USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 27 CYS SG : rot -40:sc= 0.26 USER MOD Set 1.2: A 30 CYS SG : rot 42:sc= 1.41 USER MOD Set 1.3: A 33 CYS SG : rot -108:sc= 1.89 USER MOD Set 1.4: A 49 CYS SG : rot 26:sc=-0.00739 USER MOD Set 2.1: A 15 CYS SG : rot -52:sc= 2.24 USER MOD Set 2.2: A 18 CYS SG : rot -129:sc= 1.08 USER MOD Set 2.3: A 21 CYS SG : rot 85:sc= 0.646 USER MOD Set 2.4: A 54 CYS SG : rot 142:sc= 0.29 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0409 (180deg=0) USER MOD Single : A 5 SER OG : rot 17:sc= 0.633 USER MOD Single : A 7 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.18) USER MOD Single : A 9 MET CE :methyl -170:sc= 0 (180deg=-0.018) USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0514 (180deg=-0.314) USER MOD Single : A 22 GLN : amide:sc= -0.511 K(o=-0.51,f=-4.4!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 130:sc= 0.0662 USER MOD Single : A 36 GLN : amide:sc= 0.951 K(o=0.95,f=-0.14) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -164:sc= -0.0386 (180deg=-0.293) USER MOD Single : A 61 SER OG : rot 180:sc=-0.000731 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.030 -16.309 -9.483 1.00 17.98 N ATOM 2 CA GLY A 1 -18.978 -16.237 -10.525 1.00 17.73 C ATOM 3 C GLY A 1 -17.643 -15.818 -9.949 1.00 17.26 C ATOM 4 O GLY A 1 -17.358 -16.102 -8.784 1.00 17.17 O ATOM 0 H1 GLY A 1 -20.524 -17.222 -9.551 1.00 17.98 H new ATOM 0 H2 GLY A 1 -19.594 -16.220 -8.543 1.00 17.98 H new ATOM 0 H3 GLY A 1 -20.711 -15.536 -9.624 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -18.877 -17.209 -11.007 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -19.279 -15.529 -11.297 1.00 17.73 H new ATOM 10 N PRO A 2 -16.799 -15.136 -10.738 1.00 17.10 N ATOM 11 CA PRO A 2 -15.481 -14.669 -10.295 1.00 16.81 C ATOM 12 C PRO A 2 -15.575 -13.432 -9.404 1.00 16.40 C ATOM 13 O PRO A 2 -14.943 -12.405 -9.670 1.00 16.23 O ATOM 14 CB PRO A 2 -14.748 -14.333 -11.603 1.00 16.96 C ATOM 15 CG PRO A 2 -15.660 -14.759 -12.710 1.00 17.19 C ATOM 16 CD PRO A 2 -17.045 -14.768 -12.134 1.00 17.34 C ATOM 0 HA PRO A 2 -14.970 -15.420 -9.692 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -14.531 -13.267 -11.665 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -13.794 -14.857 -11.661 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -15.594 -14.072 -13.554 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -15.387 -15.747 -13.081 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -17.527 -13.794 -12.219 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -17.690 -15.488 -12.637 1.00 17.34 H new ATOM 24 N LEU A 3 -16.364 -13.540 -8.347 1.00 16.40 N ATOM 25 CA LEU A 3 -16.564 -12.441 -7.419 1.00 16.19 C ATOM 26 C LEU A 3 -15.414 -12.374 -6.426 1.00 15.68 C ATOM 27 O LEU A 3 -15.332 -13.178 -5.497 1.00 15.79 O ATOM 28 CB LEU A 3 -17.894 -12.609 -6.676 1.00 16.65 C ATOM 29 CG LEU A 3 -18.243 -11.492 -5.689 1.00 17.01 C ATOM 30 CD1 LEU A 3 -18.436 -10.171 -6.417 1.00 17.40 C ATOM 31 CD2 LEU A 3 -19.490 -11.854 -4.898 1.00 17.47 C ATOM 0 H LEU A 3 -16.881 -14.387 -8.110 1.00 16.40 H new ATOM 0 HA LEU A 3 -16.594 -11.509 -7.984 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -18.695 -12.683 -7.412 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -17.871 -13.555 -6.134 1.00 16.65 H new ATOM 0 HG LEU A 3 -17.413 -11.378 -4.992 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -18.683 -9.391 -5.697 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -17.516 -9.905 -6.938 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -19.247 -10.268 -7.139 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -19.725 -11.050 -4.201 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -20.326 -11.997 -5.582 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -19.314 -12.775 -4.343 1.00 17.47 H new ATOM 43 N GLY A 4 -14.513 -11.433 -6.643 1.00 15.28 N ATOM 44 CA GLY A 4 -13.400 -11.255 -5.739 1.00 14.93 C ATOM 45 C GLY A 4 -13.776 -10.394 -4.555 1.00 14.11 C ATOM 46 O GLY A 4 -13.212 -10.542 -3.470 1.00 13.97 O ATOM 0 H GLY A 4 -14.532 -10.787 -7.432 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -13.057 -12.228 -5.387 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -12.567 -10.797 -6.272 1.00 14.93 H new ATOM 50 N SER A 5 -14.745 -9.508 -4.776 1.00 13.75 N ATOM 51 CA SER A 5 -15.255 -8.595 -3.752 1.00 13.10 C ATOM 52 C SER A 5 -14.120 -7.877 -3.017 1.00 12.39 C ATOM 53 O SER A 5 -13.809 -8.191 -1.866 1.00 12.20 O ATOM 54 CB SER A 5 -16.181 -9.332 -2.766 1.00 13.37 C ATOM 55 OG SER A 5 -15.545 -10.455 -2.173 1.00 13.77 O ATOM 0 H SER A 5 -15.204 -9.402 -5.681 1.00 13.75 H new ATOM 0 HA SER A 5 -15.844 -7.831 -4.259 1.00 13.10 H new ATOM 0 HB2 SER A 5 -16.500 -8.642 -1.985 1.00 13.37 H new ATOM 0 HB3 SER A 5 -17.080 -9.659 -3.289 1.00 13.37 H new ATOM 0 HG SER A 5 -14.576 -10.388 -2.302 1.00 13.77 H new ATOM 61 N GLU A 6 -13.498 -6.922 -3.710 1.00 12.18 N ATOM 62 CA GLU A 6 -12.429 -6.104 -3.142 1.00 11.72 C ATOM 63 C GLU A 6 -11.217 -6.956 -2.774 1.00 10.78 C ATOM 64 O GLU A 6 -10.869 -7.097 -1.600 1.00 10.60 O ATOM 65 CB GLU A 6 -12.929 -5.333 -1.915 1.00 12.11 C ATOM 66 CG GLU A 6 -14.108 -4.422 -2.209 1.00 12.47 C ATOM 67 CD GLU A 6 -14.648 -3.756 -0.965 1.00 12.75 C ATOM 68 OE1 GLU A 6 -15.451 -4.387 -0.250 1.00 12.91 O ATOM 69 OE2 GLU A 6 -14.277 -2.595 -0.698 1.00 12.98 O ATOM 0 H GLU A 6 -13.722 -6.695 -4.679 1.00 12.18 H new ATOM 0 HA GLU A 6 -12.121 -5.387 -3.903 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -13.215 -6.045 -1.141 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -12.110 -4.736 -1.513 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -13.803 -3.657 -2.923 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -14.902 -5.001 -2.681 1.00 12.47 H new ATOM 76 N GLN A 7 -10.575 -7.522 -3.790 1.00 10.39 N ATOM 77 CA GLN A 7 -9.381 -8.334 -3.587 1.00 9.65 C ATOM 78 C GLN A 7 -8.202 -7.456 -3.192 1.00 9.04 C ATOM 79 O GLN A 7 -7.228 -7.925 -2.601 1.00 9.07 O ATOM 80 CB GLN A 7 -9.050 -9.119 -4.854 1.00 9.91 C ATOM 81 CG GLN A 7 -10.164 -10.052 -5.290 1.00 10.36 C ATOM 82 CD GLN A 7 -9.855 -10.766 -6.589 1.00 10.71 C ATOM 83 OE1 GLN A 7 -9.295 -11.863 -6.595 1.00 10.95 O ATOM 84 NE2 GLN A 7 -10.217 -10.147 -7.701 1.00 10.97 N ATOM 0 H GLN A 7 -10.862 -7.433 -4.765 1.00 10.39 H new ATOM 0 HA GLN A 7 -9.577 -9.039 -2.779 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -8.835 -8.419 -5.661 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -8.143 -9.700 -4.686 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -10.341 -10.790 -4.508 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -11.086 -9.482 -5.404 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -10.679 -9.239 -7.652 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -10.034 -10.578 -8.607 1.00 10.97 H new ATOM 93 N ARG A 8 -8.297 -6.177 -3.528 1.00 8.75 N ATOM 94 CA ARG A 8 -7.297 -5.205 -3.122 1.00 8.41 C ATOM 95 C ARG A 8 -7.915 -4.180 -2.173 1.00 7.82 C ATOM 96 O ARG A 8 -8.486 -3.172 -2.597 1.00 7.93 O ATOM 97 CB ARG A 8 -6.670 -4.521 -4.343 1.00 8.81 C ATOM 98 CG ARG A 8 -7.677 -3.987 -5.347 1.00 9.15 C ATOM 99 CD ARG A 8 -6.984 -3.332 -6.529 1.00 9.67 C ATOM 100 NE ARG A 8 -6.130 -4.274 -7.248 1.00 10.26 N ATOM 101 CZ ARG A 8 -5.308 -3.931 -8.236 1.00 10.93 C ATOM 102 NH1 ARG A 8 -5.198 -2.661 -8.606 1.00 11.11 N ATOM 103 NH2 ARG A 8 -4.581 -4.858 -8.841 1.00 11.60 N ATOM 0 H ARG A 8 -9.060 -5.789 -4.083 1.00 8.75 H new ATOM 0 HA ARG A 8 -6.500 -5.727 -2.593 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -6.044 -3.697 -4.001 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -6.015 -5.232 -4.846 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -8.309 -4.802 -5.699 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -8.331 -3.264 -4.860 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -7.732 -2.927 -7.210 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -6.384 -2.492 -6.179 1.00 9.67 H new ATOM 0 HE ARG A 8 -6.166 -5.256 -6.975 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -5.745 -1.942 -8.132 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -4.566 -2.404 -9.364 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -4.652 -5.833 -8.549 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -3.950 -4.597 -9.599 1.00 11.60 H new ATOM 117 N MET A 9 -7.793 -4.456 -0.884 1.00 7.48 N ATOM 118 CA MET A 9 -8.389 -3.626 0.152 1.00 7.21 C ATOM 119 C MET A 9 -7.677 -3.859 1.477 1.00 6.19 C ATOM 120 O MET A 9 -7.480 -4.999 1.900 1.00 6.29 O ATOM 121 CB MET A 9 -9.885 -3.941 0.292 1.00 8.00 C ATOM 122 CG MET A 9 -10.542 -3.294 1.503 1.00 8.69 C ATOM 123 SD MET A 9 -10.376 -1.499 1.519 1.00 9.57 S ATOM 124 CE MET A 9 -11.101 -1.109 3.110 1.00 10.21 C ATOM 0 H MET A 9 -7.279 -5.261 -0.526 1.00 7.48 H new ATOM 0 HA MET A 9 -8.279 -2.579 -0.130 1.00 7.21 H new ATOM 0 HB2 MET A 9 -10.402 -3.610 -0.609 1.00 8.00 H new ATOM 0 HB3 MET A 9 -10.014 -5.021 0.355 1.00 8.00 H new ATOM 0 HG2 MET A 9 -11.600 -3.556 1.519 1.00 8.69 H new ATOM 0 HG3 MET A 9 -10.099 -3.702 2.411 1.00 8.69 H new ATOM 0 HE1 MET A 9 -11.236 -0.031 3.194 1.00 10.21 H new ATOM 0 HE2 MET A 9 -12.068 -1.604 3.200 1.00 10.21 H new ATOM 0 HE3 MET A 9 -10.441 -1.455 3.905 1.00 10.21 H new ATOM 134 N PHE A 10 -7.278 -2.769 2.113 1.00 5.50 N ATOM 135 CA PHE A 10 -6.577 -2.828 3.386 1.00 4.63 C ATOM 136 C PHE A 10 -7.573 -2.945 4.537 1.00 4.67 C ATOM 137 O PHE A 10 -8.727 -3.317 4.328 1.00 4.98 O ATOM 138 CB PHE A 10 -5.704 -1.583 3.563 1.00 4.51 C ATOM 139 CG PHE A 10 -4.659 -1.416 2.493 1.00 4.90 C ATOM 140 CD1 PHE A 10 -3.399 -1.977 2.638 1.00 5.56 C ATOM 141 CD2 PHE A 10 -4.941 -0.702 1.340 1.00 5.06 C ATOM 142 CE1 PHE A 10 -2.441 -1.827 1.655 1.00 6.28 C ATOM 143 CE2 PHE A 10 -3.986 -0.549 0.353 1.00 5.85 C ATOM 144 CZ PHE A 10 -2.723 -1.103 0.523 1.00 6.41 C ATOM 0 H PHE A 10 -7.430 -1.823 1.764 1.00 5.50 H new ATOM 0 HA PHE A 10 -5.937 -3.710 3.392 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -6.344 -0.701 3.574 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -5.212 -1.631 4.534 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -3.164 -2.538 3.531 1.00 5.56 H new ATOM 0 HD2 PHE A 10 -5.918 -0.260 1.211 1.00 5.06 H new ATOM 0 HE1 PHE A 10 -1.468 -2.280 1.777 1.00 6.28 H new ATOM 0 HE2 PHE A 10 -4.220 -0.001 -0.547 1.00 5.85 H new ATOM 0 HZ PHE A 10 -1.965 -0.964 -0.234 1.00 6.41 H new ATOM 154 N LYS A 11 -7.142 -2.608 5.742 1.00 4.87 N ATOM 155 CA LYS A 11 -8.009 -2.717 6.906 1.00 5.41 C ATOM 156 C LYS A 11 -8.923 -1.503 7.011 1.00 5.00 C ATOM 157 O LYS A 11 -10.122 -1.639 7.244 1.00 5.52 O ATOM 158 CB LYS A 11 -7.179 -2.862 8.183 1.00 6.37 C ATOM 159 CG LYS A 11 -6.355 -4.136 8.233 1.00 7.03 C ATOM 160 CD LYS A 11 -5.465 -4.172 9.463 1.00 8.06 C ATOM 161 CE LYS A 11 -4.765 -5.512 9.607 1.00 8.85 C ATOM 162 NZ LYS A 11 -5.731 -6.620 9.835 1.00 9.52 N ATOM 0 H LYS A 11 -6.204 -2.259 5.940 1.00 4.87 H new ATOM 0 HA LYS A 11 -8.626 -3.608 6.787 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -6.512 -2.005 8.272 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -7.846 -2.837 9.044 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -7.019 -5.001 8.237 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -5.741 -4.210 7.335 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -4.722 -3.378 9.398 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -6.064 -3.976 10.352 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -4.183 -5.716 8.708 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -4.061 -5.467 10.438 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -5.227 -7.449 10.209 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -6.453 -6.316 10.519 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -6.190 -6.871 8.936 1.00 9.52 H new ATOM 176 N ARG A 12 -8.358 -0.318 6.821 1.00 4.45 N ATOM 177 CA ARG A 12 -9.144 0.909 6.881 1.00 4.48 C ATOM 178 C ARG A 12 -8.587 1.985 5.953 1.00 3.77 C ATOM 179 O ARG A 12 -9.276 2.949 5.634 1.00 4.21 O ATOM 180 CB ARG A 12 -9.202 1.438 8.318 1.00 5.12 C ATOM 181 CG ARG A 12 -7.839 1.731 8.920 1.00 5.85 C ATOM 182 CD ARG A 12 -7.964 2.264 10.335 1.00 6.62 C ATOM 183 NE ARG A 12 -6.662 2.542 10.937 1.00 7.28 N ATOM 184 CZ ARG A 12 -6.476 3.399 11.941 1.00 8.13 C ATOM 185 NH1 ARG A 12 -7.510 4.046 12.467 1.00 8.44 N ATOM 186 NH2 ARG A 12 -5.258 3.599 12.427 1.00 8.89 N ATOM 0 H ARG A 12 -7.367 -0.180 6.626 1.00 4.45 H new ATOM 0 HA ARG A 12 -10.152 0.666 6.545 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -9.800 2.349 8.336 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -9.715 0.708 8.943 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -7.238 0.822 8.923 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -7.314 2.458 8.300 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -8.561 3.176 10.326 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -8.499 1.539 10.949 1.00 6.62 H new ATOM 0 HE ARG A 12 -5.848 2.052 10.567 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -8.450 3.888 12.103 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -7.364 4.701 13.235 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -4.463 3.097 12.032 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -5.117 4.255 13.195 1.00 8.89 H new ATOM 200 N VAL A 13 -7.346 1.821 5.502 1.00 3.08 N ATOM 201 CA VAL A 13 -6.725 2.820 4.638 1.00 2.79 C ATOM 202 C VAL A 13 -6.980 2.513 3.160 1.00 2.20 C ATOM 203 O VAL A 13 -6.398 3.129 2.270 1.00 2.68 O ATOM 204 CB VAL A 13 -5.203 2.936 4.890 1.00 3.52 C ATOM 205 CG1 VAL A 13 -4.921 3.199 6.363 1.00 4.24 C ATOM 206 CG2 VAL A 13 -4.464 1.694 4.414 1.00 4.07 C ATOM 0 H VAL A 13 -6.757 1.016 5.717 1.00 3.08 H new ATOM 0 HA VAL A 13 -7.187 3.775 4.886 1.00 2.79 H new ATOM 0 HB VAL A 13 -4.834 3.783 4.311 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -3.845 3.277 6.519 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -5.400 4.130 6.665 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -5.316 2.378 6.961 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -3.397 1.809 4.606 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -4.837 0.821 4.950 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -4.628 1.561 3.345 1.00 4.07 H new ATOM 216 N GLY A 14 -7.868 1.569 2.898 1.00 1.80 N ATOM 217 CA GLY A 14 -8.172 1.210 1.528 1.00 1.77 C ATOM 218 C GLY A 14 -9.228 2.114 0.928 1.00 1.79 C ATOM 219 O GLY A 14 -10.362 1.691 0.704 1.00 2.15 O ATOM 0 H GLY A 14 -8.383 1.045 3.606 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.264 1.265 0.928 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -8.516 0.176 1.491 1.00 1.77 H new ATOM 223 N CYS A 15 -8.857 3.364 0.679 1.00 1.51 N ATOM 224 CA CYS A 15 -9.790 4.339 0.127 1.00 1.58 C ATOM 225 C CYS A 15 -10.183 3.964 -1.302 1.00 1.54 C ATOM 226 O CYS A 15 -11.312 4.203 -1.734 1.00 1.81 O ATOM 227 CB CYS A 15 -9.189 5.751 0.157 1.00 1.49 C ATOM 228 SG CYS A 15 -8.031 6.108 -1.189 1.00 1.54 S ATOM 0 H CYS A 15 -7.919 3.726 0.850 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.686 4.332 0.748 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.001 6.478 0.122 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.675 5.892 1.108 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.128 5.174 -1.244 1.00 1.54 H new ATOM 233 N GLY A 16 -9.235 3.374 -2.028 1.00 1.34 N ATOM 234 CA GLY A 16 -9.476 2.962 -3.399 1.00 1.36 C ATOM 235 C GLY A 16 -9.483 4.122 -4.379 1.00 1.23 C ATOM 236 O GLY A 16 -9.695 3.923 -5.571 1.00 1.31 O ATOM 0 H GLY A 16 -8.296 3.173 -1.685 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.709 2.247 -3.697 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.433 2.443 -3.453 1.00 1.36 H new ATOM 240 N GLU A 17 -9.236 5.330 -3.885 1.00 1.13 N ATOM 241 CA GLU A 17 -9.310 6.522 -4.723 1.00 1.11 C ATOM 242 C GLU A 17 -7.942 7.175 -4.918 1.00 0.93 C ATOM 243 O GLU A 17 -7.644 7.677 -6.000 1.00 0.95 O ATOM 244 CB GLU A 17 -10.275 7.542 -4.113 1.00 1.32 C ATOM 245 CG GLU A 17 -11.707 7.049 -3.994 1.00 1.55 C ATOM 246 CD GLU A 17 -12.638 8.113 -3.452 1.00 2.06 C ATOM 247 OE1 GLU A 17 -13.157 8.920 -4.255 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.867 8.141 -2.222 1.00 2.66 O ATOM 0 H GLU A 17 -8.984 5.510 -2.913 1.00 1.13 H new ATOM 0 HA GLU A 17 -9.674 6.203 -5.699 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.914 7.820 -3.123 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -10.263 8.446 -4.722 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -12.060 6.725 -4.973 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.736 6.177 -3.340 1.00 1.55 H new ATOM 255 N CYS A 18 -7.109 7.173 -3.882 1.00 0.84 N ATOM 256 CA CYS A 18 -5.836 7.885 -3.948 1.00 0.76 C ATOM 257 C CYS A 18 -4.816 7.097 -4.755 1.00 0.59 C ATOM 258 O CYS A 18 -4.957 5.881 -4.914 1.00 0.55 O ATOM 259 CB CYS A 18 -5.279 8.166 -2.547 1.00 0.84 C ATOM 260 SG CYS A 18 -4.411 6.772 -1.785 1.00 1.26 S ATOM 0 H CYS A 18 -7.288 6.694 -2.999 1.00 0.84 H new ATOM 0 HA CYS A 18 -6.024 8.837 -4.444 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.596 9.014 -2.606 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -6.102 8.464 -1.897 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.882 6.568 -0.590 1.00 1.26 H new ATOM 265 N ALA A 19 -3.801 7.803 -5.250 1.00 0.62 N ATOM 266 CA ALA A 19 -2.765 7.221 -6.097 1.00 0.59 C ATOM 267 C ALA A 19 -2.270 5.887 -5.556 1.00 0.46 C ATOM 268 O ALA A 19 -2.366 4.871 -6.229 1.00 0.49 O ATOM 269 CB ALA A 19 -1.602 8.193 -6.239 1.00 0.74 C ATOM 0 H ALA A 19 -3.675 8.800 -5.073 1.00 0.62 H new ATOM 0 HA ALA A 19 -3.206 7.034 -7.076 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.833 7.751 -6.873 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.956 9.120 -6.691 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -1.183 8.406 -5.255 1.00 0.74 H new ATOM 275 N ALA A 20 -1.766 5.901 -4.328 1.00 0.37 N ATOM 276 CA ALA A 20 -1.200 4.712 -3.694 1.00 0.32 C ATOM 277 C ALA A 20 -2.134 3.503 -3.751 1.00 0.29 C ATOM 278 O ALA A 20 -1.686 2.387 -3.986 1.00 0.35 O ATOM 279 CB ALA A 20 -0.845 5.022 -2.255 1.00 0.36 C ATOM 0 H ALA A 20 -1.737 6.735 -3.742 1.00 0.37 H new ATOM 0 HA ALA A 20 -0.305 4.445 -4.256 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.423 4.134 -1.785 1.00 0.36 H new ATOM 0 HB2 ALA A 20 -0.114 5.830 -2.227 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.742 5.326 -1.716 1.00 0.36 H new ATOM 285 N CYS A 21 -3.426 3.724 -3.531 1.00 0.32 N ATOM 286 CA CYS A 21 -4.398 2.632 -3.565 1.00 0.42 C ATOM 287 C CYS A 21 -4.652 2.163 -5.002 1.00 0.47 C ATOM 288 O CYS A 21 -5.130 1.049 -5.232 1.00 0.59 O ATOM 289 CB CYS A 21 -5.710 3.058 -2.897 1.00 0.53 C ATOM 290 SG CYS A 21 -5.598 3.291 -1.099 1.00 0.64 S ATOM 0 H CYS A 21 -3.824 4.641 -3.329 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.981 1.794 -3.007 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -6.049 3.989 -3.351 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.471 2.306 -3.107 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.177 4.494 -0.843 1.00 0.64 H new ATOM 295 N GLN A 22 -4.332 3.019 -5.963 1.00 0.49 N ATOM 296 CA GLN A 22 -4.491 2.691 -7.376 1.00 0.62 C ATOM 297 C GLN A 22 -3.225 2.024 -7.919 1.00 0.56 C ATOM 298 O GLN A 22 -3.288 1.197 -8.830 1.00 0.63 O ATOM 299 CB GLN A 22 -4.802 3.955 -8.187 1.00 0.78 C ATOM 300 CG GLN A 22 -6.068 4.687 -7.755 1.00 0.91 C ATOM 301 CD GLN A 22 -7.350 3.970 -8.150 1.00 1.45 C ATOM 302 OE1 GLN A 22 -7.394 2.745 -8.252 1.00 2.02 O ATOM 303 NE2 GLN A 22 -8.406 4.739 -8.379 1.00 1.87 N ATOM 0 H GLN A 22 -3.958 3.952 -5.789 1.00 0.49 H new ATOM 0 HA GLN A 22 -5.324 1.995 -7.472 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.957 4.639 -8.108 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.895 3.683 -9.238 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.052 4.816 -6.673 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -6.069 5.684 -8.195 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -8.330 5.752 -8.284 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -9.294 4.318 -8.650 1.00 1.87 H new ATOM 312 N VAL A 23 -2.075 2.404 -7.368 1.00 0.48 N ATOM 313 CA VAL A 23 -0.792 1.851 -7.788 1.00 0.48 C ATOM 314 C VAL A 23 -0.600 0.449 -7.211 1.00 0.49 C ATOM 315 O VAL A 23 -1.029 0.168 -6.093 1.00 0.85 O ATOM 316 CB VAL A 23 0.382 2.748 -7.333 1.00 0.49 C ATOM 317 CG1 VAL A 23 1.682 2.289 -7.955 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.127 4.206 -7.673 1.00 0.55 C ATOM 0 H VAL A 23 -2.007 3.098 -6.624 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.798 1.803 -8.877 1.00 0.48 H new ATOM 0 HB VAL A 23 0.461 2.659 -6.250 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.494 2.935 -7.620 1.00 0.57 H new ATOM 0 HG12 VAL A 23 1.887 1.262 -7.653 1.00 0.57 H new ATOM 0 HG13 VAL A 23 1.603 2.339 -9.041 1.00 0.57 H new ATOM 0 HG21 VAL A 23 0.971 4.810 -7.340 1.00 0.55 H new ATOM 0 HG22 VAL A 23 0.007 4.313 -8.751 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.781 4.543 -7.172 1.00 0.55 H new ATOM 328 N THR A 24 0.031 -0.432 -7.975 1.00 0.51 N ATOM 329 CA THR A 24 0.254 -1.799 -7.524 1.00 0.58 C ATOM 330 C THR A 24 1.723 -2.053 -7.190 1.00 0.54 C ATOM 331 O THR A 24 2.044 -2.930 -6.388 1.00 0.65 O ATOM 332 CB THR A 24 -0.207 -2.815 -8.587 1.00 0.73 C ATOM 333 OG1 THR A 24 0.369 -2.494 -9.860 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.721 -2.830 -8.701 1.00 1.29 C ATOM 0 H THR A 24 0.396 -0.226 -8.905 1.00 0.51 H new ATOM 0 HA THR A 24 -0.337 -1.930 -6.618 1.00 0.58 H new ATOM 0 HB THR A 24 0.129 -3.805 -8.277 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.071 -3.147 -10.528 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.022 -3.555 -9.458 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.155 -3.107 -7.740 1.00 1.29 H new ATOM 0 HG23 THR A 24 -2.074 -1.839 -8.987 1.00 1.29 H new ATOM 342 N GLU A 25 2.613 -1.284 -7.799 1.00 0.52 N ATOM 343 CA GLU A 25 4.046 -1.502 -7.632 1.00 0.58 C ATOM 344 C GLU A 25 4.678 -0.409 -6.787 1.00 0.53 C ATOM 345 O GLU A 25 4.139 0.689 -6.655 1.00 0.61 O ATOM 346 CB GLU A 25 4.733 -1.543 -8.993 1.00 0.75 C ATOM 347 CG GLU A 25 4.079 -2.506 -9.965 1.00 0.99 C ATOM 348 CD GLU A 25 4.718 -2.485 -11.333 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.333 -1.637 -12.162 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.616 -3.310 -11.583 1.00 1.72 O ATOM 0 H GLU A 25 2.372 -0.505 -8.412 1.00 0.52 H new ATOM 0 HA GLU A 25 4.177 -2.456 -7.121 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.729 -0.542 -9.425 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.777 -1.827 -8.857 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.134 -3.516 -9.560 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.022 -2.257 -10.059 1.00 0.99 H new ATOM 357 N ASP A 26 5.820 -0.726 -6.202 1.00 0.52 N ATOM 358 CA ASP A 26 6.587 0.243 -5.448 1.00 0.58 C ATOM 359 C ASP A 26 7.195 1.279 -6.388 1.00 0.47 C ATOM 360 O ASP A 26 7.595 0.961 -7.507 1.00 0.51 O ATOM 361 CB ASP A 26 7.684 -0.447 -4.642 1.00 0.76 C ATOM 362 CG ASP A 26 8.830 -0.950 -5.495 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.751 -2.091 -5.996 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.816 -0.205 -5.657 1.00 1.08 O ATOM 0 H ASP A 26 6.237 -1.656 -6.237 1.00 0.52 H new ATOM 0 HA ASP A 26 5.916 0.748 -4.753 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.072 0.250 -3.899 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.251 -1.286 -4.097 1.00 0.76 H new ATOM 369 N CYS A 27 7.229 2.525 -5.927 1.00 0.45 N ATOM 370 CA CYS A 27 7.657 3.651 -6.747 1.00 0.51 C ATOM 371 C CYS A 27 9.129 3.562 -7.163 1.00 0.52 C ATOM 372 O CYS A 27 9.538 4.182 -8.142 1.00 0.64 O ATOM 373 CB CYS A 27 7.420 4.969 -6.011 1.00 0.60 C ATOM 374 SG CYS A 27 8.738 5.426 -4.860 1.00 0.99 S ATOM 0 H CYS A 27 6.961 2.782 -4.977 1.00 0.45 H new ATOM 0 HA CYS A 27 7.055 3.614 -7.655 1.00 0.51 H new ATOM 0 HB2 CYS A 27 7.303 5.766 -6.745 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.481 4.901 -5.462 1.00 0.60 H new ATOM 0 HG CYS A 27 9.154 4.366 -4.234 1.00 0.99 H new ATOM 379 N GLY A 28 9.918 2.800 -6.408 1.00 0.47 N ATOM 380 CA GLY A 28 11.341 2.696 -6.679 1.00 0.61 C ATOM 381 C GLY A 28 12.124 3.948 -6.300 1.00 0.70 C ATOM 382 O GLY A 28 13.221 4.170 -6.815 1.00 0.88 O ATOM 0 H GLY A 28 9.595 2.251 -5.611 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.746 1.844 -6.132 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.487 2.493 -7.740 1.00 0.61 H new ATOM 386 N ALA A 29 11.568 4.776 -5.413 1.00 0.65 N ATOM 387 CA ALA A 29 12.252 5.994 -4.975 1.00 0.81 C ATOM 388 C ALA A 29 12.236 6.188 -3.448 1.00 0.73 C ATOM 389 O ALA A 29 12.517 7.284 -2.962 1.00 0.96 O ATOM 390 CB ALA A 29 11.647 7.209 -5.666 1.00 1.05 C ATOM 0 H ALA A 29 10.653 4.627 -4.987 1.00 0.65 H new ATOM 0 HA ALA A 29 13.298 5.884 -5.261 1.00 0.81 H new ATOM 0 HB1 ALA A 29 12.162 8.110 -5.334 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.756 7.105 -6.746 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.589 7.282 -5.414 1.00 1.05 H new ATOM 396 N CYS A 30 11.913 5.146 -2.684 1.00 0.53 N ATOM 397 CA CYS A 30 12.004 5.232 -1.225 1.00 0.54 C ATOM 398 C CYS A 30 13.157 4.367 -0.754 1.00 0.47 C ATOM 399 O CYS A 30 13.360 3.279 -1.285 1.00 0.45 O ATOM 400 CB CYS A 30 10.737 4.723 -0.532 1.00 0.67 C ATOM 401 SG CYS A 30 9.179 5.319 -1.204 1.00 0.78 S ATOM 0 H CYS A 30 11.591 4.246 -3.041 1.00 0.53 H new ATOM 0 HA CYS A 30 12.145 6.282 -0.970 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.736 3.634 -0.575 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.786 5.001 0.521 1.00 0.67 H new ATOM 0 HG CYS A 30 9.231 5.301 -2.503 1.00 0.78 H new ATOM 406 N SER A 31 13.888 4.837 0.245 1.00 0.63 N ATOM 407 CA SER A 31 14.928 4.037 0.885 1.00 0.74 C ATOM 408 C SER A 31 14.386 2.657 1.276 1.00 0.66 C ATOM 409 O SER A 31 15.136 1.685 1.374 1.00 0.74 O ATOM 410 CB SER A 31 15.461 4.770 2.120 1.00 1.00 C ATOM 411 OG SER A 31 16.576 4.099 2.679 1.00 1.64 O ATOM 0 H SER A 31 13.781 5.774 0.634 1.00 0.63 H new ATOM 0 HA SER A 31 15.744 3.893 0.177 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.746 5.786 1.847 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.671 4.850 2.867 1.00 1.00 H new ATOM 0 HG SER A 31 16.894 4.592 3.464 1.00 1.64 H new ATOM 417 N THR A 32 13.072 2.588 1.486 1.00 0.59 N ATOM 418 CA THR A 32 12.389 1.361 1.805 1.00 0.62 C ATOM 419 C THR A 32 12.181 0.486 0.567 1.00 0.56 C ATOM 420 O THR A 32 12.621 -0.661 0.529 1.00 0.69 O ATOM 421 CB THR A 32 11.026 1.699 2.409 1.00 0.69 C ATOM 422 OG1 THR A 32 10.669 3.044 2.055 1.00 1.07 O ATOM 423 CG2 THR A 32 11.025 1.534 3.919 1.00 0.90 C ATOM 0 H THR A 32 12.456 3.399 1.436 1.00 0.59 H new ATOM 0 HA THR A 32 13.004 0.804 2.511 1.00 0.62 H new ATOM 0 HB THR A 32 10.290 1.004 2.005 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.761 3.055 1.688 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.039 1.783 4.312 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.266 0.502 4.172 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.769 2.199 4.358 1.00 0.90 H new ATOM 431 N CYS A 33 11.506 1.027 -0.449 1.00 0.43 N ATOM 432 CA CYS A 33 11.174 0.241 -1.629 1.00 0.53 C ATOM 433 C CYS A 33 12.422 -0.093 -2.459 1.00 0.58 C ATOM 434 O CYS A 33 12.391 -0.989 -3.301 1.00 0.70 O ATOM 435 CB CYS A 33 10.075 0.923 -2.471 1.00 0.63 C ATOM 436 SG CYS A 33 10.493 2.516 -3.230 1.00 0.62 S ATOM 0 H CYS A 33 11.184 1.994 -0.475 1.00 0.43 H new ATOM 0 HA CYS A 33 10.765 -0.709 -1.286 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.780 0.236 -3.264 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.202 1.069 -1.835 1.00 0.63 H new ATOM 0 HG CYS A 33 9.863 3.470 -2.611 1.00 0.62 H new ATOM 441 N LEU A 34 13.529 0.602 -2.184 1.00 0.55 N ATOM 442 CA LEU A 34 14.811 0.310 -2.834 1.00 0.69 C ATOM 443 C LEU A 34 15.444 -0.961 -2.277 1.00 0.81 C ATOM 444 O LEU A 34 16.401 -1.486 -2.847 1.00 0.97 O ATOM 445 CB LEU A 34 15.792 1.478 -2.670 1.00 0.69 C ATOM 446 CG LEU A 34 15.781 2.526 -3.791 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.378 3.021 -4.071 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.688 3.693 -3.431 1.00 1.14 C ATOM 0 H LEU A 34 13.564 1.371 -1.515 1.00 0.55 H new ATOM 0 HA LEU A 34 14.602 0.163 -3.894 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.574 1.980 -1.727 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.800 1.072 -2.589 1.00 0.69 H new ATOM 0 HG LEU A 34 16.156 2.050 -4.697 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.406 3.762 -4.870 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.751 2.183 -4.375 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.966 3.475 -3.170 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.671 4.429 -4.235 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.337 4.155 -2.508 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.707 3.332 -3.291 1.00 1.14 H new ATOM 460 N LEU A 35 14.908 -1.455 -1.168 1.00 0.82 N ATOM 461 CA LEU A 35 15.435 -2.657 -0.537 1.00 1.01 C ATOM 462 C LEU A 35 14.991 -3.896 -1.299 1.00 1.17 C ATOM 463 O LEU A 35 15.695 -4.904 -1.296 1.00 1.41 O ATOM 464 CB LEU A 35 14.972 -2.746 0.921 1.00 1.08 C ATOM 465 CG LEU A 35 15.426 -1.596 1.824 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.843 -1.755 3.220 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.945 -1.530 1.886 1.00 1.20 C ATOM 0 H LEU A 35 14.109 -1.042 -0.688 1.00 0.82 H new ATOM 0 HA LEU A 35 16.523 -2.603 -0.557 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.883 -2.790 0.937 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.335 -3.683 1.344 1.00 1.08 H new ATOM 0 HG LEU A 35 15.060 -0.661 1.400 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.175 -0.929 3.849 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.755 -1.752 3.162 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.181 -2.698 3.650 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.247 -0.706 2.533 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.334 -2.467 2.286 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.343 -1.370 0.884 1.00 1.20 H new ATOM 479 N GLN A 36 13.832 -3.810 -1.956 1.00 1.26 N ATOM 480 CA GLN A 36 13.314 -4.906 -2.781 1.00 1.49 C ATOM 481 C GLN A 36 13.346 -6.236 -2.032 1.00 1.78 C ATOM 482 O GLN A 36 14.101 -7.147 -2.383 1.00 2.13 O ATOM 483 CB GLN A 36 14.107 -5.020 -4.088 1.00 1.87 C ATOM 484 CG GLN A 36 13.821 -3.910 -5.091 1.00 2.28 C ATOM 485 CD GLN A 36 12.380 -3.909 -5.569 1.00 2.96 C ATOM 486 OE1 GLN A 36 12.030 -4.614 -6.517 1.00 3.43 O ATOM 487 NE2 GLN A 36 11.544 -3.096 -4.943 1.00 3.64 N ATOM 0 H GLN A 36 13.230 -2.987 -1.933 1.00 1.26 H new ATOM 0 HA GLN A 36 12.275 -4.675 -3.015 1.00 1.49 H new ATOM 0 HB2 GLN A 36 15.172 -5.018 -3.855 1.00 1.87 H new ATOM 0 HB3 GLN A 36 13.884 -5.980 -4.553 1.00 1.87 H new ATOM 0 HG2 GLN A 36 14.049 -2.946 -4.635 1.00 2.28 H new ATOM 0 HG3 GLN A 36 14.484 -4.022 -5.949 1.00 2.28 H new ATOM 0 HE21 GLN A 36 11.873 -2.529 -4.162 1.00 3.64 H new ATOM 0 HE22 GLN A 36 10.570 -3.037 -5.242 1.00 3.64 H new ATOM 496 N LEU A 37 12.541 -6.335 -0.987 1.00 2.08 N ATOM 497 CA LEU A 37 12.456 -7.557 -0.207 1.00 2.72 C ATOM 498 C LEU A 37 11.507 -8.546 -0.878 1.00 2.85 C ATOM 499 O LEU A 37 10.341 -8.229 -1.113 1.00 2.81 O ATOM 500 CB LEU A 37 11.986 -7.250 1.217 1.00 3.31 C ATOM 501 CG LEU A 37 12.881 -6.287 2.004 1.00 3.43 C ATOM 502 CD1 LEU A 37 12.299 -6.020 3.381 1.00 4.23 C ATOM 503 CD2 LEU A 37 14.292 -6.841 2.126 1.00 3.65 C ATOM 0 H LEU A 37 11.936 -5.582 -0.659 1.00 2.08 H new ATOM 0 HA LEU A 37 13.448 -8.006 -0.154 1.00 2.72 H new ATOM 0 HB2 LEU A 37 10.981 -6.830 1.169 1.00 3.31 H new ATOM 0 HB3 LEU A 37 11.914 -8.187 1.769 1.00 3.31 H new ATOM 0 HG LEU A 37 12.927 -5.345 1.458 1.00 3.43 H new ATOM 0 HD11 LEU A 37 12.949 -5.334 3.924 1.00 4.23 H new ATOM 0 HD12 LEU A 37 11.309 -5.576 3.278 1.00 4.23 H new ATOM 0 HD13 LEU A 37 12.221 -6.958 3.931 1.00 4.23 H new ATOM 0 HD21 LEU A 37 14.910 -6.141 2.688 1.00 3.65 H new ATOM 0 HD22 LEU A 37 14.263 -7.799 2.646 1.00 3.65 H new ATOM 0 HD23 LEU A 37 14.715 -6.981 1.131 1.00 3.65 H new ATOM 515 N PRO A 38 11.994 -9.750 -1.209 1.00 3.26 N ATOM 516 CA PRO A 38 11.181 -10.784 -1.851 1.00 3.56 C ATOM 517 C PRO A 38 10.330 -11.560 -0.846 1.00 3.97 C ATOM 518 O PRO A 38 10.211 -12.784 -0.923 1.00 4.36 O ATOM 519 CB PRO A 38 12.232 -11.693 -2.482 1.00 4.10 C ATOM 520 CG PRO A 38 13.403 -11.597 -1.563 1.00 4.28 C ATOM 521 CD PRO A 38 13.386 -10.196 -1.003 1.00 3.69 C ATOM 0 HA PRO A 38 10.465 -10.371 -2.562 1.00 3.56 H new ATOM 0 HB2 PRO A 38 11.873 -12.719 -2.563 1.00 4.10 H new ATOM 0 HB3 PRO A 38 12.489 -11.365 -3.489 1.00 4.10 H new ATOM 0 HG2 PRO A 38 13.333 -12.336 -0.765 1.00 4.28 H new ATOM 0 HG3 PRO A 38 14.333 -11.792 -2.097 1.00 4.28 H new ATOM 0 HD2 PRO A 38 13.658 -10.184 0.053 1.00 3.69 H new ATOM 0 HD3 PRO A 38 14.094 -9.549 -1.522 1.00 3.69 H new ATOM 529 N HIS A 39 9.747 -10.842 0.101 1.00 4.25 N ATOM 530 CA HIS A 39 8.928 -11.456 1.139 1.00 4.85 C ATOM 531 C HIS A 39 7.696 -10.606 1.406 1.00 4.99 C ATOM 532 O HIS A 39 7.673 -9.417 1.095 1.00 5.36 O ATOM 533 CB HIS A 39 9.725 -11.644 2.437 1.00 5.69 C ATOM 534 CG HIS A 39 10.698 -12.785 2.396 1.00 6.13 C ATOM 535 ND1 HIS A 39 10.437 -14.017 2.958 1.00 6.52 N ATOM 536 CD2 HIS A 39 11.941 -12.876 1.863 1.00 6.61 C ATOM 537 CE1 HIS A 39 11.476 -14.810 2.774 1.00 7.15 C ATOM 538 NE2 HIS A 39 12.400 -14.144 2.112 1.00 7.22 N ATOM 0 H HIS A 39 9.825 -9.828 0.174 1.00 4.25 H new ATOM 0 HA HIS A 39 8.618 -12.439 0.785 1.00 4.85 H new ATOM 0 HB2 HIS A 39 10.268 -10.724 2.654 1.00 5.69 H new ATOM 0 HB3 HIS A 39 9.028 -11.804 3.259 1.00 5.69 H new ATOM 0 HD2 HIS A 39 12.472 -12.095 1.339 1.00 6.61 H new ATOM 0 HE1 HIS A 39 11.555 -15.833 3.110 1.00 7.15 H new ATOM 0 HE2 HIS A 39 13.309 -14.512 1.830 1.00 7.22 H new ATOM 547 N ASP A 40 6.679 -11.226 1.984 1.00 5.13 N ATOM 548 CA ASP A 40 5.417 -10.549 2.260 1.00 5.68 C ATOM 549 C ASP A 40 5.237 -10.331 3.758 1.00 6.06 C ATOM 550 O ASP A 40 4.117 -10.322 4.274 1.00 6.61 O ATOM 551 CB ASP A 40 4.242 -11.354 1.690 1.00 6.23 C ATOM 552 CG ASP A 40 4.152 -12.760 2.252 1.00 6.42 C ATOM 553 OD1 ASP A 40 5.030 -13.591 1.937 1.00 6.54 O ATOM 554 OD2 ASP A 40 3.206 -13.039 3.023 1.00 6.75 O ATOM 0 H ASP A 40 6.702 -12.204 2.274 1.00 5.13 H new ATOM 0 HA ASP A 40 5.439 -9.574 1.774 1.00 5.68 H new ATOM 0 HB2 ASP A 40 3.312 -10.826 1.900 1.00 6.23 H new ATOM 0 HB3 ASP A 40 4.340 -11.409 0.606 1.00 6.23 H new ATOM 559 N VAL A 41 6.352 -10.142 4.449 1.00 6.04 N ATOM 560 CA VAL A 41 6.337 -9.908 5.884 1.00 6.55 C ATOM 561 C VAL A 41 6.069 -8.436 6.175 1.00 6.60 C ATOM 562 O VAL A 41 6.917 -7.580 5.918 1.00 6.87 O ATOM 563 CB VAL A 41 7.675 -10.325 6.537 1.00 6.94 C ATOM 564 CG1 VAL A 41 7.637 -10.108 8.043 1.00 7.39 C ATOM 565 CG2 VAL A 41 7.999 -11.775 6.213 1.00 7.00 C ATOM 0 H VAL A 41 7.284 -10.146 4.035 1.00 6.04 H new ATOM 0 HA VAL A 41 5.540 -10.517 6.310 1.00 6.55 H new ATOM 0 HB VAL A 41 8.463 -9.695 6.125 1.00 6.94 H new ATOM 0 HG11 VAL A 41 8.590 -10.409 8.478 1.00 7.39 H new ATOM 0 HG12 VAL A 41 7.459 -9.054 8.254 1.00 7.39 H new ATOM 0 HG13 VAL A 41 6.835 -10.706 8.477 1.00 7.39 H new ATOM 0 HG21 VAL A 41 8.944 -12.050 6.681 1.00 7.00 H new ATOM 0 HG22 VAL A 41 7.205 -12.419 6.592 1.00 7.00 H new ATOM 0 HG23 VAL A 41 8.080 -11.897 5.133 1.00 7.00 H new ATOM 575 N ALA A 42 4.880 -8.144 6.684 1.00 6.62 N ATOM 576 CA ALA A 42 4.503 -6.776 7.009 1.00 6.88 C ATOM 577 C ALA A 42 4.386 -6.589 8.517 1.00 6.52 C ATOM 578 O ALA A 42 4.247 -5.468 9.008 1.00 6.83 O ATOM 579 CB ALA A 42 3.195 -6.409 6.321 1.00 7.54 C ATOM 0 H ALA A 42 4.159 -8.838 6.881 1.00 6.62 H new ATOM 0 HA ALA A 42 5.286 -6.110 6.645 1.00 6.88 H new ATOM 0 HB1 ALA A 42 2.926 -5.383 6.574 1.00 7.54 H new ATOM 0 HB2 ALA A 42 3.315 -6.497 5.241 1.00 7.54 H new ATOM 0 HB3 ALA A 42 2.406 -7.083 6.655 1.00 7.54 H new ATOM 585 N SER A 43 4.433 -7.693 9.249 1.00 6.17 N ATOM 586 CA SER A 43 4.388 -7.644 10.700 1.00 6.07 C ATOM 587 C SER A 43 5.779 -7.354 11.245 1.00 5.48 C ATOM 588 O SER A 43 6.716 -8.125 11.024 1.00 5.80 O ATOM 589 CB SER A 43 3.860 -8.965 11.258 1.00 6.54 C ATOM 590 OG SER A 43 2.584 -9.270 10.716 1.00 6.99 O ATOM 0 H SER A 43 4.502 -8.633 8.860 1.00 6.17 H new ATOM 0 HA SER A 43 3.713 -6.847 11.011 1.00 6.07 H new ATOM 0 HB2 SER A 43 4.560 -9.768 11.026 1.00 6.54 H new ATOM 0 HB3 SER A 43 3.793 -8.905 12.344 1.00 6.54 H new ATOM 0 HG SER A 43 2.266 -10.120 11.086 1.00 6.99 H new ATOM 596 N GLY A 44 5.919 -6.229 11.932 1.00 4.95 N ATOM 597 CA GLY A 44 7.217 -5.819 12.434 1.00 4.63 C ATOM 598 C GLY A 44 8.055 -5.152 11.361 1.00 4.12 C ATOM 599 O GLY A 44 8.552 -4.042 11.549 1.00 4.28 O ATOM 0 H GLY A 44 5.155 -5.590 12.152 1.00 4.95 H new ATOM 0 HA2 GLY A 44 7.082 -5.131 13.269 1.00 4.63 H new ATOM 0 HA3 GLY A 44 7.748 -6.689 12.820 1.00 4.63 H new ATOM 603 N LEU A 45 8.198 -5.827 10.227 1.00 3.88 N ATOM 604 CA LEU A 45 8.960 -5.296 9.107 1.00 3.52 C ATOM 605 C LEU A 45 8.073 -4.433 8.223 1.00 3.24 C ATOM 606 O LEU A 45 7.538 -4.894 7.214 1.00 3.47 O ATOM 607 CB LEU A 45 9.584 -6.421 8.267 1.00 3.58 C ATOM 608 CG LEU A 45 10.775 -7.160 8.893 1.00 3.92 C ATOM 609 CD1 LEU A 45 11.840 -6.180 9.362 1.00 4.07 C ATOM 610 CD2 LEU A 45 10.326 -8.054 10.037 1.00 4.43 C ATOM 0 H LEU A 45 7.793 -6.748 10.060 1.00 3.88 H new ATOM 0 HA LEU A 45 9.765 -4.687 9.519 1.00 3.52 H new ATOM 0 HB2 LEU A 45 8.807 -7.152 8.044 1.00 3.58 H new ATOM 0 HB3 LEU A 45 9.906 -5.998 7.315 1.00 3.58 H new ATOM 0 HG LEU A 45 11.213 -7.794 8.122 1.00 3.92 H new ATOM 0 HD11 LEU A 45 12.672 -6.730 9.801 1.00 4.07 H new ATOM 0 HD12 LEU A 45 12.198 -5.598 8.513 1.00 4.07 H new ATOM 0 HD13 LEU A 45 11.414 -5.509 10.108 1.00 4.07 H new ATOM 0 HD21 LEU A 45 11.191 -8.565 10.461 1.00 4.43 H new ATOM 0 HD22 LEU A 45 9.849 -7.448 10.807 1.00 4.43 H new ATOM 0 HD23 LEU A 45 9.615 -8.792 9.665 1.00 4.43 H new ATOM 622 N PHE A 46 7.926 -3.177 8.603 1.00 3.04 N ATOM 623 CA PHE A 46 7.151 -2.223 7.822 1.00 2.96 C ATOM 624 C PHE A 46 8.022 -1.620 6.727 1.00 2.53 C ATOM 625 O PHE A 46 7.974 -0.417 6.460 1.00 3.04 O ATOM 626 CB PHE A 46 6.591 -1.117 8.722 1.00 3.44 C ATOM 627 CG PHE A 46 5.652 -1.615 9.782 1.00 3.69 C ATOM 628 CD1 PHE A 46 4.312 -1.819 9.497 1.00 3.82 C ATOM 629 CD2 PHE A 46 6.110 -1.876 11.064 1.00 4.21 C ATOM 630 CE1 PHE A 46 3.446 -2.272 10.472 1.00 4.37 C ATOM 631 CE2 PHE A 46 5.248 -2.331 12.042 1.00 4.80 C ATOM 632 CZ PHE A 46 3.915 -2.530 11.745 1.00 4.83 C ATOM 0 H PHE A 46 8.335 -2.789 9.453 1.00 3.04 H new ATOM 0 HA PHE A 46 6.313 -2.748 7.362 1.00 2.96 H new ATOM 0 HB2 PHE A 46 7.420 -0.596 9.200 1.00 3.44 H new ATOM 0 HB3 PHE A 46 6.070 -0.387 8.103 1.00 3.44 H new ATOM 0 HD1 PHE A 46 3.941 -1.622 8.502 1.00 3.82 H new ATOM 0 HD2 PHE A 46 7.152 -1.722 11.300 1.00 4.21 H new ATOM 0 HE1 PHE A 46 2.402 -2.425 10.239 1.00 4.37 H new ATOM 0 HE2 PHE A 46 5.616 -2.531 13.037 1.00 4.80 H new ATOM 0 HZ PHE A 46 3.239 -2.887 12.508 1.00 4.83 H new ATOM 642 N CYS A 47 8.824 -2.465 6.100 1.00 1.86 N ATOM 643 CA CYS A 47 9.742 -2.030 5.066 1.00 1.61 C ATOM 644 C CYS A 47 9.061 -2.078 3.707 1.00 1.23 C ATOM 645 O CYS A 47 9.254 -3.016 2.931 1.00 1.50 O ATOM 646 CB CYS A 47 10.989 -2.913 5.066 1.00 1.96 C ATOM 647 SG CYS A 47 11.823 -3.004 6.667 1.00 2.93 S ATOM 0 H CYS A 47 8.856 -3.466 6.294 1.00 1.86 H new ATOM 0 HA CYS A 47 10.042 -1.002 5.270 1.00 1.61 H new ATOM 0 HB2 CYS A 47 10.709 -3.920 4.756 1.00 1.96 H new ATOM 0 HB3 CYS A 47 11.691 -2.534 4.323 1.00 1.96 H new ATOM 0 HG CYS A 47 12.865 -3.775 6.570 1.00 2.93 H new ATOM 653 N LYS A 48 8.258 -1.062 3.431 1.00 0.93 N ATOM 654 CA LYS A 48 7.527 -0.981 2.180 1.00 0.80 C ATOM 655 C LYS A 48 7.563 0.432 1.631 1.00 0.65 C ATOM 656 O LYS A 48 7.842 1.387 2.354 1.00 0.71 O ATOM 657 CB LYS A 48 6.067 -1.406 2.366 1.00 1.03 C ATOM 658 CG LYS A 48 5.862 -2.901 2.544 1.00 1.44 C ATOM 659 CD LYS A 48 4.383 -3.247 2.617 1.00 1.97 C ATOM 660 CE LYS A 48 4.156 -4.749 2.680 1.00 2.35 C ATOM 661 NZ LYS A 48 4.666 -5.444 1.467 1.00 2.76 N ATOM 0 H LYS A 48 8.097 -0.278 4.063 1.00 0.93 H new ATOM 0 HA LYS A 48 8.009 -1.659 1.476 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.660 -0.891 3.236 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.493 -1.074 1.501 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.323 -3.436 1.713 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.362 -3.234 3.454 1.00 1.44 H new ATOM 0 HD2 LYS A 48 3.943 -2.776 3.496 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.871 -2.838 1.746 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.650 -5.153 3.563 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.090 -4.950 2.791 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.261 -6.401 1.419 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.391 -4.909 0.619 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 5.703 -5.509 1.514 1.00 2.76 H new ATOM 675 N CYS A 49 7.302 0.538 0.337 1.00 0.54 N ATOM 676 CA CYS A 49 7.213 1.816 -0.347 1.00 0.48 C ATOM 677 C CYS A 49 6.227 2.737 0.370 1.00 0.49 C ATOM 678 O CYS A 49 5.021 2.500 0.348 1.00 0.51 O ATOM 679 CB CYS A 49 6.766 1.569 -1.791 1.00 0.45 C ATOM 680 SG CYS A 49 6.699 3.033 -2.851 1.00 0.57 S ATOM 0 H CYS A 49 7.145 -0.266 -0.271 1.00 0.54 H new ATOM 0 HA CYS A 49 8.188 2.304 -0.344 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.445 0.846 -2.244 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.777 1.110 -1.773 1.00 0.45 H new ATOM 0 HG CYS A 49 7.535 3.926 -2.411 1.00 0.57 H new ATOM 685 N GLU A 50 6.748 3.793 0.989 1.00 0.56 N ATOM 686 CA GLU A 50 5.928 4.728 1.757 1.00 0.66 C ATOM 687 C GLU A 50 4.927 5.460 0.869 1.00 0.61 C ATOM 688 O GLU A 50 3.990 6.090 1.355 1.00 0.71 O ATOM 689 CB GLU A 50 6.819 5.732 2.483 1.00 0.83 C ATOM 690 CG GLU A 50 7.809 5.079 3.432 1.00 0.95 C ATOM 691 CD GLU A 50 8.715 6.084 4.106 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.612 6.635 3.431 1.00 1.91 O ATOM 693 OE2 GLU A 50 8.532 6.333 5.316 1.00 1.80 O ATOM 0 H GLU A 50 7.741 4.024 0.974 1.00 0.56 H new ATOM 0 HA GLU A 50 5.362 4.151 2.489 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.366 6.321 1.747 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.192 6.425 3.043 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.264 4.519 4.192 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.416 4.360 2.881 1.00 0.95 H new ATOM 700 N ARG A 51 5.117 5.348 -0.434 1.00 0.56 N ATOM 701 CA ARG A 51 4.226 5.974 -1.393 1.00 0.61 C ATOM 702 C ARG A 51 3.051 5.071 -1.713 1.00 0.53 C ATOM 703 O ARG A 51 2.176 5.437 -2.493 1.00 0.65 O ATOM 704 CB ARG A 51 4.981 6.307 -2.671 1.00 0.74 C ATOM 705 CG ARG A 51 6.036 7.382 -2.474 1.00 0.90 C ATOM 706 CD ARG A 51 5.407 8.729 -2.146 1.00 1.18 C ATOM 707 NE ARG A 51 4.493 9.176 -3.195 1.00 1.63 N ATOM 708 CZ ARG A 51 3.556 10.106 -3.022 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.397 10.685 -1.839 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.775 10.458 -4.034 1.00 3.10 N ATOM 0 H ARG A 51 5.886 4.825 -0.854 1.00 0.56 H new ATOM 0 HA ARG A 51 3.844 6.893 -0.949 1.00 0.61 H new ATOM 0 HB2 ARG A 51 5.458 5.403 -3.051 1.00 0.74 H new ATOM 0 HB3 ARG A 51 4.272 6.637 -3.430 1.00 0.74 H new ATOM 0 HG2 ARG A 51 6.710 7.088 -1.669 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.639 7.471 -3.378 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.868 8.657 -1.202 1.00 1.18 H new ATOM 0 HD3 ARG A 51 6.192 9.472 -2.009 1.00 1.18 H new ATOM 0 HE ARG A 51 4.578 8.749 -4.117 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.994 10.418 -1.056 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.678 11.397 -1.712 1.00 2.32 H new ATOM 0 HH21 ARG A 51 2.892 10.016 -4.946 1.00 3.10 H new ATOM 0 HH22 ARG A 51 2.057 11.171 -3.901 1.00 3.10 H new ATOM 724 N ARG A 52 3.041 3.888 -1.121 1.00 0.44 N ATOM 725 CA ARG A 52 1.933 2.969 -1.299 1.00 0.47 C ATOM 726 C ARG A 52 1.056 2.991 -0.061 1.00 0.47 C ATOM 727 O ARG A 52 0.050 2.288 0.029 1.00 0.63 O ATOM 728 CB ARG A 52 2.434 1.558 -1.597 1.00 0.55 C ATOM 729 CG ARG A 52 3.285 1.471 -2.859 1.00 0.65 C ATOM 730 CD ARG A 52 2.497 1.777 -4.128 1.00 0.85 C ATOM 731 NE ARG A 52 2.335 3.219 -4.344 1.00 0.91 N ATOM 732 CZ ARG A 52 3.040 3.935 -5.222 1.00 1.41 C ATOM 733 NH1 ARG A 52 3.915 3.344 -6.025 1.00 1.79 N ATOM 734 NH2 ARG A 52 2.855 5.247 -5.303 1.00 1.74 N ATOM 0 H ARG A 52 3.786 3.544 -0.515 1.00 0.44 H new ATOM 0 HA ARG A 52 1.340 3.287 -2.156 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.018 1.201 -0.749 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.578 0.890 -1.698 1.00 0.55 H new ATOM 0 HG2 ARG A 52 4.119 2.169 -2.778 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.712 0.471 -2.935 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.007 1.338 -4.985 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.515 1.308 -4.066 1.00 0.85 H new ATOM 0 HE ARG A 52 1.636 3.708 -3.785 1.00 0.91 H new ATOM 0 HH11 ARG A 52 4.053 2.335 -5.974 1.00 1.79 H new ATOM 0 HH12 ARG A 52 4.450 3.899 -6.693 1.00 1.79 H new ATOM 0 HH21 ARG A 52 2.176 5.705 -4.695 1.00 1.74 H new ATOM 0 HH22 ARG A 52 3.392 5.797 -5.973 1.00 1.74 H new ATOM 748 N ARG A 53 1.454 3.826 0.890 1.00 0.47 N ATOM 749 CA ARG A 53 0.628 4.120 2.041 1.00 0.53 C ATOM 750 C ARG A 53 -0.410 5.147 1.631 1.00 0.44 C ATOM 751 O ARG A 53 -0.063 6.188 1.072 1.00 0.45 O ATOM 752 CB ARG A 53 1.470 4.667 3.196 1.00 0.68 C ATOM 753 CG ARG A 53 2.588 3.737 3.645 1.00 1.16 C ATOM 754 CD ARG A 53 3.275 4.272 4.890 1.00 1.17 C ATOM 755 NE ARG A 53 2.350 4.351 6.018 1.00 1.68 N ATOM 756 CZ ARG A 53 2.458 5.218 7.026 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.459 6.092 7.063 1.00 1.82 N ATOM 758 NH2 ARG A 53 1.556 5.213 7.999 1.00 2.90 N ATOM 0 H ARG A 53 2.351 4.312 0.881 1.00 0.47 H new ATOM 0 HA ARG A 53 0.147 3.204 2.384 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.904 5.621 2.895 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.816 4.868 4.045 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.182 2.746 3.847 1.00 1.16 H new ATOM 0 HG3 ARG A 53 3.317 3.625 2.843 1.00 1.16 H new ATOM 0 HD2 ARG A 53 4.114 3.626 5.150 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.685 5.261 4.684 1.00 1.17 H new ATOM 0 HE ARG A 53 1.567 3.698 6.036 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.154 6.104 6.316 1.00 1.82 H new ATOM 0 HH12 ARG A 53 3.532 6.751 7.838 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.783 4.548 7.975 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.635 5.874 8.771 1.00 2.90 H new ATOM 772 N CYS A 54 -1.669 4.825 1.890 1.00 0.46 N ATOM 773 CA CYS A 54 -2.806 5.638 1.471 1.00 0.46 C ATOM 774 C CYS A 54 -2.576 7.128 1.738 1.00 0.52 C ATOM 775 O CYS A 54 -2.448 7.555 2.885 1.00 0.69 O ATOM 776 CB CYS A 54 -4.057 5.150 2.199 1.00 0.59 C ATOM 777 SG CYS A 54 -5.598 5.908 1.646 1.00 0.64 S ATOM 0 H CYS A 54 -1.935 3.984 2.402 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.933 5.527 0.394 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.135 4.070 2.075 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -3.937 5.340 3.266 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.545 5.017 1.648 1.00 0.64 H new ATOM 782 N LEU A 55 -2.526 7.905 0.658 1.00 0.51 N ATOM 783 CA LEU A 55 -2.292 9.346 0.744 1.00 0.64 C ATOM 784 C LEU A 55 -3.542 10.064 1.229 1.00 0.78 C ATOM 785 O LEU A 55 -3.474 11.163 1.771 1.00 0.97 O ATOM 786 CB LEU A 55 -1.884 9.916 -0.626 1.00 0.72 C ATOM 787 CG LEU A 55 -0.469 9.579 -1.119 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.576 10.011 -0.104 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.329 8.105 -1.428 1.00 1.07 C ATOM 0 H LEU A 55 -2.645 7.558 -0.294 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.482 9.507 1.456 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.597 9.559 -1.369 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.981 11.001 -0.586 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.303 10.133 -2.043 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.570 9.762 -0.476 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.507 11.087 0.053 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.402 9.494 0.840 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.684 7.900 -1.774 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.529 7.524 -0.528 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.041 7.827 -2.205 1.00 1.07 H new ATOM 801 N ARG A 56 -4.683 9.430 1.028 1.00 0.86 N ATOM 802 CA ARG A 56 -5.958 10.004 1.390 1.00 1.10 C ATOM 803 C ARG A 56 -6.743 9.008 2.219 1.00 1.27 C ATOM 804 O ARG A 56 -7.737 8.446 1.758 1.00 1.87 O ATOM 805 CB ARG A 56 -6.745 10.369 0.136 1.00 1.24 C ATOM 806 CG ARG A 56 -6.024 11.350 -0.774 1.00 1.28 C ATOM 807 CD ARG A 56 -5.954 12.736 -0.158 1.00 1.54 C ATOM 808 NE ARG A 56 -7.281 13.301 0.072 1.00 1.89 N ATOM 809 CZ ARG A 56 -7.498 14.508 0.588 1.00 2.58 C ATOM 810 NH1 ARG A 56 -6.473 15.287 0.919 1.00 2.98 N ATOM 811 NH2 ARG A 56 -8.741 14.933 0.765 1.00 3.38 N ATOM 0 H ARG A 56 -4.748 8.502 0.609 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.790 10.909 1.974 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.961 9.459 -0.424 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.703 10.797 0.431 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.015 10.988 -0.973 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.539 11.403 -1.733 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -5.413 12.686 0.787 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -5.388 13.396 -0.815 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.092 12.735 -0.179 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -5.517 14.960 0.778 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -6.642 16.212 1.314 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -9.526 14.335 0.506 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -8.912 15.858 1.160 1.00 3.38 H new ATOM 825 N ILE A 57 -6.245 8.743 3.415 1.00 1.08 N ATOM 826 CA ILE A 57 -6.944 7.892 4.365 1.00 1.25 C ATOM 827 C ILE A 57 -8.280 8.522 4.736 1.00 1.56 C ATOM 828 O ILE A 57 -8.356 9.382 5.616 1.00 1.90 O ATOM 829 CB ILE A 57 -6.114 7.655 5.646 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.750 7.053 5.293 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.864 6.738 6.606 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.836 6.863 6.485 1.00 2.03 C ATOM 0 H ILE A 57 -5.354 9.107 3.753 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.105 6.926 3.886 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.955 8.615 6.137 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.904 6.089 4.808 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.255 7.699 4.568 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.265 6.582 7.503 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.814 7.197 6.880 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.050 5.779 6.122 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.891 6.433 6.154 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.650 7.827 6.958 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.308 6.192 7.202 1.00 2.03 H new ATOM 844 N VAL A 58 -9.320 8.114 4.034 1.00 1.83 N ATOM 845 CA VAL A 58 -10.644 8.647 4.261 1.00 2.29 C ATOM 846 C VAL A 58 -11.616 7.539 4.647 1.00 2.61 C ATOM 847 O VAL A 58 -11.927 6.649 3.852 1.00 3.10 O ATOM 848 CB VAL A 58 -11.164 9.422 3.021 1.00 2.90 C ATOM 849 CG1 VAL A 58 -11.039 8.595 1.748 1.00 3.34 C ATOM 850 CG2 VAL A 58 -12.604 9.870 3.230 1.00 3.59 C ATOM 0 H VAL A 58 -9.269 7.410 3.297 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.577 9.351 5.090 1.00 2.29 H new ATOM 0 HB VAL A 58 -10.539 10.307 2.902 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -11.413 9.171 0.902 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -9.992 8.341 1.580 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -11.622 7.680 1.850 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -12.948 10.411 2.349 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -13.237 8.997 3.390 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -12.659 10.523 4.101 1.00 3.59 H new ATOM 860 N GLU A 59 -12.064 7.585 5.889 1.00 2.90 N ATOM 861 CA GLU A 59 -13.067 6.661 6.376 1.00 3.62 C ATOM 862 C GLU A 59 -14.071 7.420 7.226 1.00 3.99 C ATOM 863 O GLU A 59 -13.726 7.943 8.286 1.00 4.50 O ATOM 864 CB GLU A 59 -12.434 5.529 7.189 1.00 4.22 C ATOM 865 CG GLU A 59 -13.444 4.496 7.664 1.00 5.05 C ATOM 866 CD GLU A 59 -12.824 3.412 8.516 1.00 5.92 C ATOM 867 OE1 GLU A 59 -12.614 3.643 9.723 1.00 6.32 O ATOM 868 OE2 GLU A 59 -12.522 2.326 7.976 1.00 6.43 O ATOM 0 H GLU A 59 -11.744 8.260 6.583 1.00 2.90 H new ATOM 0 HA GLU A 59 -13.571 6.210 5.521 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -11.676 5.034 6.582 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -11.923 5.953 8.054 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -14.226 4.996 8.235 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -13.924 4.040 6.798 1.00 5.05 H new ATOM 875 N ARG A 60 -15.300 7.497 6.755 1.00 4.20 N ATOM 876 CA ARG A 60 -16.335 8.225 7.464 1.00 4.93 C ATOM 877 C ARG A 60 -17.387 7.276 8.009 1.00 5.45 C ATOM 878 O ARG A 60 -17.946 6.455 7.280 1.00 5.73 O ATOM 879 CB ARG A 60 -16.963 9.282 6.565 1.00 5.41 C ATOM 880 CG ARG A 60 -17.449 8.762 5.229 1.00 5.87 C ATOM 881 CD ARG A 60 -17.896 9.908 4.350 1.00 6.36 C ATOM 882 NE ARG A 60 -16.786 10.802 4.020 1.00 6.75 N ATOM 883 CZ ARG A 60 -16.825 11.714 3.053 1.00 7.45 C ATOM 884 NH1 ARG A 60 -17.908 11.847 2.300 1.00 7.84 N ATOM 885 NH2 ARG A 60 -15.774 12.493 2.838 1.00 8.03 N ATOM 0 H ARG A 60 -15.607 7.064 5.884 1.00 4.20 H new ATOM 0 HA ARG A 60 -15.874 8.734 8.311 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -17.803 9.736 7.091 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -16.233 10.072 6.389 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -16.652 8.206 4.736 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -18.275 8.067 5.380 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -18.331 9.514 3.432 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -18.679 10.472 4.857 1.00 6.36 H new ATOM 0 HE ARG A 60 -15.928 10.721 4.566 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -18.718 11.248 2.461 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -17.932 12.548 1.560 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -14.938 12.392 3.414 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -15.801 13.193 2.097 1.00 8.03 H new ATOM 899 N SER A 61 -17.628 7.373 9.302 1.00 5.94 N ATOM 900 CA SER A 61 -18.598 6.529 9.971 1.00 6.75 C ATOM 901 C SER A 61 -19.305 7.330 11.058 1.00 7.47 C ATOM 902 O SER A 61 -20.528 7.551 10.940 1.00 7.86 O ATOM 903 CB SER A 61 -17.901 5.304 10.568 1.00 7.03 C ATOM 904 OG SER A 61 -17.135 4.626 9.579 1.00 7.20 O ATOM 905 OXT SER A 61 -18.625 7.778 12.003 1.00 7.87 O ATOM 0 H SER A 61 -17.158 8.037 9.917 1.00 5.94 H new ATOM 0 HA SER A 61 -19.340 6.184 9.251 1.00 6.75 H new ATOM 0 HB2 SER A 61 -17.253 5.613 11.388 1.00 7.03 H new ATOM 0 HB3 SER A 61 -18.644 4.626 10.987 1.00 7.03 H new ATOM 0 HG SER A 61 -16.697 3.847 9.982 1.00 7.20 H new TER 911 SER A 61