1.233 12.274 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.065 1.246 11.762 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.793 2.463 10.787 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.299 0.919 10.051 1.00 0.00 H new ATOM 472 N PHE A 30 1.328 -1.455 10.658 1.00 0.00 N ATOM 473 CA PHE A 30 1.066 -2.913 10.863 1.00 0.00 C ATOM 474 C PHE A 30 2.362 -3.719 10.762 1.00 0.00 C ATOM 475 O PHE A 30 2.637 -4.567 11.589 1.00 0.00 O ATOM 476 CB PHE A 30 0.079 -3.395 9.794 1.00 0.00 C ATOM 477 CG PHE A 30 0.078 -4.907 9.741 1.00 0.00 C ATOM 478 CD1 PHE A 30 -0.401 -5.645 10.831 1.00 0.00 C ATOM 479 CD2 PHE A 30 0.559 -5.569 8.605 1.00 0.00 C ATOM 480 CE1 PHE A 30 -0.400 -7.044 10.782 1.00 0.00 C ATOM 481 CE2 PHE A 30 0.558 -6.969 8.557 1.00 0.00 C ATOM 482 CZ PHE A 30 0.080 -7.704 9.647 1.00 0.00 C ATOM 0 H PHE A 30 1.119 -1.106 9.723 1.00 0.00 H new ATOM 0 HA PHE A 30 0.647 -3.061 11.859 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.923 -3.029 10.020 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.355 -2.988 8.821 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.771 -5.135 11.708 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.931 -5.000 7.766 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.770 -7.614 11.621 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.926 -7.480 7.680 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.082 -8.783 9.612 1.00 0.00 H new ATOM 492 N SER A 31 3.153 -3.476 9.755 1.00 0.00 N ATOM 493 CA SER A 31 4.427 -4.238 9.594 1.00 0.00 C ATOM 494 C SER A 31 5.612 -3.286 9.760 1.00 0.00 C ATOM 495 O SER A 31 6.303 -2.979 8.809 1.00 0.00 O ATOM 496 CB SER A 31 4.460 -4.860 8.196 1.00 0.00 C ATOM 497 OG SER A 31 3.808 -6.123 8.228 1.00 0.00 O ATOM 0 H SER A 31 2.973 -2.779 9.032 1.00 0.00 H new ATOM 0 HA SER A 31 4.488 -5.023 10.347 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.967 -4.201 7.481 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.491 -4.978 7.862 1.00 0.00 H new ATOM 0 HG SER A 31 2.843 -5.990 8.339 1.00 0.00 H new ATOM 503 N PRO A 32 5.841 -2.810 10.956 1.00 0.00 N ATOM 504 CA PRO A 32 6.957 -1.864 11.235 1.00 0.00 C ATOM 505 C PRO A 32 8.308 -2.422 10.786 1.00 0.00 C ATOM 506 O PRO A 32 9.256 -1.688 10.598 1.00 0.00 O ATOM 507 CB PRO A 32 6.924 -1.662 12.761 1.00 0.00 C ATOM 508 CG PRO A 32 6.030 -2.735 13.299 1.00 0.00 C ATOM 509 CD PRO A 32 5.074 -3.117 12.171 1.00 0.00 C ATOM 0 HA PRO A 32 6.836 -0.930 10.687 1.00 0.00 H new ATOM 0 HB2 PRO A 32 7.925 -1.738 13.187 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.544 -0.673 13.016 1.00 0.00 H new ATOM 0 HG2 PRO A 32 6.612 -3.598 13.622 1.00 0.00 H new ATOM 0 HG3 PRO A 32 5.479 -2.379 14.169 1.00 0.00 H new ATOM 0 HD2 PRO A 32 4.799 -4.171 12.217 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.148 -2.544 12.217 1.00 0.00 H new ATOM 517 N TYR A 33 8.411 -3.712 10.613 1.00 0.00 N ATOM 518 CA TYR A 33 9.708 -4.293 10.179 1.00 0.00 C ATOM 519 C TYR A 33 9.914 -4.051 8.681 1.00 0.00 C ATOM 520 O TYR A 33 10.982 -4.289 8.152 1.00 0.00 O ATOM 521 CB TYR A 33 9.707 -5.799 10.455 1.00 0.00 C ATOM 522 CG TYR A 33 9.100 -6.062 11.813 1.00 0.00 C ATOM 523 CD1 TYR A 33 9.865 -5.872 12.970 1.00 0.00 C ATOM 524 CD2 TYR A 33 7.773 -6.498 11.916 1.00 0.00 C ATOM 525 CE1 TYR A 33 9.303 -6.117 14.229 1.00 0.00 C ATOM 526 CE2 TYR A 33 7.211 -6.743 13.175 1.00 0.00 C ATOM 527 CZ TYR A 33 7.976 -6.553 14.331 1.00 0.00 C ATOM 528 OH TYR A 33 7.423 -6.794 15.572 1.00 0.00 O ATOM 0 H TYR A 33 7.656 -4.383 10.753 1.00 0.00 H new ATOM 0 HA TYR A 33 10.517 -3.817 10.733 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.140 -6.320 9.684 1.00 0.00 H new ATOM 0 HB3 TYR A 33 10.725 -6.187 10.419 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.889 -5.536 12.892 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.183 -6.645 11.024 1.00 0.00 H new ATOM 0 HE1 TYR A 33 9.893 -5.970 15.122 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.187 -7.078 13.254 1.00 0.00 H new ATOM 0 HH TYR A 33 6.495 -7.089 15.465 1.00 0.00 H new ATOM 538 N PHE A 34 8.913 -3.575 7.984 1.00 0.00 N ATOM 539 CA PHE A 34 9.102 -3.327 6.525 1.00 0.00 C ATOM 540 C PHE A 34 10.110 -2.221 6.351 1.00 0.00 C ATOM 541 O PHE A 34 9.952 -1.127 6.855 1.00 0.00 O ATOM 542 CB PHE A 34 7.783 -2.897 5.842 1.00 0.00 C ATOM 543 CG PHE A 34 7.327 -3.944 4.849 1.00 0.00 C ATOM 544 CD1 PHE A 34 8.196 -4.385 3.844 1.00 0.00 C ATOM 545 CD2 PHE A 34 6.032 -4.469 4.932 1.00 0.00 C ATOM 546 CE1 PHE A 34 7.772 -5.353 2.926 1.00 0.00 C ATOM 547 CE2 PHE A 34 5.607 -5.436 4.014 1.00 0.00 C ATOM 548 CZ PHE A 34 6.477 -5.879 3.012 1.00 0.00 C ATOM 0 H PHE A 34 7.989 -3.351 8.355 1.00 0.00 H new ATOM 0 HA PHE A 34 9.442 -4.254 6.064 1.00 0.00 H new ATOM 0 HB2 PHE A 34 7.011 -2.743 6.596 1.00 0.00 H new ATOM 0 HB3 PHE A 34 7.926 -1.944 5.333 1.00 0.00 H new ATOM 0 HD1 PHE A 34 9.194 -3.978 3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.360 -4.127 5.705 1.00 0.00 H new ATOM 0 HE1 PHE A 34 8.443 -5.694 2.152 1.00 0.00 H new ATOM 0 HE2 PHE A 34 4.608 -5.840 4.079 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.150 -6.627 2.305 1.00 0.00 H new ATOM 558 N THR A 35 11.148 -2.496 5.636 1.00 0.00 N ATOM 559 CA THR A 35 12.159 -1.454 5.432 1.00 0.00 C ATOM 560 C THR A 35 11.674 -0.500 4.364 1.00 0.00 C ATOM 561 O THR A 35 11.072 -0.884 3.384 1.00 0.00 O ATOM 562 CB THR A 35 13.480 -2.087 5.021 1.00 0.00 C ATOM 563 OG1 THR A 35 13.313 -3.491 4.880 1.00 0.00 O ATOM 564 CG2 THR A 35 14.485 -1.793 6.113 1.00 0.00 C ATOM 0 H THR A 35 11.337 -3.392 5.188 1.00 0.00 H new ATOM 0 HA THR A 35 12.316 -0.904 6.360 1.00 0.00 H new ATOM 0 HB THR A 35 13.823 -1.684 4.068 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.053 -3.699 3.958 1.00 0.00 H new ATOM 0 HG21 THR A 35 15.447 -2.234 5.851 1.00 0.00 H new ATOM 0 HG22 THR A 35 14.598 -0.714 6.223 1.00 0.00 H new ATOM 0 HG23 THR A 35 14.135 -2.219 7.053 1.00 0.00 H new ATOM 572 N GLN A 36 11.932 0.743 4.562 1.00 0.00 N ATOM 573 CA GLN A 36 11.489 1.754 3.590 1.00 0.00 C ATOM 574 C GLN A 36 11.958 1.376 2.193 1.00 0.00 C ATOM 575 O GLN A 36 11.327 1.709 1.218 1.00 0.00 O ATOM 576 CB GLN A 36 12.092 3.086 3.988 1.00 0.00 C ATOM 577 CG GLN A 36 11.399 4.212 3.217 1.00 0.00 C ATOM 578 CD GLN A 36 9.881 4.084 3.332 1.00 0.00 C ATOM 579 OE1 GLN A 36 9.362 3.748 4.378 1.00 0.00 O ATOM 580 NE2 GLN A 36 9.141 4.342 2.290 1.00 0.00 N ATOM 0 H GLN A 36 12.439 1.110 5.368 1.00 0.00 H new ATOM 0 HA GLN A 36 10.401 1.815 3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.979 3.242 5.061 1.00 0.00 H new ATOM 0 HB3 GLN A 36 13.161 3.091 3.776 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.719 5.178 3.607 1.00 0.00 H new ATOM 0 HG3 GLN A 36 11.694 4.178 2.168 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.577 4.624 1.412 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.126 4.262 2.353 1.00 0.00 H new ATOM 589 N GLU A 37 13.047 0.671 2.095 1.00 0.00 N ATOM 590 CA GLU A 37 13.550 0.257 0.752 1.00 0.00 C ATOM 591 C GLU A 37 12.669 -0.877 0.228 1.00 0.00 C ATOM 592 O GLU A 37 12.376 -0.956 -0.948 1.00 0.00 O ATOM 593 CB GLU A 37 14.999 -0.224 0.866 1.00 0.00 C ATOM 594 CG GLU A 37 15.940 0.983 0.911 1.00 0.00 C ATOM 595 CD GLU A 37 16.090 1.568 -0.496 1.00 0.00 C ATOM 596 OE1 GLU A 37 15.359 1.141 -1.373 1.00 0.00 O ATOM 597 OE2 GLU A 37 16.934 2.432 -0.670 1.00 0.00 O ATOM 0 H GLU A 37 13.613 0.362 2.885 1.00 0.00 H new ATOM 0 HA GLU A 37 13.514 1.103 0.066 1.00 0.00 H new ATOM 0 HB2 GLU A 37 15.123 -0.828 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.249 -0.861 0.018 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.546 1.739 1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 37 16.914 0.684 1.297 1.00 0.00 H new ATOM 604 N ASP A 38 12.232 -1.746 1.093 1.00 0.00 N ATOM 605 CA ASP A 38 11.356 -2.860 0.644 1.00 0.00 C ATOM 606 C ASP A 38 9.963 -2.300 0.344 1.00 0.00 C ATOM 607 O ASP A 38 9.315 -2.699 -0.597 1.00 0.00 O ATOM 608 CB ASP A 38 11.259 -3.911 1.749 1.00 0.00 C ATOM 609 CG ASP A 38 12.526 -4.768 1.753 1.00 0.00 C ATOM 610 OD1 ASP A 38 13.475 -4.387 2.417 1.00 0.00 O ATOM 611 OD2 ASP A 38 12.526 -5.794 1.091 1.00 0.00 O ATOM 0 H ASP A 38 12.443 -1.733 2.091 1.00 0.00 H new ATOM 0 HA ASP A 38 11.771 -3.322 -0.252 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.133 -3.426 2.717 1.00 0.00 H new ATOM 0 HB3 ASP A 38 10.383 -4.540 1.591 1.00 0.00 H new ATOM 616 N ILE A 39 9.506 -1.369 1.140 1.00 0.00 N ATOM 617 CA ILE A 39 8.156 -0.768 0.911 1.00 0.00 C ATOM 618 C ILE A 39 8.174 0.039 -0.386 1.00 0.00 C ATOM 619 O ILE A 39 7.270 -0.026 -1.189 1.00 0.00 O ATOM 620 CB ILE A 39 7.824 0.184 2.067 1.00 0.00 C ATOM 621 CG1 ILE A 39 7.999 -0.537 3.401 1.00 0.00 C ATOM 622 CG2 ILE A 39 6.373 0.665 1.960 1.00 0.00 C ATOM 623 CD1 ILE A 39 8.110 0.492 4.538 1.00 0.00 C ATOM 0 H ILE A 39 10.012 -0.996 1.944 1.00 0.00 H new ATOM 0 HA ILE A 39 7.413 -1.563 0.850 1.00 0.00 H new ATOM 0 HB ILE A 39 8.499 1.038 2.012 1.00 0.00 H new ATOM 0 HG12 ILE A 39 7.153 -1.201 3.580 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.893 -1.160 3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 39 6.151 1.340 2.787 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.233 1.190 1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.701 -0.193 2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 39 8.235 -0.028 5.488 1.00 0.00 H new ATOM 0 HD12 ILE A 39 8.970 1.138 4.362 1.00 0.00 H new ATOM 0 HD13 ILE A 39 7.204 1.097 4.571 1.00 0.00 H new ATOM 635 N VAL A 40 9.197 0.815 -0.568 1.00 0.00 N ATOM 636 CA VAL A 40 9.297 1.655 -1.784 1.00 0.00 C ATOM 637 C VAL A 40 9.681 0.809 -2.982 1.00 0.00 C ATOM 638 O VAL A 40 9.186 1.015 -4.065 1.00 0.00 O ATOM 639 CB VAL A 40 10.316 2.736 -1.537 1.00 0.00 C ATOM 640 CG1 VAL A 40 9.813 3.571 -0.374 1.00 0.00 C ATOM 641 CG2 VAL A 40 11.660 2.115 -1.211 1.00 0.00 C ATOM 0 H VAL A 40 9.978 0.904 0.082 1.00 0.00 H new ATOM 0 HA VAL A 40 8.331 2.111 -2.002 1.00 0.00 H new ATOM 0 HB VAL A 40 10.447 3.360 -2.421 1.00 0.00 H new ATOM 0 HG11 VAL A 40 10.526 4.368 -0.163 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.847 4.007 -0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.704 2.939 0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 40 12.392 2.903 -1.034 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.568 1.497 -0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 40 11.988 1.497 -2.047 1.00 0.00 H new ATOM 651 N LYS A 41 10.523 -0.168 -2.824 1.00 0.00 N ATOM 652 CA LYS A 41 10.841 -1.006 -4.006 1.00 0.00 C ATOM 653 C LYS A 41 9.518 -1.599 -4.464 1.00 0.00 C ATOM 654 O LYS A 41 9.094 -1.447 -5.592 1.00 0.00 O ATOM 655 CB LYS A 41 11.791 -2.137 -3.600 1.00 0.00 C ATOM 656 CG LYS A 41 12.210 -2.925 -4.846 1.00 0.00 C ATOM 657 CD LYS A 41 13.179 -4.050 -4.451 1.00 0.00 C ATOM 658 CE LYS A 41 12.400 -5.347 -4.205 1.00 0.00 C ATOM 659 NZ LYS A 41 11.455 -5.157 -3.070 1.00 0.00 N ATOM 0 H LYS A 41 10.993 -0.418 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 41 11.321 -0.424 -4.792 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.670 -1.727 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.301 -2.799 -2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 41 11.331 -3.345 -5.334 1.00 0.00 H new ATOM 0 HG3 LYS A 41 12.686 -2.259 -5.565 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.915 -4.202 -5.241 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.729 -3.770 -3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.852 -5.629 -5.104 1.00 0.00 H new ATOM 0 HE3 LYS A 41 13.090 -6.161 -3.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.184 -6.084 -2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 11.915 -4.594 -2.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.606 -4.659 -3.405 1.00 0.00 H new ATOM 673 N PHE A 42 8.873 -2.283 -3.566 1.00 0.00 N ATOM 674 CA PHE A 42 7.570 -2.923 -3.860 1.00 0.00 C ATOM 675 C PHE A 42 6.526 -1.868 -4.275 1.00 0.00 C ATOM 676 O PHE A 42 5.852 -2.025 -5.274 1.00 0.00 O ATOM 677 CB PHE A 42 7.153 -3.667 -2.588 1.00 0.00 C ATOM 678 CG PHE A 42 5.670 -3.618 -2.371 1.00 0.00 C ATOM 679 CD1 PHE A 42 5.108 -2.574 -1.633 1.00 0.00 C ATOM 680 CD2 PHE A 42 4.866 -4.638 -2.874 1.00 0.00 C ATOM 681 CE1 PHE A 42 3.735 -2.554 -1.390 1.00 0.00 C ATOM 682 CE2 PHE A 42 3.491 -4.617 -2.641 1.00 0.00 C ATOM 683 CZ PHE A 42 2.926 -3.576 -1.896 1.00 0.00 C ATOM 0 H PHE A 42 9.207 -2.428 -2.613 1.00 0.00 H new ATOM 0 HA PHE A 42 7.647 -3.618 -4.697 1.00 0.00 H new ATOM 0 HB2 PHE A 42 7.476 -4.706 -2.653 1.00 0.00 H new ATOM 0 HB3 PHE A 42 7.660 -3.229 -1.728 1.00 0.00 H new ATOM 0 HD1 PHE A 42 5.736 -1.783 -1.251 1.00 0.00 H new ATOM 0 HD2 PHE A 42 5.306 -5.443 -3.443 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.298 -1.752 -0.813 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.864 -5.403 -3.035 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.862 -3.562 -1.711 1.00 0.00 H new ATOM 693 N PHE A 43 6.376 -0.796 -3.536 1.00 0.00 N ATOM 694 CA PHE A 43 5.368 0.234 -3.938 1.00 0.00 C ATOM 695 C PHE A 43 5.795 0.868 -5.260 1.00 0.00 C ATOM 696 O PHE A 43 5.041 0.941 -6.209 1.00 0.00 O ATOM 697 CB PHE A 43 5.313 1.305 -2.859 1.00 0.00 C ATOM 698 CG PHE A 43 4.486 2.488 -3.315 1.00 0.00 C ATOM 699 CD1 PHE A 43 4.987 3.391 -4.260 1.00 0.00 C ATOM 700 CD2 PHE A 43 3.229 2.709 -2.753 1.00 0.00 C ATOM 701 CE1 PHE A 43 4.223 4.495 -4.638 1.00 0.00 C ATOM 702 CE2 PHE A 43 2.477 3.819 -3.129 1.00 0.00 C ATOM 703 CZ PHE A 43 2.972 4.709 -4.073 1.00 0.00 C ATOM 0 H PHE A 43 6.899 -0.591 -2.685 1.00 0.00 H new ATOM 0 HA PHE A 43 4.387 -0.227 -4.058 1.00 0.00 H new ATOM 0 HB2 PHE A 43 4.886 0.887 -1.947 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.323 1.634 -2.616 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.963 3.233 -4.695 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.837 2.016 -2.023 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.606 5.187 -5.374 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.507 3.988 -2.686 1.00 0.00 H new ATOM 0 HZ PHE A 43 2.385 5.566 -4.368 1.00 0.00 H new ATOM 713 N GLU A 44 7.019 1.305 -5.324 1.00 0.00 N ATOM 714 CA GLU A 44 7.517 1.913 -6.589 1.00 0.00 C ATOM 715 C GLU A 44 7.332 0.882 -7.702 1.00 0.00 C ATOM 716 O GLU A 44 7.090 1.209 -8.847 1.00 0.00 O ATOM 717 CB GLU A 44 8.999 2.274 -6.461 1.00 0.00 C ATOM 718 CG GLU A 44 9.184 3.318 -5.351 1.00 0.00 C ATOM 719 CD GLU A 44 8.959 4.721 -5.923 1.00 0.00 C ATOM 720 OE1 GLU A 44 9.904 5.282 -6.453 1.00 0.00 O ATOM 721 OE2 GLU A 44 7.846 5.209 -5.818 1.00 0.00 O ATOM 0 H GLU A 44 7.694 1.269 -4.560 1.00 0.00 H new ATOM 0 HA GLU A 44 6.964 2.826 -6.810 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.582 1.381 -6.235 1.00 0.00 H new ATOM 0 HB3 GLU A 44 9.371 2.666 -7.408 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.482 3.128 -4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 44 10.187 3.242 -4.930 1.00 0.00 H new ATOM 728 N GLU A 45 7.439 -0.369 -7.352 1.00 0.00 N ATOM 729 CA GLU A 45 7.274 -1.465 -8.332 1.00 0.00 C ATOM 730 C GLU A 45 5.791 -1.700 -8.616 1.00 0.00 C ATOM 731 O GLU A 45 5.405 -2.069 -9.708 1.00 0.00 O ATOM 732 CB GLU A 45 7.844 -2.727 -7.704 1.00 0.00 C ATOM 733 CG GLU A 45 7.464 -3.935 -8.548 1.00 0.00 C ATOM 734 CD GLU A 45 8.301 -5.144 -8.123 1.00 0.00 C ATOM 735 OE1 GLU A 45 9.174 -4.974 -7.288 1.00 0.00 O ATOM 736 OE2 GLU A 45 8.052 -6.222 -8.641 1.00 0.00 O ATOM 0 H GLU A 45 7.639 -0.680 -6.401 1.00 0.00 H new ATOM 0 HA GLU A 45 7.781 -1.211 -9.263 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.929 -2.650 -7.629 1.00 0.00 H new ATOM 0 HB3 GLU A 45 7.462 -2.845 -6.690 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.403 -4.155 -8.429 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.628 -3.720 -9.604 1.00 0.00 H new ATOM 743 N ILE A 46 4.960 -1.524 -7.624 1.00 0.00 N ATOM 744 CA ILE A 46 3.507 -1.780 -7.818 1.00 0.00 C ATOM 745 C ILE A 46 2.802 -0.507 -8.298 1.00 0.00 C ATOM 746 O ILE A 46 1.874 -0.569 -9.079 1.00 0.00 O ATOM 747 CB ILE A 46 2.906 -2.281 -6.496 1.00 0.00 C ATOM 748 CG1 ILE A 46 1.907 -3.413 -6.775 1.00 0.00 C ATOM 749 CG2 ILE A 46 2.191 -1.151 -5.776 1.00 0.00 C ATOM 750 CD1 ILE A 46 2.656 -4.719 -7.063 1.00 0.00 C ATOM 0 H ILE A 46 5.226 -1.214 -6.689 1.00 0.00 H new ATOM 0 HA ILE A 46 3.366 -2.544 -8.583 1.00 0.00 H new ATOM 0 HB ILE A 46 3.715 -2.650 -5.866 1.00 0.00 H new ATOM 0 HG12 ILE A 46 1.247 -3.545 -5.918 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.277 -3.151 -7.625 1.00 0.00 H new ATOM 0 HG21 ILE A 46 1.771 -1.523 -4.841 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.899 -0.350 -5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 46 1.389 -0.768 -6.407 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.938 -5.515 -7.259 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.297 -4.586 -7.934 1.00 0.00 H new ATOM 0 HD13 ILE A 46 3.266 -4.986 -6.200 1.00 0.00 H new ATOM 762 N ASP A 47 3.252 0.651 -7.888 1.00 0.00 N ATOM 763 CA ASP A 47 2.607 1.891 -8.393 1.00 0.00 C ATOM 764 C ASP A 47 2.955 1.959 -9.870 1.00 0.00 C ATOM 765 O ASP A 47 3.888 2.626 -10.272 1.00 0.00 O ATOM 766 CB ASP A 47 3.171 3.115 -7.664 1.00 0.00 C ATOM 767 CG ASP A 47 2.716 4.390 -8.375 1.00 0.00 C ATOM 768 OD1 ASP A 47 1.542 4.481 -8.694 1.00 0.00 O ATOM 769 OD2 ASP A 47 3.550 5.254 -8.590 1.00 0.00 O ATOM 0 H ASP A 47 4.025 0.787 -7.237 1.00 0.00 H new ATOM 0 HA ASP A 47 1.529 1.881 -8.229 1.00 0.00 H new ATOM 0 HB2 ASP A 47 2.831 3.123 -6.628 1.00 0.00 H new ATOM 0 HB3 ASP A 47 4.260 3.068 -7.642 1.00 0.00 H new ATOM 774 N VAL A 48 2.258 1.213 -10.675 1.00 0.00 N ATOM 775 CA VAL A 48 2.572 1.140 -12.138 1.00 0.00 C ATOM 776 C VAL A 48 2.051 2.321 -12.943 1.00 0.00 C ATOM 777 O VAL A 48 2.561 2.630 -14.002 1.00 0.00 O ATOM 778 CB VAL A 48 1.846 -0.082 -12.685 1.00 0.00 C ATOM 779 CG1 VAL A 48 0.336 0.076 -12.449 1.00 0.00 C ATOM 780 CG2 VAL A 48 2.100 -0.192 -14.187 1.00 0.00 C ATOM 0 H VAL A 48 1.468 0.638 -10.382 1.00 0.00 H new ATOM 0 HA VAL A 48 3.658 1.116 -12.231 1.00 0.00 H new ATOM 0 HB VAL A 48 2.211 -0.976 -12.180 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.187 -0.797 -12.840 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.142 0.167 -11.380 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.020 0.971 -12.960 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.581 -1.066 -14.581 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.730 0.704 -14.685 1.00 0.00 H new ATOM 0 HG23 VAL A 48 3.170 -0.293 -14.369 1.00 0.00 H new ATOM 790 N ASP A 49 1.016 2.934 -12.504 1.00 0.00 N ATOM 791 CA ASP A 49 0.435 4.036 -13.306 1.00 0.00 C ATOM 792 C ASP A 49 1.299 5.271 -13.138 1.00 0.00 C ATOM 793 O ASP A 49 1.223 6.210 -13.904 1.00 0.00 O ATOM 794 CB ASP A 49 -1.006 4.263 -12.848 1.00 0.00 C ATOM 795 CG ASP A 49 -1.305 5.758 -12.707 1.00 0.00 C ATOM 796 OD1 ASP A 49 -0.639 6.402 -11.919 1.00 0.00 O ATOM 797 OD2 ASP A 49 -2.197 6.231 -13.391 1.00 0.00 O ATOM 0 H ASP A 49 0.539 2.729 -11.626 1.00 0.00 H new ATOM 0 HA ASP A 49 0.413 3.792 -14.368 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.695 3.816 -13.565 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.172 3.763 -11.894 1.00 0.00 H new ATOM 802 N GLY A 50 2.156 5.256 -12.168 1.00 0.00 N ATOM 803 CA GLY A 50 3.076 6.391 -11.963 1.00 0.00 C ATOM 804 C GLY A 50 2.371 7.584 -11.317 1.00 0.00 C ATOM 805 O GLY A 50 2.928 8.661 -11.236 1.00 0.00 O ATOM 0 H GLY A 50 2.259 4.493 -11.499 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.908 6.076 -11.333 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.499 6.694 -12.921 1.00 0.00 H new ATOM 809 N ASN A 51 1.175 7.415 -10.832 1.00 0.00 N ATOM 810 CA ASN A 51 0.495 8.561 -10.174 1.00 0.00 C ATOM 811 C ASN A 51 1.090 8.700 -8.784 1.00 0.00 C ATOM 812 O ASN A 51 0.747 9.583 -8.023 1.00 0.00 O ATOM 813 CB ASN A 51 -1.010 8.298 -10.066 1.00 0.00 C ATOM 814 CG ASN A 51 -1.247 6.906 -9.476 1.00 0.00 C ATOM 815 OD1 ASN A 51 -2.368 6.441 -9.416 1.00 0.00 O ATOM 816 ND2 ASN A 51 -0.231 6.216 -9.035 1.00 0.00 N ATOM 0 H ASN A 51 0.644 6.544 -10.862 1.00 0.00 H new ATOM 0 HA ASN A 51 0.638 9.472 -10.755 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -1.477 9.055 -9.437 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -1.474 8.371 -11.050 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -0.378 5.287 -8.640 1.00 0.00 H new ATOM 0 HD22 ASN A 51 0.710 6.606 -9.085 1.00 0.00 H new ATOM 823 N GLY A 52 1.988 7.815 -8.451 1.00 0.00 N ATOM 824 CA GLY A 52 2.627 7.863 -7.115 1.00 0.00 C ATOM 825 C GLY A 52 1.661 7.294 -6.080 1.00 0.00 C ATOM 826 O GLY A 52 1.735 7.614 -4.910 1.00 0.00 O ATOM 0 H GLY A 52 2.306 7.057 -9.055 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.554 7.289 -7.120 1.00 0.00 H new ATOM 0 HA3 GLY A 52 2.890 8.890 -6.860 1.00 0.00 H new ATOM 830 N GLU A 53 0.734 6.472 -6.503 1.00 0.00 N ATOM 831 CA GLU A 53 -0.251 5.907 -5.536 1.00 0.00 C ATOM 832 C GLU A 53 -0.630 4.478 -5.917 1.00 0.00 C ATOM 833 O GLU A 53 -0.536 4.076 -7.060 1.00 0.00 O ATOM 834 CB GLU A 53 -1.519 6.781 -5.526 1.00 0.00 C ATOM 835 CG GLU A 53 -1.179 8.202 -5.985 1.00 0.00 C ATOM 836 CD GLU A 53 -2.435 9.072 -5.915 1.00 0.00 C ATOM 837 OE1 GLU A 53 -3.453 8.574 -5.466 1.00 0.00 O ATOM 838 OE2 GLU A 53 -2.358 10.223 -6.314 1.00 0.00 O ATOM 0 H GLU A 53 0.618 6.170 -7.470 1.00 0.00 H new ATOM 0 HA GLU A 53 0.206 5.896 -4.546 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.274 6.349 -6.183 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.946 6.806 -4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.396 8.622 -5.354 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.792 8.184 -7.004 1.00 0.00 H new ATOM 845 N LEU A 54 -1.071 3.711 -4.952 1.00 0.00 N ATOM 846 CA LEU A 54 -1.470 2.320 -5.230 1.00 0.00 C ATOM 847 C LEU A 54 -2.858 2.297 -5.837 1.00 0.00 C ATOM 848 O LEU A 54 -3.824 2.682 -5.225 1.00 0.00 O ATOM 849 CB LEU A 54 -1.556 1.564 -3.921 1.00 0.00 C ATOM 850 CG LEU A 54 -0.191 1.362 -3.277 1.00 0.00 C ATOM 851 CD1 LEU A 54 0.968 1.437 -4.294 1.00 0.00 C ATOM 852 CD2 LEU A 54 -0.055 2.409 -2.206 1.00 0.00 C ATOM 0 H LEU A 54 -1.168 4.002 -3.979 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.741 1.874 -5.907 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.203 2.108 -3.232 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.020 0.593 -4.095 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.128 0.359 -2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.916 1.286 -3.777 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.839 0.662 -5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 54 0.968 2.416 -4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 54 0.912 2.303 -1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.128 3.400 -2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.851 2.284 -1.472 1.00 0.00 H new ATOM 864 N ASN A 55 -2.955 1.834 -7.033 1.00 0.00 N ATOM 865 CA ASN A 55 -4.293 1.772 -7.690 1.00 0.00 C ATOM 866 C ASN A 55 -5.048 0.551 -7.176 1.00 0.00 C ATOM 867 O ASN A 55 -4.551 -0.207 -6.367 1.00 0.00 O ATOM 868 CB ASN A 55 -4.163 1.674 -9.211 1.00 0.00 C ATOM 869 CG ASN A 55 -2.715 1.385 -9.599 1.00 0.00 C ATOM 870 OD1 ASN A 55 -1.805 2.049 -9.144 1.00 0.00 O ATOM 871 ND2 ASN A 55 -2.464 0.415 -10.430 1.00 0.00 N ATOM 0 H ASN A 55 -2.175 1.493 -7.595 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.834 2.687 -7.449 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -4.813 0.885 -9.589 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -4.492 2.605 -9.672 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -1.502 0.211 -10.700 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.229 -0.141 -10.811 1.00 0.00 H new ATOM 878 N ALA A 56 -6.255 0.366 -7.635 1.00 0.00 N ATOM 879 CA ALA A 56 -7.083 -0.788 -7.167 1.00 0.00 C ATOM 880 C ALA A 56 -6.466 -2.136 -7.595 1.00 0.00 C ATOM 881 O ALA A 56 -6.148 -2.967 -6.759 1.00 0.00 O ATOM 882 CB ALA A 56 -8.499 -0.613 -7.717 1.00 0.00 C ATOM 0 H ALA A 56 -6.710 0.969 -8.321 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.115 -0.802 -6.078 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.122 -1.444 -7.388 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.919 0.323 -7.349 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.466 -0.593 -8.806 1.00 0.00 H new ATOM 888 N ASP A 57 -6.297 -2.398 -8.860 1.00 0.00 N ATOM 889 CA ASP A 57 -5.710 -3.717 -9.250 1.00 0.00 C ATOM 890 C ASP A 57 -4.328 -3.883 -8.606 1.00 0.00 C ATOM 891 O ASP A 57 -3.991 -4.930 -8.068 1.00 0.00 O ATOM 892 CB ASP A 57 -5.571 -3.781 -10.773 1.00 0.00 C ATOM 893 CG ASP A 57 -5.279 -5.219 -11.201 1.00 0.00 C ATOM 894 OD1 ASP A 57 -6.071 -6.087 -10.871 1.00 0.00 O ATOM 895 OD2 ASP A 57 -4.267 -5.430 -11.849 1.00 0.00 O ATOM 0 H ASP A 57 -6.533 -1.772 -9.630 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.365 -4.517 -8.906 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.487 -3.429 -11.247 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.768 -3.122 -11.103 1.00 0.00 H new ATOM 900 N GLU A 58 -3.528 -2.857 -8.642 1.00 0.00 N ATOM 901 CA GLU A 58 -2.181 -2.951 -8.029 1.00 0.00 C ATOM 902 C GLU A 58 -2.356 -3.045 -6.524 1.00 0.00 C ATOM 903 O GLU A 58 -1.566 -3.652 -5.832 1.00 0.00 O ATOM 904 CB GLU A 58 -1.338 -1.722 -8.389 1.00 0.00 C ATOM 905 CG GLU A 58 -0.870 -1.809 -9.845 1.00 0.00 C ATOM 906 CD GLU A 58 0.014 -3.043 -10.046 1.00 0.00 C ATOM 907 OE1 GLU A 58 -0.528 -4.096 -10.334 1.00 0.00 O ATOM 908 OE2 GLU A 58 1.219 -2.910 -9.915 1.00 0.00 O ATOM 0 H GLU A 58 -3.750 -1.958 -9.070 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.661 -3.832 -8.406 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.923 -0.815 -8.241 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -0.476 -1.657 -7.726 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.733 -1.859 -10.509 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.316 -0.909 -10.110 1.00 0.00 H new ATOM 915 N PHE A 59 -3.402 -2.454 -6.014 1.00 0.00 N ATOM 916 CA PHE A 59 -3.655 -2.505 -4.552 1.00 0.00 C ATOM 917 C PHE A 59 -3.659 -3.963 -4.103 1.00 0.00 C ATOM 918 O PHE A 59 -3.067 -4.322 -3.105 1.00 0.00 O ATOM 919 CB PHE A 59 -5.054 -1.961 -4.273 1.00 0.00 C ATOM 920 CG PHE A 59 -5.005 -0.582 -3.707 1.00 0.00 C ATOM 921 CD1 PHE A 59 -4.217 -0.302 -2.596 1.00 0.00 C ATOM 922 CD2 PHE A 59 -5.762 0.422 -4.299 1.00 0.00 C ATOM 923 CE1 PHE A 59 -4.192 0.987 -2.089 1.00 0.00 C ATOM 924 CE2 PHE A 59 -5.731 1.697 -3.801 1.00 0.00 C ATOM 925 CZ PHE A 59 -4.954 1.990 -2.701 1.00 0.00 C ATOM 0 H PHE A 59 -4.095 -1.935 -6.554 1.00 0.00 H new ATOM 0 HA PHE A 59 -2.890 -1.927 -4.033 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -5.633 -1.955 -5.196 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -5.570 -2.622 -3.577 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -3.630 -1.082 -2.133 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -6.378 0.195 -5.157 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -3.587 1.218 -1.225 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -6.316 2.474 -4.271 1.00 0.00 H new ATOM 0 HZ PHE A 59 -4.933 2.996 -2.310 1.00 0.00 H new ATOM 935 N THR A 60 -4.324 -4.808 -4.843 1.00 0.00 N ATOM 936 CA THR A 60 -4.365 -6.243 -4.461 1.00 0.00 C ATOM 937 C THR A 60 -2.969 -6.820 -4.619 1.00 0.00 C ATOM 938 O THR A 60 -2.421 -7.402 -3.707 1.00 0.00 O ATOM 939 CB THR A 60 -5.352 -6.981 -5.360 1.00 0.00 C ATOM 940 OG1 THR A 60 -5.027 -6.737 -6.721 1.00 0.00 O ATOM 941 CG2 THR A 60 -6.759 -6.469 -5.065 1.00 0.00 C ATOM 0 H THR A 60 -4.837 -4.566 -5.691 1.00 0.00 H new ATOM 0 HA THR A 60 -4.691 -6.354 -3.427 1.00 0.00 H new ATOM 0 HB THR A 60 -5.302 -8.053 -5.170 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.597 -5.860 -6.803 1.00 0.00 H new ATOM 0 HG21 THR A 60 -7.476 -6.988 -5.701 1.00 0.00 H new ATOM 0 HG22 THR A 60 -7.002 -6.654 -4.019 1.00 0.00 H new ATOM 0 HG23 THR A 60 -6.806 -5.398 -5.264 1.00 0.00 H new ATOM 949 N SER A 61 -2.371 -6.628 -5.758 1.00 0.00 N ATOM 950 CA SER A 61 -0.987 -7.131 -5.941 1.00 0.00 C ATOM 951 C SER A 61 -0.102 -6.421 -4.916 1.00 0.00 C ATOM 952 O SER A 61 0.966 -6.900 -4.523 1.00 0.00 O ATOM 953 CB SER A 61 -0.502 -6.797 -7.353 1.00 0.00 C ATOM 954 OG SER A 61 0.649 -7.579 -7.650 1.00 0.00 O ATOM 0 H SER A 61 -2.776 -6.149 -6.562 1.00 0.00 H new ATOM 0 HA SER A 61 -0.948 -8.212 -5.804 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.290 -6.999 -8.078 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.264 -5.736 -7.427 1.00 0.00 H new ATOM 0 HG SER A 61 0.962 -7.369 -8.555 1.00 0.00 H new ATOM 960 N CYS A 62 -0.592 -5.323 -4.398 1.00 0.00 N ATOM 961 CA CYS A 62 0.164 -4.596 -3.352 1.00 0.00 C ATOM 962 C CYS A 62 0.219 -5.499 -2.139 1.00 0.00 C ATOM 963 O CYS A 62 1.240 -5.677 -1.507 1.00 0.00 O ATOM 964 CB CYS A 62 -0.580 -3.301 -2.998 1.00 0.00 C ATOM 965 SG CYS A 62 0.598 -1.962 -2.705 1.00 0.00 S ATOM 0 H CYS A 62 -1.484 -4.904 -4.659 1.00 0.00 H new ATOM 0 HA CYS A 62 1.167 -4.341 -3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -1.256 -3.029 -3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.193 -3.456 -2.110 1.00 0.00 H new ATOM 0 HG CYS A 62 1.799 -2.452 -2.616 1.00 0.00 H new ATOM 971 N ILE A 63 -0.891 -6.087 -1.822 1.00 0.00 N ATOM 972 CA ILE A 63 -0.930 -6.997 -0.665 1.00 0.00 C ATOM 973 C ILE A 63 -0.384 -8.349 -1.079 1.00 0.00 C ATOM 974 O ILE A 63 0.262 -9.006 -0.292 1.00 0.00 O ATOM 975 CB ILE A 63 -2.361 -7.118 -0.159 1.00 0.00 C ATOM 976 CG1 ILE A 63 -2.963 -5.716 -0.063 1.00 0.00 C ATOM 977 CG2 ILE A 63 -2.370 -7.769 1.228 1.00 0.00 C ATOM 978 CD1 ILE A 63 -1.975 -4.780 0.639 1.00 0.00 C ATOM 0 H ILE A 63 -1.775 -5.974 -2.318 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.314 -6.604 0.144 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.943 -7.734 -0.844 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.192 -5.338 -1.060 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -3.902 -5.750 0.489 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.397 -7.853 1.584 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -1.925 -8.762 1.167 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.794 -7.156 1.921 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.406 -3.781 0.707 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.768 -5.155 1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -1.047 -4.737 0.069 1.00 0.00 H new