USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 271 hydrogens (4 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 NoAdj-H: A 18 SEP H2 : A 18 SEP N : A 17 SER C :(H bumps) USER MOD NoAdj-H: A 18 SEP H : A 18 SEP N : A 17 SER C :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 SER OG : rot 37:sc= 0.569 USER MOD Single : A 1 GLU N :NH3+ 166:sc= -1.22 (180deg=-1.42!) USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= -0.097 (180deg=-0.429) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.0217 (180deg=-0.31) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 19:sc= 1.57 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -49:sc= 0.876 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 31 GLN :FLIP amide:sc= -1.16 F(o=-3!,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 17.271 -1.534 -9.100 1.00 15.12 N ATOM 2 CA GLU A 1 16.971 -1.448 -7.647 1.00 14.81 C ATOM 3 C GLU A 1 18.242 -1.199 -6.845 1.00 14.09 C ATOM 4 O GLU A 1 18.202 -1.067 -5.621 1.00 14.04 O ATOM 5 CB GLU A 1 16.296 -2.736 -7.164 1.00 15.49 C ATOM 6 CG GLU A 1 17.175 -3.974 -7.271 1.00 16.22 C ATOM 7 CD GLU A 1 17.399 -4.412 -8.706 1.00 16.63 C ATOM 8 OE1 GLU A 1 16.469 -5.001 -9.297 1.00 16.69 O ATOM 9 OE2 GLU A 1 18.504 -4.173 -9.235 1.00 17.01 O ATOM 0 H1 GLU A 1 16.452 -1.933 -9.601 1.00 15.12 H new ATOM 0 H2 GLU A 1 17.473 -0.583 -9.470 1.00 15.12 H new ATOM 0 H3 GLU A 1 18.099 -2.146 -9.248 1.00 15.12 H new ATOM 0 HA GLU A 1 16.292 -0.610 -7.492 1.00 14.81 H new ATOM 0 HB2 GLU A 1 15.993 -2.607 -6.125 1.00 15.49 H new ATOM 0 HB3 GLU A 1 15.387 -2.897 -7.744 1.00 15.49 H new ATOM 0 HG2 GLU A 1 18.138 -3.772 -6.803 1.00 16.22 H new ATOM 0 HG3 GLU A 1 16.715 -4.790 -6.714 1.00 16.22 H new ATOM 18 N LYS A 2 19.372 -1.136 -7.542 1.00 13.72 N ATOM 19 CA LYS A 2 20.658 -0.901 -6.896 1.00 13.19 C ATOM 20 C LYS A 2 20.911 0.589 -6.716 1.00 12.05 C ATOM 21 O LYS A 2 20.969 1.343 -7.689 1.00 11.96 O ATOM 22 CB LYS A 2 21.785 -1.530 -7.715 1.00 13.87 C ATOM 23 CG LYS A 2 21.668 -3.040 -7.840 1.00 14.32 C ATOM 24 CD LYS A 2 22.874 -3.637 -8.546 1.00 15.08 C ATOM 25 CE LYS A 2 22.766 -5.151 -8.641 1.00 15.61 C ATOM 26 NZ LYS A 2 22.594 -5.781 -7.300 1.00 16.09 N ATOM 0 H LYS A 2 19.423 -1.245 -8.555 1.00 13.72 H new ATOM 0 HA LYS A 2 20.633 -1.366 -5.911 1.00 13.19 H new ATOM 0 HB2 LYS A 2 21.790 -1.089 -8.712 1.00 13.87 H new ATOM 0 HB3 LYS A 2 22.741 -1.284 -7.253 1.00 13.87 H new ATOM 0 HG2 LYS A 2 21.571 -3.481 -6.848 1.00 14.32 H new ATOM 0 HG3 LYS A 2 20.762 -3.291 -8.391 1.00 14.32 H new ATOM 0 HD2 LYS A 2 22.959 -3.213 -9.547 1.00 15.08 H new ATOM 0 HD3 LYS A 2 23.783 -3.368 -8.008 1.00 15.08 H new ATOM 0 HE2 LYS A 2 21.922 -5.416 -9.278 1.00 15.61 H new ATOM 0 HE3 LYS A 2 23.662 -5.550 -9.117 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 22.777 -6.802 -7.370 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 23.263 -5.354 -6.628 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 21.621 -5.626 -6.966 1.00 16.09 H new ATOM 40 N LEU A 3 21.060 1.008 -5.464 1.00 11.32 N ATOM 41 CA LEU A 3 21.303 2.408 -5.146 1.00 10.29 C ATOM 42 C LEU A 3 21.731 2.557 -3.696 1.00 9.21 C ATOM 43 O LEU A 3 21.658 3.637 -3.111 1.00 9.00 O ATOM 44 CB LEU A 3 20.044 3.228 -5.413 1.00 10.27 C ATOM 45 CG LEU A 3 20.252 4.741 -5.480 1.00 10.39 C ATOM 46 CD1 LEU A 3 20.884 5.136 -6.805 1.00 10.65 C ATOM 47 CD2 LEU A 3 18.929 5.459 -5.279 1.00 10.84 C ATOM 0 H LEU A 3 21.016 0.394 -4.651 1.00 11.32 H new ATOM 0 HA LEU A 3 22.108 2.777 -5.782 1.00 10.29 H new ATOM 0 HB2 LEU A 3 19.607 2.896 -6.355 1.00 10.27 H new ATOM 0 HB3 LEU A 3 19.317 3.012 -4.630 1.00 10.27 H new ATOM 0 HG LEU A 3 20.932 5.036 -4.681 1.00 10.39 H new ATOM 0 HD11 LEU A 3 21.024 6.217 -6.834 1.00 10.65 H new ATOM 0 HD12 LEU A 3 21.850 4.642 -6.909 1.00 10.65 H new ATOM 0 HD13 LEU A 3 20.232 4.833 -7.624 1.00 10.65 H new ATOM 0 HD21 LEU A 3 19.088 6.536 -5.329 1.00 10.84 H new ATOM 0 HD22 LEU A 3 18.230 5.159 -6.060 1.00 10.84 H new ATOM 0 HD23 LEU A 3 18.518 5.198 -4.304 1.00 10.84 H new ATOM 59 N LYS A 4 22.193 1.452 -3.142 1.00 8.75 N ATOM 60 CA LYS A 4 22.647 1.396 -1.755 1.00 7.88 C ATOM 61 C LYS A 4 21.645 2.062 -0.814 1.00 6.56 C ATOM 62 O LYS A 4 21.718 3.265 -0.564 1.00 6.12 O ATOM 63 CB LYS A 4 24.017 2.062 -1.622 1.00 8.37 C ATOM 64 CG LYS A 4 25.078 1.445 -2.520 1.00 9.77 C ATOM 65 CD LYS A 4 25.479 0.060 -2.038 1.00 10.39 C ATOM 66 CE LYS A 4 26.464 -0.598 -2.991 1.00 11.36 C ATOM 67 NZ LYS A 4 25.871 -0.811 -4.342 1.00 12.01 N ATOM 0 H LYS A 4 22.266 0.563 -3.637 1.00 8.75 H new ATOM 0 HA LYS A 4 22.729 0.347 -1.471 1.00 7.88 H new ATOM 0 HB2 LYS A 4 23.922 3.122 -1.859 1.00 8.37 H new ATOM 0 HB3 LYS A 4 24.346 1.996 -0.585 1.00 8.37 H new ATOM 0 HG2 LYS A 4 24.700 1.381 -3.540 1.00 9.77 H new ATOM 0 HG3 LYS A 4 25.956 2.091 -2.545 1.00 9.77 H new ATOM 0 HD2 LYS A 4 25.925 0.134 -1.046 1.00 10.39 H new ATOM 0 HD3 LYS A 4 24.591 -0.565 -1.943 1.00 10.39 H new ATOM 0 HE2 LYS A 4 27.355 0.024 -3.079 1.00 11.36 H new ATOM 0 HE3 LYS A 4 26.783 -1.555 -2.579 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 26.462 -1.477 -4.880 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 24.912 -1.202 -4.243 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 25.824 0.097 -4.848 1.00 12.01 H new ATOM 81 N GLN A 5 20.709 1.272 -0.298 1.00 6.18 N ATOM 82 CA GLN A 5 19.693 1.785 0.612 1.00 5.10 C ATOM 83 C GLN A 5 20.143 1.653 2.064 1.00 4.85 C ATOM 84 O GLN A 5 21.235 1.158 2.343 1.00 5.41 O ATOM 85 CB GLN A 5 18.371 1.042 0.409 1.00 5.37 C ATOM 86 CG GLN A 5 17.853 1.102 -1.020 1.00 6.31 C ATOM 87 CD GLN A 5 16.516 0.407 -1.186 1.00 6.77 C ATOM 88 OE1 GLN A 5 15.460 1.026 -1.044 1.00 6.74 O ATOM 89 NE2 GLN A 5 16.553 -0.886 -1.491 1.00 7.51 N ATOM 0 H GLN A 5 20.634 0.274 -0.495 1.00 6.18 H new ATOM 0 HA GLN A 5 19.547 2.842 0.390 1.00 5.10 H new ATOM 0 HB2 GLN A 5 18.502 -0.001 0.696 1.00 5.37 H new ATOM 0 HB3 GLN A 5 17.620 1.464 1.077 1.00 5.37 H new ATOM 0 HG2 GLN A 5 17.757 2.144 -1.324 1.00 6.31 H new ATOM 0 HG3 GLN A 5 18.583 0.642 -1.686 1.00 6.31 H new ATOM 0 HE21 GLN A 5 17.450 -1.359 -1.599 1.00 7.51 H new ATOM 0 HE22 GLN A 5 15.684 -1.405 -1.617 1.00 7.51 H new ATOM 98 N ASP A 6 19.289 2.102 2.981 1.00 4.37 N ATOM 99 CA ASP A 6 19.586 2.040 4.408 1.00 4.44 C ATOM 100 C ASP A 6 20.893 2.758 4.726 1.00 3.95 C ATOM 101 O ASP A 6 21.951 2.136 4.815 1.00 4.03 O ATOM 102 CB ASP A 6 19.660 0.586 4.877 1.00 5.16 C ATOM 103 CG ASP A 6 18.379 -0.176 4.600 1.00 6.02 C ATOM 104 OD1 ASP A 6 18.260 -0.760 3.504 1.00 6.42 O ATOM 105 OD2 ASP A 6 17.496 -0.189 5.484 1.00 6.55 O ATOM 0 H ASP A 6 18.383 2.514 2.759 1.00 4.37 H new ATOM 0 HA ASP A 6 18.779 2.543 4.940 1.00 4.44 H new ATOM 0 HB2 ASP A 6 20.491 0.088 4.378 1.00 5.16 H new ATOM 0 HB3 ASP A 6 19.870 0.562 5.946 1.00 5.16 H new ATOM 110 N ILE A 7 20.811 4.076 4.889 1.00 4.03 N ATOM 111 CA ILE A 7 21.984 4.880 5.199 1.00 4.18 C ATOM 112 C ILE A 7 21.733 5.764 6.415 1.00 4.03 C ATOM 113 O ILE A 7 22.513 5.767 7.369 1.00 4.59 O ATOM 114 CB ILE A 7 22.392 5.770 4.007 1.00 5.06 C ATOM 115 CG1 ILE A 7 22.641 4.918 2.756 1.00 5.77 C ATOM 116 CG2 ILE A 7 23.630 6.590 4.350 1.00 5.52 C ATOM 117 CD1 ILE A 7 23.771 3.921 2.908 1.00 6.57 C ATOM 0 H ILE A 7 19.944 4.607 4.811 1.00 4.03 H new ATOM 0 HA ILE A 7 22.796 4.185 5.415 1.00 4.18 H new ATOM 0 HB ILE A 7 21.572 6.456 3.797 1.00 5.06 H new ATOM 0 HG12 ILE A 7 21.726 4.380 2.506 1.00 5.77 H new ATOM 0 HG13 ILE A 7 22.862 5.578 1.917 1.00 5.77 H new ATOM 0 HG21 ILE A 7 23.903 7.211 3.497 1.00 5.52 H new ATOM 0 HG22 ILE A 7 23.418 7.226 5.210 1.00 5.52 H new ATOM 0 HG23 ILE A 7 24.456 5.920 4.589 1.00 5.52 H new ATOM 0 HD11 ILE A 7 23.885 3.357 1.982 1.00 6.57 H new ATOM 0 HD12 ILE A 7 24.698 4.452 3.126 1.00 6.57 H new ATOM 0 HD13 ILE A 7 23.544 3.236 3.725 1.00 6.57 H new ATOM 129 N LEU A 8 20.637 6.512 6.371 1.00 3.78 N ATOM 130 CA LEU A 8 20.274 7.407 7.459 1.00 4.24 C ATOM 131 C LEU A 8 18.758 7.478 7.621 1.00 4.15 C ATOM 132 O LEU A 8 18.253 8.071 8.572 1.00 4.91 O ATOM 133 CB LEU A 8 20.833 8.806 7.198 1.00 5.10 C ATOM 134 CG LEU A 8 21.114 9.631 8.454 1.00 6.03 C ATOM 135 CD1 LEU A 8 22.211 8.978 9.277 1.00 6.66 C ATOM 136 CD2 LEU A 8 21.497 11.054 8.080 1.00 6.63 C ATOM 0 H LEU A 8 19.982 6.515 5.589 1.00 3.78 H new ATOM 0 HA LEU A 8 20.703 7.014 8.381 1.00 4.24 H new ATOM 0 HB2 LEU A 8 21.758 8.712 6.628 1.00 5.10 H new ATOM 0 HB3 LEU A 8 20.127 9.353 6.572 1.00 5.10 H new ATOM 0 HG LEU A 8 20.207 9.670 9.057 1.00 6.03 H new ATOM 0 HD11 LEU A 8 22.402 9.575 10.169 1.00 6.66 H new ATOM 0 HD12 LEU A 8 21.898 7.976 9.571 1.00 6.66 H new ATOM 0 HD13 LEU A 8 23.122 8.913 8.682 1.00 6.66 H new ATOM 0 HD21 LEU A 8 21.694 11.628 8.986 1.00 6.63 H new ATOM 0 HD22 LEU A 8 22.392 11.038 7.459 1.00 6.63 H new ATOM 0 HD23 LEU A 8 20.680 11.517 7.527 1.00 6.63 H new ATOM 148 N ASN A 9 18.042 6.868 6.682 1.00 3.64 N ATOM 149 CA ASN A 9 16.584 6.864 6.716 1.00 4.09 C ATOM 150 C ASN A 9 16.059 5.661 7.493 1.00 3.65 C ATOM 151 O ASN A 9 14.905 5.649 7.927 1.00 4.39 O ATOM 152 CB ASN A 9 16.023 6.854 5.292 1.00 4.82 C ATOM 153 CG ASN A 9 16.447 8.072 4.496 1.00 5.28 C ATOM 154 OD1 ASN A 9 15.782 9.108 4.524 1.00 5.88 O ATOM 155 ND2 ASN A 9 17.556 7.953 3.777 1.00 5.40 N ATOM 0 H ASN A 9 18.447 6.371 5.889 1.00 3.64 H new ATOM 0 HA ASN A 9 16.254 7.770 7.224 1.00 4.09 H new ATOM 0 HB2 ASN A 9 16.358 5.953 4.779 1.00 4.82 H new ATOM 0 HB3 ASN A 9 14.935 6.811 5.333 1.00 4.82 H new ATOM 0 HD21 ASN A 9 17.888 8.739 3.218 1.00 5.40 H new ATOM 0 HD22 ASN A 9 18.076 7.076 3.783 1.00 5.40 H new ATOM 162 N LEU A 10 16.913 4.655 7.665 1.00 2.89 N ATOM 163 CA LEU A 10 16.540 3.444 8.390 1.00 3.16 C ATOM 164 C LEU A 10 15.341 2.770 7.733 1.00 3.00 C ATOM 165 O LEU A 10 14.192 3.072 8.058 1.00 3.34 O ATOM 166 CB LEU A 10 16.220 3.771 9.851 1.00 4.00 C ATOM 167 CG LEU A 10 15.900 2.561 10.732 1.00 4.95 C ATOM 168 CD1 LEU A 10 17.149 1.722 10.966 1.00 5.53 C ATOM 169 CD2 LEU A 10 15.302 3.007 12.059 1.00 5.82 C ATOM 0 H LEU A 10 17.870 4.655 7.311 1.00 2.89 H new ATOM 0 HA LEU A 10 17.386 2.757 8.360 1.00 3.16 H new ATOM 0 HB2 LEU A 10 17.069 4.301 10.283 1.00 4.00 H new ATOM 0 HB3 LEU A 10 15.371 4.454 9.877 1.00 4.00 H new ATOM 0 HG LEU A 10 15.165 1.946 10.213 1.00 4.95 H new ATOM 0 HD11 LEU A 10 16.900 0.867 11.594 1.00 5.53 H new ATOM 0 HD12 LEU A 10 17.535 1.369 10.010 1.00 5.53 H new ATOM 0 HD13 LEU A 10 17.907 2.328 11.462 1.00 5.53 H new ATOM 0 HD21 LEU A 10 15.081 2.132 12.671 1.00 5.82 H new ATOM 0 HD22 LEU A 10 16.013 3.646 12.582 1.00 5.82 H new ATOM 0 HD23 LEU A 10 14.382 3.562 11.875 1.00 5.82 H new ATOM 181 N ARG A 11 15.624 1.863 6.800 1.00 3.22 N ATOM 182 CA ARG A 11 14.581 1.135 6.081 1.00 3.83 C ATOM 183 C ARG A 11 13.747 2.073 5.211 1.00 3.89 C ATOM 184 O ARG A 11 13.557 3.242 5.546 1.00 4.53 O ATOM 185 CB ARG A 11 13.672 0.382 7.057 1.00 4.72 C ATOM 186 CG ARG A 11 14.388 -0.714 7.827 1.00 5.10 C ATOM 187 CD ARG A 11 13.425 -1.490 8.710 1.00 6.23 C ATOM 188 NE ARG A 11 12.851 -0.655 9.764 1.00 6.90 N ATOM 189 CZ ARG A 11 11.849 -1.042 10.548 1.00 7.99 C ATOM 190 NH1 ARG A 11 11.301 -2.240 10.385 1.00 8.52 N ATOM 191 NH2 ARG A 11 11.393 -0.230 11.491 1.00 8.73 N ATOM 0 H ARG A 11 16.574 1.614 6.523 1.00 3.22 H new ATOM 0 HA ARG A 11 15.076 0.414 5.431 1.00 3.83 H new ATOM 0 HB2 ARG A 11 13.244 1.092 7.764 1.00 4.72 H new ATOM 0 HB3 ARG A 11 12.842 -0.056 6.504 1.00 4.72 H new ATOM 0 HG2 ARG A 11 14.872 -1.395 7.128 1.00 5.10 H new ATOM 0 HG3 ARG A 11 15.174 -0.275 8.441 1.00 5.10 H new ATOM 0 HD2 ARG A 11 12.623 -1.902 8.097 1.00 6.23 H new ATOM 0 HD3 ARG A 11 13.947 -2.334 9.161 1.00 6.23 H new ATOM 0 HE ARG A 11 13.241 0.277 9.906 1.00 6.90 H new ATOM 0 HH11 ARG A 11 11.648 -2.865 9.658 1.00 8.52 H new ATOM 0 HH12 ARG A 11 10.533 -2.535 10.987 1.00 8.52 H new ATOM 0 HH21 ARG A 11 11.811 0.692 11.616 1.00 8.73 H new ATOM 0 HH22 ARG A 11 10.624 -0.527 12.092 1.00 8.73 H new ATOM 205 N THR A 12 13.258 1.544 4.091 1.00 3.70 N ATOM 206 CA THR A 12 12.440 2.316 3.154 1.00 4.16 C ATOM 207 C THR A 12 13.080 3.662 2.827 1.00 3.92 C ATOM 208 O THR A 12 12.846 4.658 3.513 1.00 4.67 O ATOM 209 CB THR A 12 11.017 2.548 3.699 1.00 5.12 C ATOM 210 OG1 THR A 12 11.063 3.299 4.917 1.00 5.44 O ATOM 211 CG2 THR A 12 10.311 1.221 3.943 1.00 5.83 C ATOM 0 H THR A 12 13.415 0.577 3.808 1.00 3.70 H new ATOM 0 HA THR A 12 12.376 1.724 2.241 1.00 4.16 H new ATOM 0 HB THR A 12 10.459 3.113 2.952 1.00 5.12 H new ATOM 0 HG1 THR A 12 11.927 3.756 4.987 1.00 5.44 H new ATOM 0 HG21 THR A 12 9.308 1.408 4.327 1.00 5.83 H new ATOM 0 HG22 THR A 12 10.243 0.667 3.007 1.00 5.83 H new ATOM 0 HG23 THR A 12 10.875 0.637 4.670 1.00 5.83 H new ATOM 219 N ASP A 13 13.889 3.684 1.773 1.00 3.22 N ATOM 220 CA ASP A 13 14.565 4.905 1.352 1.00 3.33 C ATOM 221 C ASP A 13 13.665 5.735 0.439 1.00 3.09 C ATOM 222 O ASP A 13 13.505 5.420 -0.740 1.00 3.22 O ATOM 223 CB ASP A 13 15.871 4.569 0.631 1.00 3.75 C ATOM 224 CG ASP A 13 16.634 5.808 0.211 1.00 4.30 C ATOM 225 OD1 ASP A 13 17.447 6.306 1.017 1.00 4.64 O ATOM 226 OD2 ASP A 13 16.419 6.281 -0.924 1.00 4.78 O ATOM 0 H ASP A 13 14.092 2.869 1.194 1.00 3.22 H new ATOM 0 HA ASP A 13 14.792 5.491 2.242 1.00 3.33 H new ATOM 0 HB2 ASP A 13 16.498 3.964 1.285 1.00 3.75 H new ATOM 0 HB3 ASP A 13 15.652 3.965 -0.249 1.00 3.75 H new ATOM 231 N ILE A 14 13.081 6.795 0.997 1.00 3.29 N ATOM 232 CA ILE A 14 12.198 7.673 0.239 1.00 3.41 C ATOM 233 C ILE A 14 11.022 6.897 -0.350 1.00 3.25 C ATOM 234 O ILE A 14 11.126 6.314 -1.431 1.00 3.86 O ATOM 235 CB ILE A 14 12.952 8.390 -0.899 1.00 4.31 C ATOM 236 CG1 ILE A 14 14.154 9.156 -0.336 1.00 4.96 C ATOM 237 CG2 ILE A 14 12.019 9.328 -1.650 1.00 4.85 C ATOM 238 CD1 ILE A 14 15.020 9.797 -1.398 1.00 5.69 C ATOM 0 H ILE A 14 13.205 7.065 1.973 1.00 3.29 H new ATOM 0 HA ILE A 14 11.822 8.420 0.938 1.00 3.41 H new ATOM 0 HB ILE A 14 13.317 7.641 -1.602 1.00 4.31 H new ATOM 0 HG12 ILE A 14 13.795 9.930 0.343 1.00 4.96 H new ATOM 0 HG13 ILE A 14 14.765 8.473 0.254 1.00 4.96 H new ATOM 0 HG21 ILE A 14 12.569 9.825 -2.449 1.00 4.85 H new ATOM 0 HG22 ILE A 14 11.195 8.756 -2.077 1.00 4.85 H new ATOM 0 HG23 ILE A 14 11.624 10.076 -0.962 1.00 4.85 H new ATOM 0 HD11 ILE A 14 15.850 10.321 -0.923 1.00 5.69 H new ATOM 0 HD12 ILE A 14 15.410 9.027 -2.063 1.00 5.69 H new ATOM 0 HD13 ILE A 14 14.425 10.506 -1.973 1.00 5.69 H new ATOM 250 N SER A 15 9.904 6.890 0.371 1.00 2.93 N ATOM 251 CA SER A 15 8.707 6.187 -0.077 1.00 3.17 C ATOM 252 C SER A 15 7.549 7.158 -0.274 1.00 3.04 C ATOM 253 O SER A 15 7.299 8.020 0.569 1.00 3.46 O ATOM 254 CB SER A 15 8.317 5.106 0.936 1.00 3.92 C ATOM 255 OG SER A 15 8.043 5.669 2.205 1.00 4.48 O ATOM 0 H SER A 15 9.803 7.364 1.269 1.00 2.93 H new ATOM 0 HA SER A 15 8.928 5.715 -1.034 1.00 3.17 H new ATOM 0 HB2 SER A 15 7.440 4.567 0.577 1.00 3.92 H new ATOM 0 HB3 SER A 15 9.124 4.379 1.024 1.00 3.92 H new ATOM 0 HG SER A 15 7.795 4.958 2.832 1.00 4.48 H new ATOM 261 N THR A 16 6.845 7.014 -1.393 1.00 3.11 N ATOM 262 CA THR A 16 5.713 7.882 -1.700 1.00 3.49 C ATOM 263 C THR A 16 4.561 7.643 -0.732 1.00 3.37 C ATOM 264 O THR A 16 3.752 8.536 -0.482 1.00 3.91 O ATOM 265 CB THR A 16 5.209 7.664 -3.139 1.00 4.41 C ATOM 266 OG1 THR A 16 4.722 6.326 -3.292 1.00 5.01 O ATOM 267 CG2 THR A 16 6.322 7.922 -4.145 1.00 4.91 C ATOM 0 H THR A 16 7.038 6.306 -2.101 1.00 3.11 H new ATOM 0 HA THR A 16 6.066 8.908 -1.598 1.00 3.49 H new ATOM 0 HB THR A 16 4.398 8.368 -3.327 1.00 4.41 H new ATOM 0 HG1 THR A 16 4.402 6.197 -4.209 1.00 5.01 H new ATOM 0 HG21 THR A 16 5.944 7.762 -5.155 1.00 4.91 H new ATOM 0 HG22 THR A 16 6.670 8.950 -4.046 1.00 4.91 H new ATOM 0 HG23 THR A 16 7.150 7.239 -3.955 1.00 4.91 H new ATOM 275 N SER A 17 4.489 6.429 -0.194 1.00 3.24 N ATOM 276 CA SER A 17 3.439 6.068 0.748 1.00 3.69 C ATOM 277 C SER A 17 3.473 6.978 1.974 1.00 3.45 C ATOM 278 O SER A 17 4.439 6.964 2.740 1.00 3.97 O ATOM 279 CB SER A 17 3.588 4.608 1.178 1.00 4.53 C ATOM 280 OG SER A 17 4.843 4.383 1.794 1.00 5.14 O ATOM 0 H SER A 17 5.149 5.678 -0.396 1.00 3.24 H new ATOM 0 HA SER A 17 2.478 6.195 0.249 1.00 3.69 H new ATOM 0 HB2 SER A 17 2.788 4.346 1.870 1.00 4.53 H new ATOM 0 HB3 SER A 17 3.484 3.958 0.310 1.00 4.53 H new ATOM 0 HG SER A 17 5.089 5.166 2.330 1.00 5.14 H new HETATM 286 N SEP A 18 2.417 7.765 2.154 1.00 3.24 N HETATM 287 CA SEP A 18 2.329 8.678 3.287 1.00 3.51 C HETATM 288 CB SEP A 18 3.126 9.955 3.007 1.00 4.22 C HETATM 289 OG SEP A 18 2.643 10.618 1.853 1.00 4.91 O HETATM 290 C SEP A 18 0.876 9.027 3.600 1.00 3.38 C HETATM 291 O SEP A 18 0.384 8.748 4.693 1.00 3.80 O HETATM 292 P SEP A 18 3.405 12.029 1.702 1.00 5.94 P HETATM 293 O1P SEP A 18 4.947 11.755 1.325 1.00 6.40 O HETATM 294 O2P SEP A 18 2.824 12.805 0.417 1.00 6.72 O HETATM 295 O3P SEP A 18 3.009 12.975 2.942 1.00 6.40 O HETATM 0 HB3 SEP A 18 3.062 10.622 3.866 1.00 4.22 H new HETATM 0 HB2 SEP A 18 4.179 9.707 2.873 1.00 4.22 H new HETATM 0 HA SEP A 18 2.755 8.176 4.156 1.00 3.51 H new ATOM 300 N SER A 19 0.196 9.637 2.634 1.00 3.41 N ATOM 301 CA SER A 19 -1.200 10.023 2.810 1.00 3.79 C ATOM 302 C SER A 19 -2.000 9.797 1.532 1.00 3.53 C ATOM 303 O SER A 19 -3.003 10.471 1.289 1.00 4.02 O ATOM 304 CB SER A 19 -1.293 11.489 3.231 1.00 4.61 C ATOM 305 OG SER A 19 -0.535 11.735 4.405 1.00 5.16 O ATOM 0 H SER A 19 0.588 9.874 1.723 1.00 3.41 H new ATOM 0 HA SER A 19 -1.626 9.396 3.594 1.00 3.79 H new ATOM 0 HB2 SER A 19 -0.933 12.126 2.423 1.00 4.61 H new ATOM 0 HB3 SER A 19 -2.336 11.754 3.406 1.00 4.61 H new ATOM 0 HG SER A 19 -0.611 12.681 4.651 1.00 5.16 H new ATOM 311 N SER A 20 -1.558 8.842 0.718 1.00 3.31 N ATOM 312 CA SER A 20 -2.237 8.530 -0.535 1.00 3.51 C ATOM 313 C SER A 20 -3.148 7.315 -0.378 1.00 3.30 C ATOM 314 O SER A 20 -2.797 6.345 0.297 1.00 3.79 O ATOM 315 CB SER A 20 -1.214 8.274 -1.645 1.00 4.38 C ATOM 316 OG SER A 20 -0.401 9.415 -1.860 1.00 4.81 O ATOM 0 H SER A 20 -0.733 8.272 0.904 1.00 3.31 H new ATOM 0 HA SER A 20 -2.852 9.388 -0.806 1.00 3.51 H new ATOM 0 HB2 SER A 20 -0.588 7.422 -1.378 1.00 4.38 H new ATOM 0 HB3 SER A 20 -1.731 8.013 -2.568 1.00 4.38 H new ATOM 0 HG SER A 20 0.245 9.227 -2.572 1.00 4.81 H new ATOM 322 N ILE A 21 -4.319 7.378 -1.005 1.00 3.09 N ATOM 323 CA ILE A 21 -5.285 6.283 -0.941 1.00 3.24 C ATOM 324 C ILE A 21 -6.160 6.257 -2.192 1.00 2.99 C ATOM 325 O ILE A 21 -6.518 7.306 -2.731 1.00 3.33 O ATOM 326 CB ILE A 21 -6.185 6.400 0.307 1.00 4.14 C ATOM 327 CG1 ILE A 21 -7.140 5.206 0.400 1.00 4.88 C ATOM 328 CG2 ILE A 21 -6.966 7.706 0.280 1.00 4.64 C ATOM 329 CD1 ILE A 21 -6.441 3.888 0.655 1.00 5.67 C ATOM 0 H ILE A 21 -4.623 8.175 -1.564 1.00 3.09 H new ATOM 0 HA ILE A 21 -4.716 5.355 -0.879 1.00 3.24 H new ATOM 0 HB ILE A 21 -5.547 6.397 1.190 1.00 4.14 H new ATOM 0 HG12 ILE A 21 -7.858 5.387 1.200 1.00 4.88 H new ATOM 0 HG13 ILE A 21 -7.708 5.133 -0.528 1.00 4.88 H new ATOM 0 HG21 ILE A 21 -7.595 7.772 1.167 1.00 4.64 H new ATOM 0 HG22 ILE A 21 -6.271 8.545 0.265 1.00 4.64 H new ATOM 0 HG23 ILE A 21 -7.592 7.737 -0.612 1.00 4.64 H new ATOM 0 HD11 ILE A 21 -7.180 3.089 0.709 1.00 5.67 H new ATOM 0 HD12 ILE A 21 -5.743 3.683 -0.157 1.00 5.67 H new ATOM 0 HD13 ILE A 21 -5.896 3.942 1.597 1.00 5.67 H new ATOM 341 N SER A 22 -6.502 5.055 -2.652 1.00 3.04 N ATOM 342 CA SER A 22 -7.333 4.902 -3.843 1.00 3.37 C ATOM 343 C SER A 22 -7.923 3.497 -3.930 1.00 3.04 C ATOM 344 O SER A 22 -7.198 2.521 -4.128 1.00 3.30 O ATOM 345 CB SER A 22 -6.513 5.198 -5.101 1.00 4.25 C ATOM 346 OG SER A 22 -7.299 5.044 -6.269 1.00 4.88 O ATOM 0 H SER A 22 -6.217 4.176 -2.219 1.00 3.04 H new ATOM 0 HA SER A 22 -8.155 5.614 -3.771 1.00 3.37 H new ATOM 0 HB2 SER A 22 -6.122 6.214 -5.053 1.00 4.25 H new ATOM 0 HB3 SER A 22 -5.654 4.528 -5.145 1.00 4.25 H new ATOM 0 HG SER A 22 -6.753 5.240 -7.059 1.00 4.88 H new ATOM 352 N SER A 23 -9.241 3.407 -3.778 1.00 3.13 N ATOM 353 CA SER A 23 -9.945 2.126 -3.843 1.00 3.35 C ATOM 354 C SER A 23 -9.413 1.139 -2.806 1.00 3.36 C ATOM 355 O SER A 23 -9.679 -0.060 -2.888 1.00 3.88 O ATOM 356 CB SER A 23 -9.823 1.526 -5.245 1.00 4.13 C ATOM 357 OG SER A 23 -10.370 2.394 -6.222 1.00 4.88 O ATOM 0 H SER A 23 -9.848 4.209 -3.608 1.00 3.13 H new ATOM 0 HA SER A 23 -10.995 2.314 -3.620 1.00 3.35 H new ATOM 0 HB2 SER A 23 -8.774 1.334 -5.471 1.00 4.13 H new ATOM 0 HB3 SER A 23 -10.337 0.566 -5.279 1.00 4.13 H new ATOM 0 HG SER A 23 -10.278 1.988 -7.109 1.00 4.88 H new ATOM 363 N SER A 24 -8.663 1.649 -1.831 1.00 3.40 N ATOM 364 CA SER A 24 -8.095 0.814 -0.776 1.00 3.90 C ATOM 365 C SER A 24 -7.271 -0.330 -1.366 1.00 3.96 C ATOM 366 O SER A 24 -7.180 -1.408 -0.778 1.00 4.39 O ATOM 367 CB SER A 24 -9.209 0.254 0.113 1.00 4.61 C ATOM 368 OG SER A 24 -8.677 -0.479 1.202 1.00 5.15 O ATOM 0 H SER A 24 -8.434 2.640 -1.750 1.00 3.40 H new ATOM 0 HA SER A 24 -7.434 1.435 -0.172 1.00 3.90 H new ATOM 0 HB2 SER A 24 -9.824 1.072 0.488 1.00 4.61 H new ATOM 0 HB3 SER A 24 -9.860 -0.390 -0.478 1.00 4.61 H new ATOM 0 HG SER A 24 -8.005 -1.112 0.873 1.00 5.15 H new ATOM 374 N GLU A 25 -6.671 -0.080 -2.527 1.00 4.07 N ATOM 375 CA GLU A 25 -5.852 -1.084 -3.204 1.00 4.62 C ATOM 376 C GLU A 25 -6.679 -2.318 -3.552 1.00 4.68 C ATOM 377 O GLU A 25 -7.883 -2.362 -3.298 1.00 5.17 O ATOM 378 CB GLU A 25 -4.657 -1.482 -2.332 1.00 5.35 C ATOM 379 CG GLU A 25 -3.713 -0.331 -2.027 1.00 5.98 C ATOM 380 CD GLU A 25 -2.605 -0.724 -1.070 1.00 6.66 C ATOM 381 OE1 GLU A 25 -1.563 -1.229 -1.543 1.00 7.02 O ATOM 382 OE2 GLU A 25 -2.776 -0.527 0.151 1.00 7.09 O ATOM 0 H GLU A 25 -6.736 0.811 -3.020 1.00 4.07 H new ATOM 0 HA GLU A 25 -5.481 -0.644 -4.130 1.00 4.62 H new ATOM 0 HB2 GLU A 25 -5.025 -1.897 -1.394 1.00 5.35 H new ATOM 0 HB3 GLU A 25 -4.100 -2.274 -2.833 1.00 5.35 H new ATOM 0 HG2 GLU A 25 -3.274 0.030 -2.957 1.00 5.98 H new ATOM 0 HG3 GLU A 25 -4.280 0.496 -1.600 1.00 5.98 H new ATOM 389 N GLU A 26 -6.025 -3.316 -4.136 1.00 4.59 N ATOM 390 CA GLU A 26 -6.702 -4.551 -4.519 1.00 4.97 C ATOM 391 C GLU A 26 -6.261 -5.713 -3.634 1.00 5.28 C ATOM 392 O GLU A 26 -6.733 -6.838 -3.794 1.00 5.48 O ATOM 393 CB GLU A 26 -6.418 -4.877 -5.987 1.00 5.48 C ATOM 394 CG GLU A 26 -6.878 -3.796 -6.951 1.00 6.31 C ATOM 395 CD GLU A 26 -8.366 -3.521 -6.853 1.00 7.06 C ATOM 396 OE1 GLU A 26 -9.149 -4.257 -7.489 1.00 7.35 O ATOM 397 OE2 GLU A 26 -8.747 -2.569 -6.138 1.00 7.57 O ATOM 0 H GLU A 26 -5.029 -3.295 -4.354 1.00 4.59 H new ATOM 0 HA GLU A 26 -7.774 -4.404 -4.386 1.00 4.97 H new ATOM 0 HB2 GLU A 26 -5.347 -5.034 -6.115 1.00 5.48 H new ATOM 0 HB3 GLU A 26 -6.911 -5.815 -6.244 1.00 5.48 H new ATOM 0 HG2 GLU A 26 -6.328 -2.877 -6.749 1.00 6.31 H new ATOM 0 HG3 GLU A 26 -6.634 -4.096 -7.970 1.00 6.31 H new ATOM 404 N ASN A 27 -5.354 -5.432 -2.703 1.00 5.74 N ATOM 405 CA ASN A 27 -4.851 -6.456 -1.794 1.00 6.47 C ATOM 406 C ASN A 27 -5.410 -6.261 -0.388 1.00 6.96 C ATOM 407 O ASN A 27 -4.873 -5.483 0.402 1.00 7.28 O ATOM 408 CB ASN A 27 -3.322 -6.430 -1.756 1.00 7.13 C ATOM 409 CG ASN A 27 -2.701 -6.787 -3.091 1.00 7.39 C ATOM 410 OD1 ASN A 27 -3.277 -7.543 -3.873 1.00 7.45 O ATOM 411 ND2 ASN A 27 -1.518 -6.246 -3.357 1.00 7.88 N ATOM 0 H ASN A 27 -4.953 -4.505 -2.559 1.00 5.74 H new ATOM 0 HA ASN A 27 -5.181 -7.426 -2.165 1.00 6.47 H new ATOM 0 HB2 ASN A 27 -2.986 -5.437 -1.457 1.00 7.13 H new ATOM 0 HB3 ASN A 27 -2.969 -7.128 -0.997 1.00 7.13 H new ATOM 0 HD21 ASN A 27 -1.050 -6.452 -4.240 1.00 7.88 H new ATOM 0 HD22 ASN A 27 -1.077 -5.624 -2.679 1.00 7.88 H new ATOM 418 N ASP A 28 -6.493 -6.968 -0.084 1.00 7.36 N ATOM 419 CA ASP A 28 -7.125 -6.874 1.228 1.00 8.13 C ATOM 420 C ASP A 28 -8.045 -8.065 1.479 1.00 8.78 C ATOM 421 O ASP A 28 -8.974 -7.981 2.284 1.00 8.92 O ATOM 422 CB ASP A 28 -7.915 -5.569 1.345 1.00 8.07 C ATOM 423 CG ASP A 28 -8.995 -5.448 0.290 1.00 8.34 C ATOM 424 OD1 ASP A 28 -10.124 -5.921 0.540 1.00 8.86 O ATOM 425 OD2 ASP A 28 -8.713 -4.883 -0.787 1.00 8.25 O ATOM 0 H ASP A 28 -6.952 -7.612 -0.728 1.00 7.36 H new ATOM 0 HA ASP A 28 -6.338 -6.883 1.982 1.00 8.13 H new ATOM 0 HB2 ASP A 28 -8.370 -5.511 2.334 1.00 8.07 H new ATOM 0 HB3 ASP A 28 -7.231 -4.725 1.258 1.00 8.07 H new ATOM 430 N PHE A 29 -7.775 -9.177 0.797 1.00 9.40 N ATOM 431 CA PHE A 29 -8.577 -10.385 0.945 1.00 10.21 C ATOM 432 C PHE A 29 -7.974 -11.514 0.123 1.00 10.89 C ATOM 433 O PHE A 29 -8.455 -11.827 -0.967 1.00 11.63 O ATOM 434 CB PHE A 29 -10.026 -10.139 0.517 1.00 10.26 C ATOM 435 CG PHE A 29 -10.942 -11.291 0.817 1.00 10.82 C ATOM 436 CD1 PHE A 29 -11.383 -11.526 2.109 1.00 11.17 C ATOM 437 CD2 PHE A 29 -11.359 -12.143 -0.193 1.00 11.23 C ATOM 438 CE1 PHE A 29 -12.225 -12.585 2.387 1.00 11.89 C ATOM 439 CE2 PHE A 29 -12.201 -13.205 0.079 1.00 11.94 C ATOM 440 CZ PHE A 29 -12.635 -13.423 1.377 1.00 12.27 C ATOM 0 H PHE A 29 -7.004 -9.264 0.135 1.00 9.40 H new ATOM 0 HA PHE A 29 -8.577 -10.668 1.998 1.00 10.21 H new ATOM 0 HB2 PHE A 29 -10.399 -9.247 1.021 1.00 10.26 H new ATOM 0 HB3 PHE A 29 -10.051 -9.934 -0.553 1.00 10.26 H new ATOM 0 HD1 PHE A 29 -11.065 -10.873 2.908 1.00 11.17 H new ATOM 0 HD2 PHE A 29 -11.022 -11.975 -1.205 1.00 11.23 H new ATOM 0 HE1 PHE A 29 -12.562 -12.755 3.399 1.00 11.89 H new ATOM 0 HE2 PHE A 29 -12.519 -13.862 -0.717 1.00 11.94 H new ATOM 0 HZ PHE A 29 -13.294 -14.250 1.595 1.00 12.27 H new ATOM 450 N TRP A 30 -6.907 -12.100 0.649 1.00 10.80 N ATOM 451 CA TRP A 30 -6.211 -13.188 -0.015 1.00 11.62 C ATOM 452 C TRP A 30 -5.541 -12.697 -1.283 1.00 11.74 C ATOM 453 O TRP A 30 -6.142 -11.988 -2.091 1.00 11.80 O ATOM 454 CB TRP A 30 -7.160 -14.338 -0.340 1.00 11.83 C ATOM 455 CG TRP A 30 -7.719 -15.001 0.876 1.00 12.25 C ATOM 456 CD1 TRP A 30 -8.968 -14.838 1.383 1.00 11.96 C ATOM 457 CD2 TRP A 30 -7.047 -15.922 1.739 1.00 13.24 C ATOM 458 NE1 TRP A 30 -9.126 -15.605 2.511 1.00 12.75 N ATOM 459 CE2 TRP A 30 -7.958 -16.282 2.752 1.00 13.51 C ATOM 460 CE3 TRP A 30 -5.767 -16.480 1.754 1.00 14.04 C ATOM 461 CZ2 TRP A 30 -7.625 -17.174 3.767 1.00 14.52 C ATOM 462 CZ3 TRP A 30 -5.438 -17.365 2.762 1.00 15.00 C ATOM 463 CH2 TRP A 30 -6.363 -17.706 3.756 1.00 15.22 C ATOM 0 H TRP A 30 -6.502 -11.833 1.546 1.00 10.80 H new ATOM 0 HA TRP A 30 -5.448 -13.558 0.670 1.00 11.62 H new ATOM 0 HB2 TRP A 30 -7.981 -13.962 -0.951 1.00 11.83 H new ATOM 0 HB3 TRP A 30 -6.631 -15.079 -0.939 1.00 11.83 H new ATOM 0 HD1 TRP A 30 -9.728 -14.197 0.960 1.00 11.96 H new ATOM 0 HE1 TRP A 30 -9.973 -15.662 3.077 1.00 12.75 H new ATOM 0 HE3 TRP A 30 -5.047 -16.224 0.991 1.00 14.04 H new ATOM 0 HZ2 TRP A 30 -8.336 -17.437 4.536 1.00 14.52 H new ATOM 0 HZ3 TRP A 30 -4.450 -17.801 2.784 1.00 15.00 H new ATOM 0 HH2 TRP A 30 -6.076 -18.403 4.530 1.00 15.22 H new ATOM 474 N GLN A 31 -4.286 -13.069 -1.435 1.00 12.00 N ATOM 475 CA GLN A 31 -3.512 -12.687 -2.604 1.00 12.38 C ATOM 476 C GLN A 31 -3.150 -13.920 -3.433 1.00 12.61 C ATOM 477 O GLN A 31 -2.033 -14.428 -3.344 1.00 13.31 O ATOM 478 CB GLN A 31 -2.239 -11.950 -2.179 1.00 13.13 C ATOM 479 CG GLN A 31 -2.501 -10.720 -1.325 1.00 13.49 C ATOM 480 CD GLN A 31 -1.238 -10.174 -0.689 1.00 14.38 C ATOM 481 OE1 GLN A 31 -1.210 -8.865 -0.459 1.00 14.83 O flip ATOM 482 NE2 GLN A 31 -0.300 -10.918 -0.404 1.00 14.79 N flip ATOM 0 H GLN A 31 -3.776 -13.639 -0.760 1.00 12.00 H new ATOM 0 HA GLN A 31 -4.119 -12.020 -3.216 1.00 12.38 H new ATOM 0 HB2 GLN A 31 -1.600 -12.637 -1.624 1.00 13.13 H new ATOM 0 HB3 GLN A 31 -1.688 -11.652 -3.071 1.00 13.13 H new ATOM 0 HG2 GLN A 31 -2.958 -9.945 -1.941 1.00 13.49 H new ATOM 0 HG3 GLN A 31 -3.218 -10.971 -0.543 1.00 13.49 H new ATOM 0 HE21 GLN A 31 -0.364 -11.917 -0.598 1.00 14.79 H new ATOM 0 HE22 GLN A 31 0.542 -10.535 0.027 1.00 14.79 H new ATOM 491 N PRO A 32 -4.094 -14.424 -4.251 1.00 12.22 N ATOM 492 CA PRO A 32 -3.867 -15.605 -5.086 1.00 12.64 C ATOM 493 C PRO A 32 -2.916 -15.327 -6.244 1.00 13.28 C ATOM 494 O PRO A 32 -3.243 -14.577 -7.163 1.00 13.53 O ATOM 495 CB PRO A 32 -5.265 -15.962 -5.622 1.00 12.20 C ATOM 496 CG PRO A 32 -6.223 -15.105 -4.861 1.00 11.50 C ATOM 497 CD PRO A 32 -5.451 -13.892 -4.434 1.00 11.56 C ATOM 0 HA PRO A 32 -3.401 -16.408 -4.515 1.00 12.64 H new ATOM 0 HB2 PRO A 32 -5.334 -15.770 -6.693 1.00 12.20 H new ATOM 0 HB3 PRO A 32 -5.483 -17.020 -5.473 1.00 12.20 H new ATOM 0 HG2 PRO A 32 -7.074 -14.826 -5.482 1.00 11.50 H new ATOM 0 HG3 PRO A 32 -6.620 -15.638 -3.997 1.00 11.50 H new ATOM 0 HD2 PRO A 32 -5.480 -13.106 -5.189 1.00 11.56 H new ATOM 0 HD3 PRO A 32 -5.846 -13.464 -3.513 1.00 11.56 H new ATOM 505 N LYS A 33 -1.734 -15.934 -6.190 1.00 13.73 N ATOM 506 CA LYS A 33 -0.735 -15.756 -7.234 1.00 14.53 C ATOM 507 C LYS A 33 -0.802 -16.903 -8.241 1.00 14.94 C ATOM 508 O LYS A 33 -1.246 -18.001 -7.901 1.00 14.74 O ATOM 509 CB LYS A 33 0.662 -15.680 -6.614 1.00 15.05 C ATOM 510 CG LYS A 33 1.048 -16.928 -5.837 1.00 15.26 C ATOM 511 CD LYS A 33 2.197 -16.653 -4.885 1.00 15.45 C ATOM 512 CE LYS A 33 2.555 -17.886 -4.074 1.00 15.92 C ATOM 513 NZ LYS A 33 3.660 -17.617 -3.113 1.00 15.96 N ATOM 0 H LYS A 33 -1.446 -16.554 -5.433 1.00 13.73 H new ATOM 0 HA LYS A 33 -0.942 -14.823 -7.759 1.00 14.53 H new ATOM 0 HB2 LYS A 33 1.393 -15.513 -7.405 1.00 15.05 H new ATOM 0 HB3 LYS A 33 0.709 -14.818 -5.949 1.00 15.05 H new ATOM 0 HG2 LYS A 33 0.187 -17.290 -5.275 1.00 15.26 H new ATOM 0 HG3 LYS A 33 1.330 -17.719 -6.532 1.00 15.26 H new ATOM 0 HD2 LYS A 33 3.068 -16.323 -5.450 1.00 15.45 H new ATOM 0 HD3 LYS A 33 1.926 -15.839 -4.212 1.00 15.45 H new ATOM 0 HE2 LYS A 33 1.676 -18.230 -3.529 1.00 15.92 H new ATOM 0 HE3 LYS A 33 2.848 -18.691 -4.748 1.00 15.92 H new ATOM 0 HZ1 LYS A 33 3.874 -18.483 -2.579 1.00 15.96 H new ATOM 0 HZ2 LYS A 33 4.507 -17.313 -3.634 1.00 15.96 H new ATOM 0 HZ3 LYS A 33 3.372 -16.866 -2.454 1.00 15.96 H new ATOM 527 N PRO A 34 -0.364 -16.669 -9.492 1.00 15.67 N ATOM 528 CA PRO A 34 -0.382 -17.699 -10.534 1.00 16.28 C ATOM 529 C PRO A 34 0.409 -18.938 -10.127 1.00 16.68 C ATOM 530 O PRO A 34 1.639 -18.949 -10.190 1.00 17.30 O ATOM 531 CB PRO A 34 0.271 -17.018 -11.742 1.00 17.11 C ATOM 532 CG PRO A 34 0.980 -15.828 -11.187 1.00 17.01 C ATOM 533 CD PRO A 34 0.182 -15.397 -9.992 1.00 16.12 C ATOM 0 HA PRO A 34 -1.393 -18.053 -10.735 1.00 16.28 H new ATOM 0 HB2 PRO A 34 0.966 -17.691 -12.245 1.00 17.11 H new ATOM 0 HB3 PRO A 34 -0.476 -16.723 -12.479 1.00 17.11 H new ATOM 0 HG2 PRO A 34 2.003 -16.079 -10.905 1.00 17.01 H new ATOM 0 HG3 PRO A 34 1.040 -15.029 -11.926 1.00 17.01 H new ATOM 0 HD2 PRO A 34 0.804 -14.903 -9.246 1.00 16.12 H new ATOM 0 HD3 PRO A 34 -0.608 -14.696 -10.264 1.00 16.12 H new ATOM 541 N THR A 35 -0.304 -19.975 -9.703 1.00 16.46 N ATOM 542 CA THR A 35 0.331 -21.217 -9.283 1.00 16.96 C ATOM 543 C THR A 35 1.006 -21.913 -10.461 1.00 17.77 C ATOM 544 O THR A 35 0.322 -22.684 -11.164 1.00 18.01 O ATOM 545 CB THR A 35 -0.687 -22.182 -8.643 1.00 16.93 C ATOM 546 OG1 THR A 35 -1.404 -21.516 -7.598 1.00 16.96 O ATOM 547 CG2 THR A 35 0.013 -23.409 -8.078 1.00 16.89 C ATOM 548 OXT THR A 35 2.216 -21.679 -10.670 1.00 18.27 O ATOM 0 H THR A 35 -1.322 -19.980 -9.641 1.00 16.46 H new ATOM 0 HA THR A 35 1.084 -20.953 -8.540 1.00 16.96 H new ATOM 0 HB THR A 35 -1.385 -22.503 -9.416 1.00 16.93 H new ATOM 0 HG1 THR A 35 -2.050 -22.135 -7.198 1.00 16.96 H new ATOM 0 HG21 THR A 35 -0.725 -24.076 -7.632 1.00 16.89 H new ATOM 0 HG22 THR A 35 0.536 -23.931 -8.879 1.00 16.89 H new ATOM 0 HG23 THR A 35 0.730 -23.101 -7.318 1.00 16.89 H new TER 556 THR A 35