USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 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 53 ASN : amide:sc= 0.201 K(o=1.6,f=0.028) USER MOD Set 1.2: A 55 LYS NZ :NH3+ -154:sc= 1.35 (180deg=0.929) USER MOD Set 2.1: A 42 SER OG : rot 32:sc= 0.947 USER MOD Set 2.2: A 56 GLN : amide:sc= 0.137! C(o=1.1!,f=-4.2!) USER MOD Set 3.1: A 33 LYS NZ :NH3+ -130:sc= 2.57 (180deg=-0.192) USER MOD Set 3.2: A 64 THR OG1 : rot 137:sc= -0.442 USER MOD Single : A 1 GLY N :NH3+ 152:sc= 0.431 (180deg=-1.24!) USER MOD Single : A 7 SER OG : rot 118:sc= 1.28 USER MOD Single : A 23 SER OG : rot 180:sc=-0.00189 USER MOD Single : A 26 SER OG : rot 180:sc= 0.00142 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.763 USER MOD Single : A 29 LYS NZ :NH3+ 138:sc= 1.79 (180deg=0.375!) USER MOD Single : A 40 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.0993 K(o=0.099,f=-3.5!) USER MOD Single : A 49 HIS : no HE2:sc= 0.824 K(o=0.82,f=-4.9!) USER MOD Single : A 54 ASN : amide:sc= -7.87! C(o=-7.9!,f=-12!) USER MOD Single : A 61 ASN : amide:sc= 1.53 K(o=1.5,f=-4.1!) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0.846 (180deg=0.846) USER MOD Single : A 68 ASN : amide:sc= -0.0816 K(o=-0.082,f=-2.3!) USER MOD Single : A 70 ASN : amide:sc= 0.222 K(o=0.22,f=-5.8!) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.0872 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.236 -3.585 -0.330 1.00 22.25 N ATOM 2 CA GLY A 1 1.934 -2.460 -1.235 1.00 73.53 C ATOM 3 C GLY A 1 1.819 -2.921 -2.674 1.00 62.03 C ATOM 4 O GLY A 1 0.815 -2.675 -3.330 1.00 72.24 O ATOM 0 H1 GLY A 1 2.758 -3.234 0.498 1.00 22.25 H new ATOM 0 H2 GLY A 1 1.348 -4.027 -0.017 1.00 22.25 H new ATOM 0 H3 GLY A 1 2.815 -4.288 -0.832 1.00 22.25 H new ATOM 0 HA2 GLY A 1 1.002 -1.985 -0.928 1.00 73.53 H new ATOM 0 HA3 GLY A 1 2.717 -1.706 -1.155 1.00 73.53 H new ATOM 5 N CYS A 2 2.842 -3.592 -3.157 1.00 2.15 N ATOM 6 CA CYS A 2 2.867 -4.138 -4.486 1.00 51.32 C ATOM 7 C CYS A 2 2.010 -5.384 -4.526 1.00 11.42 C ATOM 8 O CYS A 2 2.451 -6.478 -4.209 1.00 33.22 O ATOM 9 CB CYS A 2 4.301 -4.424 -4.957 1.00 23.40 C ATOM 10 SG CYS A 2 5.305 -2.957 -5.432 1.00 13.43 S ATOM 0 H CYS A 2 3.692 -3.774 -2.623 1.00 2.15 H new ATOM 0 HA CYS A 2 2.458 -3.402 -5.178 1.00 51.32 H new ATOM 0 HB2 CYS A 2 4.824 -4.955 -4.161 1.00 23.40 H new ATOM 0 HB3 CYS A 2 4.253 -5.098 -5.812 1.00 23.40 H new ATOM 11 N PHE A 3 0.788 -5.167 -4.916 1.00 31.13 N ATOM 12 CA PHE A 3 -0.298 -6.124 -4.877 1.00 32.31 C ATOM 13 C PHE A 3 -0.103 -7.479 -5.586 1.00 71.53 C ATOM 14 O PHE A 3 -0.817 -8.406 -5.279 1.00 14.25 O ATOM 15 CB PHE A 3 -1.630 -5.461 -5.226 1.00 5.25 C ATOM 16 CG PHE A 3 -1.610 -4.775 -6.549 1.00 34.11 C ATOM 17 CD1 PHE A 3 -1.223 -3.440 -6.661 1.00 61.51 C ATOM 18 CD2 PHE A 3 -1.954 -5.463 -7.689 1.00 0.32 C ATOM 19 CE1 PHE A 3 -1.184 -2.834 -7.878 1.00 65.04 C ATOM 20 CE2 PHE A 3 -1.917 -4.849 -8.903 1.00 74.14 C ATOM 21 CZ PHE A 3 -1.530 -3.540 -8.998 1.00 13.25 C ATOM 0 H PHE A 3 0.497 -4.265 -5.294 1.00 31.13 H new ATOM 0 HA PHE A 3 -0.305 -6.439 -3.833 1.00 32.31 H new ATOM 0 HB2 PHE A 3 -2.416 -6.216 -5.226 1.00 5.25 H new ATOM 0 HB3 PHE A 3 -1.883 -4.737 -4.451 1.00 5.25 H new ATOM 0 HD1 PHE A 3 -0.953 -2.884 -5.776 1.00 61.51 H new ATOM 0 HD2 PHE A 3 -2.256 -6.498 -7.620 1.00 0.32 H new ATOM 0 HE1 PHE A 3 -0.881 -1.801 -7.960 1.00 65.04 H new ATOM 0 HE2 PHE A 3 -2.193 -5.396 -9.792 1.00 74.14 H new ATOM 0 HZ PHE A 3 -1.497 -3.060 -9.965 1.00 13.25 H new ATOM 22 N GLU A 4 0.794 -7.601 -6.531 1.00 12.23 N ATOM 23 CA GLU A 4 0.987 -8.902 -7.139 1.00 53.12 C ATOM 24 C GLU A 4 1.883 -9.763 -6.283 1.00 30.33 C ATOM 25 O GLU A 4 1.428 -10.743 -5.720 1.00 35.43 O ATOM 26 CB GLU A 4 1.518 -8.826 -8.578 1.00 15.13 C ATOM 27 CG GLU A 4 0.527 -8.321 -9.621 1.00 61.55 C ATOM 28 CD GLU A 4 -0.665 -9.248 -9.818 1.00 72.01 C ATOM 29 OE1 GLU A 4 -0.489 -10.505 -9.776 1.00 4.23 O ATOM 30 OE2 GLU A 4 -1.792 -8.738 -10.040 1.00 74.43 O ATOM 0 H GLU A 4 1.384 -6.850 -6.889 1.00 12.23 H new ATOM 0 HA GLU A 4 0.001 -9.363 -7.200 1.00 53.12 H new ATOM 0 HB2 GLU A 4 2.393 -8.176 -8.589 1.00 15.13 H new ATOM 0 HB3 GLU A 4 1.855 -9.819 -8.875 1.00 15.13 H new ATOM 0 HG2 GLU A 4 0.167 -7.336 -9.323 1.00 61.55 H new ATOM 0 HG3 GLU A 4 1.043 -8.197 -10.573 1.00 61.55 H new ATOM 31 N ASP A 5 3.127 -9.357 -6.124 1.00 1.31 N ATOM 32 CA ASP A 5 4.105 -10.153 -5.375 1.00 12.13 C ATOM 33 C ASP A 5 3.815 -10.225 -3.884 1.00 65.33 C ATOM 34 O ASP A 5 3.773 -11.317 -3.325 1.00 70.32 O ATOM 35 CB ASP A 5 5.518 -9.681 -5.621 1.00 42.52 C ATOM 36 CG ASP A 5 6.523 -10.418 -4.779 1.00 33.45 C ATOM 37 OD1 ASP A 5 6.826 -11.581 -5.098 1.00 44.12 O ATOM 38 OD2 ASP A 5 6.991 -9.832 -3.787 1.00 23.12 O ATOM 0 H ASP A 5 3.494 -8.482 -6.500 1.00 1.31 H new ATOM 0 HA ASP A 5 4.007 -11.168 -5.760 1.00 12.13 H new ATOM 0 HB2 ASP A 5 5.764 -9.813 -6.675 1.00 42.52 H new ATOM 0 HB3 ASP A 5 5.584 -8.614 -5.410 1.00 42.52 H new ATOM 39 N TRP A 6 3.575 -9.075 -3.252 1.00 51.44 N ATOM 40 CA TRP A 6 3.275 -9.029 -1.811 1.00 5.44 C ATOM 41 C TRP A 6 2.095 -9.969 -1.451 1.00 61.33 C ATOM 42 O TRP A 6 2.114 -10.669 -0.425 1.00 15.51 O ATOM 43 CB TRP A 6 2.965 -7.572 -1.405 1.00 70.44 C ATOM 44 CG TRP A 6 2.647 -7.359 0.043 1.00 53.41 C ATOM 45 CD1 TRP A 6 1.416 -7.410 0.636 1.00 71.24 C ATOM 46 CD2 TRP A 6 3.578 -7.040 1.079 1.00 73.54 C ATOM 47 NE1 TRP A 6 1.530 -7.149 1.974 1.00 11.24 N ATOM 48 CE2 TRP A 6 2.849 -6.922 2.274 1.00 74.22 C ATOM 49 CE3 TRP A 6 4.958 -6.850 1.109 1.00 52.33 C ATOM 50 CZ2 TRP A 6 3.456 -6.620 3.490 1.00 55.11 C ATOM 51 CZ3 TRP A 6 5.562 -6.550 2.313 1.00 55.21 C ATOM 52 CH2 TRP A 6 4.812 -6.439 3.489 1.00 62.04 C ATOM 0 H TRP A 6 3.581 -8.163 -3.709 1.00 51.44 H new ATOM 0 HA TRP A 6 4.145 -9.381 -1.256 1.00 5.44 H new ATOM 0 HB2 TRP A 6 3.822 -6.951 -1.666 1.00 70.44 H new ATOM 0 HB3 TRP A 6 2.122 -7.219 -2.000 1.00 70.44 H new ATOM 0 HD1 TRP A 6 0.490 -7.625 0.123 1.00 71.24 H new ATOM 0 HE1 TRP A 6 0.759 -7.127 2.641 1.00 11.24 H new ATOM 0 HE3 TRP A 6 5.544 -6.936 0.206 1.00 52.33 H new ATOM 0 HZ2 TRP A 6 2.879 -6.532 4.399 1.00 55.11 H new ATOM 0 HZ3 TRP A 6 6.631 -6.398 2.348 1.00 55.21 H new ATOM 0 HH2 TRP A 6 5.314 -6.205 4.416 1.00 62.04 H new ATOM 53 N SER A 7 1.116 -10.034 -2.329 1.00 61.15 N ATOM 54 CA SER A 7 -0.062 -10.837 -2.096 1.00 5.32 C ATOM 55 C SER A 7 0.188 -12.324 -2.327 1.00 54.11 C ATOM 56 O SER A 7 -0.597 -13.157 -1.885 1.00 40.43 O ATOM 57 CB SER A 7 -1.209 -10.360 -2.932 1.00 30.10 C ATOM 58 OG SER A 7 -1.404 -8.968 -2.761 1.00 74.34 O ATOM 0 H SER A 7 1.115 -9.534 -3.218 1.00 61.15 H new ATOM 0 HA SER A 7 -0.320 -10.716 -1.044 1.00 5.32 H new ATOM 0 HB2 SER A 7 -1.017 -10.580 -3.982 1.00 30.10 H new ATOM 0 HB3 SER A 7 -2.116 -10.897 -2.655 1.00 30.10 H new ATOM 0 HG SER A 7 -1.265 -8.511 -3.617 1.00 74.34 H new ATOM 59 N ARG A 8 1.284 -12.664 -3.007 1.00 44.32 N ATOM 60 CA ARG A 8 1.619 -14.071 -3.272 1.00 51.24 C ATOM 61 C ARG A 8 1.973 -14.758 -1.968 1.00 33.20 C ATOM 62 O ARG A 8 1.947 -15.974 -1.868 1.00 4.15 O ATOM 63 CB ARG A 8 2.812 -14.198 -4.243 1.00 5.21 C ATOM 64 CG ARG A 8 2.635 -13.469 -5.555 1.00 44.04 C ATOM 65 CD ARG A 8 1.477 -14.001 -6.369 1.00 21.35 C ATOM 66 NE ARG A 8 1.188 -13.133 -7.524 1.00 12.05 N ATOM 67 CZ ARG A 8 1.475 -13.413 -8.798 1.00 21.32 C ATOM 68 NH1 ARG A 8 2.123 -14.538 -9.109 1.00 13.22 N ATOM 69 NH2 ARG A 8 1.104 -12.585 -9.763 1.00 45.04 N ATOM 0 H ARG A 8 1.953 -11.992 -3.384 1.00 44.32 H new ATOM 0 HA ARG A 8 0.750 -14.541 -3.731 1.00 51.24 H new ATOM 0 HB2 ARG A 8 3.707 -13.819 -3.750 1.00 5.21 H new ATOM 0 HB3 ARG A 8 2.985 -15.254 -4.450 1.00 5.21 H new ATOM 0 HG2 ARG A 8 2.478 -12.409 -5.358 1.00 44.04 H new ATOM 0 HG3 ARG A 8 3.552 -13.552 -6.138 1.00 44.04 H new ATOM 0 HD2 ARG A 8 1.707 -15.008 -6.717 1.00 21.35 H new ATOM 0 HD3 ARG A 8 0.591 -14.077 -5.738 1.00 21.35 H new ATOM 0 HE ARG A 8 0.729 -12.242 -7.334 1.00 12.05 H new ATOM 0 HH11 ARG A 8 2.401 -15.187 -8.373 1.00 13.22 H new ATOM 0 HH12 ARG A 8 2.341 -14.749 -10.083 1.00 13.22 H new ATOM 0 HH21 ARG A 8 0.597 -11.730 -9.534 1.00 45.04 H new ATOM 0 HH22 ARG A 8 1.325 -12.803 -10.735 1.00 45.04 H new ATOM 70 N CYS A 9 2.316 -13.959 -0.988 1.00 1.23 N ATOM 71 CA CYS A 9 2.684 -14.442 0.298 1.00 73.05 C ATOM 72 C CYS A 9 1.656 -14.006 1.346 1.00 55.25 C ATOM 73 O CYS A 9 1.876 -14.144 2.546 1.00 31.32 O ATOM 74 CB CYS A 9 4.043 -13.880 0.624 1.00 0.24 C ATOM 75 SG CYS A 9 5.283 -14.182 -0.679 1.00 12.01 S ATOM 0 H CYS A 9 2.344 -12.943 -1.073 1.00 1.23 H new ATOM 0 HA CYS A 9 2.714 -15.532 0.302 1.00 73.05 H new ATOM 0 HB2 CYS A 9 3.954 -12.806 0.789 1.00 0.24 H new ATOM 0 HB3 CYS A 9 4.395 -14.318 1.558 1.00 0.24 H new ATOM 144 N TRP A 21 5.716 -12.091 -12.703 1.00 71.21 N ATOM 145 CA TRP A 21 5.423 -12.162 -11.293 1.00 0.32 C ATOM 146 C TRP A 21 5.257 -13.626 -10.900 1.00 62.41 C ATOM 147 O TRP A 21 4.172 -14.189 -10.992 1.00 34.41 O ATOM 148 CB TRP A 21 4.152 -11.344 -10.969 1.00 74.45 C ATOM 149 CG TRP A 21 4.045 -10.108 -11.824 1.00 74.23 C ATOM 150 CD1 TRP A 21 4.682 -8.900 -11.663 1.00 52.53 C ATOM 151 CD2 TRP A 21 3.257 -9.982 -13.008 1.00 0.52 C ATOM 152 NE1 TRP A 21 4.360 -8.066 -12.715 1.00 13.55 N ATOM 153 CE2 TRP A 21 3.483 -8.705 -13.520 1.00 4.13 C ATOM 154 CE3 TRP A 21 2.384 -10.830 -13.691 1.00 33.34 C ATOM 155 CZ2 TRP A 21 2.897 -8.254 -14.653 1.00 4.43 C ATOM 156 CZ3 TRP A 21 1.785 -10.363 -14.842 1.00 72.51 C ATOM 157 CH2 TRP A 21 2.046 -9.080 -15.315 1.00 14.15 C ATOM 0 HA TRP A 21 6.243 -11.732 -10.718 1.00 0.32 H new ATOM 0 HB2 TRP A 21 3.271 -11.967 -11.121 1.00 74.45 H new ATOM 0 HB3 TRP A 21 4.163 -11.058 -9.917 1.00 74.45 H new ATOM 0 HD1 TRP A 21 5.333 -8.643 -10.841 1.00 52.53 H new ATOM 0 HE1 TRP A 21 4.724 -7.124 -12.860 1.00 13.55 H new ATOM 0 HE3 TRP A 21 2.183 -11.827 -13.327 1.00 33.34 H new ATOM 0 HZ2 TRP A 21 3.101 -7.260 -15.023 1.00 4.43 H new ATOM 0 HZ3 TRP A 21 1.104 -11.002 -15.384 1.00 72.51 H new ATOM 0 HH2 TRP A 21 1.566 -8.737 -16.220 1.00 14.15 H new ATOM 158 N ARG A 22 6.361 -14.248 -10.527 1.00 44.32 N ATOM 159 CA ARG A 22 6.395 -15.681 -10.167 1.00 60.44 C ATOM 160 C ARG A 22 6.390 -15.837 -8.691 1.00 1.20 C ATOM 161 O ARG A 22 6.522 -16.933 -8.193 1.00 41.52 O ATOM 162 CB ARG A 22 7.637 -16.417 -10.742 1.00 21.11 C ATOM 163 CG ARG A 22 7.795 -16.370 -12.258 1.00 73.33 C ATOM 164 CD ARG A 22 8.382 -15.051 -12.713 1.00 24.03 C ATOM 165 NE ARG A 22 8.421 -14.927 -14.163 1.00 71.31 N ATOM 166 CZ ARG A 22 9.500 -14.603 -14.883 1.00 51.34 C ATOM 167 NH1 ARG A 22 10.691 -14.465 -14.304 1.00 41.32 N ATOM 168 NH2 ARG A 22 9.381 -14.405 -16.186 1.00 71.13 N ATOM 0 H ARG A 22 7.268 -13.786 -10.460 1.00 44.32 H new ATOM 0 HA ARG A 22 5.505 -16.131 -10.606 1.00 60.44 H new ATOM 0 HB2 ARG A 22 8.531 -15.989 -10.289 1.00 21.11 H new ATOM 0 HB3 ARG A 22 7.592 -17.461 -10.433 1.00 21.11 H new ATOM 0 HG2 ARG A 22 8.438 -17.188 -12.584 1.00 73.33 H new ATOM 0 HG3 ARG A 22 6.825 -16.520 -12.731 1.00 73.33 H new ATOM 0 HD2 ARG A 22 7.794 -14.233 -12.298 1.00 24.03 H new ATOM 0 HD3 ARG A 22 9.392 -14.951 -12.316 1.00 24.03 H new ATOM 0 HE ARG A 22 7.554 -15.102 -14.671 1.00 71.31 H new ATOM 0 HH11 ARG A 22 10.789 -14.607 -13.299 1.00 41.32 H new ATOM 0 HH12 ARG A 22 11.506 -14.218 -14.866 1.00 41.32 H new ATOM 0 HH21 ARG A 22 8.470 -14.500 -16.635 1.00 71.13 H new ATOM 0 HH22 ARG A 22 10.200 -14.158 -16.741 1.00 71.13 H new ATOM 169 N SER A 23 6.220 -14.712 -8.010 1.00 24.44 N ATOM 170 CA SER A 23 6.405 -14.583 -6.578 1.00 55.20 C ATOM 171 C SER A 23 7.882 -14.550 -6.341 1.00 42.13 C ATOM 172 O SER A 23 8.684 -15.002 -7.192 1.00 35.04 O ATOM 173 CB SER A 23 5.730 -15.699 -5.738 1.00 14.14 C ATOM 174 OG SER A 23 5.851 -15.458 -4.341 1.00 35.40 O ATOM 0 H SER A 23 5.941 -13.839 -8.457 1.00 24.44 H new ATOM 0 HA SER A 23 5.912 -13.670 -6.244 1.00 55.20 H new ATOM 0 HB2 SER A 23 4.675 -15.767 -6.005 1.00 14.14 H new ATOM 0 HB3 SER A 23 6.182 -16.660 -5.981 1.00 14.14 H new ATOM 0 HG SER A 23 5.413 -16.181 -3.845 1.00 35.40 H new ATOM 175 N CYS A 24 8.251 -14.041 -5.260 1.00 30.24 N ATOM 176 CA CYS A 24 9.635 -13.863 -4.985 1.00 13.23 C ATOM 177 C CYS A 24 10.319 -15.189 -4.694 1.00 31.35 C ATOM 178 O CYS A 24 11.450 -15.438 -5.148 1.00 41.43 O ATOM 179 CB CYS A 24 9.849 -12.881 -3.862 1.00 73.25 C ATOM 180 SG CYS A 24 11.580 -12.466 -3.655 1.00 4.21 S ATOM 0 H CYS A 24 7.621 -13.727 -4.522 1.00 30.24 H new ATOM 0 HA CYS A 24 10.095 -13.446 -5.881 1.00 13.23 H new ATOM 0 HB2 CYS A 24 9.280 -11.973 -4.061 1.00 73.25 H new ATOM 0 HB3 CYS A 24 9.463 -13.302 -2.934 1.00 73.25 H new ATOM 181 N ASP A 25 9.618 -16.070 -3.998 1.00 63.43 N ATOM 182 CA ASP A 25 10.192 -17.346 -3.624 1.00 61.52 C ATOM 183 C ASP A 25 10.502 -18.196 -4.837 1.00 60.30 C ATOM 184 O ASP A 25 11.644 -18.616 -5.030 1.00 11.41 O ATOM 185 CB ASP A 25 9.310 -18.118 -2.657 1.00 25.34 C ATOM 186 CG ASP A 25 9.996 -19.384 -2.220 1.00 11.13 C ATOM 187 OD1 ASP A 25 10.960 -19.300 -1.445 1.00 45.03 O ATOM 188 OD2 ASP A 25 9.626 -20.476 -2.659 1.00 11.43 O ATOM 0 H ASP A 25 8.659 -15.924 -3.684 1.00 63.43 H new ATOM 0 HA ASP A 25 11.126 -17.118 -3.111 1.00 61.52 H new ATOM 0 HB2 ASP A 25 9.084 -17.500 -1.788 1.00 25.34 H new ATOM 0 HB3 ASP A 25 8.359 -18.357 -3.133 1.00 25.34 H new ATOM 189 N SER A 26 9.500 -18.410 -5.674 1.00 75.10 N ATOM 190 CA SER A 26 9.656 -19.209 -6.863 1.00 34.14 C ATOM 191 C SER A 26 10.695 -18.575 -7.809 1.00 73.40 C ATOM 192 O SER A 26 11.548 -19.276 -8.364 1.00 35.03 O ATOM 193 CB SER A 26 8.304 -19.372 -7.530 1.00 3.44 C ATOM 194 OG SER A 26 7.346 -19.805 -6.571 1.00 20.12 O ATOM 0 H SER A 26 8.561 -18.033 -5.543 1.00 75.10 H new ATOM 0 HA SER A 26 10.031 -20.198 -6.600 1.00 34.14 H new ATOM 0 HB2 SER A 26 7.989 -18.427 -7.972 1.00 3.44 H new ATOM 0 HB3 SER A 26 8.373 -20.096 -8.342 1.00 3.44 H new ATOM 0 HG SER A 26 6.473 -19.908 -7.004 1.00 20.12 H new ATOM 195 N TYR A 27 10.623 -17.253 -7.989 1.00 4.00 N ATOM 196 CA TYR A 27 11.649 -16.533 -8.748 1.00 14.55 C ATOM 197 C TYR A 27 13.085 -16.801 -8.222 1.00 53.43 C ATOM 198 O TYR A 27 13.946 -17.252 -8.993 1.00 54.31 O ATOM 199 CB TYR A 27 11.355 -15.042 -8.774 1.00 55.32 C ATOM 200 CG TYR A 27 12.378 -14.214 -9.531 1.00 73.00 C ATOM 201 CD1 TYR A 27 12.576 -14.414 -10.887 1.00 11.22 C ATOM 202 CD2 TYR A 27 13.124 -13.220 -8.895 1.00 44.30 C ATOM 203 CE1 TYR A 27 13.482 -13.661 -11.595 1.00 21.13 C ATOM 204 CE2 TYR A 27 14.044 -12.457 -9.600 1.00 72.13 C ATOM 205 CZ TYR A 27 14.215 -12.685 -10.953 1.00 24.32 C ATOM 206 OH TYR A 27 15.117 -11.926 -11.671 1.00 14.11 O ATOM 0 H TYR A 27 9.874 -16.665 -7.624 1.00 4.00 H new ATOM 0 HA TYR A 27 11.611 -16.918 -9.767 1.00 14.55 H new ATOM 0 HB2 TYR A 27 10.374 -14.885 -9.223 1.00 55.32 H new ATOM 0 HB3 TYR A 27 11.298 -14.677 -7.748 1.00 55.32 H new ATOM 0 HD1 TYR A 27 12.007 -15.177 -11.398 1.00 11.22 H new ATOM 0 HD2 TYR A 27 12.983 -13.042 -7.839 1.00 44.30 H new ATOM 0 HE1 TYR A 27 13.620 -13.833 -12.652 1.00 21.13 H new ATOM 0 HE2 TYR A 27 14.620 -11.694 -9.098 1.00 72.13 H new ATOM 0 HH TYR A 27 15.552 -11.282 -11.073 1.00 14.11 H new ATOM 207 N CYS A 28 13.343 -16.547 -6.933 1.00 42.14 N ATOM 208 CA CYS A 28 14.667 -16.766 -6.366 1.00 75.21 C ATOM 209 C CYS A 28 15.076 -18.234 -6.400 1.00 54.43 C ATOM 210 O CYS A 28 16.268 -18.534 -6.469 1.00 53.22 O ATOM 211 CB CYS A 28 14.780 -16.218 -4.940 1.00 35.05 C ATOM 212 SG CYS A 28 14.667 -14.407 -4.797 1.00 52.53 S ATOM 0 H CYS A 28 12.653 -16.192 -6.271 1.00 42.14 H new ATOM 0 HA CYS A 28 15.359 -16.211 -7.000 1.00 75.21 H new ATOM 0 HB2 CYS A 28 13.993 -16.665 -4.332 1.00 35.05 H new ATOM 0 HB3 CYS A 28 15.731 -16.542 -4.517 1.00 35.05 H new ATOM 213 N LYS A 29 14.093 -19.135 -6.394 1.00 4.15 N ATOM 214 CA LYS A 29 14.341 -20.568 -6.420 1.00 2.12 C ATOM 215 C LYS A 29 15.019 -20.942 -7.725 1.00 15.24 C ATOM 216 O LYS A 29 16.080 -21.533 -7.750 1.00 23.11 O ATOM 217 CB LYS A 29 13.008 -21.311 -6.367 1.00 42.24 C ATOM 218 CG LYS A 29 12.793 -22.235 -5.191 1.00 45.11 C ATOM 219 CD LYS A 29 12.661 -21.495 -3.875 1.00 62.42 C ATOM 220 CE LYS A 29 12.182 -22.439 -2.784 1.00 44.00 C ATOM 221 NZ LYS A 29 11.945 -21.742 -1.509 1.00 20.24 N ATOM 0 H LYS A 29 13.104 -18.887 -6.371 1.00 4.15 H new ATOM 0 HA LYS A 29 14.969 -20.834 -5.570 1.00 2.12 H new ATOM 0 HB2 LYS A 29 12.206 -20.572 -6.371 1.00 42.24 H new ATOM 0 HB3 LYS A 29 12.907 -21.895 -7.282 1.00 42.24 H new ATOM 0 HG2 LYS A 29 11.894 -22.827 -5.361 1.00 45.11 H new ATOM 0 HG3 LYS A 29 13.627 -22.933 -5.127 1.00 45.11 H new ATOM 0 HD2 LYS A 29 13.622 -21.063 -3.595 1.00 62.42 H new ATOM 0 HD3 LYS A 29 11.959 -20.668 -3.984 1.00 62.42 H new ATOM 0 HE2 LYS A 29 11.262 -22.926 -3.106 1.00 44.00 H new ATOM 0 HE3 LYS A 29 12.923 -23.224 -2.634 1.00 44.00 H new ATOM 0 HZ1 LYS A 29 11.067 -22.096 -1.078 1.00 20.24 H new ATOM 0 HZ2 LYS A 29 12.742 -21.917 -0.864 1.00 20.24 H new ATOM 0 HZ3 LYS A 29 11.858 -20.720 -1.683 1.00 20.24 H new ATOM 222 N VAL A 30 14.388 -20.550 -8.796 1.00 32.32 N ATOM 223 CA VAL A 30 14.773 -20.873 -10.093 1.00 61.43 C ATOM 224 C VAL A 30 15.965 -20.024 -10.574 1.00 52.21 C ATOM 225 O VAL A 30 16.963 -20.551 -11.108 1.00 21.12 O ATOM 226 CB VAL A 30 13.544 -20.615 -10.974 1.00 62.31 C ATOM 227 CG1 VAL A 30 13.862 -20.800 -12.388 1.00 2.44 C ATOM 228 CG2 VAL A 30 12.382 -21.501 -10.555 1.00 43.12 C ATOM 0 H VAL A 30 13.551 -19.968 -8.759 1.00 32.32 H new ATOM 0 HA VAL A 30 15.105 -21.910 -10.143 1.00 61.43 H new ATOM 0 HB VAL A 30 13.243 -19.577 -10.835 1.00 62.31 H new ATOM 0 HG11 VAL A 30 12.972 -20.611 -12.989 1.00 2.44 H new ATOM 0 HG12 VAL A 30 14.650 -20.105 -12.678 1.00 2.44 H new ATOM 0 HG13 VAL A 30 14.201 -21.823 -12.554 1.00 2.44 H new ATOM 0 HG21 VAL A 30 11.522 -21.300 -11.194 1.00 43.12 H new ATOM 0 HG22 VAL A 30 12.669 -22.548 -10.652 1.00 43.12 H new ATOM 0 HG23 VAL A 30 12.120 -21.291 -9.518 1.00 43.12 H new ATOM 229 N CYS A 31 15.865 -18.736 -10.368 1.00 53.51 N ATOM 230 CA CYS A 31 16.819 -17.797 -10.909 1.00 14.14 C ATOM 231 C CYS A 31 18.138 -17.794 -10.156 1.00 34.51 C ATOM 232 O CYS A 31 19.142 -18.243 -10.675 1.00 24.23 O ATOM 233 CB CYS A 31 16.204 -16.402 -10.978 1.00 4.11 C ATOM 234 SG CYS A 31 16.663 -15.467 -12.464 1.00 1.41 S ATOM 0 H CYS A 31 15.120 -18.306 -9.820 1.00 53.51 H new ATOM 0 HA CYS A 31 17.059 -18.123 -11.921 1.00 14.14 H new ATOM 0 HB2 CYS A 31 15.118 -16.492 -10.939 1.00 4.11 H new ATOM 0 HB3 CYS A 31 16.509 -15.837 -10.097 1.00 4.11 H new ATOM 235 N PHE A 32 18.122 -17.394 -8.918 1.00 4.44 N ATOM 236 CA PHE A 32 19.362 -17.217 -8.165 1.00 54.52 C ATOM 237 C PHE A 32 19.677 -18.445 -7.348 1.00 65.14 C ATOM 238 O PHE A 32 20.633 -18.459 -6.585 1.00 41.51 O ATOM 239 CB PHE A 32 19.254 -16.005 -7.252 1.00 23.05 C ATOM 240 CG PHE A 32 19.031 -14.701 -7.974 1.00 35.30 C ATOM 241 CD1 PHE A 32 17.757 -14.301 -8.345 1.00 1.03 C ATOM 242 CD2 PHE A 32 20.099 -13.873 -8.276 1.00 21.42 C ATOM 243 CE1 PHE A 32 17.556 -13.106 -9.001 1.00 33.21 C ATOM 244 CE2 PHE A 32 19.903 -12.677 -8.933 1.00 52.31 C ATOM 245 CZ PHE A 32 18.629 -12.292 -9.296 1.00 61.12 C ATOM 0 H PHE A 32 17.273 -17.180 -8.395 1.00 4.44 H new ATOM 0 HA PHE A 32 20.171 -17.059 -8.878 1.00 54.52 H new ATOM 0 HB2 PHE A 32 18.433 -16.164 -6.552 1.00 23.05 H new ATOM 0 HB3 PHE A 32 20.167 -15.928 -6.661 1.00 23.05 H new ATOM 0 HD1 PHE A 32 16.912 -14.933 -8.117 1.00 1.03 H new ATOM 0 HD2 PHE A 32 21.099 -14.168 -7.993 1.00 21.42 H new ATOM 0 HE1 PHE A 32 16.558 -12.807 -9.284 1.00 33.21 H new ATOM 0 HE2 PHE A 32 20.746 -12.042 -9.163 1.00 52.31 H new ATOM 0 HZ PHE A 32 18.472 -11.355 -9.810 1.00 61.12 H new ATOM 246 N LYS A 33 18.906 -19.488 -7.598 1.00 12.30 N ATOM 247 CA LYS A 33 18.931 -20.728 -6.859 1.00 52.04 C ATOM 248 C LYS A 33 19.164 -20.538 -5.356 1.00 34.34 C ATOM 249 O LYS A 33 20.180 -20.923 -4.790 1.00 72.12 O ATOM 250 CB LYS A 33 19.784 -21.766 -7.589 1.00 11.21 C ATOM 251 CG LYS A 33 19.044 -22.242 -8.853 1.00 43.20 C ATOM 252 CD LYS A 33 19.924 -22.878 -9.919 1.00 35.21 C ATOM 253 CE LYS A 33 20.710 -21.836 -10.726 1.00 44.13 C ATOM 254 NZ LYS A 33 19.833 -20.811 -11.376 1.00 72.42 N ATOM 0 H LYS A 33 18.220 -19.490 -8.352 1.00 12.30 H new ATOM 0 HA LYS A 33 17.933 -21.166 -6.846 1.00 52.04 H new ATOM 0 HB2 LYS A 33 20.748 -21.335 -7.860 1.00 11.21 H new ATOM 0 HB3 LYS A 33 19.986 -22.612 -6.933 1.00 11.21 H new ATOM 0 HG2 LYS A 33 18.281 -22.962 -8.558 1.00 43.20 H new ATOM 0 HG3 LYS A 33 18.526 -21.390 -9.293 1.00 43.20 H new ATOM 0 HD2 LYS A 33 20.622 -23.569 -9.446 1.00 35.21 H new ATOM 0 HD3 LYS A 33 19.303 -23.465 -10.596 1.00 35.21 H new ATOM 0 HE2 LYS A 33 21.418 -21.334 -10.067 1.00 44.13 H new ATOM 0 HE3 LYS A 33 21.294 -22.345 -11.493 1.00 44.13 H new ATOM 0 HZ1 LYS A 33 20.085 -20.726 -12.381 1.00 72.42 H new ATOM 0 HZ2 LYS A 33 18.838 -21.102 -11.292 1.00 72.42 H new ATOM 0 HZ3 LYS A 33 19.966 -19.893 -10.907 1.00 72.42 H new ATOM 255 N ALA A 34 18.234 -19.784 -4.793 1.00 51.14 N ATOM 256 CA ALA A 34 18.182 -19.398 -3.399 1.00 74.12 C ATOM 257 C ALA A 34 17.382 -20.394 -2.576 1.00 73.55 C ATOM 258 O ALA A 34 16.691 -21.252 -3.139 1.00 41.13 O ATOM 259 CB ALA A 34 17.530 -18.022 -3.340 1.00 71.33 C ATOM 0 H ALA A 34 17.453 -19.406 -5.329 1.00 51.14 H new ATOM 0 HA ALA A 34 19.188 -19.377 -2.980 1.00 74.12 H new ATOM 0 HB1 ALA A 34 17.471 -17.692 -2.303 1.00 71.33 H new ATOM 0 HB2 ALA A 34 18.126 -17.312 -3.913 1.00 71.33 H new ATOM 0 HB3 ALA A 34 16.526 -18.077 -3.761 1.00 71.33 H new ATOM 260 N ASP A 35 17.426 -20.254 -1.239 1.00 63.03 N ATOM 261 CA ASP A 35 16.676 -21.152 -0.379 1.00 14.31 C ATOM 262 C ASP A 35 15.295 -20.657 -0.375 1.00 73.41 C ATOM 263 O ASP A 35 14.334 -21.434 -0.371 1.00 72.15 O ATOM 264 CB ASP A 35 17.230 -21.281 1.076 1.00 61.31 C ATOM 265 CG ASP A 35 16.937 -20.125 2.050 1.00 2.03 C ATOM 266 OD1 ASP A 35 15.811 -20.042 2.611 1.00 53.43 O ATOM 267 OD2 ASP A 35 17.849 -19.331 2.314 1.00 43.34 O ATOM 0 H ASP A 35 17.965 -19.539 -0.750 1.00 63.03 H new ATOM 0 HA ASP A 35 16.757 -22.164 -0.775 1.00 14.31 H new ATOM 0 HB2 ASP A 35 16.828 -22.197 1.510 1.00 61.31 H new ATOM 0 HB3 ASP A 35 18.311 -21.405 1.015 1.00 61.31 H new ATOM 268 N ARG A 36 15.173 -19.347 -0.432 1.00 60.11 N ATOM 269 CA ARG A 36 13.882 -18.754 -0.572 1.00 71.11 C ATOM 270 C ARG A 36 14.012 -17.361 -1.114 1.00 3.32 C ATOM 271 O ARG A 36 15.130 -16.803 -1.201 1.00 64.52 O ATOM 272 CB ARG A 36 13.123 -18.742 0.760 1.00 51.03 C ATOM 273 CG ARG A 36 13.701 -17.806 1.768 1.00 43.23 C ATOM 274 CD ARG A 36 13.059 -17.963 3.110 1.00 2.43 C ATOM 275 NE ARG A 36 13.594 -16.988 4.041 1.00 13.40 N ATOM 276 CZ ARG A 36 14.692 -17.136 4.768 1.00 65.35 C ATOM 277 NH1 ARG A 36 15.520 -18.190 4.574 1.00 23.43 N ATOM 278 NH2 ARG A 36 15.013 -16.168 5.617 1.00 22.52 N ATOM 0 H ARG A 36 15.950 -18.688 -0.383 1.00 60.11 H new ATOM 0 HA ARG A 36 13.307 -19.358 -1.274 1.00 71.11 H new ATOM 0 HB2 ARG A 36 12.085 -18.467 0.575 1.00 51.03 H new ATOM 0 HB3 ARG A 36 13.117 -19.750 1.174 1.00 51.03 H new ATOM 0 HG2 ARG A 36 14.773 -17.984 1.856 1.00 43.23 H new ATOM 0 HG3 ARG A 36 13.575 -16.779 1.424 1.00 43.23 H new ATOM 0 HD2 ARG A 36 11.980 -17.837 3.021 1.00 2.43 H new ATOM 0 HD3 ARG A 36 13.233 -18.970 3.488 1.00 2.43 H new ATOM 0 HE ARG A 36 13.081 -16.113 4.145 1.00 13.40 H new ATOM 0 HH11 ARG A 36 15.302 -18.885 3.860 1.00 23.43 H new ATOM 0 HH12 ARG A 36 16.361 -18.289 5.142 1.00 23.43 H new ATOM 0 HH21 ARG A 36 14.421 -15.341 5.695 1.00 22.52 H new ATOM 0 HH22 ARG A 36 15.852 -16.251 6.191 1.00 22.52 H new ATOM 279 N GLY A 37 12.908 -16.825 -1.495 1.00 43.23 N ATOM 280 CA GLY A 37 12.836 -15.480 -1.932 1.00 55.44 C ATOM 281 C GLY A 37 11.843 -14.784 -1.082 1.00 52.41 C ATOM 282 O GLY A 37 10.726 -15.277 -0.917 1.00 45.23 O ATOM 0 H GLY A 37 12.015 -17.318 -1.512 1.00 43.23 H new ATOM 0 HA2 GLY A 37 13.811 -14.999 -1.853 1.00 55.44 H new ATOM 0 HA3 GLY A 37 12.542 -15.434 -2.980 1.00 55.44 H new ATOM 283 N GLU A 38 12.215 -13.682 -0.518 1.00 71.14 N ATOM 284 CA GLU A 38 11.329 -13.008 0.377 1.00 62.31 C ATOM 285 C GLU A 38 10.653 -11.858 -0.323 1.00 35.43 C ATOM 286 O GLU A 38 11.295 -10.912 -0.769 1.00 23.22 O ATOM 287 CB GLU A 38 12.049 -12.594 1.657 1.00 73.43 C ATOM 288 CG GLU A 38 12.710 -13.795 2.337 1.00 2.24 C ATOM 289 CD GLU A 38 13.246 -13.526 3.726 1.00 33.35 C ATOM 290 OE1 GLU A 38 13.851 -12.474 3.943 1.00 43.10 O ATOM 291 OE2 GLU A 38 13.067 -14.383 4.622 1.00 61.24 O ATOM 0 H GLU A 38 13.119 -13.231 -0.658 1.00 71.14 H new ATOM 0 HA GLU A 38 10.542 -13.696 0.686 1.00 62.31 H new ATOM 0 HB2 GLU A 38 12.805 -11.843 1.425 1.00 73.43 H new ATOM 0 HB3 GLU A 38 11.339 -12.131 2.342 1.00 73.43 H new ATOM 0 HG2 GLU A 38 11.984 -14.606 2.394 1.00 2.24 H new ATOM 0 HG3 GLU A 38 13.529 -14.144 1.709 1.00 2.24 H new ATOM 292 N CYS A 39 9.368 -12.012 -0.452 1.00 44.12 N ATOM 293 CA CYS A 39 8.464 -11.110 -1.136 1.00 62.40 C ATOM 294 C CYS A 39 8.137 -9.892 -0.295 1.00 4.30 C ATOM 295 O CYS A 39 7.453 -9.979 0.734 1.00 63.11 O ATOM 296 CB CYS A 39 7.213 -11.910 -1.423 1.00 73.33 C ATOM 297 SG CYS A 39 6.856 -13.090 -0.058 1.00 24.55 S ATOM 0 H CYS A 39 8.884 -12.820 -0.060 1.00 44.12 H new ATOM 0 HA CYS A 39 8.921 -10.730 -2.050 1.00 62.40 H new ATOM 0 HB2 CYS A 39 6.368 -11.235 -1.555 1.00 73.33 H new ATOM 0 HB3 CYS A 39 7.333 -12.456 -2.358 1.00 73.33 H new ATOM 298 N TYR A 40 8.687 -8.787 -0.679 1.00 34.15 N ATOM 299 CA TYR A 40 8.429 -7.536 -0.021 1.00 41.15 C ATOM 300 C TYR A 40 8.319 -6.460 -1.048 1.00 52.31 C ATOM 301 O TYR A 40 8.855 -6.603 -2.119 1.00 22.44 O ATOM 302 CB TYR A 40 9.547 -7.205 0.965 1.00 31.21 C ATOM 303 CG TYR A 40 10.913 -7.087 0.281 1.00 43.34 C ATOM 304 CD1 TYR A 40 11.314 -5.903 -0.281 1.00 74.30 C ATOM 305 CD2 TYR A 40 11.807 -8.152 0.241 1.00 1.15 C ATOM 306 CE1 TYR A 40 12.555 -5.773 -0.864 1.00 20.52 C ATOM 307 CE2 TYR A 40 13.042 -8.023 -0.334 1.00 55.42 C ATOM 308 CZ TYR A 40 13.412 -6.836 -0.883 1.00 31.23 C ATOM 309 OH TYR A 40 14.651 -6.709 -1.464 1.00 63.34 O ATOM 0 H TYR A 40 9.334 -8.720 -1.464 1.00 34.15 H new ATOM 0 HA TYR A 40 7.496 -7.611 0.537 1.00 41.15 H new ATOM 0 HB2 TYR A 40 9.315 -6.268 1.472 1.00 31.21 H new ATOM 0 HB3 TYR A 40 9.593 -7.979 1.731 1.00 31.21 H new ATOM 0 HD1 TYR A 40 10.644 -5.056 -0.266 1.00 74.30 H new ATOM 0 HD2 TYR A 40 11.521 -9.100 0.672 1.00 1.15 H new ATOM 0 HE1 TYR A 40 12.850 -4.832 -1.305 1.00 20.52 H new ATOM 0 HE2 TYR A 40 13.721 -8.863 -0.352 1.00 55.42 H new ATOM 0 HH TYR A 40 14.958 -5.782 -1.380 1.00 63.34 H new ATOM 310 N ASP A 41 7.696 -5.373 -0.675 1.00 30.23 N ATOM 311 CA ASP A 41 7.460 -4.253 -1.564 1.00 25.11 C ATOM 312 C ASP A 41 8.736 -3.651 -2.111 1.00 1.04 C ATOM 313 O ASP A 41 9.716 -3.452 -1.383 1.00 25.11 O ATOM 314 CB ASP A 41 6.634 -3.160 -0.887 1.00 0.31 C ATOM 315 CG ASP A 41 5.247 -3.607 -0.547 1.00 12.25 C ATOM 316 OD1 ASP A 41 4.584 -4.242 -1.393 1.00 4.24 O ATOM 317 OD2 ASP A 41 4.753 -3.332 0.558 1.00 61.54 O ATOM 0 H ASP A 41 7.331 -5.233 0.267 1.00 30.23 H new ATOM 0 HA ASP A 41 6.898 -4.664 -2.403 1.00 25.11 H new ATOM 0 HB2 ASP A 41 7.141 -2.839 0.023 1.00 0.31 H new ATOM 0 HB3 ASP A 41 6.580 -2.292 -1.544 1.00 0.31 H new ATOM 318 N SER A 42 8.702 -3.417 -3.408 1.00 12.33 N ATOM 319 CA SER A 42 9.731 -2.764 -4.183 1.00 34.04 C ATOM 320 C SER A 42 10.406 -1.592 -3.446 1.00 24.20 C ATOM 321 O SER A 42 9.746 -0.647 -3.052 1.00 21.33 O ATOM 322 CB SER A 42 9.057 -2.183 -5.406 1.00 44.41 C ATOM 323 OG SER A 42 8.520 -3.160 -6.266 1.00 4.33 O ATOM 0 H SER A 42 7.905 -3.696 -3.981 1.00 12.33 H new ATOM 0 HA SER A 42 10.500 -3.504 -4.404 1.00 34.04 H new ATOM 0 HB2 SER A 42 8.259 -1.512 -5.088 1.00 44.41 H new ATOM 0 HB3 SER A 42 9.779 -1.581 -5.958 1.00 44.41 H new ATOM 0 HG SER A 42 8.224 -3.932 -5.740 1.00 4.33 H new ATOM 324 N PRO A 43 11.749 -1.608 -3.330 1.00 43.43 N ATOM 325 CA PRO A 43 12.490 -0.515 -2.682 1.00 51.51 C ATOM 326 C PRO A 43 12.430 0.781 -3.516 1.00 22.34 C ATOM 327 O PRO A 43 12.697 1.864 -3.025 1.00 44.34 O ATOM 328 CB PRO A 43 13.929 -1.047 -2.608 1.00 13.22 C ATOM 329 CG PRO A 43 14.016 -2.095 -3.668 1.00 10.42 C ATOM 330 CD PRO A 43 12.642 -2.693 -3.792 1.00 5.40 C ATOM 0 HA PRO A 43 12.078 -0.255 -1.707 1.00 51.51 H new ATOM 0 HB2 PRO A 43 14.652 -0.250 -2.782 1.00 13.22 H new ATOM 0 HB3 PRO A 43 14.144 -1.464 -1.624 1.00 13.22 H new ATOM 0 HG2 PRO A 43 14.338 -1.663 -4.615 1.00 10.42 H new ATOM 0 HG3 PRO A 43 14.748 -2.857 -3.401 1.00 10.42 H new ATOM 0 HD2 PRO A 43 12.422 -2.983 -4.819 1.00 5.40 H new ATOM 0 HD3 PRO A 43 12.537 -3.588 -3.178 1.00 5.40 H new ATOM 331 N SER A 44 12.087 0.634 -4.781 1.00 71.40 N ATOM 332 CA SER A 44 11.946 1.756 -5.683 1.00 44.41 C ATOM 333 C SER A 44 10.461 1.986 -6.013 1.00 50.23 C ATOM 334 O SER A 44 10.129 2.760 -6.894 1.00 10.10 O ATOM 335 CB SER A 44 12.749 1.469 -6.947 1.00 73.03 C ATOM 336 OG SER A 44 14.085 1.116 -6.605 1.00 51.40 O ATOM 0 H SER A 44 11.898 -0.271 -5.212 1.00 71.40 H new ATOM 0 HA SER A 44 12.326 2.664 -5.215 1.00 44.41 H new ATOM 0 HB2 SER A 44 12.282 0.659 -7.508 1.00 73.03 H new ATOM 0 HB3 SER A 44 12.750 2.346 -7.594 1.00 73.03 H new ATOM 0 HG SER A 44 14.594 0.931 -7.422 1.00 51.40 H new ATOM 337 N LEU A 45 9.598 1.289 -5.265 1.00 42.30 N ATOM 338 CA LEU A 45 8.135 1.343 -5.386 1.00 70.32 C ATOM 339 C LEU A 45 7.570 1.258 -6.803 1.00 73.24 C ATOM 340 O LEU A 45 7.262 2.259 -7.442 1.00 52.11 O ATOM 341 CB LEU A 45 7.520 2.492 -4.587 1.00 54.11 C ATOM 342 CG LEU A 45 7.710 2.409 -3.072 1.00 63.31 C ATOM 343 CD1 LEU A 45 7.022 3.570 -2.378 1.00 3.21 C ATOM 344 CD2 LEU A 45 7.196 1.072 -2.541 1.00 51.15 C ATOM 0 H LEU A 45 9.909 0.650 -4.533 1.00 42.30 H new ATOM 0 HA LEU A 45 7.817 0.406 -4.928 1.00 70.32 H new ATOM 0 HB2 LEU A 45 7.950 3.429 -4.940 1.00 54.11 H new ATOM 0 HB3 LEU A 45 6.452 2.531 -4.801 1.00 54.11 H new ATOM 0 HG LEU A 45 8.776 2.474 -2.855 1.00 63.31 H new ATOM 0 HD11 LEU A 45 7.171 3.490 -1.301 1.00 3.21 H new ATOM 0 HD12 LEU A 45 7.445 4.509 -2.734 1.00 3.21 H new ATOM 0 HD13 LEU A 45 5.955 3.546 -2.600 1.00 3.21 H new ATOM 0 HD21 LEU A 45 7.339 1.030 -1.461 1.00 51.15 H new ATOM 0 HD22 LEU A 45 6.135 0.973 -2.771 1.00 51.15 H new ATOM 0 HD23 LEU A 45 7.747 0.258 -3.012 1.00 51.15 H new ATOM 345 N ASN A 46 7.409 0.042 -7.281 1.00 61.43 N ATOM 346 CA ASN A 46 6.809 -0.181 -8.588 1.00 20.44 C ATOM 347 C ASN A 46 5.299 -0.318 -8.386 1.00 34.44 C ATOM 348 O ASN A 46 4.518 -0.288 -9.338 1.00 50.32 O ATOM 349 CB ASN A 46 7.396 -1.465 -9.226 1.00 41.11 C ATOM 350 CG ASN A 46 7.053 -1.650 -10.710 1.00 55.32 C ATOM 351 OD1 ASN A 46 6.052 -2.282 -11.085 1.00 54.42 O ATOM 352 ND2 ASN A 46 7.893 -1.114 -11.569 1.00 24.00 N ATOM 0 H ASN A 46 7.683 -0.808 -6.789 1.00 61.43 H new ATOM 0 HA ASN A 46 7.022 0.650 -9.260 1.00 20.44 H new ATOM 0 HB2 ASN A 46 8.480 -1.448 -9.116 1.00 41.11 H new ATOM 0 HB3 ASN A 46 7.033 -2.330 -8.671 1.00 41.11 H new ATOM 0 HD21 ASN A 46 7.730 -1.212 -12.571 1.00 24.00 H new ATOM 0 HD22 ASN A 46 8.707 -0.600 -11.233 1.00 24.00 H new ATOM 353 N CYS A 47 4.930 -0.378 -7.108 1.00 50.22 N ATOM 354 CA CYS A 47 3.571 -0.607 -6.595 1.00 22.34 C ATOM 355 C CYS A 47 2.441 0.241 -7.240 1.00 62.14 C ATOM 356 O CYS A 47 1.445 -0.339 -7.661 1.00 11.13 O ATOM 357 CB CYS A 47 3.546 -0.452 -5.064 1.00 45.23 C ATOM 358 SG CYS A 47 4.796 -1.452 -4.161 1.00 74.11 S ATOM 0 H CYS A 47 5.608 -0.262 -6.355 1.00 50.22 H new ATOM 0 HA CYS A 47 3.341 -1.631 -6.889 1.00 22.34 H new ATOM 0 HB2 CYS A 47 3.697 0.599 -4.818 1.00 45.23 H new ATOM 0 HB3 CYS A 47 2.555 -0.725 -4.702 1.00 45.23 H new ATOM 359 N PRO A 48 2.546 1.616 -7.341 1.00 4.21 N ATOM 360 CA PRO A 48 1.456 2.442 -7.897 1.00 53.21 C ATOM 361 C PRO A 48 1.364 2.315 -9.421 1.00 11.24 C ATOM 362 O PRO A 48 1.768 3.212 -10.169 1.00 64.20 O ATOM 363 CB PRO A 48 1.826 3.885 -7.487 1.00 1.00 C ATOM 364 CG PRO A 48 3.016 3.757 -6.583 1.00 33.31 C ATOM 365 CD PRO A 48 3.686 2.467 -6.951 1.00 13.44 C ATOM 0 HA PRO A 48 0.481 2.132 -7.522 1.00 53.21 H new ATOM 0 HB2 PRO A 48 2.062 4.492 -8.361 1.00 1.00 H new ATOM 0 HB3 PRO A 48 0.996 4.372 -6.975 1.00 1.00 H new ATOM 0 HG2 PRO A 48 3.696 4.599 -6.713 1.00 33.31 H new ATOM 0 HG3 PRO A 48 2.711 3.752 -5.537 1.00 33.31 H new ATOM 0 HD2 PRO A 48 4.394 2.597 -7.769 1.00 13.44 H new ATOM 0 HD3 PRO A 48 4.240 2.044 -6.113 1.00 13.44 H new ATOM 366 N HIS A 49 0.896 1.169 -9.857 1.00 11.53 N ATOM 367 CA HIS A 49 0.779 0.780 -11.253 1.00 61.35 C ATOM 368 C HIS A 49 -0.149 -0.404 -11.278 1.00 23.10 C ATOM 369 O HIS A 49 -0.620 -0.799 -10.243 1.00 5.44 O ATOM 370 CB HIS A 49 2.170 0.315 -11.792 1.00 34.01 C ATOM 371 CG HIS A 49 3.179 1.404 -12.039 1.00 14.55 C ATOM 372 ND1 HIS A 49 4.307 1.553 -11.277 1.00 63.10 N ATOM 373 CD2 HIS A 49 3.220 2.398 -12.960 1.00 15.00 C ATOM 374 CE1 HIS A 49 5.004 2.584 -11.703 1.00 32.01 C ATOM 375 NE2 HIS A 49 4.367 3.121 -12.728 1.00 21.42 N ATOM 0 H HIS A 49 0.569 0.443 -9.220 1.00 11.53 H new ATOM 0 HA HIS A 49 0.419 1.610 -11.861 1.00 61.35 H new ATOM 0 HB2 HIS A 49 2.595 -0.393 -11.080 1.00 34.01 H new ATOM 0 HB3 HIS A 49 2.014 -0.227 -12.725 1.00 34.01 H new ATOM 0 HD1 HIS A 49 4.568 0.953 -10.495 1.00 63.10 H new ATOM 0 HD2 HIS A 49 2.489 2.587 -13.732 1.00 15.00 H new ATOM 0 HE1 HIS A 49 5.938 2.932 -11.286 1.00 32.01 H new ATOM 376 N ARG A 50 -0.383 -1.006 -12.440 1.00 43.42 N ATOM 377 CA ARG A 50 -1.115 -2.275 -12.469 1.00 31.31 C ATOM 378 C ARG A 50 -0.086 -3.429 -12.335 1.00 63.35 C ATOM 379 O ARG A 50 -0.341 -4.567 -12.664 1.00 3.34 O ATOM 380 CB ARG A 50 -2.034 -2.415 -13.738 1.00 14.21 C ATOM 381 CG ARG A 50 -2.817 -3.761 -13.823 1.00 43.02 C ATOM 382 CD ARG A 50 -3.503 -4.092 -12.488 1.00 71.43 C ATOM 383 NE ARG A 50 -4.001 -5.491 -12.394 1.00 0.22 N ATOM 384 CZ ARG A 50 -3.317 -6.501 -11.762 1.00 32.32 C ATOM 385 NH1 ARG A 50 -2.004 -6.444 -11.618 1.00 2.03 N ATOM 386 NH2 ARG A 50 -3.932 -7.609 -11.373 1.00 34.54 N ATOM 0 H ARG A 50 -0.088 -0.652 -13.350 1.00 43.42 H new ATOM 0 HA ARG A 50 -1.808 -2.315 -11.629 1.00 31.31 H new ATOM 0 HB2 ARG A 50 -2.749 -1.592 -13.746 1.00 14.21 H new ATOM 0 HB3 ARG A 50 -1.418 -2.311 -14.631 1.00 14.21 H new ATOM 0 HG2 ARG A 50 -3.565 -3.700 -14.614 1.00 43.02 H new ATOM 0 HG3 ARG A 50 -2.133 -4.566 -14.093 1.00 43.02 H new ATOM 0 HD2 ARG A 50 -2.799 -3.912 -11.675 1.00 71.43 H new ATOM 0 HD3 ARG A 50 -4.340 -3.409 -12.342 1.00 71.43 H new ATOM 0 HE ARG A 50 -4.900 -5.712 -12.822 1.00 0.22 H new ATOM 0 HH11 ARG A 50 -1.486 -5.643 -11.978 1.00 2.03 H new ATOM 0 HH12 ARG A 50 -1.509 -7.201 -11.147 1.00 2.03 H new ATOM 0 HH21 ARG A 50 -4.931 -7.724 -11.541 1.00 34.54 H new ATOM 0 HH22 ARG A 50 -3.406 -8.347 -10.905 1.00 34.54 H new ATOM 387 N LEU A 51 1.029 -3.084 -11.723 1.00 34.32 N ATOM 388 CA LEU A 51 2.170 -3.933 -11.526 1.00 42.44 C ATOM 389 C LEU A 51 2.600 -4.739 -12.712 1.00 22.51 C ATOM 390 O LEU A 51 2.227 -5.872 -12.851 1.00 73.21 O ATOM 391 CB LEU A 51 2.018 -4.780 -10.314 1.00 22.35 C ATOM 392 CG LEU A 51 2.239 -4.082 -9.003 1.00 2.40 C ATOM 393 CD1 LEU A 51 2.163 -5.071 -7.861 1.00 40.22 C ATOM 394 CD2 LEU A 51 3.563 -3.365 -9.044 1.00 73.22 C ATOM 0 H LEU A 51 1.163 -2.152 -11.331 1.00 34.32 H new ATOM 0 HA LEU A 51 2.993 -3.235 -11.372 1.00 42.44 H new ATOM 0 HB2 LEU A 51 1.015 -5.206 -10.314 1.00 22.35 H new ATOM 0 HB3 LEU A 51 2.718 -5.613 -10.384 1.00 22.35 H new ATOM 0 HG LEU A 51 1.455 -3.343 -8.836 1.00 2.40 H new ATOM 0 HD11 LEU A 51 2.325 -4.550 -6.917 1.00 40.22 H new ATOM 0 HD12 LEU A 51 1.180 -5.541 -7.852 1.00 40.22 H new ATOM 0 HD13 LEU A 51 2.929 -5.835 -7.990 1.00 40.22 H new ATOM 0 HD21 LEU A 51 3.730 -2.856 -8.095 1.00 73.22 H new ATOM 0 HD22 LEU A 51 4.362 -4.086 -9.215 1.00 73.22 H new ATOM 0 HD23 LEU A 51 3.556 -2.634 -9.852 1.00 73.22 H new ATOM 395 N PRO A 52 3.367 -4.141 -13.616 1.00 30.14 N ATOM 396 CA PRO A 52 3.911 -4.868 -14.734 1.00 70.42 C ATOM 397 C PRO A 52 5.134 -5.651 -14.382 1.00 1.11 C ATOM 398 O PRO A 52 5.501 -6.586 -15.063 1.00 44.24 O ATOM 399 CB PRO A 52 4.315 -3.809 -15.701 1.00 71.43 C ATOM 400 CG PRO A 52 3.737 -2.536 -15.190 1.00 33.05 C ATOM 401 CD PRO A 52 3.661 -2.720 -13.706 1.00 42.24 C ATOM 0 HA PRO A 52 3.177 -5.581 -15.108 1.00 70.42 H new ATOM 0 HB2 PRO A 52 5.401 -3.742 -15.773 1.00 71.43 H new ATOM 0 HB3 PRO A 52 3.942 -4.032 -16.701 1.00 71.43 H new ATOM 0 HG2 PRO A 52 4.364 -1.684 -15.451 1.00 33.05 H new ATOM 0 HG3 PRO A 52 2.751 -2.349 -15.617 1.00 33.05 H new ATOM 0 HD2 PRO A 52 4.596 -2.460 -13.210 1.00 42.24 H new ATOM 0 HD3 PRO A 52 2.880 -2.108 -13.254 1.00 42.24 H new ATOM 402 N ASN A 53 5.808 -5.225 -13.359 1.00 71.45 N ATOM 403 CA ASN A 53 7.019 -5.893 -12.964 1.00 5.24 C ATOM 404 C ASN A 53 7.055 -6.315 -11.546 1.00 40.50 C ATOM 405 O ASN A 53 7.205 -7.483 -11.265 1.00 21.23 O ATOM 406 CB ASN A 53 8.265 -5.087 -13.336 1.00 62.01 C ATOM 407 CG ASN A 53 8.827 -5.518 -14.670 1.00 2.13 C ATOM 408 OD1 ASN A 53 9.776 -6.311 -14.737 1.00 71.01 O ATOM 409 ND2 ASN A 53 8.228 -5.056 -15.732 1.00 11.40 N ATOM 0 H ASN A 53 5.547 -4.425 -12.783 1.00 71.45 H new ATOM 0 HA ASN A 53 7.023 -6.818 -13.541 1.00 5.24 H new ATOM 0 HB2 ASN A 53 8.016 -4.026 -13.371 1.00 62.01 H new ATOM 0 HB3 ASN A 53 9.024 -5.211 -12.563 1.00 62.01 H new ATOM 0 HD21 ASN A 53 8.538 -5.347 -16.659 1.00 11.40 H new ATOM 0 HD22 ASN A 53 7.450 -4.404 -15.635 1.00 11.40 H new ATOM 410 N ASN A 54 6.813 -5.351 -10.673 1.00 33.35 N ATOM 411 CA ASN A 54 7.166 -5.385 -9.205 1.00 1.41 C ATOM 412 C ASN A 54 8.576 -5.902 -8.906 1.00 32.43 C ATOM 413 O ASN A 54 9.373 -5.170 -8.364 1.00 11.02 O ATOM 414 CB ASN A 54 6.069 -5.837 -8.169 1.00 60.41 C ATOM 415 CG ASN A 54 5.559 -7.286 -8.225 1.00 1.54 C ATOM 416 OD1 ASN A 54 4.381 -7.523 -7.986 1.00 62.43 O ATOM 417 ND2 ASN A 54 6.417 -8.253 -8.405 1.00 53.45 N ATOM 0 H ASN A 54 6.352 -4.482 -10.944 1.00 33.35 H new ATOM 0 HA ASN A 54 7.183 -4.316 -8.994 1.00 1.41 H new ATOM 0 HB2 ASN A 54 6.466 -5.664 -7.169 1.00 60.41 H new ATOM 0 HB3 ASN A 54 5.209 -5.178 -8.288 1.00 60.41 H new ATOM 0 HD21 ASN A 54 6.110 -9.224 -8.348 1.00 53.45 H new ATOM 0 HD22 ASN A 54 7.394 -8.038 -8.603 1.00 53.45 H new ATOM 418 N LYS A 55 8.846 -7.144 -9.359 1.00 40.31 N ATOM 419 CA LYS A 55 10.093 -7.876 -9.300 1.00 71.22 C ATOM 420 C LYS A 55 10.998 -7.405 -8.180 1.00 63.14 C ATOM 421 O LYS A 55 11.969 -6.668 -8.375 1.00 20.23 O ATOM 422 CB LYS A 55 10.698 -7.827 -10.689 1.00 54.33 C ATOM 423 CG LYS A 55 11.988 -8.603 -10.913 1.00 65.33 C ATOM 424 CD LYS A 55 12.352 -8.601 -12.396 1.00 34.04 C ATOM 425 CE LYS A 55 12.535 -7.185 -12.936 1.00 4.44 C ATOM 426 NZ LYS A 55 12.690 -7.173 -14.399 1.00 13.44 N ATOM 0 H LYS A 55 8.119 -7.695 -9.814 1.00 40.31 H new ATOM 0 HA LYS A 55 9.927 -8.920 -9.032 1.00 71.22 H new ATOM 0 HB2 LYS A 55 9.954 -8.197 -11.395 1.00 54.33 H new ATOM 0 HB3 LYS A 55 10.884 -6.783 -10.940 1.00 54.33 H new ATOM 0 HG2 LYS A 55 12.795 -8.157 -10.332 1.00 65.33 H new ATOM 0 HG3 LYS A 55 11.871 -9.628 -10.561 1.00 65.33 H new ATOM 0 HD2 LYS A 55 13.271 -9.168 -12.545 1.00 34.04 H new ATOM 0 HD3 LYS A 55 11.570 -9.107 -12.962 1.00 34.04 H new ATOM 0 HE2 LYS A 55 11.675 -6.576 -12.657 1.00 4.44 H new ATOM 0 HE3 LYS A 55 13.411 -6.730 -12.474 1.00 4.44 H new ATOM 0 HZ1 LYS A 55 13.229 -6.330 -14.684 1.00 13.44 H new ATOM 0 HZ2 LYS A 55 13.199 -8.028 -14.701 1.00 13.44 H new ATOM 0 HZ3 LYS A 55 11.752 -7.152 -14.847 1.00 13.44 H new ATOM 427 N GLN A 56 10.621 -7.808 -7.022 1.00 62.44 N ATOM 428 CA GLN A 56 11.180 -7.363 -5.808 1.00 32.04 C ATOM 429 C GLN A 56 11.586 -8.602 -5.046 1.00 42.52 C ATOM 430 O GLN A 56 10.755 -9.448 -4.776 1.00 30.13 O ATOM 431 CB GLN A 56 10.056 -6.564 -5.112 1.00 51.35 C ATOM 432 CG GLN A 56 8.705 -7.324 -5.089 1.00 64.43 C ATOM 433 CD GLN A 56 7.513 -6.494 -4.674 1.00 51.11 C ATOM 434 OE1 GLN A 56 7.440 -5.298 -4.944 1.00 75.11 O ATOM 435 NE2 GLN A 56 6.585 -7.113 -3.990 1.00 61.14 N ATOM 0 H GLN A 56 9.876 -8.492 -6.894 1.00 62.44 H new ATOM 0 HA GLN A 56 12.060 -6.727 -5.904 1.00 32.04 H new ATOM 0 HB2 GLN A 56 10.357 -6.337 -4.089 1.00 51.35 H new ATOM 0 HB3 GLN A 56 9.923 -5.611 -5.624 1.00 51.35 H new ATOM 0 HG2 GLN A 56 8.517 -7.731 -6.083 1.00 64.43 H new ATOM 0 HG3 GLN A 56 8.793 -8.171 -4.409 1.00 64.43 H new ATOM 0 HE21 GLN A 56 6.680 -8.108 -3.785 1.00 61.14 H new ATOM 0 HE22 GLN A 56 5.766 -6.601 -3.662 1.00 61.14 H new ATOM 436 N CYS A 57 12.852 -8.730 -4.729 1.00 44.43 N ATOM 437 CA CYS A 57 13.325 -9.956 -4.171 1.00 64.41 C ATOM 438 C CYS A 57 14.619 -9.855 -3.450 1.00 50.31 C ATOM 439 O CYS A 57 15.593 -9.307 -3.973 1.00 74.12 O ATOM 440 CB CYS A 57 13.535 -10.976 -5.288 1.00 52.33 C ATOM 441 SG CYS A 57 12.152 -12.081 -5.557 1.00 53.34 S ATOM 0 H CYS A 57 13.559 -8.005 -4.849 1.00 44.43 H new ATOM 0 HA CYS A 57 12.560 -10.248 -3.452 1.00 64.41 H new ATOM 0 HB2 CYS A 57 13.743 -10.442 -6.215 1.00 52.33 H new ATOM 0 HB3 CYS A 57 14.419 -11.571 -5.058 1.00 52.33 H new ATOM 442 N ARG A 58 14.635 -10.337 -2.237 1.00 71.22 N ATOM 443 CA ARG A 58 15.877 -10.680 -1.659 1.00 50.33 C ATOM 444 C ARG A 58 15.906 -12.199 -1.609 1.00 54.33 C ATOM 445 O ARG A 58 14.950 -12.839 -1.146 1.00 32.13 O ATOM 446 CB ARG A 58 16.158 -10.029 -0.298 1.00 65.13 C ATOM 447 CG ARG A 58 15.333 -10.510 0.868 1.00 51.15 C ATOM 448 CD ARG A 58 15.789 -9.812 2.117 1.00 25.01 C ATOM 449 NE ARG A 58 15.068 -10.273 3.292 1.00 24.33 N ATOM 450 CZ ARG A 58 14.930 -9.642 4.451 1.00 31.04 C ATOM 451 NH1 ARG A 58 15.450 -8.420 4.642 1.00 54.12 N ATOM 452 NH2 ARG A 58 14.264 -10.252 5.421 1.00 45.32 N ATOM 0 H ARG A 58 13.814 -10.494 -1.652 1.00 71.22 H new ATOM 0 HA ARG A 58 16.688 -10.282 -2.270 1.00 50.33 H new ATOM 0 HB2 ARG A 58 17.210 -10.185 -0.057 1.00 65.13 H new ATOM 0 HB3 ARG A 58 16.010 -8.954 -0.399 1.00 65.13 H new ATOM 0 HG2 ARG A 58 14.277 -10.308 0.689 1.00 51.15 H new ATOM 0 HG3 ARG A 58 15.437 -11.589 0.982 1.00 51.15 H new ATOM 0 HD2 ARG A 58 16.857 -9.981 2.257 1.00 25.01 H new ATOM 0 HD3 ARG A 58 15.648 -8.737 2.004 1.00 25.01 H new ATOM 0 HE ARG A 58 14.617 -11.185 3.217 1.00 24.33 H new ATOM 0 HH11 ARG A 58 15.962 -7.960 3.889 1.00 54.12 H new ATOM 0 HH12 ARG A 58 15.333 -7.951 5.540 1.00 54.12 H new ATOM 0 HH21 ARG A 58 13.874 -11.182 5.265 1.00 45.32 H new ATOM 0 HH22 ARG A 58 14.142 -9.792 6.323 1.00 45.32 H new ATOM 453 N CYS A 59 16.948 -12.757 -2.112 1.00 55.41 N ATOM 454 CA CYS A 59 17.064 -14.161 -2.283 1.00 13.14 C ATOM 455 C CYS A 59 18.037 -14.653 -1.256 1.00 43.42 C ATOM 456 O CYS A 59 19.175 -14.191 -1.197 1.00 13.02 O ATOM 457 CB CYS A 59 17.563 -14.468 -3.697 1.00 5.33 C ATOM 458 SG CYS A 59 16.575 -13.735 -5.062 1.00 10.13 S ATOM 0 H CYS A 59 17.767 -12.235 -2.425 1.00 55.41 H new ATOM 0 HA CYS A 59 16.102 -14.657 -2.156 1.00 13.14 H new ATOM 0 HB2 CYS A 59 18.590 -14.115 -3.785 1.00 5.33 H new ATOM 0 HB3 CYS A 59 17.585 -15.550 -3.829 1.00 5.33 H new ATOM 459 N ILE A 60 17.603 -15.552 -0.452 1.00 61.54 N ATOM 460 CA ILE A 60 18.378 -15.996 0.685 1.00 64.12 C ATOM 461 C ILE A 60 19.128 -17.202 0.273 1.00 13.41 C ATOM 462 O ILE A 60 18.569 -18.027 -0.409 1.00 71.12 O ATOM 463 CB ILE A 60 17.458 -16.393 1.841 1.00 23.40 C ATOM 464 CG1 ILE A 60 16.219 -15.517 1.843 1.00 34.45 C ATOM 465 CG2 ILE A 60 18.203 -16.289 3.170 1.00 63.31 C ATOM 466 CD1 ILE A 60 16.475 -14.064 2.069 1.00 51.21 C ATOM 0 H ILE A 60 16.698 -16.013 -0.550 1.00 61.54 H new ATOM 0 HA ILE A 60 19.038 -15.191 1.009 1.00 64.12 H new ATOM 0 HB ILE A 60 17.146 -17.429 1.708 1.00 23.40 H new ATOM 0 HG12 ILE A 60 15.706 -15.636 0.888 1.00 34.45 H new ATOM 0 HG13 ILE A 60 15.540 -15.876 2.616 1.00 34.45 H new ATOM 0 HG21 ILE A 60 17.537 -16.574 3.984 1.00 63.31 H new ATOM 0 HG22 ILE A 60 19.066 -16.955 3.157 1.00 63.31 H new ATOM 0 HG23 ILE A 60 18.539 -15.263 3.319 1.00 63.31 H new ATOM 0 HD11 ILE A 60 15.530 -13.521 2.053 1.00 51.21 H new ATOM 0 HD12 ILE A 60 16.957 -13.926 3.037 1.00 51.21 H new ATOM 0 HD13 ILE A 60 17.126 -13.683 1.282 1.00 51.21 H new ATOM 467 N ASN A 61 20.398 -17.285 0.640 1.00 1.32 N ATOM 468 CA ASN A 61 21.247 -18.428 0.268 1.00 31.43 C ATOM 469 C ASN A 61 21.319 -18.605 -1.225 1.00 24.35 C ATOM 470 O ASN A 61 21.552 -19.710 -1.701 1.00 40.40 O ATOM 471 CB ASN A 61 20.788 -19.754 0.914 1.00 35.41 C ATOM 472 CG ASN A 61 21.212 -19.912 2.351 1.00 23.31 C ATOM 473 OD1 ASN A 61 22.341 -20.358 2.629 1.00 42.33 O ATOM 474 ND2 ASN A 61 20.322 -19.656 3.260 1.00 73.40 N ATOM 0 H ASN A 61 20.873 -16.576 1.198 1.00 1.32 H new ATOM 0 HA ASN A 61 22.238 -18.189 0.653 1.00 31.43 H new ATOM 0 HB2 ASN A 61 19.701 -19.817 0.857 1.00 35.41 H new ATOM 0 HB3 ASN A 61 21.187 -20.586 0.334 1.00 35.41 H new ATOM 0 HD21 ASN A 61 20.536 -19.819 4.244 1.00 73.40 H new ATOM 0 HD22 ASN A 61 19.408 -19.291 2.991 1.00 73.40 H new ATOM 475 N ALA A 62 21.140 -17.511 -1.959 1.00 34.10 N ATOM 476 CA ALA A 62 21.207 -17.556 -3.385 1.00 22.11 C ATOM 477 C ALA A 62 22.582 -18.012 -3.796 1.00 73.44 C ATOM 478 O ALA A 62 23.594 -17.521 -3.286 1.00 1.52 O ATOM 479 CB ALA A 62 20.873 -16.215 -3.978 1.00 20.12 C ATOM 0 H ALA A 62 20.948 -16.587 -1.572 1.00 34.10 H new ATOM 0 HA ALA A 62 20.471 -18.265 -3.763 1.00 22.11 H new ATOM 0 HB1 ALA A 62 20.930 -16.273 -5.065 1.00 20.12 H new ATOM 0 HB2 ALA A 62 19.864 -15.928 -3.683 1.00 20.12 H new ATOM 0 HB3 ALA A 62 21.582 -15.470 -3.617 1.00 20.12 H new ATOM 480 N ARG A 63 22.616 -18.982 -4.647 1.00 41.20 N ATOM 481 CA ARG A 63 23.855 -19.581 -5.049 1.00 30.53 C ATOM 482 C ARG A 63 24.333 -18.994 -6.332 1.00 14.20 C ATOM 483 O ARG A 63 25.526 -19.001 -6.624 1.00 14.43 O ATOM 484 CB ARG A 63 23.684 -21.083 -5.219 1.00 23.50 C ATOM 485 CG ARG A 63 23.160 -21.790 -3.986 1.00 30.43 C ATOM 486 CD ARG A 63 24.060 -21.574 -2.776 1.00 3.24 C ATOM 487 NE ARG A 63 23.526 -22.230 -1.568 1.00 72.52 N ATOM 488 CZ ARG A 63 23.604 -21.730 -0.320 1.00 15.23 C ATOM 489 NH1 ARG A 63 24.225 -20.566 -0.094 1.00 24.23 N ATOM 490 NH2 ARG A 63 23.041 -22.382 0.701 1.00 73.44 N ATOM 0 H ARG A 63 21.789 -19.386 -5.086 1.00 41.20 H new ATOM 0 HA ARG A 63 24.592 -19.384 -4.271 1.00 30.53 H new ATOM 0 HB2 ARG A 63 23.002 -21.268 -6.048 1.00 23.50 H new ATOM 0 HB3 ARG A 63 24.645 -21.518 -5.493 1.00 23.50 H new ATOM 0 HG2 ARG A 63 22.157 -21.429 -3.760 1.00 30.43 H new ATOM 0 HG3 ARG A 63 23.076 -22.858 -4.189 1.00 30.43 H new ATOM 0 HD2 ARG A 63 25.055 -21.963 -2.990 1.00 3.24 H new ATOM 0 HD3 ARG A 63 24.169 -20.505 -2.591 1.00 3.24 H new ATOM 0 HE ARG A 63 23.062 -23.131 -1.687 1.00 72.52 H new ATOM 0 HH11 ARG A 63 24.643 -20.052 -0.870 1.00 24.23 H new ATOM 0 HH12 ARG A 63 24.280 -20.193 0.854 1.00 24.23 H new ATOM 0 HH21 ARG A 63 22.550 -23.261 0.536 1.00 73.44 H new ATOM 0 HH22 ARG A 63 23.102 -22.001 1.645 1.00 73.44 H new ATOM 491 N THR A 64 23.419 -18.512 -7.114 1.00 73.42 N ATOM 492 CA THR A 64 23.791 -17.991 -8.381 1.00 22.30 C ATOM 493 C THR A 64 23.483 -16.532 -8.523 1.00 53.24 C ATOM 494 O THR A 64 22.739 -15.932 -7.742 1.00 73.34 O ATOM 495 CB THR A 64 23.164 -18.771 -9.579 1.00 4.01 C ATOM 496 OG1 THR A 64 21.744 -18.642 -9.599 1.00 64.34 O ATOM 497 CG2 THR A 64 23.482 -20.219 -9.475 1.00 71.20 C ATOM 0 H THR A 64 22.423 -18.470 -6.897 1.00 73.42 H new ATOM 0 HA THR A 64 24.872 -18.124 -8.419 1.00 22.30 H new ATOM 0 HB THR A 64 23.585 -18.346 -10.490 1.00 4.01 H new ATOM 0 HG1 THR A 64 21.443 -18.486 -10.518 1.00 64.34 H new ATOM 0 HG21 THR A 64 23.038 -20.750 -10.317 1.00 71.20 H new ATOM 0 HG22 THR A 64 24.563 -20.356 -9.489 1.00 71.20 H new ATOM 0 HG23 THR A 64 23.078 -20.614 -8.543 1.00 71.20 H new ATOM 498 N ALA A 65 24.058 -15.994 -9.541 1.00 64.42 N ATOM 499 CA ALA A 65 23.847 -14.648 -9.975 1.00 74.52 C ATOM 500 C ALA A 65 22.691 -14.674 -10.954 1.00 54.15 C ATOM 501 O ALA A 65 22.136 -15.762 -11.195 1.00 61.20 O ATOM 502 CB ALA A 65 25.104 -14.096 -10.636 1.00 4.41 C ATOM 0 H ALA A 65 24.722 -16.502 -10.126 1.00 64.42 H new ATOM 0 HA ALA A 65 23.619 -13.999 -9.130 1.00 74.52 H new ATOM 0 HB1 ALA A 65 24.925 -13.071 -10.960 1.00 4.41 H new ATOM 0 HB2 ALA A 65 25.928 -14.112 -9.922 1.00 4.41 H new ATOM 0 HB3 ALA A 65 25.360 -14.710 -11.500 1.00 4.41 H new ATOM 503 N LYS A 66 22.247 -13.483 -11.397 1.00 73.14 N ATOM 504 CA LYS A 66 21.229 -13.320 -12.422 1.00 51.24 C ATOM 505 C LYS A 66 21.408 -14.387 -13.486 1.00 71.54 C ATOM 506 O LYS A 66 22.423 -14.445 -14.178 1.00 12.10 O ATOM 507 CB LYS A 66 21.418 -11.991 -13.078 1.00 62.11 C ATOM 508 CG LYS A 66 20.256 -11.497 -13.898 1.00 2.42 C ATOM 509 CD LYS A 66 19.066 -11.177 -13.023 1.00 75.40 C ATOM 510 CE LYS A 66 17.850 -11.846 -13.568 1.00 34.10 C ATOM 511 NZ LYS A 66 17.542 -11.388 -14.941 1.00 10.52 N ATOM 0 H LYS A 66 22.600 -12.596 -11.038 1.00 73.14 H new ATOM 0 HA LYS A 66 20.242 -13.398 -11.967 1.00 51.24 H new ATOM 0 HB2 LYS A 66 21.634 -11.253 -12.306 1.00 62.11 H new ATOM 0 HB3 LYS A 66 22.296 -12.046 -13.722 1.00 62.11 H new ATOM 0 HG2 LYS A 66 20.552 -10.607 -14.454 1.00 2.42 H new ATOM 0 HG3 LYS A 66 19.978 -12.253 -14.632 1.00 2.42 H new ATOM 0 HD2 LYS A 66 19.251 -11.512 -12.003 1.00 75.40 H new ATOM 0 HD3 LYS A 66 18.912 -10.099 -12.981 1.00 75.40 H new ATOM 0 HE2 LYS A 66 17.999 -12.926 -13.569 1.00 34.10 H new ATOM 0 HE3 LYS A 66 17.000 -11.642 -12.917 1.00 34.10 H new ATOM 0 HZ1 LYS A 66 16.690 -11.875 -15.287 1.00 10.52 H new ATOM 0 HZ2 LYS A 66 17.376 -10.361 -14.935 1.00 10.52 H new ATOM 0 HZ3 LYS A 66 18.343 -11.605 -15.567 1.00 10.52 H new ATOM 512 N ASP A 67 20.426 -15.168 -13.595 1.00 61.35 N ATOM 513 CA ASP A 67 20.464 -16.370 -14.411 1.00 3.41 C ATOM 514 C ASP A 67 20.026 -16.056 -15.825 1.00 34.41 C ATOM 515 O ASP A 67 19.071 -15.292 -16.032 1.00 63.15 O ATOM 516 CB ASP A 67 19.566 -17.446 -13.790 1.00 64.34 C ATOM 517 CG ASP A 67 19.717 -18.809 -14.431 1.00 51.11 C ATOM 518 OD1 ASP A 67 19.326 -18.969 -15.592 1.00 1.15 O ATOM 519 OD2 ASP A 67 20.195 -19.759 -13.741 1.00 21.22 O ATOM 0 H ASP A 67 19.535 -15.018 -13.122 1.00 61.35 H new ATOM 0 HA ASP A 67 21.486 -16.747 -14.447 1.00 3.41 H new ATOM 0 HB2 ASP A 67 19.793 -17.527 -12.727 1.00 64.34 H new ATOM 0 HB3 ASP A 67 18.526 -17.130 -13.871 1.00 64.34 H new ATOM 520 N ASN A 68 20.769 -16.559 -16.781 1.00 1.32 N ATOM 521 CA ASN A 68 20.455 -16.375 -18.186 1.00 1.43 C ATOM 522 C ASN A 68 20.100 -17.674 -18.891 1.00 22.21 C ATOM 523 O ASN A 68 19.727 -17.668 -20.067 1.00 64.10 O ATOM 524 CB ASN A 68 21.572 -15.647 -18.933 1.00 65.43 C ATOM 525 CG ASN A 68 22.956 -16.298 -18.822 1.00 23.33 C ATOM 526 OD1 ASN A 68 23.099 -17.503 -18.665 1.00 53.10 O ATOM 527 ND2 ASN A 68 23.989 -15.490 -18.902 1.00 42.13 N ATOM 0 H ASN A 68 21.611 -17.109 -16.611 1.00 1.32 H new ATOM 0 HA ASN A 68 19.565 -15.745 -18.205 1.00 1.43 H new ATOM 0 HB2 ASN A 68 21.301 -15.581 -19.987 1.00 65.43 H new ATOM 0 HB3 ASN A 68 21.636 -14.626 -18.556 1.00 65.43 H new ATOM 0 HD21 ASN A 68 24.935 -15.864 -18.833 1.00 42.13 H new ATOM 0 HD22 ASN A 68 23.844 -14.489 -19.033 1.00 42.13 H new ATOM 528 N ARG A 69 20.196 -18.783 -18.191 1.00 64.31 N ATOM 529 CA ARG A 69 19.909 -20.063 -18.797 1.00 34.24 C ATOM 530 C ARG A 69 18.441 -20.329 -18.729 1.00 32.51 C ATOM 531 O ARG A 69 17.884 -21.161 -19.444 1.00 34.40 O ATOM 532 CB ARG A 69 20.757 -21.177 -18.171 1.00 24.21 C ATOM 533 CG ARG A 69 20.613 -21.481 -16.662 1.00 51.24 C ATOM 534 CD ARG A 69 19.319 -22.212 -16.313 1.00 4.44 C ATOM 535 NE ARG A 69 19.206 -23.504 -17.023 1.00 54.10 N ATOM 536 CZ ARG A 69 18.072 -24.219 -17.155 1.00 11.25 C ATOM 537 NH1 ARG A 69 16.926 -23.768 -16.646 1.00 10.24 N ATOM 538 NH2 ARG A 69 18.091 -25.386 -17.815 1.00 11.50 N ATOM 0 H ARG A 69 20.469 -18.824 -17.209 1.00 64.31 H new ATOM 0 HA ARG A 69 20.188 -20.040 -19.850 1.00 34.24 H new ATOM 0 HB2 ARG A 69 20.540 -22.098 -18.713 1.00 24.21 H new ATOM 0 HB3 ARG A 69 21.804 -20.936 -18.358 1.00 24.21 H new ATOM 0 HG2 ARG A 69 21.461 -22.084 -16.338 1.00 51.24 H new ATOM 0 HG3 ARG A 69 20.655 -20.545 -16.105 1.00 51.24 H new ATOM 0 HD2 ARG A 69 19.278 -22.384 -15.237 1.00 4.44 H new ATOM 0 HD3 ARG A 69 18.466 -21.582 -16.568 1.00 4.44 H new ATOM 0 HE ARG A 69 20.053 -23.884 -17.446 1.00 54.10 H new ATOM 0 HH11 ARG A 69 16.903 -22.876 -16.152 1.00 10.24 H new ATOM 0 HH12 ARG A 69 16.071 -24.315 -16.750 1.00 10.24 H new ATOM 0 HH21 ARG A 69 18.963 -25.731 -18.216 1.00 11.50 H new ATOM 0 HH22 ARG A 69 17.233 -25.929 -17.916 1.00 11.50 H new ATOM 539 N ASN A 70 17.861 -19.657 -17.819 1.00 42.11 N ATOM 540 CA ASN A 70 16.440 -19.616 -17.634 1.00 20.01 C ATOM 541 C ASN A 70 15.868 -18.564 -18.549 1.00 0.23 C ATOM 542 O ASN A 70 16.087 -17.371 -18.322 1.00 3.35 O ATOM 543 CB ASN A 70 16.075 -19.226 -16.200 1.00 40.12 C ATOM 544 CG ASN A 70 16.357 -20.267 -15.148 1.00 62.34 C ATOM 545 OD1 ASN A 70 16.300 -21.472 -15.395 1.00 74.24 O ATOM 546 ND2 ASN A 70 16.657 -19.812 -13.965 1.00 33.31 N ATOM 0 H ASN A 70 18.372 -19.089 -17.143 1.00 42.11 H new ATOM 0 HA ASN A 70 16.040 -20.607 -17.849 1.00 20.01 H new ATOM 0 HB2 ASN A 70 16.618 -18.317 -15.941 1.00 40.12 H new ATOM 0 HB3 ASN A 70 15.013 -18.982 -16.168 1.00 40.12 H new ATOM 0 HD21 ASN A 70 16.855 -20.462 -13.204 1.00 33.31 H new ATOM 0 HD22 ASN A 70 16.694 -18.806 -13.800 1.00 33.31 H new ATOM 547 N PRO A 71 15.110 -18.961 -19.594 1.00 14.44 N ATOM 548 CA PRO A 71 14.491 -18.004 -20.530 1.00 75.42 C ATOM 549 C PRO A 71 13.529 -17.065 -19.801 1.00 14.41 C ATOM 550 O PRO A 71 13.294 -15.938 -20.212 1.00 33.51 O ATOM 551 CB PRO A 71 13.714 -18.906 -21.503 1.00 1.51 C ATOM 552 CG PRO A 71 14.362 -20.241 -21.388 1.00 72.32 C ATOM 553 CD PRO A 71 14.814 -20.357 -19.964 1.00 63.21 C ATOM 0 HA PRO A 71 15.225 -17.366 -21.022 1.00 75.42 H new ATOM 0 HB2 PRO A 71 12.658 -18.955 -21.238 1.00 1.51 H new ATOM 0 HB3 PRO A 71 13.769 -18.527 -22.523 1.00 1.51 H new ATOM 0 HG2 PRO A 71 13.663 -21.038 -21.642 1.00 72.32 H new ATOM 0 HG3 PRO A 71 15.205 -20.326 -22.074 1.00 72.32 H new ATOM 0 HD2 PRO A 71 14.040 -20.787 -19.329 1.00 63.21 H new ATOM 0 HD3 PRO A 71 15.693 -20.994 -19.871 1.00 63.21 H new ATOM 554 N THR A 72 13.020 -17.537 -18.688 1.00 72.31 N ATOM 555 CA THR A 72 12.112 -16.805 -17.870 1.00 34.20 C ATOM 556 C THR A 72 12.829 -15.711 -17.062 1.00 24.34 C ATOM 557 O THR A 72 12.201 -14.768 -16.581 1.00 53.44 O ATOM 558 CB THR A 72 11.388 -17.783 -16.938 1.00 11.44 C ATOM 559 OG1 THR A 72 12.349 -18.740 -16.444 1.00 54.21 O ATOM 560 CG2 THR A 72 10.274 -18.512 -17.676 1.00 43.02 C ATOM 0 H THR A 72 13.238 -18.465 -18.326 1.00 72.31 H new ATOM 0 HA THR A 72 11.389 -16.301 -18.511 1.00 34.20 H new ATOM 0 HB THR A 72 10.941 -17.229 -16.113 1.00 11.44 H new ATOM 0 HG1 THR A 72 11.902 -19.373 -15.844 1.00 54.21 H new ATOM 0 HG21 THR A 72 9.775 -19.200 -16.994 1.00 43.02 H new ATOM 0 HG22 THR A 72 9.552 -17.787 -18.053 1.00 43.02 H new ATOM 0 HG23 THR A 72 10.696 -19.071 -18.511 1.00 43.02 H new ATOM 561 N CYS A 73 14.133 -15.822 -16.935 1.00 15.32 N ATOM 562 CA CYS A 73 14.894 -14.845 -16.188 1.00 73.21 C ATOM 563 C CYS A 73 15.405 -13.729 -17.053 1.00 75.02 C ATOM 564 O CYS A 73 16.139 -12.876 -16.568 1.00 4.54 O ATOM 565 CB CYS A 73 16.052 -15.466 -15.426 1.00 71.04 C ATOM 566 SG CYS A 73 15.596 -16.398 -13.934 1.00 63.15 S ATOM 0 H CYS A 73 14.687 -16.577 -17.338 1.00 15.32 H new ATOM 0 HA CYS A 73 14.191 -14.429 -15.467 1.00 73.21 H new ATOM 0 HB2 CYS A 73 16.591 -16.133 -16.099 1.00 71.04 H new ATOM 0 HB3 CYS A 73 16.743 -14.673 -15.141 1.00 71.04 H new ATOM 567 N TRP A 74 15.043 -13.709 -18.314 1.00 64.41 N ATOM 568 CA TRP A 74 15.459 -12.617 -19.154 1.00 51.54 C ATOM 569 C TRP A 74 14.580 -11.405 -18.919 1.00 44.41 C ATOM 570 O TRP A 74 13.521 -11.251 -19.527 1.00 14.10 O ATOM 571 CB TRP A 74 15.533 -13.015 -20.631 1.00 64.05 C ATOM 572 CG TRP A 74 16.714 -13.890 -20.933 1.00 12.23 C ATOM 573 CD1 TRP A 74 16.863 -15.209 -20.627 1.00 42.35 C ATOM 574 CD2 TRP A 74 17.918 -13.495 -21.601 1.00 34.42 C ATOM 575 NE1 TRP A 74 18.089 -15.654 -21.051 1.00 51.22 N ATOM 576 CE2 TRP A 74 18.752 -14.625 -21.657 1.00 31.21 C ATOM 577 CE3 TRP A 74 18.369 -12.295 -22.157 1.00 2.35 C ATOM 578 CZ2 TRP A 74 20.014 -14.592 -22.245 1.00 65.10 C ATOM 579 CZ3 TRP A 74 19.621 -12.262 -22.741 1.00 33.25 C ATOM 580 CH2 TRP A 74 20.430 -13.404 -22.781 1.00 0.00 C ATOM 0 H TRP A 74 14.474 -14.421 -18.771 1.00 64.41 H new ATOM 0 HA TRP A 74 16.477 -12.345 -18.874 1.00 51.54 H new ATOM 0 HB2 TRP A 74 14.618 -13.537 -20.909 1.00 64.05 H new ATOM 0 HB3 TRP A 74 15.586 -12.115 -21.244 1.00 64.05 H new ATOM 0 HD1 TRP A 74 16.124 -15.815 -20.124 1.00 42.35 H new ATOM 0 HE1 TRP A 74 18.448 -16.601 -20.933 1.00 51.22 H new ATOM 0 HE3 TRP A 74 17.751 -11.410 -22.131 1.00 2.35 H new ATOM 0 HZ2 TRP A 74 20.641 -15.471 -22.277 1.00 65.10 H new ATOM 0 HZ3 TRP A 74 19.981 -11.340 -23.174 1.00 33.25 H new ATOM 0 HH2 TRP A 74 21.404 -13.346 -23.245 1.00 0.00 H new ATOM 581 N ALA A 75 15.040 -10.604 -17.969 1.00 13.42 N ATOM 582 CA ALA A 75 14.465 -9.375 -17.497 1.00 64.04 C ATOM 583 C ALA A 75 15.253 -9.046 -16.245 1.00 1.51 C ATOM 584 O ALA A 75 14.670 -8.570 -15.259 1.00 63.01 O ATOM 585 CB ALA A 75 12.984 -9.545 -17.134 1.00 75.22 C ATOM 0 H ALA A 75 15.902 -10.827 -17.472 1.00 13.42 H new ATOM 0 HA ALA A 75 14.512 -8.597 -18.259 1.00 64.04 H new ATOM 0 HB1 ALA A 75 12.584 -8.594 -16.781 1.00 75.22 H new ATOM 0 HB2 ALA A 75 12.428 -9.868 -18.014 1.00 75.22 H new ATOM 0 HB3 ALA A 75 12.886 -10.294 -16.348 1.00 75.22 H new