USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 45 GLN :FLIP amide:sc= -3.26! C(o=-4.2!,f=-3.3!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc=-0.00843 F(o=-1.1,f=-0.0084) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN :FLIP amide:sc= -1.53! C(o=-2.1!,f=-1.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 24 GLN : amide:sc= -3.25! C(o=-3.2!,f=-7.9!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.198 F(o=-1.9!,f=-0.2) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= -0.119 (180deg=-0.674) USER MOD Single : A 36 SER OG : rot 43:sc= 0.578 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 48 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.290 2.974 11.216 1.00 0.00 N ATOM 2 CA GLY A 1 5.445 3.456 12.024 1.00 0.00 C ATOM 3 C GLY A 1 6.321 4.430 11.263 1.00 0.00 C ATOM 4 O GLY A 1 6.366 5.617 11.585 1.00 0.00 O ATOM 0 H1 GLY A 1 3.723 2.311 11.782 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.700 3.783 10.937 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.640 2.491 10.364 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.075 3.937 12.930 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.045 2.602 12.339 1.00 0.00 H new ATOM 10 N ARG A 2 7.018 3.927 10.249 1.00 0.00 N ATOM 11 CA ARG A 2 7.900 4.758 9.438 1.00 0.00 C ATOM 12 C ARG A 2 7.112 5.508 8.369 1.00 0.00 C ATOM 13 O ARG A 2 6.739 4.938 7.344 1.00 0.00 O ATOM 14 CB ARG A 2 8.986 3.902 8.781 1.00 0.00 C ATOM 15 CG ARG A 2 10.128 3.534 9.717 1.00 0.00 C ATOM 16 CD ARG A 2 9.674 2.595 10.825 1.00 0.00 C ATOM 17 NE ARG A 2 10.758 2.285 11.754 1.00 0.00 N ATOM 18 CZ ARG A 2 10.632 1.454 12.785 1.00 0.00 C ATOM 19 NH1 ARG A 2 9.475 0.850 13.018 1.00 0.00 N ATOM 20 NH2 ARG A 2 11.666 1.227 13.584 1.00 0.00 N ATOM 0 H ARG A 2 6.989 2.947 9.969 1.00 0.00 H new ATOM 0 HA ARG A 2 8.372 5.488 10.095 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.533 2.987 8.399 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.390 4.440 7.924 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.927 3.062 9.146 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.543 4.441 10.157 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.847 3.050 11.371 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.296 1.671 10.386 1.00 0.00 H new ATOM 0 HE ARG A 2 11.663 2.731 11.604 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.678 1.022 12.406 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.382 0.213 13.810 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.558 1.690 13.408 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.569 0.590 14.375 1.00 0.00 H new ATOM 34 N ARG A 3 6.860 6.790 8.618 1.00 0.00 N ATOM 35 CA ARG A 3 6.119 7.622 7.677 1.00 0.00 C ATOM 36 C ARG A 3 7.045 8.170 6.596 1.00 0.00 C ATOM 37 O ARG A 3 8.057 8.803 6.895 1.00 0.00 O ATOM 38 CB ARG A 3 5.434 8.776 8.412 1.00 0.00 C ATOM 39 CG ARG A 3 4.502 8.326 9.527 1.00 0.00 C ATOM 40 CD ARG A 3 3.337 7.511 8.989 1.00 0.00 C ATOM 41 NE ARG A 3 2.405 7.123 10.044 1.00 0.00 N ATOM 42 CZ ARG A 3 1.693 6.001 10.023 1.00 0.00 C ATOM 43 NH1 ARG A 3 1.811 5.156 9.007 1.00 0.00 N ATOM 44 NH2 ARG A 3 0.862 5.723 11.018 1.00 0.00 N ATOM 0 H ARG A 3 7.159 7.275 9.464 1.00 0.00 H new ATOM 0 HA ARG A 3 5.358 7.003 7.202 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.197 9.431 8.831 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.867 9.367 7.693 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.060 7.731 10.250 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.122 9.199 10.058 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.807 8.091 8.233 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.718 6.617 8.495 1.00 0.00 H new ATOM 0 HE ARG A 3 2.294 7.748 10.842 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.449 5.367 8.240 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.264 4.295 8.993 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.769 6.371 11.801 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.316 4.862 11.001 1.00 0.00 H new ATOM 58 N ARG A 4 6.691 7.922 5.340 1.00 0.00 N ATOM 59 CA ARG A 4 7.489 8.391 4.213 1.00 0.00 C ATOM 60 C ARG A 4 7.060 9.790 3.787 1.00 0.00 C ATOM 61 O ARG A 4 5.975 10.253 4.141 1.00 0.00 O ATOM 62 CB ARG A 4 7.360 7.423 3.035 1.00 0.00 C ATOM 63 CG ARG A 4 5.938 7.277 2.522 1.00 0.00 C ATOM 64 CD ARG A 4 5.870 6.332 1.335 1.00 0.00 C ATOM 65 NE ARG A 4 4.509 6.187 0.827 1.00 0.00 N ATOM 66 CZ ARG A 4 4.201 5.501 -0.269 1.00 0.00 C ATOM 67 NH1 ARG A 4 5.153 4.902 -0.971 1.00 0.00 N ATOM 68 NH2 ARG A 4 2.938 5.413 -0.663 1.00 0.00 N ATOM 0 H ARG A 4 5.856 7.399 5.076 1.00 0.00 H new ATOM 0 HA ARG A 4 8.531 8.432 4.529 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.998 7.767 2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.731 6.444 3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.298 6.905 3.322 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.552 8.255 2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.516 6.703 0.539 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.254 5.355 1.628 1.00 0.00 H new ATOM 0 HE ARG A 4 3.752 6.637 1.342 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.126 4.967 -0.670 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.913 4.376 -1.812 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.203 5.872 -0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.702 4.887 -1.504 1.00 0.00 H new ATOM 82 N ARG A 5 7.918 10.458 3.023 1.00 0.00 N ATOM 83 CA ARG A 5 7.630 11.807 2.547 1.00 0.00 C ATOM 84 C ARG A 5 7.315 11.803 1.056 1.00 0.00 C ATOM 85 O ARG A 5 7.941 11.080 0.280 1.00 0.00 O ATOM 86 CB ARG A 5 8.818 12.730 2.825 1.00 0.00 C ATOM 87 CG ARG A 5 9.266 12.721 4.277 1.00 0.00 C ATOM 88 CD ARG A 5 10.427 13.675 4.506 1.00 0.00 C ATOM 89 NE ARG A 5 10.948 13.582 5.867 1.00 0.00 N ATOM 90 CZ ARG A 5 11.900 14.375 6.350 1.00 0.00 C ATOM 91 NH1 ARG A 5 12.430 15.323 5.587 1.00 0.00 N ATOM 92 NH2 ARG A 5 12.322 14.221 7.597 1.00 0.00 N ATOM 0 H ARG A 5 8.819 10.087 2.720 1.00 0.00 H new ATOM 0 HA ARG A 5 6.756 12.176 3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.655 12.432 2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.551 13.748 2.542 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.431 13.002 4.919 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.561 11.711 4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 5 11.224 13.454 3.796 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.101 14.697 4.311 1.00 0.00 H new ATOM 0 HE ARG A 5 10.559 12.868 6.483 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.107 15.445 4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.160 15.930 5.961 1.00 0.00 H new ATOM 0 HH21 ARG A 5 11.917 13.494 8.187 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.052 14.829 7.967 1.00 0.00 H new ATOM 106 N SER A 6 6.338 12.613 0.661 1.00 0.00 N ATOM 107 CA SER A 6 5.937 12.705 -0.738 1.00 0.00 C ATOM 108 C SER A 6 6.873 13.631 -1.510 1.00 0.00 C ATOM 109 O SER A 6 6.686 14.847 -1.526 1.00 0.00 O ATOM 110 CB SER A 6 4.497 13.209 -0.844 1.00 0.00 C ATOM 111 OG SER A 6 3.602 12.336 -0.177 1.00 0.00 O ATOM 0 H SER A 6 5.809 13.216 1.291 1.00 0.00 H new ATOM 0 HA SER A 6 5.998 11.709 -1.176 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.425 14.208 -0.413 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.214 13.293 -1.893 1.00 0.00 H new ATOM 0 HG SER A 6 2.688 12.681 -0.257 1.00 0.00 H new ATOM 117 N VAL A 7 7.882 13.045 -2.149 1.00 0.00 N ATOM 118 CA VAL A 7 8.850 13.817 -2.923 1.00 0.00 C ATOM 119 C VAL A 7 8.301 14.126 -4.314 1.00 0.00 C ATOM 120 O VAL A 7 7.091 14.092 -4.533 1.00 0.00 O ATOM 121 CB VAL A 7 10.199 13.074 -3.049 1.00 0.00 C ATOM 122 CG1 VAL A 7 11.360 14.058 -2.980 1.00 0.00 C ATOM 123 CG2 VAL A 7 10.335 12.015 -1.964 1.00 0.00 C ATOM 0 H VAL A 7 8.051 12.039 -2.146 1.00 0.00 H new ATOM 0 HA VAL A 7 9.023 14.751 -2.388 1.00 0.00 H new ATOM 0 HB VAL A 7 10.224 12.576 -4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.302 13.517 -3.070 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.276 14.778 -3.794 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.334 14.585 -2.026 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.292 11.504 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.285 12.490 -0.984 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.525 11.292 -2.058 1.00 0.00 H new ATOM 133 N GLN A 8 9.194 14.431 -5.249 1.00 0.00 N ATOM 134 CA GLN A 8 8.793 14.763 -6.612 1.00 0.00 C ATOM 135 C GLN A 8 8.981 13.582 -7.564 1.00 0.00 C ATOM 136 O GLN A 8 9.563 13.731 -8.639 1.00 0.00 O ATOM 137 CB GLN A 8 9.596 15.963 -7.112 1.00 0.00 C ATOM 138 CG GLN A 8 11.100 15.757 -7.042 1.00 0.00 C ATOM 139 CD GLN A 8 11.882 16.966 -7.519 1.00 0.00 C ATOM 140 OE1 GLN A 8 11.326 18.153 -7.312 1.00 0.00 O flip ATOM 141 NE2 GLN A 8 12.977 16.833 -8.067 1.00 0.00 N flip ATOM 0 H GLN A 8 10.201 14.455 -5.088 1.00 0.00 H new ATOM 0 HA GLN A 8 7.732 15.010 -6.594 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.314 16.175 -8.143 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.329 16.840 -6.522 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.383 15.529 -6.014 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.372 14.892 -7.647 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.368 15.901 -8.206 1.00 0.00 H new ATOM 0 HE22 GLN A 8 13.493 17.655 -8.382 1.00 0.00 H new ATOM 150 N TRP A 9 8.487 12.409 -7.173 1.00 0.00 N ATOM 151 CA TRP A 9 8.608 11.224 -8.017 1.00 0.00 C ATOM 152 C TRP A 9 7.393 10.305 -7.893 1.00 0.00 C ATOM 153 O TRP A 9 6.389 10.663 -7.275 1.00 0.00 O ATOM 154 CB TRP A 9 9.907 10.458 -7.725 1.00 0.00 C ATOM 155 CG TRP A 9 10.104 10.041 -6.294 1.00 0.00 C ATOM 156 CD1 TRP A 9 9.360 10.401 -5.206 1.00 0.00 C ATOM 157 CD2 TRP A 9 11.135 9.177 -5.802 1.00 0.00 C ATOM 158 NE1 TRP A 9 9.868 9.814 -4.072 1.00 0.00 N ATOM 159 CE2 TRP A 9 10.956 9.057 -4.413 1.00 0.00 C ATOM 160 CE3 TRP A 9 12.193 8.492 -6.406 1.00 0.00 C ATOM 161 CZ2 TRP A 9 11.794 8.280 -3.617 1.00 0.00 C ATOM 162 CZ3 TRP A 9 13.025 7.720 -5.616 1.00 0.00 C ATOM 163 CH2 TRP A 9 12.821 7.619 -4.234 1.00 0.00 C ATOM 0 H TRP A 9 8.005 12.255 -6.288 1.00 0.00 H new ATOM 0 HA TRP A 9 8.647 11.574 -9.049 1.00 0.00 H new ATOM 0 HB2 TRP A 9 9.931 9.567 -8.352 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.750 11.081 -8.023 1.00 0.00 H new ATOM 0 HD1 TRP A 9 8.499 11.052 -5.233 1.00 0.00 H new ATOM 0 HE1 TRP A 9 9.495 9.925 -3.129 1.00 0.00 H new ATOM 0 HE3 TRP A 9 12.358 8.564 -7.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.639 8.202 -2.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 13.846 7.186 -6.072 1.00 0.00 H new ATOM 0 HH2 TRP A 9 13.487 7.007 -3.644 1.00 0.00 H new ATOM 174 N CYS A 10 7.495 9.121 -8.491 1.00 0.00 N ATOM 175 CA CYS A 10 6.404 8.146 -8.492 1.00 0.00 C ATOM 176 C CYS A 10 5.965 7.742 -7.085 1.00 0.00 C ATOM 177 O CYS A 10 4.814 7.350 -6.885 1.00 0.00 O ATOM 178 CB CYS A 10 6.830 6.904 -9.271 1.00 0.00 C ATOM 179 SG CYS A 10 5.503 5.682 -9.516 1.00 0.00 S ATOM 0 H CYS A 10 8.331 8.810 -8.986 1.00 0.00 H new ATOM 0 HA CYS A 10 5.548 8.624 -8.969 1.00 0.00 H new ATOM 0 HB2 CYS A 10 7.208 7.213 -10.246 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.656 6.425 -8.745 1.00 0.00 H new ATOM 184 N ALA A 11 6.871 7.830 -6.116 1.00 0.00 N ATOM 185 CA ALA A 11 6.554 7.451 -4.738 1.00 0.00 C ATOM 186 C ALA A 11 5.249 8.084 -4.262 1.00 0.00 C ATOM 187 O ALA A 11 4.578 7.550 -3.378 1.00 0.00 O ATOM 188 CB ALA A 11 7.693 7.824 -3.805 1.00 0.00 C ATOM 0 H ALA A 11 7.827 8.158 -6.255 1.00 0.00 H new ATOM 0 HA ALA A 11 6.423 6.369 -4.720 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.438 7.534 -2.786 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.601 7.305 -4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.859 8.901 -3.845 1.00 0.00 H new ATOM 194 N VAL A 12 4.893 9.224 -4.847 1.00 0.00 N ATOM 195 CA VAL A 12 3.662 9.918 -4.478 1.00 0.00 C ATOM 196 C VAL A 12 2.435 9.095 -4.858 1.00 0.00 C ATOM 197 O VAL A 12 1.518 8.924 -4.056 1.00 0.00 O ATOM 198 CB VAL A 12 3.572 11.301 -5.150 1.00 0.00 C ATOM 199 CG1 VAL A 12 2.329 12.045 -4.685 1.00 0.00 C ATOM 200 CG2 VAL A 12 4.825 12.114 -4.866 1.00 0.00 C ATOM 0 H VAL A 12 5.437 9.686 -5.576 1.00 0.00 H new ATOM 0 HA VAL A 12 3.685 10.053 -3.397 1.00 0.00 H new ATOM 0 HB VAL A 12 3.496 11.155 -6.227 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.285 13.019 -5.172 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.441 11.469 -4.945 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.369 12.181 -3.604 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.744 13.088 -5.349 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.934 12.250 -3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.696 11.588 -5.256 1.00 0.00 H new ATOM 210 N SER A 13 2.424 8.590 -6.089 1.00 0.00 N ATOM 211 CA SER A 13 1.310 7.782 -6.577 1.00 0.00 C ATOM 212 C SER A 13 1.695 6.307 -6.629 1.00 0.00 C ATOM 213 O SER A 13 1.996 5.769 -7.696 1.00 0.00 O ATOM 214 CB SER A 13 0.873 8.260 -7.964 1.00 0.00 C ATOM 215 OG SER A 13 0.456 9.613 -7.929 1.00 0.00 O ATOM 0 H SER A 13 3.174 8.726 -6.767 1.00 0.00 H new ATOM 0 HA SER A 13 0.476 7.898 -5.885 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.698 8.149 -8.667 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.058 7.634 -8.328 1.00 0.00 H new ATOM 0 HG SER A 13 0.184 9.895 -8.827 1.00 0.00 H new ATOM 221 N GLN A 14 1.685 5.658 -5.469 1.00 0.00 N ATOM 222 CA GLN A 14 2.037 4.244 -5.377 1.00 0.00 C ATOM 223 C GLN A 14 1.021 3.483 -4.523 1.00 0.00 C ATOM 224 O GLN A 14 1.122 3.470 -3.295 1.00 0.00 O ATOM 225 CB GLN A 14 3.439 4.093 -4.783 1.00 0.00 C ATOM 226 CG GLN A 14 3.894 2.649 -4.649 1.00 0.00 C ATOM 227 CD GLN A 14 5.351 2.532 -4.238 1.00 0.00 C ATOM 228 OE1 GLN A 14 6.168 3.489 -4.663 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 5.739 1.587 -3.549 1.00 0.00 N flip ATOM 0 H GLN A 14 1.437 6.089 -4.578 1.00 0.00 H new ATOM 0 HA GLN A 14 2.024 3.821 -6.381 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.149 4.632 -5.410 1.00 0.00 H new ATOM 0 HB3 GLN A 14 3.460 4.564 -3.800 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.271 2.142 -3.912 1.00 0.00 H new ATOM 0 HG3 GLN A 14 3.746 2.136 -5.599 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.078 0.873 -3.244 1.00 0.00 H new ATOM 0 HE22 GLN A 14 6.722 1.519 -3.284 1.00 0.00 H new ATOM 238 N PRO A 15 0.021 2.842 -5.160 1.00 0.00 N ATOM 239 CA PRO A 15 -1.010 2.081 -4.448 1.00 0.00 C ATOM 240 C PRO A 15 -0.523 0.700 -4.011 1.00 0.00 C ATOM 241 O PRO A 15 -1.199 -0.305 -4.235 1.00 0.00 O ATOM 242 CB PRO A 15 -2.118 1.952 -5.491 1.00 0.00 C ATOM 243 CG PRO A 15 -1.397 1.928 -6.794 1.00 0.00 C ATOM 244 CD PRO A 15 -0.192 2.815 -6.623 1.00 0.00 C ATOM 0 HA PRO A 15 -1.320 2.571 -3.525 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.700 1.043 -5.342 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.814 2.789 -5.437 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.099 0.913 -7.056 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.036 2.290 -7.599 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.677 2.415 -7.146 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.371 3.814 -7.020 1.00 0.00 H new ATOM 252 N GLU A 16 0.651 0.660 -3.385 1.00 0.00 N ATOM 253 CA GLU A 16 1.232 -0.594 -2.913 1.00 0.00 C ATOM 254 C GLU A 16 1.402 -1.588 -4.058 1.00 0.00 C ATOM 255 O GLU A 16 1.029 -2.755 -3.943 1.00 0.00 O ATOM 256 CB GLU A 16 0.363 -1.206 -1.812 1.00 0.00 C ATOM 257 CG GLU A 16 0.219 -0.319 -0.587 1.00 0.00 C ATOM 258 CD GLU A 16 -0.603 -0.968 0.509 1.00 0.00 C ATOM 259 OE1 GLU A 16 -0.015 -1.683 1.348 1.00 0.00 O ATOM 260 OE2 GLU A 16 -1.834 -0.759 0.531 1.00 0.00 O ATOM 0 H GLU A 16 1.220 1.484 -3.193 1.00 0.00 H new ATOM 0 HA GLU A 16 2.218 -0.372 -2.504 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -0.627 -1.416 -2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.793 -2.161 -1.510 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.209 -0.078 -0.199 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.248 0.622 -0.877 1.00 0.00 H new ATOM 267 N ALA A 17 1.969 -1.114 -5.163 1.00 0.00 N ATOM 268 CA ALA A 17 2.192 -1.959 -6.331 1.00 0.00 C ATOM 269 C ALA A 17 3.680 -2.232 -6.532 1.00 0.00 C ATOM 270 O ALA A 17 4.105 -2.638 -7.613 1.00 0.00 O ATOM 271 CB ALA A 17 1.600 -1.307 -7.572 1.00 0.00 C ATOM 0 H ALA A 17 2.282 -0.150 -5.274 1.00 0.00 H new ATOM 0 HA ALA A 17 1.693 -2.913 -6.162 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.773 -1.947 -8.437 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.528 -1.167 -7.433 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.074 -0.339 -7.736 1.00 0.00 H new ATOM 277 N THR A 18 4.462 -2.010 -5.481 1.00 0.00 N ATOM 278 CA THR A 18 5.903 -2.229 -5.539 1.00 0.00 C ATOM 279 C THR A 18 6.369 -3.127 -4.397 1.00 0.00 C ATOM 280 O THR A 18 7.278 -3.941 -4.567 1.00 0.00 O ATOM 281 CB THR A 18 6.676 -0.897 -5.484 1.00 0.00 C ATOM 282 OG1 THR A 18 6.337 -0.087 -6.616 1.00 0.00 O ATOM 283 CG2 THR A 18 8.181 -1.136 -5.460 1.00 0.00 C ATOM 0 H THR A 18 4.122 -1.678 -4.578 1.00 0.00 H new ATOM 0 HA THR A 18 6.112 -2.720 -6.489 1.00 0.00 H new ATOM 0 HB THR A 18 6.394 -0.381 -4.566 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.831 0.758 -6.573 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.701 -0.179 -5.421 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.442 -1.726 -4.582 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.478 -1.674 -6.360 1.00 0.00 H new ATOM 291 N LYS A 19 5.741 -2.976 -3.234 1.00 0.00 N ATOM 292 CA LYS A 19 6.096 -3.775 -2.065 1.00 0.00 C ATOM 293 C LYS A 19 5.944 -5.264 -2.351 1.00 0.00 C ATOM 294 O LYS A 19 6.610 -6.089 -1.728 1.00 0.00 O ATOM 295 CB LYS A 19 5.233 -3.390 -0.864 1.00 0.00 C ATOM 296 CG LYS A 19 5.411 -4.316 0.332 1.00 0.00 C ATOM 297 CD LYS A 19 4.238 -5.276 0.480 1.00 0.00 C ATOM 298 CE LYS A 19 2.956 -4.544 0.852 1.00 0.00 C ATOM 299 NZ LYS A 19 1.781 -5.459 0.885 1.00 0.00 N ATOM 0 H LYS A 19 4.985 -2.309 -3.076 1.00 0.00 H new ATOM 0 HA LYS A 19 7.141 -3.570 -1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.476 -2.371 -0.564 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.185 -3.393 -1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.334 -4.884 0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.512 -3.722 1.240 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.090 -5.817 -0.455 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.469 -6.018 1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.077 -4.074 1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.773 -3.745 0.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.929 -4.921 1.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.649 -5.889 -0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.943 -6.207 1.589 1.00 0.00 H new ATOM 313 N CYS A 20 5.060 -5.597 -3.292 1.00 0.00 N ATOM 314 CA CYS A 20 4.817 -6.990 -3.662 1.00 0.00 C ATOM 315 C CYS A 20 6.135 -7.729 -3.850 1.00 0.00 C ATOM 316 O CYS A 20 6.722 -7.702 -4.931 1.00 0.00 O ATOM 317 CB CYS A 20 3.995 -7.063 -4.952 1.00 0.00 C ATOM 318 SG CYS A 20 3.010 -8.588 -5.126 1.00 0.00 S ATOM 0 H CYS A 20 4.501 -4.920 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 20 4.257 -7.465 -2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.325 -6.204 -4.991 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.669 -6.980 -5.804 1.00 0.00 H new ATOM 323 N PHE A 21 6.612 -8.367 -2.786 1.00 0.00 N ATOM 324 CA PHE A 21 7.863 -9.102 -2.852 1.00 0.00 C ATOM 325 C PHE A 21 7.828 -10.334 -1.945 1.00 0.00 C ATOM 326 O PHE A 21 7.993 -11.460 -2.417 1.00 0.00 O ATOM 327 CB PHE A 21 9.032 -8.157 -2.540 1.00 0.00 C ATOM 328 CG PHE A 21 9.649 -8.290 -1.173 1.00 0.00 C ATOM 329 CD1 PHE A 21 9.173 -7.539 -0.109 1.00 0.00 C ATOM 330 CD2 PHE A 21 10.714 -9.153 -0.956 1.00 0.00 C ATOM 331 CE1 PHE A 21 9.744 -7.648 1.145 1.00 0.00 C ATOM 332 CE2 PHE A 21 11.289 -9.263 0.295 1.00 0.00 C ATOM 333 CZ PHE A 21 10.803 -8.510 1.347 1.00 0.00 C ATOM 0 H PHE A 21 6.153 -8.388 -1.876 1.00 0.00 H new ATOM 0 HA PHE A 21 8.010 -9.482 -3.863 1.00 0.00 H new ATOM 0 HB2 PHE A 21 9.811 -8.319 -3.285 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.684 -7.131 -2.660 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.346 -6.861 -0.262 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.097 -9.745 -1.774 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.362 -7.059 1.966 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.118 -9.937 0.451 1.00 0.00 H new ATOM 0 HZ PHE A 21 11.251 -8.596 2.326 1.00 0.00 H new ATOM 343 N GLN A 22 7.615 -10.125 -0.649 1.00 0.00 N ATOM 344 CA GLN A 22 7.529 -11.233 0.293 1.00 0.00 C ATOM 345 C GLN A 22 6.536 -10.926 1.394 1.00 0.00 C ATOM 346 O GLN A 22 6.705 -9.991 2.177 1.00 0.00 O ATOM 347 CB GLN A 22 8.876 -11.588 0.906 1.00 0.00 C ATOM 348 CG GLN A 22 8.786 -12.745 1.898 1.00 0.00 C ATOM 349 CD GLN A 22 10.089 -13.510 2.026 1.00 0.00 C ATOM 350 OE1 GLN A 22 11.172 -12.946 1.868 1.00 0.00 O ATOM 351 NE2 GLN A 22 9.989 -14.802 2.313 1.00 0.00 N ATOM 0 H GLN A 22 7.499 -9.202 -0.230 1.00 0.00 H new ATOM 0 HA GLN A 22 7.188 -12.096 -0.279 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.574 -11.850 0.111 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.282 -10.712 1.412 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.499 -12.358 2.876 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.998 -13.428 1.582 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.070 -15.228 2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.831 -15.369 2.411 1.00 0.00 H new ATOM 360 N TRP A 23 5.505 -11.735 1.432 1.00 0.00 N ATOM 361 CA TRP A 23 4.440 -11.618 2.401 1.00 0.00 C ATOM 362 C TRP A 23 4.257 -12.967 3.078 1.00 0.00 C ATOM 363 O TRP A 23 4.823 -13.230 4.140 1.00 0.00 O ATOM 364 CB TRP A 23 3.162 -11.193 1.669 1.00 0.00 C ATOM 365 CG TRP A 23 3.429 -10.837 0.237 1.00 0.00 C ATOM 366 CD1 TRP A 23 3.424 -9.599 -0.329 1.00 0.00 C ATOM 367 CD2 TRP A 23 3.776 -11.747 -0.801 1.00 0.00 C ATOM 368 NE1 TRP A 23 3.743 -9.687 -1.663 1.00 0.00 N ATOM 369 CE2 TRP A 23 3.958 -11.001 -1.977 1.00 0.00 C ATOM 370 CE3 TRP A 23 3.948 -13.126 -0.843 1.00 0.00 C ATOM 371 CZ2 TRP A 23 4.304 -11.596 -3.183 1.00 0.00 C ATOM 372 CZ3 TRP A 23 4.294 -13.710 -2.035 1.00 0.00 C ATOM 373 CH2 TRP A 23 4.468 -12.951 -3.193 1.00 0.00 C ATOM 0 H TRP A 23 5.379 -12.508 0.778 1.00 0.00 H new ATOM 0 HA TRP A 23 4.674 -10.872 3.160 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.433 -12.002 1.712 1.00 0.00 H new ATOM 0 HB3 TRP A 23 2.719 -10.338 2.179 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.202 -8.681 0.194 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.809 -8.902 -2.312 1.00 0.00 H new ATOM 0 HE3 TRP A 23 3.812 -13.725 0.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 4.438 -11.009 -4.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 4.435 -14.780 -2.078 1.00 0.00 H new ATOM 0 HH2 TRP A 23 4.738 -13.445 -4.115 1.00 0.00 H new ATOM 384 N GLN A 24 3.461 -13.817 2.448 1.00 0.00 N ATOM 385 CA GLN A 24 3.222 -15.161 2.937 1.00 0.00 C ATOM 386 C GLN A 24 2.987 -16.098 1.759 1.00 0.00 C ATOM 387 O GLN A 24 2.562 -15.660 0.691 1.00 0.00 O ATOM 388 CB GLN A 24 2.026 -15.192 3.881 1.00 0.00 C ATOM 389 CG GLN A 24 0.761 -14.661 3.245 1.00 0.00 C ATOM 390 CD GLN A 24 -0.497 -15.228 3.874 1.00 0.00 C ATOM 391 OE1 GLN A 24 -0.511 -16.364 4.349 1.00 0.00 O ATOM 392 NE2 GLN A 24 -1.563 -14.437 3.881 1.00 0.00 N ATOM 0 H GLN A 24 2.965 -13.593 1.586 1.00 0.00 H new ATOM 0 HA GLN A 24 4.099 -15.491 3.493 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.858 -16.217 4.213 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.255 -14.603 4.769 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.746 -13.574 3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.768 -14.898 2.181 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.507 -13.502 3.476 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.438 -14.764 4.291 1.00 0.00 H new ATOM 401 N ARG A 25 3.272 -17.374 1.952 1.00 0.00 N ATOM 402 CA ARG A 25 3.074 -18.378 0.906 1.00 0.00 C ATOM 403 C ARG A 25 1.704 -18.240 0.265 1.00 0.00 C ATOM 404 O ARG A 25 1.525 -18.515 -0.921 1.00 0.00 O ATOM 405 CB ARG A 25 3.185 -19.783 1.489 1.00 0.00 C ATOM 406 CG ARG A 25 4.235 -19.911 2.566 1.00 0.00 C ATOM 407 CD ARG A 25 3.602 -20.130 3.931 1.00 0.00 C ATOM 408 NE ARG A 25 2.682 -19.053 4.304 1.00 0.00 N ATOM 409 CZ ARG A 25 2.176 -18.917 5.527 1.00 0.00 C ATOM 410 NH1 ARG A 25 2.494 -19.785 6.479 1.00 0.00 N ATOM 411 NH2 ARG A 25 1.350 -17.916 5.799 1.00 0.00 N ATOM 0 H ARG A 25 3.643 -17.747 2.826 1.00 0.00 H new ATOM 0 HA ARG A 25 3.847 -18.217 0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.218 -20.074 1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.414 -20.483 0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.899 -20.744 2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.849 -19.010 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.064 -21.078 3.930 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.387 -20.209 4.683 1.00 0.00 H new ATOM 0 HE ARG A 25 2.416 -18.374 3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.127 -20.558 6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.105 -19.679 7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.101 -17.248 5.070 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.964 -17.814 6.737 1.00 0.00 H new ATOM 425 N ASN A 26 0.742 -17.813 1.069 1.00 0.00 N ATOM 426 CA ASN A 26 -0.630 -17.659 0.613 1.00 0.00 C ATOM 427 C ASN A 26 -1.184 -16.279 0.961 1.00 0.00 C ATOM 428 O ASN A 26 -2.193 -16.162 1.658 1.00 0.00 O ATOM 429 CB ASN A 26 -1.495 -18.745 1.250 1.00 0.00 C ATOM 430 CG ASN A 26 -1.213 -20.129 0.691 1.00 0.00 C ATOM 431 OD1 ASN A 26 -0.520 -20.186 -0.440 1.00 0.00 O flip ATOM 432 ND2 ASN A 26 -1.598 -21.137 1.283 1.00 0.00 N flip ATOM 0 H ASN A 26 0.889 -17.566 2.048 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.647 -17.757 -0.472 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.326 -18.752 2.327 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.546 -18.503 1.094 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.128 -21.048 2.150 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.387 -22.061 0.907 1.00 0.00 H new ATOM 439 N MET A 27 -0.523 -15.237 0.469 1.00 0.00 N ATOM 440 CA MET A 27 -0.952 -13.867 0.728 1.00 0.00 C ATOM 441 C MET A 27 -2.204 -13.529 -0.072 1.00 0.00 C ATOM 442 O MET A 27 -3.322 -13.606 0.439 1.00 0.00 O ATOM 443 CB MET A 27 0.171 -12.885 0.386 1.00 0.00 C ATOM 444 CG MET A 27 -0.164 -11.436 0.703 1.00 0.00 C ATOM 445 SD MET A 27 -0.350 -11.134 2.471 1.00 0.00 S ATOM 446 CE MET A 27 -0.556 -9.355 2.491 1.00 0.00 C ATOM 0 H MET A 27 0.312 -15.315 -0.111 1.00 0.00 H new ATOM 0 HA MET A 27 -1.188 -13.780 1.789 1.00 0.00 H new ATOM 0 HB2 MET A 27 1.069 -13.169 0.935 1.00 0.00 H new ATOM 0 HB3 MET A 27 0.405 -12.970 -0.675 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.622 -10.791 0.309 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.087 -11.161 0.193 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.683 -9.015 3.519 1.00 0.00 H new ATOM 0 HE2 MET A 27 0.326 -8.882 2.059 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.436 -9.084 1.908 1.00 0.00 H new ATOM 456 N ARG A 28 -2.003 -13.154 -1.328 1.00 0.00 N ATOM 457 CA ARG A 28 -3.099 -12.811 -2.216 1.00 0.00 C ATOM 458 C ARG A 28 -2.995 -13.625 -3.495 1.00 0.00 C ATOM 459 O ARG A 28 -1.905 -13.809 -4.033 1.00 0.00 O ATOM 460 CB ARG A 28 -3.084 -11.316 -2.542 1.00 0.00 C ATOM 461 CG ARG A 28 -4.270 -10.867 -3.383 1.00 0.00 C ATOM 462 CD ARG A 28 -4.200 -9.382 -3.703 1.00 0.00 C ATOM 463 NE ARG A 28 -5.343 -8.939 -4.498 1.00 0.00 N ATOM 464 CZ ARG A 28 -5.344 -7.835 -5.240 1.00 0.00 C ATOM 465 NH1 ARG A 28 -4.266 -7.065 -5.295 1.00 0.00 N ATOM 466 NH2 ARG A 28 -6.427 -7.500 -5.929 1.00 0.00 N ATOM 0 H ARG A 28 -1.080 -13.080 -1.756 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.039 -13.042 -1.716 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.073 -10.749 -1.611 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.162 -11.077 -3.071 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.296 -11.439 -4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.196 -11.082 -2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.162 -8.812 -2.774 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.278 -9.171 -4.245 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.189 -9.509 -4.483 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.431 -7.318 -4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.272 -6.219 -5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.259 -8.089 -5.890 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.428 -6.653 -6.498 1.00 0.00 H new ATOM 480 N LYS A 29 -4.129 -14.119 -3.967 1.00 0.00 N ATOM 481 CA LYS A 29 -4.167 -14.921 -5.181 1.00 0.00 C ATOM 482 C LYS A 29 -3.912 -14.061 -6.416 1.00 0.00 C ATOM 483 O LYS A 29 -4.815 -13.809 -7.215 1.00 0.00 O ATOM 484 CB LYS A 29 -5.509 -15.640 -5.289 1.00 0.00 C ATOM 485 CG LYS A 29 -5.782 -16.567 -4.116 1.00 0.00 C ATOM 486 CD LYS A 29 -6.010 -17.995 -4.574 1.00 0.00 C ATOM 487 CE LYS A 29 -6.621 -18.841 -3.469 1.00 0.00 C ATOM 488 NZ LYS A 29 -7.945 -18.313 -3.036 1.00 0.00 N ATOM 0 H LYS A 29 -5.038 -13.978 -3.527 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.373 -15.666 -5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.307 -14.900 -5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.533 -16.216 -6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.941 -16.536 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.657 -16.215 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.668 -17.999 -5.443 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -5.063 -18.433 -4.889 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.735 -19.867 -3.818 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.944 -18.868 -2.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.503 -19.081 -2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.805 -17.558 -2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.452 -17.931 -3.859 1.00 0.00 H new ATOM 502 N VAL A 30 -2.666 -13.614 -6.557 1.00 0.00 N ATOM 503 CA VAL A 30 -2.256 -12.786 -7.685 1.00 0.00 C ATOM 504 C VAL A 30 -2.097 -13.628 -8.942 1.00 0.00 C ATOM 505 O VAL A 30 -2.695 -14.698 -9.061 1.00 0.00 O ATOM 506 CB VAL A 30 -0.929 -12.058 -7.378 1.00 0.00 C ATOM 507 CG1 VAL A 30 -1.106 -11.087 -6.220 1.00 0.00 C ATOM 508 CG2 VAL A 30 0.177 -13.059 -7.071 1.00 0.00 C ATOM 0 H VAL A 30 -1.917 -13.815 -5.895 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.036 -12.043 -7.852 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.640 -11.490 -8.262 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.160 -10.584 -6.019 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.863 -10.347 -6.479 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.422 -11.634 -5.332 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.103 -12.524 -6.858 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.104 -13.658 -6.205 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.325 -13.712 -7.931 1.00 0.00 H new ATOM 518 N ARG A 31 -1.299 -13.132 -9.879 1.00 0.00 N ATOM 519 CA ARG A 31 -1.043 -13.841 -11.132 1.00 0.00 C ATOM 520 C ARG A 31 -0.798 -15.323 -10.865 1.00 0.00 C ATOM 521 O ARG A 31 -1.171 -16.182 -11.665 1.00 0.00 O ATOM 522 CB ARG A 31 0.175 -13.244 -11.840 1.00 0.00 C ATOM 523 CG ARG A 31 0.103 -11.735 -12.018 1.00 0.00 C ATOM 524 CD ARG A 31 1.403 -11.180 -12.579 1.00 0.00 C ATOM 525 NE ARG A 31 1.718 -11.739 -13.891 1.00 0.00 N ATOM 526 CZ ARG A 31 2.957 -11.909 -14.344 1.00 0.00 C ATOM 527 NH1 ARG A 31 3.996 -11.565 -13.593 1.00 0.00 N ATOM 528 NH2 ARG A 31 3.159 -12.424 -15.550 1.00 0.00 N ATOM 0 H ARG A 31 -0.815 -12.238 -9.797 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.920 -13.733 -11.771 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.071 -13.491 -11.271 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.280 -13.711 -12.819 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.720 -11.485 -12.687 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.112 -11.264 -11.059 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.330 -10.095 -12.656 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.217 -11.397 -11.888 1.00 0.00 H new ATOM 0 HE ARG A 31 0.943 -12.015 -14.495 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.846 -11.169 -12.665 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.945 -11.697 -13.944 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.364 -12.690 -16.131 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.110 -12.554 -15.896 1.00 0.00 H new ATOM 542 N GLY A 32 -0.166 -15.607 -9.732 1.00 0.00 N ATOM 543 CA GLY A 32 0.119 -16.978 -9.358 1.00 0.00 C ATOM 544 C GLY A 32 0.031 -17.189 -7.856 1.00 0.00 C ATOM 545 O GLY A 32 -0.748 -16.517 -7.181 1.00 0.00 O ATOM 0 H GLY A 32 0.155 -14.907 -9.063 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.583 -17.644 -9.859 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.117 -17.248 -9.704 1.00 0.00 H new ATOM 549 N PRO A 33 0.822 -18.123 -7.300 1.00 0.00 N ATOM 550 CA PRO A 33 0.831 -18.405 -5.870 1.00 0.00 C ATOM 551 C PRO A 33 1.828 -17.519 -5.121 1.00 0.00 C ATOM 552 O PRO A 33 2.996 -17.444 -5.502 1.00 0.00 O ATOM 553 CB PRO A 33 1.279 -19.862 -5.828 1.00 0.00 C ATOM 554 CG PRO A 33 2.202 -20.005 -6.994 1.00 0.00 C ATOM 555 CD PRO A 33 1.772 -18.986 -8.025 1.00 0.00 C ATOM 0 HA PRO A 33 -0.132 -18.218 -5.395 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.785 -20.095 -4.891 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.430 -20.541 -5.909 1.00 0.00 H new ATOM 0 HG2 PRO A 33 3.235 -19.835 -6.691 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.152 -21.014 -7.404 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.622 -18.416 -8.401 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.302 -19.463 -8.885 1.00 0.00 H new ATOM 563 N PRO A 34 1.384 -16.826 -4.053 1.00 0.00 N ATOM 564 CA PRO A 34 2.256 -15.954 -3.261 1.00 0.00 C ATOM 565 C PRO A 34 3.588 -16.609 -2.915 1.00 0.00 C ATOM 566 O PRO A 34 3.674 -17.459 -2.028 1.00 0.00 O ATOM 567 CB PRO A 34 1.436 -15.680 -2.011 1.00 0.00 C ATOM 568 CG PRO A 34 0.034 -15.730 -2.496 1.00 0.00 C ATOM 569 CD PRO A 34 0.004 -16.825 -3.530 1.00 0.00 C ATOM 0 HA PRO A 34 2.534 -15.051 -3.805 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.620 -16.427 -1.239 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.676 -14.709 -1.579 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -0.656 -15.942 -1.680 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.266 -14.775 -2.927 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.262 -17.787 -3.092 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.725 -16.620 -4.314 1.00 0.00 H new ATOM 577 N VAL A 35 4.622 -16.189 -3.634 1.00 0.00 N ATOM 578 CA VAL A 35 5.976 -16.694 -3.441 1.00 0.00 C ATOM 579 C VAL A 35 6.985 -15.584 -3.726 1.00 0.00 C ATOM 580 O VAL A 35 7.713 -15.141 -2.837 1.00 0.00 O ATOM 581 CB VAL A 35 6.273 -17.902 -4.354 1.00 0.00 C ATOM 582 CG1 VAL A 35 7.725 -18.335 -4.220 1.00 0.00 C ATOM 583 CG2 VAL A 35 5.341 -19.060 -4.035 1.00 0.00 C ATOM 0 H VAL A 35 4.545 -15.487 -4.370 1.00 0.00 H new ATOM 0 HA VAL A 35 6.062 -17.024 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 35 6.100 -17.596 -5.386 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.912 -19.188 -4.872 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.378 -17.510 -4.505 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.927 -18.618 -3.187 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.568 -19.901 -4.690 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.478 -19.362 -2.997 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.308 -18.749 -4.189 1.00 0.00 H new ATOM 593 N SER A 36 7.015 -15.146 -4.982 1.00 0.00 N ATOM 594 CA SER A 36 7.912 -14.080 -5.417 1.00 0.00 C ATOM 595 C SER A 36 7.239 -13.228 -6.489 1.00 0.00 C ATOM 596 O SER A 36 7.210 -13.600 -7.662 1.00 0.00 O ATOM 597 CB SER A 36 9.216 -14.661 -5.963 1.00 0.00 C ATOM 598 OG SER A 36 8.964 -15.608 -6.987 1.00 0.00 O ATOM 0 H SER A 36 6.421 -15.518 -5.723 1.00 0.00 H new ATOM 0 HA SER A 36 8.141 -13.455 -4.554 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.841 -13.857 -6.353 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.773 -15.135 -5.155 1.00 0.00 H new ATOM 0 HG SER A 36 8.259 -15.270 -7.579 1.00 0.00 H new ATOM 604 N CYS A 37 6.698 -12.085 -6.077 1.00 0.00 N ATOM 605 CA CYS A 37 6.023 -11.182 -7.000 1.00 0.00 C ATOM 606 C CYS A 37 6.988 -10.691 -8.069 1.00 0.00 C ATOM 607 O CYS A 37 6.859 -11.034 -9.244 1.00 0.00 O ATOM 608 CB CYS A 37 5.450 -9.986 -6.242 1.00 0.00 C ATOM 609 SG CYS A 37 3.784 -9.484 -6.776 1.00 0.00 S ATOM 0 H CYS A 37 6.715 -11.763 -5.109 1.00 0.00 H new ATOM 0 HA CYS A 37 5.211 -11.728 -7.480 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.421 -10.225 -5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.126 -9.139 -6.359 1.00 0.00 H new ATOM 614 N ILE A 38 7.954 -9.881 -7.650 1.00 0.00 N ATOM 615 CA ILE A 38 8.946 -9.340 -8.566 1.00 0.00 C ATOM 616 C ILE A 38 10.362 -9.571 -8.048 1.00 0.00 C ATOM 617 O ILE A 38 10.730 -9.079 -6.980 1.00 0.00 O ATOM 618 CB ILE A 38 8.733 -7.833 -8.789 1.00 0.00 C ATOM 619 CG1 ILE A 38 7.271 -7.553 -9.147 1.00 0.00 C ATOM 620 CG2 ILE A 38 9.664 -7.329 -9.881 1.00 0.00 C ATOM 621 CD1 ILE A 38 6.928 -6.079 -9.191 1.00 0.00 C ATOM 0 H ILE A 38 8.070 -9.586 -6.681 1.00 0.00 H new ATOM 0 HA ILE A 38 8.822 -9.864 -9.513 1.00 0.00 H new ATOM 0 HB ILE A 38 8.967 -7.301 -7.867 1.00 0.00 H new ATOM 0 HG12 ILE A 38 7.052 -7.997 -10.118 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.627 -8.046 -8.419 1.00 0.00 H new ATOM 0 HG21 ILE A 38 9.505 -6.261 -10.031 1.00 0.00 H new ATOM 0 HG22 ILE A 38 10.699 -7.504 -9.586 1.00 0.00 H new ATOM 0 HG23 ILE A 38 9.457 -7.860 -10.810 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.876 -5.958 -9.451 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.114 -5.633 -8.214 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.546 -5.584 -9.940 1.00 0.00 H new ATOM 633 N LYS A 39 11.151 -10.318 -8.812 1.00 0.00 N ATOM 634 CA LYS A 39 12.529 -10.611 -8.435 1.00 0.00 C ATOM 635 C LYS A 39 13.509 -9.987 -9.424 1.00 0.00 C ATOM 636 O LYS A 39 14.685 -10.348 -9.462 1.00 0.00 O ATOM 637 CB LYS A 39 12.750 -12.122 -8.357 1.00 0.00 C ATOM 638 CG LYS A 39 12.141 -12.883 -9.519 1.00 0.00 C ATOM 639 CD LYS A 39 12.092 -14.374 -9.240 1.00 0.00 C ATOM 640 CE LYS A 39 10.978 -15.039 -10.025 1.00 0.00 C ATOM 641 NZ LYS A 39 11.270 -15.080 -11.484 1.00 0.00 N ATOM 0 H LYS A 39 10.860 -10.732 -9.697 1.00 0.00 H new ATOM 0 HA LYS A 39 12.711 -10.176 -7.452 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.821 -12.323 -8.322 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.325 -12.496 -7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.133 -12.514 -9.709 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.724 -12.699 -10.422 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.048 -14.828 -9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.941 -14.543 -8.174 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.831 -16.054 -9.656 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.045 -14.501 -9.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.483 -15.542 -11.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.385 -14.111 -11.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.146 -15.616 -11.648 1.00 0.00 H new ATOM 655 N ARG A 40 13.012 -9.046 -10.222 1.00 0.00 N ATOM 656 CA ARG A 40 13.837 -8.366 -11.214 1.00 0.00 C ATOM 657 C ARG A 40 14.401 -7.064 -10.655 1.00 0.00 C ATOM 658 O ARG A 40 15.560 -6.726 -10.892 1.00 0.00 O ATOM 659 CB ARG A 40 13.015 -8.079 -12.473 1.00 0.00 C ATOM 660 CG ARG A 40 12.499 -9.333 -13.159 1.00 0.00 C ATOM 661 CD ARG A 40 11.538 -8.994 -14.288 1.00 0.00 C ATOM 662 NE ARG A 40 10.333 -8.331 -13.800 1.00 0.00 N ATOM 663 CZ ARG A 40 9.361 -7.887 -14.593 1.00 0.00 C ATOM 664 NH1 ARG A 40 9.458 -8.027 -15.908 1.00 0.00 N ATOM 665 NH2 ARG A 40 8.293 -7.301 -14.070 1.00 0.00 N ATOM 0 H ARG A 40 12.040 -8.737 -10.200 1.00 0.00 H new ATOM 0 HA ARG A 40 14.671 -9.020 -11.469 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.169 -7.445 -12.208 1.00 0.00 H new ATOM 0 HB3 ARG A 40 13.628 -7.515 -13.177 1.00 0.00 H new ATOM 0 HG2 ARG A 40 13.339 -9.905 -13.554 1.00 0.00 H new ATOM 0 HG3 ARG A 40 11.996 -9.968 -12.429 1.00 0.00 H new ATOM 0 HD2 ARG A 40 12.040 -8.349 -15.010 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.261 -9.907 -14.815 1.00 0.00 H new ATOM 0 HE ARG A 40 10.230 -8.200 -12.794 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.279 -8.476 -16.314 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.712 -7.686 -16.514 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.216 -7.190 -13.059 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.548 -6.961 -14.679 1.00 0.00 H new ATOM 679 N ASP A 41 13.572 -6.338 -9.911 1.00 0.00 N ATOM 680 CA ASP A 41 13.983 -5.072 -9.316 1.00 0.00 C ATOM 681 C ASP A 41 13.642 -5.031 -7.831 1.00 0.00 C ATOM 682 O ASP A 41 12.513 -5.320 -7.434 1.00 0.00 O ATOM 683 CB ASP A 41 13.306 -3.906 -10.038 1.00 0.00 C ATOM 684 CG ASP A 41 11.807 -4.098 -10.166 1.00 0.00 C ATOM 685 OD1 ASP A 41 11.092 -3.873 -9.167 1.00 0.00 O ATOM 686 OD2 ASP A 41 11.349 -4.477 -11.265 1.00 0.00 O ATOM 0 H ASP A 41 12.610 -6.606 -9.706 1.00 0.00 H new ATOM 0 HA ASP A 41 15.064 -4.982 -9.423 1.00 0.00 H new ATOM 0 HB2 ASP A 41 13.506 -2.981 -9.497 1.00 0.00 H new ATOM 0 HB3 ASP A 41 13.742 -3.795 -11.031 1.00 0.00 H new ATOM 691 N SER A 42 14.629 -4.674 -7.014 1.00 0.00 N ATOM 692 CA SER A 42 14.436 -4.594 -5.570 1.00 0.00 C ATOM 693 C SER A 42 14.057 -3.174 -5.133 1.00 0.00 C ATOM 694 O SER A 42 13.092 -2.992 -4.391 1.00 0.00 O ATOM 695 CB SER A 42 15.697 -5.055 -4.833 1.00 0.00 C ATOM 696 OG SER A 42 16.037 -6.384 -5.185 1.00 0.00 O ATOM 0 H SER A 42 15.570 -4.436 -7.327 1.00 0.00 H new ATOM 0 HA SER A 42 13.611 -5.258 -5.310 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.526 -4.389 -5.073 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.537 -4.990 -3.757 1.00 0.00 H new ATOM 0 HG SER A 42 16.846 -6.653 -4.702 1.00 0.00 H new ATOM 702 N PRO A 43 14.806 -2.142 -5.582 1.00 0.00 N ATOM 703 CA PRO A 43 14.524 -0.756 -5.222 1.00 0.00 C ATOM 704 C PRO A 43 13.518 -0.106 -6.167 1.00 0.00 C ATOM 705 O PRO A 43 12.807 -0.797 -6.897 1.00 0.00 O ATOM 706 CB PRO A 43 15.893 -0.099 -5.354 1.00 0.00 C ATOM 707 CG PRO A 43 16.556 -0.839 -6.469 1.00 0.00 C ATOM 708 CD PRO A 43 15.983 -2.237 -6.470 1.00 0.00 C ATOM 0 HA PRO A 43 14.076 -0.660 -4.233 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.803 0.963 -5.581 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.463 -0.181 -4.429 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.372 -0.346 -7.423 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.636 -0.865 -6.327 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.701 -2.552 -7.475 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.705 -2.965 -6.099 1.00 0.00 H new ATOM 716 N ILE A 44 13.461 1.223 -6.148 1.00 0.00 N ATOM 717 CA ILE A 44 12.545 1.962 -7.010 1.00 0.00 C ATOM 718 C ILE A 44 12.714 1.545 -8.468 1.00 0.00 C ATOM 719 O ILE A 44 13.836 1.395 -8.953 1.00 0.00 O ATOM 720 CB ILE A 44 12.764 3.484 -6.889 1.00 0.00 C ATOM 721 CG1 ILE A 44 12.627 3.931 -5.428 1.00 0.00 C ATOM 722 CG2 ILE A 44 11.783 4.237 -7.778 1.00 0.00 C ATOM 723 CD1 ILE A 44 11.255 3.677 -4.835 1.00 0.00 C ATOM 0 H ILE A 44 14.038 1.809 -5.545 1.00 0.00 H new ATOM 0 HA ILE A 44 11.533 1.724 -6.681 1.00 0.00 H new ATOM 0 HB ILE A 44 13.775 3.716 -7.224 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.374 3.411 -4.828 1.00 0.00 H new ATOM 0 HG13 ILE A 44 12.849 4.996 -5.362 1.00 0.00 H new ATOM 0 HG21 ILE A 44 11.952 5.309 -7.680 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.931 3.940 -8.816 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.763 4.001 -7.475 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.237 4.020 -3.800 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.504 4.219 -5.410 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.036 2.610 -4.868 1.00 0.00 H new ATOM 735 N GLN A 45 11.595 1.356 -9.160 1.00 0.00 N ATOM 736 CA GLN A 45 11.623 0.951 -10.561 1.00 0.00 C ATOM 737 C GLN A 45 10.492 1.608 -11.345 1.00 0.00 C ATOM 738 O GLN A 45 10.190 1.205 -12.469 1.00 0.00 O ATOM 739 CB GLN A 45 11.517 -0.573 -10.672 1.00 0.00 C ATOM 740 CG GLN A 45 10.141 -1.125 -10.328 1.00 0.00 C ATOM 741 CD GLN A 45 9.742 -0.856 -8.890 1.00 0.00 C ATOM 742 OE1 GLN A 45 9.079 0.272 -8.661 1.00 0.00 O flip ATOM 743 NE2 GLN A 45 10.023 -1.654 -7.997 1.00 0.00 N flip ATOM 0 H GLN A 45 10.659 1.477 -8.774 1.00 0.00 H new ATOM 0 HA GLN A 45 12.571 1.278 -10.988 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.773 -0.872 -11.689 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.255 -1.027 -10.011 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.400 -0.683 -10.994 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.130 -2.200 -10.508 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.534 -2.509 -8.219 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.745 -1.461 -7.035 1.00 0.00 H new ATOM 752 N CYS A 46 9.868 2.620 -10.750 1.00 0.00 N ATOM 753 CA CYS A 46 8.767 3.322 -11.401 1.00 0.00 C ATOM 754 C CYS A 46 9.293 4.332 -12.420 1.00 0.00 C ATOM 755 O CYS A 46 9.308 4.061 -13.620 1.00 0.00 O ATOM 756 CB CYS A 46 7.893 4.025 -10.364 1.00 0.00 C ATOM 757 SG CYS A 46 6.238 4.483 -10.977 1.00 0.00 S ATOM 0 H CYS A 46 10.105 2.971 -9.822 1.00 0.00 H new ATOM 0 HA CYS A 46 8.161 2.585 -11.928 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.781 3.374 -9.497 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.405 4.925 -10.023 1.00 0.00 H new ATOM 762 N ILE A 47 9.722 5.496 -11.937 1.00 0.00 N ATOM 763 CA ILE A 47 10.250 6.535 -12.814 1.00 0.00 C ATOM 764 C ILE A 47 11.776 6.588 -12.747 1.00 0.00 C ATOM 765 O ILE A 47 12.461 6.157 -13.673 1.00 0.00 O ATOM 766 CB ILE A 47 9.673 7.920 -12.457 1.00 0.00 C ATOM 767 CG1 ILE A 47 8.147 7.902 -12.581 1.00 0.00 C ATOM 768 CG2 ILE A 47 10.272 8.993 -13.356 1.00 0.00 C ATOM 769 CD1 ILE A 47 7.482 9.183 -12.121 1.00 0.00 C ATOM 0 H ILE A 47 9.714 5.742 -10.947 1.00 0.00 H new ATOM 0 HA ILE A 47 9.946 6.280 -13.829 1.00 0.00 H new ATOM 0 HB ILE A 47 9.935 8.154 -11.425 1.00 0.00 H new ATOM 0 HG12 ILE A 47 7.878 7.717 -13.621 1.00 0.00 H new ATOM 0 HG13 ILE A 47 7.754 7.070 -11.997 1.00 0.00 H new ATOM 0 HG21 ILE A 47 9.854 9.964 -13.091 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.354 9.015 -13.225 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.037 8.769 -14.396 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.402 9.095 -12.239 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.719 9.360 -11.072 1.00 0.00 H new ATOM 0 HD13 ILE A 47 7.846 10.017 -12.721 1.00 0.00 H new ATOM 781 N GLN A 48 12.299 7.121 -11.646 1.00 0.00 N ATOM 782 CA GLN A 48 13.743 7.228 -11.458 1.00 0.00 C ATOM 783 C GLN A 48 14.135 6.865 -10.029 1.00 0.00 C ATOM 784 O GLN A 48 13.277 6.677 -9.168 1.00 0.00 O ATOM 785 CB GLN A 48 14.220 8.644 -11.787 1.00 0.00 C ATOM 786 CG GLN A 48 14.165 8.977 -13.270 1.00 0.00 C ATOM 787 CD GLN A 48 14.672 10.373 -13.575 1.00 0.00 C ATOM 788 OE1 GLN A 48 14.557 11.282 -12.754 1.00 0.00 O ATOM 789 NE2 GLN A 48 15.238 10.550 -14.764 1.00 0.00 N ATOM 0 H GLN A 48 11.745 7.485 -10.871 1.00 0.00 H new ATOM 0 HA GLN A 48 14.224 6.524 -12.137 1.00 0.00 H new ATOM 0 HB2 GLN A 48 13.608 9.361 -11.240 1.00 0.00 H new ATOM 0 HB3 GLN A 48 15.244 8.764 -11.434 1.00 0.00 H new ATOM 0 HG2 GLN A 48 14.759 8.250 -13.824 1.00 0.00 H new ATOM 0 HG3 GLN A 48 13.138 8.883 -13.622 1.00 0.00 H new ATOM 0 HE21 GLN A 48 15.313 9.768 -15.415 1.00 0.00 H new ATOM 0 HE22 GLN A 48 15.598 11.468 -15.026 1.00 0.00 H new ATOM 798 N ALA A 49 15.439 6.770 -9.786 1.00 0.00 N ATOM 799 CA ALA A 49 15.946 6.431 -8.462 1.00 0.00 C ATOM 800 C ALA A 49 16.987 7.445 -7.996 1.00 0.00 C ATOM 801 O ALA A 49 16.599 8.414 -7.309 1.00 0.00 O ATOM 802 CB ALA A 49 16.537 5.028 -8.470 1.00 0.00 C ATOM 803 OXT ALA A 49 18.179 7.262 -8.321 1.00 0.00 O ATOM 0 H ALA A 49 16.162 6.923 -10.489 1.00 0.00 H new ATOM 0 HA ALA A 49 15.112 6.459 -7.760 1.00 0.00 H new ATOM 0 HB1 ALA A 49 16.913 4.786 -7.476 1.00 0.00 H new ATOM 0 HB2 ALA A 49 15.767 4.310 -8.752 1.00 0.00 H new ATOM 0 HB3 ALA A 49 17.356 4.982 -9.188 1.00 0.00 H new TER 809 ALA A 49