USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 ASP N :NH3+ 141:sc= 0.0237 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 169:sc= 1.8 USER MOD Single : A 25 SER OG : rot -169:sc= 2.05 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0109 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 15.298 2.068 -1.880 1.00 0.00 N ATOM 2 CA ASP A 1 13.955 2.368 -1.297 1.00 0.00 C ATOM 3 C ASP A 1 13.813 3.873 -1.044 1.00 0.00 C ATOM 4 O ASP A 1 14.763 4.545 -0.687 1.00 0.00 O ATOM 5 CB ASP A 1 13.899 1.595 0.025 1.00 0.00 C ATOM 6 CG ASP A 1 12.465 1.597 0.570 1.00 0.00 C ATOM 7 OD1 ASP A 1 12.113 2.546 1.255 1.00 0.00 O ATOM 8 OD2 ASP A 1 11.746 0.649 0.297 1.00 0.00 O ATOM 0 H1 ASP A 1 15.664 1.184 -1.473 1.00 0.00 H new ATOM 0 H2 ASP A 1 15.214 1.965 -2.911 1.00 0.00 H new ATOM 0 H3 ASP A 1 15.953 2.846 -1.662 1.00 0.00 H new ATOM 0 HA ASP A 1 13.146 2.077 -1.967 1.00 0.00 H new ATOM 0 HB2 ASP A 1 14.238 0.570 -0.128 1.00 0.00 H new ATOM 0 HB3 ASP A 1 14.574 2.049 0.751 1.00 0.00 H new ATOM 15 N GLY A 2 12.629 4.400 -1.224 1.00 0.00 N ATOM 16 CA GLY A 2 12.405 5.859 -0.995 1.00 0.00 C ATOM 17 C GLY A 2 11.548 6.425 -2.127 1.00 0.00 C ATOM 18 O GLY A 2 11.934 7.360 -2.803 1.00 0.00 O ATOM 0 H GLY A 2 11.804 3.880 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 2 11.911 6.016 -0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.360 6.382 -0.951 1.00 0.00 H new ATOM 22 N GLU A 3 10.385 5.861 -2.336 1.00 0.00 N ATOM 23 CA GLU A 3 9.488 6.355 -3.422 1.00 0.00 C ATOM 24 C GLU A 3 8.018 6.251 -2.992 1.00 0.00 C ATOM 25 O GLU A 3 7.717 5.994 -1.842 1.00 0.00 O ATOM 26 CB GLU A 3 9.781 5.452 -4.629 1.00 0.00 C ATOM 27 CG GLU A 3 9.207 4.050 -4.391 1.00 0.00 C ATOM 28 CD GLU A 3 9.952 3.035 -5.262 1.00 0.00 C ATOM 29 OE1 GLU A 3 9.525 2.820 -6.385 1.00 0.00 O ATOM 30 OE2 GLU A 3 10.935 2.486 -4.790 1.00 0.00 O ATOM 0 H GLU A 3 10.018 5.076 -1.798 1.00 0.00 H new ATOM 0 HA GLU A 3 9.664 7.404 -3.658 1.00 0.00 H new ATOM 0 HB2 GLU A 3 9.345 5.884 -5.530 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.857 5.390 -4.794 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.302 3.781 -3.339 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.143 4.037 -4.628 1.00 0.00 H new ATOM 37 N CYS A 4 7.103 6.452 -3.909 1.00 0.00 N ATOM 38 CA CYS A 4 5.655 6.363 -3.555 1.00 0.00 C ATOM 39 C CYS A 4 4.924 5.448 -4.541 1.00 0.00 C ATOM 40 O CYS A 4 5.329 5.282 -5.677 1.00 0.00 O ATOM 41 CB CYS A 4 5.133 7.806 -3.632 1.00 0.00 C ATOM 42 SG CYS A 4 3.634 7.892 -4.650 1.00 0.00 S ATOM 0 H CYS A 4 7.298 6.673 -4.885 1.00 0.00 H new ATOM 0 HA CYS A 4 5.493 5.937 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.919 8.175 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.902 8.454 -4.052 1.00 0.00 H new ATOM 47 N GLY A 5 3.843 4.857 -4.105 1.00 0.00 N ATOM 48 CA GLY A 5 3.061 3.953 -4.990 1.00 0.00 C ATOM 49 C GLY A 5 1.961 4.759 -5.687 1.00 0.00 C ATOM 50 O GLY A 5 2.221 5.768 -6.313 1.00 0.00 O ATOM 0 H GLY A 5 3.467 4.965 -3.163 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.716 3.493 -5.730 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.622 3.144 -4.407 1.00 0.00 H new ATOM 54 N GLY A 6 0.733 4.322 -5.574 1.00 0.00 N ATOM 55 CA GLY A 6 -0.394 5.060 -6.221 1.00 0.00 C ATOM 56 C GLY A 6 -1.656 4.905 -5.365 1.00 0.00 C ATOM 57 O GLY A 6 -1.592 4.904 -4.150 1.00 0.00 O ATOM 0 H GLY A 6 0.461 3.484 -5.060 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.140 6.115 -6.328 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.571 4.671 -7.224 1.00 0.00 H new ATOM 61 N PHE A 7 -2.800 4.774 -5.989 1.00 0.00 N ATOM 62 CA PHE A 7 -4.071 4.617 -5.213 1.00 0.00 C ATOM 63 C PHE A 7 -4.365 3.136 -4.958 1.00 0.00 C ATOM 64 O PHE A 7 -4.929 2.775 -3.945 1.00 0.00 O ATOM 65 CB PHE A 7 -5.163 5.236 -6.093 1.00 0.00 C ATOM 66 CG PHE A 7 -5.089 6.741 -6.011 1.00 0.00 C ATOM 67 CD1 PHE A 7 -4.104 7.433 -6.726 1.00 0.00 C ATOM 68 CD2 PHE A 7 -6.008 7.447 -5.224 1.00 0.00 C ATOM 69 CE1 PHE A 7 -4.036 8.829 -6.653 1.00 0.00 C ATOM 70 CE2 PHE A 7 -5.941 8.845 -5.150 1.00 0.00 C ATOM 71 CZ PHE A 7 -4.954 9.535 -5.865 1.00 0.00 C ATOM 0 H PHE A 7 -2.910 4.769 -7.003 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.012 5.100 -4.238 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.038 4.912 -7.126 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.145 4.892 -5.767 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.396 6.889 -7.334 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.769 6.914 -4.674 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.276 9.362 -7.204 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.649 9.389 -4.543 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.901 10.612 -5.809 1.00 0.00 H new ATOM 81 N TRP A 8 -3.989 2.280 -5.873 1.00 0.00 N ATOM 82 CA TRP A 8 -4.244 0.821 -5.692 1.00 0.00 C ATOM 83 C TRP A 8 -3.090 0.010 -6.294 1.00 0.00 C ATOM 84 O TRP A 8 -3.234 -0.642 -7.311 1.00 0.00 O ATOM 85 CB TRP A 8 -5.554 0.560 -6.442 1.00 0.00 C ATOM 86 CG TRP A 8 -6.297 -0.564 -5.789 1.00 0.00 C ATOM 87 CD1 TRP A 8 -5.729 -1.673 -5.257 1.00 0.00 C ATOM 88 CD2 TRP A 8 -7.733 -0.709 -5.595 1.00 0.00 C ATOM 89 NE1 TRP A 8 -6.727 -2.485 -4.748 1.00 0.00 N ATOM 90 CE2 TRP A 8 -7.978 -1.933 -4.931 1.00 0.00 C ATOM 91 CE3 TRP A 8 -8.836 0.098 -5.927 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -9.272 -2.344 -4.610 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -10.139 -0.311 -5.605 1.00 0.00 C ATOM 94 CH2 TRP A 8 -10.356 -1.529 -4.947 1.00 0.00 C ATOM 0 H TRP A 8 -3.515 2.531 -6.741 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.315 0.530 -4.644 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.168 1.461 -6.445 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -5.345 0.314 -7.483 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.671 -1.888 -5.234 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.558 -3.382 -4.293 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -8.679 1.039 -6.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.435 -3.285 -4.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -10.979 0.316 -5.866 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -11.361 -1.838 -4.700 1.00 0.00 H new ATOM 105 N TRP A 9 -1.940 0.053 -5.667 1.00 0.00 N ATOM 106 CA TRP A 9 -0.763 -0.706 -6.194 1.00 0.00 C ATOM 107 C TRP A 9 -0.584 -2.008 -5.406 1.00 0.00 C ATOM 108 O TRP A 9 -1.292 -2.261 -4.452 1.00 0.00 O ATOM 109 CB TRP A 9 0.436 0.227 -5.986 1.00 0.00 C ATOM 110 CG TRP A 9 0.419 1.326 -7.005 1.00 0.00 C ATOM 111 CD1 TRP A 9 -0.695 1.871 -7.556 1.00 0.00 C ATOM 112 CD2 TRP A 9 1.549 2.030 -7.598 1.00 0.00 C ATOM 113 NE1 TRP A 9 -0.317 2.859 -8.444 1.00 0.00 N ATOM 114 CE2 TRP A 9 1.053 2.996 -8.504 1.00 0.00 C ATOM 115 CE3 TRP A 9 2.942 1.925 -7.440 1.00 0.00 C ATOM 116 CZ2 TRP A 9 1.904 3.829 -9.224 1.00 0.00 C ATOM 117 CZ3 TRP A 9 3.804 2.763 -8.165 1.00 0.00 C ATOM 118 CH2 TRP A 9 3.286 3.714 -9.056 1.00 0.00 C ATOM 0 H TRP A 9 -1.765 0.581 -4.812 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.880 -0.984 -7.241 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.406 0.651 -4.982 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.364 -0.339 -6.066 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.711 1.580 -7.336 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.972 3.419 -8.989 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.351 1.195 -6.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.499 4.560 -9.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.873 2.675 -8.036 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.954 4.356 -9.611 1.00 0.00 H new ATOM 129 N LYS A 10 0.350 -2.840 -5.796 1.00 0.00 N ATOM 130 CA LYS A 10 0.558 -4.125 -5.059 1.00 0.00 C ATOM 131 C LYS A 10 1.566 -3.937 -3.928 1.00 0.00 C ATOM 132 O LYS A 10 2.574 -3.274 -4.085 1.00 0.00 O ATOM 133 CB LYS A 10 1.114 -5.109 -6.086 1.00 0.00 C ATOM 134 CG LYS A 10 -0.015 -6.001 -6.606 1.00 0.00 C ATOM 135 CD LYS A 10 0.420 -6.669 -7.913 1.00 0.00 C ATOM 136 CE LYS A 10 1.043 -8.036 -7.610 1.00 0.00 C ATOM 137 NZ LYS A 10 1.976 -8.299 -8.744 1.00 0.00 N ATOM 0 H LYS A 10 0.974 -2.687 -6.588 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.371 -4.480 -4.614 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.573 -4.567 -6.913 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.895 -5.720 -5.633 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.265 -6.759 -5.864 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.915 -5.408 -6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.438 -6.788 -8.575 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.140 -6.038 -8.434 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.573 -8.025 -6.658 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.279 -8.810 -7.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.440 -9.219 -8.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.443 -8.311 -9.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.697 -7.550 -8.781 1.00 0.00 H new ATOM 151 N CYS A 11 1.304 -4.523 -2.791 1.00 0.00 N ATOM 152 CA CYS A 11 2.243 -4.392 -1.649 1.00 0.00 C ATOM 153 C CYS A 11 2.155 -5.625 -0.741 1.00 0.00 C ATOM 154 O CYS A 11 1.190 -6.368 -0.780 1.00 0.00 O ATOM 155 CB CYS A 11 1.781 -3.138 -0.907 1.00 0.00 C ATOM 156 SG CYS A 11 2.692 -2.954 0.643 1.00 0.00 S ATOM 0 H CYS A 11 0.475 -5.089 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 11 3.282 -4.317 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.935 -2.259 -1.533 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.712 -3.201 -0.703 1.00 0.00 H new ATOM 161 N GLY A 12 3.147 -5.836 0.083 1.00 0.00 N ATOM 162 CA GLY A 12 3.124 -7.009 1.006 1.00 0.00 C ATOM 163 C GLY A 12 2.676 -6.547 2.395 1.00 0.00 C ATOM 164 O GLY A 12 1.573 -6.064 2.570 1.00 0.00 O ATOM 0 H GLY A 12 3.975 -5.245 0.157 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.445 -7.772 0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.114 -7.463 1.062 1.00 0.00 H new ATOM 168 N ARG A 13 3.529 -6.677 3.382 1.00 0.00 N ATOM 169 CA ARG A 13 3.166 -6.225 4.762 1.00 0.00 C ATOM 170 C ARG A 13 3.591 -4.755 4.962 1.00 0.00 C ATOM 171 O ARG A 13 3.765 -4.295 6.075 1.00 0.00 O ATOM 172 CB ARG A 13 3.950 -7.159 5.698 1.00 0.00 C ATOM 173 CG ARG A 13 3.498 -6.966 7.152 1.00 0.00 C ATOM 174 CD ARG A 13 1.987 -7.190 7.273 1.00 0.00 C ATOM 175 NE ARG A 13 1.668 -6.895 8.698 1.00 0.00 N ATOM 176 CZ ARG A 13 1.627 -7.865 9.575 1.00 0.00 C ATOM 177 NH1 ARG A 13 2.721 -8.233 10.190 1.00 0.00 N ATOM 178 NH2 ARG A 13 0.494 -8.463 9.833 1.00 0.00 N ATOM 0 H ARG A 13 4.463 -7.077 3.291 1.00 0.00 H new ATOM 0 HA ARG A 13 2.094 -6.270 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.797 -8.196 5.398 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.018 -6.956 5.613 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.029 -7.663 7.801 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.752 -5.961 7.489 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.435 -6.533 6.601 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.717 -8.213 7.011 1.00 0.00 H new ATOM 0 HE ARG A 13 1.481 -5.936 8.990 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.603 -7.764 9.985 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.692 -8.989 10.874 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.357 -8.173 9.351 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.461 -9.219 10.516 1.00 0.00 H new ATOM 192 N GLY A 14 3.761 -4.021 3.886 1.00 0.00 N ATOM 193 CA GLY A 14 4.179 -2.593 3.998 1.00 0.00 C ATOM 194 C GLY A 14 5.654 -2.459 3.598 1.00 0.00 C ATOM 195 O GLY A 14 6.378 -1.646 4.140 1.00 0.00 O ATOM 0 H GLY A 14 3.626 -4.355 2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.558 -1.970 3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.034 -2.240 5.019 1.00 0.00 H new ATOM 199 N LYS A 15 6.104 -3.252 2.653 1.00 0.00 N ATOM 200 CA LYS A 15 7.533 -3.172 2.218 1.00 0.00 C ATOM 201 C LYS A 15 7.759 -1.955 1.301 1.00 0.00 C ATOM 202 O LYS A 15 8.614 -1.135 1.578 1.00 0.00 O ATOM 203 CB LYS A 15 7.808 -4.484 1.472 1.00 0.00 C ATOM 204 CG LYS A 15 9.136 -5.076 1.950 1.00 0.00 C ATOM 205 CD LYS A 15 8.882 -6.062 3.095 1.00 0.00 C ATOM 206 CE LYS A 15 9.766 -7.300 2.911 1.00 0.00 C ATOM 207 NZ LYS A 15 11.039 -6.985 3.622 1.00 0.00 N ATOM 0 H LYS A 15 5.542 -3.950 2.166 1.00 0.00 H new ATOM 0 HA LYS A 15 8.207 -3.045 3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.998 -5.192 1.649 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.844 -4.303 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.636 -5.583 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.801 -4.279 2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.098 -5.587 4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.831 -6.352 3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.291 -8.188 3.329 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.945 -7.502 1.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.692 -7.790 3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.473 -6.140 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 10.840 -6.805 4.627 1.00 0.00 H new ATOM 221 N PRO A 16 6.982 -1.870 0.242 1.00 0.00 N ATOM 222 CA PRO A 16 7.109 -0.733 -0.708 1.00 0.00 C ATOM 223 C PRO A 16 6.515 0.540 -0.090 1.00 0.00 C ATOM 224 O PRO A 16 5.420 0.513 0.443 1.00 0.00 O ATOM 225 CB PRO A 16 6.294 -1.183 -1.919 1.00 0.00 C ATOM 226 CG PRO A 16 5.307 -2.168 -1.379 1.00 0.00 C ATOM 227 CD PRO A 16 5.932 -2.809 -0.167 1.00 0.00 C ATOM 0 HA PRO A 16 8.142 -0.497 -0.963 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.791 -0.339 -2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.932 -1.639 -2.676 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.374 -1.671 -1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.065 -2.920 -2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.200 -2.956 0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.346 -3.789 -0.405 1.00 0.00 H new ATOM 235 N PRO A 17 7.258 1.620 -0.178 1.00 0.00 N ATOM 236 CA PRO A 17 6.792 2.912 0.386 1.00 0.00 C ATOM 237 C PRO A 17 5.647 3.491 -0.459 1.00 0.00 C ATOM 238 O PRO A 17 5.863 4.018 -1.534 1.00 0.00 O ATOM 239 CB PRO A 17 8.033 3.802 0.315 1.00 0.00 C ATOM 240 CG PRO A 17 8.857 3.223 -0.787 1.00 0.00 C ATOM 241 CD PRO A 17 8.584 1.742 -0.802 1.00 0.00 C ATOM 0 HA PRO A 17 6.398 2.820 1.398 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.765 4.838 0.106 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.577 3.798 1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.595 3.674 -1.744 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.916 3.419 -0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.586 1.346 -1.817 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.341 1.191 -0.244 1.00 0.00 H new ATOM 249 N CYS A 18 4.432 3.401 0.026 1.00 0.00 N ATOM 250 CA CYS A 18 3.270 3.957 -0.739 1.00 0.00 C ATOM 251 C CYS A 18 3.269 5.486 -0.623 1.00 0.00 C ATOM 252 O CYS A 18 3.978 6.052 0.188 1.00 0.00 O ATOM 253 CB CYS A 18 2.021 3.355 -0.079 1.00 0.00 C ATOM 254 SG CYS A 18 2.004 1.562 -0.329 1.00 0.00 S ATOM 0 H CYS A 18 4.194 2.967 0.918 1.00 0.00 H new ATOM 0 HA CYS A 18 3.310 3.713 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.015 3.583 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.122 3.800 -0.505 1.00 0.00 H new ATOM 259 N CYS A 19 2.485 6.161 -1.430 1.00 0.00 N ATOM 260 CA CYS A 19 2.447 7.655 -1.364 1.00 0.00 C ATOM 261 C CYS A 19 1.899 8.114 -0.007 1.00 0.00 C ATOM 262 O CYS A 19 1.324 7.339 0.737 1.00 0.00 O ATOM 263 CB CYS A 19 1.513 8.091 -2.497 1.00 0.00 C ATOM 264 SG CYS A 19 2.419 9.156 -3.649 1.00 0.00 S ATOM 0 H CYS A 19 1.872 5.742 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 19 3.440 8.092 -1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.126 7.217 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.654 8.625 -2.090 1.00 0.00 H new ATOM 269 N LYS A 20 2.079 9.370 0.324 1.00 0.00 N ATOM 270 CA LYS A 20 1.578 9.884 1.628 1.00 0.00 C ATOM 271 C LYS A 20 0.046 9.825 1.667 1.00 0.00 C ATOM 272 O LYS A 20 -0.626 10.338 0.792 1.00 0.00 O ATOM 273 CB LYS A 20 2.071 11.335 1.709 1.00 0.00 C ATOM 274 CG LYS A 20 2.899 11.530 2.985 1.00 0.00 C ATOM 275 CD LYS A 20 4.158 10.658 2.927 1.00 0.00 C ATOM 276 CE LYS A 20 5.402 11.550 2.869 1.00 0.00 C ATOM 277 NZ LYS A 20 6.544 10.612 2.674 1.00 0.00 N ATOM 0 H LYS A 20 2.554 10.060 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 20 1.938 9.292 2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.674 11.574 0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.222 12.018 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.177 12.579 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.304 11.267 3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.204 10.010 3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.123 10.009 2.052 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.336 12.266 2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.517 12.126 3.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.432 11.151 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.587 9.947 3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.411 10.083 1.789 1.00 0.00 H new ATOM 291 N GLY A 21 -0.507 9.197 2.675 1.00 0.00 N ATOM 292 CA GLY A 21 -1.993 9.095 2.780 1.00 0.00 C ATOM 293 C GLY A 21 -2.475 7.712 2.303 1.00 0.00 C ATOM 294 O GLY A 21 -3.664 7.462 2.230 1.00 0.00 O ATOM 0 H GLY A 21 0.010 8.749 3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.302 9.258 3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.460 9.876 2.180 1.00 0.00 H new ATOM 298 N TYR A 22 -1.572 6.813 1.983 1.00 0.00 N ATOM 299 CA TYR A 22 -1.987 5.451 1.520 1.00 0.00 C ATOM 300 C TYR A 22 -1.457 4.396 2.495 1.00 0.00 C ATOM 301 O TYR A 22 -0.434 4.586 3.126 1.00 0.00 O ATOM 302 CB TYR A 22 -1.346 5.273 0.139 1.00 0.00 C ATOM 303 CG TYR A 22 -1.904 6.301 -0.821 1.00 0.00 C ATOM 304 CD1 TYR A 22 -1.375 7.596 -0.841 1.00 0.00 C ATOM 305 CD2 TYR A 22 -2.945 5.958 -1.693 1.00 0.00 C ATOM 306 CE1 TYR A 22 -1.885 8.548 -1.728 1.00 0.00 C ATOM 307 CE2 TYR A 22 -3.455 6.912 -2.581 1.00 0.00 C ATOM 308 CZ TYR A 22 -2.925 8.206 -2.597 1.00 0.00 C ATOM 309 OH TYR A 22 -3.426 9.147 -3.471 1.00 0.00 O ATOM 0 H TYR A 22 -0.564 6.966 2.023 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.071 5.342 1.473 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.264 5.381 0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.541 4.268 -0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.571 7.860 -0.170 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.354 4.958 -1.680 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.476 9.547 -1.742 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.258 6.649 -3.254 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.015 8.709 -4.121 1.00 0.00 H new ATOM 319 N ALA A 23 -2.142 3.291 2.628 1.00 0.00 N ATOM 320 CA ALA A 23 -1.673 2.229 3.568 1.00 0.00 C ATOM 321 C ALA A 23 -1.595 0.876 2.856 1.00 0.00 C ATOM 322 O ALA A 23 -2.371 0.587 1.964 1.00 0.00 O ATOM 323 CB ALA A 23 -2.719 2.196 4.685 1.00 0.00 C ATOM 0 H ALA A 23 -3.005 3.077 2.128 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.674 2.434 3.953 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.445 1.438 5.418 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.764 3.171 5.171 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.695 1.956 4.263 1.00 0.00 H new ATOM 329 N CYS A 24 -0.658 0.049 3.244 1.00 0.00 N ATOM 330 CA CYS A 24 -0.510 -1.288 2.594 1.00 0.00 C ATOM 331 C CYS A 24 -1.376 -2.331 3.307 1.00 0.00 C ATOM 332 O CYS A 24 -1.808 -2.137 4.428 1.00 0.00 O ATOM 333 CB CYS A 24 0.973 -1.632 2.746 1.00 0.00 C ATOM 334 SG CYS A 24 1.295 -3.274 2.064 1.00 0.00 S ATOM 0 H CYS A 24 0.014 0.243 3.986 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.828 -1.277 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.582 -0.889 2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.256 -1.604 3.798 1.00 0.00 H new ATOM 339 N SER A 25 -1.632 -3.436 2.654 1.00 0.00 N ATOM 340 CA SER A 25 -2.471 -4.501 3.277 1.00 0.00 C ATOM 341 C SER A 25 -1.896 -5.888 2.973 1.00 0.00 C ATOM 342 O SER A 25 -1.887 -6.327 1.840 1.00 0.00 O ATOM 343 CB SER A 25 -3.849 -4.341 2.639 1.00 0.00 C ATOM 344 OG SER A 25 -4.806 -5.050 3.414 1.00 0.00 O ATOM 0 H SER A 25 -1.295 -3.646 1.714 1.00 0.00 H new ATOM 0 HA SER A 25 -2.508 -4.410 4.363 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.117 -3.286 2.584 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.837 -4.721 1.617 1.00 0.00 H new ATOM 0 HG SER A 25 -5.651 -5.104 2.921 1.00 0.00 H new ATOM 350 N LYS A 26 -1.422 -6.582 3.981 1.00 0.00 N ATOM 351 CA LYS A 26 -0.856 -7.947 3.753 1.00 0.00 C ATOM 352 C LYS A 26 -1.986 -8.953 3.492 1.00 0.00 C ATOM 353 O LYS A 26 -1.869 -9.823 2.650 1.00 0.00 O ATOM 354 CB LYS A 26 -0.111 -8.293 5.046 1.00 0.00 C ATOM 355 CG LYS A 26 0.482 -9.704 4.949 1.00 0.00 C ATOM 356 CD LYS A 26 1.652 -9.704 3.963 1.00 0.00 C ATOM 357 CE LYS A 26 2.189 -11.132 3.806 1.00 0.00 C ATOM 358 NZ LYS A 26 3.303 -11.242 4.792 1.00 0.00 N ATOM 0 H LYS A 26 -1.403 -6.262 4.949 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.197 -7.980 2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.683 -7.567 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.792 -8.234 5.895 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.821 -10.035 5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.282 -10.409 4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.327 -9.318 2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.443 -9.044 4.320 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.412 -11.869 4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.543 -11.310 2.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.719 -12.194 4.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.032 -10.534 4.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.936 -11.075 5.751 1.00 0.00 H new ATOM 372 N THR A 27 -3.078 -8.836 4.209 1.00 0.00 N ATOM 373 CA THR A 27 -4.223 -9.782 4.005 1.00 0.00 C ATOM 374 C THR A 27 -4.825 -9.595 2.608 1.00 0.00 C ATOM 375 O THR A 27 -5.238 -10.542 1.967 1.00 0.00 O ATOM 376 CB THR A 27 -5.260 -9.414 5.076 1.00 0.00 C ATOM 377 OG1 THR A 27 -4.615 -9.234 6.333 1.00 0.00 O ATOM 378 CG2 THR A 27 -6.296 -10.534 5.189 1.00 0.00 C ATOM 0 H THR A 27 -3.227 -8.127 4.927 1.00 0.00 H new ATOM 0 HA THR A 27 -3.904 -10.821 4.087 1.00 0.00 H new ATOM 0 HB THR A 27 -5.755 -8.486 4.792 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.281 -8.998 7.012 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.032 -10.273 5.949 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.796 -10.665 4.229 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.799 -11.463 5.469 1.00 0.00 H new ATOM 386 N TRP A 28 -4.878 -8.375 2.140 1.00 0.00 N ATOM 387 CA TRP A 28 -5.456 -8.107 0.787 1.00 0.00 C ATOM 388 C TRP A 28 -4.392 -8.332 -0.292 1.00 0.00 C ATOM 389 O TRP A 28 -4.637 -8.989 -1.285 1.00 0.00 O ATOM 390 CB TRP A 28 -5.897 -6.639 0.823 1.00 0.00 C ATOM 391 CG TRP A 28 -6.971 -6.450 1.856 1.00 0.00 C ATOM 392 CD1 TRP A 28 -7.562 -7.443 2.563 1.00 0.00 C ATOM 393 CD2 TRP A 28 -7.587 -5.209 2.306 1.00 0.00 C ATOM 394 NE1 TRP A 28 -8.491 -6.891 3.421 1.00 0.00 N ATOM 395 CE2 TRP A 28 -8.549 -5.517 3.297 1.00 0.00 C ATOM 396 CE3 TRP A 28 -7.406 -3.860 1.957 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -9.303 -4.522 3.919 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -8.163 -2.855 2.580 1.00 0.00 C ATOM 399 CH2 TRP A 28 -9.110 -3.187 3.559 1.00 0.00 C ATOM 0 H TRP A 28 -4.545 -7.549 2.638 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.289 -8.770 0.552 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.044 -6.000 1.052 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.267 -6.338 -0.157 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.342 -8.496 2.470 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.065 -7.432 4.068 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.679 -3.594 1.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -10.031 -4.782 4.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.015 -1.821 2.304 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.690 -2.410 4.035 1.00 0.00 H new ATOM 410 N GLY A 29 -3.211 -7.801 -0.095 1.00 0.00 N ATOM 411 CA GLY A 29 -2.119 -7.995 -1.096 1.00 0.00 C ATOM 412 C GLY A 29 -1.889 -6.721 -1.919 1.00 0.00 C ATOM 413 O GLY A 29 -1.311 -6.774 -2.988 1.00 0.00 O ATOM 0 H GLY A 29 -2.956 -7.240 0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.197 -8.272 -0.584 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.374 -8.820 -1.761 1.00 0.00 H new ATOM 417 N TRP A 30 -2.316 -5.575 -1.440 1.00 0.00 N ATOM 418 CA TRP A 30 -2.089 -4.318 -2.219 1.00 0.00 C ATOM 419 C TRP A 30 -1.969 -3.104 -1.283 1.00 0.00 C ATOM 420 O TRP A 30 -1.968 -3.239 -0.075 1.00 0.00 O ATOM 421 CB TRP A 30 -3.291 -4.200 -3.174 1.00 0.00 C ATOM 422 CG TRP A 30 -4.552 -3.894 -2.427 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.824 -2.727 -1.801 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.725 -4.740 -2.242 1.00 0.00 C ATOM 425 NE1 TRP A 30 -6.078 -2.806 -1.235 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.678 -4.024 -1.480 1.00 0.00 C ATOM 427 CE3 TRP A 30 -6.050 -6.046 -2.653 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.910 -4.582 -1.138 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -7.290 -6.611 -2.312 1.00 0.00 C ATOM 430 CH2 TRP A 30 -8.220 -5.879 -1.557 1.00 0.00 C ATOM 0 H TRP A 30 -2.806 -5.458 -0.553 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.153 -4.346 -2.777 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.100 -3.416 -3.907 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.411 -5.131 -3.728 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.166 -1.872 -1.752 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.511 -2.054 -0.699 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.342 -6.618 -3.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.620 -4.016 -0.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.529 -7.614 -2.632 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.173 -6.317 -1.300 1.00 0.00 H new ATOM 441 N CYS A 31 -1.863 -1.923 -1.840 1.00 0.00 N ATOM 442 CA CYS A 31 -1.737 -0.693 -0.997 1.00 0.00 C ATOM 443 C CYS A 31 -2.690 0.397 -1.504 1.00 0.00 C ATOM 444 O CYS A 31 -2.663 0.772 -2.662 1.00 0.00 O ATOM 445 CB CYS A 31 -0.280 -0.243 -1.151 1.00 0.00 C ATOM 446 SG CYS A 31 0.103 1.022 0.086 1.00 0.00 S ATOM 0 H CYS A 31 -1.858 -1.757 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.994 -0.884 0.045 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.388 -1.096 -1.032 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.116 0.153 -2.153 1.00 0.00 H new ATOM 451 N ALA A 32 -3.526 0.904 -0.635 1.00 0.00 N ATOM 452 CA ALA A 32 -4.491 1.974 -1.036 1.00 0.00 C ATOM 453 C ALA A 32 -4.794 2.876 0.168 1.00 0.00 C ATOM 454 O ALA A 32 -4.454 2.548 1.290 1.00 0.00 O ATOM 455 CB ALA A 32 -5.748 1.224 -1.476 1.00 0.00 C ATOM 0 H ALA A 32 -3.583 0.621 0.343 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.103 2.614 -1.828 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.509 1.940 -1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.506 0.566 -2.311 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.127 0.630 -0.644 1.00 0.00 H new ATOM 461 N VAL A 33 -5.432 4.004 -0.050 1.00 0.00 N ATOM 462 CA VAL A 33 -5.753 4.917 1.098 1.00 0.00 C ATOM 463 C VAL A 33 -6.547 4.151 2.163 1.00 0.00 C ATOM 464 O VAL A 33 -7.357 3.298 1.849 1.00 0.00 O ATOM 465 CB VAL A 33 -6.595 6.056 0.504 1.00 0.00 C ATOM 466 CG1 VAL A 33 -7.085 6.972 1.629 1.00 0.00 C ATOM 467 CG2 VAL A 33 -5.740 6.873 -0.464 1.00 0.00 C ATOM 0 H VAL A 33 -5.742 4.330 -0.965 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.855 5.303 1.580 1.00 0.00 H new ATOM 0 HB VAL A 33 -7.449 5.632 -0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.682 7.780 1.206 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.694 6.397 2.327 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.228 7.392 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.338 7.681 -0.885 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.887 7.293 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.384 6.229 -1.268 1.00 0.00 H new ATOM 477 N GLU A 34 -6.309 4.438 3.420 1.00 0.00 N ATOM 478 CA GLU A 34 -7.037 3.716 4.511 1.00 0.00 C ATOM 479 C GLU A 34 -8.545 3.976 4.421 1.00 0.00 C ATOM 480 O GLU A 34 -9.032 5.015 4.824 1.00 0.00 O ATOM 481 CB GLU A 34 -6.468 4.270 5.819 1.00 0.00 C ATOM 482 CG GLU A 34 -5.755 3.148 6.577 1.00 0.00 C ATOM 483 CD GLU A 34 -6.782 2.315 7.349 1.00 0.00 C ATOM 484 OE1 GLU A 34 -7.377 1.436 6.745 1.00 0.00 O ATOM 485 OE2 GLU A 34 -6.957 2.569 8.529 1.00 0.00 O ATOM 0 H GLU A 34 -5.642 5.141 3.738 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.903 2.637 4.439 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.772 5.083 5.611 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.269 4.685 6.430 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.209 2.514 5.879 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.022 3.569 7.265 1.00 0.00 H new ATOM 492 N ALA A 35 -9.281 3.032 3.891 1.00 0.00 N ATOM 493 CA ALA A 35 -10.760 3.205 3.766 1.00 0.00 C ATOM 494 C ALA A 35 -11.450 2.998 5.127 1.00 0.00 C ATOM 495 O ALA A 35 -12.160 3.873 5.585 1.00 0.00 O ATOM 496 CB ALA A 35 -11.211 2.146 2.754 1.00 0.00 C ATOM 0 H ALA A 35 -8.920 2.146 3.538 1.00 0.00 H new ATOM 0 HA ALA A 35 -11.024 4.210 3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -12.290 2.214 2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -10.708 2.315 1.802 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -10.956 1.154 3.127 1.00 0.00 H new ATOM 502 N PRO A 36 -11.226 1.850 5.738 1.00 0.00 N ATOM 503 CA PRO A 36 -11.851 1.562 7.055 1.00 0.00 C ATOM 504 C PRO A 36 -11.217 2.419 8.161 1.00 0.00 C ATOM 505 O PRO A 36 -9.998 2.522 8.190 1.00 0.00 O ATOM 506 CB PRO A 36 -11.564 0.078 7.274 1.00 0.00 C ATOM 507 CG PRO A 36 -10.348 -0.205 6.455 1.00 0.00 C ATOM 508 CD PRO A 36 -10.389 0.731 5.275 1.00 0.00 C ATOM 0 HA PRO A 36 -12.916 1.791 7.079 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.389 -0.139 8.328 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.406 -0.538 6.957 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.442 -0.048 7.041 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.338 -1.244 6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.390 1.068 4.998 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.818 0.248 4.397 1.00 0.00 H new TER 516 PRO A 36