USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=9 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 Single : A 1 GLY N :NH3+ -121:sc= 0.0605 (180deg=-0.504) USER MOD Single : A 6 SER OG : rot -43:sc= 0.244 USER MOD Single : A 8 GLN : amide:sc= -1.6 K(o=-1.6,f=-5.1!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -6.82! C(o=-6.8!,f=-4.6!) USER MOD Single : A 18 THR OG1 : rot -97:sc= 1.18 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.05 K(o=-1,f=-0.0087) USER MOD Single : A 24 GLN : amide:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.594 K(o=-0.59,f=-2.7!) USER MOD Single : A 27 MET CE :methyl -171:sc= -2.43 (180deg=-2.59) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -0.0499 (180deg=-0.314) USER MOD Single : A 36 SER OG : rot 50:sc= 0.623 USER MOD Single : A 39 LYS NZ :NH3+ -164:sc= -0.0952 (180deg=-0.502) USER MOD Single : A 42 SER OG : rot 180:sc= -1.68! USER MOD Single : A 45 GLN : amide:sc= -2.35 K(o=-2.3,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.146 13.231 10.426 1.00 0.00 N ATOM 2 CA GLY A 1 -8.224 12.352 10.956 1.00 0.00 C ATOM 3 C GLY A 1 -7.688 11.072 11.563 1.00 0.00 C ATOM 4 O GLY A 1 -6.484 10.815 11.531 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.182 14.153 10.906 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.221 12.788 10.597 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.280 13.367 9.404 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.793 12.896 11.710 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.915 12.106 10.150 1.00 0.00 H new ATOM 10 N ARG A 2 -8.587 10.267 12.119 1.00 0.00 N ATOM 11 CA ARG A 2 -8.207 9.004 12.742 1.00 0.00 C ATOM 12 C ARG A 2 -8.728 7.816 11.939 1.00 0.00 C ATOM 13 O ARG A 2 -9.224 6.840 12.502 1.00 0.00 O ATOM 14 CB ARG A 2 -8.729 8.950 14.182 1.00 0.00 C ATOM 15 CG ARG A 2 -10.071 9.644 14.378 1.00 0.00 C ATOM 16 CD ARG A 2 -11.197 8.920 13.656 1.00 0.00 C ATOM 17 NE ARG A 2 -12.468 9.629 13.781 1.00 0.00 N ATOM 18 CZ ARG A 2 -13.615 9.036 14.101 1.00 0.00 C ATOM 19 NH1 ARG A 2 -13.650 7.731 14.333 1.00 0.00 N ATOM 20 NH2 ARG A 2 -14.728 9.752 14.191 1.00 0.00 N ATOM 0 H ARG A 2 -9.587 10.467 12.151 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.119 8.944 12.758 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.822 7.907 14.485 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.993 9.409 14.842 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.299 9.699 15.443 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.006 10.669 14.013 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.943 8.813 12.601 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.301 7.914 14.062 1.00 0.00 H new ATOM 0 HE ARG A 2 -12.477 10.635 13.614 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.795 7.178 14.266 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -14.531 7.280 14.578 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -14.704 10.756 14.015 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -15.608 9.298 14.436 1.00 0.00 H new ATOM 34 N ARG A 3 -8.608 7.906 10.618 1.00 0.00 N ATOM 35 CA ARG A 3 -9.062 6.843 9.730 1.00 0.00 C ATOM 36 C ARG A 3 -7.888 6.261 8.950 1.00 0.00 C ATOM 37 O ARG A 3 -7.391 5.181 9.268 1.00 0.00 O ATOM 38 CB ARG A 3 -10.118 7.374 8.758 1.00 0.00 C ATOM 39 CG ARG A 3 -11.355 7.936 9.443 1.00 0.00 C ATOM 40 CD ARG A 3 -12.185 6.841 10.092 1.00 0.00 C ATOM 41 NE ARG A 3 -13.426 7.362 10.660 1.00 0.00 N ATOM 42 CZ ARG A 3 -14.586 6.712 10.624 1.00 0.00 C ATOM 43 NH1 ARG A 3 -14.664 5.517 10.053 1.00 0.00 N ATOM 44 NH2 ARG A 3 -15.669 7.258 11.159 1.00 0.00 N ATOM 0 H ARG A 3 -8.199 8.708 10.138 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.506 6.056 10.339 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.671 8.153 8.140 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.419 6.569 8.088 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.054 8.661 10.199 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.964 8.470 8.714 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.418 6.075 9.352 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.601 6.359 10.876 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.402 8.277 11.110 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.833 5.094 9.640 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.555 5.021 10.027 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.613 8.177 11.598 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.558 6.759 11.131 1.00 0.00 H new ATOM 58 N ARG A 4 -7.447 6.994 7.931 1.00 0.00 N ATOM 59 CA ARG A 4 -6.328 6.567 7.105 1.00 0.00 C ATOM 60 C ARG A 4 -5.244 7.636 7.096 1.00 0.00 C ATOM 61 O ARG A 4 -4.177 7.446 6.517 1.00 0.00 O ATOM 62 CB ARG A 4 -6.787 6.273 5.673 1.00 0.00 C ATOM 63 CG ARG A 4 -7.877 5.215 5.577 1.00 0.00 C ATOM 64 CD ARG A 4 -7.505 3.943 6.327 1.00 0.00 C ATOM 65 NE ARG A 4 -6.195 3.427 5.933 1.00 0.00 N ATOM 66 CZ ARG A 4 -5.969 2.153 5.618 1.00 0.00 C ATOM 67 NH1 ARG A 4 -6.967 1.278 5.620 1.00 0.00 N ATOM 68 NH2 ARG A 4 -4.746 1.753 5.298 1.00 0.00 N ATOM 0 H ARG A 4 -7.852 7.890 7.659 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.921 5.650 7.530 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.151 7.196 5.222 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.928 5.949 5.086 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.807 5.615 5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.060 4.978 4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.507 4.143 7.399 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.263 3.181 6.143 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.411 4.079 5.897 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.910 1.581 5.863 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.791 0.303 5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.976 2.422 5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.575 0.777 5.057 1.00 0.00 H new ATOM 82 N ARG A 5 -5.534 8.768 7.732 1.00 0.00 N ATOM 83 CA ARG A 5 -4.581 9.862 7.815 1.00 0.00 C ATOM 84 C ARG A 5 -3.545 9.594 8.895 1.00 0.00 C ATOM 85 O ARG A 5 -3.138 10.494 9.630 1.00 0.00 O ATOM 86 CB ARG A 5 -5.311 11.164 8.088 1.00 0.00 C ATOM 87 CG ARG A 5 -6.275 11.536 6.981 1.00 0.00 C ATOM 88 CD ARG A 5 -5.538 11.771 5.673 1.00 0.00 C ATOM 89 NE ARG A 5 -4.746 12.996 5.705 1.00 0.00 N ATOM 90 CZ ARG A 5 -4.347 13.644 4.615 1.00 0.00 C ATOM 91 NH1 ARG A 5 -4.672 13.188 3.412 1.00 0.00 N ATOM 92 NH2 ARG A 5 -3.621 14.748 4.727 1.00 0.00 N ATOM 0 H ARG A 5 -6.424 8.948 8.197 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.060 9.943 6.861 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.858 11.079 9.027 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.582 11.965 8.214 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.009 10.741 6.851 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.825 12.435 7.259 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.885 10.923 5.467 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.258 11.826 4.856 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.484 13.376 6.614 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.229 12.338 3.322 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.365 13.687 2.577 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.368 15.101 5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.315 15.244 3.890 1.00 0.00 H new ATOM 106 N SER A 6 -3.126 8.341 8.972 1.00 0.00 N ATOM 107 CA SER A 6 -2.135 7.917 9.948 1.00 0.00 C ATOM 108 C SER A 6 -1.274 6.798 9.369 1.00 0.00 C ATOM 109 O SER A 6 -0.342 6.313 10.011 1.00 0.00 O ATOM 110 CB SER A 6 -2.808 7.463 11.245 1.00 0.00 C ATOM 111 OG SER A 6 -1.849 7.227 12.262 1.00 0.00 O ATOM 0 H SER A 6 -3.461 7.594 8.364 1.00 0.00 H new ATOM 0 HA SER A 6 -1.494 8.767 10.182 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.515 8.223 11.577 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.380 6.553 11.062 1.00 0.00 H new ATOM 0 HG SER A 6 -1.083 6.747 11.884 1.00 0.00 H new ATOM 117 N VAL A 7 -1.607 6.399 8.145 1.00 0.00 N ATOM 118 CA VAL A 7 -0.870 5.361 7.437 1.00 0.00 C ATOM 119 C VAL A 7 -0.868 5.634 5.935 1.00 0.00 C ATOM 120 O VAL A 7 0.135 5.428 5.253 1.00 0.00 O ATOM 121 CB VAL A 7 -1.462 3.968 7.714 1.00 0.00 C ATOM 122 CG1 VAL A 7 -2.967 3.995 7.534 1.00 0.00 C ATOM 123 CG2 VAL A 7 -0.827 2.921 6.812 1.00 0.00 C ATOM 0 H VAL A 7 -2.391 6.785 7.619 1.00 0.00 H new ATOM 0 HA VAL A 7 0.156 5.377 7.804 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.241 3.696 8.746 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.375 3.004 7.733 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.404 4.713 8.228 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.206 4.288 6.512 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.261 1.945 7.026 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.011 3.179 5.769 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.247 2.888 6.993 1.00 0.00 H new ATOM 133 N GLN A 8 -2.007 6.103 5.433 1.00 0.00 N ATOM 134 CA GLN A 8 -2.165 6.412 4.017 1.00 0.00 C ATOM 135 C GLN A 8 -2.177 7.909 3.793 1.00 0.00 C ATOM 136 O GLN A 8 -3.239 8.531 3.757 1.00 0.00 O ATOM 137 CB GLN A 8 -3.474 5.832 3.510 1.00 0.00 C ATOM 138 CG GLN A 8 -3.746 4.442 4.028 1.00 0.00 C ATOM 139 CD GLN A 8 -2.943 3.377 3.307 1.00 0.00 C ATOM 140 OE1 GLN A 8 -1.829 3.043 3.709 1.00 0.00 O ATOM 141 NE2 GLN A 8 -3.506 2.839 2.232 1.00 0.00 N ATOM 0 H GLN A 8 -2.841 6.278 5.993 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.325 5.976 3.477 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.293 6.489 3.803 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.457 5.810 2.420 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.516 4.405 5.093 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.808 4.222 3.924 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.432 3.146 1.934 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.013 2.119 1.704 1.00 0.00 H new ATOM 150 N TRP A 9 -1.003 8.492 3.643 1.00 0.00 N ATOM 151 CA TRP A 9 -0.914 9.923 3.436 1.00 0.00 C ATOM 152 C TRP A 9 0.236 10.288 2.506 1.00 0.00 C ATOM 153 O TRP A 9 0.261 11.360 1.903 1.00 0.00 O ATOM 154 CB TRP A 9 -0.826 10.614 4.795 1.00 0.00 C ATOM 155 CG TRP A 9 -0.284 9.751 5.879 1.00 0.00 C ATOM 156 CD1 TRP A 9 -0.903 9.453 7.031 1.00 0.00 C ATOM 157 CD2 TRP A 9 0.964 9.069 5.913 1.00 0.00 C ATOM 158 NE1 TRP A 9 -0.120 8.644 7.798 1.00 0.00 N ATOM 159 CE2 TRP A 9 1.033 8.379 7.129 1.00 0.00 C ATOM 160 CE3 TRP A 9 2.020 8.975 5.037 1.00 0.00 C ATOM 161 CZ2 TRP A 9 2.130 7.599 7.484 1.00 0.00 C ATOM 162 CZ3 TRP A 9 3.098 8.210 5.370 1.00 0.00 C ATOM 163 CH2 TRP A 9 3.155 7.520 6.584 1.00 0.00 C ATOM 0 H TRP A 9 -0.108 8.003 3.660 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.813 10.277 2.931 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.197 11.499 4.701 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -1.820 10.958 5.081 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.885 9.805 7.311 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.360 8.294 8.725 1.00 0.00 H new ATOM 0 HE3 TRP A 9 1.995 9.502 4.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.169 7.079 8.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.926 8.136 4.681 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.021 6.916 6.814 1.00 0.00 H new ATOM 174 N CYS A 10 1.175 9.375 2.412 1.00 0.00 N ATOM 175 CA CYS A 10 2.344 9.510 1.563 1.00 0.00 C ATOM 176 C CYS A 10 2.747 8.119 1.107 1.00 0.00 C ATOM 177 O CYS A 10 3.619 7.938 0.258 1.00 0.00 O ATOM 178 CB CYS A 10 3.484 10.183 2.331 1.00 0.00 C ATOM 179 SG CYS A 10 5.029 10.361 1.378 1.00 0.00 S ATOM 0 H CYS A 10 1.150 8.498 2.933 1.00 0.00 H new ATOM 0 HA CYS A 10 2.119 10.135 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.155 11.170 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.691 9.605 3.231 1.00 0.00 H new ATOM 184 N ALA A 11 2.078 7.142 1.713 1.00 0.00 N ATOM 185 CA ALA A 11 2.304 5.734 1.447 1.00 0.00 C ATOM 186 C ALA A 11 1.748 5.323 0.086 1.00 0.00 C ATOM 187 O ALA A 11 0.768 4.583 0.001 1.00 0.00 O ATOM 188 CB ALA A 11 1.665 4.916 2.562 1.00 0.00 C ATOM 0 H ALA A 11 1.355 7.314 2.411 1.00 0.00 H new ATOM 0 HA ALA A 11 3.377 5.546 1.420 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.828 3.855 2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.115 5.188 3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.594 5.119 2.594 1.00 0.00 H new ATOM 194 N VAL A 12 2.382 5.809 -0.976 1.00 0.00 N ATOM 195 CA VAL A 12 1.957 5.493 -2.334 1.00 0.00 C ATOM 196 C VAL A 12 2.230 4.028 -2.657 1.00 0.00 C ATOM 197 O VAL A 12 1.616 3.452 -3.556 1.00 0.00 O ATOM 198 CB VAL A 12 2.676 6.385 -3.365 1.00 0.00 C ATOM 199 CG1 VAL A 12 2.143 6.131 -4.767 1.00 0.00 C ATOM 200 CG2 VAL A 12 2.534 7.853 -2.991 1.00 0.00 C ATOM 0 H VAL A 12 3.194 6.424 -0.922 1.00 0.00 H new ATOM 0 HA VAL A 12 0.885 5.682 -2.392 1.00 0.00 H new ATOM 0 HB VAL A 12 3.736 6.130 -3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.666 6.772 -5.477 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.305 5.087 -5.034 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.076 6.352 -4.796 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.048 8.468 -3.730 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.478 8.122 -2.966 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.975 8.022 -2.008 1.00 0.00 H new ATOM 210 N SER A 13 3.153 3.430 -1.911 1.00 0.00 N ATOM 211 CA SER A 13 3.515 2.031 -2.113 1.00 0.00 C ATOM 212 C SER A 13 2.615 1.109 -1.300 1.00 0.00 C ATOM 213 O SER A 13 2.773 0.977 -0.086 1.00 0.00 O ATOM 214 CB SER A 13 4.977 1.802 -1.729 1.00 0.00 C ATOM 215 OG SER A 13 5.842 2.610 -2.506 1.00 0.00 O ATOM 0 H SER A 13 3.665 3.893 -1.160 1.00 0.00 H new ATOM 0 HA SER A 13 3.381 1.798 -3.169 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.118 2.026 -0.672 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.232 0.752 -1.869 1.00 0.00 H new ATOM 0 HG SER A 13 6.771 2.446 -2.239 1.00 0.00 H new ATOM 221 N GLN A 14 1.669 0.473 -1.984 1.00 0.00 N ATOM 222 CA GLN A 14 0.749 -0.454 -1.342 1.00 0.00 C ATOM 223 C GLN A 14 1.256 -1.909 -1.360 1.00 0.00 C ATOM 224 O GLN A 14 0.751 -2.727 -0.592 1.00 0.00 O ATOM 225 CB GLN A 14 -0.645 -0.361 -1.980 1.00 0.00 C ATOM 226 CG GLN A 14 -0.635 -0.134 -3.486 1.00 0.00 C ATOM 227 CD GLN A 14 -0.034 -1.294 -4.250 1.00 0.00 C ATOM 228 OE1 GLN A 14 0.535 -1.115 -5.328 1.00 0.00 O ATOM 229 NE2 GLN A 14 -0.157 -2.495 -3.698 1.00 0.00 N ATOM 0 H GLN A 14 1.521 0.585 -2.987 1.00 0.00 H new ATOM 0 HA GLN A 14 0.684 -0.157 -0.295 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.190 -1.280 -1.767 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.194 0.452 -1.506 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.656 0.032 -3.831 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.072 0.772 -3.708 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.636 -2.598 -2.803 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.228 -3.314 -4.168 1.00 0.00 H new ATOM 238 N PRO A 15 2.249 -2.284 -2.215 1.00 0.00 N ATOM 239 CA PRO A 15 2.752 -3.658 -2.239 1.00 0.00 C ATOM 240 C PRO A 15 3.704 -3.916 -1.080 1.00 0.00 C ATOM 241 O PRO A 15 3.852 -5.048 -0.617 1.00 0.00 O ATOM 242 CB PRO A 15 3.486 -3.744 -3.574 1.00 0.00 C ATOM 243 CG PRO A 15 3.978 -2.362 -3.818 1.00 0.00 C ATOM 244 CD PRO A 15 2.963 -1.434 -3.198 1.00 0.00 C ATOM 0 HA PRO A 15 1.959 -4.399 -2.138 1.00 0.00 H new ATOM 0 HB2 PRO A 15 4.310 -4.456 -3.529 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.821 -4.075 -4.372 1.00 0.00 H new ATOM 0 HG2 PRO A 15 4.962 -2.215 -3.372 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.080 -2.169 -4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.443 -0.583 -2.715 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.281 -1.032 -3.947 1.00 0.00 H new ATOM 252 N GLU A 16 4.348 -2.848 -0.618 1.00 0.00 N ATOM 253 CA GLU A 16 5.277 -2.932 0.500 1.00 0.00 C ATOM 254 C GLU A 16 4.514 -2.811 1.815 1.00 0.00 C ATOM 255 O GLU A 16 4.855 -3.453 2.808 1.00 0.00 O ATOM 256 CB GLU A 16 6.330 -1.825 0.395 1.00 0.00 C ATOM 257 CG GLU A 16 7.442 -1.944 1.421 1.00 0.00 C ATOM 258 CD GLU A 16 8.436 -0.802 1.335 1.00 0.00 C ATOM 259 OE1 GLU A 16 9.376 -0.894 0.518 1.00 0.00 O ATOM 260 OE2 GLU A 16 8.276 0.183 2.087 1.00 0.00 O ATOM 0 H GLU A 16 4.241 -1.910 -1.005 1.00 0.00 H new ATOM 0 HA GLU A 16 5.783 -3.897 0.471 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.766 -1.843 -0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.841 -0.858 0.512 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.008 -1.969 2.421 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.966 -2.889 1.277 1.00 0.00 H new ATOM 267 N ALA A 17 3.477 -1.977 1.803 1.00 0.00 N ATOM 268 CA ALA A 17 2.635 -1.766 2.977 1.00 0.00 C ATOM 269 C ALA A 17 1.854 -3.029 3.301 1.00 0.00 C ATOM 270 O ALA A 17 1.993 -3.589 4.388 1.00 0.00 O ATOM 271 CB ALA A 17 1.680 -0.609 2.727 1.00 0.00 C ATOM 0 H ALA A 17 3.199 -1.433 0.987 1.00 0.00 H new ATOM 0 HA ALA A 17 3.272 -1.524 3.828 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.055 -0.457 3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.251 0.297 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.049 -0.837 1.868 1.00 0.00 H new ATOM 277 N THR A 18 1.027 -3.473 2.353 1.00 0.00 N ATOM 278 CA THR A 18 0.233 -4.677 2.553 1.00 0.00 C ATOM 279 C THR A 18 1.081 -5.798 3.105 1.00 0.00 C ATOM 280 O THR A 18 0.720 -6.395 4.104 1.00 0.00 O ATOM 281 CB THR A 18 -0.428 -5.185 1.271 1.00 0.00 C ATOM 282 OG1 THR A 18 0.502 -5.152 0.184 1.00 0.00 O ATOM 283 CG2 THR A 18 -1.667 -4.378 0.930 1.00 0.00 C ATOM 0 H THR A 18 0.893 -3.019 1.449 1.00 0.00 H new ATOM 0 HA THR A 18 -0.547 -4.391 3.258 1.00 0.00 H new ATOM 0 HB THR A 18 -0.737 -6.216 1.441 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.367 -4.333 -0.337 1.00 0.00 H new ATOM 0 HG21 THR A 18 -2.112 -4.765 0.014 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.387 -4.455 1.744 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.392 -3.333 0.787 1.00 0.00 H new ATOM 291 N LYS A 19 2.185 -6.114 2.429 1.00 0.00 N ATOM 292 CA LYS A 19 3.075 -7.159 2.904 1.00 0.00 C ATOM 293 C LYS A 19 3.455 -6.878 4.345 1.00 0.00 C ATOM 294 O LYS A 19 3.255 -7.704 5.220 1.00 0.00 O ATOM 295 CB LYS A 19 4.332 -7.249 2.038 1.00 0.00 C ATOM 296 CG LYS A 19 4.847 -8.669 1.882 1.00 0.00 C ATOM 297 CD LYS A 19 3.853 -9.519 1.110 1.00 0.00 C ATOM 298 CE LYS A 19 4.034 -9.363 -0.390 1.00 0.00 C ATOM 299 NZ LYS A 19 3.198 -10.330 -1.154 1.00 0.00 N ATOM 0 H LYS A 19 2.478 -5.664 1.561 1.00 0.00 H new ATOM 0 HA LYS A 19 2.555 -8.115 2.840 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.117 -6.836 1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.115 -6.631 2.479 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.805 -8.659 1.362 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.022 -9.108 2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.977 -10.566 1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.838 -9.235 1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.773 -8.346 -0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.083 -9.509 -0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.350 -10.191 -2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.464 -11.301 -0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.195 -10.174 -0.930 1.00 0.00 H new ATOM 313 N CYS A 20 3.963 -5.683 4.595 1.00 0.00 N ATOM 314 CA CYS A 20 4.350 -5.288 5.940 1.00 0.00 C ATOM 315 C CYS A 20 3.133 -5.313 6.879 1.00 0.00 C ATOM 316 O CYS A 20 3.232 -4.952 8.051 1.00 0.00 O ATOM 317 CB CYS A 20 4.957 -3.879 5.902 1.00 0.00 C ATOM 318 SG CYS A 20 6.783 -3.825 5.921 1.00 0.00 S ATOM 0 H CYS A 20 4.117 -4.968 3.884 1.00 0.00 H new ATOM 0 HA CYS A 20 5.090 -5.993 6.319 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.603 -3.371 5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.583 -3.315 6.757 1.00 0.00 H new ATOM 323 N PHE A 21 1.987 -5.746 6.343 1.00 0.00 N ATOM 324 CA PHE A 21 0.737 -5.818 7.099 1.00 0.00 C ATOM 325 C PHE A 21 0.157 -7.236 7.085 1.00 0.00 C ATOM 326 O PHE A 21 -0.479 -7.666 8.047 1.00 0.00 O ATOM 327 CB PHE A 21 -0.274 -4.843 6.488 1.00 0.00 C ATOM 328 CG PHE A 21 -1.229 -4.240 7.477 1.00 0.00 C ATOM 329 CD1 PHE A 21 -2.050 -5.039 8.257 1.00 0.00 C ATOM 330 CD2 PHE A 21 -1.301 -2.865 7.625 1.00 0.00 C ATOM 331 CE1 PHE A 21 -2.926 -4.477 9.165 1.00 0.00 C ATOM 332 CE2 PHE A 21 -2.176 -2.297 8.531 1.00 0.00 C ATOM 333 CZ PHE A 21 -2.990 -3.104 9.302 1.00 0.00 C ATOM 0 H PHE A 21 1.902 -6.055 5.375 1.00 0.00 H new ATOM 0 HA PHE A 21 0.943 -5.549 8.135 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.269 -4.040 5.990 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.846 -5.365 5.721 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.004 -6.113 8.154 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.666 -2.229 7.026 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.560 -5.110 9.767 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.223 -1.223 8.636 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.675 -2.662 10.010 1.00 0.00 H new ATOM 343 N GLN A 22 0.389 -7.955 5.992 1.00 0.00 N ATOM 344 CA GLN A 22 -0.103 -9.316 5.836 1.00 0.00 C ATOM 345 C GLN A 22 0.988 -10.269 6.278 1.00 0.00 C ATOM 346 O GLN A 22 0.732 -11.275 6.937 1.00 0.00 O ATOM 347 CB GLN A 22 -0.505 -9.580 4.382 1.00 0.00 C ATOM 348 CG GLN A 22 -1.687 -8.743 3.916 1.00 0.00 C ATOM 349 CD GLN A 22 -2.086 -9.037 2.481 1.00 0.00 C ATOM 350 OE1 GLN A 22 -2.575 -8.159 1.771 1.00 0.00 O ATOM 351 NE2 GLN A 22 -1.884 -10.277 2.048 1.00 0.00 N ATOM 0 H GLN A 22 0.922 -7.611 5.193 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.991 -9.465 6.450 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.349 -9.379 3.735 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.750 -10.636 4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.539 -8.929 4.571 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.438 -7.686 4.010 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.476 -10.974 2.670 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.137 -10.531 1.093 1.00 0.00 H new ATOM 360 N TRP A 23 2.212 -9.942 5.877 1.00 0.00 N ATOM 361 CA TRP A 23 3.378 -10.700 6.287 1.00 0.00 C ATOM 362 C TRP A 23 3.407 -10.706 7.795 1.00 0.00 C ATOM 363 O TRP A 23 3.849 -11.650 8.424 1.00 0.00 O ATOM 364 CB TRP A 23 4.666 -10.054 5.737 1.00 0.00 C ATOM 365 CG TRP A 23 5.923 -10.445 6.450 1.00 0.00 C ATOM 366 CD1 TRP A 23 6.889 -11.288 6.015 1.00 0.00 C ATOM 367 CD2 TRP A 23 6.350 -9.970 7.709 1.00 0.00 C ATOM 368 NE1 TRP A 23 7.888 -11.398 6.962 1.00 0.00 N ATOM 369 CE2 TRP A 23 7.575 -10.581 8.014 1.00 0.00 C ATOM 370 CE3 TRP A 23 5.796 -9.091 8.607 1.00 0.00 C ATOM 371 CZ2 TRP A 23 8.252 -10.323 9.202 1.00 0.00 C ATOM 372 CZ3 TRP A 23 6.453 -8.832 9.774 1.00 0.00 C ATOM 373 CH2 TRP A 23 7.675 -9.442 10.072 1.00 0.00 C ATOM 0 H TRP A 23 2.418 -9.152 5.265 1.00 0.00 H new ATOM 0 HA TRP A 23 3.324 -11.716 5.896 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.766 -10.318 4.684 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.560 -8.970 5.785 1.00 0.00 H new ATOM 0 HD1 TRP A 23 6.880 -11.801 5.064 1.00 0.00 H new ATOM 0 HE1 TRP A 23 8.717 -11.987 6.890 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.853 -8.611 8.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.195 -10.800 9.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.020 -8.141 10.482 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.170 -9.213 11.004 1.00 0.00 H new ATOM 384 N GLN A 24 2.919 -9.631 8.382 1.00 0.00 N ATOM 385 CA GLN A 24 2.921 -9.527 9.819 1.00 0.00 C ATOM 386 C GLN A 24 1.725 -10.265 10.404 1.00 0.00 C ATOM 387 O GLN A 24 1.665 -10.538 11.603 1.00 0.00 O ATOM 388 CB GLN A 24 2.927 -8.058 10.248 1.00 0.00 C ATOM 389 CG GLN A 24 3.388 -7.843 11.679 1.00 0.00 C ATOM 390 CD GLN A 24 3.602 -6.379 12.009 1.00 0.00 C ATOM 391 OE1 GLN A 24 2.692 -5.698 12.483 1.00 0.00 O ATOM 392 NE2 GLN A 24 4.809 -5.887 11.755 1.00 0.00 N ATOM 0 H GLN A 24 2.522 -8.830 7.890 1.00 0.00 H new ATOM 0 HA GLN A 24 3.828 -9.993 10.204 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.577 -7.495 9.578 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.922 -7.651 10.134 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.648 -8.261 12.362 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.317 -8.388 11.843 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.533 -6.489 11.362 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.012 -4.907 11.953 1.00 0.00 H new ATOM 401 N ARG A 25 0.776 -10.580 9.534 1.00 0.00 N ATOM 402 CA ARG A 25 -0.428 -11.297 9.919 1.00 0.00 C ATOM 403 C ARG A 25 -0.396 -12.704 9.332 1.00 0.00 C ATOM 404 O ARG A 25 -1.422 -13.373 9.217 1.00 0.00 O ATOM 405 CB ARG A 25 -1.658 -10.540 9.421 1.00 0.00 C ATOM 406 CG ARG A 25 -2.954 -10.958 10.087 1.00 0.00 C ATOM 407 CD ARG A 25 -3.938 -9.805 10.123 1.00 0.00 C ATOM 408 NE ARG A 25 -4.274 -9.328 8.783 1.00 0.00 N ATOM 409 CZ ARG A 25 -5.415 -8.713 8.481 1.00 0.00 C ATOM 410 NH1 ARG A 25 -6.326 -8.496 9.421 1.00 0.00 N ATOM 411 NH2 ARG A 25 -5.644 -8.312 7.238 1.00 0.00 N ATOM 0 H ARG A 25 0.820 -10.345 8.542 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.477 -11.371 11.005 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.506 -9.473 9.585 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.751 -10.687 8.345 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.391 -11.798 9.547 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.752 -11.301 11.102 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.848 -10.121 10.634 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.515 -8.985 10.704 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.595 -9.475 8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.153 -8.801 10.379 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.199 -8.024 9.186 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.946 -8.475 6.513 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.519 -7.841 7.007 1.00 0.00 H new ATOM 425 N ASN A 26 0.807 -13.137 8.972 1.00 0.00 N ATOM 426 CA ASN A 26 1.023 -14.454 8.385 1.00 0.00 C ATOM 427 C ASN A 26 2.377 -14.993 8.775 1.00 0.00 C ATOM 428 O ASN A 26 2.508 -16.123 9.229 1.00 0.00 O ATOM 429 CB ASN A 26 0.948 -14.365 6.865 1.00 0.00 C ATOM 430 CG ASN A 26 -0.474 -14.292 6.349 1.00 0.00 C ATOM 431 OD1 ASN A 26 -1.420 -14.701 7.021 1.00 0.00 O ATOM 432 ND2 ASN A 26 -0.622 -13.789 5.133 1.00 0.00 N ATOM 0 H ASN A 26 1.659 -12.586 9.079 1.00 0.00 H new ATOM 0 HA ASN A 26 0.247 -15.123 8.757 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.496 -13.485 6.530 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.443 -15.233 6.430 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.551 -13.728 4.716 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.193 -13.462 4.614 1.00 0.00 H new ATOM 439 N MET A 27 3.382 -14.175 8.581 1.00 0.00 N ATOM 440 CA MET A 27 4.737 -14.558 8.902 1.00 0.00 C ATOM 441 C MET A 27 4.938 -14.679 10.406 1.00 0.00 C ATOM 442 O MET A 27 5.936 -15.239 10.859 1.00 0.00 O ATOM 443 CB MET A 27 5.723 -13.572 8.297 1.00 0.00 C ATOM 444 CG MET A 27 6.796 -14.247 7.470 1.00 0.00 C ATOM 445 SD MET A 27 6.122 -15.243 6.122 1.00 0.00 S ATOM 446 CE MET A 27 5.074 -14.054 5.287 1.00 0.00 C ATOM 0 H MET A 27 3.287 -13.234 8.200 1.00 0.00 H new ATOM 0 HA MET A 27 4.923 -15.541 8.469 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.182 -12.862 7.672 1.00 0.00 H new ATOM 0 HB3 MET A 27 6.193 -12.999 9.096 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.461 -13.488 7.057 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.401 -14.882 8.117 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.472 -14.564 4.535 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.417 -13.575 6.013 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.694 -13.298 4.804 1.00 0.00 H new ATOM 456 N ARG A 28 3.990 -14.155 11.183 1.00 0.00 N ATOM 457 CA ARG A 28 4.082 -14.249 12.632 1.00 0.00 C ATOM 458 C ARG A 28 4.185 -15.716 13.025 1.00 0.00 C ATOM 459 O ARG A 28 4.800 -16.066 14.032 1.00 0.00 O ATOM 460 CB ARG A 28 2.868 -13.602 13.304 1.00 0.00 C ATOM 461 CG ARG A 28 1.586 -14.409 13.177 1.00 0.00 C ATOM 462 CD ARG A 28 0.814 -14.050 11.922 1.00 0.00 C ATOM 463 NE ARG A 28 0.496 -15.222 11.110 1.00 0.00 N ATOM 464 CZ ARG A 28 -0.748 -15.663 10.918 1.00 0.00 C ATOM 465 NH1 ARG A 28 -1.766 -15.060 11.517 1.00 0.00 N ATOM 466 NH2 ARG A 28 -0.976 -16.703 10.127 1.00 0.00 N ATOM 0 H ARG A 28 3.163 -13.669 10.836 1.00 0.00 H new ATOM 0 HA ARG A 28 4.969 -13.713 12.968 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.088 -13.453 14.361 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.708 -12.615 12.869 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.826 -15.472 13.164 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.959 -14.234 14.051 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.110 -13.542 12.200 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.398 -13.347 11.328 1.00 0.00 H new ATOM 0 HE ARG A 28 1.263 -15.728 10.668 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.598 -14.258 12.125 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.717 -15.398 11.370 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.198 -17.170 9.662 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.930 -17.036 9.984 1.00 0.00 H new ATOM 480 N LYS A 29 3.569 -16.568 12.207 1.00 0.00 N ATOM 481 CA LYS A 29 3.600 -18.006 12.425 1.00 0.00 C ATOM 482 C LYS A 29 4.627 -18.645 11.495 1.00 0.00 C ATOM 483 O LYS A 29 5.001 -19.806 11.666 1.00 0.00 O ATOM 484 CB LYS A 29 2.206 -18.627 12.231 1.00 0.00 C ATOM 485 CG LYS A 29 1.466 -18.162 10.989 1.00 0.00 C ATOM 486 CD LYS A 29 1.855 -18.956 9.752 1.00 0.00 C ATOM 487 CE LYS A 29 1.358 -20.393 9.823 1.00 0.00 C ATOM 488 NZ LYS A 29 -0.129 -20.469 9.869 1.00 0.00 N ATOM 0 H LYS A 29 3.040 -16.281 11.383 1.00 0.00 H new ATOM 0 HA LYS A 29 3.896 -18.199 13.456 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.310 -19.711 12.190 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.597 -18.398 13.106 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.392 -18.253 11.153 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.674 -17.105 10.820 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.444 -18.473 8.866 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.940 -18.951 9.643 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.722 -20.946 8.957 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.773 -20.877 10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -0.433 -21.442 9.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.461 -20.196 10.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.532 -19.822 9.161 1.00 0.00 H new ATOM 502 N VAL A 30 5.076 -17.870 10.506 1.00 0.00 N ATOM 503 CA VAL A 30 6.085 -18.334 9.556 1.00 0.00 C ATOM 504 C VAL A 30 7.479 -17.842 9.974 1.00 0.00 C ATOM 505 O VAL A 30 8.049 -18.346 10.942 1.00 0.00 O ATOM 506 CB VAL A 30 5.770 -17.858 8.124 1.00 0.00 C ATOM 507 CG1 VAL A 30 6.700 -18.503 7.123 1.00 0.00 C ATOM 508 CG2 VAL A 30 4.332 -18.147 7.761 1.00 0.00 C ATOM 0 H VAL A 30 4.755 -16.916 10.343 1.00 0.00 H new ATOM 0 HA VAL A 30 6.070 -19.424 9.564 1.00 0.00 H new ATOM 0 HB VAL A 30 5.923 -16.779 8.094 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.457 -18.151 6.121 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.730 -18.238 7.361 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.585 -19.586 7.165 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.136 -17.801 6.746 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.150 -19.220 7.820 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.670 -17.628 8.455 1.00 0.00 H new ATOM 518 N ARG A 31 8.030 -16.861 9.248 1.00 0.00 N ATOM 519 CA ARG A 31 9.341 -16.307 9.586 1.00 0.00 C ATOM 520 C ARG A 31 9.188 -14.939 10.244 1.00 0.00 C ATOM 521 O ARG A 31 8.196 -14.246 10.025 1.00 0.00 O ATOM 522 CB ARG A 31 10.257 -16.241 8.364 1.00 0.00 C ATOM 523 CG ARG A 31 9.760 -15.357 7.244 1.00 0.00 C ATOM 524 CD ARG A 31 10.914 -14.905 6.377 1.00 0.00 C ATOM 525 NE ARG A 31 11.426 -15.981 5.533 1.00 0.00 N ATOM 526 CZ ARG A 31 12.363 -15.809 4.606 1.00 0.00 C ATOM 527 NH1 ARG A 31 12.883 -14.607 4.399 1.00 0.00 N ATOM 528 NH2 ARG A 31 12.784 -16.839 3.885 1.00 0.00 N ATOM 0 H ARG A 31 7.590 -16.439 8.430 1.00 0.00 H new ATOM 0 HA ARG A 31 9.816 -16.978 10.302 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.237 -15.884 8.681 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.395 -17.250 7.977 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.033 -15.899 6.639 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.246 -14.489 7.658 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.590 -14.075 5.748 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.717 -14.530 7.011 1.00 0.00 H new ATOM 0 HE ARG A 31 11.043 -16.918 5.662 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.564 -13.811 4.952 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.602 -14.478 3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.389 -17.766 4.041 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.503 -16.704 3.174 1.00 0.00 H new ATOM 542 N GLY A 32 10.168 -14.547 11.059 1.00 0.00 N ATOM 543 CA GLY A 32 10.071 -13.273 11.752 1.00 0.00 C ATOM 544 C GLY A 32 11.162 -12.269 11.403 1.00 0.00 C ATOM 545 O GLY A 32 11.802 -11.729 12.305 1.00 0.00 O ATOM 0 H GLY A 32 11.016 -15.081 11.249 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.102 -12.827 11.528 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.097 -13.457 12.826 1.00 0.00 H new ATOM 549 N PRO A 33 11.407 -11.992 10.108 1.00 0.00 N ATOM 550 CA PRO A 33 12.414 -11.004 9.699 1.00 0.00 C ATOM 551 C PRO A 33 11.972 -9.584 10.053 1.00 0.00 C ATOM 552 O PRO A 33 10.801 -9.356 10.350 1.00 0.00 O ATOM 553 CB PRO A 33 12.473 -11.173 8.178 1.00 0.00 C ATOM 554 CG PRO A 33 11.129 -11.703 7.818 1.00 0.00 C ATOM 555 CD PRO A 33 10.755 -12.619 8.944 1.00 0.00 C ATOM 0 HA PRO A 33 13.373 -11.153 10.194 1.00 0.00 H new ATOM 0 HB2 PRO A 33 12.674 -10.225 7.679 1.00 0.00 H new ATOM 0 HB3 PRO A 33 13.265 -11.862 7.884 1.00 0.00 H new ATOM 0 HG2 PRO A 33 10.404 -10.897 7.709 1.00 0.00 H new ATOM 0 HG3 PRO A 33 11.157 -12.237 6.868 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.674 -12.682 9.072 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.116 -13.634 8.776 1.00 0.00 H new ATOM 563 N PRO A 34 12.896 -8.606 10.039 1.00 0.00 N ATOM 564 CA PRO A 34 12.557 -7.214 10.349 1.00 0.00 C ATOM 565 C PRO A 34 11.712 -6.582 9.247 1.00 0.00 C ATOM 566 O PRO A 34 12.232 -5.886 8.376 1.00 0.00 O ATOM 567 CB PRO A 34 13.921 -6.526 10.444 1.00 0.00 C ATOM 568 CG PRO A 34 14.826 -7.359 9.604 1.00 0.00 C ATOM 569 CD PRO A 34 14.328 -8.774 9.728 1.00 0.00 C ATOM 0 HA PRO A 34 11.964 -7.124 11.259 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.873 -5.501 10.077 1.00 0.00 H new ATOM 0 HB3 PRO A 34 14.270 -6.480 11.476 1.00 0.00 H new ATOM 0 HG2 PRO A 34 14.807 -7.029 8.565 1.00 0.00 H new ATOM 0 HG3 PRO A 34 15.858 -7.278 9.945 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.476 -9.334 8.805 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.850 -9.316 10.517 1.00 0.00 H new ATOM 577 N VAL A 35 10.403 -6.831 9.291 1.00 0.00 N ATOM 578 CA VAL A 35 9.491 -6.299 8.282 1.00 0.00 C ATOM 579 C VAL A 35 8.315 -5.556 8.914 1.00 0.00 C ATOM 580 O VAL A 35 7.226 -6.108 9.070 1.00 0.00 O ATOM 581 CB VAL A 35 8.947 -7.423 7.379 1.00 0.00 C ATOM 582 CG1 VAL A 35 8.194 -6.844 6.190 1.00 0.00 C ATOM 583 CG2 VAL A 35 10.075 -8.331 6.913 1.00 0.00 C ATOM 0 H VAL A 35 9.953 -7.395 10.012 1.00 0.00 H new ATOM 0 HA VAL A 35 10.068 -5.596 7.682 1.00 0.00 H new ATOM 0 HB VAL A 35 8.248 -8.021 7.964 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.819 -7.656 5.567 1.00 0.00 H new ATOM 0 HG12 VAL A 35 7.357 -6.244 6.547 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.866 -6.217 5.604 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.670 -9.118 6.277 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.803 -7.747 6.349 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.562 -8.780 7.779 1.00 0.00 H new ATOM 593 N SER A 36 8.543 -4.300 9.271 1.00 0.00 N ATOM 594 CA SER A 36 7.509 -3.464 9.867 1.00 0.00 C ATOM 595 C SER A 36 7.486 -2.115 9.167 1.00 0.00 C ATOM 596 O SER A 36 8.156 -1.172 9.589 1.00 0.00 O ATOM 597 CB SER A 36 7.761 -3.281 11.366 1.00 0.00 C ATOM 598 OG SER A 36 9.057 -2.760 11.606 1.00 0.00 O ATOM 0 H SER A 36 9.443 -3.834 9.157 1.00 0.00 H new ATOM 0 HA SER A 36 6.542 -3.952 9.744 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.012 -2.608 11.784 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.650 -4.238 11.876 1.00 0.00 H new ATOM 0 HG SER A 36 9.204 -1.975 11.038 1.00 0.00 H new ATOM 604 N CYS A 37 6.712 -2.028 8.090 1.00 0.00 N ATOM 605 CA CYS A 37 6.637 -0.802 7.311 1.00 0.00 C ATOM 606 C CYS A 37 5.234 -0.540 6.778 1.00 0.00 C ATOM 607 O CYS A 37 4.870 -0.998 5.696 1.00 0.00 O ATOM 608 CB CYS A 37 7.625 -0.864 6.150 1.00 0.00 C ATOM 609 SG CYS A 37 7.246 -2.128 4.880 1.00 0.00 S ATOM 0 H CYS A 37 6.131 -2.790 7.740 1.00 0.00 H new ATOM 0 HA CYS A 37 6.894 0.022 7.977 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.660 0.114 5.669 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.620 -1.059 6.549 1.00 0.00 H new ATOM 614 N ILE A 38 4.451 0.210 7.533 1.00 0.00 N ATOM 615 CA ILE A 38 3.098 0.531 7.118 1.00 0.00 C ATOM 616 C ILE A 38 2.691 1.922 7.578 1.00 0.00 C ATOM 617 O ILE A 38 2.342 2.777 6.765 1.00 0.00 O ATOM 618 CB ILE A 38 2.094 -0.515 7.635 1.00 0.00 C ATOM 619 CG1 ILE A 38 2.580 -1.110 8.961 1.00 0.00 C ATOM 620 CG2 ILE A 38 1.896 -1.607 6.596 1.00 0.00 C ATOM 621 CD1 ILE A 38 1.554 -1.988 9.648 1.00 0.00 C ATOM 0 H ILE A 38 4.727 0.606 8.432 1.00 0.00 H new ATOM 0 HA ILE A 38 3.083 0.514 6.028 1.00 0.00 H new ATOM 0 HB ILE A 38 1.135 -0.027 7.811 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.481 -1.695 8.778 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.858 -0.298 9.633 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.184 -2.342 6.972 1.00 0.00 H new ATOM 0 HG22 ILE A 38 1.512 -1.168 5.675 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.850 -2.095 6.395 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.970 -2.373 10.579 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.660 -1.403 9.864 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.293 -2.821 8.996 1.00 0.00 H new ATOM 633 N LYS A 39 2.749 2.146 8.882 1.00 0.00 N ATOM 634 CA LYS A 39 2.392 3.444 9.448 1.00 0.00 C ATOM 635 C LYS A 39 3.631 4.135 10.002 1.00 0.00 C ATOM 636 O LYS A 39 3.569 4.848 11.004 1.00 0.00 O ATOM 637 CB LYS A 39 1.331 3.299 10.546 1.00 0.00 C ATOM 638 CG LYS A 39 1.793 2.503 11.759 1.00 0.00 C ATOM 639 CD LYS A 39 1.538 1.016 11.587 1.00 0.00 C ATOM 640 CE LYS A 39 0.056 0.689 11.683 1.00 0.00 C ATOM 641 NZ LYS A 39 -0.514 1.084 13.001 1.00 0.00 N ATOM 0 H LYS A 39 3.039 1.450 9.569 1.00 0.00 H new ATOM 0 HA LYS A 39 1.970 4.055 8.650 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.024 4.293 10.873 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.450 2.817 10.123 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.857 2.673 11.922 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.274 2.861 12.648 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.922 0.690 10.620 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.084 0.462 12.350 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.482 1.203 10.886 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.091 -0.380 11.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.431 0.614 13.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.137 0.800 13.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.647 2.115 13.027 1.00 0.00 H new ATOM 655 N ARG A 40 4.757 3.918 9.331 1.00 0.00 N ATOM 656 CA ARG A 40 6.022 4.507 9.747 1.00 0.00 C ATOM 657 C ARG A 40 6.212 5.874 9.104 1.00 0.00 C ATOM 658 O ARG A 40 5.293 6.419 8.495 1.00 0.00 O ATOM 659 CB ARG A 40 7.189 3.590 9.369 1.00 0.00 C ATOM 660 CG ARG A 40 6.817 2.118 9.299 1.00 0.00 C ATOM 661 CD ARG A 40 6.350 1.587 10.646 1.00 0.00 C ATOM 662 NE ARG A 40 7.384 1.715 11.671 1.00 0.00 N ATOM 663 CZ ARG A 40 7.141 1.667 12.978 1.00 0.00 C ATOM 664 NH1 ARG A 40 5.905 1.477 13.420 1.00 0.00 N ATOM 665 NH2 ARG A 40 8.135 1.807 13.844 1.00 0.00 N ATOM 0 H ARG A 40 4.818 3.337 8.495 1.00 0.00 H new ATOM 0 HA ARG A 40 6.002 4.627 10.830 1.00 0.00 H new ATOM 0 HB2 ARG A 40 7.585 3.901 8.402 1.00 0.00 H new ATOM 0 HB3 ARG A 40 7.990 3.718 10.097 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.028 1.978 8.560 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.678 1.542 8.960 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.458 2.129 10.960 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.067 0.539 10.545 1.00 0.00 H new ATOM 0 HE ARG A 40 8.348 1.849 11.366 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.138 1.367 12.757 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.722 1.441 14.423 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.087 1.952 13.508 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.947 1.770 14.846 1.00 0.00 H new ATOM 679 N ASP A 41 7.411 6.422 9.247 1.00 0.00 N ATOM 680 CA ASP A 41 7.729 7.725 8.688 1.00 0.00 C ATOM 681 C ASP A 41 9.189 7.752 8.265 1.00 0.00 C ATOM 682 O ASP A 41 9.752 8.806 7.971 1.00 0.00 O ATOM 683 CB ASP A 41 7.443 8.823 9.712 1.00 0.00 C ATOM 684 CG ASP A 41 7.609 10.215 9.136 1.00 0.00 C ATOM 685 OD1 ASP A 41 6.715 10.659 8.385 1.00 0.00 O ATOM 686 OD2 ASP A 41 8.637 10.862 9.434 1.00 0.00 O ATOM 0 H ASP A 41 8.182 5.980 9.748 1.00 0.00 H new ATOM 0 HA ASP A 41 7.104 7.906 7.813 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.426 8.708 10.088 1.00 0.00 H new ATOM 0 HB3 ASP A 41 8.113 8.704 10.564 1.00 0.00 H new ATOM 691 N SER A 42 9.788 6.569 8.241 1.00 0.00 N ATOM 692 CA SER A 42 11.178 6.413 7.864 1.00 0.00 C ATOM 693 C SER A 42 11.414 6.977 6.470 1.00 0.00 C ATOM 694 O SER A 42 10.515 6.960 5.629 1.00 0.00 O ATOM 695 CB SER A 42 11.557 4.930 7.903 1.00 0.00 C ATOM 696 OG SER A 42 12.958 4.750 7.797 1.00 0.00 O ATOM 0 H SER A 42 9.321 5.695 8.483 1.00 0.00 H new ATOM 0 HA SER A 42 11.802 6.962 8.570 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.201 4.487 8.833 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.059 4.404 7.088 1.00 0.00 H new ATOM 0 HG SER A 42 13.168 3.793 7.827 1.00 0.00 H new ATOM 702 N PRO A 43 12.623 7.497 6.206 1.00 0.00 N ATOM 703 CA PRO A 43 12.966 8.055 4.897 1.00 0.00 C ATOM 704 C PRO A 43 13.085 6.974 3.827 1.00 0.00 C ATOM 705 O PRO A 43 13.769 7.158 2.820 1.00 0.00 O ATOM 706 CB PRO A 43 14.323 8.722 5.138 1.00 0.00 C ATOM 707 CG PRO A 43 14.907 7.979 6.288 1.00 0.00 C ATOM 708 CD PRO A 43 13.744 7.589 7.158 1.00 0.00 C ATOM 0 HA PRO A 43 12.202 8.740 4.530 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.961 8.653 4.257 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.209 9.782 5.367 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.453 7.099 5.948 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.614 8.601 6.837 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.921 6.640 7.664 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.554 8.332 7.932 1.00 0.00 H new ATOM 716 N ILE A 44 12.413 5.843 4.051 1.00 0.00 N ATOM 717 CA ILE A 44 12.450 4.735 3.102 1.00 0.00 C ATOM 718 C ILE A 44 11.037 4.317 2.695 1.00 0.00 C ATOM 719 O ILE A 44 10.828 3.232 2.150 1.00 0.00 O ATOM 720 CB ILE A 44 13.192 3.515 3.691 1.00 0.00 C ATOM 721 CG1 ILE A 44 14.401 3.971 4.516 1.00 0.00 C ATOM 722 CG2 ILE A 44 13.636 2.577 2.576 1.00 0.00 C ATOM 723 CD1 ILE A 44 15.110 2.841 5.233 1.00 0.00 C ATOM 0 H ILE A 44 11.840 5.673 4.878 1.00 0.00 H new ATOM 0 HA ILE A 44 12.990 5.085 2.222 1.00 0.00 H new ATOM 0 HB ILE A 44 12.508 2.977 4.347 1.00 0.00 H new ATOM 0 HG12 ILE A 44 15.110 4.473 3.858 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.072 4.706 5.251 1.00 0.00 H new ATOM 0 HG21 ILE A 44 14.158 1.722 3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.763 2.229 2.024 1.00 0.00 H new ATOM 0 HG23 ILE A 44 14.306 3.108 1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.954 3.240 5.796 1.00 0.00 H new ATOM 0 HD12 ILE A 44 14.416 2.352 5.917 1.00 0.00 H new ATOM 0 HD13 ILE A 44 15.471 2.116 4.503 1.00 0.00 H new ATOM 735 N GLN A 45 10.066 5.187 2.963 1.00 0.00 N ATOM 736 CA GLN A 45 8.674 4.906 2.626 1.00 0.00 C ATOM 737 C GLN A 45 8.015 6.107 1.952 1.00 0.00 C ATOM 738 O GLN A 45 7.531 6.009 0.825 1.00 0.00 O ATOM 739 CB GLN A 45 7.894 4.525 3.884 1.00 0.00 C ATOM 740 CG GLN A 45 8.310 3.190 4.477 1.00 0.00 C ATOM 741 CD GLN A 45 7.778 2.982 5.882 1.00 0.00 C ATOM 742 OE1 GLN A 45 8.383 2.275 6.687 1.00 0.00 O ATOM 743 NE2 GLN A 45 6.643 3.603 6.185 1.00 0.00 N ATOM 0 H GLN A 45 10.218 6.090 3.412 1.00 0.00 H new ATOM 0 HA GLN A 45 8.661 4.071 1.925 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.028 5.304 4.634 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.831 4.492 3.646 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.953 2.385 3.835 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.398 3.127 4.492 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.175 4.180 5.486 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.240 3.503 7.117 1.00 0.00 H new ATOM 752 N CYS A 46 8.002 7.238 2.650 1.00 0.00 N ATOM 753 CA CYS A 46 7.395 8.456 2.125 1.00 0.00 C ATOM 754 C CYS A 46 8.199 9.005 0.951 1.00 0.00 C ATOM 755 O CYS A 46 7.635 9.394 -0.073 1.00 0.00 O ATOM 756 CB CYS A 46 7.293 9.511 3.228 1.00 0.00 C ATOM 757 SG CYS A 46 6.379 11.016 2.748 1.00 0.00 S ATOM 0 H CYS A 46 8.405 7.336 3.582 1.00 0.00 H new ATOM 0 HA CYS A 46 6.394 8.211 1.770 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.806 9.066 4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.299 9.794 3.537 1.00 0.00 H new