USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 384 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 GLN : amide:sc= -1.02 K(o=-1.3,f=0.0018) USER MOD Set 1.2: A 36 SER OG : rot 180:sc= -0.291 USER MOD Set 2.1: A 13 SER OG : rot 180:sc= -0.304 USER MOD Set 2.2: A 14 GLN : amide:sc= -7.93! K(o=-8.2!,f=-0.081) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -35:sc= 0.466 USER MOD Single : A 8 GLN : amide:sc= -0.99 K(o=-0.99,f=0.17) USER MOD Single : A 18 THR OG1 : rot -146:sc= 0.999 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= -0.0588 (180deg=-0.0588) USER MOD Single : A 22 GLN : amide:sc= -1.19 X(o=-1.2,f=-0.91) USER MOD Single : A 26 ASN : amide:sc= -0.494 K(o=-0.49,f=-1.3) USER MOD Single : A 27 MET CE :methyl -120:sc= -0.988 (180deg=-2.42!) USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= -0.117 (180deg=-0.154) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -8.34! C(o=-8.3!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.179 13.086 18.653 1.00 0.00 N ATOM 2 CA GLY A 1 -5.337 12.186 18.905 1.00 0.00 C ATOM 3 C GLY A 1 -4.949 10.949 19.690 1.00 0.00 C ATOM 4 O GLY A 1 -4.058 10.202 19.284 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.496 13.917 18.113 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.776 13.396 19.560 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.455 12.575 18.109 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.106 12.733 19.451 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.774 11.886 17.953 1.00 0.00 H new ATOM 10 N ARG A 2 -5.618 10.731 20.818 1.00 0.00 N ATOM 11 CA ARG A 2 -5.339 9.577 21.663 1.00 0.00 C ATOM 12 C ARG A 2 -6.246 8.404 21.300 1.00 0.00 C ATOM 13 O ARG A 2 -7.126 8.024 22.072 1.00 0.00 O ATOM 14 CB ARG A 2 -5.523 9.941 23.138 1.00 0.00 C ATOM 15 CG ARG A 2 -4.564 11.014 23.633 1.00 0.00 C ATOM 16 CD ARG A 2 -3.156 10.469 23.823 1.00 0.00 C ATOM 17 NE ARG A 2 -2.500 10.182 22.550 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.342 9.534 22.444 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.718 9.102 23.531 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.810 9.319 21.249 1.00 0.00 N ATOM 0 H ARG A 2 -6.358 11.340 21.168 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.304 9.278 21.496 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.546 10.283 23.293 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.392 9.044 23.743 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.542 11.838 22.920 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.928 11.419 24.577 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.561 11.191 24.382 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.198 9.559 24.422 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.955 10.496 21.693 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.125 9.266 24.452 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.169 8.606 23.447 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.288 9.650 20.411 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.077 8.823 21.168 1.00 0.00 H new ATOM 34 N ARG A 3 -6.026 7.836 20.117 1.00 0.00 N ATOM 35 CA ARG A 3 -6.823 6.704 19.655 1.00 0.00 C ATOM 36 C ARG A 3 -5.948 5.664 18.961 1.00 0.00 C ATOM 37 O ARG A 3 -5.602 4.640 19.549 1.00 0.00 O ATOM 38 CB ARG A 3 -7.925 7.179 18.708 1.00 0.00 C ATOM 39 CG ARG A 3 -8.960 8.060 19.384 1.00 0.00 C ATOM 40 CD ARG A 3 -10.127 8.363 18.461 1.00 0.00 C ATOM 41 NE ARG A 3 -11.145 9.167 19.127 1.00 0.00 N ATOM 42 CZ ARG A 3 -12.357 9.390 18.627 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.702 8.865 17.458 1.00 0.00 N ATOM 44 NH2 ARG A 3 -13.225 10.137 19.294 1.00 0.00 N ATOM 0 H ARG A 3 -5.305 8.140 19.463 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.282 6.238 20.527 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.473 7.729 17.883 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.423 6.311 18.277 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.326 7.566 20.284 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.494 8.993 19.700 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.766 8.891 17.578 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.570 7.429 18.115 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.914 9.583 20.029 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.037 8.289 16.941 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.632 9.037 17.076 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.964 10.542 20.193 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.154 10.307 18.908 1.00 0.00 H new ATOM 58 N ARG A 4 -5.595 5.933 17.707 1.00 0.00 N ATOM 59 CA ARG A 4 -4.762 5.021 16.936 1.00 0.00 C ATOM 60 C ARG A 4 -4.117 5.736 15.750 1.00 0.00 C ATOM 61 O ARG A 4 -3.424 5.115 14.944 1.00 0.00 O ATOM 62 CB ARG A 4 -5.587 3.813 16.486 1.00 0.00 C ATOM 63 CG ARG A 4 -6.682 4.145 15.493 1.00 0.00 C ATOM 64 CD ARG A 4 -6.134 4.148 14.085 1.00 0.00 C ATOM 65 NE ARG A 4 -5.460 2.892 13.774 1.00 0.00 N ATOM 66 CZ ARG A 4 -6.091 1.804 13.341 1.00 0.00 C ATOM 67 NH1 ARG A 4 -7.404 1.828 13.145 1.00 0.00 N ATOM 68 NH2 ARG A 4 -5.413 0.691 13.099 1.00 0.00 N ATOM 0 H ARG A 4 -5.874 6.776 17.205 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.952 4.662 17.572 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.919 3.076 16.040 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.036 3.347 17.363 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.488 3.416 15.574 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.109 5.120 15.726 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.946 4.312 13.377 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.436 4.977 13.966 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.448 2.846 13.895 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.931 2.682 13.326 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.885 0.992 12.813 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.404 0.667 13.245 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.901 -0.141 12.767 1.00 0.00 H new ATOM 82 N ARG A 5 -4.351 7.047 15.650 1.00 0.00 N ATOM 83 CA ARG A 5 -3.761 7.854 14.586 1.00 0.00 C ATOM 84 C ARG A 5 -2.330 8.194 14.980 1.00 0.00 C ATOM 85 O ARG A 5 -1.889 9.342 14.921 1.00 0.00 O ATOM 86 CB ARG A 5 -4.577 9.132 14.356 1.00 0.00 C ATOM 87 CG ARG A 5 -4.533 10.102 15.526 1.00 0.00 C ATOM 88 CD ARG A 5 -4.195 11.514 15.073 1.00 0.00 C ATOM 89 NE ARG A 5 -3.232 11.531 13.973 1.00 0.00 N ATOM 90 CZ ARG A 5 -3.030 12.585 13.187 1.00 0.00 C ATOM 91 NH1 ARG A 5 -3.727 13.698 13.374 1.00 0.00 N ATOM 92 NH2 ARG A 5 -2.133 12.525 12.213 1.00 0.00 N ATOM 0 H ARG A 5 -4.945 7.569 16.294 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.765 7.292 13.652 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.204 9.635 13.464 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.614 8.860 14.159 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.497 10.104 16.034 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.792 9.765 16.251 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.108 12.021 14.761 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.791 12.076 15.915 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.685 10.688 13.799 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.419 13.747 14.122 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.571 14.505 12.770 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.597 11.670 12.066 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.979 13.334 11.611 1.00 0.00 H new ATOM 106 N SER A 6 -1.613 7.156 15.363 1.00 0.00 N ATOM 107 CA SER A 6 -0.241 7.276 15.825 1.00 0.00 C ATOM 108 C SER A 6 0.542 6.045 15.428 1.00 0.00 C ATOM 109 O SER A 6 1.732 5.925 15.720 1.00 0.00 O ATOM 110 CB SER A 6 -0.197 7.475 17.341 1.00 0.00 C ATOM 111 OG SER A 6 1.120 7.758 17.782 1.00 0.00 O ATOM 0 H SER A 6 -1.966 6.199 15.363 1.00 0.00 H new ATOM 0 HA SER A 6 0.212 8.150 15.357 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.861 8.292 17.623 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.566 6.578 17.839 1.00 0.00 H new ATOM 0 HG SER A 6 1.762 7.257 17.237 1.00 0.00 H new ATOM 117 N VAL A 7 -0.143 5.132 14.757 1.00 0.00 N ATOM 118 CA VAL A 7 0.467 3.897 14.308 1.00 0.00 C ATOM 119 C VAL A 7 -0.131 3.435 12.988 1.00 0.00 C ATOM 120 O VAL A 7 0.509 2.720 12.219 1.00 0.00 O ATOM 121 CB VAL A 7 0.300 2.791 15.353 1.00 0.00 C ATOM 122 CG1 VAL A 7 0.879 3.219 16.687 1.00 0.00 C ATOM 123 CG2 VAL A 7 -1.162 2.404 15.481 1.00 0.00 C ATOM 0 H VAL A 7 -1.128 5.227 14.512 1.00 0.00 H new ATOM 0 HA VAL A 7 1.529 4.097 14.165 1.00 0.00 H new ATOM 0 HB VAL A 7 0.854 1.912 15.023 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.749 2.417 17.414 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.941 3.434 16.570 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.364 4.113 17.037 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.266 1.617 16.227 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.743 3.274 15.788 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.528 2.043 14.520 1.00 0.00 H new ATOM 133 N GLN A 8 -1.363 3.851 12.734 1.00 0.00 N ATOM 134 CA GLN A 8 -2.059 3.473 11.515 1.00 0.00 C ATOM 135 C GLN A 8 -2.483 4.703 10.735 1.00 0.00 C ATOM 136 O GLN A 8 -3.630 5.145 10.815 1.00 0.00 O ATOM 137 CB GLN A 8 -3.278 2.639 11.860 1.00 0.00 C ATOM 138 CG GLN A 8 -3.836 1.850 10.686 1.00 0.00 C ATOM 139 CD GLN A 8 -3.279 0.439 10.604 1.00 0.00 C ATOM 140 OE1 GLN A 8 -3.941 -0.470 10.104 1.00 0.00 O ATOM 141 NE2 GLN A 8 -2.061 0.246 11.100 1.00 0.00 N ATOM 0 H GLN A 8 -1.902 4.452 13.358 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.380 2.888 10.895 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.018 1.946 12.660 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.057 3.295 12.248 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.922 1.802 10.770 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.611 2.379 9.760 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.546 1.027 11.506 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.641 -0.683 11.075 1.00 0.00 H new ATOM 150 N TRP A 9 -1.546 5.249 9.987 1.00 0.00 N ATOM 151 CA TRP A 9 -1.798 6.435 9.195 1.00 0.00 C ATOM 152 C TRP A 9 -1.020 6.418 7.879 1.00 0.00 C ATOM 153 O TRP A 9 -1.480 5.846 6.893 1.00 0.00 O ATOM 154 CB TRP A 9 -1.468 7.675 10.020 1.00 0.00 C ATOM 155 CG TRP A 9 -0.492 7.455 11.126 1.00 0.00 C ATOM 156 CD1 TRP A 9 -0.571 8.020 12.342 1.00 0.00 C ATOM 157 CD2 TRP A 9 0.689 6.636 11.143 1.00 0.00 C ATOM 158 NE1 TRP A 9 0.480 7.640 13.115 1.00 0.00 N ATOM 159 CE2 TRP A 9 1.268 6.783 12.412 1.00 0.00 C ATOM 160 CE3 TRP A 9 1.316 5.799 10.226 1.00 0.00 C ATOM 161 CZ2 TRP A 9 2.437 6.130 12.786 1.00 0.00 C ATOM 162 CZ3 TRP A 9 2.467 5.148 10.601 1.00 0.00 C ATOM 163 CH2 TRP A 9 3.020 5.312 11.868 1.00 0.00 C ATOM 0 H TRP A 9 -0.596 4.887 9.911 1.00 0.00 H new ATOM 0 HA TRP A 9 -2.855 6.455 8.928 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.072 8.442 9.354 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -2.392 8.067 10.444 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.360 8.684 12.661 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.651 7.949 14.072 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.906 5.663 9.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.866 6.267 13.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.955 4.493 9.895 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.925 4.782 12.126 1.00 0.00 H new ATOM 174 N CYS A 10 0.150 7.052 7.858 1.00 0.00 N ATOM 175 CA CYS A 10 0.981 7.077 6.658 1.00 0.00 C ATOM 176 C CYS A 10 1.662 5.724 6.468 1.00 0.00 C ATOM 177 O CYS A 10 2.563 5.570 5.643 1.00 0.00 O ATOM 178 CB CYS A 10 2.036 8.181 6.762 1.00 0.00 C ATOM 179 SG CYS A 10 2.984 8.440 5.226 1.00 0.00 S ATOM 0 H CYS A 10 0.542 7.553 8.655 1.00 0.00 H new ATOM 0 HA CYS A 10 0.344 7.282 5.797 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.545 9.115 7.037 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.728 7.935 7.568 1.00 0.00 H new ATOM 184 N ALA A 11 1.210 4.750 7.247 1.00 0.00 N ATOM 185 CA ALA A 11 1.751 3.401 7.214 1.00 0.00 C ATOM 186 C ALA A 11 1.009 2.514 6.218 1.00 0.00 C ATOM 187 O ALA A 11 0.924 1.300 6.409 1.00 0.00 O ATOM 188 CB ALA A 11 1.669 2.797 8.609 1.00 0.00 C ATOM 0 H ALA A 11 0.455 4.876 7.921 1.00 0.00 H new ATOM 0 HA ALA A 11 2.790 3.458 6.888 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.073 1.785 8.592 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.247 3.407 9.304 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.628 2.767 8.932 1.00 0.00 H new ATOM 194 N VAL A 12 0.475 3.110 5.156 1.00 0.00 N ATOM 195 CA VAL A 12 -0.254 2.335 4.160 1.00 0.00 C ATOM 196 C VAL A 12 0.322 2.507 2.762 1.00 0.00 C ATOM 197 O VAL A 12 0.694 3.604 2.345 1.00 0.00 O ATOM 198 CB VAL A 12 -1.742 2.704 4.111 1.00 0.00 C ATOM 199 CG1 VAL A 12 -2.577 1.497 3.716 1.00 0.00 C ATOM 200 CG2 VAL A 12 -2.208 3.278 5.439 1.00 0.00 C ATOM 0 H VAL A 12 0.532 4.110 4.965 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.147 1.297 4.473 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.876 3.475 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.630 1.777 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.267 1.146 2.732 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.434 0.701 4.446 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.266 3.531 5.375 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.058 2.540 6.227 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.634 4.176 5.669 1.00 0.00 H new ATOM 210 N SER A 13 0.382 1.393 2.060 1.00 0.00 N ATOM 211 CA SER A 13 0.885 1.328 0.696 1.00 0.00 C ATOM 212 C SER A 13 0.133 0.231 -0.047 1.00 0.00 C ATOM 213 O SER A 13 -1.031 -0.039 0.253 1.00 0.00 O ATOM 214 CB SER A 13 2.393 1.057 0.681 1.00 0.00 C ATOM 215 OG SER A 13 2.938 1.260 -0.611 1.00 0.00 O ATOM 0 H SER A 13 0.078 0.490 2.425 1.00 0.00 H new ATOM 0 HA SER A 13 0.722 2.286 0.202 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.890 1.713 1.395 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.584 0.033 1.002 1.00 0.00 H new ATOM 0 HG SER A 13 3.901 1.082 -0.591 1.00 0.00 H new ATOM 221 N GLN A 14 0.788 -0.402 -1.010 1.00 0.00 N ATOM 222 CA GLN A 14 0.163 -1.484 -1.758 1.00 0.00 C ATOM 223 C GLN A 14 1.160 -2.611 -2.036 1.00 0.00 C ATOM 224 O GLN A 14 0.854 -3.778 -1.795 1.00 0.00 O ATOM 225 CB GLN A 14 -0.444 -0.987 -3.079 1.00 0.00 C ATOM 226 CG GLN A 14 -0.870 0.472 -3.064 1.00 0.00 C ATOM 227 CD GLN A 14 0.251 1.402 -3.482 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.408 1.715 -4.662 1.00 0.00 O ATOM 229 NE2 GLN A 14 1.038 1.849 -2.512 1.00 0.00 N ATOM 0 H GLN A 14 1.745 -0.187 -1.290 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.644 -1.872 -1.137 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.284 -1.132 -3.877 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.310 -1.603 -3.322 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.720 0.607 -3.733 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.207 0.740 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.871 1.563 -1.547 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.810 2.478 -2.731 1.00 0.00 H new ATOM 238 N PRO A 15 2.365 -2.292 -2.556 1.00 0.00 N ATOM 239 CA PRO A 15 3.380 -3.285 -2.854 1.00 0.00 C ATOM 240 C PRO A 15 4.369 -3.472 -1.707 1.00 0.00 C ATOM 241 O PRO A 15 5.253 -4.326 -1.777 1.00 0.00 O ATOM 242 CB PRO A 15 4.089 -2.693 -4.081 1.00 0.00 C ATOM 243 CG PRO A 15 3.678 -1.246 -4.148 1.00 0.00 C ATOM 244 CD PRO A 15 2.844 -0.961 -2.926 1.00 0.00 C ATOM 0 HA PRO A 15 2.952 -4.274 -3.019 1.00 0.00 H new ATOM 0 HB2 PRO A 15 5.171 -2.786 -3.988 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.801 -3.222 -4.990 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.554 -0.598 -4.175 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.109 -1.050 -5.056 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.432 -0.505 -2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.022 -0.280 -3.145 1.00 0.00 H new ATOM 252 N GLU A 16 4.219 -2.673 -0.650 1.00 0.00 N ATOM 253 CA GLU A 16 5.121 -2.764 0.496 1.00 0.00 C ATOM 254 C GLU A 16 4.360 -2.853 1.815 1.00 0.00 C ATOM 255 O GLU A 16 4.432 -3.867 2.510 1.00 0.00 O ATOM 256 CB GLU A 16 6.065 -1.561 0.518 1.00 0.00 C ATOM 257 CG GLU A 16 7.025 -1.519 -0.659 1.00 0.00 C ATOM 258 CD GLU A 16 7.932 -0.305 -0.630 1.00 0.00 C ATOM 259 OE1 GLU A 16 8.985 -0.366 0.039 1.00 0.00 O ATOM 260 OE2 GLU A 16 7.591 0.706 -1.279 1.00 0.00 O ATOM 0 H GLU A 16 3.491 -1.964 -0.564 1.00 0.00 H new ATOM 0 HA GLU A 16 5.700 -3.681 0.386 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.473 -0.646 0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.639 -1.578 1.444 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.634 -2.423 -0.658 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.455 -1.520 -1.588 1.00 0.00 H new ATOM 267 N ALA A 17 3.641 -1.789 2.159 1.00 0.00 N ATOM 268 CA ALA A 17 2.876 -1.753 3.402 1.00 0.00 C ATOM 269 C ALA A 17 2.032 -3.000 3.567 1.00 0.00 C ATOM 270 O ALA A 17 2.040 -3.628 4.626 1.00 0.00 O ATOM 271 CB ALA A 17 1.977 -0.536 3.449 1.00 0.00 C ATOM 0 H ALA A 17 3.572 -0.941 1.596 1.00 0.00 H new ATOM 0 HA ALA A 17 3.596 -1.703 4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.418 -0.533 4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.584 0.367 3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.281 -0.565 2.611 1.00 0.00 H new ATOM 277 N THR A 18 1.296 -3.352 2.516 1.00 0.00 N ATOM 278 CA THR A 18 0.435 -4.520 2.558 1.00 0.00 C ATOM 279 C THR A 18 1.134 -5.703 3.166 1.00 0.00 C ATOM 280 O THR A 18 0.609 -6.309 4.073 1.00 0.00 O ATOM 281 CB THR A 18 -0.052 -4.963 1.187 1.00 0.00 C ATOM 282 OG1 THR A 18 1.064 -5.222 0.327 1.00 0.00 O ATOM 283 CG2 THR A 18 -0.957 -3.923 0.564 1.00 0.00 C ATOM 0 H THR A 18 1.281 -2.845 1.631 1.00 0.00 H new ATOM 0 HA THR A 18 -0.415 -4.205 3.163 1.00 0.00 H new ATOM 0 HB THR A 18 -0.628 -5.880 1.314 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.833 -4.973 -0.592 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.289 -4.269 -0.415 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.824 -3.764 1.205 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.411 -2.986 0.452 1.00 0.00 H new ATOM 291 N LYS A 19 2.305 -6.044 2.645 1.00 0.00 N ATOM 292 CA LYS A 19 3.044 -7.177 3.163 1.00 0.00 C ATOM 293 C LYS A 19 3.457 -6.910 4.603 1.00 0.00 C ATOM 294 O LYS A 19 3.174 -7.695 5.487 1.00 0.00 O ATOM 295 CB LYS A 19 4.246 -7.495 2.261 1.00 0.00 C ATOM 296 CG LYS A 19 5.559 -7.738 2.996 1.00 0.00 C ATOM 297 CD LYS A 19 6.374 -6.460 3.097 1.00 0.00 C ATOM 298 CE LYS A 19 6.773 -5.950 1.723 1.00 0.00 C ATOM 299 NZ LYS A 19 7.652 -4.750 1.808 1.00 0.00 N ATOM 0 H LYS A 19 2.756 -5.555 1.872 1.00 0.00 H new ATOM 0 HA LYS A 19 2.405 -8.060 3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.011 -8.378 1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.385 -6.669 1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.354 -8.122 3.995 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.136 -8.501 2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.795 -5.697 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.268 -6.642 3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.290 -6.740 1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.877 -5.704 1.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.901 -4.434 0.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.150 -3.987 2.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.519 -4.991 2.329 1.00 0.00 H new ATOM 313 N CYS A 20 4.045 -5.758 4.862 1.00 0.00 N ATOM 314 CA CYS A 20 4.471 -5.435 6.216 1.00 0.00 C ATOM 315 C CYS A 20 3.245 -5.329 7.129 1.00 0.00 C ATOM 316 O CYS A 20 3.344 -4.946 8.294 1.00 0.00 O ATOM 317 CB CYS A 20 5.254 -4.118 6.210 1.00 0.00 C ATOM 318 SG CYS A 20 6.106 -3.711 7.771 1.00 0.00 S ATOM 0 H CYS A 20 4.238 -5.037 4.166 1.00 0.00 H new ATOM 0 HA CYS A 20 5.121 -6.224 6.594 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.994 -4.158 5.411 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.567 -3.307 5.968 1.00 0.00 H new ATOM 323 N PHE A 21 2.088 -5.682 6.564 1.00 0.00 N ATOM 324 CA PHE A 21 0.815 -5.645 7.260 1.00 0.00 C ATOM 325 C PHE A 21 0.125 -7.008 7.172 1.00 0.00 C ATOM 326 O PHE A 21 -0.558 -7.441 8.099 1.00 0.00 O ATOM 327 CB PHE A 21 -0.055 -4.568 6.615 1.00 0.00 C ATOM 328 CG PHE A 21 -1.300 -4.248 7.376 1.00 0.00 C ATOM 329 CD1 PHE A 21 -1.256 -4.001 8.736 1.00 0.00 C ATOM 330 CD2 PHE A 21 -2.513 -4.183 6.722 1.00 0.00 C ATOM 331 CE1 PHE A 21 -2.407 -3.694 9.433 1.00 0.00 C ATOM 332 CE2 PHE A 21 -3.670 -3.875 7.409 1.00 0.00 C ATOM 333 CZ PHE A 21 -3.618 -3.629 8.769 1.00 0.00 C ATOM 0 H PHE A 21 2.016 -6.004 5.599 1.00 0.00 H new ATOM 0 HA PHE A 21 0.972 -5.413 8.313 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.535 -3.658 6.506 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.330 -4.892 5.611 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.312 -4.049 9.258 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.558 -4.375 5.660 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.362 -3.505 10.495 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.614 -3.826 6.886 1.00 0.00 H new ATOM 0 HZ PHE A 21 -4.520 -3.387 9.311 1.00 0.00 H new ATOM 343 N GLN A 22 0.319 -7.669 6.034 1.00 0.00 N ATOM 344 CA GLN A 22 -0.242 -8.985 5.771 1.00 0.00 C ATOM 345 C GLN A 22 0.793 -10.022 6.171 1.00 0.00 C ATOM 346 O GLN A 22 0.500 -10.964 6.908 1.00 0.00 O ATOM 347 CB GLN A 22 -0.607 -9.110 4.287 1.00 0.00 C ATOM 348 CG GLN A 22 -1.744 -8.192 3.866 1.00 0.00 C ATOM 349 CD GLN A 22 -2.068 -8.297 2.387 1.00 0.00 C ATOM 350 OE1 GLN A 22 -2.496 -7.325 1.765 1.00 0.00 O ATOM 351 NE2 GLN A 22 -1.871 -9.481 1.817 1.00 0.00 N ATOM 0 H GLN A 22 0.876 -7.300 5.263 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.154 -9.140 6.347 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.273 -8.887 3.684 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.885 -10.142 4.074 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.634 -8.434 4.446 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.480 -7.161 4.103 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.515 -10.260 2.370 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.076 -9.611 0.826 1.00 0.00 H new ATOM 360 N TRP A 23 2.010 -9.835 5.661 1.00 0.00 N ATOM 361 CA TRP A 23 3.136 -10.685 6.013 1.00 0.00 C ATOM 362 C TRP A 23 3.202 -10.770 7.519 1.00 0.00 C ATOM 363 O TRP A 23 3.557 -11.794 8.081 1.00 0.00 O ATOM 364 CB TRP A 23 4.450 -10.087 5.486 1.00 0.00 C ATOM 365 CG TRP A 23 5.680 -10.625 6.129 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.489 -11.588 5.647 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.243 -10.209 7.362 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.527 -11.821 6.514 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.395 -10.978 7.581 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.875 -9.262 8.301 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.183 -10.821 8.712 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.651 -9.108 9.416 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.795 -9.882 9.620 1.00 0.00 C ATOM 0 H TRP A 23 2.237 -9.094 4.997 1.00 0.00 H new ATOM 0 HA TRP A 23 3.002 -11.672 5.569 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.510 -10.266 4.412 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.425 -9.007 5.629 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.342 -12.104 4.710 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.271 -12.507 6.384 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.992 -8.657 8.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.069 -11.419 8.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.373 -8.371 10.155 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.383 -9.734 10.514 1.00 0.00 H new ATOM 384 N GLN A 24 2.875 -9.656 8.160 1.00 0.00 N ATOM 385 CA GLN A 24 2.882 -9.577 9.606 1.00 0.00 C ATOM 386 C GLN A 24 1.796 -10.464 10.202 1.00 0.00 C ATOM 387 O GLN A 24 2.022 -11.174 11.181 1.00 0.00 O ATOM 388 CB GLN A 24 2.675 -8.130 10.056 1.00 0.00 C ATOM 389 CG GLN A 24 3.815 -7.589 10.901 1.00 0.00 C ATOM 390 CD GLN A 24 4.206 -8.522 12.031 1.00 0.00 C ATOM 391 OE1 GLN A 24 3.367 -9.231 12.587 1.00 0.00 O ATOM 392 NE2 GLN A 24 5.489 -8.532 12.373 1.00 0.00 N ATOM 0 H GLN A 24 2.600 -8.792 7.693 1.00 0.00 H new ATOM 0 HA GLN A 24 3.851 -9.928 9.962 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.554 -7.498 9.176 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.748 -8.064 10.626 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.682 -7.415 10.264 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.526 -6.624 11.317 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.151 -7.928 11.886 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.812 -9.144 13.123 1.00 0.00 H new ATOM 401 N ARG A 25 0.615 -10.414 9.597 1.00 0.00 N ATOM 402 CA ARG A 25 -0.524 -11.202 10.052 1.00 0.00 C ATOM 403 C ARG A 25 -0.516 -12.590 9.423 1.00 0.00 C ATOM 404 O ARG A 25 -1.542 -13.268 9.355 1.00 0.00 O ATOM 405 CB ARG A 25 -1.826 -10.461 9.726 1.00 0.00 C ATOM 406 CG ARG A 25 -2.297 -9.543 10.843 1.00 0.00 C ATOM 407 CD ARG A 25 -1.318 -8.403 11.079 1.00 0.00 C ATOM 408 NE ARG A 25 -1.744 -7.528 12.168 1.00 0.00 N ATOM 409 CZ ARG A 25 -0.967 -6.596 12.713 1.00 0.00 C ATOM 410 NH1 ARG A 25 0.271 -6.417 12.271 1.00 0.00 N ATOM 411 NH2 ARG A 25 -1.428 -5.841 13.701 1.00 0.00 N ATOM 0 H ARG A 25 0.421 -9.831 8.783 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.452 -11.332 11.132 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.683 -9.873 8.819 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.607 -11.191 9.513 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.277 -9.136 10.592 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.416 -10.118 11.762 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.334 -8.813 11.308 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.215 -7.819 10.164 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.691 -7.638 12.531 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.630 -6.995 11.511 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.864 -5.701 12.691 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.379 -5.975 14.044 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.831 -5.127 14.118 1.00 0.00 H new ATOM 425 N ASN A 26 0.659 -12.997 8.968 1.00 0.00 N ATOM 426 CA ASN A 26 0.855 -14.307 8.364 1.00 0.00 C ATOM 427 C ASN A 26 2.110 -14.942 8.943 1.00 0.00 C ATOM 428 O ASN A 26 2.145 -16.129 9.251 1.00 0.00 O ATOM 429 CB ASN A 26 0.977 -14.186 6.842 1.00 0.00 C ATOM 430 CG ASN A 26 -0.303 -13.695 6.194 1.00 0.00 C ATOM 431 OD1 ASN A 26 -1.401 -13.943 6.692 1.00 0.00 O ATOM 432 ND2 ASN A 26 -0.169 -12.993 5.075 1.00 0.00 N ATOM 0 H ASN A 26 1.505 -12.428 9.007 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.007 -14.936 8.586 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.789 -13.501 6.599 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.243 -15.157 6.424 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.995 -12.637 4.594 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.760 -12.810 4.696 1.00 0.00 H new ATOM 439 N MET A 27 3.120 -14.104 9.120 1.00 0.00 N ATOM 440 CA MET A 27 4.408 -14.504 9.671 1.00 0.00 C ATOM 441 C MET A 27 4.229 -15.130 11.049 1.00 0.00 C ATOM 442 O MET A 27 5.156 -15.711 11.613 1.00 0.00 O ATOM 443 CB MET A 27 5.311 -13.267 9.755 1.00 0.00 C ATOM 444 CG MET A 27 6.707 -13.532 10.285 1.00 0.00 C ATOM 445 SD MET A 27 6.818 -13.399 12.082 1.00 0.00 S ATOM 446 CE MET A 27 6.317 -11.698 12.336 1.00 0.00 C ATOM 0 H MET A 27 3.068 -13.113 8.882 1.00 0.00 H new ATOM 0 HA MET A 27 4.868 -15.251 9.024 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.393 -12.826 8.761 1.00 0.00 H new ATOM 0 HB3 MET A 27 4.830 -12.526 10.394 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.022 -14.530 9.980 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.402 -12.826 9.831 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.124 -11.150 12.823 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.094 -11.237 11.374 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.428 -11.671 12.966 1.00 0.00 H new ATOM 456 N ARG A 28 3.020 -15.016 11.578 1.00 0.00 N ATOM 457 CA ARG A 28 2.702 -15.561 12.886 1.00 0.00 C ATOM 458 C ARG A 28 2.592 -17.078 12.818 1.00 0.00 C ATOM 459 O ARG A 28 2.911 -17.779 13.779 1.00 0.00 O ATOM 460 CB ARG A 28 1.390 -14.965 13.400 1.00 0.00 C ATOM 461 CG ARG A 28 0.220 -15.171 12.452 1.00 0.00 C ATOM 462 CD ARG A 28 -1.095 -15.277 13.206 1.00 0.00 C ATOM 463 NE ARG A 28 -1.187 -16.522 13.964 1.00 0.00 N ATOM 464 CZ ARG A 28 -2.012 -16.703 14.991 1.00 0.00 C ATOM 465 NH1 ARG A 28 -2.807 -15.718 15.390 1.00 0.00 N ATOM 466 NH2 ARG A 28 -2.040 -17.868 15.622 1.00 0.00 N ATOM 0 H ARG A 28 2.240 -14.548 11.117 1.00 0.00 H new ATOM 0 HA ARG A 28 3.505 -15.299 13.575 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.150 -15.413 14.364 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.527 -13.897 13.570 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.171 -14.341 11.747 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.379 -16.077 11.867 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.194 -14.430 13.885 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.924 -15.219 12.501 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.584 -17.297 13.690 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.786 -14.819 14.908 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.439 -15.860 16.178 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.428 -18.626 15.320 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.673 -18.006 16.410 1.00 0.00 H new ATOM 480 N LYS A 29 2.141 -17.576 11.672 1.00 0.00 N ATOM 481 CA LYS A 29 1.978 -19.014 11.480 1.00 0.00 C ATOM 482 C LYS A 29 2.937 -19.585 10.427 1.00 0.00 C ATOM 483 O LYS A 29 3.108 -20.800 10.345 1.00 0.00 O ATOM 484 CB LYS A 29 0.529 -19.331 11.100 1.00 0.00 C ATOM 485 CG LYS A 29 -0.018 -18.463 9.976 1.00 0.00 C ATOM 486 CD LYS A 29 0.260 -19.069 8.611 1.00 0.00 C ATOM 487 CE LYS A 29 -0.941 -19.842 8.087 1.00 0.00 C ATOM 488 NZ LYS A 29 -1.350 -20.936 9.011 1.00 0.00 N ATOM 0 H LYS A 29 1.883 -17.009 10.865 1.00 0.00 H new ATOM 0 HA LYS A 29 2.225 -19.493 12.427 1.00 0.00 H new ATOM 0 HB2 LYS A 29 0.462 -20.378 10.803 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.102 -19.209 11.980 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -1.093 -18.335 10.105 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.430 -17.471 10.032 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.520 -18.278 7.907 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.121 -19.734 8.676 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.777 -19.158 7.943 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -0.702 -20.263 7.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.068 -21.530 8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.521 -21.517 9.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.747 -20.526 9.881 1.00 0.00 H new ATOM 502 N VAL A 30 3.562 -18.720 9.625 1.00 0.00 N ATOM 503 CA VAL A 30 4.490 -19.192 8.593 1.00 0.00 C ATOM 504 C VAL A 30 5.872 -18.566 8.698 1.00 0.00 C ATOM 505 O VAL A 30 6.711 -19.012 9.482 1.00 0.00 O ATOM 506 CB VAL A 30 3.971 -18.922 7.183 1.00 0.00 C ATOM 507 CG1 VAL A 30 3.167 -20.098 6.683 1.00 0.00 C ATOM 508 CG2 VAL A 30 3.136 -17.669 7.163 1.00 0.00 C ATOM 0 H VAL A 30 3.447 -17.707 9.667 1.00 0.00 H new ATOM 0 HA VAL A 30 4.566 -20.265 8.770 1.00 0.00 H new ATOM 0 HB VAL A 30 4.825 -18.781 6.521 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.804 -19.889 5.677 1.00 0.00 H new ATOM 0 HG12 VAL A 30 3.796 -20.988 6.665 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.319 -20.267 7.346 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.773 -17.490 6.151 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.288 -17.786 7.837 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.742 -16.823 7.486 1.00 0.00 H new ATOM 518 N ARG A 31 6.097 -17.532 7.883 1.00 0.00 N ATOM 519 CA ARG A 31 7.368 -16.825 7.849 1.00 0.00 C ATOM 520 C ARG A 31 7.889 -16.597 9.252 1.00 0.00 C ATOM 521 O ARG A 31 7.112 -16.478 10.196 1.00 0.00 O ATOM 522 CB ARG A 31 7.190 -15.479 7.138 1.00 0.00 C ATOM 523 CG ARG A 31 7.520 -15.514 5.655 1.00 0.00 C ATOM 524 CD ARG A 31 6.754 -16.613 4.942 1.00 0.00 C ATOM 525 NE ARG A 31 7.015 -16.624 3.505 1.00 0.00 N ATOM 526 CZ ARG A 31 6.286 -17.307 2.627 1.00 0.00 C ATOM 527 NH1 ARG A 31 5.256 -18.035 3.037 1.00 0.00 N ATOM 528 NH2 ARG A 31 6.588 -17.263 1.336 1.00 0.00 N ATOM 0 H ARG A 31 5.402 -17.167 7.232 1.00 0.00 H new ATOM 0 HA ARG A 31 8.091 -17.433 7.305 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.159 -15.148 7.262 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.824 -14.737 7.623 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.280 -14.551 5.205 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.591 -15.670 5.523 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.028 -17.579 5.367 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.686 -16.480 5.115 1.00 0.00 H new ATOM 0 HE ARG A 31 7.801 -16.077 3.155 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.021 -18.072 4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.699 -18.557 2.361 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.380 -16.705 1.016 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.028 -17.787 0.663 1.00 0.00 H new ATOM 542 N GLY A 32 9.204 -16.578 9.399 1.00 0.00 N ATOM 543 CA GLY A 32 9.765 -16.351 10.703 1.00 0.00 C ATOM 544 C GLY A 32 10.798 -15.219 10.779 1.00 0.00 C ATOM 545 O GLY A 32 11.665 -15.263 11.652 1.00 0.00 O ATOM 0 H GLY A 32 9.880 -16.714 8.648 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.954 -16.129 11.397 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.234 -17.273 11.045 1.00 0.00 H new ATOM 549 N PRO A 33 10.760 -14.181 9.896 1.00 0.00 N ATOM 550 CA PRO A 33 11.713 -13.080 9.946 1.00 0.00 C ATOM 551 C PRO A 33 11.140 -11.848 10.655 1.00 0.00 C ATOM 552 O PRO A 33 9.934 -11.768 10.887 1.00 0.00 O ATOM 553 CB PRO A 33 11.928 -12.792 8.465 1.00 0.00 C ATOM 554 CG PRO A 33 10.606 -13.085 7.823 1.00 0.00 C ATOM 555 CD PRO A 33 9.829 -13.979 8.770 1.00 0.00 C ATOM 0 HA PRO A 33 12.619 -13.322 10.501 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.226 -11.756 8.302 1.00 0.00 H new ATOM 0 HB3 PRO A 33 12.717 -13.419 8.050 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.059 -12.162 7.632 1.00 0.00 H new ATOM 0 HG3 PRO A 33 10.747 -13.577 6.861 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.901 -13.508 9.096 1.00 0.00 H new ATOM 0 HD3 PRO A 33 9.558 -14.924 8.299 1.00 0.00 H new ATOM 563 N PRO A 34 11.999 -10.877 11.025 1.00 0.00 N ATOM 564 CA PRO A 34 11.575 -9.650 11.692 1.00 0.00 C ATOM 565 C PRO A 34 11.384 -8.487 10.716 1.00 0.00 C ATOM 566 O PRO A 34 12.358 -7.903 10.237 1.00 0.00 O ATOM 567 CB PRO A 34 12.755 -9.381 12.620 1.00 0.00 C ATOM 568 CG PRO A 34 13.954 -9.894 11.882 1.00 0.00 C ATOM 569 CD PRO A 34 13.462 -10.904 10.864 1.00 0.00 C ATOM 0 HA PRO A 34 10.611 -9.748 12.191 1.00 0.00 H new ATOM 0 HB2 PRO A 34 12.851 -8.317 12.838 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.631 -9.892 13.575 1.00 0.00 H new ATOM 0 HG2 PRO A 34 14.480 -9.077 11.388 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.660 -10.357 12.571 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.759 -10.629 9.852 1.00 0.00 H new ATOM 0 HD3 PRO A 34 13.868 -11.897 11.057 1.00 0.00 H new ATOM 577 N VAL A 35 10.126 -8.149 10.424 1.00 0.00 N ATOM 578 CA VAL A 35 9.819 -7.055 9.503 1.00 0.00 C ATOM 579 C VAL A 35 8.562 -6.295 9.933 1.00 0.00 C ATOM 580 O VAL A 35 7.586 -6.217 9.185 1.00 0.00 O ATOM 581 CB VAL A 35 9.618 -7.554 8.053 1.00 0.00 C ATOM 582 CG1 VAL A 35 9.659 -6.387 7.078 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.661 -8.598 7.682 1.00 0.00 C ATOM 0 H VAL A 35 9.306 -8.616 10.811 1.00 0.00 H new ATOM 0 HA VAL A 35 10.680 -6.388 9.534 1.00 0.00 H new ATOM 0 HB VAL A 35 8.637 -8.024 7.991 1.00 0.00 H new ATOM 0 HG11 VAL A 35 9.516 -6.756 6.062 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.866 -5.681 7.322 1.00 0.00 H new ATOM 0 HG13 VAL A 35 10.625 -5.887 7.150 1.00 0.00 H new ATOM 0 HG21 VAL A 35 10.495 -8.930 6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 35 11.657 -8.163 7.765 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.580 -9.450 8.357 1.00 0.00 H new ATOM 593 N SER A 36 8.587 -5.739 11.139 1.00 0.00 N ATOM 594 CA SER A 36 7.456 -4.977 11.652 1.00 0.00 C ATOM 595 C SER A 36 7.640 -3.497 11.342 1.00 0.00 C ATOM 596 O SER A 36 8.506 -2.840 11.921 1.00 0.00 O ATOM 597 CB SER A 36 7.315 -5.185 13.162 1.00 0.00 C ATOM 598 OG SER A 36 7.089 -6.549 13.471 1.00 0.00 O ATOM 0 H SER A 36 9.378 -5.802 11.779 1.00 0.00 H new ATOM 0 HA SER A 36 6.547 -5.330 11.165 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.218 -4.840 13.665 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.489 -4.582 13.540 1.00 0.00 H new ATOM 0 HG SER A 36 7.004 -6.655 14.442 1.00 0.00 H new ATOM 604 N CYS A 37 6.829 -2.971 10.428 1.00 0.00 N ATOM 605 CA CYS A 37 6.940 -1.570 10.045 1.00 0.00 C ATOM 606 C CYS A 37 5.583 -0.937 9.744 1.00 0.00 C ATOM 607 O CYS A 37 5.209 -0.748 8.587 1.00 0.00 O ATOM 608 CB CYS A 37 7.872 -1.411 8.843 1.00 0.00 C ATOM 609 SG CYS A 37 7.263 -2.112 7.265 1.00 0.00 S ATOM 0 H CYS A 37 6.096 -3.489 9.944 1.00 0.00 H new ATOM 0 HA CYS A 37 7.362 -1.043 10.901 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.066 -0.349 8.696 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.827 -1.880 9.083 1.00 0.00 H new ATOM 614 N ILE A 38 4.853 -0.609 10.800 1.00 0.00 N ATOM 615 CA ILE A 38 3.547 0.021 10.665 1.00 0.00 C ATOM 616 C ILE A 38 3.303 0.984 11.809 1.00 0.00 C ATOM 617 O ILE A 38 2.916 2.132 11.595 1.00 0.00 O ATOM 618 CB ILE A 38 2.414 -1.021 10.619 1.00 0.00 C ATOM 619 CG1 ILE A 38 2.910 -2.379 11.135 1.00 0.00 C ATOM 620 CG2 ILE A 38 1.870 -1.148 9.203 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.815 -3.416 11.267 1.00 0.00 C ATOM 0 H ILE A 38 5.144 -0.769 11.764 1.00 0.00 H new ATOM 0 HA ILE A 38 3.547 0.567 9.722 1.00 0.00 H new ATOM 0 HB ILE A 38 1.606 -0.685 11.269 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.677 -2.757 10.459 1.00 0.00 H new ATOM 0 HG13 ILE A 38 3.384 -2.238 12.106 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.070 -1.888 9.186 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.480 -0.184 8.875 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.670 -1.463 8.533 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.240 -4.349 11.637 1.00 0.00 H new ATOM 0 HD12 ILE A 38 1.059 -3.060 11.967 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.356 -3.587 10.293 1.00 0.00 H new ATOM 633 N LYS A 39 3.541 0.512 13.022 1.00 0.00 N ATOM 634 CA LYS A 39 3.359 1.349 14.201 1.00 0.00 C ATOM 635 C LYS A 39 4.399 2.457 14.189 1.00 0.00 C ATOM 636 O LYS A 39 4.302 3.438 14.926 1.00 0.00 O ATOM 637 CB LYS A 39 3.450 0.534 15.497 1.00 0.00 C ATOM 638 CG LYS A 39 4.138 -0.819 15.348 1.00 0.00 C ATOM 639 CD LYS A 39 3.185 -1.891 14.834 1.00 0.00 C ATOM 640 CE LYS A 39 2.060 -2.162 15.823 1.00 0.00 C ATOM 641 NZ LYS A 39 1.151 -3.245 15.353 1.00 0.00 N ATOM 0 H LYS A 39 3.858 -0.438 13.217 1.00 0.00 H new ATOM 0 HA LYS A 39 2.359 1.782 14.169 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.987 1.120 16.243 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.443 0.375 15.882 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.980 -0.724 14.663 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.544 -1.127 16.311 1.00 0.00 H new ATOM 0 HD2 LYS A 39 2.763 -1.576 13.880 1.00 0.00 H new ATOM 0 HD3 LYS A 39 3.738 -2.812 14.650 1.00 0.00 H new ATOM 0 HE2 LYS A 39 2.485 -2.439 16.788 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.486 -1.249 15.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.400 -3.397 16.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.725 -2.971 14.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.693 -4.124 15.230 1.00 0.00 H new ATOM 655 N ARG A 40 5.398 2.276 13.332 1.00 0.00 N ATOM 656 CA ARG A 40 6.461 3.250 13.158 1.00 0.00 C ATOM 657 C ARG A 40 6.226 4.011 11.861 1.00 0.00 C ATOM 658 O ARG A 40 5.371 3.630 11.063 1.00 0.00 O ATOM 659 CB ARG A 40 7.830 2.566 13.135 1.00 0.00 C ATOM 660 CG ARG A 40 7.852 1.257 12.359 1.00 0.00 C ATOM 661 CD ARG A 40 7.408 0.084 13.222 1.00 0.00 C ATOM 662 NE ARG A 40 8.362 -0.204 14.290 1.00 0.00 N ATOM 663 CZ ARG A 40 8.273 -1.260 15.093 1.00 0.00 C ATOM 664 NH1 ARG A 40 7.271 -2.120 14.958 1.00 0.00 N ATOM 665 NH2 ARG A 40 9.186 -1.458 16.035 1.00 0.00 N ATOM 0 H ARG A 40 5.491 1.450 12.741 1.00 0.00 H new ATOM 0 HA ARG A 40 6.452 3.944 13.998 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.559 3.248 12.698 1.00 0.00 H new ATOM 0 HB3 ARG A 40 8.147 2.375 14.160 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.199 1.338 11.490 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.859 1.073 11.984 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.433 0.303 13.657 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.287 -0.800 12.596 1.00 0.00 H new ATOM 0 HE ARG A 40 9.140 0.441 14.427 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.566 -1.972 14.236 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.206 -2.929 15.576 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.957 -0.800 16.144 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.116 -2.269 16.650 1.00 0.00 H new ATOM 679 N ASP A 41 6.982 5.076 11.641 1.00 0.00 N ATOM 680 CA ASP A 41 6.821 5.878 10.445 1.00 0.00 C ATOM 681 C ASP A 41 8.159 6.470 10.045 1.00 0.00 C ATOM 682 O ASP A 41 8.237 7.562 9.484 1.00 0.00 O ATOM 683 CB ASP A 41 5.770 6.960 10.684 1.00 0.00 C ATOM 684 CG ASP A 41 5.410 7.727 9.429 1.00 0.00 C ATOM 685 OD1 ASP A 41 4.515 7.266 8.690 1.00 0.00 O ATOM 686 OD2 ASP A 41 6.016 8.793 9.187 1.00 0.00 O ATOM 0 H ASP A 41 7.711 5.402 12.276 1.00 0.00 H new ATOM 0 HA ASP A 41 6.472 5.254 9.623 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.870 6.500 11.092 1.00 0.00 H new ATOM 0 HB3 ASP A 41 6.140 7.658 11.435 1.00 0.00 H new ATOM 691 N SER A 42 9.213 5.731 10.368 1.00 0.00 N ATOM 692 CA SER A 42 10.572 6.133 10.056 1.00 0.00 C ATOM 693 C SER A 42 10.675 6.630 8.620 1.00 0.00 C ATOM 694 O SER A 42 9.775 6.400 7.810 1.00 0.00 O ATOM 695 CB SER A 42 11.514 4.945 10.259 1.00 0.00 C ATOM 696 OG SER A 42 11.798 4.743 11.633 1.00 0.00 O ATOM 0 H SER A 42 9.146 4.837 10.854 1.00 0.00 H new ATOM 0 HA SER A 42 10.855 6.948 10.723 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.063 4.045 9.842 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.443 5.117 9.715 1.00 0.00 H new ATOM 0 HG SER A 42 12.401 3.977 11.733 1.00 0.00 H new ATOM 702 N PRO A 43 11.774 7.324 8.280 1.00 0.00 N ATOM 703 CA PRO A 43 11.988 7.834 6.924 1.00 0.00 C ATOM 704 C PRO A 43 12.126 6.713 5.896 1.00 0.00 C ATOM 705 O PRO A 43 12.652 6.928 4.804 1.00 0.00 O ATOM 706 CB PRO A 43 13.300 8.620 7.033 1.00 0.00 C ATOM 707 CG PRO A 43 13.977 8.080 8.244 1.00 0.00 C ATOM 708 CD PRO A 43 12.880 7.684 9.187 1.00 0.00 C ATOM 0 HA PRO A 43 11.145 8.434 6.583 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.916 8.484 6.144 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.112 9.689 7.130 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.603 7.224 7.992 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.628 8.830 8.695 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.174 6.845 9.818 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.606 8.502 9.853 1.00 0.00 H new ATOM 716 N ILE A 44 11.653 5.516 6.248 1.00 0.00 N ATOM 717 CA ILE A 44 11.728 4.372 5.345 1.00 0.00 C ATOM 718 C ILE A 44 10.376 3.670 5.254 1.00 0.00 C ATOM 719 O ILE A 44 10.299 2.467 5.004 1.00 0.00 O ATOM 720 CB ILE A 44 12.801 3.358 5.804 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.049 4.091 6.303 1.00 0.00 C ATOM 722 CG2 ILE A 44 13.161 2.415 4.665 1.00 0.00 C ATOM 723 CD1 ILE A 44 15.051 3.185 6.988 1.00 0.00 C ATOM 0 H ILE A 44 11.216 5.317 7.148 1.00 0.00 H new ATOM 0 HA ILE A 44 12.007 4.753 4.363 1.00 0.00 H new ATOM 0 HB ILE A 44 12.392 2.770 6.626 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.533 4.582 5.459 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.746 4.875 6.997 1.00 0.00 H new ATOM 0 HG21 ILE A 44 13.918 1.707 5.004 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.271 1.871 4.348 1.00 0.00 H new ATOM 0 HG23 ILE A 44 13.552 2.990 3.826 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.909 3.773 7.315 1.00 0.00 H new ATOM 0 HD12 ILE A 44 14.584 2.713 7.852 1.00 0.00 H new ATOM 0 HD13 ILE A 44 15.383 2.416 6.290 1.00 0.00 H new ATOM 735 N GLN A 45 9.307 4.433 5.461 1.00 0.00 N ATOM 736 CA GLN A 45 7.956 3.886 5.413 1.00 0.00 C ATOM 737 C GLN A 45 6.969 4.895 4.832 1.00 0.00 C ATOM 738 O GLN A 45 6.386 4.666 3.771 1.00 0.00 O ATOM 739 CB GLN A 45 7.513 3.473 6.817 1.00 0.00 C ATOM 740 CG GLN A 45 8.258 2.266 7.362 1.00 0.00 C ATOM 741 CD GLN A 45 8.297 2.238 8.878 1.00 0.00 C ATOM 742 OE1 GLN A 45 9.184 1.630 9.477 1.00 0.00 O ATOM 743 NE2 GLN A 45 7.345 2.917 9.507 1.00 0.00 N ATOM 0 H GLN A 45 9.351 5.432 5.664 1.00 0.00 H new ATOM 0 HA GLN A 45 7.967 3.012 4.762 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.656 4.314 7.496 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.445 3.254 6.802 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.782 1.356 6.998 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.277 2.269 6.976 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.629 3.407 8.971 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.330 2.949 10.526 1.00 0.00 H new ATOM 752 N CYS A 46 6.782 6.009 5.538 1.00 0.00 N ATOM 753 CA CYS A 46 5.867 7.059 5.097 1.00 0.00 C ATOM 754 C CYS A 46 6.239 7.548 3.699 1.00 0.00 C ATOM 755 O CYS A 46 7.253 7.135 3.137 1.00 0.00 O ATOM 756 CB CYS A 46 5.894 8.222 6.089 1.00 0.00 C ATOM 757 SG CYS A 46 4.616 9.495 5.818 1.00 0.00 S ATOM 0 H CYS A 46 7.254 6.207 6.420 1.00 0.00 H new ATOM 0 HA CYS A 46 4.858 6.647 5.057 1.00 0.00 H new ATOM 0 HB2 CYS A 46 5.780 7.823 7.097 1.00 0.00 H new ATOM 0 HB3 CYS A 46 6.874 8.697 6.043 1.00 0.00 H new