USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.625 F(o=-2.9!,f=-0.63) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= -0.557 (180deg=-0.642) USER MOD Single : A 22 GLN : amide:sc= -2.56! C(o=-2.6!,f=-7.5!) USER MOD Single : A 24 GLN :FLIP amide:sc= 0.799 F(o=-1.8!,f=0.8) USER MOD Single : A 26 ASN : amide:sc=-0.00301 X(o=-0.003,f=-0.13) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -128:sc= 0.262 (180deg=-0.436) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.715) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.55 F(o=-3.1!,f=-1.5) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.575 25.973 -4.078 1.00 0.00 N ATOM 2 CA GLY A 1 7.491 24.528 -3.724 1.00 0.00 C ATOM 3 C GLY A 1 8.302 23.654 -4.660 1.00 0.00 C ATOM 4 O GLY A 1 8.301 23.865 -5.872 1.00 0.00 O ATOM 0 H1 GLY A 1 7.004 26.528 -3.409 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.566 26.285 -4.030 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.214 26.116 -5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.844 24.386 -2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.448 24.211 -3.748 1.00 0.00 H new ATOM 10 N ARG A 2 8.995 22.671 -4.094 1.00 0.00 N ATOM 11 CA ARG A 2 9.816 21.759 -4.884 1.00 0.00 C ATOM 12 C ARG A 2 9.609 20.313 -4.443 1.00 0.00 C ATOM 13 O ARG A 2 10.435 19.444 -4.723 1.00 0.00 O ATOM 14 CB ARG A 2 11.294 22.137 -4.766 1.00 0.00 C ATOM 15 CG ARG A 2 11.635 23.464 -5.425 1.00 0.00 C ATOM 16 CD ARG A 2 13.115 23.785 -5.299 1.00 0.00 C ATOM 17 NE ARG A 2 13.480 24.984 -6.050 1.00 0.00 N ATOM 18 CZ ARG A 2 14.321 25.910 -5.600 1.00 0.00 C ATOM 19 NH1 ARG A 2 14.873 25.783 -4.401 1.00 0.00 N ATOM 20 NH2 ARG A 2 14.607 26.967 -6.347 1.00 0.00 N ATOM 0 H ARG A 2 9.005 22.485 -3.091 1.00 0.00 H new ATOM 0 HA ARG A 2 9.509 21.846 -5.926 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.566 22.184 -3.711 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.899 21.350 -5.217 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.358 23.430 -6.479 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.049 24.260 -4.966 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.368 23.924 -4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.701 22.939 -5.658 1.00 0.00 H new ATOM 0 HE ARG A 2 13.066 25.118 -6.972 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.653 24.973 -3.821 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.518 26.495 -4.058 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.182 27.071 -7.268 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.252 27.677 -6.001 1.00 0.00 H new ATOM 34 N ARG A 3 8.500 20.062 -3.754 1.00 0.00 N ATOM 35 CA ARG A 3 8.184 18.721 -3.276 1.00 0.00 C ATOM 36 C ARG A 3 6.724 18.377 -3.554 1.00 0.00 C ATOM 37 O ARG A 3 5.845 19.234 -3.462 1.00 0.00 O ATOM 38 CB ARG A 3 8.472 18.610 -1.776 1.00 0.00 C ATOM 39 CG ARG A 3 8.224 17.221 -1.209 1.00 0.00 C ATOM 40 CD ARG A 3 8.544 17.159 0.275 1.00 0.00 C ATOM 41 NE ARG A 3 7.743 18.102 1.050 1.00 0.00 N ATOM 42 CZ ARG A 3 7.936 18.349 2.343 1.00 0.00 C ATOM 43 NH1 ARG A 3 8.903 17.726 3.004 1.00 0.00 N ATOM 44 NH2 ARG A 3 7.161 19.219 2.976 1.00 0.00 N ATOM 0 H ARG A 3 7.806 20.770 -3.514 1.00 0.00 H new ATOM 0 HA ARG A 3 8.814 18.011 -3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.510 18.888 -1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.850 19.328 -1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.183 16.942 -1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.835 16.494 -1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.368 16.148 0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.602 17.373 0.426 1.00 0.00 H new ATOM 0 HE ARG A 3 6.992 18.600 0.573 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.501 17.056 2.521 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.049 17.918 3.995 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.416 19.700 2.472 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.310 19.408 3.967 1.00 0.00 H new ATOM 58 N ARG A 4 6.475 17.115 -3.897 1.00 0.00 N ATOM 59 CA ARG A 4 5.124 16.652 -4.190 1.00 0.00 C ATOM 60 C ARG A 4 4.193 16.911 -3.010 1.00 0.00 C ATOM 61 O ARG A 4 4.552 16.665 -1.859 1.00 0.00 O ATOM 62 CB ARG A 4 5.135 15.157 -4.519 1.00 0.00 C ATOM 63 CG ARG A 4 3.776 14.616 -4.932 1.00 0.00 C ATOM 64 CD ARG A 4 3.732 13.099 -4.855 1.00 0.00 C ATOM 65 NE ARG A 4 4.791 12.476 -5.643 1.00 0.00 N ATOM 66 CZ ARG A 4 4.902 11.162 -5.820 1.00 0.00 C ATOM 67 NH1 ARG A 4 4.017 10.339 -5.273 1.00 0.00 N ATOM 68 NH2 ARG A 4 5.896 10.671 -6.545 1.00 0.00 N ATOM 0 H ARG A 4 7.193 16.395 -3.978 1.00 0.00 H new ATOM 0 HA ARG A 4 4.757 17.208 -5.053 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.849 14.975 -5.323 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.488 14.604 -3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.005 15.036 -4.287 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.550 14.936 -5.949 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.824 12.787 -3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.763 12.747 -5.209 1.00 0.00 H new ATOM 0 HE ARG A 4 5.484 13.082 -6.082 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.249 10.713 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.104 9.332 -5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.578 11.301 -6.969 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.980 9.663 -6.680 1.00 0.00 H new ATOM 82 N ARG A 5 2.995 17.407 -3.307 1.00 0.00 N ATOM 83 CA ARG A 5 2.010 17.698 -2.272 1.00 0.00 C ATOM 84 C ARG A 5 1.621 16.428 -1.526 1.00 0.00 C ATOM 85 O ARG A 5 1.530 15.352 -2.118 1.00 0.00 O ATOM 86 CB ARG A 5 0.762 18.344 -2.880 1.00 0.00 C ATOM 87 CG ARG A 5 1.000 19.737 -3.441 1.00 0.00 C ATOM 88 CD ARG A 5 1.615 19.687 -4.831 1.00 0.00 C ATOM 89 NE ARG A 5 0.744 19.010 -5.789 1.00 0.00 N ATOM 90 CZ ARG A 5 0.468 19.487 -7.000 1.00 0.00 C ATOM 91 NH1 ARG A 5 0.985 20.642 -7.398 1.00 0.00 N ATOM 92 NH2 ARG A 5 -0.329 18.808 -7.814 1.00 0.00 N ATOM 0 H ARG A 5 2.684 17.615 -4.256 1.00 0.00 H new ATOM 0 HA ARG A 5 2.461 18.396 -1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.384 17.702 -3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.015 18.398 -2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.055 20.280 -3.480 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.658 20.291 -2.772 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.815 20.701 -5.176 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.574 19.171 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 5 0.324 18.122 -5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.597 21.169 -6.775 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.770 21.004 -8.327 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.730 17.920 -7.512 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.541 19.173 -8.742 1.00 0.00 H new ATOM 106 N SER A 6 1.392 16.560 -0.223 1.00 0.00 N ATOM 107 CA SER A 6 1.015 15.420 0.605 1.00 0.00 C ATOM 108 C SER A 6 -0.477 15.441 0.920 1.00 0.00 C ATOM 109 O SER A 6 -1.083 16.506 1.038 1.00 0.00 O ATOM 110 CB SER A 6 1.820 15.423 1.906 1.00 0.00 C ATOM 111 OG SER A 6 3.211 15.371 1.644 1.00 0.00 O ATOM 0 H SER A 6 1.461 17.444 0.281 1.00 0.00 H new ATOM 0 HA SER A 6 1.236 14.510 0.047 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.588 16.321 2.479 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.530 14.570 2.519 1.00 0.00 H new ATOM 0 HG SER A 6 3.704 15.376 2.491 1.00 0.00 H new ATOM 117 N VAL A 7 -1.061 14.253 1.054 1.00 0.00 N ATOM 118 CA VAL A 7 -2.480 14.126 1.358 1.00 0.00 C ATOM 119 C VAL A 7 -2.681 13.348 2.657 1.00 0.00 C ATOM 120 O VAL A 7 -1.762 13.239 3.469 1.00 0.00 O ATOM 121 CB VAL A 7 -3.245 13.429 0.213 1.00 0.00 C ATOM 122 CG1 VAL A 7 -4.614 14.065 0.017 1.00 0.00 C ATOM 123 CG2 VAL A 7 -2.443 13.480 -1.080 1.00 0.00 C ATOM 0 H VAL A 7 -0.571 13.364 0.956 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.880 15.133 1.473 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.388 12.384 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.137 13.559 -0.795 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.193 13.972 0.936 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.493 15.120 -0.231 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.001 12.983 -1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.265 14.519 -1.357 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.488 12.974 -0.936 1.00 0.00 H new ATOM 133 N GLN A 8 -3.880 12.810 2.850 1.00 0.00 N ATOM 134 CA GLN A 8 -4.195 12.063 4.065 1.00 0.00 C ATOM 135 C GLN A 8 -4.473 10.589 3.773 1.00 0.00 C ATOM 136 O GLN A 8 -5.483 10.038 4.214 1.00 0.00 O ATOM 137 CB GLN A 8 -5.400 12.695 4.758 1.00 0.00 C ATOM 138 CG GLN A 8 -6.624 12.806 3.866 1.00 0.00 C ATOM 139 CD GLN A 8 -7.757 13.575 4.517 1.00 0.00 C ATOM 140 OE1 GLN A 8 -7.841 13.505 5.841 1.00 0.00 O flip ATOM 141 NE2 GLN A 8 -8.550 14.228 3.837 1.00 0.00 N flip ATOM 0 H GLN A 8 -4.649 12.876 2.183 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.325 12.108 4.720 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.654 12.104 5.638 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.126 13.689 5.110 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.345 13.298 2.934 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.971 11.806 3.607 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.450 14.255 2.822 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.307 14.741 4.289 1.00 0.00 H new ATOM 150 N TRP A 9 -3.573 9.953 3.034 1.00 0.00 N ATOM 151 CA TRP A 9 -3.724 8.541 2.699 1.00 0.00 C ATOM 152 C TRP A 9 -2.367 7.840 2.633 1.00 0.00 C ATOM 153 O TRP A 9 -1.372 8.351 3.145 1.00 0.00 O ATOM 154 CB TRP A 9 -4.505 8.363 1.387 1.00 0.00 C ATOM 155 CG TRP A 9 -3.939 9.101 0.208 1.00 0.00 C ATOM 156 CD1 TRP A 9 -2.869 9.949 0.190 1.00 0.00 C ATOM 157 CD2 TRP A 9 -4.431 9.051 -1.138 1.00 0.00 C ATOM 158 NE1 TRP A 9 -2.671 10.433 -1.080 1.00 0.00 N ATOM 159 CE2 TRP A 9 -3.615 9.895 -1.913 1.00 0.00 C ATOM 160 CE3 TRP A 9 -5.485 8.373 -1.761 1.00 0.00 C ATOM 161 CZ2 TRP A 9 -3.818 10.080 -3.278 1.00 0.00 C ATOM 162 CZ3 TRP A 9 -5.684 8.557 -3.117 1.00 0.00 C ATOM 163 CH2 TRP A 9 -4.854 9.403 -3.862 1.00 0.00 C ATOM 0 H TRP A 9 -2.733 10.390 2.656 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.301 8.071 3.496 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.545 7.301 1.147 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.532 8.693 1.545 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.266 10.202 1.049 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.939 11.087 -1.358 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -6.130 7.719 -1.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.181 10.734 -3.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.494 8.039 -3.610 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.035 9.524 -4.920 1.00 0.00 H new ATOM 174 N CYS A 10 -2.333 6.667 2.007 1.00 0.00 N ATOM 175 CA CYS A 10 -1.102 5.890 1.894 1.00 0.00 C ATOM 176 C CYS A 10 -0.360 6.178 0.590 1.00 0.00 C ATOM 177 O CYS A 10 0.847 5.950 0.494 1.00 0.00 O ATOM 178 CB CYS A 10 -1.428 4.401 1.995 1.00 0.00 C ATOM 179 SG CYS A 10 -0.123 3.294 1.373 1.00 0.00 S ATOM 0 H CYS A 10 -3.146 6.233 1.569 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.444 6.183 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.627 4.156 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.346 4.205 1.441 1.00 0.00 H new ATOM 184 N ALA A 11 -1.075 6.685 -0.408 1.00 0.00 N ATOM 185 CA ALA A 11 -0.467 6.985 -1.702 1.00 0.00 C ATOM 186 C ALA A 11 0.411 8.234 -1.643 1.00 0.00 C ATOM 187 O ALA A 11 0.809 8.769 -2.678 1.00 0.00 O ATOM 188 CB ALA A 11 -1.539 7.144 -2.768 1.00 0.00 C ATOM 0 H ALA A 11 -2.071 6.897 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 11 0.175 6.144 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.069 7.367 -3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.110 6.219 -2.851 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.208 7.960 -2.493 1.00 0.00 H new ATOM 194 N VAL A 12 0.710 8.695 -0.431 1.00 0.00 N ATOM 195 CA VAL A 12 1.547 9.877 -0.249 1.00 0.00 C ATOM 196 C VAL A 12 2.927 9.673 -0.868 1.00 0.00 C ATOM 197 O VAL A 12 3.375 10.477 -1.685 1.00 0.00 O ATOM 198 CB VAL A 12 1.710 10.226 1.245 1.00 0.00 C ATOM 199 CG1 VAL A 12 2.661 11.400 1.425 1.00 0.00 C ATOM 200 CG2 VAL A 12 0.358 10.531 1.869 1.00 0.00 C ATOM 0 H VAL A 12 0.386 8.269 0.437 1.00 0.00 H new ATOM 0 HA VAL A 12 1.045 10.703 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 12 2.138 9.362 1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.761 11.628 2.486 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.638 11.143 1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.267 12.271 0.902 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.491 10.775 2.923 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.097 11.377 1.355 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.290 9.659 1.777 1.00 0.00 H new ATOM 210 N SER A 13 3.595 8.594 -0.472 1.00 0.00 N ATOM 211 CA SER A 13 4.924 8.286 -0.988 1.00 0.00 C ATOM 212 C SER A 13 4.859 7.180 -2.037 1.00 0.00 C ATOM 213 O SER A 13 5.525 7.253 -3.071 1.00 0.00 O ATOM 214 CB SER A 13 5.853 7.870 0.153 1.00 0.00 C ATOM 215 OG SER A 13 7.151 7.569 -0.330 1.00 0.00 O ATOM 0 H SER A 13 3.238 7.919 0.204 1.00 0.00 H new ATOM 0 HA SER A 13 5.320 9.185 -1.460 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.912 8.672 0.889 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.440 7.000 0.663 1.00 0.00 H new ATOM 0 HG SER A 13 7.726 7.307 0.419 1.00 0.00 H new ATOM 221 N GLN A 14 4.055 6.158 -1.764 1.00 0.00 N ATOM 222 CA GLN A 14 3.905 5.038 -2.686 1.00 0.00 C ATOM 223 C GLN A 14 2.471 4.498 -2.666 1.00 0.00 C ATOM 224 O GLN A 14 1.897 4.291 -1.597 1.00 0.00 O ATOM 225 CB GLN A 14 4.895 3.920 -2.335 1.00 0.00 C ATOM 226 CG GLN A 14 4.627 3.245 -0.996 1.00 0.00 C ATOM 227 CD GLN A 14 4.826 4.175 0.186 1.00 0.00 C ATOM 228 OE1 GLN A 14 3.750 4.820 0.621 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 5.933 4.305 0.709 1.00 0.00 N flip ATOM 0 H GLN A 14 3.498 6.082 -0.913 1.00 0.00 H new ATOM 0 HA GLN A 14 4.121 5.398 -3.692 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.867 3.166 -3.121 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.904 4.333 -2.325 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.605 2.865 -0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.288 2.385 -0.890 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.734 3.790 0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.049 4.928 1.509 1.00 0.00 H new ATOM 238 N PRO A 15 1.869 4.270 -3.852 1.00 0.00 N ATOM 239 CA PRO A 15 0.503 3.753 -3.953 1.00 0.00 C ATOM 240 C PRO A 15 0.434 2.242 -3.760 1.00 0.00 C ATOM 241 O PRO A 15 -0.352 1.746 -2.954 1.00 0.00 O ATOM 242 CB PRO A 15 0.098 4.132 -5.376 1.00 0.00 C ATOM 243 CG PRO A 15 1.373 4.118 -6.149 1.00 0.00 C ATOM 244 CD PRO A 15 2.466 4.507 -5.184 1.00 0.00 C ATOM 0 HA PRO A 15 -0.150 4.161 -3.181 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.621 3.422 -5.785 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.372 5.115 -5.405 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.561 3.130 -6.569 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.327 4.816 -6.985 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.362 3.905 -5.332 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.758 5.550 -5.311 1.00 0.00 H new ATOM 252 N GLU A 16 1.260 1.514 -4.507 1.00 0.00 N ATOM 253 CA GLU A 16 1.293 0.058 -4.422 1.00 0.00 C ATOM 254 C GLU A 16 2.449 -0.511 -5.240 1.00 0.00 C ATOM 255 O GLU A 16 2.544 -1.723 -5.437 1.00 0.00 O ATOM 256 CB GLU A 16 -0.035 -0.535 -4.903 1.00 0.00 C ATOM 257 CG GLU A 16 -0.547 0.067 -6.204 1.00 0.00 C ATOM 258 CD GLU A 16 0.335 -0.261 -7.394 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.159 -1.349 -7.982 1.00 0.00 O ATOM 260 OE2 GLU A 16 1.202 0.570 -7.738 1.00 0.00 O ATOM 0 H GLU A 16 1.917 1.911 -5.179 1.00 0.00 H new ATOM 0 HA GLU A 16 1.445 -0.216 -3.378 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.086 -1.610 -5.035 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.787 -0.391 -4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.556 -0.298 -6.395 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.615 1.150 -6.096 1.00 0.00 H new ATOM 267 N ALA A 17 3.323 0.372 -5.713 1.00 0.00 N ATOM 268 CA ALA A 17 4.471 -0.042 -6.509 1.00 0.00 C ATOM 269 C ALA A 17 5.684 -0.307 -5.624 1.00 0.00 C ATOM 270 O ALA A 17 6.826 -0.131 -6.049 1.00 0.00 O ATOM 271 CB ALA A 17 4.795 1.015 -7.554 1.00 0.00 C ATOM 0 H ALA A 17 3.257 1.378 -5.558 1.00 0.00 H new ATOM 0 HA ALA A 17 4.216 -0.972 -7.017 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.655 0.694 -8.142 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.936 1.152 -8.211 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.026 1.958 -7.058 1.00 0.00 H new ATOM 277 N THR A 18 5.427 -0.733 -4.391 1.00 0.00 N ATOM 278 CA THR A 18 6.498 -1.023 -3.446 1.00 0.00 C ATOM 279 C THR A 18 6.180 -2.267 -2.622 1.00 0.00 C ATOM 280 O THR A 18 7.063 -3.081 -2.346 1.00 0.00 O ATOM 281 CB THR A 18 6.743 0.162 -2.492 1.00 0.00 C ATOM 282 OG1 THR A 18 6.987 1.355 -3.247 1.00 0.00 O ATOM 283 CG2 THR A 18 7.928 -0.112 -1.578 1.00 0.00 C ATOM 0 H THR A 18 4.487 -0.885 -4.024 1.00 0.00 H new ATOM 0 HA THR A 18 7.399 -1.198 -4.033 1.00 0.00 H new ATOM 0 HB THR A 18 5.852 0.293 -1.877 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.140 2.104 -2.634 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.080 0.739 -0.914 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.731 -1.004 -0.984 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.823 -0.268 -2.180 1.00 0.00 H new ATOM 291 N LYS A 19 4.917 -2.409 -2.234 1.00 0.00 N ATOM 292 CA LYS A 19 4.486 -3.556 -1.442 1.00 0.00 C ATOM 293 C LYS A 19 4.493 -4.834 -2.271 1.00 0.00 C ATOM 294 O LYS A 19 5.096 -5.830 -1.881 1.00 0.00 O ATOM 295 CB LYS A 19 3.076 -3.331 -0.882 1.00 0.00 C ATOM 296 CG LYS A 19 2.221 -4.595 -0.887 1.00 0.00 C ATOM 297 CD LYS A 19 0.865 -4.382 -0.238 1.00 0.00 C ATOM 298 CE LYS A 19 0.040 -3.341 -0.979 1.00 0.00 C ATOM 299 NZ LYS A 19 -0.215 -3.736 -2.391 1.00 0.00 N ATOM 0 H LYS A 19 4.175 -1.745 -2.455 1.00 0.00 H new ATOM 0 HA LYS A 19 5.192 -3.663 -0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.152 -2.955 0.138 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.577 -2.560 -1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.080 -4.930 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.751 -5.390 -0.362 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.321 -5.326 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.003 -4.067 0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.910 -3.198 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.561 -2.384 -0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.863 -3.052 -2.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.683 -3.749 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.643 -4.684 -2.415 1.00 0.00 H new ATOM 313 N CYS A 20 3.800 -4.788 -3.407 1.00 0.00 N ATOM 314 CA CYS A 20 3.683 -5.937 -4.297 1.00 0.00 C ATOM 315 C CYS A 20 5.040 -6.562 -4.599 1.00 0.00 C ATOM 316 O CYS A 20 5.657 -6.270 -5.624 1.00 0.00 O ATOM 317 CB CYS A 20 2.998 -5.520 -5.598 1.00 0.00 C ATOM 318 SG CYS A 20 1.846 -6.765 -6.258 1.00 0.00 S ATOM 0 H CYS A 20 3.307 -3.957 -3.734 1.00 0.00 H new ATOM 0 HA CYS A 20 3.079 -6.689 -3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.455 -4.590 -5.429 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.761 -5.312 -6.348 1.00 0.00 H new ATOM 323 N PHE A 21 5.502 -7.423 -3.697 1.00 0.00 N ATOM 324 CA PHE A 21 6.778 -8.093 -3.874 1.00 0.00 C ATOM 325 C PHE A 21 6.732 -9.508 -3.285 1.00 0.00 C ATOM 326 O PHE A 21 6.861 -10.487 -4.020 1.00 0.00 O ATOM 327 CB PHE A 21 7.914 -7.228 -3.295 1.00 0.00 C ATOM 328 CG PHE A 21 8.438 -7.631 -1.942 1.00 0.00 C ATOM 329 CD1 PHE A 21 7.874 -7.118 -0.784 1.00 0.00 C ATOM 330 CD2 PHE A 21 9.505 -8.510 -1.832 1.00 0.00 C ATOM 331 CE1 PHE A 21 8.360 -7.479 0.458 1.00 0.00 C ATOM 332 CE2 PHE A 21 9.996 -8.872 -0.592 1.00 0.00 C ATOM 333 CZ PHE A 21 9.423 -8.357 0.555 1.00 0.00 C ATOM 0 H PHE A 21 5.010 -7.670 -2.839 1.00 0.00 H new ATOM 0 HA PHE A 21 6.985 -8.214 -4.937 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.745 -7.238 -4.000 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.562 -6.198 -3.232 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.046 -6.429 -0.854 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.957 -8.916 -2.725 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.909 -7.075 1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 21 10.828 -9.557 -0.519 1.00 0.00 H new ATOM 0 HZ PHE A 21 9.805 -8.640 1.525 1.00 0.00 H new ATOM 343 N GLN A 22 6.547 -9.622 -1.970 1.00 0.00 N ATOM 344 CA GLN A 22 6.456 -10.930 -1.334 1.00 0.00 C ATOM 345 C GLN A 22 5.524 -10.900 -0.133 1.00 0.00 C ATOM 346 O GLN A 22 5.609 -10.021 0.726 1.00 0.00 O ATOM 347 CB GLN A 22 7.817 -11.465 -0.916 1.00 0.00 C ATOM 348 CG GLN A 22 7.950 -12.966 -1.140 1.00 0.00 C ATOM 349 CD GLN A 22 8.616 -13.299 -2.463 1.00 0.00 C ATOM 350 OE1 GLN A 22 7.954 -13.433 -3.490 1.00 0.00 O ATOM 351 NE2 GLN A 22 9.936 -13.433 -2.448 1.00 0.00 N ATOM 0 H GLN A 22 6.458 -8.831 -1.332 1.00 0.00 H new ATOM 0 HA GLN A 22 6.045 -11.605 -2.084 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.595 -10.947 -1.477 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.983 -11.243 0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.529 -13.402 -0.326 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.961 -13.424 -1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.451 -13.314 -1.575 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.436 -13.655 -3.309 1.00 0.00 H new ATOM 360 N TRP A 23 4.639 -11.880 -0.094 1.00 0.00 N ATOM 361 CA TRP A 23 3.651 -12.021 0.965 1.00 0.00 C ATOM 362 C TRP A 23 3.492 -13.498 1.300 1.00 0.00 C ATOM 363 O TRP A 23 4.206 -14.042 2.142 1.00 0.00 O ATOM 364 CB TRP A 23 2.321 -11.431 0.478 1.00 0.00 C ATOM 365 CG TRP A 23 2.521 -10.546 -0.696 1.00 0.00 C ATOM 366 CD1 TRP A 23 2.935 -9.253 -0.695 1.00 0.00 C ATOM 367 CD2 TRP A 23 2.370 -10.919 -2.057 1.00 0.00 C ATOM 368 NE1 TRP A 23 3.052 -8.796 -1.979 1.00 0.00 N ATOM 369 CE2 TRP A 23 2.710 -9.804 -2.832 1.00 0.00 C ATOM 370 CE3 TRP A 23 1.980 -12.090 -2.696 1.00 0.00 C ATOM 371 CZ2 TRP A 23 2.681 -9.826 -4.211 1.00 0.00 C ATOM 372 CZ3 TRP A 23 1.949 -12.110 -4.071 1.00 0.00 C ATOM 373 CH2 TRP A 23 2.302 -10.987 -4.818 1.00 0.00 C ATOM 0 H TRP A 23 4.584 -12.610 -0.804 1.00 0.00 H new ATOM 0 HA TRP A 23 3.969 -11.490 1.862 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.637 -12.238 0.215 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.853 -10.867 1.285 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.142 -8.670 0.190 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.346 -7.858 -2.253 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.707 -12.965 -2.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 2.949 -8.954 -4.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.646 -13.012 -4.581 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.275 -11.037 -5.896 1.00 0.00 H new ATOM 384 N GLN A 24 2.547 -14.133 0.625 1.00 0.00 N ATOM 385 CA GLN A 24 2.290 -15.547 0.792 1.00 0.00 C ATOM 386 C GLN A 24 1.805 -16.121 -0.532 1.00 0.00 C ATOM 387 O GLN A 24 1.124 -15.436 -1.295 1.00 0.00 O ATOM 388 CB GLN A 24 1.258 -15.782 1.894 1.00 0.00 C ATOM 389 CG GLN A 24 -0.101 -15.182 1.592 1.00 0.00 C ATOM 390 CD GLN A 24 -1.004 -15.123 2.811 1.00 0.00 C ATOM 391 OE1 GLN A 24 -0.408 -14.945 3.985 1.00 0.00 O flip ATOM 392 NE2 GLN A 24 -2.225 -15.232 2.697 1.00 0.00 N flip ATOM 0 H GLN A 24 1.938 -13.678 -0.055 1.00 0.00 H new ATOM 0 HA GLN A 24 3.210 -16.050 1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.145 -16.855 2.052 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.633 -15.360 2.827 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.032 -14.176 1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.587 -15.770 0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.641 -15.368 1.776 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.820 -15.187 3.524 1.00 0.00 H new ATOM 401 N ARG A 25 2.186 -17.361 -0.814 1.00 0.00 N ATOM 402 CA ARG A 25 1.778 -18.037 -2.049 1.00 0.00 C ATOM 403 C ARG A 25 0.291 -17.840 -2.351 1.00 0.00 C ATOM 404 O ARG A 25 -0.163 -18.133 -3.456 1.00 0.00 O ATOM 405 CB ARG A 25 2.084 -19.534 -1.971 1.00 0.00 C ATOM 406 CG ARG A 25 1.513 -20.222 -0.739 1.00 0.00 C ATOM 407 CD ARG A 25 2.455 -20.119 0.451 1.00 0.00 C ATOM 408 NE ARG A 25 1.927 -19.247 1.496 1.00 0.00 N ATOM 409 CZ ARG A 25 2.472 -19.135 2.705 1.00 0.00 C ATOM 410 NH1 ARG A 25 3.559 -19.829 3.012 1.00 0.00 N ATOM 411 NH2 ARG A 25 1.932 -18.328 3.607 1.00 0.00 N ATOM 0 H ARG A 25 2.779 -17.924 -0.205 1.00 0.00 H new ATOM 0 HA ARG A 25 2.352 -17.585 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.689 -20.022 -2.862 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.165 -19.674 -1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.553 -19.773 -0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.324 -21.272 -0.963 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.628 -21.113 0.863 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.421 -19.740 0.117 1.00 0.00 H new ATOM 0 HE ARG A 25 1.096 -18.694 1.288 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.979 -20.450 2.321 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.975 -19.742 3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.096 -17.791 3.375 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.352 -18.244 4.533 1.00 0.00 H new ATOM 425 N ASN A 26 -0.466 -17.375 -1.362 1.00 0.00 N ATOM 426 CA ASN A 26 -1.892 -17.128 -1.544 1.00 0.00 C ATOM 427 C ASN A 26 -2.343 -15.894 -0.763 1.00 0.00 C ATOM 428 O ASN A 26 -3.196 -15.987 0.122 1.00 0.00 O ATOM 429 CB ASN A 26 -2.709 -18.347 -1.115 1.00 0.00 C ATOM 430 CG ASN A 26 -2.682 -19.453 -2.151 1.00 0.00 C ATOM 431 OD1 ASN A 26 -1.869 -20.375 -2.072 1.00 0.00 O ATOM 432 ND2 ASN A 26 -3.568 -19.361 -3.136 1.00 0.00 N ATOM 0 H ASN A 26 -0.116 -17.162 -0.428 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.063 -16.944 -2.605 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.320 -18.728 -0.171 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.741 -18.045 -0.936 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.594 -20.072 -3.867 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.223 -18.579 -3.161 1.00 0.00 H new ATOM 439 N MET A 27 -1.766 -14.738 -1.093 1.00 0.00 N ATOM 440 CA MET A 27 -2.119 -13.487 -0.425 1.00 0.00 C ATOM 441 C MET A 27 -3.608 -13.208 -0.585 1.00 0.00 C ATOM 442 O MET A 27 -4.295 -12.853 0.373 1.00 0.00 O ATOM 443 CB MET A 27 -1.302 -12.323 -0.995 1.00 0.00 C ATOM 444 CG MET A 27 -1.576 -10.992 -0.310 1.00 0.00 C ATOM 445 SD MET A 27 -1.265 -11.047 1.465 1.00 0.00 S ATOM 446 CE MET A 27 -1.643 -9.360 1.930 1.00 0.00 C ATOM 0 H MET A 27 -1.054 -14.643 -1.817 1.00 0.00 H new ATOM 0 HA MET A 27 -1.889 -13.586 0.636 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.241 -12.557 -0.905 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.518 -12.226 -2.059 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.951 -10.221 -0.761 1.00 0.00 H new ATOM 0 HG3 MET A 27 -2.613 -10.705 -0.484 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.497 -9.237 3.003 1.00 0.00 H new ATOM 0 HE2 MET A 27 -0.983 -8.678 1.394 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.679 -9.136 1.677 1.00 0.00 H new ATOM 456 N ARG A 28 -4.095 -13.375 -1.808 1.00 0.00 N ATOM 457 CA ARG A 28 -5.501 -13.160 -2.119 1.00 0.00 C ATOM 458 C ARG A 28 -5.970 -14.186 -3.141 1.00 0.00 C ATOM 459 O ARG A 28 -6.894 -14.959 -2.886 1.00 0.00 O ATOM 460 CB ARG A 28 -5.724 -11.749 -2.664 1.00 0.00 C ATOM 461 CG ARG A 28 -5.299 -10.647 -1.707 1.00 0.00 C ATOM 462 CD ARG A 28 -5.487 -9.272 -2.326 1.00 0.00 C ATOM 463 NE ARG A 28 -6.881 -9.018 -2.681 1.00 0.00 N ATOM 464 CZ ARG A 28 -7.329 -7.844 -3.116 1.00 0.00 C ATOM 465 NH1 ARG A 28 -6.495 -6.822 -3.255 1.00 0.00 N ATOM 466 NH2 ARG A 28 -8.612 -7.692 -3.414 1.00 0.00 N ATOM 0 H ARG A 28 -3.530 -13.662 -2.607 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.078 -13.274 -1.201 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.173 -11.639 -3.598 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.781 -11.624 -2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.881 -10.717 -0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.253 -10.784 -1.433 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.146 -8.509 -1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.865 -9.187 -3.217 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.548 -9.784 -2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.507 -6.935 -3.028 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.842 -5.923 -3.589 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.256 -8.476 -3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.955 -6.791 -3.748 1.00 0.00 H new ATOM 480 N LYS A 29 -5.314 -14.187 -4.296 1.00 0.00 N ATOM 481 CA LYS A 29 -5.644 -15.112 -5.371 1.00 0.00 C ATOM 482 C LYS A 29 -4.405 -15.457 -6.187 1.00 0.00 C ATOM 483 O LYS A 29 -4.504 -15.999 -7.288 1.00 0.00 O ATOM 484 CB LYS A 29 -6.720 -14.510 -6.276 1.00 0.00 C ATOM 485 CG LYS A 29 -8.117 -14.586 -5.683 1.00 0.00 C ATOM 486 CD LYS A 29 -8.653 -16.007 -5.708 1.00 0.00 C ATOM 487 CE LYS A 29 -9.962 -16.124 -4.943 1.00 0.00 C ATOM 488 NZ LYS A 29 -9.795 -15.783 -3.503 1.00 0.00 N ATOM 0 H LYS A 29 -4.545 -13.552 -4.511 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.029 -16.030 -4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.474 -13.467 -6.476 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.711 -15.029 -7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.098 -14.221 -4.656 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.787 -13.933 -6.242 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.805 -16.321 -6.741 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.916 -16.683 -5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.704 -15.462 -5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.346 -17.140 -5.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.185 -16.549 -2.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.784 -15.664 -3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.299 -14.897 -3.295 1.00 0.00 H new ATOM 502 N VAL A 30 -3.235 -15.136 -5.640 1.00 0.00 N ATOM 503 CA VAL A 30 -1.978 -15.416 -6.315 1.00 0.00 C ATOM 504 C VAL A 30 -1.735 -16.921 -6.391 1.00 0.00 C ATOM 505 O VAL A 30 -1.961 -17.644 -5.422 1.00 0.00 O ATOM 506 CB VAL A 30 -0.790 -14.724 -5.612 1.00 0.00 C ATOM 507 CG1 VAL A 30 -0.920 -13.214 -5.713 1.00 0.00 C ATOM 508 CG2 VAL A 30 -0.696 -15.149 -4.156 1.00 0.00 C ATOM 0 H VAL A 30 -3.135 -14.682 -4.732 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.052 -15.015 -7.326 1.00 0.00 H new ATOM 0 HB VAL A 30 0.126 -15.032 -6.116 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.075 -12.742 -5.212 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.931 -12.919 -6.762 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.847 -12.896 -5.237 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.149 -14.647 -3.684 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.615 -14.877 -3.637 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.554 -16.228 -4.100 1.00 0.00 H new ATOM 518 N ARG A 31 -1.293 -17.381 -7.556 1.00 0.00 N ATOM 519 CA ARG A 31 -1.033 -18.805 -7.786 1.00 0.00 C ATOM 520 C ARG A 31 -0.073 -19.385 -6.741 1.00 0.00 C ATOM 521 O ARG A 31 -0.467 -19.636 -5.602 1.00 0.00 O ATOM 522 CB ARG A 31 -0.485 -19.020 -9.202 1.00 0.00 C ATOM 523 CG ARG A 31 0.535 -17.976 -9.628 1.00 0.00 C ATOM 524 CD ARG A 31 1.105 -18.280 -11.004 1.00 0.00 C ATOM 525 NE ARG A 31 2.122 -17.310 -11.401 1.00 0.00 N ATOM 526 CZ ARG A 31 2.940 -17.479 -12.435 1.00 0.00 C ATOM 527 NH1 ARG A 31 2.860 -18.577 -13.176 1.00 0.00 N ATOM 528 NH2 ARG A 31 3.841 -16.551 -12.728 1.00 0.00 N ATOM 0 H ARG A 31 -1.105 -16.787 -8.364 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.979 -19.337 -7.686 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.026 -20.007 -9.259 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.315 -19.013 -9.908 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.067 -16.992 -9.637 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.344 -17.938 -8.899 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.538 -19.280 -11.004 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.299 -18.282 -11.738 1.00 0.00 H new ATOM 0 HE ARG A 31 2.210 -16.454 -10.854 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.170 -19.294 -12.953 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.489 -18.704 -13.969 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.907 -15.707 -12.160 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.468 -16.682 -13.522 1.00 0.00 H new ATOM 542 N GLY A 32 1.179 -19.616 -7.133 1.00 0.00 N ATOM 543 CA GLY A 32 2.156 -20.156 -6.205 1.00 0.00 C ATOM 544 C GLY A 32 2.718 -19.078 -5.300 1.00 0.00 C ATOM 545 O GLY A 32 2.018 -18.109 -5.003 1.00 0.00 O ATOM 0 H GLY A 32 1.532 -19.439 -8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.693 -20.935 -5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.968 -20.625 -6.762 1.00 0.00 H new ATOM 549 N PRO A 33 3.980 -19.208 -4.840 1.00 0.00 N ATOM 550 CA PRO A 33 4.600 -18.204 -3.973 1.00 0.00 C ATOM 551 C PRO A 33 4.353 -16.792 -4.496 1.00 0.00 C ATOM 552 O PRO A 33 4.104 -16.615 -5.688 1.00 0.00 O ATOM 553 CB PRO A 33 6.084 -18.556 -4.038 1.00 0.00 C ATOM 554 CG PRO A 33 6.109 -20.025 -4.292 1.00 0.00 C ATOM 555 CD PRO A 33 4.895 -20.330 -5.130 1.00 0.00 C ATOM 0 HA PRO A 33 4.199 -18.213 -2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.588 -18.007 -4.834 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.592 -18.306 -3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.023 -20.314 -4.811 1.00 0.00 H new ATOM 0 HG3 PRO A 33 6.085 -20.582 -3.355 1.00 0.00 H new ATOM 0 HD2 PRO A 33 5.143 -20.381 -6.190 1.00 0.00 H new ATOM 0 HD3 PRO A 33 4.452 -21.288 -4.859 1.00 0.00 H new ATOM 563 N PRO A 34 4.408 -15.766 -3.621 1.00 0.00 N ATOM 564 CA PRO A 34 4.172 -14.383 -4.020 1.00 0.00 C ATOM 565 C PRO A 34 4.714 -14.066 -5.397 1.00 0.00 C ATOM 566 O PRO A 34 5.844 -14.420 -5.732 1.00 0.00 O ATOM 567 CB PRO A 34 4.906 -13.599 -2.951 1.00 0.00 C ATOM 568 CG PRO A 34 4.674 -14.409 -1.735 1.00 0.00 C ATOM 569 CD PRO A 34 4.708 -15.855 -2.180 1.00 0.00 C ATOM 0 HA PRO A 34 3.110 -14.149 -4.093 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.968 -13.503 -3.177 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.510 -12.589 -2.846 1.00 0.00 H new ATOM 0 HG2 PRO A 34 5.441 -14.214 -0.985 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.714 -14.164 -1.281 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.681 -16.310 -1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.970 -16.458 -1.651 1.00 0.00 H new ATOM 577 N VAL A 35 3.896 -13.396 -6.190 1.00 0.00 N ATOM 578 CA VAL A 35 4.284 -13.059 -7.552 1.00 0.00 C ATOM 579 C VAL A 35 3.710 -11.716 -8.007 1.00 0.00 C ATOM 580 O VAL A 35 4.453 -10.750 -8.187 1.00 0.00 O ATOM 581 CB VAL A 35 3.866 -14.190 -8.520 1.00 0.00 C ATOM 582 CG1 VAL A 35 3.683 -13.674 -9.943 1.00 0.00 C ATOM 583 CG2 VAL A 35 4.901 -15.305 -8.493 1.00 0.00 C ATOM 0 H VAL A 35 2.966 -13.076 -5.919 1.00 0.00 H new ATOM 0 HA VAL A 35 5.369 -12.958 -7.566 1.00 0.00 H new ATOM 0 HB VAL A 35 2.905 -14.580 -8.185 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.389 -14.498 -10.594 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.908 -12.908 -9.955 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.621 -13.247 -10.299 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.599 -16.098 -9.177 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.870 -14.910 -8.800 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.976 -15.707 -7.483 1.00 0.00 H new ATOM 593 N SER A 36 2.394 -11.653 -8.195 1.00 0.00 N ATOM 594 CA SER A 36 1.752 -10.421 -8.644 1.00 0.00 C ATOM 595 C SER A 36 0.464 -10.150 -7.874 1.00 0.00 C ATOM 596 O SER A 36 -0.325 -11.057 -7.624 1.00 0.00 O ATOM 597 CB SER A 36 1.457 -10.498 -10.144 1.00 0.00 C ATOM 598 OG SER A 36 0.599 -11.586 -10.440 1.00 0.00 O ATOM 0 H SER A 36 1.756 -12.434 -8.045 1.00 0.00 H new ATOM 0 HA SER A 36 2.439 -9.597 -8.451 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.997 -9.567 -10.475 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.390 -10.606 -10.696 1.00 0.00 H new ATOM 0 HG SER A 36 0.425 -11.612 -11.404 1.00 0.00 H new ATOM 604 N CYS A 37 0.256 -8.888 -7.513 1.00 0.00 N ATOM 605 CA CYS A 37 -0.932 -8.489 -6.766 1.00 0.00 C ATOM 606 C CYS A 37 -1.512 -7.192 -7.325 1.00 0.00 C ATOM 607 O CYS A 37 -2.227 -6.470 -6.631 1.00 0.00 O ATOM 608 CB CYS A 37 -0.592 -8.306 -5.282 1.00 0.00 C ATOM 609 SG CYS A 37 0.326 -6.775 -4.910 1.00 0.00 S ATOM 0 H CYS A 37 0.896 -8.123 -7.726 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.677 -9.278 -6.868 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.517 -8.311 -4.705 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.003 -9.160 -4.948 1.00 0.00 H new ATOM 614 N ILE A 38 -1.200 -6.907 -8.586 1.00 0.00 N ATOM 615 CA ILE A 38 -1.679 -5.693 -9.240 1.00 0.00 C ATOM 616 C ILE A 38 -3.168 -5.784 -9.570 1.00 0.00 C ATOM 617 O ILE A 38 -3.857 -4.767 -9.645 1.00 0.00 O ATOM 618 CB ILE A 38 -0.890 -5.413 -10.536 1.00 0.00 C ATOM 619 CG1 ILE A 38 0.620 -5.494 -10.276 1.00 0.00 C ATOM 620 CG2 ILE A 38 -1.261 -4.049 -11.104 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.119 -4.505 -9.243 1.00 0.00 C ATOM 0 H ILE A 38 -0.617 -7.501 -9.176 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.523 -4.874 -8.538 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.154 -6.175 -11.270 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.869 -6.503 -9.948 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.150 -5.324 -11.213 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.695 -3.869 -12.018 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.328 -4.026 -11.328 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.027 -3.275 -10.373 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.195 -4.624 -9.115 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.904 -3.490 -9.577 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.618 -4.688 -8.292 1.00 0.00 H new ATOM 633 N LYS A 39 -3.658 -7.005 -9.764 1.00 0.00 N ATOM 634 CA LYS A 39 -5.066 -7.223 -10.088 1.00 0.00 C ATOM 635 C LYS A 39 -5.961 -6.964 -8.877 1.00 0.00 C ATOM 636 O LYS A 39 -6.391 -7.894 -8.196 1.00 0.00 O ATOM 637 CB LYS A 39 -5.284 -8.648 -10.621 1.00 0.00 C ATOM 638 CG LYS A 39 -4.292 -9.677 -10.089 1.00 0.00 C ATOM 639 CD LYS A 39 -4.547 -10.011 -8.627 1.00 0.00 C ATOM 640 CE LYS A 39 -3.541 -11.023 -8.102 1.00 0.00 C ATOM 641 NZ LYS A 39 -3.826 -11.410 -6.693 1.00 0.00 N ATOM 0 H LYS A 39 -3.102 -7.858 -9.703 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.342 -6.513 -10.867 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.294 -8.968 -10.365 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.222 -8.630 -11.709 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.358 -10.587 -10.686 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.277 -9.295 -10.202 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.494 -9.100 -8.030 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.556 -10.407 -8.514 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.557 -11.912 -8.733 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.537 -10.604 -8.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.507 -12.386 -6.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.322 -10.769 -6.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.849 -11.346 -6.515 1.00 0.00 H new ATOM 655 N ARG A 40 -6.252 -5.692 -8.621 1.00 0.00 N ATOM 656 CA ARG A 40 -7.091 -5.321 -7.487 1.00 0.00 C ATOM 657 C ARG A 40 -8.004 -4.148 -7.828 1.00 0.00 C ATOM 658 O ARG A 40 -8.187 -3.807 -8.997 1.00 0.00 O ATOM 659 CB ARG A 40 -6.219 -4.964 -6.281 1.00 0.00 C ATOM 660 CG ARG A 40 -5.388 -3.708 -6.479 1.00 0.00 C ATOM 661 CD ARG A 40 -3.921 -3.954 -6.169 1.00 0.00 C ATOM 662 NE ARG A 40 -3.737 -4.621 -4.883 1.00 0.00 N ATOM 663 CZ ARG A 40 -3.265 -4.014 -3.797 1.00 0.00 C ATOM 664 NH1 ARG A 40 -2.947 -2.728 -3.837 1.00 0.00 N ATOM 665 NH2 ARG A 40 -3.115 -4.695 -2.670 1.00 0.00 N ATOM 0 H ARG A 40 -5.921 -4.905 -9.180 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.717 -6.179 -7.243 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.858 -4.832 -5.408 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.553 -5.799 -6.065 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.490 -3.362 -7.507 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.768 -2.914 -5.836 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.481 -4.562 -6.959 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.387 -3.004 -6.164 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.984 -5.608 -4.813 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.064 -2.200 -4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.585 -2.266 -3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.361 -5.684 -2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.753 -4.230 -1.837 1.00 0.00 H new ATOM 679 N ASP A 41 -8.573 -3.542 -6.790 1.00 0.00 N ATOM 680 CA ASP A 41 -9.465 -2.407 -6.940 1.00 0.00 C ATOM 681 C ASP A 41 -8.869 -1.353 -7.858 1.00 0.00 C ATOM 682 O ASP A 41 -7.744 -0.892 -7.662 1.00 0.00 O ATOM 683 CB ASP A 41 -9.767 -1.797 -5.572 1.00 0.00 C ATOM 684 CG ASP A 41 -10.582 -2.723 -4.692 1.00 0.00 C ATOM 685 OD1 ASP A 41 -11.825 -2.710 -4.809 1.00 0.00 O ATOM 686 OD2 ASP A 41 -9.978 -3.462 -3.887 1.00 0.00 O ATOM 0 H ASP A 41 -8.426 -3.828 -5.822 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.391 -2.763 -7.392 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.830 -1.555 -5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -10.307 -0.860 -5.707 1.00 0.00 H new ATOM 691 N SER A 42 -9.641 -0.991 -8.865 1.00 0.00 N ATOM 692 CA SER A 42 -9.232 0.017 -9.837 1.00 0.00 C ATOM 693 C SER A 42 -9.201 1.417 -9.213 1.00 0.00 C ATOM 694 O SER A 42 -8.254 2.171 -9.435 1.00 0.00 O ATOM 695 CB SER A 42 -10.170 0.002 -11.046 1.00 0.00 C ATOM 696 OG SER A 42 -9.788 0.977 -12.001 1.00 0.00 O ATOM 0 H SER A 42 -10.567 -1.383 -9.036 1.00 0.00 H new ATOM 0 HA SER A 42 -8.222 -0.229 -10.165 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.159 -0.986 -11.506 1.00 0.00 H new ATOM 0 HB3 SER A 42 -11.193 0.190 -10.719 1.00 0.00 H new ATOM 0 HG SER A 42 -10.402 0.946 -12.764 1.00 0.00 H new ATOM 702 N PRO A 43 -10.236 1.792 -8.427 1.00 0.00 N ATOM 703 CA PRO A 43 -10.294 3.110 -7.788 1.00 0.00 C ATOM 704 C PRO A 43 -9.350 3.218 -6.594 1.00 0.00 C ATOM 705 O PRO A 43 -8.501 4.108 -6.541 1.00 0.00 O ATOM 706 CB PRO A 43 -11.751 3.226 -7.341 1.00 0.00 C ATOM 707 CG PRO A 43 -12.213 1.822 -7.152 1.00 0.00 C ATOM 708 CD PRO A 43 -11.421 0.970 -8.106 1.00 0.00 C ATOM 0 HA PRO A 43 -9.982 3.906 -8.464 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.835 3.796 -6.416 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.353 3.742 -8.089 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.055 1.499 -6.123 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -13.281 1.736 -7.353 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -11.136 0.021 -7.651 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.996 0.734 -9.001 1.00 0.00 H new ATOM 716 N ILE A 44 -9.505 2.309 -5.636 1.00 0.00 N ATOM 717 CA ILE A 44 -8.661 2.295 -4.447 1.00 0.00 C ATOM 718 C ILE A 44 -7.434 1.421 -4.672 1.00 0.00 C ATOM 719 O ILE A 44 -7.490 0.444 -5.417 1.00 0.00 O ATOM 720 CB ILE A 44 -9.425 1.766 -3.219 1.00 0.00 C ATOM 721 CG1 ILE A 44 -10.644 2.640 -2.932 1.00 0.00 C ATOM 722 CG2 ILE A 44 -8.510 1.710 -2.002 1.00 0.00 C ATOM 723 CD1 ILE A 44 -11.533 2.080 -1.847 1.00 0.00 C ATOM 0 H ILE A 44 -10.209 1.571 -5.661 1.00 0.00 H new ATOM 0 HA ILE A 44 -8.356 3.324 -4.259 1.00 0.00 H new ATOM 0 HB ILE A 44 -9.768 0.755 -3.437 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -10.309 3.636 -2.641 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -11.225 2.754 -3.847 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.068 1.334 -1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -7.670 1.046 -2.208 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.136 2.710 -1.781 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -12.381 2.747 -1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -11.896 1.096 -2.145 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -10.965 1.992 -0.921 1.00 0.00 H new ATOM 735 N GLN A 45 -6.327 1.772 -4.025 1.00 0.00 N ATOM 736 CA GLN A 45 -5.099 1.004 -4.171 1.00 0.00 C ATOM 737 C GLN A 45 -4.547 0.560 -2.818 1.00 0.00 C ATOM 738 O GLN A 45 -4.623 -0.617 -2.466 1.00 0.00 O ATOM 739 CB GLN A 45 -4.042 1.815 -4.927 1.00 0.00 C ATOM 740 CG GLN A 45 -4.345 1.990 -6.407 1.00 0.00 C ATOM 741 CD GLN A 45 -5.526 2.909 -6.665 1.00 0.00 C ATOM 742 OE1 GLN A 45 -5.717 3.892 -5.792 1.00 0.00 O flip ATOM 743 NE2 GLN A 45 -6.255 2.738 -7.641 1.00 0.00 N flip ATOM 0 H GLN A 45 -6.256 2.576 -3.401 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.342 0.110 -4.746 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.953 2.798 -4.465 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.075 1.324 -4.819 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.464 2.390 -6.908 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.547 1.014 -6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.071 1.970 -8.286 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.043 3.365 -7.805 1.00 0.00 H new ATOM 752 N CYS A 46 -3.994 1.504 -2.062 1.00 0.00 N ATOM 753 CA CYS A 46 -3.419 1.191 -0.757 1.00 0.00 C ATOM 754 C CYS A 46 -4.493 1.148 0.327 1.00 0.00 C ATOM 755 O CYS A 46 -4.927 0.071 0.737 1.00 0.00 O ATOM 756 CB CYS A 46 -2.341 2.214 -0.393 1.00 0.00 C ATOM 757 SG CYS A 46 -1.140 1.620 0.843 1.00 0.00 S ATOM 0 H CYS A 46 -3.932 2.487 -2.328 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.965 0.202 -0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.804 2.498 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.823 3.114 -0.012 1.00 0.00 H new ATOM 762 N ILE A 47 -4.921 2.321 0.789 1.00 0.00 N ATOM 763 CA ILE A 47 -5.943 2.404 1.827 1.00 0.00 C ATOM 764 C ILE A 47 -7.310 2.739 1.236 1.00 0.00 C ATOM 765 O ILE A 47 -8.158 1.861 1.074 1.00 0.00 O ATOM 766 CB ILE A 47 -5.579 3.456 2.896 1.00 0.00 C ATOM 767 CG1 ILE A 47 -4.247 3.097 3.560 1.00 0.00 C ATOM 768 CG2 ILE A 47 -6.686 3.561 3.939 1.00 0.00 C ATOM 769 CD1 ILE A 47 -3.751 4.145 4.535 1.00 0.00 C ATOM 0 H ILE A 47 -4.577 3.224 0.462 1.00 0.00 H new ATOM 0 HA ILE A 47 -5.990 1.423 2.299 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.474 4.426 2.409 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.357 2.148 4.085 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.494 2.948 2.786 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.413 4.307 4.685 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -7.616 3.856 3.454 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.821 2.595 4.425 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.803 3.822 4.966 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.608 5.090 4.012 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -4.484 4.278 5.330 1.00 0.00 H new ATOM 781 N GLN A 48 -7.519 4.013 0.915 1.00 0.00 N ATOM 782 CA GLN A 48 -8.785 4.460 0.342 1.00 0.00 C ATOM 783 C GLN A 48 -8.613 5.785 -0.393 1.00 0.00 C ATOM 784 O GLN A 48 -7.968 6.706 0.109 1.00 0.00 O ATOM 785 CB GLN A 48 -9.841 4.604 1.441 1.00 0.00 C ATOM 786 CG GLN A 48 -11.215 4.998 0.920 1.00 0.00 C ATOM 787 CD GLN A 48 -12.227 5.198 2.032 1.00 0.00 C ATOM 788 OE1 GLN A 48 -12.910 4.261 2.442 1.00 0.00 O ATOM 789 NE2 GLN A 48 -12.328 6.428 2.525 1.00 0.00 N ATOM 0 H GLN A 48 -6.829 4.753 1.042 1.00 0.00 H new ATOM 0 HA GLN A 48 -9.117 3.710 -0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -9.923 3.660 1.980 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -9.506 5.353 2.159 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -11.130 5.918 0.342 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -11.576 4.227 0.240 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -11.741 7.176 2.155 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -12.992 6.624 3.274 1.00 0.00 H new ATOM 798 N ALA A 49 -9.193 5.872 -1.586 1.00 0.00 N ATOM 799 CA ALA A 49 -9.106 7.084 -2.393 1.00 0.00 C ATOM 800 C ALA A 49 -10.359 7.939 -2.234 1.00 0.00 C ATOM 801 O ALA A 49 -10.361 8.826 -1.354 1.00 0.00 O ATOM 802 CB ALA A 49 -8.888 6.730 -3.855 1.00 0.00 C ATOM 803 OXT ALA A 49 -11.327 7.716 -2.990 1.00 0.00 O ATOM 0 H ALA A 49 -9.728 5.117 -2.015 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.254 7.665 -2.041 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.825 7.644 -4.445 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -7.961 6.167 -3.959 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.722 6.125 -4.211 1.00 0.00 H new TER 809 ALA A 49