USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 440 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 2 SER OG : rot -55:sc= 0.405 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0979 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0528 USER MOD Single : A 12 GLN : amide:sc= -0.704 X(o=-0.7,f=-0.4) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot -130:sc=-0.00311 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 160:sc= 0.0572 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HE2:sc= -2.13 K(o=-2.1,f=-4.9!) USER MOD Single : A 52 GLN : amide:sc= -0.702 K(o=-0.7,f=-0.03) USER MOD Single : A 54 LYS NZ :NH3+ 153:sc= -0.249 (180deg=-1.14) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ -150:sc= -0.125 (180deg=-0.589) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.233 21.052 -8.004 1.00 0.00 N ATOM 2 CA GLY A 1 25.600 20.371 -6.890 1.00 0.00 C ATOM 3 C GLY A 1 26.054 18.931 -6.756 1.00 0.00 C ATOM 4 O GLY A 1 27.251 18.646 -6.787 1.00 0.00 O ATOM 0 H1 GLY A 1 25.889 22.032 -8.052 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.264 21.053 -7.870 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.000 20.559 -8.890 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.823 20.906 -5.967 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.518 20.397 -7.020 1.00 0.00 H new ATOM 8 N SER A 2 25.097 18.022 -6.605 1.00 0.00 N ATOM 9 CA SER A 2 25.406 16.604 -6.460 1.00 0.00 C ATOM 10 C SER A 2 26.278 16.361 -5.232 1.00 0.00 C ATOM 11 O SER A 2 27.275 15.641 -5.297 1.00 0.00 O ATOM 12 CB SER A 2 26.113 16.083 -7.712 1.00 0.00 C ATOM 13 OG SER A 2 26.272 14.676 -7.661 1.00 0.00 O ATOM 0 H SER A 2 24.101 18.242 -6.580 1.00 0.00 H new ATOM 0 HA SER A 2 24.468 16.065 -6.331 1.00 0.00 H new ATOM 0 HB2 SER A 2 25.538 16.355 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.089 16.559 -7.807 1.00 0.00 H new ATOM 0 HG SER A 2 26.735 14.429 -6.833 1.00 0.00 H new ATOM 19 N SER A 3 25.895 16.967 -4.112 1.00 0.00 N ATOM 20 CA SER A 3 26.644 16.821 -2.869 1.00 0.00 C ATOM 21 C SER A 3 26.196 15.577 -2.109 1.00 0.00 C ATOM 22 O SER A 3 27.019 14.797 -1.632 1.00 0.00 O ATOM 23 CB SER A 3 26.464 18.061 -1.992 1.00 0.00 C ATOM 24 OG SER A 3 25.460 18.914 -2.514 1.00 0.00 O ATOM 0 H SER A 3 25.071 17.563 -4.040 1.00 0.00 H new ATOM 0 HA SER A 3 27.699 16.712 -3.119 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.198 17.758 -0.979 1.00 0.00 H new ATOM 0 HB3 SER A 3 27.407 18.603 -1.925 1.00 0.00 H new ATOM 0 HG SER A 3 25.363 19.698 -1.934 1.00 0.00 H new ATOM 30 N GLY A 4 24.883 15.398 -2.000 1.00 0.00 N ATOM 31 CA GLY A 4 24.347 14.247 -1.297 1.00 0.00 C ATOM 32 C GLY A 4 23.635 13.281 -2.224 1.00 0.00 C ATOM 33 O GLY A 4 23.662 12.070 -2.009 1.00 0.00 O ATOM 0 H GLY A 4 24.181 16.029 -2.386 1.00 0.00 H new ATOM 0 HA2 GLY A 4 25.158 13.726 -0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.653 14.586 -0.528 1.00 0.00 H new ATOM 37 N SER A 5 22.993 13.819 -3.256 1.00 0.00 N ATOM 38 CA SER A 5 22.266 12.996 -4.216 1.00 0.00 C ATOM 39 C SER A 5 23.230 12.211 -5.100 1.00 0.00 C ATOM 40 O SER A 5 24.310 12.694 -5.442 1.00 0.00 O ATOM 41 CB SER A 5 21.358 13.870 -5.083 1.00 0.00 C ATOM 42 OG SER A 5 20.464 14.626 -4.285 1.00 0.00 O ATOM 0 H SER A 5 22.961 14.820 -3.449 1.00 0.00 H new ATOM 0 HA SER A 5 21.653 12.287 -3.659 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.966 14.542 -5.689 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.793 13.242 -5.772 1.00 0.00 H new ATOM 0 HG SER A 5 19.896 15.177 -4.863 1.00 0.00 H new ATOM 48 N SER A 6 22.832 10.997 -5.467 1.00 0.00 N ATOM 49 CA SER A 6 23.662 10.143 -6.308 1.00 0.00 C ATOM 50 C SER A 6 22.831 9.495 -7.411 1.00 0.00 C ATOM 51 O SER A 6 23.049 9.745 -8.596 1.00 0.00 O ATOM 52 CB SER A 6 24.339 9.062 -5.463 1.00 0.00 C ATOM 53 OG SER A 6 23.779 9.007 -4.162 1.00 0.00 O ATOM 0 H SER A 6 21.940 10.583 -5.195 1.00 0.00 H new ATOM 0 HA SER A 6 24.428 10.765 -6.771 1.00 0.00 H new ATOM 0 HB2 SER A 6 24.230 8.093 -5.951 1.00 0.00 H new ATOM 0 HB3 SER A 6 25.408 9.266 -5.394 1.00 0.00 H new ATOM 0 HG SER A 6 24.227 8.307 -3.642 1.00 0.00 H new ATOM 59 N GLY A 7 21.876 8.660 -7.012 1.00 0.00 N ATOM 60 CA GLY A 7 21.026 7.989 -7.978 1.00 0.00 C ATOM 61 C GLY A 7 20.623 6.599 -7.528 1.00 0.00 C ATOM 62 O GLY A 7 21.407 5.654 -7.626 1.00 0.00 O ATOM 0 H GLY A 7 21.676 8.436 -6.037 1.00 0.00 H new ATOM 0 HA2 GLY A 7 20.130 8.587 -8.147 1.00 0.00 H new ATOM 0 HA3 GLY A 7 21.549 7.922 -8.932 1.00 0.00 H new ATOM 66 N PHE A 8 19.397 6.472 -7.030 1.00 0.00 N ATOM 67 CA PHE A 8 18.892 5.187 -6.560 1.00 0.00 C ATOM 68 C PHE A 8 17.872 4.613 -7.539 1.00 0.00 C ATOM 69 O PHE A 8 17.467 5.279 -8.492 1.00 0.00 O ATOM 70 CB PHE A 8 18.257 5.340 -5.176 1.00 0.00 C ATOM 71 CG PHE A 8 19.139 6.046 -4.187 1.00 0.00 C ATOM 72 CD1 PHE A 8 20.037 5.333 -3.408 1.00 0.00 C ATOM 73 CD2 PHE A 8 19.072 7.421 -4.035 1.00 0.00 C ATOM 74 CE1 PHE A 8 20.850 5.980 -2.496 1.00 0.00 C ATOM 75 CE2 PHE A 8 19.882 8.074 -3.125 1.00 0.00 C ATOM 76 CZ PHE A 8 20.773 7.352 -2.355 1.00 0.00 C ATOM 0 H PHE A 8 18.735 7.243 -6.942 1.00 0.00 H new ATOM 0 HA PHE A 8 19.733 4.497 -6.492 1.00 0.00 H new ATOM 0 HB2 PHE A 8 17.321 5.890 -5.273 1.00 0.00 H new ATOM 0 HB3 PHE A 8 18.008 4.352 -4.788 1.00 0.00 H new ATOM 0 HD1 PHE A 8 20.102 4.260 -3.515 1.00 0.00 H new ATOM 0 HD2 PHE A 8 18.378 7.990 -4.635 1.00 0.00 H new ATOM 0 HE1 PHE A 8 21.545 5.413 -1.894 1.00 0.00 H new ATOM 0 HE2 PHE A 8 19.818 9.147 -3.016 1.00 0.00 H new ATOM 0 HZ PHE A 8 21.408 7.859 -1.644 1.00 0.00 H new ATOM 86 N SER A 9 17.462 3.372 -7.297 1.00 0.00 N ATOM 87 CA SER A 9 16.494 2.705 -8.159 1.00 0.00 C ATOM 88 C SER A 9 15.803 1.563 -7.419 1.00 0.00 C ATOM 89 O SER A 9 15.373 0.583 -8.027 1.00 0.00 O ATOM 90 CB SER A 9 17.181 2.170 -9.417 1.00 0.00 C ATOM 91 OG SER A 9 16.412 2.444 -10.575 1.00 0.00 O ATOM 0 H SER A 9 17.785 2.808 -6.511 1.00 0.00 H new ATOM 0 HA SER A 9 15.740 3.436 -8.449 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.168 2.623 -9.517 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.332 1.095 -9.323 1.00 0.00 H new ATOM 0 HG SER A 9 16.874 2.093 -11.365 1.00 0.00 H new ATOM 97 N LYS A 10 15.701 1.698 -6.101 1.00 0.00 N ATOM 98 CA LYS A 10 15.062 0.680 -5.275 1.00 0.00 C ATOM 99 C LYS A 10 13.568 0.953 -5.134 1.00 0.00 C ATOM 100 O LYS A 10 12.747 0.040 -5.230 1.00 0.00 O ATOM 101 CB LYS A 10 15.716 0.632 -3.892 1.00 0.00 C ATOM 102 CG LYS A 10 17.211 0.368 -3.935 1.00 0.00 C ATOM 103 CD LYS A 10 17.511 -1.090 -4.242 1.00 0.00 C ATOM 104 CE LYS A 10 18.984 -1.410 -4.041 1.00 0.00 C ATOM 105 NZ LYS A 10 19.245 -2.875 -4.095 1.00 0.00 N ATOM 0 H LYS A 10 16.053 2.502 -5.582 1.00 0.00 H new ATOM 0 HA LYS A 10 15.192 -0.285 -5.765 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.537 1.578 -3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.235 -0.146 -3.299 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.672 1.003 -4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 10 17.657 0.639 -2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.907 -1.730 -3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.226 -1.312 -5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 10 19.573 -0.908 -4.808 1.00 0.00 H new ATOM 0 HE3 LYS A 10 19.313 -1.018 -3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 20.260 -3.052 -3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.703 -3.352 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.955 -3.245 -5.022 1.00 0.00 H new ATOM 119 N THR A 11 13.221 2.216 -4.906 1.00 0.00 N ATOM 120 CA THR A 11 11.826 2.609 -4.751 1.00 0.00 C ATOM 121 C THR A 11 11.265 2.135 -3.416 1.00 0.00 C ATOM 122 O THR A 11 10.981 2.941 -2.531 1.00 0.00 O ATOM 123 CB THR A 11 10.954 2.046 -5.890 1.00 0.00 C ATOM 124 OG1 THR A 11 11.669 2.106 -7.130 1.00 0.00 O ATOM 125 CG2 THR A 11 9.653 2.825 -6.011 1.00 0.00 C ATOM 0 H THR A 11 13.887 2.984 -4.825 1.00 0.00 H new ATOM 0 HA THR A 11 11.799 3.698 -4.786 1.00 0.00 H new ATOM 0 HB THR A 11 10.717 1.008 -5.657 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.109 1.745 -7.848 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.054 2.409 -6.821 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.098 2.753 -5.076 1.00 0.00 H new ATOM 0 HG23 THR A 11 9.874 3.871 -6.223 1.00 0.00 H new ATOM 133 N GLN A 12 11.110 0.822 -3.277 1.00 0.00 N ATOM 134 CA GLN A 12 10.582 0.241 -2.048 1.00 0.00 C ATOM 135 C GLN A 12 11.714 -0.163 -1.108 1.00 0.00 C ATOM 136 O GLN A 12 11.891 -1.343 -0.805 1.00 0.00 O ATOM 137 CB GLN A 12 9.710 -0.975 -2.367 1.00 0.00 C ATOM 138 CG GLN A 12 8.745 -0.745 -3.519 1.00 0.00 C ATOM 139 CD GLN A 12 7.937 -1.982 -3.858 1.00 0.00 C ATOM 140 OE1 GLN A 12 7.811 -2.355 -5.025 1.00 0.00 O ATOM 141 NE2 GLN A 12 7.384 -2.627 -2.838 1.00 0.00 N ATOM 0 H GLN A 12 11.342 0.141 -4.000 1.00 0.00 H new ATOM 0 HA GLN A 12 9.972 0.996 -1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.354 -1.821 -2.607 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.143 -1.248 -1.477 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.067 0.069 -3.263 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.305 -0.428 -4.399 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.514 -2.283 -1.886 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.829 -3.466 -3.006 1.00 0.00 H new ATOM 150 N ARG A 13 12.476 0.824 -0.650 1.00 0.00 N ATOM 151 CA ARG A 13 13.591 0.571 0.254 1.00 0.00 C ATOM 152 C ARG A 13 13.325 1.178 1.629 1.00 0.00 C ATOM 153 O ARG A 13 12.372 1.936 1.809 1.00 0.00 O ATOM 154 CB ARG A 13 14.886 1.145 -0.325 1.00 0.00 C ATOM 155 CG ARG A 13 14.865 2.656 -0.484 1.00 0.00 C ATOM 156 CD ARG A 13 16.245 3.199 -0.824 1.00 0.00 C ATOM 157 NE ARG A 13 16.295 4.656 -0.738 1.00 0.00 N ATOM 158 CZ ARG A 13 17.424 5.347 -0.625 1.00 0.00 C ATOM 159 NH1 ARG A 13 18.590 4.716 -0.585 1.00 0.00 N ATOM 160 NH2 ARG A 13 17.389 6.671 -0.552 1.00 0.00 N ATOM 0 H ARG A 13 12.342 1.806 -0.890 1.00 0.00 H new ATOM 0 HA ARG A 13 13.697 -0.508 0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.718 0.868 0.323 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.073 0.688 -1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.161 2.931 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.509 3.115 0.438 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.981 2.770 -0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.520 2.885 -1.831 1.00 0.00 H new ATOM 0 HE ARG A 13 15.415 5.171 -0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.621 3.698 -0.641 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.455 5.249 -0.498 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.494 7.160 -0.583 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.257 7.200 -0.465 1.00 0.00 H new ATOM 174 N TRP A 14 14.172 0.838 2.594 1.00 0.00 N ATOM 175 CA TRP A 14 14.027 1.349 3.952 1.00 0.00 C ATOM 176 C TRP A 14 13.923 2.870 3.954 1.00 0.00 C ATOM 177 O TRP A 14 14.822 3.564 3.480 1.00 0.00 O ATOM 178 CB TRP A 14 15.210 0.906 4.814 1.00 0.00 C ATOM 179 CG TRP A 14 15.146 -0.537 5.214 1.00 0.00 C ATOM 180 CD1 TRP A 14 16.110 -1.485 5.020 1.00 0.00 C ATOM 181 CD2 TRP A 14 14.060 -1.196 5.875 1.00 0.00 C ATOM 182 NE1 TRP A 14 15.689 -2.694 5.520 1.00 0.00 N ATOM 183 CE2 TRP A 14 14.435 -2.543 6.050 1.00 0.00 C ATOM 184 CE3 TRP A 14 12.809 -0.780 6.336 1.00 0.00 C ATOM 185 CZ2 TRP A 14 13.602 -3.473 6.666 1.00 0.00 C ATOM 186 CZ3 TRP A 14 11.983 -1.704 6.948 1.00 0.00 C ATOM 187 CH2 TRP A 14 12.382 -3.037 7.109 1.00 0.00 C ATOM 0 H TRP A 14 14.966 0.211 2.461 1.00 0.00 H new ATOM 0 HA TRP A 14 13.107 0.940 4.371 1.00 0.00 H new ATOM 0 HB2 TRP A 14 16.136 1.083 4.266 1.00 0.00 H new ATOM 0 HB3 TRP A 14 15.247 1.523 5.712 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.063 -1.310 4.544 1.00 0.00 H new ATOM 0 HE1 TRP A 14 16.223 -3.563 5.500 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.493 0.246 6.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 13.907 -4.502 6.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 11.014 -1.393 7.308 1.00 0.00 H new ATOM 0 HH2 TRP A 14 11.714 -3.735 7.592 1.00 0.00 H new ATOM 198 N ALA A 15 12.820 3.383 4.490 1.00 0.00 N ATOM 199 CA ALA A 15 12.600 4.822 4.555 1.00 0.00 C ATOM 200 C ALA A 15 12.751 5.337 5.983 1.00 0.00 C ATOM 201 O ALA A 15 12.834 4.554 6.928 1.00 0.00 O ATOM 202 CB ALA A 15 11.223 5.170 4.009 1.00 0.00 C ATOM 0 H ALA A 15 12.065 2.823 4.885 1.00 0.00 H new ATOM 0 HA ALA A 15 13.357 5.309 3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.072 6.248 4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 15 11.151 4.845 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.459 4.666 4.601 1.00 0.00 H new ATOM 208 N GLU A 16 12.786 6.657 6.130 1.00 0.00 N ATOM 209 CA GLU A 16 12.929 7.275 7.443 1.00 0.00 C ATOM 210 C GLU A 16 11.621 7.198 8.226 1.00 0.00 C ATOM 211 O GLU A 16 10.543 7.004 7.664 1.00 0.00 O ATOM 212 CB GLU A 16 13.365 8.735 7.300 1.00 0.00 C ATOM 213 CG GLU A 16 14.872 8.925 7.326 1.00 0.00 C ATOM 214 CD GLU A 16 15.544 8.433 6.058 1.00 0.00 C ATOM 215 OE1 GLU A 16 14.883 8.433 4.999 1.00 0.00 O ATOM 216 OE2 GLU A 16 16.730 8.049 6.126 1.00 0.00 O ATOM 0 H GLU A 16 12.717 7.319 5.357 1.00 0.00 H new ATOM 0 HA GLU A 16 13.694 6.727 7.992 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.973 9.132 6.364 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.920 9.319 8.105 1.00 0.00 H new ATOM 0 HG2 GLU A 16 15.099 9.982 7.466 1.00 0.00 H new ATOM 0 HG3 GLU A 16 15.287 8.393 8.182 1.00 0.00 H new ATOM 223 N PRO A 17 11.717 7.354 9.554 1.00 0.00 N ATOM 224 CA PRO A 17 10.552 7.307 10.443 1.00 0.00 C ATOM 225 C PRO A 17 9.640 8.516 10.269 1.00 0.00 C ATOM 226 O PRO A 17 8.542 8.563 10.822 1.00 0.00 O ATOM 227 CB PRO A 17 11.174 7.303 11.842 1.00 0.00 C ATOM 228 CG PRO A 17 12.499 7.962 11.670 1.00 0.00 C ATOM 229 CD PRO A 17 12.970 7.590 10.291 1.00 0.00 C ATOM 0 HA PRO A 17 9.919 6.443 10.240 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.551 7.846 12.553 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.283 6.288 12.224 1.00 0.00 H new ATOM 0 HG2 PRO A 17 12.414 9.044 11.775 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.205 7.623 12.428 1.00 0.00 H new ATOM 0 HD2 PRO A 17 13.558 8.388 9.838 1.00 0.00 H new ATOM 0 HD3 PRO A 17 13.600 6.701 10.308 1.00 0.00 H new ATOM 237 N GLY A 18 10.102 9.494 9.495 1.00 0.00 N ATOM 238 CA GLY A 18 9.314 10.690 9.261 1.00 0.00 C ATOM 239 C GLY A 18 8.649 10.689 7.900 1.00 0.00 C ATOM 240 O GLY A 18 7.691 11.426 7.670 1.00 0.00 O ATOM 0 H GLY A 18 11.008 9.479 9.026 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.551 10.776 10.035 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.956 11.567 9.348 1.00 0.00 H new ATOM 244 N GLU A 19 9.158 9.860 6.994 1.00 0.00 N ATOM 245 CA GLU A 19 8.607 9.768 5.647 1.00 0.00 C ATOM 246 C GLU A 19 7.502 8.718 5.581 1.00 0.00 C ATOM 247 O GLU A 19 7.403 7.830 6.429 1.00 0.00 O ATOM 248 CB GLU A 19 9.710 9.428 4.643 1.00 0.00 C ATOM 249 CG GLU A 19 10.423 10.649 4.085 1.00 0.00 C ATOM 250 CD GLU A 19 9.469 11.643 3.452 1.00 0.00 C ATOM 251 OE1 GLU A 19 8.967 12.529 4.175 1.00 0.00 O ATOM 252 OE2 GLU A 19 9.225 11.535 2.232 1.00 0.00 O ATOM 0 H GLU A 19 9.951 9.243 7.168 1.00 0.00 H new ATOM 0 HA GLU A 19 8.179 10.737 5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.441 8.780 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.277 8.862 3.818 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.975 11.140 4.886 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.155 10.330 3.343 1.00 0.00 H new ATOM 259 N PRO A 20 6.651 8.819 4.550 1.00 0.00 N ATOM 260 CA PRO A 20 5.538 7.887 4.348 1.00 0.00 C ATOM 261 C PRO A 20 6.013 6.495 3.945 1.00 0.00 C ATOM 262 O PRO A 20 7.031 6.349 3.268 1.00 0.00 O ATOM 263 CB PRO A 20 4.739 8.529 3.210 1.00 0.00 C ATOM 264 CG PRO A 20 5.732 9.357 2.470 1.00 0.00 C ATOM 265 CD PRO A 20 6.709 9.851 3.501 1.00 0.00 C ATOM 0 HA PRO A 20 4.961 7.738 5.261 1.00 0.00 H new ATOM 0 HB2 PRO A 20 4.294 7.773 2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 20 3.923 9.140 3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.237 8.769 1.704 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.245 10.190 1.963 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.713 9.948 3.088 1.00 0.00 H new ATOM 0 HD3 PRO A 20 6.426 10.831 3.886 1.00 0.00 H new ATOM 273 N ILE A 21 5.271 5.476 4.365 1.00 0.00 N ATOM 274 CA ILE A 21 5.616 4.097 4.046 1.00 0.00 C ATOM 275 C ILE A 21 4.390 3.315 3.588 1.00 0.00 C ATOM 276 O ILE A 21 3.283 3.528 4.083 1.00 0.00 O ATOM 277 CB ILE A 21 6.246 3.380 5.256 1.00 0.00 C ATOM 278 CG1 ILE A 21 7.518 4.105 5.700 1.00 0.00 C ATOM 279 CG2 ILE A 21 6.549 1.929 4.913 1.00 0.00 C ATOM 280 CD1 ILE A 21 7.843 3.912 7.165 1.00 0.00 C ATOM 0 H ILE A 21 4.426 5.580 4.927 1.00 0.00 H new ATOM 0 HA ILE A 21 6.344 4.133 3.236 1.00 0.00 H new ATOM 0 HB ILE A 21 5.534 3.397 6.081 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.357 3.751 5.100 1.00 0.00 H new ATOM 0 HG13 ILE A 21 7.409 5.170 5.498 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.994 1.436 5.778 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.625 1.419 4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.246 1.891 4.076 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.757 4.454 7.409 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.022 4.292 7.773 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.985 2.851 7.370 1.00 0.00 H new ATOM 292 N CYS A 22 4.595 2.406 2.640 1.00 0.00 N ATOM 293 CA CYS A 22 3.508 1.590 2.114 1.00 0.00 C ATOM 294 C CYS A 22 2.718 0.942 3.248 1.00 0.00 C ATOM 295 O CYS A 22 3.291 0.483 4.236 1.00 0.00 O ATOM 296 CB CYS A 22 4.058 0.511 1.179 1.00 0.00 C ATOM 297 SG CYS A 22 2.946 0.085 -0.199 1.00 0.00 S ATOM 0 H CYS A 22 5.505 2.216 2.220 1.00 0.00 H new ATOM 0 HA CYS A 22 2.838 2.240 1.552 1.00 0.00 H new ATOM 0 HB2 CYS A 22 5.011 0.849 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.261 -0.389 1.760 1.00 0.00 H new ATOM 302 N VAL A 23 1.397 0.907 3.097 1.00 0.00 N ATOM 303 CA VAL A 23 0.528 0.314 4.106 1.00 0.00 C ATOM 304 C VAL A 23 0.249 -1.152 3.798 1.00 0.00 C ATOM 305 O VAL A 23 -0.439 -1.837 4.555 1.00 0.00 O ATOM 306 CB VAL A 23 -0.810 1.070 4.208 1.00 0.00 C ATOM 307 CG1 VAL A 23 -0.599 2.452 4.807 1.00 0.00 C ATOM 308 CG2 VAL A 23 -1.472 1.167 2.842 1.00 0.00 C ATOM 0 H VAL A 23 0.906 1.282 2.286 1.00 0.00 H new ATOM 0 HA VAL A 23 1.052 0.388 5.059 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.473 0.512 4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.556 2.971 4.871 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.172 2.355 5.805 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.082 3.022 4.175 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.416 1.704 2.933 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.815 1.702 2.156 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.660 0.165 2.457 1.00 0.00 H new ATOM 318 N VAL A 24 0.787 -1.629 2.680 1.00 0.00 N ATOM 319 CA VAL A 24 0.597 -3.016 2.271 1.00 0.00 C ATOM 320 C VAL A 24 1.933 -3.741 2.153 1.00 0.00 C ATOM 321 O VAL A 24 2.012 -4.955 2.346 1.00 0.00 O ATOM 322 CB VAL A 24 -0.145 -3.108 0.925 1.00 0.00 C ATOM 323 CG1 VAL A 24 -1.579 -2.621 1.071 1.00 0.00 C ATOM 324 CG2 VAL A 24 0.590 -2.313 -0.144 1.00 0.00 C ATOM 0 H VAL A 24 1.358 -1.075 2.041 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.006 -3.494 3.043 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.171 -4.153 0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.088 -2.693 0.110 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.100 -3.237 1.804 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.579 -1.583 1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.052 -2.389 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.649 -1.267 0.157 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.597 -2.713 -0.267 1.00 0.00 H new ATOM 334 N CYS A 25 2.982 -2.990 1.834 1.00 0.00 N ATOM 335 CA CYS A 25 4.315 -3.560 1.689 1.00 0.00 C ATOM 336 C CYS A 25 5.117 -3.403 2.978 1.00 0.00 C ATOM 337 O CYS A 25 5.244 -4.343 3.761 1.00 0.00 O ATOM 338 CB CYS A 25 5.056 -2.891 0.530 1.00 0.00 C ATOM 339 SG CYS A 25 4.300 -3.179 -1.102 1.00 0.00 S ATOM 0 H CYS A 25 2.934 -1.984 1.671 1.00 0.00 H new ATOM 0 HA CYS A 25 4.207 -4.624 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.101 -1.817 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.083 -3.255 0.512 1.00 0.00 H new ATOM 344 N GLY A 26 5.655 -2.206 3.192 1.00 0.00 N ATOM 345 CA GLY A 26 6.437 -1.947 4.387 1.00 0.00 C ATOM 346 C GLY A 26 7.829 -1.436 4.069 1.00 0.00 C ATOM 347 O GLY A 26 8.813 -1.900 4.645 1.00 0.00 O ATOM 0 H GLY A 26 5.563 -1.411 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.917 -1.216 5.006 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.514 -2.863 4.973 1.00 0.00 H new ATOM 351 N ARG A 27 7.911 -0.480 3.150 1.00 0.00 N ATOM 352 CA ARG A 27 9.193 0.091 2.755 1.00 0.00 C ATOM 353 C ARG A 27 9.117 1.614 2.707 1.00 0.00 C ATOM 354 O ARG A 27 9.635 2.300 3.589 1.00 0.00 O ATOM 355 CB ARG A 27 9.619 -0.452 1.389 1.00 0.00 C ATOM 356 CG ARG A 27 9.840 -1.956 1.374 1.00 0.00 C ATOM 357 CD ARG A 27 11.050 -2.349 2.207 1.00 0.00 C ATOM 358 NE ARG A 27 10.747 -3.436 3.135 1.00 0.00 N ATOM 359 CZ ARG A 27 11.675 -4.124 3.789 1.00 0.00 C ATOM 360 NH1 ARG A 27 12.959 -3.840 3.619 1.00 0.00 N ATOM 361 NH2 ARG A 27 11.320 -5.099 4.616 1.00 0.00 N ATOM 0 H ARG A 27 7.105 -0.085 2.665 1.00 0.00 H new ATOM 0 HA ARG A 27 9.935 -0.196 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 27 8.857 -0.198 0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 27 10.539 0.045 1.080 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.953 -2.459 1.759 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.978 -2.294 0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.862 -2.653 1.546 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.402 -1.482 2.767 1.00 0.00 H new ATOM 0 HE ARG A 27 9.769 -3.680 3.289 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.236 -3.091 2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.670 -4.370 4.123 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.333 -5.320 4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.034 -5.627 5.118 1.00 0.00 H new ATOM 375 N TYR A 28 8.471 2.137 1.671 1.00 0.00 N ATOM 376 CA TYR A 28 8.330 3.579 1.506 1.00 0.00 C ATOM 377 C TYR A 28 7.127 3.912 0.630 1.00 0.00 C ATOM 378 O TYR A 28 6.775 3.157 -0.275 1.00 0.00 O ATOM 379 CB TYR A 28 9.601 4.170 0.894 1.00 0.00 C ATOM 380 CG TYR A 28 9.459 5.619 0.486 1.00 0.00 C ATOM 381 CD1 TYR A 28 9.420 6.628 1.439 1.00 0.00 C ATOM 382 CD2 TYR A 28 9.364 5.978 -0.853 1.00 0.00 C ATOM 383 CE1 TYR A 28 9.291 7.954 1.072 1.00 0.00 C ATOM 384 CE2 TYR A 28 9.235 7.301 -1.230 1.00 0.00 C ATOM 385 CZ TYR A 28 9.199 8.285 -0.264 1.00 0.00 C ATOM 386 OH TYR A 28 9.069 9.604 -0.636 1.00 0.00 O ATOM 0 H TYR A 28 8.036 1.584 0.932 1.00 0.00 H new ATOM 0 HA TYR A 28 8.171 4.018 2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 28 10.415 4.082 1.613 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.882 3.581 0.021 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.492 6.372 2.486 1.00 0.00 H new ATOM 0 HD2 TYR A 28 9.391 5.210 -1.612 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.262 8.726 1.826 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.163 7.563 -2.275 1.00 0.00 H new ATOM 0 HH TYR A 28 9.018 9.665 -1.613 1.00 0.00 H new ATOM 396 N GLY A 29 6.499 5.052 0.905 1.00 0.00 N ATOM 397 CA GLY A 29 5.343 5.467 0.134 1.00 0.00 C ATOM 398 C GLY A 29 5.663 6.591 -0.831 1.00 0.00 C ATOM 399 O GLY A 29 5.529 7.766 -0.491 1.00 0.00 O ATOM 0 H GLY A 29 6.771 5.695 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.956 4.614 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.554 5.789 0.813 1.00 0.00 H new ATOM 403 N GLU A 30 6.089 6.231 -2.038 1.00 0.00 N ATOM 404 CA GLU A 30 6.431 7.219 -3.053 1.00 0.00 C ATOM 405 C GLU A 30 5.194 7.993 -3.498 1.00 0.00 C ATOM 406 O GLU A 30 5.300 9.072 -4.082 1.00 0.00 O ATOM 407 CB GLU A 30 7.082 6.539 -4.260 1.00 0.00 C ATOM 408 CG GLU A 30 8.239 7.326 -4.851 1.00 0.00 C ATOM 409 CD GLU A 30 7.954 8.813 -4.929 1.00 0.00 C ATOM 410 OE1 GLU A 30 8.208 9.518 -3.929 1.00 0.00 O ATOM 411 OE2 GLU A 30 7.478 9.272 -5.988 1.00 0.00 O ATOM 0 H GLU A 30 6.205 5.262 -2.336 1.00 0.00 H new ATOM 0 HA GLU A 30 7.140 7.922 -2.615 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.439 5.553 -3.962 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.327 6.385 -5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.131 7.162 -4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.457 6.949 -5.850 1.00 0.00 H new ATOM 418 N TYR A 31 4.022 7.434 -3.219 1.00 0.00 N ATOM 419 CA TYR A 31 2.764 8.070 -3.593 1.00 0.00 C ATOM 420 C TYR A 31 1.814 8.140 -2.401 1.00 0.00 C ATOM 421 O TYR A 31 1.838 7.278 -1.522 1.00 0.00 O ATOM 422 CB TYR A 31 2.103 7.305 -4.741 1.00 0.00 C ATOM 423 CG TYR A 31 3.019 7.077 -5.923 1.00 0.00 C ATOM 424 CD1 TYR A 31 3.848 8.089 -6.390 1.00 0.00 C ATOM 425 CD2 TYR A 31 3.054 5.849 -6.572 1.00 0.00 C ATOM 426 CE1 TYR A 31 4.685 7.886 -7.469 1.00 0.00 C ATOM 427 CE2 TYR A 31 3.890 5.636 -7.652 1.00 0.00 C ATOM 428 CZ TYR A 31 4.703 6.658 -8.096 1.00 0.00 C ATOM 429 OH TYR A 31 5.536 6.450 -9.172 1.00 0.00 O ATOM 0 H TYR A 31 3.917 6.542 -2.735 1.00 0.00 H new ATOM 0 HA TYR A 31 2.983 9.086 -3.921 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.754 6.341 -4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.223 7.856 -5.074 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.838 9.052 -5.900 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.417 5.048 -6.227 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.322 8.684 -7.820 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.907 4.675 -8.145 1.00 0.00 H new ATOM 0 HH TYR A 31 5.428 5.532 -9.497 1.00 0.00 H new ATOM 439 N ILE A 32 0.978 9.173 -2.379 1.00 0.00 N ATOM 440 CA ILE A 32 0.019 9.356 -1.297 1.00 0.00 C ATOM 441 C ILE A 32 -1.361 9.711 -1.840 1.00 0.00 C ATOM 442 O ILE A 32 -1.503 10.623 -2.655 1.00 0.00 O ATOM 443 CB ILE A 32 0.473 10.457 -0.322 1.00 0.00 C ATOM 444 CG1 ILE A 32 1.756 10.035 0.397 1.00 0.00 C ATOM 445 CG2 ILE A 32 -0.628 10.762 0.683 1.00 0.00 C ATOM 446 CD1 ILE A 32 3.016 10.552 -0.262 1.00 0.00 C ATOM 0 H ILE A 32 0.946 9.896 -3.098 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.036 8.408 -0.761 1.00 0.00 H new ATOM 0 HB ILE A 32 0.679 11.363 -0.892 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.721 10.393 1.426 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.798 8.947 0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.292 11.542 1.366 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.519 11.101 0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.863 9.861 1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.886 10.214 0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.075 10.173 -1.282 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.996 11.642 -0.280 1.00 0.00 H new ATOM 458 N CYS A 33 -2.376 8.985 -1.383 1.00 0.00 N ATOM 459 CA CYS A 33 -3.746 9.224 -1.822 1.00 0.00 C ATOM 460 C CYS A 33 -4.270 10.547 -1.273 1.00 0.00 C ATOM 461 O CYS A 33 -3.544 11.285 -0.607 1.00 0.00 O ATOM 462 CB CYS A 33 -4.654 8.077 -1.376 1.00 0.00 C ATOM 463 SG CYS A 33 -5.827 7.530 -2.638 1.00 0.00 S ATOM 0 H CYS A 33 -2.276 8.226 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.748 9.277 -2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.034 7.231 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.208 8.390 -0.491 1.00 0.00 H new ATOM 0 HG CYS A 33 -7.021 7.477 -2.127 1.00 0.00 H new ATOM 469 N ASP A 34 -5.534 10.841 -1.559 1.00 0.00 N ATOM 470 CA ASP A 34 -6.155 12.075 -1.094 1.00 0.00 C ATOM 471 C ASP A 34 -7.227 11.784 -0.049 1.00 0.00 C ATOM 472 O ASP A 34 -7.150 12.259 1.084 1.00 0.00 O ATOM 473 CB ASP A 34 -6.766 12.838 -2.271 1.00 0.00 C ATOM 474 CG ASP A 34 -7.163 14.253 -1.900 1.00 0.00 C ATOM 475 OD1 ASP A 34 -6.738 14.727 -0.825 1.00 0.00 O ATOM 476 OD2 ASP A 34 -7.898 14.888 -2.685 1.00 0.00 O ATOM 0 H ASP A 34 -6.148 10.241 -2.110 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.382 12.691 -0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.050 12.868 -3.092 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.643 12.301 -2.633 1.00 0.00 H new ATOM 481 N LYS A 35 -8.228 11.002 -0.438 1.00 0.00 N ATOM 482 CA LYS A 35 -9.317 10.646 0.464 1.00 0.00 C ATOM 483 C LYS A 35 -8.779 10.008 1.741 1.00 0.00 C ATOM 484 O LYS A 35 -9.033 10.493 2.845 1.00 0.00 O ATOM 485 CB LYS A 35 -10.288 9.686 -0.228 1.00 0.00 C ATOM 486 CG LYS A 35 -11.170 10.357 -1.266 1.00 0.00 C ATOM 487 CD LYS A 35 -11.402 9.456 -2.467 1.00 0.00 C ATOM 488 CE LYS A 35 -12.672 9.838 -3.213 1.00 0.00 C ATOM 489 NZ LYS A 35 -13.094 8.777 -4.168 1.00 0.00 N ATOM 0 H LYS A 35 -8.308 10.602 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.848 11.560 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.719 8.890 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.921 9.217 0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.128 10.619 -0.816 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.706 11.288 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.549 9.521 -3.142 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.470 8.419 -2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.473 10.021 -2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.509 10.770 -3.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.963 9.075 -4.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.340 8.619 -4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.274 7.894 -3.649 1.00 0.00 H new ATOM 503 N THR A 36 -8.033 8.919 1.585 1.00 0.00 N ATOM 504 CA THR A 36 -7.459 8.216 2.725 1.00 0.00 C ATOM 505 C THR A 36 -6.134 8.841 3.147 1.00 0.00 C ATOM 506 O THR A 36 -5.725 8.731 4.303 1.00 0.00 O ATOM 507 CB THR A 36 -7.234 6.725 2.410 1.00 0.00 C ATOM 508 OG1 THR A 36 -6.862 6.565 1.036 1.00 0.00 O ATOM 509 CG2 THR A 36 -8.488 5.915 2.699 1.00 0.00 C ATOM 0 H THR A 36 -7.812 8.505 0.679 1.00 0.00 H new ATOM 0 HA THR A 36 -8.174 8.303 3.543 1.00 0.00 H new ATOM 0 HB THR A 36 -6.430 6.359 3.049 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.418 5.700 0.916 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.304 4.866 2.469 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.751 6.015 3.752 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.309 6.283 2.084 1.00 0.00 H new ATOM 517 N ASP A 37 -5.468 9.496 2.202 1.00 0.00 N ATOM 518 CA ASP A 37 -4.189 10.140 2.477 1.00 0.00 C ATOM 519 C ASP A 37 -3.137 9.111 2.881 1.00 0.00 C ATOM 520 O ASP A 37 -2.099 9.459 3.441 1.00 0.00 O ATOM 521 CB ASP A 37 -4.347 11.187 3.581 1.00 0.00 C ATOM 522 CG ASP A 37 -5.583 12.045 3.392 1.00 0.00 C ATOM 523 OD1 ASP A 37 -6.685 11.585 3.756 1.00 0.00 O ATOM 524 OD2 ASP A 37 -5.447 13.176 2.882 1.00 0.00 O ATOM 0 H ASP A 37 -5.792 9.595 1.240 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.856 10.634 1.564 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.400 10.686 4.548 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.464 11.826 3.601 1.00 0.00 H new ATOM 529 N GLU A 38 -3.416 7.844 2.593 1.00 0.00 N ATOM 530 CA GLU A 38 -2.495 6.764 2.929 1.00 0.00 C ATOM 531 C GLU A 38 -1.178 6.918 2.172 1.00 0.00 C ATOM 532 O GLU A 38 -0.925 7.949 1.548 1.00 0.00 O ATOM 533 CB GLU A 38 -3.125 5.407 2.608 1.00 0.00 C ATOM 534 CG GLU A 38 -3.156 4.455 3.792 1.00 0.00 C ATOM 535 CD GLU A 38 -4.173 4.861 4.840 1.00 0.00 C ATOM 536 OE1 GLU A 38 -4.850 5.892 4.641 1.00 0.00 O ATOM 537 OE2 GLU A 38 -4.294 4.148 5.858 1.00 0.00 O ATOM 0 H GLU A 38 -4.272 7.540 2.128 1.00 0.00 H new ATOM 0 HA GLU A 38 -2.289 6.816 3.998 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.143 5.564 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -2.570 4.942 1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.385 3.449 3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.167 4.415 4.247 1.00 0.00 H new ATOM 544 N ASP A 39 -0.344 5.886 2.234 1.00 0.00 N ATOM 545 CA ASP A 39 0.947 5.905 1.555 1.00 0.00 C ATOM 546 C ASP A 39 1.197 4.588 0.827 1.00 0.00 C ATOM 547 O ASP A 39 0.952 3.511 1.369 1.00 0.00 O ATOM 548 CB ASP A 39 2.071 6.170 2.558 1.00 0.00 C ATOM 549 CG ASP A 39 1.846 7.437 3.359 1.00 0.00 C ATOM 550 OD1 ASP A 39 1.323 8.415 2.787 1.00 0.00 O ATOM 551 OD2 ASP A 39 2.193 7.450 4.559 1.00 0.00 O ATOM 0 H ASP A 39 -0.538 5.026 2.747 1.00 0.00 H new ATOM 0 HA ASP A 39 0.931 6.709 0.819 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.153 5.323 3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.019 6.244 2.025 1.00 0.00 H new ATOM 556 N VAL A 40 1.687 4.683 -0.405 1.00 0.00 N ATOM 557 CA VAL A 40 1.970 3.499 -1.208 1.00 0.00 C ATOM 558 C VAL A 40 3.212 3.703 -2.068 1.00 0.00 C ATOM 559 O VAL A 40 3.647 4.833 -2.292 1.00 0.00 O ATOM 560 CB VAL A 40 0.782 3.141 -2.119 1.00 0.00 C ATOM 561 CG1 VAL A 40 -0.331 2.487 -1.314 1.00 0.00 C ATOM 562 CG2 VAL A 40 0.271 4.379 -2.840 1.00 0.00 C ATOM 0 H VAL A 40 1.896 5.567 -0.869 1.00 0.00 H new ATOM 0 HA VAL A 40 2.144 2.679 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 40 1.124 2.427 -2.868 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.162 2.241 -1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.044 1.576 -0.848 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.674 3.175 -0.541 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.569 4.107 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.055 5.118 -2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.070 4.801 -3.450 1.00 0.00 H new ATOM 572 N CYS A 41 3.780 2.602 -2.548 1.00 0.00 N ATOM 573 CA CYS A 41 4.973 2.658 -3.384 1.00 0.00 C ATOM 574 C CYS A 41 4.604 2.591 -4.864 1.00 0.00 C ATOM 575 O CYS A 41 5.208 3.268 -5.696 1.00 0.00 O ATOM 576 CB CYS A 41 5.923 1.512 -3.032 1.00 0.00 C ATOM 577 SG CYS A 41 5.222 -0.146 -3.306 1.00 0.00 S ATOM 0 H CYS A 41 3.433 1.659 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 41 5.474 3.607 -3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.832 1.613 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.213 1.604 -1.985 1.00 0.00 H new ATOM 582 N SER A 42 3.609 1.769 -5.183 1.00 0.00 N ATOM 583 CA SER A 42 3.161 1.610 -6.561 1.00 0.00 C ATOM 584 C SER A 42 1.681 1.953 -6.695 1.00 0.00 C ATOM 585 O SER A 42 1.036 2.360 -5.727 1.00 0.00 O ATOM 586 CB SER A 42 3.410 0.178 -7.038 1.00 0.00 C ATOM 587 OG SER A 42 4.773 -0.019 -7.373 1.00 0.00 O ATOM 0 H SER A 42 3.098 1.203 -4.505 1.00 0.00 H new ATOM 0 HA SER A 42 3.732 2.298 -7.184 1.00 0.00 H new ATOM 0 HB2 SER A 42 3.119 -0.524 -6.257 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.785 -0.033 -7.906 1.00 0.00 H new ATOM 0 HG SER A 42 4.906 -0.942 -7.673 1.00 0.00 H new ATOM 593 N LEU A 43 1.148 1.786 -7.900 1.00 0.00 N ATOM 594 CA LEU A 43 -0.257 2.077 -8.162 1.00 0.00 C ATOM 595 C LEU A 43 -1.147 0.925 -7.705 1.00 0.00 C ATOM 596 O LEU A 43 -2.283 1.136 -7.284 1.00 0.00 O ATOM 597 CB LEU A 43 -0.474 2.344 -9.653 1.00 0.00 C ATOM 598 CG LEU A 43 -0.338 3.799 -10.101 1.00 0.00 C ATOM 599 CD1 LEU A 43 -0.562 3.919 -11.601 1.00 0.00 C ATOM 600 CD2 LEU A 43 -1.314 4.685 -9.341 1.00 0.00 C ATOM 0 H LEU A 43 1.667 1.451 -8.711 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.529 2.968 -7.596 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.239 1.743 -10.217 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.470 1.993 -9.923 1.00 0.00 H new ATOM 0 HG LEU A 43 0.675 4.135 -9.878 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.461 4.962 -11.902 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.177 3.316 -12.129 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.563 3.565 -11.849 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.203 5.717 -9.673 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.334 4.350 -9.532 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.106 4.623 -8.273 1.00 0.00 H new ATOM 612 N GLU A 44 -0.620 -0.292 -7.791 1.00 0.00 N ATOM 613 CA GLU A 44 -1.367 -1.477 -7.384 1.00 0.00 C ATOM 614 C GLU A 44 -1.654 -1.452 -5.886 1.00 0.00 C ATOM 615 O GLU A 44 -2.720 -1.875 -5.439 1.00 0.00 O ATOM 616 CB GLU A 44 -0.590 -2.745 -7.745 1.00 0.00 C ATOM 617 CG GLU A 44 -1.282 -4.026 -7.311 1.00 0.00 C ATOM 618 CD GLU A 44 -0.649 -5.265 -7.917 1.00 0.00 C ATOM 619 OE1 GLU A 44 0.446 -5.655 -7.462 1.00 0.00 O ATOM 620 OE2 GLU A 44 -1.251 -5.843 -8.846 1.00 0.00 O ATOM 0 H GLU A 44 0.320 -0.484 -8.138 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.317 -1.477 -7.918 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.436 -2.772 -8.824 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.397 -2.700 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.251 -4.101 -6.224 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.333 -3.982 -7.598 1.00 0.00 H new ATOM 627 N CYS A 45 -0.693 -0.954 -5.114 1.00 0.00 N ATOM 628 CA CYS A 45 -0.840 -0.874 -3.665 1.00 0.00 C ATOM 629 C CYS A 45 -1.951 0.101 -3.284 1.00 0.00 C ATOM 630 O CYS A 45 -2.686 -0.124 -2.323 1.00 0.00 O ATOM 631 CB CYS A 45 0.478 -0.439 -3.022 1.00 0.00 C ATOM 632 SG CYS A 45 1.861 -1.589 -3.310 1.00 0.00 S ATOM 0 H CYS A 45 0.196 -0.600 -5.468 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.108 -1.864 -3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.751 0.544 -3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.327 -0.330 -1.948 1.00 0.00 H new ATOM 637 N LYS A 46 -2.066 1.184 -4.045 1.00 0.00 N ATOM 638 CA LYS A 46 -3.087 2.193 -3.790 1.00 0.00 C ATOM 639 C LYS A 46 -4.470 1.557 -3.697 1.00 0.00 C ATOM 640 O LYS A 46 -5.103 1.576 -2.641 1.00 0.00 O ATOM 641 CB LYS A 46 -3.075 3.251 -4.895 1.00 0.00 C ATOM 642 CG LYS A 46 -4.264 4.195 -4.847 1.00 0.00 C ATOM 643 CD LYS A 46 -3.923 5.553 -5.438 1.00 0.00 C ATOM 644 CE LYS A 46 -4.955 5.989 -6.466 1.00 0.00 C ATOM 645 NZ LYS A 46 -4.365 6.886 -7.498 1.00 0.00 N ATOM 0 H LYS A 46 -1.464 1.385 -4.844 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.860 2.669 -2.836 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.157 3.833 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.057 2.752 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.099 3.758 -5.395 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.590 4.318 -3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.867 6.294 -4.641 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.939 5.511 -5.904 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.380 5.109 -6.949 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.774 6.503 -5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.100 7.161 -8.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.982 7.737 -7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.600 6.387 -7.996 1.00 0.00 H new ATOM 659 N ALA A 47 -4.933 0.992 -4.807 1.00 0.00 N ATOM 660 CA ALA A 47 -6.239 0.347 -4.849 1.00 0.00 C ATOM 661 C ALA A 47 -6.299 -0.836 -3.888 1.00 0.00 C ATOM 662 O ALA A 47 -7.355 -1.151 -3.339 1.00 0.00 O ATOM 663 CB ALA A 47 -6.559 -0.106 -6.266 1.00 0.00 C ATOM 0 H ALA A 47 -4.422 0.968 -5.690 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.986 1.076 -4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.537 -0.586 -6.282 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.567 0.758 -6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.802 -0.815 -6.601 1.00 0.00 H new ATOM 669 N LYS A 48 -5.158 -1.488 -3.689 1.00 0.00 N ATOM 670 CA LYS A 48 -5.079 -2.636 -2.793 1.00 0.00 C ATOM 671 C LYS A 48 -5.507 -2.254 -1.380 1.00 0.00 C ATOM 672 O LYS A 48 -6.024 -3.084 -0.632 1.00 0.00 O ATOM 673 CB LYS A 48 -3.655 -3.195 -2.773 1.00 0.00 C ATOM 674 CG LYS A 48 -3.514 -4.527 -3.490 1.00 0.00 C ATOM 675 CD LYS A 48 -2.270 -5.274 -3.039 1.00 0.00 C ATOM 676 CE LYS A 48 -2.604 -6.342 -2.008 1.00 0.00 C ATOM 677 NZ LYS A 48 -2.400 -7.715 -2.546 1.00 0.00 N ATOM 0 H LYS A 48 -4.275 -1.241 -4.136 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.759 -3.403 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.983 -2.471 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.335 -3.313 -1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.396 -5.139 -3.300 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.469 -4.359 -4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.790 -5.737 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.555 -4.569 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.981 -6.202 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.640 -6.227 -1.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.638 -8.414 -1.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.013 -7.858 -3.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.406 -7.833 -2.827 1.00 0.00 H new ATOM 691 N HIS A 49 -5.288 -0.993 -1.021 1.00 0.00 N ATOM 692 CA HIS A 49 -5.654 -0.500 0.303 1.00 0.00 C ATOM 693 C HIS A 49 -7.048 0.118 0.287 1.00 0.00 C ATOM 694 O HIS A 49 -7.863 -0.138 1.174 1.00 0.00 O ATOM 695 CB HIS A 49 -4.632 0.529 0.787 1.00 0.00 C ATOM 696 CG HIS A 49 -5.055 1.255 2.027 1.00 0.00 C ATOM 697 ND1 HIS A 49 -5.025 0.684 3.281 1.00 0.00 N ATOM 698 CD2 HIS A 49 -5.519 2.515 2.199 1.00 0.00 C ATOM 699 CE1 HIS A 49 -5.454 1.561 4.172 1.00 0.00 C ATOM 700 NE2 HIS A 49 -5.759 2.680 3.541 1.00 0.00 N ATOM 0 H HIS A 49 -4.859 -0.294 -1.628 1.00 0.00 H new ATOM 0 HA HIS A 49 -5.660 -1.346 0.990 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -3.684 0.026 0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -4.455 1.255 -0.007 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -4.720 -0.267 3.489 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -5.672 3.253 1.425 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -5.540 1.391 5.235 1.00 0.00 H new ATOM 708 N LEU A 50 -7.316 0.934 -0.727 1.00 0.00 N ATOM 709 CA LEU A 50 -8.612 1.591 -0.858 1.00 0.00 C ATOM 710 C LEU A 50 -9.747 0.575 -0.784 1.00 0.00 C ATOM 711 O LEU A 50 -10.704 0.751 -0.029 1.00 0.00 O ATOM 712 CB LEU A 50 -8.685 2.359 -2.179 1.00 0.00 C ATOM 713 CG LEU A 50 -7.734 3.547 -2.318 1.00 0.00 C ATOM 714 CD1 LEU A 50 -8.002 4.298 -3.614 1.00 0.00 C ATOM 715 CD2 LEU A 50 -7.866 4.479 -1.123 1.00 0.00 C ATOM 0 H LEU A 50 -6.653 1.156 -1.470 1.00 0.00 H new ATOM 0 HA LEU A 50 -8.722 2.292 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.485 1.662 -2.993 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.705 2.719 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 50 -6.713 3.168 -2.347 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -7.315 5.140 -3.695 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -7.855 3.627 -4.460 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.028 4.665 -3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -7.181 5.319 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -8.889 4.850 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -7.622 3.936 -0.210 1.00 0.00 H new ATOM 727 N LEU A 51 -9.634 -0.490 -1.571 1.00 0.00 N ATOM 728 CA LEU A 51 -10.649 -1.537 -1.593 1.00 0.00 C ATOM 729 C LEU A 51 -10.589 -2.381 -0.324 1.00 0.00 C ATOM 730 O LEU A 51 -11.510 -3.142 -0.029 1.00 0.00 O ATOM 731 CB LEU A 51 -10.464 -2.429 -2.821 1.00 0.00 C ATOM 732 CG LEU A 51 -9.852 -3.807 -2.564 1.00 0.00 C ATOM 733 CD1 LEU A 51 -9.906 -4.658 -3.823 1.00 0.00 C ATOM 734 CD2 LEU A 51 -8.419 -3.670 -2.071 1.00 0.00 C ATOM 0 H LEU A 51 -8.849 -0.651 -2.202 1.00 0.00 H new ATOM 0 HA LEU A 51 -11.627 -1.059 -1.643 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.436 -2.568 -3.294 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -9.834 -1.901 -3.537 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.436 -4.304 -1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.466 -5.635 -3.621 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -10.943 -4.784 -4.133 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.347 -4.166 -4.619 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.999 -4.660 -1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.823 -3.153 -2.823 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.407 -3.099 -1.143 1.00 0.00 H new ATOM 746 N GLN A 52 -9.500 -2.238 0.425 1.00 0.00 N ATOM 747 CA GLN A 52 -9.321 -2.987 1.663 1.00 0.00 C ATOM 748 C GLN A 52 -9.759 -2.159 2.867 1.00 0.00 C ATOM 749 O GLN A 52 -9.807 -2.658 3.992 1.00 0.00 O ATOM 750 CB GLN A 52 -7.859 -3.408 1.823 1.00 0.00 C ATOM 751 CG GLN A 52 -7.570 -4.809 1.309 1.00 0.00 C ATOM 752 CD GLN A 52 -7.399 -5.817 2.428 1.00 0.00 C ATOM 753 OE1 GLN A 52 -6.602 -6.750 2.323 1.00 0.00 O ATOM 754 NE2 GLN A 52 -8.148 -5.635 3.509 1.00 0.00 N ATOM 0 H GLN A 52 -8.729 -1.611 0.196 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.945 -3.880 1.612 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.225 -2.697 1.293 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.587 -3.353 2.877 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.384 -5.128 0.659 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -6.665 -4.790 0.701 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.796 -4.848 3.554 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -8.076 -6.282 4.294 1.00 0.00 H new ATOM 763 N VAL A 53 -10.076 -0.892 2.624 1.00 0.00 N ATOM 764 CA VAL A 53 -10.510 0.005 3.689 1.00 0.00 C ATOM 765 C VAL A 53 -12.010 -0.117 3.933 1.00 0.00 C ATOM 766 O VAL A 53 -12.497 0.158 5.030 1.00 0.00 O ATOM 767 CB VAL A 53 -10.173 1.472 3.360 1.00 0.00 C ATOM 768 CG1 VAL A 53 -10.781 2.405 4.395 1.00 0.00 C ATOM 769 CG2 VAL A 53 -8.667 1.665 3.275 1.00 0.00 C ATOM 0 H VAL A 53 -10.041 -0.463 1.699 1.00 0.00 H new ATOM 0 HA VAL A 53 -9.972 -0.291 4.590 1.00 0.00 H new ATOM 0 HB VAL A 53 -10.603 1.717 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -10.532 3.437 4.146 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -11.864 2.284 4.402 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -10.383 2.164 5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -8.446 2.707 3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.212 1.403 4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -8.262 1.024 2.492 1.00 0.00 H new ATOM 779 N LYS A 54 -12.740 -0.532 2.903 1.00 0.00 N ATOM 780 CA LYS A 54 -14.185 -0.694 3.004 1.00 0.00 C ATOM 781 C LYS A 54 -14.540 -1.854 3.928 1.00 0.00 C ATOM 782 O LYS A 54 -15.643 -1.912 4.471 1.00 0.00 O ATOM 783 CB LYS A 54 -14.791 -0.928 1.618 1.00 0.00 C ATOM 784 CG LYS A 54 -14.623 0.249 0.673 1.00 0.00 C ATOM 785 CD LYS A 54 -13.765 -0.117 -0.526 1.00 0.00 C ATOM 786 CE LYS A 54 -13.767 0.988 -1.571 1.00 0.00 C ATOM 787 NZ LYS A 54 -13.216 0.522 -2.873 1.00 0.00 N ATOM 0 H LYS A 54 -12.353 -0.762 1.988 1.00 0.00 H new ATOM 0 HA LYS A 54 -14.599 0.222 3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -14.329 -1.809 1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -15.853 -1.146 1.728 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -15.602 0.586 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -14.167 1.083 1.207 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -12.743 -0.308 -0.199 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -14.135 -1.041 -0.971 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -14.785 1.349 -1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -13.179 1.831 -1.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.627 1.085 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.182 0.636 -2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.453 -0.481 -3.011 1.00 0.00 H new ATOM 801 N GLU A 55 -13.597 -2.775 4.103 1.00 0.00 N ATOM 802 CA GLU A 55 -13.812 -3.933 4.963 1.00 0.00 C ATOM 803 C GLU A 55 -14.267 -3.500 6.354 1.00 0.00 C ATOM 804 O GLU A 55 -14.976 -4.233 7.044 1.00 0.00 O ATOM 805 CB GLU A 55 -12.530 -4.762 5.069 1.00 0.00 C ATOM 806 CG GLU A 55 -11.465 -4.127 5.947 1.00 0.00 C ATOM 807 CD GLU A 55 -10.123 -4.824 5.834 1.00 0.00 C ATOM 808 OE1 GLU A 55 -10.109 -6.036 5.535 1.00 0.00 O ATOM 809 OE2 GLU A 55 -9.088 -4.158 6.044 1.00 0.00 O ATOM 0 H GLU A 55 -12.678 -2.742 3.661 1.00 0.00 H new ATOM 0 HA GLU A 55 -14.596 -4.545 4.517 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -12.776 -5.747 5.466 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -12.122 -4.914 4.070 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -11.350 -3.079 5.671 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -11.795 -4.149 6.986 1.00 0.00 H new ATOM 816 N LYS A 56 -13.853 -2.305 6.761 1.00 0.00 N ATOM 817 CA LYS A 56 -14.218 -1.772 8.068 1.00 0.00 C ATOM 818 C LYS A 56 -15.723 -1.549 8.164 1.00 0.00 C ATOM 819 O LYS A 56 -16.312 -1.679 9.237 1.00 0.00 O ATOM 820 CB LYS A 56 -13.478 -0.458 8.331 1.00 0.00 C ATOM 821 CG LYS A 56 -13.964 0.695 7.470 1.00 0.00 C ATOM 822 CD LYS A 56 -14.934 1.587 8.229 1.00 0.00 C ATOM 823 CE LYS A 56 -14.217 2.757 8.885 1.00 0.00 C ATOM 824 NZ LYS A 56 -14.174 3.951 7.996 1.00 0.00 N ATOM 0 H LYS A 56 -13.264 -1.687 6.204 1.00 0.00 H new ATOM 0 HA LYS A 56 -13.928 -2.502 8.824 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -13.592 -0.190 9.381 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.413 -0.609 8.155 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.111 1.285 7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -14.451 0.303 6.577 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -15.696 1.962 7.546 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -15.449 1.001 8.990 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -14.721 3.016 9.816 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -13.201 2.461 9.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -13.677 4.726 8.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -13.671 3.712 7.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -15.144 4.250 7.769 1.00 0.00 H new ATOM 838 N GLU A 57 -16.340 -1.213 7.036 1.00 0.00 N ATOM 839 CA GLU A 57 -17.778 -0.972 6.994 1.00 0.00 C ATOM 840 C GLU A 57 -18.553 -2.260 7.260 1.00 0.00 C ATOM 841 O GLU A 57 -19.641 -2.234 7.833 1.00 0.00 O ATOM 842 CB GLU A 57 -18.182 -0.391 5.638 1.00 0.00 C ATOM 843 CG GLU A 57 -19.507 0.351 5.663 1.00 0.00 C ATOM 844 CD GLU A 57 -20.368 0.050 4.452 1.00 0.00 C ATOM 845 OE1 GLU A 57 -20.018 0.514 3.346 1.00 0.00 O ATOM 846 OE2 GLU A 57 -21.391 -0.649 4.609 1.00 0.00 O ATOM 0 H GLU A 57 -15.867 -1.101 6.139 1.00 0.00 H new ATOM 0 HA GLU A 57 -18.023 -0.253 7.776 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -17.401 0.289 5.297 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -18.242 -1.199 4.909 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -20.052 0.082 6.568 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -19.318 1.423 5.712 1.00 0.00 H new ATOM 853 N GLU A 58 -17.983 -3.384 6.837 1.00 0.00 N ATOM 854 CA GLU A 58 -18.621 -4.682 7.028 1.00 0.00 C ATOM 855 C GLU A 58 -18.818 -4.978 8.512 1.00 0.00 C ATOM 856 O GLU A 58 -18.377 -4.217 9.373 1.00 0.00 O ATOM 857 CB GLU A 58 -17.783 -5.787 6.382 1.00 0.00 C ATOM 858 CG GLU A 58 -17.870 -5.810 4.865 1.00 0.00 C ATOM 859 CD GLU A 58 -19.072 -6.585 4.362 1.00 0.00 C ATOM 860 OE1 GLU A 58 -19.798 -7.164 5.197 1.00 0.00 O ATOM 861 OE2 GLU A 58 -19.288 -6.612 3.132 1.00 0.00 O ATOM 0 H GLU A 58 -17.082 -3.422 6.360 1.00 0.00 H new ATOM 0 HA GLU A 58 -19.599 -4.652 6.549 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -16.741 -5.660 6.676 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -18.108 -6.752 6.771 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -17.920 -4.787 4.492 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -16.961 -6.253 4.459 1.00 0.00 H new ATOM 868 N LYS A 59 -19.484 -6.090 8.803 1.00 0.00 N ATOM 869 CA LYS A 59 -19.740 -6.490 10.182 1.00 0.00 C ATOM 870 C LYS A 59 -18.979 -7.765 10.529 1.00 0.00 C ATOM 871 O LYS A 59 -19.498 -8.871 10.376 1.00 0.00 O ATOM 872 CB LYS A 59 -21.240 -6.703 10.402 1.00 0.00 C ATOM 873 CG LYS A 59 -21.910 -7.503 9.299 1.00 0.00 C ATOM 874 CD LYS A 59 -23.215 -8.121 9.771 1.00 0.00 C ATOM 875 CE LYS A 59 -23.111 -9.635 9.870 1.00 0.00 C ATOM 876 NZ LYS A 59 -22.805 -10.257 8.552 1.00 0.00 N ATOM 0 H LYS A 59 -19.857 -6.731 8.102 1.00 0.00 H new ATOM 0 HA LYS A 59 -19.392 -5.691 10.837 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -21.390 -7.215 11.353 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -21.728 -5.732 10.482 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -22.102 -6.855 8.444 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -21.236 -8.289 8.958 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -23.483 -7.709 10.744 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -24.016 -7.855 9.081 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -22.333 -9.900 10.586 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -24.048 -10.039 10.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -23.221 -11.209 8.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -23.206 -9.673 7.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -21.774 -10.324 8.431 1.00 0.00 H new ATOM 890 N SER A 60 -17.745 -7.604 10.997 1.00 0.00 N ATOM 891 CA SER A 60 -16.912 -8.743 11.364 1.00 0.00 C ATOM 892 C SER A 60 -15.710 -8.293 12.190 1.00 0.00 C ATOM 893 O SER A 60 -14.920 -9.135 12.613 1.00 0.00 O ATOM 894 CB SER A 60 -16.436 -9.478 10.109 1.00 0.00 C ATOM 895 OG SER A 60 -16.950 -10.798 10.067 1.00 0.00 O ATOM 0 H SER A 60 -17.300 -6.696 11.131 1.00 0.00 H new ATOM 0 HA SER A 60 -17.513 -9.422 11.969 1.00 0.00 H new ATOM 0 HB2 SER A 60 -16.754 -8.932 9.221 1.00 0.00 H new ATOM 0 HB3 SER A 60 -15.347 -9.508 10.092 1.00 0.00 H new ATOM 0 HG SER A 60 -16.633 -11.247 9.255 1.00 0.00 H new TER 901 SER A 60 HETATM 902 ZN ZN A 201 3.718 -1.063 -1.965 1.00 0.00 ZN