USER MOD reduce.3.24.130724 H: found=0, std=0, add=408, rem=0, adj=11 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 14 GLN :FLIP amide:sc= -1.22 F(o=-4!,f=-2.3) USER MOD Set 1.2: A 45 GLN :FLIP amide:sc= -1.06 F(o=-4.3!,f=-2.3) USER MOD Single : A 1 GLY N :NH3+ -96:sc= 0.0525 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0377 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 42:sc= 0.771 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -136:sc= -0.109 (180deg=-0.582) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.271 X(o=0.27,f=-0.14) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0486 F(o=-1.6!,f=-0.049) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.043 (180deg=-0.284) USER MOD Single : A 36 SER OG : rot 180:sc= 0 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=-0.67) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.834 -7.932 2.643 1.00 0.00 N ATOM 2 CA GLY A 1 12.492 -6.797 3.545 1.00 0.00 C ATOM 3 C GLY A 1 11.466 -5.862 2.937 1.00 0.00 C ATOM 4 O GLY A 1 11.152 -5.960 1.750 1.00 0.00 O ATOM 0 H1 GLY A 1 12.262 -8.762 2.898 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.636 -7.664 1.658 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.843 -8.163 2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.109 -7.189 4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.397 -6.236 3.778 1.00 0.00 H new ATOM 10 N ARG A 2 10.942 -4.951 3.753 1.00 0.00 N ATOM 11 CA ARG A 2 9.944 -3.992 3.291 1.00 0.00 C ATOM 12 C ARG A 2 10.421 -2.562 3.519 1.00 0.00 C ATOM 13 O ARG A 2 9.645 -1.613 3.402 1.00 0.00 O ATOM 14 CB ARG A 2 8.615 -4.224 4.012 1.00 0.00 C ATOM 15 CG ARG A 2 8.056 -5.623 3.815 1.00 0.00 C ATOM 16 CD ARG A 2 6.719 -5.795 4.515 1.00 0.00 C ATOM 17 NE ARG A 2 6.191 -7.148 4.357 1.00 0.00 N ATOM 18 CZ ARG A 2 5.014 -7.543 4.833 1.00 0.00 C ATOM 19 NH1 ARG A 2 4.242 -6.689 5.492 1.00 0.00 N ATOM 20 NH2 ARG A 2 4.608 -8.791 4.649 1.00 0.00 N ATOM 0 H ARG A 2 11.192 -4.857 4.737 1.00 0.00 H new ATOM 0 HA ARG A 2 9.798 -4.139 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.752 -4.043 5.078 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.886 -3.496 3.656 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.938 -5.821 2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.765 -6.356 4.199 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.833 -5.572 5.576 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.004 -5.077 4.113 1.00 0.00 H new ATOM 0 HE ARG A 2 6.758 -7.829 3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.551 -5.727 5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.339 -6.994 5.856 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.199 -9.450 4.142 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.705 -9.093 5.015 1.00 0.00 H new ATOM 34 N ARG A 3 11.702 -2.416 3.844 1.00 0.00 N ATOM 35 CA ARG A 3 12.285 -1.102 4.088 1.00 0.00 C ATOM 36 C ARG A 3 13.033 -0.602 2.856 1.00 0.00 C ATOM 37 O ARG A 3 14.027 -1.197 2.439 1.00 0.00 O ATOM 38 CB ARG A 3 13.234 -1.160 5.288 1.00 0.00 C ATOM 39 CG ARG A 3 13.846 0.184 5.655 1.00 0.00 C ATOM 40 CD ARG A 3 12.841 1.092 6.351 1.00 0.00 C ATOM 41 NE ARG A 3 11.761 1.504 5.458 1.00 0.00 N ATOM 42 CZ ARG A 3 10.597 1.987 5.881 1.00 0.00 C ATOM 43 NH1 ARG A 3 10.362 2.119 7.180 1.00 0.00 N ATOM 44 NH2 ARG A 3 9.666 2.339 5.005 1.00 0.00 N ATOM 0 H ARG A 3 12.356 -3.192 3.944 1.00 0.00 H new ATOM 0 HA ARG A 3 11.475 -0.405 4.306 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.691 -1.549 6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 3 14.035 -1.866 5.071 1.00 0.00 H new ATOM 0 HG2 ARG A 3 14.705 0.026 6.307 1.00 0.00 H new ATOM 0 HG3 ARG A 3 14.215 0.674 4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.420 0.573 7.212 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.354 1.976 6.730 1.00 0.00 H new ATOM 0 HE ARG A 3 11.908 1.416 4.453 1.00 0.00 H new ATOM 0 HH11 ARG A 3 11.075 1.850 7.857 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.468 2.490 7.501 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.843 2.239 4.005 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.773 2.709 5.331 1.00 0.00 H new ATOM 58 N ARG A 4 12.549 0.494 2.280 1.00 0.00 N ATOM 59 CA ARG A 4 13.172 1.075 1.097 1.00 0.00 C ATOM 60 C ARG A 4 13.831 2.411 1.429 1.00 0.00 C ATOM 61 O ARG A 4 13.304 3.195 2.220 1.00 0.00 O ATOM 62 CB ARG A 4 12.135 1.263 -0.012 1.00 0.00 C ATOM 63 CG ARG A 4 12.701 1.888 -1.278 1.00 0.00 C ATOM 64 CD ARG A 4 13.768 1.006 -1.908 1.00 0.00 C ATOM 65 NE ARG A 4 13.218 -0.253 -2.402 1.00 0.00 N ATOM 66 CZ ARG A 4 13.899 -1.107 -3.160 1.00 0.00 C ATOM 67 NH1 ARG A 4 15.150 -0.838 -3.509 1.00 0.00 N ATOM 68 NH2 ARG A 4 13.328 -2.230 -3.573 1.00 0.00 N ATOM 0 H ARG A 4 11.727 0.997 2.614 1.00 0.00 H new ATOM 0 HA ARG A 4 13.943 0.388 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 4 11.700 0.294 -0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.326 1.890 0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.896 2.054 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 4 13.126 2.864 -1.044 1.00 0.00 H new ATOM 0 HD2 ARG A 4 14.241 1.542 -2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 4 14.546 0.798 -1.173 1.00 0.00 H new ATOM 0 HE ARG A 4 12.258 -0.491 -2.152 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.592 0.026 -3.196 1.00 0.00 H new ATOM 0 HH12 ARG A 4 15.670 -1.495 -4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.365 -2.440 -3.309 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.851 -2.884 -4.155 1.00 0.00 H new ATOM 82 N ARG A 5 14.985 2.664 0.819 1.00 0.00 N ATOM 83 CA ARG A 5 15.720 3.903 1.049 1.00 0.00 C ATOM 84 C ARG A 5 15.262 4.998 0.093 1.00 0.00 C ATOM 85 O ARG A 5 14.764 4.718 -0.997 1.00 0.00 O ATOM 86 CB ARG A 5 17.222 3.665 0.882 1.00 0.00 C ATOM 87 CG ARG A 5 17.789 2.638 1.847 1.00 0.00 C ATOM 88 CD ARG A 5 19.289 2.476 1.670 1.00 0.00 C ATOM 89 NE ARG A 5 19.847 1.495 2.595 1.00 0.00 N ATOM 90 CZ ARG A 5 21.144 1.219 2.685 1.00 0.00 C ATOM 91 NH1 ARG A 5 22.016 1.850 1.910 1.00 0.00 N ATOM 92 NH2 ARG A 5 21.571 0.311 3.553 1.00 0.00 N ATOM 0 H ARG A 5 15.432 2.026 0.160 1.00 0.00 H new ATOM 0 HA ARG A 5 15.518 4.230 2.069 1.00 0.00 H new ATOM 0 HB2 ARG A 5 17.418 3.338 -0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 5 17.748 4.610 1.020 1.00 0.00 H new ATOM 0 HG2 ARG A 5 17.573 2.942 2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 5 17.297 1.678 1.689 1.00 0.00 H new ATOM 0 HD2 ARG A 5 19.502 2.170 0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 5 19.778 3.438 1.824 1.00 0.00 H new ATOM 0 HE ARG A 5 19.205 0.992 3.208 1.00 0.00 H new ATOM 0 HH11 ARG A 5 21.692 2.550 1.242 1.00 0.00 H new ATOM 0 HH12 ARG A 5 23.011 1.636 1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 5 20.904 -0.176 4.152 1.00 0.00 H new ATOM 0 HH22 ARG A 5 22.566 0.100 3.622 1.00 0.00 H new ATOM 106 N SER A 6 15.434 6.248 0.514 1.00 0.00 N ATOM 107 CA SER A 6 15.046 7.393 -0.302 1.00 0.00 C ATOM 108 C SER A 6 16.084 7.654 -1.390 1.00 0.00 C ATOM 109 O SER A 6 17.009 8.445 -1.202 1.00 0.00 O ATOM 110 CB SER A 6 14.883 8.636 0.574 1.00 0.00 C ATOM 111 OG SER A 6 13.934 8.415 1.602 1.00 0.00 O ATOM 0 H SER A 6 15.840 6.493 1.417 1.00 0.00 H new ATOM 0 HA SER A 6 14.092 7.167 -0.779 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.844 8.903 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.568 9.479 -0.041 1.00 0.00 H new ATOM 0 HG SER A 6 13.850 9.224 2.149 1.00 0.00 H new ATOM 117 N VAL A 7 15.924 6.984 -2.526 1.00 0.00 N ATOM 118 CA VAL A 7 16.851 7.135 -3.642 1.00 0.00 C ATOM 119 C VAL A 7 16.401 8.261 -4.576 1.00 0.00 C ATOM 120 O VAL A 7 15.370 8.894 -4.348 1.00 0.00 O ATOM 121 CB VAL A 7 16.985 5.817 -4.439 1.00 0.00 C ATOM 122 CG1 VAL A 7 18.369 5.690 -5.058 1.00 0.00 C ATOM 123 CG2 VAL A 7 16.691 4.619 -3.546 1.00 0.00 C ATOM 0 H VAL A 7 15.160 6.330 -2.699 1.00 0.00 H new ATOM 0 HA VAL A 7 17.825 7.390 -3.225 1.00 0.00 H new ATOM 0 HB VAL A 7 16.253 5.838 -5.247 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.435 4.754 -5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 7 18.543 6.526 -5.735 1.00 0.00 H new ATOM 0 HG13 VAL A 7 19.122 5.699 -4.270 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.790 3.701 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 7 17.397 4.603 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.675 4.695 -3.158 1.00 0.00 H new ATOM 133 N GLN A 8 17.192 8.511 -5.616 1.00 0.00 N ATOM 134 CA GLN A 8 16.902 9.561 -6.592 1.00 0.00 C ATOM 135 C GLN A 8 15.797 9.151 -7.568 1.00 0.00 C ATOM 136 O GLN A 8 15.979 9.199 -8.786 1.00 0.00 O ATOM 137 CB GLN A 8 18.174 9.898 -7.365 1.00 0.00 C ATOM 138 CG GLN A 8 18.790 8.696 -8.062 1.00 0.00 C ATOM 139 CD GLN A 8 20.090 9.029 -8.768 1.00 0.00 C ATOM 140 OE1 GLN A 8 20.095 9.422 -9.934 1.00 0.00 O ATOM 141 NE2 GLN A 8 21.205 8.868 -8.063 1.00 0.00 N ATOM 0 H GLN A 8 18.050 7.994 -5.807 1.00 0.00 H new ATOM 0 HA GLN A 8 16.548 10.436 -6.047 1.00 0.00 H new ATOM 0 HB2 GLN A 8 17.948 10.663 -8.107 1.00 0.00 H new ATOM 0 HB3 GLN A 8 18.905 10.326 -6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 8 18.971 7.910 -7.329 1.00 0.00 H new ATOM 0 HG3 GLN A 8 18.080 8.298 -8.787 1.00 0.00 H new ATOM 0 HE21 GLN A 8 21.156 8.540 -7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 8 22.110 9.073 -8.486 1.00 0.00 H new ATOM 150 N TRP A 9 14.655 8.755 -7.026 1.00 0.00 N ATOM 151 CA TRP A 9 13.519 8.339 -7.841 1.00 0.00 C ATOM 152 C TRP A 9 12.204 8.725 -7.168 1.00 0.00 C ATOM 153 O TRP A 9 12.184 9.567 -6.270 1.00 0.00 O ATOM 154 CB TRP A 9 13.567 6.830 -8.110 1.00 0.00 C ATOM 155 CG TRP A 9 13.693 5.984 -6.877 1.00 0.00 C ATOM 156 CD1 TRP A 9 13.773 6.412 -5.583 1.00 0.00 C ATOM 157 CD2 TRP A 9 13.754 4.555 -6.828 1.00 0.00 C ATOM 158 NE1 TRP A 9 13.893 5.341 -4.738 1.00 0.00 N ATOM 159 CE2 TRP A 9 13.877 4.189 -5.477 1.00 0.00 C ATOM 160 CE3 TRP A 9 13.718 3.548 -7.798 1.00 0.00 C ATOM 161 CZ2 TRP A 9 13.961 2.863 -5.069 1.00 0.00 C ATOM 162 CZ3 TRP A 9 13.802 2.229 -7.392 1.00 0.00 C ATOM 163 CH2 TRP A 9 13.922 1.898 -6.038 1.00 0.00 C ATOM 0 H TRP A 9 14.488 8.712 -6.021 1.00 0.00 H new ATOM 0 HA TRP A 9 13.578 8.857 -8.798 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.662 6.540 -8.644 1.00 0.00 H new ATOM 0 HB3 TRP A 9 14.409 6.617 -8.769 1.00 0.00 H new ATOM 0 HD1 TRP A 9 13.746 7.446 -5.271 1.00 0.00 H new ATOM 0 HE1 TRP A 9 13.980 5.393 -3.723 1.00 0.00 H new ATOM 0 HE3 TRP A 9 13.626 3.796 -8.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 14.054 2.604 -4.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 13.775 1.442 -8.131 1.00 0.00 H new ATOM 0 HH2 TRP A 9 13.985 0.859 -5.752 1.00 0.00 H new ATOM 174 N CYS A 10 11.105 8.109 -7.600 1.00 0.00 N ATOM 175 CA CYS A 10 9.797 8.406 -7.030 1.00 0.00 C ATOM 176 C CYS A 10 9.347 7.311 -6.067 1.00 0.00 C ATOM 177 O CYS A 10 8.435 7.513 -5.265 1.00 0.00 O ATOM 178 CB CYS A 10 8.763 8.578 -8.140 1.00 0.00 C ATOM 179 SG CYS A 10 7.775 7.088 -8.481 1.00 0.00 S ATOM 0 H CYS A 10 11.096 7.406 -8.339 1.00 0.00 H new ATOM 0 HA CYS A 10 9.883 9.337 -6.469 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.090 9.392 -7.871 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.275 8.877 -9.054 1.00 0.00 H new ATOM 184 N ALA A 11 9.993 6.153 -6.152 1.00 0.00 N ATOM 185 CA ALA A 11 9.658 5.021 -5.290 1.00 0.00 C ATOM 186 C ALA A 11 9.950 5.320 -3.821 1.00 0.00 C ATOM 187 O ALA A 11 9.756 4.466 -2.957 1.00 0.00 O ATOM 188 CB ALA A 11 10.408 3.776 -5.734 1.00 0.00 C ATOM 0 H ALA A 11 10.752 5.972 -6.809 1.00 0.00 H new ATOM 0 HA ALA A 11 8.587 4.844 -5.384 1.00 0.00 H new ATOM 0 HB1 ALA A 11 10.147 2.942 -5.082 1.00 0.00 H new ATOM 0 HB2 ALA A 11 10.134 3.533 -6.761 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.481 3.958 -5.678 1.00 0.00 H new ATOM 194 N VAL A 12 10.422 6.533 -3.545 1.00 0.00 N ATOM 195 CA VAL A 12 10.730 6.940 -2.178 1.00 0.00 C ATOM 196 C VAL A 12 9.507 6.786 -1.278 1.00 0.00 C ATOM 197 O VAL A 12 9.633 6.497 -0.089 1.00 0.00 O ATOM 198 CB VAL A 12 11.218 8.402 -2.125 1.00 0.00 C ATOM 199 CG1 VAL A 12 11.544 8.810 -0.695 1.00 0.00 C ATOM 200 CG2 VAL A 12 12.428 8.594 -3.027 1.00 0.00 C ATOM 0 H VAL A 12 10.599 7.250 -4.249 1.00 0.00 H new ATOM 0 HA VAL A 12 11.527 6.289 -1.820 1.00 0.00 H new ATOM 0 HB VAL A 12 10.415 9.044 -2.487 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.886 9.845 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.651 8.715 -0.077 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.328 8.163 -0.302 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.758 9.632 -2.977 1.00 0.00 H new ATOM 0 HG22 VAL A 12 13.235 7.940 -2.697 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.159 8.348 -4.054 1.00 0.00 H new ATOM 210 N SER A 13 8.325 6.979 -1.858 1.00 0.00 N ATOM 211 CA SER A 13 7.079 6.862 -1.110 1.00 0.00 C ATOM 212 C SER A 13 5.990 6.213 -1.961 1.00 0.00 C ATOM 213 O SER A 13 5.315 6.887 -2.741 1.00 0.00 O ATOM 214 CB SER A 13 6.616 8.239 -0.630 1.00 0.00 C ATOM 215 OG SER A 13 6.431 9.125 -1.721 1.00 0.00 O ATOM 0 H SER A 13 8.205 7.217 -2.843 1.00 0.00 H new ATOM 0 HA SER A 13 7.264 6.226 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.682 8.139 -0.076 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.352 8.654 0.058 1.00 0.00 H new ATOM 0 HG SER A 13 5.995 8.649 -2.459 1.00 0.00 H new ATOM 221 N GLN A 14 5.827 4.903 -1.808 1.00 0.00 N ATOM 222 CA GLN A 14 4.819 4.164 -2.562 1.00 0.00 C ATOM 223 C GLN A 14 3.954 3.316 -1.628 1.00 0.00 C ATOM 224 O GLN A 14 4.453 2.750 -0.656 1.00 0.00 O ATOM 225 CB GLN A 14 5.491 3.274 -3.610 1.00 0.00 C ATOM 226 CG GLN A 14 6.445 2.247 -3.020 1.00 0.00 C ATOM 227 CD GLN A 14 7.238 1.506 -4.080 1.00 0.00 C ATOM 228 OE1 GLN A 14 7.537 2.185 -5.183 1.00 0.00 O flip ATOM 229 NE2 GLN A 14 7.585 0.337 -3.907 1.00 0.00 N flip ATOM 0 H GLN A 14 6.379 4.331 -1.169 1.00 0.00 H new ATOM 0 HA GLN A 14 4.175 4.883 -3.067 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.721 2.755 -4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.038 3.904 -4.312 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.135 2.747 -2.340 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.878 1.529 -2.428 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.334 -0.147 -3.045 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.123 -0.147 -4.626 1.00 0.00 H new ATOM 238 N PRO A 15 2.639 3.217 -1.910 1.00 0.00 N ATOM 239 CA PRO A 15 1.715 2.434 -1.084 1.00 0.00 C ATOM 240 C PRO A 15 1.912 0.929 -1.249 1.00 0.00 C ATOM 241 O PRO A 15 2.336 0.245 -0.316 1.00 0.00 O ATOM 242 CB PRO A 15 0.336 2.856 -1.591 1.00 0.00 C ATOM 243 CG PRO A 15 0.561 3.290 -2.999 1.00 0.00 C ATOM 244 CD PRO A 15 1.953 3.859 -3.051 1.00 0.00 C ATOM 0 HA PRO A 15 1.866 2.620 -0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.373 2.030 -1.541 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.075 3.666 -0.989 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.459 2.449 -3.685 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.175 4.036 -3.298 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.445 3.627 -3.996 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.945 4.945 -2.954 1.00 0.00 H new ATOM 252 N GLU A 16 1.604 0.418 -2.437 1.00 0.00 N ATOM 253 CA GLU A 16 1.746 -1.007 -2.721 1.00 0.00 C ATOM 254 C GLU A 16 1.596 -1.274 -4.217 1.00 0.00 C ATOM 255 O GLU A 16 1.630 -2.421 -4.664 1.00 0.00 O ATOM 256 CB GLU A 16 0.713 -1.807 -1.921 1.00 0.00 C ATOM 257 CG GLU A 16 0.851 -3.317 -2.060 1.00 0.00 C ATOM 258 CD GLU A 16 -0.138 -4.073 -1.195 1.00 0.00 C ATOM 259 OE1 GLU A 16 0.195 -4.358 -0.024 1.00 0.00 O ATOM 260 OE2 GLU A 16 -1.244 -4.380 -1.686 1.00 0.00 O ATOM 0 H GLU A 16 1.254 0.970 -3.220 1.00 0.00 H new ATOM 0 HA GLU A 16 2.743 -1.327 -2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.800 -1.541 -0.868 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.286 -1.513 -2.243 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.705 -3.597 -3.103 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.865 -3.612 -1.790 1.00 0.00 H new ATOM 267 N ALA A 17 1.443 -0.204 -4.992 1.00 0.00 N ATOM 268 CA ALA A 17 1.299 -0.326 -6.438 1.00 0.00 C ATOM 269 C ALA A 17 2.623 -0.727 -7.074 1.00 0.00 C ATOM 270 O ALA A 17 2.740 -0.820 -8.296 1.00 0.00 O ATOM 271 CB ALA A 17 0.791 0.978 -7.035 1.00 0.00 C ATOM 0 H ALA A 17 1.416 0.754 -4.644 1.00 0.00 H new ATOM 0 HA ALA A 17 0.568 -1.107 -6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.690 0.869 -8.115 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.179 1.223 -6.602 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.498 1.778 -6.816 1.00 0.00 H new ATOM 277 N THR A 18 3.612 -0.961 -6.226 1.00 0.00 N ATOM 278 CA THR A 18 4.939 -1.361 -6.671 1.00 0.00 C ATOM 279 C THR A 18 5.567 -2.329 -5.675 1.00 0.00 C ATOM 280 O THR A 18 6.324 -3.223 -6.055 1.00 0.00 O ATOM 281 CB THR A 18 5.866 -0.144 -6.853 1.00 0.00 C ATOM 282 OG1 THR A 18 5.344 0.721 -7.869 1.00 0.00 O ATOM 283 CG2 THR A 18 7.274 -0.585 -7.228 1.00 0.00 C ATOM 0 H THR A 18 3.519 -0.880 -5.214 1.00 0.00 H new ATOM 0 HA THR A 18 4.822 -1.854 -7.636 1.00 0.00 H new ATOM 0 HB THR A 18 5.913 0.394 -5.906 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.938 1.493 -7.978 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.909 0.292 -7.351 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.679 -1.219 -6.439 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.243 -1.145 -8.163 1.00 0.00 H new ATOM 291 N LYS A 19 5.246 -2.145 -4.397 1.00 0.00 N ATOM 292 CA LYS A 19 5.778 -3.004 -3.346 1.00 0.00 C ATOM 293 C LYS A 19 5.422 -4.458 -3.602 1.00 0.00 C ATOM 294 O LYS A 19 6.138 -5.361 -3.176 1.00 0.00 O ATOM 295 CB LYS A 19 5.236 -2.596 -1.976 1.00 0.00 C ATOM 296 CG LYS A 19 5.657 -3.550 -0.869 1.00 0.00 C ATOM 297 CD LYS A 19 4.536 -4.507 -0.492 1.00 0.00 C ATOM 298 CE LYS A 19 3.431 -3.797 0.275 1.00 0.00 C ATOM 299 NZ LYS A 19 3.941 -3.162 1.522 1.00 0.00 N ATOM 0 H LYS A 19 4.621 -1.410 -4.066 1.00 0.00 H new ATOM 0 HA LYS A 19 6.862 -2.889 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.585 -1.592 -1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.148 -2.553 -2.019 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.528 -4.120 -1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.958 -2.978 0.009 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.122 -4.958 -1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.938 -5.319 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.978 -3.036 -0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.646 -4.511 0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.282 -3.353 2.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.876 -3.554 1.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.022 -2.135 1.381 1.00 0.00 H new ATOM 313 N CYS A 20 4.308 -4.667 -4.293 1.00 0.00 N ATOM 314 CA CYS A 20 3.829 -6.008 -4.610 1.00 0.00 C ATOM 315 C CYS A 20 4.966 -6.905 -5.089 1.00 0.00 C ATOM 316 O CYS A 20 5.234 -7.006 -6.286 1.00 0.00 O ATOM 317 CB CYS A 20 2.735 -5.934 -5.677 1.00 0.00 C ATOM 318 SG CYS A 20 2.029 -7.549 -6.128 1.00 0.00 S ATOM 0 H CYS A 20 3.714 -3.917 -4.648 1.00 0.00 H new ATOM 0 HA CYS A 20 3.418 -6.443 -3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.935 -5.287 -5.318 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.146 -5.466 -6.572 1.00 0.00 H new ATOM 323 N PHE A 21 5.632 -7.552 -4.136 1.00 0.00 N ATOM 324 CA PHE A 21 6.741 -8.442 -4.444 1.00 0.00 C ATOM 325 C PHE A 21 6.668 -9.695 -3.571 1.00 0.00 C ATOM 326 O PHE A 21 6.782 -10.815 -4.070 1.00 0.00 O ATOM 327 CB PHE A 21 8.079 -7.700 -4.277 1.00 0.00 C ATOM 328 CG PHE A 21 8.748 -7.876 -2.940 1.00 0.00 C ATOM 329 CD1 PHE A 21 8.422 -7.055 -1.873 1.00 0.00 C ATOM 330 CD2 PHE A 21 9.710 -8.857 -2.757 1.00 0.00 C ATOM 331 CE1 PHE A 21 9.042 -7.210 -0.647 1.00 0.00 C ATOM 332 CE2 PHE A 21 10.332 -9.017 -1.533 1.00 0.00 C ATOM 333 CZ PHE A 21 9.997 -8.192 -0.477 1.00 0.00 C ATOM 0 H PHE A 21 5.420 -7.474 -3.141 1.00 0.00 H new ATOM 0 HA PHE A 21 6.672 -8.762 -5.484 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.763 -8.039 -5.055 1.00 0.00 H new ATOM 0 HB3 PHE A 21 7.909 -6.636 -4.443 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.675 -6.285 -2.000 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.977 -9.504 -3.580 1.00 0.00 H new ATOM 0 HE1 PHE A 21 8.779 -6.563 0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 21 11.079 -9.786 -1.402 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.482 -8.315 0.480 1.00 0.00 H new ATOM 343 N GLN A 22 6.479 -9.502 -2.267 1.00 0.00 N ATOM 344 CA GLN A 22 6.357 -10.621 -1.340 1.00 0.00 C ATOM 345 C GLN A 22 5.393 -10.290 -0.215 1.00 0.00 C ATOM 346 O GLN A 22 5.494 -9.248 0.432 1.00 0.00 O ATOM 347 CB GLN A 22 7.698 -11.029 -0.760 1.00 0.00 C ATOM 348 CG GLN A 22 7.647 -12.396 -0.096 1.00 0.00 C ATOM 349 CD GLN A 22 9.001 -13.077 -0.052 1.00 0.00 C ATOM 350 OE1 GLN A 22 9.754 -12.925 0.910 1.00 0.00 O ATOM 351 NE2 GLN A 22 9.318 -13.832 -1.098 1.00 0.00 N ATOM 0 H GLN A 22 6.407 -8.583 -1.831 1.00 0.00 H new ATOM 0 HA GLN A 22 5.966 -11.462 -1.913 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.446 -11.040 -1.553 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.018 -10.285 -0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.266 -12.288 0.920 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.943 -13.031 -0.634 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.663 -13.930 -1.874 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.216 -14.314 -1.125 1.00 0.00 H new ATOM 360 N TRP A 23 4.457 -11.198 0.004 1.00 0.00 N ATOM 361 CA TRP A 23 3.428 -11.042 1.020 1.00 0.00 C ATOM 362 C TRP A 23 3.094 -12.403 1.610 1.00 0.00 C ATOM 363 O TRP A 23 3.613 -12.798 2.654 1.00 0.00 O ATOM 364 CB TRP A 23 2.183 -10.439 0.362 1.00 0.00 C ATOM 365 CG TRP A 23 2.462 -9.986 -1.026 1.00 0.00 C ATOM 366 CD1 TRP A 23 2.979 -8.794 -1.422 1.00 0.00 C ATOM 367 CD2 TRP A 23 2.288 -10.760 -2.201 1.00 0.00 C ATOM 368 NE1 TRP A 23 3.130 -8.778 -2.783 1.00 0.00 N ATOM 369 CE2 TRP A 23 2.713 -9.977 -3.284 1.00 0.00 C ATOM 370 CE3 TRP A 23 1.810 -12.042 -2.440 1.00 0.00 C ATOM 371 CZ2 TRP A 23 2.679 -10.442 -4.587 1.00 0.00 C ATOM 372 CZ3 TRP A 23 1.776 -12.503 -3.730 1.00 0.00 C ATOM 373 CH2 TRP A 23 2.211 -11.709 -4.791 1.00 0.00 C ATOM 0 H TRP A 23 4.389 -12.070 -0.521 1.00 0.00 H new ATOM 0 HA TRP A 23 3.778 -10.386 1.817 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.383 -11.179 0.350 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.829 -9.596 0.956 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.234 -7.979 -0.761 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.494 -7.999 -3.332 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.471 -12.664 -1.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 3.010 -9.827 -5.411 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.406 -13.498 -3.929 1.00 0.00 H new ATOM 0 HH2 TRP A 23 2.177 -12.104 -5.795 1.00 0.00 H new ATOM 384 N GLN A 24 2.215 -13.106 0.913 1.00 0.00 N ATOM 385 CA GLN A 24 1.796 -14.437 1.295 1.00 0.00 C ATOM 386 C GLN A 24 1.511 -15.246 0.037 1.00 0.00 C ATOM 387 O GLN A 24 0.921 -14.738 -0.916 1.00 0.00 O ATOM 388 CB GLN A 24 0.561 -14.380 2.197 1.00 0.00 C ATOM 389 CG GLN A 24 -0.561 -13.521 1.641 1.00 0.00 C ATOM 390 CD GLN A 24 -1.707 -13.355 2.620 1.00 0.00 C ATOM 391 OE1 GLN A 24 -1.725 -12.419 3.419 1.00 0.00 O ATOM 392 NE2 GLN A 24 -2.671 -14.266 2.563 1.00 0.00 N ATOM 0 H GLN A 24 1.772 -12.763 0.061 1.00 0.00 H new ATOM 0 HA GLN A 24 2.593 -14.919 1.862 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.189 -15.392 2.353 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.853 -13.994 3.174 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.167 -12.539 1.379 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.936 -13.970 0.721 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.615 -15.026 1.884 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.467 -14.206 3.198 1.00 0.00 H new ATOM 401 N ARG A 25 1.953 -16.496 0.041 1.00 0.00 N ATOM 402 CA ARG A 25 1.761 -17.400 -1.094 1.00 0.00 C ATOM 403 C ARG A 25 0.349 -17.298 -1.666 1.00 0.00 C ATOM 404 O ARG A 25 0.125 -17.582 -2.842 1.00 0.00 O ATOM 405 CB ARG A 25 2.030 -18.833 -0.641 1.00 0.00 C ATOM 406 CG ARG A 25 1.171 -19.251 0.540 1.00 0.00 C ATOM 407 CD ARG A 25 -0.075 -19.992 0.092 1.00 0.00 C ATOM 408 NE ARG A 25 -1.224 -19.681 0.938 1.00 0.00 N ATOM 409 CZ ARG A 25 -2.104 -20.587 1.352 1.00 0.00 C ATOM 410 NH1 ARG A 25 -1.960 -21.862 1.009 1.00 0.00 N ATOM 411 NH2 ARG A 25 -3.130 -20.221 2.109 1.00 0.00 N ATOM 0 H ARG A 25 2.453 -16.914 0.825 1.00 0.00 H new ATOM 0 HA ARG A 25 2.458 -17.113 -1.881 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.849 -19.512 -1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.082 -18.932 -0.372 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.753 -19.887 1.207 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.884 -18.369 1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.302 -19.729 -0.941 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.113 -21.065 0.114 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.359 -18.712 1.228 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.173 -22.148 0.427 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.637 -22.555 1.328 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.245 -19.243 2.374 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.804 -20.918 2.426 1.00 0.00 H new ATOM 425 N ASN A 26 -0.600 -16.895 -0.833 1.00 0.00 N ATOM 426 CA ASN A 26 -1.983 -16.755 -1.270 1.00 0.00 C ATOM 427 C ASN A 26 -2.571 -15.424 -0.811 1.00 0.00 C ATOM 428 O ASN A 26 -3.449 -15.390 0.052 1.00 0.00 O ATOM 429 CB ASN A 26 -2.837 -17.908 -0.741 1.00 0.00 C ATOM 430 CG ASN A 26 -4.189 -17.980 -1.419 1.00 0.00 C ATOM 431 OD1 ASN A 26 -4.223 -17.625 -2.696 1.00 0.00 O flip ATOM 432 ND2 ASN A 26 -5.187 -18.355 -0.805 1.00 0.00 N flip ATOM 0 H ASN A 26 -0.439 -16.660 0.146 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.989 -16.781 -2.360 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.307 -18.849 -0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.978 -17.790 0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.112 -18.618 0.178 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.089 -18.403 -1.279 1.00 0.00 H new ATOM 439 N MET A 27 -2.085 -14.331 -1.391 1.00 0.00 N ATOM 440 CA MET A 27 -2.576 -13.005 -1.037 1.00 0.00 C ATOM 441 C MET A 27 -4.061 -12.889 -1.368 1.00 0.00 C ATOM 442 O MET A 27 -4.880 -12.566 -0.508 1.00 0.00 O ATOM 443 CB MET A 27 -1.783 -11.918 -1.775 1.00 0.00 C ATOM 444 CG MET A 27 -2.186 -10.504 -1.390 1.00 0.00 C ATOM 445 SD MET A 27 -1.909 -10.154 0.358 1.00 0.00 S ATOM 446 CE MET A 27 -2.404 -8.435 0.443 1.00 0.00 C ATOM 0 H MET A 27 -1.356 -14.337 -2.104 1.00 0.00 H new ATOM 0 HA MET A 27 -2.440 -12.862 0.035 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.721 -12.053 -1.570 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.919 -12.046 -2.849 1.00 0.00 H new ATOM 0 HG2 MET A 27 -1.622 -9.793 -1.993 1.00 0.00 H new ATOM 0 HG3 MET A 27 -3.240 -10.354 -1.624 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.289 -8.073 1.465 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.778 -7.843 -0.224 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.447 -8.341 0.140 1.00 0.00 H new ATOM 456 N ARG A 28 -4.393 -13.159 -2.626 1.00 0.00 N ATOM 457 CA ARG A 28 -5.774 -13.109 -3.093 1.00 0.00 C ATOM 458 C ARG A 28 -6.026 -14.245 -4.078 1.00 0.00 C ATOM 459 O ARG A 28 -6.840 -15.133 -3.828 1.00 0.00 O ATOM 460 CB ARG A 28 -6.070 -11.766 -3.767 1.00 0.00 C ATOM 461 CG ARG A 28 -5.773 -10.558 -2.892 1.00 0.00 C ATOM 462 CD ARG A 28 -6.122 -9.260 -3.603 1.00 0.00 C ATOM 463 NE ARG A 28 -5.494 -9.170 -4.919 1.00 0.00 N ATOM 464 CZ ARG A 28 -5.501 -8.072 -5.668 1.00 0.00 C ATOM 465 NH1 ARG A 28 -6.090 -6.968 -5.228 1.00 0.00 N ATOM 466 NH2 ARG A 28 -4.916 -8.075 -6.858 1.00 0.00 N ATOM 0 H ARG A 28 -3.718 -13.417 -3.346 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.434 -13.218 -2.233 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.482 -11.693 -4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.120 -11.741 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.340 -10.630 -1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.717 -10.554 -2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.204 -9.186 -3.712 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.805 -8.415 -2.992 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.023 -9.998 -5.284 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.539 -6.960 -4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.094 -6.127 -5.805 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.460 -8.921 -7.200 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.922 -7.232 -7.432 1.00 0.00 H new ATOM 480 N LYS A 29 -5.310 -14.200 -5.196 1.00 0.00 N ATOM 481 CA LYS A 29 -5.421 -15.217 -6.234 1.00 0.00 C ATOM 482 C LYS A 29 -4.099 -15.346 -6.984 1.00 0.00 C ATOM 483 O LYS A 29 -4.071 -15.650 -8.177 1.00 0.00 O ATOM 484 CB LYS A 29 -6.546 -14.864 -7.211 1.00 0.00 C ATOM 485 CG LYS A 29 -7.939 -15.156 -6.677 1.00 0.00 C ATOM 486 CD LYS A 29 -8.157 -16.647 -6.466 1.00 0.00 C ATOM 487 CE LYS A 29 -9.580 -16.945 -6.021 1.00 0.00 C ATOM 488 NZ LYS A 29 -10.578 -16.546 -7.051 1.00 0.00 N ATOM 0 H LYS A 29 -4.639 -13.461 -5.407 1.00 0.00 H new ATOM 0 HA LYS A 29 -5.656 -16.171 -5.762 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.478 -13.805 -7.461 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.398 -15.420 -8.137 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.086 -14.629 -5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.684 -14.774 -7.375 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.945 -17.181 -7.392 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.456 -17.016 -5.717 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.680 -18.010 -5.812 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.788 -16.417 -5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.491 -16.999 -6.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.694 -15.513 -7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.247 -16.847 -7.990 1.00 0.00 H new ATOM 502 N VAL A 30 -3.002 -15.109 -6.267 1.00 0.00 N ATOM 503 CA VAL A 30 -1.669 -15.182 -6.850 1.00 0.00 C ATOM 504 C VAL A 30 -1.238 -16.628 -7.086 1.00 0.00 C ATOM 505 O VAL A 30 -1.997 -17.563 -6.831 1.00 0.00 O ATOM 506 CB VAL A 30 -0.634 -14.475 -5.951 1.00 0.00 C ATOM 507 CG1 VAL A 30 -1.029 -13.023 -5.722 1.00 0.00 C ATOM 508 CG2 VAL A 30 -0.485 -15.206 -4.624 1.00 0.00 C ATOM 0 H VAL A 30 -3.014 -14.864 -5.277 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.713 -14.673 -7.813 1.00 0.00 H new ATOM 0 HB VAL A 30 0.330 -14.493 -6.460 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.287 -12.540 -5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.079 -12.504 -6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.004 -12.983 -5.237 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.250 -14.691 -4.005 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.445 -15.224 -4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.153 -16.228 -4.807 1.00 0.00 H new ATOM 518 N ARG A 31 -0.014 -16.801 -7.578 1.00 0.00 N ATOM 519 CA ARG A 31 0.527 -18.129 -7.861 1.00 0.00 C ATOM 520 C ARG A 31 0.898 -18.856 -6.568 1.00 0.00 C ATOM 521 O ARG A 31 0.344 -18.565 -5.508 1.00 0.00 O ATOM 522 CB ARG A 31 1.755 -18.009 -8.767 1.00 0.00 C ATOM 523 CG ARG A 31 1.578 -17.030 -9.920 1.00 0.00 C ATOM 524 CD ARG A 31 0.536 -17.509 -10.920 1.00 0.00 C ATOM 525 NE ARG A 31 -0.819 -17.448 -10.377 1.00 0.00 N ATOM 526 CZ ARG A 31 -1.859 -18.079 -10.911 1.00 0.00 C ATOM 527 NH1 ARG A 31 -1.707 -18.804 -12.011 1.00 0.00 N ATOM 528 NH2 ARG A 31 -3.055 -17.983 -10.346 1.00 0.00 N ATOM 0 H ARG A 31 0.625 -16.035 -7.790 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.241 -18.711 -8.370 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.609 -17.696 -8.166 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.993 -18.993 -9.172 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.283 -16.057 -9.527 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.532 -16.893 -10.429 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.592 -16.899 -11.821 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.762 -18.534 -11.215 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.976 -16.888 -9.539 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.789 -18.879 -12.450 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.508 -19.287 -12.418 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.177 -17.425 -9.501 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.853 -18.468 -10.756 1.00 0.00 H new ATOM 542 N GLY A 32 1.826 -19.811 -6.669 1.00 0.00 N ATOM 543 CA GLY A 32 2.260 -20.557 -5.497 1.00 0.00 C ATOM 544 C GLY A 32 2.701 -19.639 -4.371 1.00 0.00 C ATOM 545 O GLY A 32 1.869 -19.184 -3.592 1.00 0.00 O ATOM 0 H GLY A 32 2.283 -20.080 -7.540 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.445 -21.192 -5.149 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.084 -21.216 -5.771 1.00 0.00 H new ATOM 549 N PRO A 33 4.011 -19.353 -4.247 1.00 0.00 N ATOM 550 CA PRO A 33 4.517 -18.450 -3.210 1.00 0.00 C ATOM 551 C PRO A 33 4.180 -17.002 -3.552 1.00 0.00 C ATOM 552 O PRO A 33 3.737 -16.725 -4.668 1.00 0.00 O ATOM 553 CB PRO A 33 6.029 -18.682 -3.251 1.00 0.00 C ATOM 554 CG PRO A 33 6.305 -19.108 -4.651 1.00 0.00 C ATOM 555 CD PRO A 33 5.095 -19.882 -5.099 1.00 0.00 C ATOM 0 HA PRO A 33 4.084 -18.636 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.577 -17.774 -2.997 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.332 -19.447 -2.537 1.00 0.00 H new ATOM 0 HG2 PRO A 33 6.475 -18.245 -5.294 1.00 0.00 H new ATOM 0 HG3 PRO A 33 7.202 -19.725 -4.701 1.00 0.00 H new ATOM 0 HD2 PRO A 33 4.887 -19.724 -6.157 1.00 0.00 H new ATOM 0 HD3 PRO A 33 5.230 -20.954 -4.957 1.00 0.00 H new ATOM 563 N PRO A 34 4.376 -16.046 -2.623 1.00 0.00 N ATOM 564 CA PRO A 34 4.074 -14.645 -2.902 1.00 0.00 C ATOM 565 C PRO A 34 5.044 -14.096 -3.924 1.00 0.00 C ATOM 566 O PRO A 34 6.258 -14.117 -3.714 1.00 0.00 O ATOM 567 CB PRO A 34 4.246 -13.960 -1.555 1.00 0.00 C ATOM 568 CG PRO A 34 5.227 -14.813 -0.838 1.00 0.00 C ATOM 569 CD PRO A 34 4.930 -16.228 -1.268 1.00 0.00 C ATOM 0 HA PRO A 34 3.078 -14.494 -3.317 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.614 -12.940 -1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.301 -13.899 -1.015 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.249 -14.533 -1.093 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.126 -14.703 0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.828 -16.845 -1.277 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.217 -16.713 -0.601 1.00 0.00 H new ATOM 577 N VAL A 35 4.515 -13.601 -5.029 1.00 0.00 N ATOM 578 CA VAL A 35 5.376 -13.111 -6.095 1.00 0.00 C ATOM 579 C VAL A 35 4.776 -11.936 -6.876 1.00 0.00 C ATOM 580 O VAL A 35 5.388 -10.871 -6.961 1.00 0.00 O ATOM 581 CB VAL A 35 5.746 -14.269 -7.048 1.00 0.00 C ATOM 582 CG1 VAL A 35 4.545 -14.735 -7.861 1.00 0.00 C ATOM 583 CG2 VAL A 35 6.899 -13.870 -7.956 1.00 0.00 C ATOM 0 H VAL A 35 3.514 -13.527 -5.212 1.00 0.00 H new ATOM 0 HA VAL A 35 6.276 -12.724 -5.618 1.00 0.00 H new ATOM 0 HB VAL A 35 6.068 -15.111 -6.435 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.845 -15.550 -8.519 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.762 -15.083 -7.187 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.167 -13.906 -8.459 1.00 0.00 H new ATOM 0 HG21 VAL A 35 7.144 -14.700 -8.619 1.00 0.00 H new ATOM 0 HG22 VAL A 35 6.611 -13.003 -8.551 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.770 -13.621 -7.350 1.00 0.00 H new ATOM 593 N SER A 36 3.587 -12.124 -7.443 1.00 0.00 N ATOM 594 CA SER A 36 2.940 -11.071 -8.219 1.00 0.00 C ATOM 595 C SER A 36 1.445 -11.016 -7.938 1.00 0.00 C ATOM 596 O SER A 36 0.767 -12.043 -7.909 1.00 0.00 O ATOM 597 CB SER A 36 3.175 -11.288 -9.715 1.00 0.00 C ATOM 598 OG SER A 36 4.559 -11.311 -10.016 1.00 0.00 O ATOM 0 H SER A 36 3.054 -12.992 -7.380 1.00 0.00 H new ATOM 0 HA SER A 36 3.382 -10.121 -7.919 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.716 -12.227 -10.026 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.690 -10.493 -10.282 1.00 0.00 H new ATOM 0 HG SER A 36 4.682 -11.453 -10.978 1.00 0.00 H new ATOM 604 N CYS A 37 0.940 -9.805 -7.741 1.00 0.00 N ATOM 605 CA CYS A 37 -0.475 -9.595 -7.465 1.00 0.00 C ATOM 606 C CYS A 37 -1.096 -8.705 -8.535 1.00 0.00 C ATOM 607 O CYS A 37 -2.255 -8.880 -8.910 1.00 0.00 O ATOM 608 CB CYS A 37 -0.660 -8.960 -6.086 1.00 0.00 C ATOM 609 SG CYS A 37 0.026 -7.277 -5.941 1.00 0.00 S ATOM 0 H CYS A 37 1.493 -8.949 -7.768 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.976 -10.563 -7.476 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.724 -8.928 -5.853 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.189 -9.598 -5.338 1.00 0.00 H new ATOM 614 N ILE A 38 -0.311 -7.748 -9.020 1.00 0.00 N ATOM 615 CA ILE A 38 -0.766 -6.826 -10.051 1.00 0.00 C ATOM 616 C ILE A 38 0.323 -6.601 -11.095 1.00 0.00 C ATOM 617 O ILE A 38 1.149 -5.697 -10.963 1.00 0.00 O ATOM 618 CB ILE A 38 -1.180 -5.467 -9.448 1.00 0.00 C ATOM 619 CG1 ILE A 38 -2.296 -5.659 -8.417 1.00 0.00 C ATOM 620 CG2 ILE A 38 -1.623 -4.510 -10.545 1.00 0.00 C ATOM 621 CD1 ILE A 38 -2.641 -4.400 -7.652 1.00 0.00 C ATOM 0 H ILE A 38 0.649 -7.592 -8.712 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.636 -7.279 -10.526 1.00 0.00 H new ATOM 0 HB ILE A 38 -0.316 -5.034 -8.944 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.190 -6.021 -8.925 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.996 -6.432 -7.710 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.911 -3.557 -10.102 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -0.801 -4.352 -11.243 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -2.474 -4.935 -11.077 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.439 -4.614 -6.941 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -1.760 -4.048 -7.115 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.973 -3.630 -8.349 1.00 0.00 H new ATOM 633 N LYS A 39 0.322 -7.434 -12.132 1.00 0.00 N ATOM 634 CA LYS A 39 1.308 -7.326 -13.200 1.00 0.00 C ATOM 635 C LYS A 39 0.832 -6.368 -14.287 1.00 0.00 C ATOM 636 O LYS A 39 0.266 -6.788 -15.297 1.00 0.00 O ATOM 637 CB LYS A 39 1.601 -8.702 -13.799 1.00 0.00 C ATOM 638 CG LYS A 39 0.384 -9.604 -13.866 1.00 0.00 C ATOM 639 CD LYS A 39 0.741 -10.986 -14.381 1.00 0.00 C ATOM 640 CE LYS A 39 -0.367 -11.977 -14.088 1.00 0.00 C ATOM 641 NZ LYS A 39 -0.063 -13.332 -14.625 1.00 0.00 N ATOM 0 H LYS A 39 -0.351 -8.191 -12.254 1.00 0.00 H new ATOM 0 HA LYS A 39 2.227 -6.927 -12.771 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.004 -8.574 -14.804 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.374 -9.191 -13.205 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.062 -9.688 -12.875 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.367 -9.155 -14.516 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.920 -10.943 -15.455 1.00 0.00 H new ATOM 0 HD3 LYS A 39 1.668 -11.323 -13.916 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.520 -12.041 -13.011 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.300 -11.616 -14.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.847 -13.978 -14.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.058 -13.278 -15.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.813 -13.689 -14.192 1.00 0.00 H new ATOM 655 N ARG A 40 1.065 -5.077 -14.069 1.00 0.00 N ATOM 656 CA ARG A 40 0.660 -4.051 -15.024 1.00 0.00 C ATOM 657 C ARG A 40 1.875 -3.396 -15.667 1.00 0.00 C ATOM 658 O ARG A 40 1.864 -3.072 -16.854 1.00 0.00 O ATOM 659 CB ARG A 40 -0.188 -2.985 -14.327 1.00 0.00 C ATOM 660 CG ARG A 40 -0.711 -1.912 -15.268 1.00 0.00 C ATOM 661 CD ARG A 40 -1.636 -0.942 -14.548 1.00 0.00 C ATOM 662 NE ARG A 40 -1.005 -0.352 -13.371 1.00 0.00 N ATOM 663 CZ ARG A 40 -1.615 0.505 -12.557 1.00 0.00 C ATOM 664 NH1 ARG A 40 -2.866 0.877 -12.795 1.00 0.00 N ATOM 665 NH2 ARG A 40 -0.974 0.993 -11.504 1.00 0.00 N ATOM 0 H ARG A 40 1.533 -4.716 -13.238 1.00 0.00 H new ATOM 0 HA ARG A 40 0.069 -4.531 -15.804 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.032 -3.468 -13.836 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.408 -2.513 -13.546 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.127 -1.365 -15.699 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.245 -2.380 -16.095 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.935 -0.150 -15.234 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.545 -1.463 -14.248 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.041 -0.612 -13.161 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.363 0.506 -13.604 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.331 1.534 -12.169 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.012 0.711 -11.317 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.443 1.650 -10.881 1.00 0.00 H new ATOM 679 N ASP A 41 2.920 -3.202 -14.872 1.00 0.00 N ATOM 680 CA ASP A 41 4.141 -2.573 -15.356 1.00 0.00 C ATOM 681 C ASP A 41 5.285 -3.579 -15.446 1.00 0.00 C ATOM 682 O ASP A 41 5.718 -4.143 -14.440 1.00 0.00 O ATOM 683 CB ASP A 41 4.518 -1.406 -14.441 1.00 0.00 C ATOM 684 CG ASP A 41 4.885 -1.857 -13.041 1.00 0.00 C ATOM 685 OD1 ASP A 41 3.963 -2.061 -12.223 1.00 0.00 O ATOM 686 OD2 ASP A 41 6.093 -2.004 -12.761 1.00 0.00 O ATOM 0 H ASP A 41 2.946 -3.472 -13.889 1.00 0.00 H new ATOM 0 HA ASP A 41 3.959 -2.194 -16.362 1.00 0.00 H new ATOM 0 HB2 ASP A 41 5.358 -0.865 -14.876 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.683 -0.708 -14.386 1.00 0.00 H new ATOM 691 N SER A 42 5.764 -3.801 -16.666 1.00 0.00 N ATOM 692 CA SER A 42 6.860 -4.733 -16.909 1.00 0.00 C ATOM 693 C SER A 42 8.225 -4.047 -16.792 1.00 0.00 C ATOM 694 O SER A 42 9.135 -4.583 -16.160 1.00 0.00 O ATOM 695 CB SER A 42 6.716 -5.372 -18.293 1.00 0.00 C ATOM 696 OG SER A 42 5.501 -6.094 -18.400 1.00 0.00 O ATOM 0 H SER A 42 5.408 -3.345 -17.506 1.00 0.00 H new ATOM 0 HA SER A 42 6.807 -5.508 -16.144 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.751 -4.598 -19.059 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.557 -6.041 -18.477 1.00 0.00 H new ATOM 0 HG SER A 42 5.434 -6.490 -19.294 1.00 0.00 H new ATOM 702 N PRO A 43 8.396 -2.849 -17.396 1.00 0.00 N ATOM 703 CA PRO A 43 9.666 -2.122 -17.342 1.00 0.00 C ATOM 704 C PRO A 43 9.879 -1.434 -15.997 1.00 0.00 C ATOM 705 O PRO A 43 9.242 -1.790 -15.006 1.00 0.00 O ATOM 706 CB PRO A 43 9.526 -1.094 -18.466 1.00 0.00 C ATOM 707 CG PRO A 43 8.064 -0.831 -18.560 1.00 0.00 C ATOM 708 CD PRO A 43 7.373 -2.111 -18.168 1.00 0.00 C ATOM 0 HA PRO A 43 10.527 -2.780 -17.457 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.078 -0.182 -18.239 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.920 -1.480 -19.406 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.773 -0.015 -17.898 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.787 -0.535 -19.572 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.484 -1.917 -17.568 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.050 -2.675 -19.043 1.00 0.00 H new ATOM 716 N ILE A 44 10.784 -0.456 -15.967 1.00 0.00 N ATOM 717 CA ILE A 44 11.077 0.284 -14.745 1.00 0.00 C ATOM 718 C ILE A 44 9.793 0.677 -14.018 1.00 0.00 C ATOM 719 O ILE A 44 8.843 1.167 -14.630 1.00 0.00 O ATOM 720 CB ILE A 44 11.904 1.553 -15.040 1.00 0.00 C ATOM 721 CG1 ILE A 44 12.096 2.386 -13.767 1.00 0.00 C ATOM 722 CG2 ILE A 44 11.235 2.382 -16.127 1.00 0.00 C ATOM 723 CD1 ILE A 44 12.860 1.664 -12.676 1.00 0.00 C ATOM 0 H ILE A 44 11.327 -0.159 -16.778 1.00 0.00 H new ATOM 0 HA ILE A 44 11.662 -0.378 -14.106 1.00 0.00 H new ATOM 0 HB ILE A 44 12.888 1.246 -15.395 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.624 3.305 -14.021 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.118 2.676 -13.382 1.00 0.00 H new ATOM 0 HG21 ILE A 44 11.831 3.273 -16.323 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.156 1.790 -17.039 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.238 2.677 -15.798 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.956 2.315 -11.807 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.322 0.759 -12.393 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.852 1.398 -13.042 1.00 0.00 H new ATOM 735 N GLN A 45 9.777 0.447 -12.709 1.00 0.00 N ATOM 736 CA GLN A 45 8.617 0.767 -11.885 1.00 0.00 C ATOM 737 C GLN A 45 8.282 2.254 -11.958 1.00 0.00 C ATOM 738 O GLN A 45 7.123 2.629 -12.133 1.00 0.00 O ATOM 739 CB GLN A 45 8.874 0.355 -10.433 1.00 0.00 C ATOM 740 CG GLN A 45 10.182 0.887 -9.868 1.00 0.00 C ATOM 741 CD GLN A 45 10.427 0.434 -8.443 1.00 0.00 C ATOM 742 OE1 GLN A 45 9.976 1.231 -7.483 1.00 0.00 O flip ATOM 743 NE2 GLN A 45 11.021 -0.619 -8.208 1.00 0.00 N flip ATOM 0 H GLN A 45 10.557 0.039 -12.195 1.00 0.00 H new ATOM 0 HA GLN A 45 7.763 0.209 -12.270 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.050 0.709 -9.813 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.877 -0.733 -10.369 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.007 0.555 -10.498 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.172 1.976 -9.903 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.351 -1.201 -8.978 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.183 -0.909 -7.244 1.00 0.00 H new ATOM 752 N CYS A 46 9.301 3.096 -11.818 1.00 0.00 N ATOM 753 CA CYS A 46 9.110 4.540 -11.871 1.00 0.00 C ATOM 754 C CYS A 46 10.312 5.221 -12.519 1.00 0.00 C ATOM 755 O CYS A 46 10.313 5.485 -13.721 1.00 0.00 O ATOM 756 CB CYS A 46 8.877 5.096 -10.468 1.00 0.00 C ATOM 757 SG CYS A 46 8.109 6.745 -10.448 1.00 0.00 S ATOM 0 H CYS A 46 10.266 2.803 -11.667 1.00 0.00 H new ATOM 0 HA CYS A 46 8.230 4.747 -12.480 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.243 4.404 -9.914 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.831 5.144 -9.943 1.00 0.00 H new ATOM 762 N ILE A 47 11.333 5.508 -11.715 1.00 0.00 N ATOM 763 CA ILE A 47 12.543 6.148 -12.217 1.00 0.00 C ATOM 764 C ILE A 47 13.762 5.258 -11.986 1.00 0.00 C ATOM 765 O ILE A 47 13.978 4.763 -10.880 1.00 0.00 O ATOM 766 CB ILE A 47 12.779 7.514 -11.543 1.00 0.00 C ATOM 767 CG1 ILE A 47 11.521 8.382 -11.647 1.00 0.00 C ATOM 768 CG2 ILE A 47 13.972 8.218 -12.176 1.00 0.00 C ATOM 769 CD1 ILE A 47 11.605 9.673 -10.861 1.00 0.00 C ATOM 0 H ILE A 47 11.345 5.307 -10.715 1.00 0.00 H new ATOM 0 HA ILE A 47 12.404 6.304 -13.287 1.00 0.00 H new ATOM 0 HB ILE A 47 12.998 7.351 -10.488 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.338 8.617 -12.696 1.00 0.00 H new ATOM 0 HG13 ILE A 47 10.664 7.808 -11.295 1.00 0.00 H new ATOM 0 HG21 ILE A 47 14.126 9.181 -11.690 1.00 0.00 H new ATOM 0 HG22 ILE A 47 14.864 7.603 -12.054 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.781 8.374 -13.238 1.00 0.00 H new ATOM 0 HD11 ILE A 47 10.678 10.234 -10.983 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.756 9.447 -9.805 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.441 10.269 -11.228 1.00 0.00 H new ATOM 781 N GLN A 48 14.551 5.060 -13.037 1.00 0.00 N ATOM 782 CA GLN A 48 15.748 4.225 -12.955 1.00 0.00 C ATOM 783 C GLN A 48 16.677 4.702 -11.844 1.00 0.00 C ATOM 784 O GLN A 48 17.353 5.723 -11.980 1.00 0.00 O ATOM 785 CB GLN A 48 16.488 4.225 -14.293 1.00 0.00 C ATOM 786 CG GLN A 48 15.662 3.681 -15.447 1.00 0.00 C ATOM 787 CD GLN A 48 16.423 3.680 -16.760 1.00 0.00 C ATOM 788 OE1 GLN A 48 17.646 3.549 -16.782 1.00 0.00 O ATOM 789 NE2 GLN A 48 15.698 3.826 -17.862 1.00 0.00 N ATOM 0 H GLN A 48 14.384 5.466 -13.958 1.00 0.00 H new ATOM 0 HA GLN A 48 15.432 3.208 -12.722 1.00 0.00 H new ATOM 0 HB2 GLN A 48 16.797 5.244 -14.527 1.00 0.00 H new ATOM 0 HB3 GLN A 48 17.396 3.631 -14.196 1.00 0.00 H new ATOM 0 HG2 GLN A 48 15.345 2.664 -15.214 1.00 0.00 H new ATOM 0 HG3 GLN A 48 14.758 4.280 -15.556 1.00 0.00 H new ATOM 0 HE21 GLN A 48 14.686 3.931 -17.796 1.00 0.00 H new ATOM 0 HE22 GLN A 48 16.153 3.833 -18.775 1.00 0.00 H new ATOM 798 N ALA A 49 16.707 3.952 -10.746 1.00 0.00 N ATOM 799 CA ALA A 49 17.554 4.291 -9.607 1.00 0.00 C ATOM 800 C ALA A 49 17.789 3.075 -8.717 1.00 0.00 C ATOM 801 O ALA A 49 18.814 2.389 -8.914 1.00 0.00 O ATOM 802 CB ALA A 49 16.929 5.422 -8.805 1.00 0.00 C ATOM 803 OXT ALA A 49 16.948 2.819 -7.830 1.00 0.00 O ATOM 0 H ALA A 49 16.154 3.104 -10.621 1.00 0.00 H new ATOM 0 HA ALA A 49 18.520 4.621 -9.988 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.571 5.665 -7.958 1.00 0.00 H new ATOM 0 HB2 ALA A 49 16.818 6.301 -9.440 1.00 0.00 H new ATOM 0 HB3 ALA A 49 15.950 5.112 -8.441 1.00 0.00 H new TER 809 ALA A 49