USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 0 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 TYR OH : rot 180:sc= 0.458 USER MOD Set 1.2: A 66 LYS NZ :NH3+ 172:sc= 3.01 (180deg=1.56) USER MOD Set 2.1: A 42 SER OG : rot 76:sc= -1.33! USER MOD Set 2.2: A 56 GLN : amide:sc= -2.25! C(o=-3.6!,f=-8.2!) USER MOD Set 3.1: A 33 LYS NZ :NH3+ -129:sc= 3.54 (180deg=-1.38) USER MOD Set 3.2: A 64 THR OG1 : rot 110:sc= -0.979 USER MOD Single : A 1 GLY N :NH3+ 150:sc= -0.097 (180deg=-1!) USER MOD Single : A 7 SER OG : rot 76:sc= 1.25 USER MOD Single : A 23 SER OG : rot -8:sc= -0.642! USER MOD Single : A 26 SER OG : rot 180:sc= 0.985 USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= 1.88 (180deg=1.05!) USER MOD Single : A 40 TYR OH : rot 165:sc= 0.0254 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.273 K(o=-0.27,f=-2.8!) USER MOD Single : A 49 HIS : no HE2:sc= 0.675 K(o=0.67,f=-6.5!) USER MOD Single : A 53 ASN :FLIP amide:sc= 0 F(o=-0.62!,f=0) USER MOD Single : A 54 ASN : amide:sc= -9.03! C(o=-9!,f=-15!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 68 ASN : amide:sc= -1.09 K(o=-1.1,f=-3.3!) USER MOD Single : A 70 ASN : amide:sc= 0.713 K(o=0.71,f=-0.13) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.103 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.766 -1.811 -2.452 1.00 41.53 N ATOM 2 CA GLY A 1 1.377 -1.049 -3.660 1.00 64.33 C ATOM 3 C GLY A 1 1.511 -1.906 -4.894 1.00 43.04 C ATOM 4 O GLY A 1 0.553 -2.084 -5.657 1.00 64.42 O ATOM 0 H1 GLY A 1 2.156 -1.160 -1.741 1.00 41.53 H new ATOM 0 H2 GLY A 1 0.931 -2.291 -2.060 1.00 41.53 H new ATOM 0 H3 GLY A 1 2.485 -2.519 -2.705 1.00 41.53 H new ATOM 0 HA2 GLY A 1 0.349 -0.702 -3.562 1.00 64.33 H new ATOM 0 HA3 GLY A 1 2.005 -0.163 -3.756 1.00 64.33 H new ATOM 5 N CYS A 2 2.676 -2.458 -5.075 1.00 52.15 N ATOM 6 CA CYS A 2 2.950 -3.373 -6.134 1.00 15.12 C ATOM 7 C CYS A 2 2.706 -4.765 -5.564 1.00 43.42 C ATOM 8 O CYS A 2 3.620 -5.507 -5.207 1.00 60.42 O ATOM 9 CB CYS A 2 4.381 -3.191 -6.659 1.00 3.11 C ATOM 10 SG CYS A 2 4.733 -1.560 -7.478 1.00 35.12 S ATOM 0 H CYS A 2 3.479 -2.277 -4.473 1.00 52.15 H new ATOM 0 HA CYS A 2 2.305 -3.202 -6.996 1.00 15.12 H new ATOM 0 HB2 CYS A 2 5.073 -3.316 -5.826 1.00 3.11 H new ATOM 0 HB3 CYS A 2 4.592 -3.988 -7.372 1.00 3.11 H new ATOM 11 N PHE A 3 1.431 -5.039 -5.388 1.00 1.34 N ATOM 12 CA PHE A 3 0.959 -6.176 -4.636 1.00 41.23 C ATOM 13 C PHE A 3 0.946 -7.513 -5.359 1.00 11.21 C ATOM 14 O PHE A 3 1.009 -8.531 -4.711 1.00 64.34 O ATOM 15 CB PHE A 3 -0.412 -5.890 -3.992 1.00 65.32 C ATOM 16 CG PHE A 3 -1.466 -5.527 -5.000 1.00 71.31 C ATOM 17 CD1 PHE A 3 -2.236 -6.505 -5.610 1.00 64.41 C ATOM 18 CD2 PHE A 3 -1.656 -4.212 -5.367 1.00 52.23 C ATOM 19 CE1 PHE A 3 -3.162 -6.171 -6.570 1.00 52.42 C ATOM 20 CE2 PHE A 3 -2.585 -3.873 -6.313 1.00 42.55 C ATOM 21 CZ PHE A 3 -3.334 -4.852 -6.920 1.00 53.45 C ATOM 0 H PHE A 3 0.681 -4.465 -5.772 1.00 1.34 H new ATOM 0 HA PHE A 3 1.719 -6.301 -3.865 1.00 41.23 H new ATOM 0 HB2 PHE A 3 -0.737 -6.769 -3.435 1.00 65.32 H new ATOM 0 HB3 PHE A 3 -0.308 -5.077 -3.273 1.00 65.32 H new ATOM 0 HD1 PHE A 3 -2.107 -7.540 -5.328 1.00 64.41 H new ATOM 0 HD2 PHE A 3 -1.063 -3.438 -4.901 1.00 52.23 H new ATOM 0 HE1 PHE A 3 -3.751 -6.940 -7.047 1.00 52.42 H new ATOM 0 HE2 PHE A 3 -2.729 -2.837 -6.582 1.00 42.55 H new ATOM 0 HZ PHE A 3 -4.060 -4.585 -7.674 1.00 53.45 H new ATOM 22 N GLU A 4 0.859 -7.519 -6.654 1.00 53.23 N ATOM 23 CA GLU A 4 0.665 -8.770 -7.380 1.00 70.14 C ATOM 24 C GLU A 4 1.839 -9.736 -7.252 1.00 74.00 C ATOM 25 O GLU A 4 1.644 -10.901 -6.872 1.00 64.42 O ATOM 26 CB GLU A 4 0.255 -8.501 -8.799 1.00 31.31 C ATOM 27 CG GLU A 4 -1.097 -7.816 -8.873 1.00 20.11 C ATOM 28 CD GLU A 4 -1.503 -7.430 -10.260 1.00 34.31 C ATOM 29 OE1 GLU A 4 -1.881 -8.325 -11.045 1.00 24.35 O ATOM 30 OE2 GLU A 4 -1.479 -6.224 -10.572 1.00 30.12 O ATOM 0 H GLU A 4 0.917 -6.687 -7.241 1.00 53.23 H new ATOM 0 HA GLU A 4 -0.160 -9.299 -6.903 1.00 70.14 H new ATOM 0 HB2 GLU A 4 1.006 -7.876 -9.283 1.00 31.31 H new ATOM 0 HB3 GLU A 4 0.218 -9.440 -9.351 1.00 31.31 H new ATOM 0 HG2 GLU A 4 -1.854 -8.480 -8.454 1.00 20.11 H new ATOM 0 HG3 GLU A 4 -1.076 -6.923 -8.249 1.00 20.11 H new ATOM 31 N ASP A 5 3.048 -9.259 -7.496 1.00 33.54 N ATOM 32 CA ASP A 5 4.236 -10.083 -7.278 1.00 41.24 C ATOM 33 C ASP A 5 4.412 -10.393 -5.822 1.00 31.44 C ATOM 34 O ASP A 5 4.882 -11.477 -5.453 1.00 61.14 O ATOM 35 CB ASP A 5 5.483 -9.435 -7.838 1.00 51.32 C ATOM 36 CG ASP A 5 5.655 -9.715 -9.301 1.00 24.14 C ATOM 37 OD1 ASP A 5 4.925 -9.129 -10.116 1.00 50.32 O ATOM 38 OD2 ASP A 5 6.531 -10.512 -9.661 1.00 72.13 O ATOM 0 H ASP A 5 3.237 -8.318 -7.841 1.00 33.54 H new ATOM 0 HA ASP A 5 4.082 -11.018 -7.816 1.00 41.24 H new ATOM 0 HB2 ASP A 5 5.434 -8.358 -7.679 1.00 51.32 H new ATOM 0 HB3 ASP A 5 6.355 -9.798 -7.295 1.00 51.32 H new ATOM 39 N TRP A 6 4.013 -9.453 -4.981 1.00 63.20 N ATOM 40 CA TRP A 6 4.028 -9.669 -3.541 1.00 15.40 C ATOM 41 C TRP A 6 3.095 -10.848 -3.152 1.00 22.45 C ATOM 42 O TRP A 6 3.472 -11.719 -2.363 1.00 64.14 O ATOM 43 CB TRP A 6 3.635 -8.360 -2.811 1.00 55.44 C ATOM 44 CG TRP A 6 3.283 -8.518 -1.350 1.00 0.30 C ATOM 45 CD1 TRP A 6 4.143 -8.609 -0.298 1.00 72.31 C ATOM 46 CD2 TRP A 6 1.960 -8.586 -0.789 1.00 72.13 C ATOM 47 NE1 TRP A 6 3.443 -8.746 0.875 1.00 63.43 N ATOM 48 CE2 TRP A 6 2.103 -8.731 0.602 1.00 63.54 C ATOM 49 CE3 TRP A 6 0.673 -8.542 -1.331 1.00 31.35 C ATOM 50 CZ2 TRP A 6 1.010 -8.833 1.458 1.00 30.13 C ATOM 51 CZ3 TRP A 6 -0.410 -8.642 -0.482 1.00 35.31 C ATOM 52 CH2 TRP A 6 -0.237 -8.786 0.898 1.00 61.10 C ATOM 0 H TRP A 6 3.675 -8.534 -5.268 1.00 63.20 H new ATOM 0 HA TRP A 6 5.036 -9.942 -3.229 1.00 15.40 H new ATOM 0 HB2 TRP A 6 4.461 -7.654 -2.895 1.00 55.44 H new ATOM 0 HB3 TRP A 6 2.784 -7.917 -3.327 1.00 55.44 H new ATOM 0 HD1 TRP A 6 5.220 -8.578 -0.375 1.00 72.31 H new ATOM 0 HE1 TRP A 6 3.856 -8.843 1.802 1.00 63.43 H new ATOM 0 HE3 TRP A 6 0.528 -8.432 -2.396 1.00 31.35 H new ATOM 0 HZ2 TRP A 6 1.142 -8.945 2.524 1.00 30.13 H new ATOM 0 HZ3 TRP A 6 -1.409 -8.608 -0.891 1.00 35.31 H new ATOM 0 HH2 TRP A 6 -1.106 -8.862 1.535 1.00 61.10 H new ATOM 53 N SER A 7 1.936 -10.914 -3.793 1.00 32.25 N ATOM 54 CA SER A 7 0.900 -11.886 -3.465 1.00 65.32 C ATOM 55 C SER A 7 1.276 -13.338 -3.769 1.00 51.33 C ATOM 56 O SER A 7 0.652 -14.248 -3.232 1.00 32.31 O ATOM 57 CB SER A 7 -0.409 -11.538 -4.144 1.00 71.45 C ATOM 58 OG SER A 7 -0.843 -10.231 -3.791 1.00 71.30 O ATOM 0 H SER A 7 1.686 -10.291 -4.561 1.00 32.25 H new ATOM 0 HA SER A 7 0.785 -11.821 -2.383 1.00 65.32 H new ATOM 0 HB2 SER A 7 -0.289 -11.604 -5.225 1.00 71.45 H new ATOM 0 HB3 SER A 7 -1.171 -12.265 -3.863 1.00 71.45 H new ATOM 0 HG SER A 7 -0.312 -9.567 -4.279 1.00 71.30 H new ATOM 59 N ARG A 8 2.301 -13.572 -4.602 1.00 73.10 N ATOM 60 CA ARG A 8 2.709 -14.959 -4.884 1.00 44.01 C ATOM 61 C ARG A 8 3.318 -15.529 -3.627 1.00 0.42 C ATOM 62 O ARG A 8 3.275 -16.727 -3.370 1.00 74.30 O ATOM 63 CB ARG A 8 3.720 -15.043 -6.073 1.00 52.14 C ATOM 64 CG ARG A 8 3.809 -16.436 -6.766 1.00 45.54 C ATOM 65 CD ARG A 8 5.062 -17.269 -6.400 1.00 12.42 C ATOM 66 NE ARG A 8 5.108 -17.713 -5.003 1.00 50.40 N ATOM 67 CZ ARG A 8 6.121 -18.381 -4.423 1.00 60.22 C ATOM 68 NH1 ARG A 8 7.171 -18.779 -5.128 1.00 22.10 N ATOM 69 NH2 ARG A 8 6.072 -18.674 -3.131 1.00 11.31 N ATOM 0 H ARG A 8 2.845 -12.851 -5.077 1.00 73.10 H new ATOM 0 HA ARG A 8 1.834 -15.536 -5.183 1.00 44.01 H new ATOM 0 HB2 ARG A 8 3.441 -14.300 -6.820 1.00 52.14 H new ATOM 0 HB3 ARG A 8 4.711 -14.772 -5.708 1.00 52.14 H new ATOM 0 HG2 ARG A 8 2.920 -17.011 -6.507 1.00 45.54 H new ATOM 0 HG3 ARG A 8 3.791 -16.290 -7.846 1.00 45.54 H new ATOM 0 HD2 ARG A 8 5.103 -18.144 -7.048 1.00 12.42 H new ATOM 0 HD3 ARG A 8 5.952 -16.675 -6.609 1.00 12.42 H new ATOM 0 HE ARG A 8 4.300 -17.496 -4.420 1.00 50.40 H new ATOM 0 HH11 ARG A 8 7.220 -18.580 -6.127 1.00 22.10 H new ATOM 0 HH12 ARG A 8 7.930 -19.285 -4.671 1.00 22.10 H new ATOM 0 HH21 ARG A 8 5.265 -18.393 -2.575 1.00 11.31 H new ATOM 0 HH22 ARG A 8 6.842 -19.181 -2.693 1.00 11.31 H new ATOM 70 N CYS A 9 3.840 -14.652 -2.831 1.00 1.14 N ATOM 71 CA CYS A 9 4.515 -15.017 -1.647 1.00 54.04 C ATOM 72 C CYS A 9 3.674 -14.663 -0.427 1.00 44.22 C ATOM 73 O CYS A 9 4.146 -14.708 0.705 1.00 64.35 O ATOM 74 CB CYS A 9 5.852 -14.326 -1.675 1.00 52.54 C ATOM 75 SG CYS A 9 6.703 -14.642 -3.273 1.00 1.01 S ATOM 0 H CYS A 9 3.804 -13.646 -2.997 1.00 1.14 H new ATOM 0 HA CYS A 9 4.676 -16.093 -1.582 1.00 54.04 H new ATOM 0 HB2 CYS A 9 5.717 -13.254 -1.533 1.00 52.54 H new ATOM 0 HB3 CYS A 9 6.470 -14.682 -0.850 1.00 52.54 H new ATOM 144 N TRP A 21 5.551 -10.518 -12.320 1.00 44.31 N ATOM 145 CA TRP A 21 6.861 -10.672 -12.871 1.00 54.01 C ATOM 146 C TRP A 21 7.387 -12.099 -12.664 1.00 2.12 C ATOM 147 O TRP A 21 7.131 -13.000 -13.475 1.00 60.23 O ATOM 148 CB TRP A 21 7.867 -9.614 -12.365 1.00 25.04 C ATOM 149 CG TRP A 21 7.717 -8.313 -13.062 1.00 62.55 C ATOM 150 CD1 TRP A 21 6.948 -7.259 -12.689 1.00 60.54 C ATOM 151 CD2 TRP A 21 8.362 -7.942 -14.271 1.00 73.12 C ATOM 152 NE1 TRP A 21 7.017 -6.269 -13.606 1.00 44.43 N ATOM 153 CE2 TRP A 21 7.914 -6.660 -14.601 1.00 65.33 C ATOM 154 CE3 TRP A 21 9.277 -8.584 -15.117 1.00 13.32 C ATOM 155 CZ2 TRP A 21 8.357 -6.003 -15.750 1.00 63.25 C ATOM 156 CZ3 TRP A 21 9.712 -7.928 -16.247 1.00 15.11 C ATOM 157 CH2 TRP A 21 9.251 -6.649 -16.554 1.00 22.41 C ATOM 0 HA TRP A 21 6.763 -10.499 -13.943 1.00 54.01 H new ATOM 0 HB2 TRP A 21 7.728 -9.467 -11.294 1.00 25.04 H new ATOM 0 HB3 TRP A 21 8.882 -9.984 -12.507 1.00 25.04 H new ATOM 0 HD1 TRP A 21 6.361 -7.217 -11.783 1.00 60.54 H new ATOM 0 HE1 TRP A 21 6.503 -5.389 -13.576 1.00 44.43 H new ATOM 0 HE3 TRP A 21 9.635 -9.577 -14.886 1.00 13.32 H new ATOM 0 HZ2 TRP A 21 8.003 -5.013 -15.996 1.00 63.25 H new ATOM 0 HZ3 TRP A 21 10.420 -8.411 -16.904 1.00 15.11 H new ATOM 0 HH2 TRP A 21 9.609 -6.159 -17.447 1.00 22.41 H new ATOM 158 N ARG A 22 8.163 -12.293 -11.638 1.00 5.02 N ATOM 159 CA ARG A 22 8.650 -13.617 -11.238 1.00 54.14 C ATOM 160 C ARG A 22 8.357 -13.810 -9.776 1.00 31.21 C ATOM 161 O ARG A 22 8.754 -14.827 -9.182 1.00 4.24 O ATOM 162 CB ARG A 22 10.177 -13.814 -11.425 1.00 73.41 C ATOM 163 CG ARG A 22 10.710 -14.354 -12.782 1.00 20.42 C ATOM 164 CD ARG A 22 10.865 -13.323 -13.910 1.00 35.11 C ATOM 165 NE ARG A 22 9.609 -12.944 -14.533 1.00 41.21 N ATOM 166 CZ ARG A 22 9.475 -12.276 -15.687 1.00 70.24 C ATOM 167 NH1 ARG A 22 10.549 -11.951 -16.427 1.00 3.23 N ATOM 168 NH2 ARG A 22 8.248 -11.954 -16.110 1.00 23.02 N ATOM 0 H ARG A 22 8.490 -11.538 -11.036 1.00 5.02 H new ATOM 0 HA ARG A 22 8.142 -14.336 -11.881 1.00 54.14 H new ATOM 0 HB2 ARG A 22 10.657 -12.852 -11.243 1.00 73.41 H new ATOM 0 HB3 ARG A 22 10.519 -14.494 -10.644 1.00 73.41 H new ATOM 0 HG2 ARG A 22 11.680 -14.819 -12.608 1.00 20.42 H new ATOM 0 HG3 ARG A 22 10.037 -15.139 -13.126 1.00 20.42 H new ATOM 0 HD2 ARG A 22 11.346 -12.430 -13.510 1.00 35.11 H new ATOM 0 HD3 ARG A 22 11.530 -13.729 -14.672 1.00 35.11 H new ATOM 0 HE ARG A 22 8.752 -13.210 -14.049 1.00 41.21 H new ATOM 0 HH11 ARG A 22 11.483 -12.213 -16.113 1.00 3.23 H new ATOM 0 HH12 ARG A 22 10.430 -11.442 -17.303 1.00 3.23 H new ATOM 0 HH21 ARG A 22 7.432 -12.217 -15.557 1.00 23.02 H new ATOM 0 HH22 ARG A 22 8.128 -11.446 -16.986 1.00 23.02 H new ATOM 169 N SER A 23 7.647 -12.842 -9.217 1.00 44.03 N ATOM 170 CA SER A 23 7.453 -12.641 -7.805 1.00 25.15 C ATOM 171 C SER A 23 8.803 -12.455 -7.173 1.00 64.32 C ATOM 172 O SER A 23 9.446 -11.430 -7.376 1.00 0.21 O ATOM 173 CB SER A 23 6.571 -13.706 -7.111 1.00 52.04 C ATOM 174 OG SER A 23 7.107 -15.028 -7.208 1.00 52.13 O ATOM 0 H SER A 23 7.166 -12.139 -9.778 1.00 44.03 H new ATOM 0 HA SER A 23 6.859 -11.738 -7.662 1.00 25.15 H new ATOM 0 HB2 SER A 23 6.455 -13.444 -6.059 1.00 52.04 H new ATOM 0 HB3 SER A 23 5.576 -13.690 -7.555 1.00 52.04 H new ATOM 0 HG SER A 23 7.875 -15.026 -7.817 1.00 52.13 H new ATOM 175 N CYS A 24 9.263 -13.457 -6.501 1.00 40.13 N ATOM 176 CA CYS A 24 10.623 -13.464 -6.020 1.00 41.32 C ATOM 177 C CYS A 24 11.022 -14.830 -5.574 1.00 10.14 C ATOM 178 O CYS A 24 12.032 -15.351 -6.014 1.00 14.34 O ATOM 179 CB CYS A 24 10.871 -12.442 -4.920 1.00 52.32 C ATOM 180 SG CYS A 24 12.564 -12.448 -4.315 1.00 71.42 S ATOM 0 H CYS A 24 8.722 -14.290 -6.267 1.00 40.13 H new ATOM 0 HA CYS A 24 11.250 -13.171 -6.862 1.00 41.32 H new ATOM 0 HB2 CYS A 24 10.630 -11.448 -5.296 1.00 52.32 H new ATOM 0 HB3 CYS A 24 10.194 -12.641 -4.089 1.00 52.32 H new ATOM 181 N ASP A 25 10.199 -15.443 -4.746 1.00 3.12 N ATOM 182 CA ASP A 25 10.491 -16.771 -4.215 1.00 64.02 C ATOM 183 C ASP A 25 10.725 -17.808 -5.325 1.00 35.51 C ATOM 184 O ASP A 25 11.618 -18.650 -5.216 1.00 52.31 O ATOM 185 CB ASP A 25 9.398 -17.224 -3.257 1.00 5.20 C ATOM 186 CG ASP A 25 9.631 -18.618 -2.739 1.00 63.14 C ATOM 187 OD1 ASP A 25 10.514 -18.802 -1.891 1.00 14.02 O ATOM 188 OD2 ASP A 25 8.925 -19.558 -3.181 1.00 51.55 O ATOM 0 H ASP A 25 9.318 -15.045 -4.422 1.00 3.12 H new ATOM 0 HA ASP A 25 11.425 -16.695 -3.658 1.00 64.02 H new ATOM 0 HB2 ASP A 25 9.345 -16.531 -2.417 1.00 5.20 H new ATOM 0 HB3 ASP A 25 8.434 -17.184 -3.765 1.00 5.20 H new ATOM 189 N SER A 26 9.971 -17.702 -6.418 1.00 51.53 N ATOM 190 CA SER A 26 10.139 -18.616 -7.529 1.00 14.33 C ATOM 191 C SER A 26 11.469 -18.327 -8.230 1.00 32.40 C ATOM 192 O SER A 26 12.245 -19.236 -8.514 1.00 54.33 O ATOM 193 CB SER A 26 8.968 -18.470 -8.497 1.00 61.11 C ATOM 194 OG SER A 26 7.731 -18.690 -7.823 1.00 2.40 O ATOM 0 H SER A 26 9.246 -16.997 -6.551 1.00 51.53 H new ATOM 0 HA SER A 26 10.155 -19.643 -7.164 1.00 14.33 H new ATOM 0 HB2 SER A 26 8.976 -17.473 -8.938 1.00 61.11 H new ATOM 0 HB3 SER A 26 9.074 -19.182 -9.315 1.00 61.11 H new ATOM 0 HG SER A 26 6.991 -18.591 -8.457 1.00 2.40 H new ATOM 195 N TYR A 27 11.722 -17.048 -8.453 1.00 55.42 N ATOM 196 CA TYR A 27 12.946 -16.554 -9.069 1.00 73.24 C ATOM 197 C TYR A 27 14.152 -17.029 -8.285 1.00 53.53 C ATOM 198 O TYR A 27 15.045 -17.648 -8.827 1.00 52.14 O ATOM 199 CB TYR A 27 12.880 -15.044 -9.057 1.00 45.23 C ATOM 200 CG TYR A 27 14.029 -14.309 -9.714 1.00 33.23 C ATOM 201 CD1 TYR A 27 14.203 -14.372 -11.082 1.00 2.45 C ATOM 202 CD2 TYR A 27 14.947 -13.580 -8.968 1.00 41.13 C ATOM 203 CE1 TYR A 27 15.251 -13.742 -11.696 1.00 20.32 C ATOM 204 CE2 TYR A 27 16.002 -12.933 -9.577 1.00 70.41 C ATOM 205 CZ TYR A 27 16.148 -13.020 -10.945 1.00 44.31 C ATOM 206 OH TYR A 27 17.213 -12.395 -11.563 1.00 41.43 O ATOM 0 H TYR A 27 11.068 -16.306 -8.206 1.00 55.42 H new ATOM 0 HA TYR A 27 13.040 -16.926 -10.089 1.00 73.24 H new ATOM 0 HB2 TYR A 27 11.956 -14.740 -9.548 1.00 45.23 H new ATOM 0 HB3 TYR A 27 12.813 -14.714 -8.020 1.00 45.23 H new ATOM 0 HD1 TYR A 27 13.498 -14.930 -11.680 1.00 2.45 H new ATOM 0 HD2 TYR A 27 14.833 -13.519 -7.896 1.00 41.13 H new ATOM 0 HE1 TYR A 27 15.373 -13.812 -12.767 1.00 20.32 H new ATOM 0 HE2 TYR A 27 16.706 -12.364 -8.988 1.00 70.41 H new ATOM 0 HH TYR A 27 17.752 -11.926 -10.892 1.00 41.43 H new ATOM 207 N CYS A 28 14.145 -16.750 -7.019 1.00 41.21 N ATOM 208 CA CYS A 28 15.176 -17.144 -6.117 1.00 45.22 C ATOM 209 C CYS A 28 15.460 -18.628 -6.150 1.00 52.33 C ATOM 210 O CYS A 28 16.617 -19.016 -6.237 1.00 40.31 O ATOM 211 CB CYS A 28 14.827 -16.672 -4.728 1.00 12.34 C ATOM 212 SG CYS A 28 14.935 -14.888 -4.579 1.00 11.05 S ATOM 0 H CYS A 28 13.394 -16.223 -6.572 1.00 41.21 H new ATOM 0 HA CYS A 28 16.103 -16.670 -6.439 1.00 45.22 H new ATOM 0 HB2 CYS A 28 13.817 -16.996 -4.478 1.00 12.34 H new ATOM 0 HB3 CYS A 28 15.499 -17.138 -4.007 1.00 12.34 H new ATOM 213 N LYS A 29 14.422 -19.445 -6.175 1.00 21.23 N ATOM 214 CA LYS A 29 14.603 -20.888 -6.137 1.00 34.51 C ATOM 215 C LYS A 29 15.174 -21.440 -7.429 1.00 51.32 C ATOM 216 O LYS A 29 16.023 -22.312 -7.415 1.00 31.55 O ATOM 217 CB LYS A 29 13.290 -21.561 -5.829 1.00 55.34 C ATOM 218 CG LYS A 29 12.903 -21.553 -4.370 1.00 12.41 C ATOM 219 CD LYS A 29 11.440 -21.871 -4.242 1.00 24.41 C ATOM 220 CE LYS A 29 11.037 -22.259 -2.818 1.00 32.43 C ATOM 221 NZ LYS A 29 11.363 -21.233 -1.814 1.00 14.42 N ATOM 0 H LYS A 29 13.450 -19.138 -6.221 1.00 21.23 H new ATOM 0 HA LYS A 29 15.326 -21.100 -5.350 1.00 34.51 H new ATOM 0 HB2 LYS A 29 12.503 -21.071 -6.402 1.00 55.34 H new ATOM 0 HB3 LYS A 29 13.338 -22.594 -6.172 1.00 55.34 H new ATOM 0 HG2 LYS A 29 13.495 -22.285 -3.821 1.00 12.41 H new ATOM 0 HG3 LYS A 29 13.115 -20.578 -3.931 1.00 12.41 H new ATOM 0 HD2 LYS A 29 10.856 -21.006 -4.556 1.00 24.41 H new ATOM 0 HD3 LYS A 29 11.190 -22.687 -4.920 1.00 24.41 H new ATOM 0 HE2 LYS A 29 9.965 -22.453 -2.793 1.00 32.43 H new ATOM 0 HE3 LYS A 29 11.536 -23.190 -2.549 1.00 32.43 H new ATOM 0 HZ1 LYS A 29 10.685 -21.289 -1.028 1.00 14.42 H new ATOM 0 HZ2 LYS A 29 12.325 -21.394 -1.453 1.00 14.42 H new ATOM 0 HZ3 LYS A 29 11.310 -20.291 -2.251 1.00 14.42 H new ATOM 222 N VAL A 30 14.720 -20.922 -8.529 1.00 20.10 N ATOM 223 CA VAL A 30 15.088 -21.391 -9.788 1.00 33.33 C ATOM 224 C VAL A 30 16.413 -20.768 -10.275 1.00 5.52 C ATOM 225 O VAL A 30 17.331 -21.474 -10.731 1.00 43.53 O ATOM 226 CB VAL A 30 13.935 -21.047 -10.741 1.00 21.30 C ATOM 227 CG1 VAL A 30 14.311 -21.313 -12.131 1.00 33.42 C ATOM 228 CG2 VAL A 30 12.679 -21.817 -10.361 1.00 13.34 C ATOM 0 H VAL A 30 14.066 -20.140 -8.554 1.00 20.10 H new ATOM 0 HA VAL A 30 15.263 -22.466 -9.752 1.00 33.33 H new ATOM 0 HB VAL A 30 13.722 -19.982 -10.649 1.00 21.30 H new ATOM 0 HG11 VAL A 30 13.478 -21.062 -12.788 1.00 33.42 H new ATOM 0 HG12 VAL A 30 15.178 -20.707 -12.396 1.00 33.42 H new ATOM 0 HG13 VAL A 30 14.558 -22.369 -12.246 1.00 33.42 H new ATOM 0 HG21 VAL A 30 11.873 -21.560 -11.048 1.00 13.34 H new ATOM 0 HG22 VAL A 30 12.877 -22.887 -10.418 1.00 13.34 H new ATOM 0 HG23 VAL A 30 12.386 -21.556 -9.344 1.00 13.34 H new ATOM 229 N CYS A 31 16.521 -19.479 -10.138 1.00 63.40 N ATOM 230 CA CYS A 31 17.618 -18.723 -10.692 1.00 73.40 C ATOM 231 C CYS A 31 18.867 -18.762 -9.836 1.00 14.41 C ATOM 232 O CYS A 31 19.868 -19.338 -10.231 1.00 70.22 O ATOM 233 CB CYS A 31 17.144 -17.307 -10.972 1.00 40.01 C ATOM 234 SG CYS A 31 15.575 -17.291 -11.889 1.00 31.15 S ATOM 0 H CYS A 31 15.842 -18.910 -9.632 1.00 63.40 H new ATOM 0 HA CYS A 31 17.921 -19.191 -11.628 1.00 73.40 H new ATOM 0 HB2 CYS A 31 17.020 -16.772 -10.030 1.00 40.01 H new ATOM 0 HB3 CYS A 31 17.905 -16.775 -11.543 1.00 40.01 H new ATOM 235 N PHE A 32 18.800 -18.227 -8.654 1.00 42.02 N ATOM 236 CA PHE A 32 19.964 -18.153 -7.792 1.00 53.44 C ATOM 237 C PHE A 32 19.980 -19.325 -6.844 1.00 74.01 C ATOM 238 O PHE A 32 20.784 -19.379 -5.921 1.00 65.34 O ATOM 239 CB PHE A 32 19.959 -16.841 -7.018 1.00 12.00 C ATOM 240 CG PHE A 32 20.083 -15.622 -7.881 1.00 1.44 C ATOM 241 CD1 PHE A 32 18.975 -15.072 -8.502 1.00 15.21 C ATOM 242 CD2 PHE A 32 21.316 -15.019 -8.065 1.00 32.41 C ATOM 243 CE1 PHE A 32 19.101 -13.950 -9.294 1.00 25.44 C ATOM 244 CE2 PHE A 32 21.445 -13.897 -8.855 1.00 12.13 C ATOM 245 CZ PHE A 32 20.335 -13.361 -9.470 1.00 1.14 C ATOM 0 H PHE A 32 17.950 -17.830 -8.253 1.00 42.02 H new ATOM 0 HA PHE A 32 20.864 -18.190 -8.406 1.00 53.44 H new ATOM 0 HB2 PHE A 32 19.035 -16.774 -6.443 1.00 12.00 H new ATOM 0 HB3 PHE A 32 20.780 -16.851 -6.301 1.00 12.00 H new ATOM 0 HD1 PHE A 32 18.004 -15.525 -8.365 1.00 15.21 H new ATOM 0 HD2 PHE A 32 22.189 -15.434 -7.583 1.00 32.41 H new ATOM 0 HE1 PHE A 32 18.231 -13.532 -9.778 1.00 25.44 H new ATOM 0 HE2 PHE A 32 22.414 -13.439 -8.991 1.00 12.13 H new ATOM 0 HZ PHE A 32 20.431 -12.481 -10.089 1.00 1.14 H new ATOM 246 N LYS A 33 19.089 -20.280 -7.130 1.00 2.13 N ATOM 247 CA LYS A 33 18.851 -21.478 -6.350 1.00 31.24 C ATOM 248 C LYS A 33 18.927 -21.248 -4.840 1.00 2.41 C ATOM 249 O LYS A 33 19.413 -22.068 -4.062 1.00 74.13 O ATOM 250 CB LYS A 33 19.659 -22.630 -6.940 1.00 14.11 C ATOM 251 CG LYS A 33 18.978 -23.099 -8.241 1.00 43.34 C ATOM 252 CD LYS A 33 19.856 -23.893 -9.198 1.00 74.54 C ATOM 253 CE LYS A 33 20.765 -22.991 -10.048 1.00 35.41 C ATOM 254 NZ LYS A 33 20.012 -21.983 -10.850 1.00 30.40 N ATOM 0 H LYS A 33 18.490 -20.227 -7.954 1.00 2.13 H new ATOM 0 HA LYS A 33 17.810 -21.789 -6.437 1.00 31.24 H new ATOM 0 HB2 LYS A 33 20.681 -22.309 -7.143 1.00 14.11 H new ATOM 0 HB3 LYS A 33 19.719 -23.453 -6.228 1.00 14.11 H new ATOM 0 HG2 LYS A 33 18.115 -23.710 -7.977 1.00 43.34 H new ATOM 0 HG3 LYS A 33 18.599 -22.223 -8.767 1.00 43.34 H new ATOM 0 HD2 LYS A 33 20.471 -24.590 -8.629 1.00 74.54 H new ATOM 0 HD3 LYS A 33 19.224 -24.490 -9.856 1.00 74.54 H new ATOM 0 HE2 LYS A 33 21.467 -22.474 -9.393 1.00 35.41 H new ATOM 0 HE3 LYS A 33 21.356 -23.613 -10.721 1.00 35.41 H new ATOM 0 HZ1 LYS A 33 20.320 -22.029 -11.842 1.00 30.40 H new ATOM 0 HZ2 LYS A 33 18.993 -22.185 -10.794 1.00 30.40 H new ATOM 0 HZ3 LYS A 33 20.197 -21.031 -10.474 1.00 30.40 H new ATOM 255 N ALA A 34 18.345 -20.113 -4.472 1.00 43.42 N ATOM 256 CA ALA A 34 18.253 -19.592 -3.135 1.00 71.21 C ATOM 257 C ALA A 34 17.200 -20.338 -2.382 1.00 74.43 C ATOM 258 O ALA A 34 16.498 -21.181 -2.951 1.00 53.53 O ATOM 259 CB ALA A 34 17.919 -18.102 -3.207 1.00 74.23 C ATOM 0 H ALA A 34 17.898 -19.500 -5.154 1.00 43.42 H new ATOM 0 HA ALA A 34 19.202 -19.717 -2.613 1.00 71.21 H new ATOM 0 HB1 ALA A 34 17.847 -17.696 -2.198 1.00 74.23 H new ATOM 0 HB2 ALA A 34 18.704 -17.579 -3.753 1.00 74.23 H new ATOM 0 HB3 ALA A 34 16.968 -17.967 -3.721 1.00 74.23 H new ATOM 260 N ASP A 35 17.055 -20.048 -1.118 1.00 61.13 N ATOM 261 CA ASP A 35 16.142 -20.814 -0.345 1.00 32.41 C ATOM 262 C ASP A 35 14.779 -20.227 -0.485 1.00 64.11 C ATOM 263 O ASP A 35 13.798 -20.933 -0.717 1.00 2.11 O ATOM 264 CB ASP A 35 16.557 -20.899 1.103 1.00 34.31 C ATOM 265 CG ASP A 35 15.862 -22.033 1.793 1.00 34.13 C ATOM 266 OD1 ASP A 35 14.761 -21.825 2.345 1.00 54.34 O ATOM 267 OD2 ASP A 35 16.425 -23.136 1.788 1.00 74.31 O ATOM 0 H ASP A 35 17.547 -19.306 -0.620 1.00 61.13 H new ATOM 0 HA ASP A 35 16.138 -21.837 -0.720 1.00 32.41 H new ATOM 0 HB2 ASP A 35 17.636 -21.035 1.169 1.00 34.31 H new ATOM 0 HB3 ASP A 35 16.322 -19.962 1.608 1.00 34.31 H new ATOM 268 N ARG A 36 14.708 -18.912 -0.402 1.00 43.31 N ATOM 269 CA ARG A 36 13.451 -18.246 -0.570 1.00 3.34 C ATOM 270 C ARG A 36 13.722 -16.850 -1.026 1.00 55.13 C ATOM 271 O ARG A 36 14.904 -16.457 -1.127 1.00 63.14 O ATOM 272 CB ARG A 36 12.569 -18.264 0.718 1.00 44.52 C ATOM 273 CG ARG A 36 13.071 -17.438 1.907 1.00 63.14 C ATOM 274 CD ARG A 36 14.280 -18.032 2.623 1.00 12.52 C ATOM 275 NE ARG A 36 14.057 -19.387 3.132 1.00 73.02 N ATOM 276 CZ ARG A 36 13.819 -19.736 4.400 1.00 63.52 C ATOM 277 NH1 ARG A 36 13.559 -18.811 5.337 1.00 74.02 N ATOM 278 NH2 ARG A 36 13.836 -21.025 4.713 1.00 15.22 N ATOM 0 H ARG A 36 15.502 -18.298 -0.221 1.00 43.31 H new ATOM 0 HA ARG A 36 12.870 -18.785 -1.319 1.00 3.34 H new ATOM 0 HB2 ARG A 36 11.573 -17.909 0.453 1.00 44.52 H new ATOM 0 HB3 ARG A 36 12.463 -19.299 1.043 1.00 44.52 H new ATOM 0 HG2 ARG A 36 13.327 -16.438 1.557 1.00 63.14 H new ATOM 0 HG3 ARG A 36 12.258 -17.326 2.625 1.00 63.14 H new ATOM 0 HD2 ARG A 36 15.127 -18.046 1.937 1.00 12.52 H new ATOM 0 HD3 ARG A 36 14.554 -17.382 3.454 1.00 12.52 H new ATOM 0 HE ARG A 36 14.086 -20.143 2.448 1.00 73.02 H new ATOM 0 HH11 ARG A 36 13.541 -17.822 5.086 1.00 74.02 H new ATOM 0 HH12 ARG A 36 13.380 -19.097 6.300 1.00 74.02 H new ATOM 0 HH21 ARG A 36 14.027 -21.722 3.993 1.00 15.22 H new ATOM 0 HH22 ARG A 36 13.658 -21.319 5.673 1.00 15.22 H new ATOM 279 N GLY A 37 12.691 -16.117 -1.302 1.00 32.11 N ATOM 280 CA GLY A 37 12.861 -14.778 -1.740 1.00 32.31 C ATOM 281 C GLY A 37 11.874 -13.856 -1.105 1.00 0.52 C ATOM 282 O GLY A 37 10.817 -14.298 -0.643 1.00 61.31 O ATOM 0 H GLY A 37 11.722 -16.428 -1.230 1.00 32.11 H new ATOM 0 HA2 GLY A 37 13.872 -14.445 -1.506 1.00 32.31 H new ATOM 0 HA3 GLY A 37 12.754 -14.734 -2.824 1.00 32.31 H new ATOM 283 N GLU A 38 12.200 -12.590 -1.079 1.00 52.35 N ATOM 284 CA GLU A 38 11.313 -11.595 -0.536 1.00 23.15 C ATOM 285 C GLU A 38 10.589 -10.895 -1.660 1.00 3.14 C ATOM 286 O GLU A 38 11.172 -10.110 -2.416 1.00 52.44 O ATOM 287 CB GLU A 38 12.060 -10.556 0.298 1.00 61.22 C ATOM 288 CG GLU A 38 12.706 -11.083 1.563 1.00 50.22 C ATOM 289 CD GLU A 38 13.371 -9.973 2.339 1.00 21.20 C ATOM 290 OE1 GLU A 38 12.678 -9.231 3.050 1.00 14.35 O ATOM 291 OE2 GLU A 38 14.596 -9.778 2.192 1.00 70.12 O ATOM 0 H GLU A 38 13.083 -12.221 -1.432 1.00 52.35 H new ATOM 0 HA GLU A 38 10.605 -12.107 0.116 1.00 23.15 H new ATOM 0 HB2 GLU A 38 12.833 -10.103 -0.323 1.00 61.22 H new ATOM 0 HB3 GLU A 38 11.363 -9.763 0.569 1.00 61.22 H new ATOM 0 HG2 GLU A 38 11.952 -11.565 2.186 1.00 50.22 H new ATOM 0 HG3 GLU A 38 13.443 -11.844 1.308 1.00 50.22 H new ATOM 292 N CYS A 39 9.340 -11.208 -1.780 1.00 11.00 N ATOM 293 CA CYS A 39 8.461 -10.605 -2.748 1.00 64.51 C ATOM 294 C CYS A 39 7.773 -9.506 -2.005 1.00 55.22 C ATOM 295 O CYS A 39 6.797 -9.745 -1.317 1.00 35.15 O ATOM 296 CB CYS A 39 7.444 -11.656 -3.182 1.00 34.32 C ATOM 297 SG CYS A 39 8.206 -13.309 -3.373 1.00 21.10 S ATOM 0 H CYS A 39 8.884 -11.908 -1.195 1.00 11.00 H new ATOM 0 HA CYS A 39 8.977 -10.233 -3.633 1.00 64.51 H new ATOM 0 HB2 CYS A 39 6.641 -11.710 -2.446 1.00 34.32 H new ATOM 0 HB3 CYS A 39 6.991 -11.354 -4.126 1.00 34.32 H new ATOM 298 N TYR A 40 8.322 -8.336 -2.062 1.00 72.51 N ATOM 299 CA TYR A 40 7.854 -7.260 -1.231 1.00 32.24 C ATOM 300 C TYR A 40 7.851 -6.000 -2.034 1.00 63.54 C ATOM 301 O TYR A 40 8.567 -5.927 -3.019 1.00 55.12 O ATOM 302 CB TYR A 40 8.826 -7.089 -0.031 1.00 53.14 C ATOM 303 CG TYR A 40 10.156 -6.385 -0.398 1.00 31.41 C ATOM 304 CD1 TYR A 40 10.998 -6.936 -1.354 1.00 42.12 C ATOM 305 CD2 TYR A 40 10.586 -5.213 0.248 1.00 3.45 C ATOM 306 CE1 TYR A 40 12.213 -6.357 -1.661 1.00 32.22 C ATOM 307 CE2 TYR A 40 11.797 -4.639 -0.060 1.00 52.00 C ATOM 308 CZ TYR A 40 12.607 -5.212 -1.010 1.00 21.13 C ATOM 309 OH TYR A 40 13.825 -4.624 -1.325 1.00 13.34 O ATOM 0 H TYR A 40 9.099 -8.094 -2.677 1.00 72.51 H new ATOM 0 HA TYR A 40 6.849 -7.477 -0.868 1.00 32.24 H new ATOM 0 HB2 TYR A 40 8.326 -6.516 0.750 1.00 53.14 H new ATOM 0 HB3 TYR A 40 9.049 -8.071 0.387 1.00 53.14 H new ATOM 0 HD1 TYR A 40 10.696 -7.836 -1.868 1.00 42.12 H new ATOM 0 HD2 TYR A 40 9.956 -4.757 0.997 1.00 3.45 H new ATOM 0 HE1 TYR A 40 12.852 -6.802 -2.410 1.00 32.22 H new ATOM 0 HE2 TYR A 40 12.111 -3.738 0.445 1.00 52.00 H new ATOM 0 HH TYR A 40 13.851 -3.713 -0.965 1.00 13.34 H new ATOM 310 N ASP A 41 7.083 -5.029 -1.606 1.00 12.22 N ATOM 311 CA ASP A 41 7.057 -3.723 -2.245 1.00 34.11 C ATOM 312 C ASP A 41 8.419 -3.063 -2.209 1.00 14.11 C ATOM 313 O ASP A 41 8.976 -2.834 -1.130 1.00 72.33 O ATOM 314 CB ASP A 41 6.067 -2.771 -1.565 1.00 30.04 C ATOM 315 CG ASP A 41 4.626 -2.932 -1.987 1.00 22.14 C ATOM 316 OD1 ASP A 41 4.250 -2.393 -3.035 1.00 24.31 O ATOM 317 OD2 ASP A 41 3.814 -3.506 -1.259 1.00 33.10 O ATOM 0 H ASP A 41 6.456 -5.115 -0.806 1.00 12.22 H new ATOM 0 HA ASP A 41 6.749 -3.904 -3.275 1.00 34.11 H new ATOM 0 HB2 ASP A 41 6.131 -2.916 -0.487 1.00 30.04 H new ATOM 0 HB3 ASP A 41 6.376 -1.746 -1.768 1.00 30.04 H new ATOM 318 N SER A 42 8.977 -2.828 -3.380 1.00 65.15 N ATOM 319 CA SER A 42 10.203 -2.048 -3.527 1.00 50.41 C ATOM 320 C SER A 42 10.134 -0.698 -2.727 1.00 2.12 C ATOM 321 O SER A 42 9.097 -0.062 -2.680 1.00 41.44 O ATOM 322 CB SER A 42 10.393 -1.731 -5.001 1.00 62.12 C ATOM 323 OG SER A 42 10.474 -2.905 -5.764 1.00 12.33 O ATOM 0 H SER A 42 8.597 -3.171 -4.262 1.00 65.15 H new ATOM 0 HA SER A 42 11.034 -2.633 -3.133 1.00 50.41 H new ATOM 0 HB2 SER A 42 9.562 -1.120 -5.355 1.00 62.12 H new ATOM 0 HB3 SER A 42 11.301 -1.143 -5.136 1.00 62.12 H new ATOM 0 HG SER A 42 9.578 -3.289 -5.870 1.00 12.33 H new ATOM 324 N PRO A 43 11.262 -0.225 -2.131 1.00 24.11 N ATOM 325 CA PRO A 43 11.287 1.034 -1.333 1.00 2.00 C ATOM 326 C PRO A 43 11.114 2.314 -2.188 1.00 51.03 C ATOM 327 O PRO A 43 11.111 3.421 -1.676 1.00 30.30 O ATOM 328 CB PRO A 43 12.686 1.019 -0.684 1.00 3.04 C ATOM 329 CG PRO A 43 13.197 -0.371 -0.871 1.00 30.54 C ATOM 330 CD PRO A 43 12.581 -0.872 -2.141 1.00 55.41 C ATOM 0 HA PRO A 43 10.459 1.064 -0.624 1.00 2.00 H new ATOM 0 HB2 PRO A 43 13.346 1.747 -1.157 1.00 3.04 H new ATOM 0 HB3 PRO A 43 12.631 1.278 0.373 1.00 3.04 H new ATOM 0 HG2 PRO A 43 14.285 -0.381 -0.935 1.00 30.54 H new ATOM 0 HG3 PRO A 43 12.922 -1.004 -0.028 1.00 30.54 H new ATOM 0 HD2 PRO A 43 13.166 -0.588 -3.016 1.00 55.41 H new ATOM 0 HD3 PRO A 43 12.500 -1.959 -2.152 1.00 55.41 H new ATOM 331 N SER A 44 10.990 2.136 -3.477 1.00 11.24 N ATOM 332 CA SER A 44 10.803 3.224 -4.421 1.00 53.53 C ATOM 333 C SER A 44 9.359 3.181 -4.952 1.00 4.22 C ATOM 334 O SER A 44 9.040 3.741 -5.999 1.00 33.22 O ATOM 335 CB SER A 44 11.803 3.041 -5.557 1.00 13.24 C ATOM 336 OG SER A 44 13.111 2.865 -5.022 1.00 50.15 O ATOM 0 H SER A 44 11.016 1.216 -3.916 1.00 11.24 H new ATOM 0 HA SER A 44 10.968 4.191 -3.946 1.00 53.53 H new ATOM 0 HB2 SER A 44 11.527 2.177 -6.161 1.00 13.24 H new ATOM 0 HB3 SER A 44 11.783 3.909 -6.215 1.00 13.24 H new ATOM 0 HG SER A 44 13.751 2.746 -5.755 1.00 50.15 H new ATOM 337 N LEU A 45 8.521 2.490 -4.203 1.00 24.13 N ATOM 338 CA LEU A 45 7.144 2.212 -4.552 1.00 60.42 C ATOM 339 C LEU A 45 6.318 3.472 -4.814 1.00 13.25 C ATOM 340 O LEU A 45 6.240 4.373 -3.986 1.00 31.51 O ATOM 341 CB LEU A 45 6.502 1.388 -3.439 1.00 45.21 C ATOM 342 CG LEU A 45 5.662 0.196 -3.876 1.00 20.54 C ATOM 343 CD1 LEU A 45 4.450 0.629 -4.666 1.00 72.35 C ATOM 344 CD2 LEU A 45 6.515 -0.777 -4.683 1.00 55.23 C ATOM 0 H LEU A 45 8.792 2.093 -3.303 1.00 24.13 H new ATOM 0 HA LEU A 45 7.155 1.654 -5.488 1.00 60.42 H new ATOM 0 HB2 LEU A 45 7.293 1.026 -2.783 1.00 45.21 H new ATOM 0 HB3 LEU A 45 5.872 2.050 -2.844 1.00 45.21 H new ATOM 0 HG LEU A 45 5.301 -0.309 -2.980 1.00 20.54 H new ATOM 0 HD11 LEU A 45 3.875 -0.249 -4.961 1.00 72.35 H new ATOM 0 HD12 LEU A 45 3.829 1.280 -4.051 1.00 72.35 H new ATOM 0 HD13 LEU A 45 4.770 1.169 -5.557 1.00 72.35 H new ATOM 0 HD21 LEU A 45 5.905 -1.626 -4.991 1.00 55.23 H new ATOM 0 HD22 LEU A 45 6.906 -0.272 -5.566 1.00 55.23 H new ATOM 0 HD23 LEU A 45 7.344 -1.129 -4.069 1.00 55.23 H new ATOM 345 N ASN A 46 5.699 3.499 -5.977 1.00 14.43 N ATOM 346 CA ASN A 46 4.818 4.585 -6.376 1.00 5.02 C ATOM 347 C ASN A 46 3.766 3.989 -7.327 1.00 54.33 C ATOM 348 O ASN A 46 3.238 4.644 -8.229 1.00 4.10 O ATOM 349 CB ASN A 46 5.658 5.684 -7.085 1.00 63.30 C ATOM 350 CG ASN A 46 4.913 7.007 -7.293 1.00 43.42 C ATOM 351 OD1 ASN A 46 4.278 7.241 -8.326 1.00 62.34 O ATOM 352 ND2 ASN A 46 4.995 7.881 -6.320 1.00 4.42 N ATOM 0 H ASN A 46 5.792 2.764 -6.679 1.00 14.43 H new ATOM 0 HA ASN A 46 4.323 5.042 -5.519 1.00 5.02 H new ATOM 0 HB2 ASN A 46 6.556 5.874 -6.498 1.00 63.30 H new ATOM 0 HB3 ASN A 46 5.984 5.307 -8.054 1.00 63.30 H new ATOM 0 HD21 ASN A 46 4.527 8.783 -6.404 1.00 4.42 H new ATOM 0 HD22 ASN A 46 5.527 7.659 -5.479 1.00 4.42 H new ATOM 353 N CYS A 47 3.416 2.744 -7.105 1.00 60.11 N ATOM 354 CA CYS A 47 2.526 2.089 -8.018 1.00 11.52 C ATOM 355 C CYS A 47 1.204 1.679 -7.336 1.00 22.51 C ATOM 356 O CYS A 47 1.202 0.991 -6.317 1.00 42.50 O ATOM 357 CB CYS A 47 3.209 0.849 -8.680 1.00 42.14 C ATOM 358 SG CYS A 47 2.908 -0.761 -7.854 1.00 41.32 S ATOM 0 H CYS A 47 3.729 2.179 -6.316 1.00 60.11 H new ATOM 0 HA CYS A 47 2.286 2.808 -8.801 1.00 11.52 H new ATOM 0 HB2 CYS A 47 2.866 0.777 -9.712 1.00 42.14 H new ATOM 0 HB3 CYS A 47 4.284 1.024 -8.713 1.00 42.14 H new ATOM 359 N PRO A 48 0.070 2.192 -7.813 1.00 64.30 N ATOM 360 CA PRO A 48 -1.228 1.653 -7.462 1.00 30.35 C ATOM 361 C PRO A 48 -1.609 0.606 -8.521 1.00 21.52 C ATOM 362 O PRO A 48 -2.375 0.878 -9.445 1.00 62.40 O ATOM 363 CB PRO A 48 -2.171 2.873 -7.529 1.00 65.55 C ATOM 364 CG PRO A 48 -1.352 3.999 -8.104 1.00 45.24 C ATOM 365 CD PRO A 48 -0.065 3.401 -8.612 1.00 53.13 C ATOM 0 HA PRO A 48 -1.265 1.171 -6.485 1.00 30.35 H new ATOM 0 HB2 PRO A 48 -3.038 2.662 -8.155 1.00 65.55 H new ATOM 0 HB3 PRO A 48 -2.547 3.130 -6.539 1.00 65.55 H new ATOM 0 HG2 PRO A 48 -1.892 4.493 -8.912 1.00 45.24 H new ATOM 0 HG3 PRO A 48 -1.151 4.755 -7.345 1.00 45.24 H new ATOM 0 HD2 PRO A 48 -0.117 3.177 -9.678 1.00 53.13 H new ATOM 0 HD3 PRO A 48 0.778 4.076 -8.468 1.00 53.13 H new ATOM 366 N HIS A 49 -0.948 -0.555 -8.448 1.00 51.24 N ATOM 367 CA HIS A 49 -1.096 -1.626 -9.450 1.00 71.40 C ATOM 368 C HIS A 49 -0.534 -1.246 -10.834 1.00 44.11 C ATOM 369 O HIS A 49 -0.684 -1.944 -11.826 1.00 1.03 O ATOM 370 CB HIS A 49 -2.491 -2.344 -9.394 1.00 54.23 C ATOM 371 CG HIS A 49 -3.093 -2.893 -10.676 1.00 70.44 C ATOM 372 ND1 HIS A 49 -2.872 -4.170 -11.153 1.00 21.13 N ATOM 373 CD2 HIS A 49 -3.935 -2.317 -11.570 1.00 4.14 C ATOM 374 CE1 HIS A 49 -3.536 -4.355 -12.263 1.00 21.25 C ATOM 375 NE2 HIS A 49 -4.194 -3.246 -12.545 1.00 61.14 N ATOM 0 H HIS A 49 -0.297 -0.782 -7.697 1.00 51.24 H new ATOM 0 HA HIS A 49 -0.429 -2.439 -9.162 1.00 71.40 H new ATOM 0 HB2 HIS A 49 -2.406 -3.172 -8.690 1.00 54.23 H new ATOM 0 HB3 HIS A 49 -3.206 -1.639 -8.971 1.00 54.23 H new ATOM 0 HD1 HIS A 49 -2.277 -4.867 -10.704 1.00 21.13 H new ATOM 0 HD2 HIS A 49 -4.329 -1.312 -11.523 1.00 4.14 H new ATOM 0 HE1 HIS A 49 -3.545 -5.261 -12.850 1.00 21.25 H new ATOM 376 N ARG A 50 0.253 -0.182 -10.845 1.00 22.31 N ATOM 377 CA ARG A 50 1.096 0.145 -12.002 1.00 75.34 C ATOM 378 C ARG A 50 2.395 -0.639 -11.805 1.00 40.34 C ATOM 379 O ARG A 50 3.487 -0.181 -12.106 1.00 61.34 O ATOM 380 CB ARG A 50 1.406 1.653 -12.090 1.00 43.43 C ATOM 381 CG ARG A 50 0.204 2.550 -12.339 1.00 23.23 C ATOM 382 CD ARG A 50 0.635 4.004 -12.576 1.00 51.51 C ATOM 383 NE ARG A 50 1.450 4.561 -11.465 1.00 54.04 N ATOM 384 CZ ARG A 50 1.943 5.820 -11.413 1.00 23.11 C ATOM 385 NH1 ARG A 50 1.704 6.681 -12.406 1.00 30.11 N ATOM 386 NH2 ARG A 50 2.672 6.205 -10.368 1.00 62.11 N ATOM 0 H ARG A 50 0.331 0.475 -10.069 1.00 22.31 H new ATOM 0 HA ARG A 50 0.583 -0.116 -12.928 1.00 75.34 H new ATOM 0 HB2 ARG A 50 1.884 1.964 -11.161 1.00 43.43 H new ATOM 0 HB3 ARG A 50 2.129 1.812 -12.890 1.00 43.43 H new ATOM 0 HG2 ARG A 50 -0.351 2.187 -13.204 1.00 23.23 H new ATOM 0 HG3 ARG A 50 -0.471 2.503 -11.485 1.00 23.23 H new ATOM 0 HD2 ARG A 50 1.208 4.060 -13.502 1.00 51.51 H new ATOM 0 HD3 ARG A 50 -0.253 4.622 -12.712 1.00 51.51 H new ATOM 0 HE ARG A 50 1.654 3.945 -10.678 1.00 54.04 H new ATOM 0 HH11 ARG A 50 1.147 6.391 -13.210 1.00 30.11 H new ATOM 0 HH12 ARG A 50 2.079 7.629 -12.361 1.00 30.11 H new ATOM 0 HH21 ARG A 50 2.858 5.551 -9.608 1.00 62.11 H new ATOM 0 HH22 ARG A 50 3.044 7.154 -10.328 1.00 62.11 H new ATOM 387 N LEU A 51 2.212 -1.851 -11.331 1.00 74.31 N ATOM 388 CA LEU A 51 3.245 -2.741 -10.948 1.00 13.02 C ATOM 389 C LEU A 51 3.903 -3.578 -12.086 1.00 33.14 C ATOM 390 O LEU A 51 4.776 -4.371 -11.787 1.00 42.42 O ATOM 391 CB LEU A 51 2.798 -3.586 -9.772 1.00 60.40 C ATOM 392 CG LEU A 51 1.575 -4.490 -9.946 1.00 31.51 C ATOM 393 CD1 LEU A 51 2.005 -5.808 -10.559 1.00 71.22 C ATOM 394 CD2 LEU A 51 0.802 -4.696 -8.600 1.00 62.10 C ATOM 0 H LEU A 51 1.281 -2.248 -11.202 1.00 74.31 H new ATOM 0 HA LEU A 51 4.072 -2.101 -10.640 1.00 13.02 H new ATOM 0 HB2 LEU A 51 3.637 -4.216 -9.479 1.00 60.40 H new ATOM 0 HB3 LEU A 51 2.597 -2.914 -8.938 1.00 60.40 H new ATOM 0 HG LEU A 51 0.874 -4.002 -10.623 1.00 31.51 H new ATOM 0 HD11 LEU A 51 1.135 -6.453 -10.683 1.00 71.22 H new ATOM 0 HD12 LEU A 51 2.463 -5.625 -11.531 1.00 71.22 H new ATOM 0 HD13 LEU A 51 2.727 -6.296 -9.904 1.00 71.22 H new ATOM 0 HD21 LEU A 51 -0.058 -5.344 -8.770 1.00 62.10 H new ATOM 0 HD22 LEU A 51 1.464 -5.157 -7.867 1.00 62.10 H new ATOM 0 HD23 LEU A 51 0.461 -3.731 -8.225 1.00 62.10 H new ATOM 395 N PRO A 52 3.474 -3.479 -13.402 1.00 70.20 N ATOM 396 CA PRO A 52 4.267 -3.918 -14.569 1.00 12.33 C ATOM 397 C PRO A 52 5.788 -3.640 -14.513 1.00 41.24 C ATOM 398 O PRO A 52 6.462 -3.885 -15.468 1.00 31.33 O ATOM 399 CB PRO A 52 3.660 -3.118 -15.689 1.00 3.12 C ATOM 400 CG PRO A 52 2.219 -3.104 -15.377 1.00 24.13 C ATOM 401 CD PRO A 52 2.117 -3.153 -13.870 1.00 4.15 C ATOM 0 HA PRO A 52 4.221 -5.003 -14.657 1.00 12.33 H new ATOM 0 HB2 PRO A 52 4.070 -2.109 -15.726 1.00 3.12 H new ATOM 0 HB3 PRO A 52 3.854 -3.577 -16.658 1.00 3.12 H new ATOM 0 HG2 PRO A 52 1.743 -2.206 -15.771 1.00 24.13 H new ATOM 0 HG3 PRO A 52 1.714 -3.957 -15.830 1.00 24.13 H new ATOM 0 HD2 PRO A 52 1.780 -2.198 -13.467 1.00 4.15 H new ATOM 0 HD3 PRO A 52 1.398 -3.906 -13.548 1.00 4.15 H new ATOM 402 N ASN A 53 6.282 -3.019 -13.468 1.00 1.35 N ATOM 403 CA ASN A 53 7.728 -2.831 -13.269 1.00 70.24 C ATOM 404 C ASN A 53 8.226 -3.382 -11.942 1.00 33.34 C ATOM 405 O ASN A 53 9.402 -3.247 -11.644 1.00 3.32 O ATOM 406 CB ASN A 53 8.171 -1.382 -13.372 1.00 15.44 C ATOM 407 CG ASN A 53 8.497 -0.896 -14.773 1.00 25.52 C ATOM 408 OD1 ASN A 53 7.880 -1.467 -15.748 1.00 65.33 O flip ATOM 409 ND2 ASN A 53 9.317 -0.014 -14.959 1.00 52.11 N flip ATOM 0 H ASN A 53 5.707 -2.625 -12.724 1.00 1.35 H new ATOM 0 HA ASN A 53 8.172 -3.398 -14.087 1.00 70.24 H new ATOM 0 HB2 ASN A 53 7.384 -0.750 -12.961 1.00 15.44 H new ATOM 0 HB3 ASN A 53 9.051 -1.244 -12.744 1.00 15.44 H new ATOM 0 HD21 ASN A 53 9.789 0.419 -14.165 1.00 52.11 H new ATOM 0 HD22 ASN A 53 9.531 0.291 -15.908 1.00 52.11 H new ATOM 410 N ASN A 54 7.363 -4.032 -11.141 1.00 11.13 N ATOM 411 CA ASN A 54 7.795 -4.498 -9.803 1.00 70.34 C ATOM 412 C ASN A 54 8.663 -5.749 -9.843 1.00 3.15 C ATOM 413 O ASN A 54 8.373 -6.759 -9.223 1.00 52.32 O ATOM 414 CB ASN A 54 6.656 -4.638 -8.734 1.00 65.54 C ATOM 415 CG ASN A 54 5.553 -5.735 -8.995 1.00 5.33 C ATOM 416 OD1 ASN A 54 4.470 -5.668 -8.430 1.00 72.01 O ATOM 417 ND2 ASN A 54 5.811 -6.700 -9.835 1.00 70.34 N ATOM 0 H ASN A 54 6.394 -4.243 -11.381 1.00 11.13 H new ATOM 0 HA ASN A 54 8.417 -3.671 -9.459 1.00 70.34 H new ATOM 0 HB2 ASN A 54 7.121 -4.849 -7.771 1.00 65.54 H new ATOM 0 HB3 ASN A 54 6.158 -3.673 -8.643 1.00 65.54 H new ATOM 0 HD21 ASN A 54 5.105 -7.411 -10.028 1.00 70.34 H new ATOM 0 HD22 ASN A 54 6.718 -6.743 -10.299 1.00 70.34 H new ATOM 418 N LYS A 55 9.675 -5.713 -10.605 1.00 64.12 N ATOM 419 CA LYS A 55 10.631 -6.793 -10.582 1.00 75.34 C ATOM 420 C LYS A 55 11.498 -6.627 -9.298 1.00 5.00 C ATOM 421 O LYS A 55 12.655 -6.188 -9.342 1.00 64.34 O ATOM 422 CB LYS A 55 11.454 -6.804 -11.888 1.00 3.21 C ATOM 423 CG LYS A 55 12.079 -8.153 -12.261 1.00 61.31 C ATOM 424 CD LYS A 55 13.288 -8.548 -11.419 1.00 45.14 C ATOM 425 CE LYS A 55 14.477 -7.630 -11.682 1.00 54.31 C ATOM 426 NZ LYS A 55 15.731 -8.207 -11.153 1.00 41.11 N ATOM 0 H LYS A 55 9.885 -4.960 -11.260 1.00 64.12 H new ATOM 0 HA LYS A 55 10.141 -7.766 -10.539 1.00 75.34 H new ATOM 0 HB2 LYS A 55 10.809 -6.483 -12.706 1.00 3.21 H new ATOM 0 HB3 LYS A 55 12.251 -6.065 -11.801 1.00 3.21 H new ATOM 0 HG2 LYS A 55 11.319 -8.929 -12.168 1.00 61.31 H new ATOM 0 HG3 LYS A 55 12.377 -8.123 -13.309 1.00 61.31 H new ATOM 0 HD2 LYS A 55 13.025 -8.510 -10.362 1.00 45.14 H new ATOM 0 HD3 LYS A 55 13.566 -9.578 -11.641 1.00 45.14 H new ATOM 0 HE2 LYS A 55 14.577 -7.460 -12.754 1.00 54.31 H new ATOM 0 HE3 LYS A 55 14.298 -6.659 -11.220 1.00 54.31 H new ATOM 0 HZ1 LYS A 55 16.521 -7.559 -11.348 1.00 41.11 H new ATOM 0 HZ2 LYS A 55 15.643 -8.347 -10.126 1.00 41.11 H new ATOM 0 HZ3 LYS A 55 15.913 -9.122 -11.612 1.00 41.11 H new ATOM 427 N GLN A 56 10.879 -6.950 -8.172 1.00 2.13 N ATOM 428 CA GLN A 56 11.394 -6.739 -6.843 1.00 3.44 C ATOM 429 C GLN A 56 11.669 -8.065 -6.197 1.00 24.31 C ATOM 430 O GLN A 56 10.772 -8.891 -6.064 1.00 53.41 O ATOM 431 CB GLN A 56 10.345 -5.920 -6.052 1.00 61.02 C ATOM 432 CG GLN A 56 8.896 -6.414 -6.233 1.00 72.12 C ATOM 433 CD GLN A 56 7.829 -5.454 -5.717 1.00 43.52 C ATOM 434 OE1 GLN A 56 8.025 -4.223 -5.686 1.00 12.12 O ATOM 435 NE2 GLN A 56 6.677 -5.995 -5.363 1.00 32.03 N ATOM 0 H GLN A 56 9.958 -7.388 -8.169 1.00 2.13 H new ATOM 0 HA GLN A 56 12.333 -6.186 -6.864 1.00 3.44 H new ATOM 0 HB2 GLN A 56 10.599 -5.951 -4.992 1.00 61.02 H new ATOM 0 HB3 GLN A 56 10.404 -4.877 -6.363 1.00 61.02 H new ATOM 0 HG2 GLN A 56 8.719 -6.598 -7.293 1.00 72.12 H new ATOM 0 HG3 GLN A 56 8.785 -7.369 -5.720 1.00 72.12 H new ATOM 0 HE21 GLN A 56 6.555 -7.007 -5.402 1.00 32.03 H new ATOM 0 HE22 GLN A 56 5.909 -5.401 -5.051 1.00 32.03 H new ATOM 436 N CYS A 57 12.901 -8.288 -5.799 1.00 25.15 N ATOM 437 CA CYS A 57 13.252 -9.577 -5.295 1.00 73.31 C ATOM 438 C CYS A 57 14.577 -9.563 -4.537 1.00 11.34 C ATOM 439 O CYS A 57 15.510 -8.840 -4.907 1.00 42.45 O ATOM 440 CB CYS A 57 13.345 -10.552 -6.478 1.00 22.33 C ATOM 441 SG CYS A 57 13.654 -12.256 -6.005 1.00 35.41 S ATOM 0 H CYS A 57 13.657 -7.603 -5.817 1.00 25.15 H new ATOM 0 HA CYS A 57 12.483 -9.889 -4.589 1.00 73.31 H new ATOM 0 HB2 CYS A 57 12.415 -10.507 -7.045 1.00 22.33 H new ATOM 0 HB3 CYS A 57 14.141 -10.222 -7.145 1.00 22.33 H new ATOM 442 N ARG A 58 14.615 -10.306 -3.444 1.00 53.20 N ATOM 443 CA ARG A 58 15.836 -10.593 -2.704 1.00 74.55 C ATOM 444 C ARG A 58 15.902 -12.100 -2.506 1.00 12.53 C ATOM 445 O ARG A 58 14.912 -12.696 -2.132 1.00 22.25 O ATOM 446 CB ARG A 58 15.842 -9.953 -1.335 1.00 13.51 C ATOM 447 CG ARG A 58 15.627 -8.466 -1.300 1.00 44.20 C ATOM 448 CD ARG A 58 15.780 -8.005 0.114 1.00 73.31 C ATOM 449 NE ARG A 58 15.343 -6.624 0.335 1.00 31.21 N ATOM 450 CZ ARG A 58 14.745 -6.212 1.469 1.00 50.45 C ATOM 451 NH1 ARG A 58 14.423 -7.091 2.411 1.00 1.51 N ATOM 452 NH2 ARG A 58 14.414 -4.930 1.619 1.00 72.14 N ATOM 0 H ARG A 58 13.784 -10.735 -3.037 1.00 53.20 H new ATOM 0 HA ARG A 58 16.681 -10.198 -3.268 1.00 74.55 H new ATOM 0 HB2 ARG A 58 15.067 -10.426 -0.732 1.00 13.51 H new ATOM 0 HB3 ARG A 58 16.797 -10.173 -0.857 1.00 13.51 H new ATOM 0 HG2 ARG A 58 16.348 -7.962 -1.944 1.00 44.20 H new ATOM 0 HG3 ARG A 58 14.635 -8.216 -1.676 1.00 44.20 H new ATOM 0 HD2 ARG A 58 15.209 -8.666 0.766 1.00 73.31 H new ATOM 0 HD3 ARG A 58 16.826 -8.096 0.405 1.00 73.31 H new ATOM 0 HE ARG A 58 15.499 -5.941 -0.406 1.00 31.21 H new ATOM 0 HH11 ARG A 58 14.629 -8.081 2.277 1.00 1.51 H new ATOM 0 HH12 ARG A 58 13.970 -6.776 3.269 1.00 1.51 H new ATOM 0 HH21 ARG A 58 14.614 -4.261 0.875 1.00 72.14 H new ATOM 0 HH22 ARG A 58 13.961 -4.617 2.478 1.00 72.14 H new ATOM 453 N CYS A 59 17.058 -12.685 -2.681 1.00 21.23 N ATOM 454 CA CYS A 59 17.221 -14.107 -2.636 1.00 73.35 C ATOM 455 C CYS A 59 18.042 -14.493 -1.445 1.00 2.33 C ATOM 456 O CYS A 59 19.202 -14.108 -1.315 1.00 51.04 O ATOM 457 CB CYS A 59 17.849 -14.609 -3.930 1.00 43.23 C ATOM 458 SG CYS A 59 16.756 -14.440 -5.366 1.00 32.43 S ATOM 0 H CYS A 59 17.923 -12.176 -2.861 1.00 21.23 H new ATOM 0 HA CYS A 59 16.242 -14.576 -2.537 1.00 73.35 H new ATOM 0 HB2 CYS A 59 18.771 -14.058 -4.116 1.00 43.23 H new ATOM 0 HB3 CYS A 59 18.122 -15.657 -3.811 1.00 43.23 H new ATOM 459 N ILE A 60 17.444 -15.247 -0.583 1.00 11.22 N ATOM 460 CA ILE A 60 18.050 -15.611 0.674 1.00 24.34 C ATOM 461 C ILE A 60 18.708 -16.912 0.494 1.00 75.32 C ATOM 462 O ILE A 60 18.084 -17.809 -0.069 1.00 4.43 O ATOM 463 CB ILE A 60 16.993 -15.853 1.742 1.00 5.04 C ATOM 464 CG1 ILE A 60 15.794 -14.942 1.536 1.00 74.34 C ATOM 465 CG2 ILE A 60 17.603 -15.693 3.126 1.00 4.50 C ATOM 466 CD1 ILE A 60 16.065 -13.473 1.661 1.00 62.11 C ATOM 0 H ILE A 60 16.512 -15.636 -0.724 1.00 11.22 H new ATOM 0 HA ILE A 60 18.725 -14.808 0.970 1.00 24.34 H new ATOM 0 HB ILE A 60 16.629 -16.877 1.656 1.00 5.04 H new ATOM 0 HG12 ILE A 60 15.381 -15.134 0.546 1.00 74.34 H new ATOM 0 HG13 ILE A 60 15.026 -15.214 2.260 1.00 74.34 H new ATOM 0 HG21 ILE A 60 16.839 -15.868 3.883 1.00 4.50 H new ATOM 0 HG22 ILE A 60 18.411 -16.413 3.253 1.00 4.50 H new ATOM 0 HG23 ILE A 60 17.997 -14.683 3.235 1.00 4.50 H new ATOM 0 HD11 ILE A 60 15.142 -12.917 1.496 1.00 62.11 H new ATOM 0 HD12 ILE A 60 16.445 -13.257 2.660 1.00 62.11 H new ATOM 0 HD13 ILE A 60 16.806 -13.175 0.919 1.00 62.11 H new ATOM 467 N ASN A 61 19.930 -17.042 0.978 1.00 60.55 N ATOM 468 CA ASN A 61 20.671 -18.298 0.881 1.00 64.24 C ATOM 469 C ASN A 61 20.847 -18.668 -0.566 1.00 65.21 C ATOM 470 O ASN A 61 20.750 -19.839 -0.923 1.00 41.15 O ATOM 471 CB ASN A 61 19.936 -19.451 1.621 1.00 23.44 C ATOM 472 CG ASN A 61 19.882 -19.290 3.124 1.00 22.53 C ATOM 473 OD1 ASN A 61 20.737 -18.666 3.724 1.00 61.33 O ATOM 474 ND2 ASN A 61 18.883 -19.876 3.747 1.00 14.32 N ATOM 0 H ASN A 61 20.438 -16.291 1.446 1.00 60.55 H new ATOM 0 HA ASN A 61 21.642 -18.154 1.354 1.00 64.24 H new ATOM 0 HB2 ASN A 61 18.918 -19.522 1.238 1.00 23.44 H new ATOM 0 HB3 ASN A 61 20.432 -20.393 1.386 1.00 23.44 H new ATOM 0 HD21 ASN A 61 18.809 -19.815 4.762 1.00 14.32 H new ATOM 0 HD22 ASN A 61 18.182 -20.392 3.215 1.00 14.32 H new ATOM 475 N ALA A 62 21.064 -17.657 -1.413 1.00 11.24 N ATOM 476 CA ALA A 62 21.275 -17.908 -2.806 1.00 34.32 C ATOM 477 C ALA A 62 22.530 -18.723 -2.981 1.00 51.51 C ATOM 478 O ALA A 62 23.597 -18.358 -2.495 1.00 14.30 O ATOM 479 CB ALA A 62 21.321 -16.639 -3.605 1.00 2.31 C ATOM 0 H ALA A 62 21.094 -16.674 -1.144 1.00 11.24 H new ATOM 0 HA ALA A 62 20.428 -18.476 -3.190 1.00 34.32 H new ATOM 0 HB1 ALA A 62 21.483 -16.877 -4.656 1.00 2.31 H new ATOM 0 HB2 ALA A 62 20.377 -16.105 -3.495 1.00 2.31 H new ATOM 0 HB3 ALA A 62 22.137 -16.012 -3.245 1.00 2.31 H new ATOM 480 N ARG A 63 22.382 -19.820 -3.641 1.00 12.13 N ATOM 481 CA ARG A 63 23.429 -20.794 -3.757 1.00 44.41 C ATOM 482 C ARG A 63 24.133 -20.677 -5.074 1.00 52.24 C ATOM 483 O ARG A 63 25.255 -21.151 -5.238 1.00 14.13 O ATOM 484 CB ARG A 63 22.815 -22.171 -3.592 1.00 2.50 C ATOM 485 CG ARG A 63 22.148 -22.329 -2.240 1.00 73.45 C ATOM 486 CD ARG A 63 21.322 -23.600 -2.121 1.00 50.35 C ATOM 487 NE ARG A 63 20.638 -23.691 -0.803 1.00 12.50 N ATOM 488 CZ ARG A 63 19.295 -23.554 -0.603 1.00 24.54 C ATOM 489 NH1 ARG A 63 18.498 -23.219 -1.616 1.00 13.22 N ATOM 490 NH2 ARG A 63 18.780 -23.718 0.632 1.00 52.50 N ATOM 0 H ARG A 63 21.521 -20.076 -4.124 1.00 12.13 H new ATOM 0 HA ARG A 63 24.176 -20.624 -2.982 1.00 44.41 H new ATOM 0 HB2 ARG A 63 22.082 -22.340 -4.381 1.00 2.50 H new ATOM 0 HB3 ARG A 63 23.588 -22.930 -3.707 1.00 2.50 H new ATOM 0 HG2 ARG A 63 22.913 -22.327 -1.463 1.00 73.45 H new ATOM 0 HG3 ARG A 63 21.505 -21.468 -2.057 1.00 73.45 H new ATOM 0 HD2 ARG A 63 20.580 -23.628 -2.919 1.00 50.35 H new ATOM 0 HD3 ARG A 63 21.968 -24.468 -2.256 1.00 50.35 H new ATOM 0 HE ARG A 63 21.219 -23.870 0.016 1.00 12.50 H new ATOM 0 HH11 ARG A 63 18.891 -23.064 -2.544 1.00 13.22 H new ATOM 0 HH12 ARG A 63 17.495 -23.117 -1.463 1.00 13.22 H new ATOM 0 HH21 ARG A 63 19.394 -23.944 1.415 1.00 52.50 H new ATOM 0 HH22 ARG A 63 17.777 -23.616 0.784 1.00 52.50 H new ATOM 491 N THR A 64 23.479 -20.074 -6.023 1.00 3.25 N ATOM 492 CA THR A 64 24.079 -19.919 -7.317 1.00 11.21 C ATOM 493 C THR A 64 24.061 -18.492 -7.783 1.00 42.05 C ATOM 494 O THR A 64 23.424 -17.619 -7.192 1.00 22.11 O ATOM 495 CB THR A 64 23.445 -20.823 -8.421 1.00 74.23 C ATOM 496 OG1 THR A 64 22.094 -20.433 -8.709 1.00 23.54 O ATOM 497 CG2 THR A 64 23.436 -22.254 -7.988 1.00 2.14 C ATOM 0 H THR A 64 22.541 -19.685 -5.929 1.00 3.25 H new ATOM 0 HA THR A 64 25.110 -20.244 -7.175 1.00 11.21 H new ATOM 0 HB THR A 64 24.054 -20.703 -9.317 1.00 74.23 H new ATOM 0 HG1 THR A 64 22.055 -20.022 -9.598 1.00 23.54 H new ATOM 0 HG21 THR A 64 22.990 -22.868 -8.771 1.00 2.14 H new ATOM 0 HG22 THR A 64 24.458 -22.585 -7.805 1.00 2.14 H new ATOM 0 HG23 THR A 64 22.853 -22.353 -7.073 1.00 2.14 H new ATOM 498 N ALA A 65 24.737 -18.291 -8.867 1.00 70.11 N ATOM 499 CA ALA A 65 24.836 -17.019 -9.523 1.00 74.52 C ATOM 500 C ALA A 65 23.675 -16.854 -10.496 1.00 62.12 C ATOM 501 O ALA A 65 22.853 -17.775 -10.648 1.00 20.33 O ATOM 502 CB ALA A 65 26.170 -16.903 -10.248 1.00 41.03 C ATOM 0 H ALA A 65 25.255 -19.031 -9.340 1.00 70.11 H new ATOM 0 HA ALA A 65 24.785 -16.224 -8.779 1.00 74.52 H new ATOM 0 HB1 ALA A 65 26.233 -15.933 -10.742 1.00 41.03 H new ATOM 0 HB2 ALA A 65 26.984 -16.998 -9.529 1.00 41.03 H new ATOM 0 HB3 ALA A 65 26.249 -17.695 -10.993 1.00 41.03 H new ATOM 503 N LYS A 66 23.570 -15.655 -11.064 1.00 55.10 N ATOM 504 CA LYS A 66 22.581 -15.307 -12.084 1.00 10.45 C ATOM 505 C LYS A 66 22.540 -16.347 -13.171 1.00 61.21 C ATOM 506 O LYS A 66 23.500 -16.586 -13.895 1.00 31.14 O ATOM 507 CB LYS A 66 22.931 -13.950 -12.644 1.00 70.22 C ATOM 508 CG LYS A 66 22.161 -13.393 -13.864 1.00 43.31 C ATOM 509 CD LYS A 66 20.750 -12.873 -13.555 1.00 13.10 C ATOM 510 CE LYS A 66 19.671 -13.907 -13.802 1.00 50.11 C ATOM 511 NZ LYS A 66 18.326 -13.333 -13.630 1.00 34.44 N ATOM 0 H LYS A 66 24.185 -14.878 -10.822 1.00 55.10 H new ATOM 0 HA LYS A 66 21.587 -15.273 -11.637 1.00 10.45 H new ATOM 0 HB2 LYS A 66 22.822 -13.228 -11.835 1.00 70.22 H new ATOM 0 HB3 LYS A 66 23.988 -13.972 -12.911 1.00 70.22 H new ATOM 0 HG2 LYS A 66 22.743 -12.583 -14.304 1.00 43.31 H new ATOM 0 HG3 LYS A 66 22.087 -14.177 -14.617 1.00 43.31 H new ATOM 0 HD2 LYS A 66 20.707 -12.552 -12.514 1.00 13.10 H new ATOM 0 HD3 LYS A 66 20.550 -11.994 -14.168 1.00 13.10 H new ATOM 0 HE2 LYS A 66 19.772 -14.306 -14.811 1.00 50.11 H new ATOM 0 HE3 LYS A 66 19.802 -14.743 -13.115 1.00 50.11 H new ATOM 0 HZ1 LYS A 66 17.612 -14.024 -13.936 1.00 34.44 H new ATOM 0 HZ2 LYS A 66 18.174 -13.099 -12.628 1.00 34.44 H new ATOM 0 HZ3 LYS A 66 18.241 -12.470 -14.204 1.00 34.44 H new ATOM 512 N ASP A 67 21.425 -16.925 -13.243 1.00 5.53 N ATOM 513 CA ASP A 67 21.139 -18.017 -14.162 1.00 24.05 C ATOM 514 C ASP A 67 20.355 -17.438 -15.305 1.00 72.20 C ATOM 515 O ASP A 67 19.286 -16.868 -15.091 1.00 4.24 O ATOM 516 CB ASP A 67 20.302 -19.096 -13.455 1.00 14.20 C ATOM 517 CG ASP A 67 20.242 -20.432 -14.189 1.00 5.14 C ATOM 518 OD1 ASP A 67 20.321 -20.469 -15.442 1.00 61.50 O ATOM 519 OD2 ASP A 67 20.145 -21.499 -13.489 1.00 32.15 O ATOM 0 H ASP A 67 20.630 -16.669 -12.657 1.00 5.53 H new ATOM 0 HA ASP A 67 22.063 -18.478 -14.513 1.00 24.05 H new ATOM 0 HB2 ASP A 67 20.712 -19.261 -12.459 1.00 14.20 H new ATOM 0 HB3 ASP A 67 19.287 -18.722 -13.324 1.00 14.20 H new ATOM 520 N ASN A 68 20.894 -17.520 -16.487 1.00 43.23 N ATOM 521 CA ASN A 68 20.255 -16.921 -17.660 1.00 72.54 C ATOM 522 C ASN A 68 19.797 -17.962 -18.639 1.00 10.12 C ATOM 523 O ASN A 68 19.313 -17.631 -19.719 1.00 3.30 O ATOM 524 CB ASN A 68 21.201 -15.977 -18.381 1.00 50.30 C ATOM 525 CG ASN A 68 21.564 -14.735 -17.584 1.00 33.13 C ATOM 526 OD1 ASN A 68 20.781 -14.243 -16.783 1.00 0.43 O ATOM 527 ND2 ASN A 68 22.755 -14.223 -17.795 1.00 50.53 N ATOM 0 H ASN A 68 21.776 -17.994 -16.681 1.00 43.23 H new ATOM 0 HA ASN A 68 19.392 -16.370 -17.287 1.00 72.54 H new ATOM 0 HB2 ASN A 68 22.115 -16.516 -18.630 1.00 50.30 H new ATOM 0 HB3 ASN A 68 20.745 -15.671 -19.322 1.00 50.30 H new ATOM 0 HD21 ASN A 68 23.050 -13.391 -17.284 1.00 50.53 H new ATOM 0 HD22 ASN A 68 23.385 -14.657 -18.470 1.00 50.53 H new ATOM 528 N ARG A 69 19.954 -19.210 -18.283 1.00 4.44 N ATOM 529 CA ARG A 69 19.590 -20.293 -19.187 1.00 23.33 C ATOM 530 C ARG A 69 18.105 -20.443 -19.159 1.00 13.12 C ATOM 531 O ARG A 69 17.451 -20.668 -20.169 1.00 65.14 O ATOM 532 CB ARG A 69 20.158 -21.587 -18.682 1.00 54.52 C ATOM 533 CG ARG A 69 21.625 -21.579 -18.384 1.00 33.23 C ATOM 534 CD ARG A 69 21.947 -22.819 -17.610 1.00 22.33 C ATOM 535 NE ARG A 69 21.174 -22.872 -16.365 1.00 41.23 N ATOM 536 CZ ARG A 69 20.652 -23.965 -15.811 1.00 43.55 C ATOM 537 NH1 ARG A 69 20.793 -25.159 -16.399 1.00 72.23 N ATOM 538 NH2 ARG A 69 19.983 -23.857 -14.677 1.00 11.20 N ATOM 0 H ARG A 69 20.328 -19.510 -17.383 1.00 4.44 H new ATOM 0 HA ARG A 69 19.965 -20.068 -20.186 1.00 23.33 H new ATOM 0 HB2 ARG A 69 19.623 -21.868 -17.775 1.00 54.52 H new ATOM 0 HB3 ARG A 69 19.960 -22.363 -19.422 1.00 54.52 H new ATOM 0 HG2 ARG A 69 22.201 -21.547 -19.309 1.00 33.23 H new ATOM 0 HG3 ARG A 69 21.892 -20.692 -17.810 1.00 33.23 H new ATOM 0 HD2 ARG A 69 21.729 -23.698 -18.216 1.00 22.33 H new ATOM 0 HD3 ARG A 69 23.013 -22.845 -17.383 1.00 22.33 H new ATOM 0 HE ARG A 69 21.022 -21.989 -15.878 1.00 41.23 H new ATOM 0 HH11 ARG A 69 21.304 -25.237 -17.279 1.00 72.23 H new ATOM 0 HH12 ARG A 69 20.390 -25.991 -15.968 1.00 72.23 H new ATOM 0 HH21 ARG A 69 19.871 -22.944 -14.236 1.00 11.20 H new ATOM 0 HH22 ARG A 69 19.578 -24.686 -14.243 1.00 11.20 H new ATOM 539 N ASN A 70 17.605 -20.332 -17.969 1.00 63.35 N ATOM 540 CA ASN A 70 16.204 -20.496 -17.692 1.00 54.21 C ATOM 541 C ASN A 70 15.430 -19.298 -18.217 1.00 31.33 C ATOM 542 O ASN A 70 15.705 -18.163 -17.817 1.00 61.23 O ATOM 543 CB ASN A 70 15.958 -20.605 -16.185 1.00 43.11 C ATOM 544 CG ASN A 70 16.722 -21.712 -15.484 1.00 65.11 C ATOM 545 OD1 ASN A 70 17.024 -22.754 -16.050 1.00 13.35 O ATOM 546 ND2 ASN A 70 17.037 -21.483 -14.234 1.00 73.35 N ATOM 0 H ASN A 70 18.166 -20.121 -17.144 1.00 63.35 H new ATOM 0 HA ASN A 70 15.869 -21.410 -18.183 1.00 54.21 H new ATOM 0 HB2 ASN A 70 16.220 -19.654 -15.721 1.00 43.11 H new ATOM 0 HB3 ASN A 70 14.892 -20.759 -16.017 1.00 43.11 H new ATOM 0 HD21 ASN A 70 17.550 -22.185 -13.701 1.00 73.35 H new ATOM 0 HD22 ASN A 70 16.769 -20.603 -13.794 1.00 73.35 H new ATOM 547 N PRO A 71 14.425 -19.521 -19.090 1.00 52.22 N ATOM 548 CA PRO A 71 13.606 -18.431 -19.656 1.00 34.45 C ATOM 549 C PRO A 71 12.814 -17.695 -18.570 1.00 21.33 C ATOM 550 O PRO A 71 12.476 -16.524 -18.696 1.00 44.04 O ATOM 551 CB PRO A 71 12.651 -19.153 -20.621 1.00 62.12 C ATOM 552 CG PRO A 71 12.668 -20.584 -20.199 1.00 32.34 C ATOM 553 CD PRO A 71 14.029 -20.839 -19.623 1.00 72.51 C ATOM 0 HA PRO A 71 14.216 -17.670 -20.142 1.00 34.45 H new ATOM 0 HB2 PRO A 71 11.645 -18.738 -20.562 1.00 62.12 H new ATOM 0 HB3 PRO A 71 12.980 -19.044 -21.654 1.00 62.12 H new ATOM 0 HG2 PRO A 71 11.891 -20.780 -19.461 1.00 32.34 H new ATOM 0 HG3 PRO A 71 12.476 -21.241 -21.047 1.00 32.34 H new ATOM 0 HD2 PRO A 71 13.999 -21.597 -18.840 1.00 72.51 H new ATOM 0 HD3 PRO A 71 14.727 -21.192 -20.382 1.00 72.51 H new ATOM 554 N THR A 72 12.571 -18.388 -17.489 1.00 21.44 N ATOM 555 CA THR A 72 11.863 -17.867 -16.361 1.00 74.53 C ATOM 556 C THR A 72 12.785 -17.031 -15.467 1.00 54.31 C ATOM 557 O THR A 72 12.344 -16.415 -14.505 1.00 5.22 O ATOM 558 CB THR A 72 11.284 -19.044 -15.581 1.00 24.21 C ATOM 559 OG1 THR A 72 12.267 -20.106 -15.575 1.00 13.14 O ATOM 560 CG2 THR A 72 9.999 -19.544 -16.226 1.00 1.20 C ATOM 0 H THR A 72 12.870 -19.356 -17.371 1.00 21.44 H new ATOM 0 HA THR A 72 11.063 -17.209 -16.702 1.00 74.53 H new ATOM 0 HB THR A 72 11.050 -18.726 -14.565 1.00 24.21 H new ATOM 0 HG1 THR A 72 11.916 -20.874 -15.077 1.00 13.14 H new ATOM 0 HG21 THR A 72 9.606 -20.383 -15.652 1.00 1.20 H new ATOM 0 HG22 THR A 72 9.264 -18.740 -16.243 1.00 1.20 H new ATOM 0 HG23 THR A 72 10.206 -19.868 -17.246 1.00 1.20 H new ATOM 561 N CYS A 73 14.054 -17.004 -15.808 1.00 54.54 N ATOM 562 CA CYS A 73 15.031 -16.274 -15.045 1.00 1.10 C ATOM 563 C CYS A 73 15.448 -15.005 -15.713 1.00 73.11 C ATOM 564 O CYS A 73 16.357 -14.318 -15.217 1.00 31.15 O ATOM 565 CB CYS A 73 16.247 -17.122 -14.761 1.00 63.40 C ATOM 566 SG CYS A 73 15.957 -18.402 -13.527 1.00 73.04 S ATOM 0 H CYS A 73 14.433 -17.488 -16.622 1.00 54.54 H new ATOM 0 HA CYS A 73 14.547 -16.012 -14.104 1.00 1.10 H new ATOM 0 HB2 CYS A 73 16.578 -17.590 -15.688 1.00 63.40 H new ATOM 0 HB3 CYS A 73 17.058 -16.478 -14.421 1.00 63.40 H new ATOM 567 N TRP A 74 14.810 -14.670 -16.814 1.00 40.23 N ATOM 568 CA TRP A 74 15.139 -13.448 -17.491 1.00 45.20 C ATOM 569 C TRP A 74 14.482 -12.281 -16.777 1.00 72.12 C ATOM 570 O TRP A 74 13.297 -11.963 -17.004 1.00 62.44 O ATOM 571 CB TRP A 74 14.778 -13.496 -18.982 1.00 60.51 C ATOM 572 CG TRP A 74 15.487 -14.598 -19.734 1.00 11.50 C ATOM 573 CD1 TRP A 74 16.725 -15.118 -19.462 1.00 34.33 C ATOM 574 CD2 TRP A 74 15.017 -15.286 -20.898 1.00 33.31 C ATOM 575 NE1 TRP A 74 17.029 -16.105 -20.360 1.00 1.21 N ATOM 576 CE2 TRP A 74 16.006 -16.224 -21.257 1.00 44.15 C ATOM 577 CE3 TRP A 74 13.851 -15.209 -21.666 1.00 51.22 C ATOM 578 CZ2 TRP A 74 15.866 -17.075 -22.350 1.00 24.04 C ATOM 579 CZ3 TRP A 74 13.715 -16.054 -22.753 1.00 11.15 C ATOM 580 CH2 TRP A 74 14.717 -16.975 -23.084 1.00 13.44 C ATOM 0 H TRP A 74 14.071 -15.222 -17.250 1.00 40.23 H new ATOM 0 HA TRP A 74 16.220 -13.311 -17.456 1.00 45.20 H new ATOM 0 HB2 TRP A 74 13.701 -13.631 -19.084 1.00 60.51 H new ATOM 0 HB3 TRP A 74 15.024 -12.537 -19.439 1.00 60.51 H new ATOM 0 HD1 TRP A 74 17.368 -14.796 -18.656 1.00 34.33 H new ATOM 0 HE1 TRP A 74 17.883 -16.663 -20.359 1.00 1.21 H new ATOM 0 HE3 TRP A 74 13.072 -14.504 -21.416 1.00 51.22 H new ATOM 0 HZ2 TRP A 74 16.636 -17.787 -22.608 1.00 24.04 H new ATOM 0 HZ3 TRP A 74 12.821 -16.003 -23.357 1.00 11.15 H new ATOM 0 HH2 TRP A 74 14.579 -17.621 -23.939 1.00 13.44 H new ATOM 581 N ALA A 75 15.247 -11.740 -15.845 1.00 44.41 N ATOM 582 CA ALA A 75 14.937 -10.640 -14.981 1.00 75.13 C ATOM 583 C ALA A 75 16.052 -10.639 -13.960 1.00 53.22 C ATOM 584 O ALA A 75 17.155 -11.089 -14.313 1.00 74.43 O ATOM 585 CB ALA A 75 13.602 -10.852 -14.272 1.00 73.13 C ATOM 0 H ALA A 75 16.184 -12.101 -15.667 1.00 44.41 H new ATOM 0 HA ALA A 75 14.855 -9.705 -15.535 1.00 75.13 H new ATOM 0 HB1 ALA A 75 13.395 -10.000 -13.624 1.00 73.13 H new ATOM 0 HB2 ALA A 75 12.808 -10.946 -15.012 1.00 73.13 H new ATOM 0 HB3 ALA A 75 13.649 -11.761 -13.673 1.00 73.13 H new