USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 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+ 146:sc= 0.0164 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= 0 (180deg=-0.0243) USER MOD Single : A 15 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.0687) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -177:sc= 0.481 USER MOD Single : A 26 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.0549) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.00182 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 14.660 1.616 2.133 1.00 0.00 N ATOM 2 CA ASP A 1 14.617 2.142 0.735 1.00 0.00 C ATOM 3 C ASP A 1 13.233 1.902 0.114 1.00 0.00 C ATOM 4 O ASP A 1 12.361 1.310 0.726 1.00 0.00 O ATOM 5 CB ASP A 1 15.693 1.356 -0.024 1.00 0.00 C ATOM 6 CG ASP A 1 16.953 2.216 -0.169 1.00 0.00 C ATOM 7 OD1 ASP A 1 17.048 2.935 -1.150 1.00 0.00 O ATOM 8 OD2 ASP A 1 17.802 2.138 0.704 1.00 0.00 O ATOM 0 H1 ASP A 1 15.612 1.250 2.337 1.00 0.00 H new ATOM 0 H2 ASP A 1 14.434 2.382 2.799 1.00 0.00 H new ATOM 0 H3 ASP A 1 13.964 0.850 2.237 1.00 0.00 H new ATOM 0 HA ASP A 1 14.797 3.216 0.697 1.00 0.00 H new ATOM 0 HB2 ASP A 1 15.929 0.435 0.509 1.00 0.00 H new ATOM 0 HB3 ASP A 1 15.322 1.069 -1.008 1.00 0.00 H new ATOM 15 N GLY A 2 13.027 2.360 -1.096 1.00 0.00 N ATOM 16 CA GLY A 2 11.705 2.166 -1.766 1.00 0.00 C ATOM 17 C GLY A 2 10.991 3.516 -1.891 1.00 0.00 C ATOM 18 O GLY A 2 10.988 4.314 -0.973 1.00 0.00 O ATOM 0 H GLY A 2 13.721 2.862 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 2 11.847 1.725 -2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 2 11.093 1.471 -1.191 1.00 0.00 H new ATOM 22 N GLU A 3 10.384 3.772 -3.024 1.00 0.00 N ATOM 23 CA GLU A 3 9.664 5.070 -3.221 1.00 0.00 C ATOM 24 C GLU A 3 8.193 4.931 -2.810 1.00 0.00 C ATOM 25 O GLU A 3 7.806 3.967 -2.177 1.00 0.00 O ATOM 26 CB GLU A 3 9.786 5.371 -4.721 1.00 0.00 C ATOM 27 CG GLU A 3 10.436 6.744 -4.921 1.00 0.00 C ATOM 28 CD GLU A 3 10.967 6.854 -6.353 1.00 0.00 C ATOM 29 OE1 GLU A 3 12.112 6.491 -6.570 1.00 0.00 O ATOM 30 OE2 GLU A 3 10.220 7.299 -7.208 1.00 0.00 O ATOM 0 H GLU A 3 10.356 3.138 -3.822 1.00 0.00 H new ATOM 0 HA GLU A 3 10.084 5.871 -2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.383 4.601 -5.209 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.801 5.353 -5.187 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.709 7.534 -4.730 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.250 6.880 -4.209 1.00 0.00 H new ATOM 37 N CYS A 4 7.372 5.888 -3.162 1.00 0.00 N ATOM 38 CA CYS A 4 5.927 5.813 -2.786 1.00 0.00 C ATOM 39 C CYS A 4 5.138 5.055 -3.860 1.00 0.00 C ATOM 40 O CYS A 4 5.495 5.048 -5.025 1.00 0.00 O ATOM 41 CB CYS A 4 5.459 7.275 -2.678 1.00 0.00 C ATOM 42 SG CYS A 4 4.390 7.709 -4.081 1.00 0.00 S ATOM 0 H CYS A 4 7.639 6.717 -3.693 1.00 0.00 H new ATOM 0 HA CYS A 4 5.770 5.276 -1.850 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.918 7.421 -1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.323 7.938 -2.654 1.00 0.00 H new ATOM 47 N GLY A 5 4.069 4.414 -3.467 1.00 0.00 N ATOM 48 CA GLY A 5 3.243 3.646 -4.443 1.00 0.00 C ATOM 49 C GLY A 5 2.259 4.589 -5.143 1.00 0.00 C ATOM 50 O GLY A 5 2.620 5.670 -5.572 1.00 0.00 O ATOM 0 H GLY A 5 3.731 4.390 -2.505 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.887 3.165 -5.179 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.699 2.854 -3.929 1.00 0.00 H new ATOM 54 N GLY A 6 1.022 4.183 -5.266 1.00 0.00 N ATOM 55 CA GLY A 6 0.004 5.044 -5.938 1.00 0.00 C ATOM 56 C GLY A 6 -1.366 4.830 -5.277 1.00 0.00 C ATOM 57 O GLY A 6 -1.457 4.582 -4.090 1.00 0.00 O ATOM 0 H GLY A 6 0.671 3.287 -4.928 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.294 6.092 -5.866 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.050 4.800 -6.999 1.00 0.00 H new ATOM 61 N PHE A 7 -2.430 4.925 -6.037 1.00 0.00 N ATOM 62 CA PHE A 7 -3.799 4.733 -5.454 1.00 0.00 C ATOM 63 C PHE A 7 -4.103 3.244 -5.224 1.00 0.00 C ATOM 64 O PHE A 7 -4.841 2.893 -4.325 1.00 0.00 O ATOM 65 CB PHE A 7 -4.760 5.323 -6.494 1.00 0.00 C ATOM 66 CG PHE A 7 -6.028 5.790 -5.814 1.00 0.00 C ATOM 67 CD1 PHE A 7 -6.072 7.048 -5.200 1.00 0.00 C ATOM 68 CD2 PHE A 7 -7.159 4.965 -5.803 1.00 0.00 C ATOM 69 CE1 PHE A 7 -7.248 7.482 -4.577 1.00 0.00 C ATOM 70 CE2 PHE A 7 -8.336 5.400 -5.178 1.00 0.00 C ATOM 71 CZ PHE A 7 -8.380 6.657 -4.565 1.00 0.00 C ATOM 0 H PHE A 7 -2.412 5.127 -7.037 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.893 5.217 -4.482 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.285 6.157 -7.010 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.997 4.574 -7.250 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.199 7.683 -5.207 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.125 3.994 -6.276 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.283 8.453 -4.106 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.209 4.765 -5.170 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.287 6.991 -4.083 1.00 0.00 H new ATOM 81 N TRP A 8 -3.545 2.370 -6.026 1.00 0.00 N ATOM 82 CA TRP A 8 -3.808 0.907 -5.843 1.00 0.00 C ATOM 83 C TRP A 8 -2.632 0.085 -6.389 1.00 0.00 C ATOM 84 O TRP A 8 -2.730 -0.551 -7.422 1.00 0.00 O ATOM 85 CB TRP A 8 -5.088 0.627 -6.640 1.00 0.00 C ATOM 86 CG TRP A 8 -5.986 -0.275 -5.849 1.00 0.00 C ATOM 87 CD1 TRP A 8 -5.680 -1.535 -5.463 1.00 0.00 C ATOM 88 CD2 TRP A 8 -7.326 -0.007 -5.347 1.00 0.00 C ATOM 89 NE1 TRP A 8 -6.748 -2.058 -4.758 1.00 0.00 N ATOM 90 CE2 TRP A 8 -7.787 -1.153 -4.657 1.00 0.00 C ATOM 91 CE3 TRP A 8 -8.178 1.110 -5.420 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -9.048 -1.190 -4.063 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -9.450 1.076 -4.825 1.00 0.00 C ATOM 94 CH2 TRP A 8 -9.883 -0.072 -4.147 1.00 0.00 C ATOM 0 H TRP A 8 -2.920 2.605 -6.797 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.921 0.635 -4.794 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -5.601 1.562 -6.864 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -4.840 0.163 -7.595 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.753 -2.048 -5.672 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.767 -2.997 -4.361 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -7.852 2.000 -5.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.377 -2.077 -3.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -10.097 1.938 -4.890 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -10.861 -0.093 -3.690 1.00 0.00 H new ATOM 105 N TRP A 9 -1.522 0.092 -5.693 1.00 0.00 N ATOM 106 CA TRP A 9 -0.332 -0.692 -6.162 1.00 0.00 C ATOM 107 C TRP A 9 -0.216 -1.980 -5.344 1.00 0.00 C ATOM 108 O TRP A 9 -0.958 -2.189 -4.407 1.00 0.00 O ATOM 109 CB TRP A 9 0.880 0.212 -5.907 1.00 0.00 C ATOM 110 CG TRP A 9 0.901 1.358 -6.876 1.00 0.00 C ATOM 111 CD1 TRP A 9 -0.187 1.931 -7.444 1.00 0.00 C ATOM 112 CD2 TRP A 9 2.054 2.086 -7.386 1.00 0.00 C ATOM 113 NE1 TRP A 9 0.227 2.961 -8.264 1.00 0.00 N ATOM 114 CE2 TRP A 9 1.596 3.099 -8.261 1.00 0.00 C ATOM 115 CE3 TRP A 9 3.440 1.970 -7.175 1.00 0.00 C ATOM 116 CZ2 TRP A 9 2.476 3.964 -8.902 1.00 0.00 C ATOM 117 CZ3 TRP A 9 4.330 2.842 -7.823 1.00 0.00 C ATOM 118 CH2 TRP A 9 3.850 3.838 -8.682 1.00 0.00 C ATOM 0 H TRP A 9 -1.386 0.605 -4.822 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.408 -0.972 -7.213 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.847 0.593 -4.886 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.798 -0.367 -6.002 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.212 1.631 -7.282 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.406 3.549 -8.807 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.821 1.207 -6.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.100 4.728 -9.566 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.393 2.744 -7.657 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.540 4.507 -9.174 1.00 0.00 H new ATOM 129 N LYS A 10 0.708 -2.846 -5.680 1.00 0.00 N ATOM 130 CA LYS A 10 0.853 -4.115 -4.900 1.00 0.00 C ATOM 131 C LYS A 10 1.815 -3.909 -3.732 1.00 0.00 C ATOM 132 O LYS A 10 2.773 -3.164 -3.826 1.00 0.00 O ATOM 133 CB LYS A 10 1.425 -5.144 -5.873 1.00 0.00 C ATOM 134 CG LYS A 10 0.309 -6.087 -6.336 1.00 0.00 C ATOM 135 CD LYS A 10 0.193 -6.042 -7.863 1.00 0.00 C ATOM 136 CE LYS A 10 -0.218 -7.422 -8.392 1.00 0.00 C ATOM 137 NZ LYS A 10 -1.675 -7.541 -8.093 1.00 0.00 N ATOM 0 H LYS A 10 1.363 -2.731 -6.453 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.102 -4.440 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.869 -4.640 -6.732 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.220 -5.713 -5.391 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.521 -7.105 -6.008 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.638 -5.796 -5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.543 -5.294 -8.159 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.145 -5.743 -8.301 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.028 -7.505 -9.462 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.349 -8.215 -7.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.856 -8.439 -7.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.971 -6.749 -7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.215 -7.518 -8.982 1.00 0.00 H new ATOM 151 N CYS A 11 1.563 -4.563 -2.629 1.00 0.00 N ATOM 152 CA CYS A 11 2.458 -4.411 -1.448 1.00 0.00 C ATOM 153 C CYS A 11 2.454 -5.683 -0.599 1.00 0.00 C ATOM 154 O CYS A 11 1.545 -6.490 -0.675 1.00 0.00 O ATOM 155 CB CYS A 11 1.865 -3.239 -0.664 1.00 0.00 C ATOM 156 SG CYS A 11 2.786 -2.987 0.875 1.00 0.00 S ATOM 0 H CYS A 11 0.775 -5.196 -2.496 1.00 0.00 H new ATOM 0 HA CYS A 11 3.495 -4.236 -1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.899 -2.333 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.816 -3.435 -0.441 1.00 0.00 H new ATOM 161 N GLY A 12 3.457 -5.854 0.222 1.00 0.00 N ATOM 162 CA GLY A 12 3.515 -7.059 1.098 1.00 0.00 C ATOM 163 C GLY A 12 2.972 -6.697 2.480 1.00 0.00 C ATOM 164 O GLY A 12 1.860 -6.219 2.610 1.00 0.00 O ATOM 0 H GLY A 12 4.240 -5.208 0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.929 -7.869 0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.542 -7.417 1.179 1.00 0.00 H new ATOM 168 N ARG A 13 3.747 -6.909 3.512 1.00 0.00 N ATOM 169 CA ARG A 13 3.276 -6.562 4.889 1.00 0.00 C ATOM 170 C ARG A 13 3.638 -5.109 5.210 1.00 0.00 C ATOM 171 O ARG A 13 2.877 -4.394 5.835 1.00 0.00 O ATOM 172 CB ARG A 13 4.007 -7.529 5.824 1.00 0.00 C ATOM 173 CG ARG A 13 3.152 -7.789 7.069 1.00 0.00 C ATOM 174 CD ARG A 13 3.397 -6.681 8.099 1.00 0.00 C ATOM 175 NE ARG A 13 3.244 -7.344 9.426 1.00 0.00 N ATOM 176 CZ ARG A 13 4.225 -7.310 10.291 1.00 0.00 C ATOM 177 NH1 ARG A 13 4.554 -6.181 10.863 1.00 0.00 N ATOM 178 NH2 ARG A 13 4.876 -8.407 10.581 1.00 0.00 N ATOM 0 H ARG A 13 4.685 -7.307 3.462 1.00 0.00 H new ATOM 0 HA ARG A 13 2.195 -6.652 4.994 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.209 -8.467 5.307 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.971 -7.111 6.114 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.097 -7.821 6.798 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.401 -8.760 7.498 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.392 -6.250 7.986 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.682 -5.867 7.980 1.00 0.00 H new ATOM 0 HE ARG A 13 2.375 -7.824 9.659 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.046 -5.327 10.635 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.319 -6.155 11.537 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.618 -9.286 10.133 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.641 -8.383 11.255 1.00 0.00 H new ATOM 192 N GLY A 14 4.790 -4.673 4.776 1.00 0.00 N ATOM 193 CA GLY A 14 5.218 -3.268 5.033 1.00 0.00 C ATOM 194 C GLY A 14 6.514 -2.984 4.270 1.00 0.00 C ATOM 195 O GLY A 14 7.378 -2.272 4.748 1.00 0.00 O ATOM 0 H GLY A 14 5.459 -5.236 4.250 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.438 -2.575 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.370 -3.112 6.101 1.00 0.00 H new ATOM 199 N LYS A 15 6.660 -3.536 3.088 1.00 0.00 N ATOM 200 CA LYS A 15 7.908 -3.299 2.301 1.00 0.00 C ATOM 201 C LYS A 15 7.755 -2.055 1.408 1.00 0.00 C ATOM 202 O LYS A 15 8.389 -1.050 1.664 1.00 0.00 O ATOM 203 CB LYS A 15 8.123 -4.574 1.478 1.00 0.00 C ATOM 204 CG LYS A 15 9.210 -5.429 2.133 1.00 0.00 C ATOM 205 CD LYS A 15 9.865 -6.325 1.078 1.00 0.00 C ATOM 206 CE LYS A 15 11.377 -6.391 1.321 1.00 0.00 C ATOM 207 NZ LYS A 15 11.545 -7.265 2.519 1.00 0.00 N ATOM 0 H LYS A 15 5.971 -4.138 2.638 1.00 0.00 H new ATOM 0 HA LYS A 15 8.768 -3.102 2.941 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.193 -5.138 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.413 -4.317 0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.960 -4.789 2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.778 -6.040 2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.436 -7.326 1.121 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.664 -5.935 0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.897 -6.804 0.457 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.791 -5.398 1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.136 -6.779 3.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.613 -7.471 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.003 -8.155 2.238 1.00 0.00 H new ATOM 221 N PRO A 16 6.916 -2.148 0.397 1.00 0.00 N ATOM 222 CA PRO A 16 6.692 -0.993 -0.510 1.00 0.00 C ATOM 223 C PRO A 16 5.773 0.034 0.168 1.00 0.00 C ATOM 224 O PRO A 16 4.611 -0.241 0.405 1.00 0.00 O ATOM 225 CB PRO A 16 6.010 -1.615 -1.725 1.00 0.00 C ATOM 226 CG PRO A 16 5.351 -2.856 -1.211 1.00 0.00 C ATOM 227 CD PRO A 16 6.114 -3.312 0.007 1.00 0.00 C ATOM 0 HA PRO A 16 7.608 -0.464 -0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.280 -0.932 -2.159 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.733 -1.848 -2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.309 -2.659 -0.958 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.351 -3.633 -1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.439 -3.615 0.807 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.746 -4.171 -0.219 1.00 0.00 H new ATOM 235 N PRO A 17 6.326 1.184 0.466 1.00 0.00 N ATOM 236 CA PRO A 17 5.539 2.248 1.135 1.00 0.00 C ATOM 237 C PRO A 17 4.618 2.954 0.131 1.00 0.00 C ATOM 238 O PRO A 17 5.079 3.592 -0.795 1.00 0.00 O ATOM 239 CB PRO A 17 6.607 3.205 1.662 1.00 0.00 C ATOM 240 CG PRO A 17 7.797 2.998 0.778 1.00 0.00 C ATOM 241 CD PRO A 17 7.715 1.600 0.218 1.00 0.00 C ATOM 0 HA PRO A 17 4.888 1.866 1.921 1.00 0.00 H new ATOM 0 HB2 PRO A 17 6.263 4.238 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 17 6.849 2.990 2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.807 3.732 -0.027 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.720 3.130 1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.950 1.585 -0.846 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.423 0.933 0.710 1.00 0.00 H new ATOM 249 N CYS A 18 3.322 2.854 0.318 1.00 0.00 N ATOM 250 CA CYS A 18 2.374 3.539 -0.619 1.00 0.00 C ATOM 251 C CYS A 18 2.499 5.056 -0.434 1.00 0.00 C ATOM 252 O CYS A 18 2.946 5.523 0.598 1.00 0.00 O ATOM 253 CB CYS A 18 0.970 3.059 -0.228 1.00 0.00 C ATOM 254 SG CYS A 18 -0.011 2.757 -1.723 1.00 0.00 S ATOM 0 H CYS A 18 2.882 2.331 1.075 1.00 0.00 H new ATOM 0 HA CYS A 18 2.584 3.310 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.039 2.146 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.480 3.807 0.395 1.00 0.00 H new ATOM 259 N CYS A 19 2.123 5.831 -1.419 1.00 0.00 N ATOM 260 CA CYS A 19 2.241 7.317 -1.284 1.00 0.00 C ATOM 261 C CYS A 19 1.391 7.818 -0.109 1.00 0.00 C ATOM 262 O CYS A 19 0.416 7.197 0.269 1.00 0.00 O ATOM 263 CB CYS A 19 1.742 7.893 -2.611 1.00 0.00 C ATOM 264 SG CYS A 19 3.018 8.976 -3.307 1.00 0.00 S ATOM 0 H CYS A 19 1.741 5.503 -2.306 1.00 0.00 H new ATOM 0 HA CYS A 19 3.266 7.627 -1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.512 7.087 -3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.819 8.452 -2.455 1.00 0.00 H new ATOM 269 N LYS A 20 1.775 8.931 0.479 1.00 0.00 N ATOM 270 CA LYS A 20 1.017 9.487 1.647 1.00 0.00 C ATOM 271 C LYS A 20 -0.496 9.455 1.389 1.00 0.00 C ATOM 272 O LYS A 20 -0.971 9.931 0.374 1.00 0.00 O ATOM 273 CB LYS A 20 1.505 10.933 1.793 1.00 0.00 C ATOM 274 CG LYS A 20 2.608 11.003 2.855 1.00 0.00 C ATOM 275 CD LYS A 20 3.718 11.950 2.388 1.00 0.00 C ATOM 276 CE LYS A 20 4.749 11.168 1.567 1.00 0.00 C ATOM 277 NZ LYS A 20 5.641 12.202 0.969 1.00 0.00 N ATOM 0 H LYS A 20 2.587 9.480 0.196 1.00 0.00 H new ATOM 0 HA LYS A 20 1.188 8.902 2.551 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.883 11.297 0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.674 11.580 2.075 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.193 11.352 3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.017 10.009 3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.294 12.755 1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.200 12.414 3.248 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.312 10.479 2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.265 10.571 0.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.372 11.738 0.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.080 12.840 0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.094 12.750 1.728 1.00 0.00 H new ATOM 291 N GLY A 21 -1.249 8.892 2.301 1.00 0.00 N ATOM 292 CA GLY A 21 -2.731 8.815 2.119 1.00 0.00 C ATOM 293 C GLY A 21 -3.147 7.368 1.833 1.00 0.00 C ATOM 294 O GLY A 21 -4.248 6.961 2.148 1.00 0.00 O ATOM 0 H GLY A 21 -0.900 8.481 3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.235 9.177 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.039 9.460 1.297 1.00 0.00 H new ATOM 298 N TYR A 22 -2.278 6.592 1.229 1.00 0.00 N ATOM 299 CA TYR A 22 -2.620 5.174 0.913 1.00 0.00 C ATOM 300 C TYR A 22 -1.919 4.227 1.896 1.00 0.00 C ATOM 301 O TYR A 22 -0.724 4.315 2.110 1.00 0.00 O ATOM 302 CB TYR A 22 -2.108 4.930 -0.518 1.00 0.00 C ATOM 303 CG TYR A 22 -2.370 6.136 -1.398 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.636 6.731 -1.419 1.00 0.00 C ATOM 305 CD2 TYR A 22 -1.342 6.657 -2.191 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.875 7.845 -2.234 1.00 0.00 C ATOM 307 CE2 TYR A 22 -1.580 7.770 -3.004 1.00 0.00 C ATOM 308 CZ TYR A 22 -2.846 8.364 -3.027 1.00 0.00 C ATOM 309 OH TYR A 22 -3.080 9.463 -3.829 1.00 0.00 O ATOM 0 H TYR A 22 -1.344 6.884 0.941 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.691 4.991 0.994 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.039 4.717 -0.495 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.599 4.053 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.430 6.331 -0.806 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.364 6.199 -2.175 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.853 8.303 -2.250 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.785 8.171 -3.615 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.260 9.695 -4.313 1.00 0.00 H new ATOM 319 N ALA A 23 -2.653 3.319 2.485 1.00 0.00 N ATOM 320 CA ALA A 23 -2.038 2.351 3.443 1.00 0.00 C ATOM 321 C ALA A 23 -1.828 1.002 2.745 1.00 0.00 C ATOM 322 O ALA A 23 -2.584 0.625 1.870 1.00 0.00 O ATOM 323 CB ALA A 23 -3.053 2.214 4.582 1.00 0.00 C ATOM 0 H ALA A 23 -3.657 3.205 2.343 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.067 2.684 3.809 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.671 1.517 5.328 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.214 3.188 5.045 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.997 1.840 4.185 1.00 0.00 H new ATOM 329 N CYS A 24 -0.810 0.270 3.123 1.00 0.00 N ATOM 330 CA CYS A 24 -0.559 -1.056 2.475 1.00 0.00 C ATOM 331 C CYS A 24 -1.313 -2.162 3.220 1.00 0.00 C ATOM 332 O CYS A 24 -1.691 -2.006 4.368 1.00 0.00 O ATOM 333 CB CYS A 24 0.957 -1.268 2.571 1.00 0.00 C ATOM 334 SG CYS A 24 1.361 -3.014 2.307 1.00 0.00 S ATOM 0 H CYS A 24 -0.143 0.531 3.850 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.905 -1.083 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.466 -0.653 1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.315 -0.948 3.549 1.00 0.00 H new ATOM 339 N SER A 25 -1.539 -3.275 2.569 1.00 0.00 N ATOM 340 CA SER A 25 -2.275 -4.396 3.226 1.00 0.00 C ATOM 341 C SER A 25 -1.721 -5.755 2.791 1.00 0.00 C ATOM 342 O SER A 25 -1.727 -6.092 1.623 1.00 0.00 O ATOM 343 CB SER A 25 -3.727 -4.241 2.768 1.00 0.00 C ATOM 344 OG SER A 25 -4.551 -3.991 3.900 1.00 0.00 O ATOM 0 H SER A 25 -1.245 -3.455 1.609 1.00 0.00 H new ATOM 0 HA SER A 25 -2.175 -4.358 4.311 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.810 -3.421 2.055 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.057 -5.144 2.255 1.00 0.00 H new ATOM 0 HG SER A 25 -5.488 -3.944 3.618 1.00 0.00 H new ATOM 350 N LYS A 26 -1.261 -6.547 3.732 1.00 0.00 N ATOM 351 CA LYS A 26 -0.729 -7.901 3.385 1.00 0.00 C ATOM 352 C LYS A 26 -1.898 -8.848 3.094 1.00 0.00 C ATOM 353 O LYS A 26 -1.857 -9.629 2.161 1.00 0.00 O ATOM 354 CB LYS A 26 0.046 -8.364 4.626 1.00 0.00 C ATOM 355 CG LYS A 26 0.511 -9.813 4.440 1.00 0.00 C ATOM 356 CD LYS A 26 1.936 -9.829 3.877 1.00 0.00 C ATOM 357 CE LYS A 26 2.026 -10.829 2.719 1.00 0.00 C ATOM 358 NZ LYS A 26 1.980 -12.178 3.358 1.00 0.00 N ATOM 0 H LYS A 26 -1.232 -6.313 4.724 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.091 -7.886 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.906 -7.715 4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.586 -8.286 5.510 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.480 -10.340 5.393 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.164 -10.338 3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.211 -8.833 3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.643 -10.101 4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.200 -10.697 2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.948 -10.693 2.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.559 -12.843 2.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.352 -12.116 4.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.997 -12.516 3.386 1.00 0.00 H new ATOM 372 N THR A 27 -2.943 -8.769 3.882 1.00 0.00 N ATOM 373 CA THR A 27 -4.136 -9.646 3.657 1.00 0.00 C ATOM 374 C THR A 27 -4.700 -9.400 2.257 1.00 0.00 C ATOM 375 O THR A 27 -5.138 -10.313 1.582 1.00 0.00 O ATOM 376 CB THR A 27 -5.157 -9.233 4.727 1.00 0.00 C ATOM 377 OG1 THR A 27 -4.551 -9.283 6.011 1.00 0.00 O ATOM 378 CG2 THR A 27 -6.355 -10.184 4.689 1.00 0.00 C ATOM 0 H THR A 27 -3.022 -8.132 4.675 1.00 0.00 H new ATOM 0 HA THR A 27 -3.889 -10.705 3.728 1.00 0.00 H new ATOM 0 HB THR A 27 -5.496 -8.216 4.527 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.204 -9.017 6.692 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.078 -9.889 5.449 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.824 -10.140 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.018 -11.202 4.885 1.00 0.00 H new ATOM 386 N TRP A 28 -4.677 -8.169 1.816 1.00 0.00 N ATOM 387 CA TRP A 28 -5.195 -7.842 0.456 1.00 0.00 C ATOM 388 C TRP A 28 -4.077 -8.048 -0.575 1.00 0.00 C ATOM 389 O TRP A 28 -4.313 -8.505 -1.678 1.00 0.00 O ATOM 390 CB TRP A 28 -5.604 -6.361 0.514 1.00 0.00 C ATOM 391 CG TRP A 28 -6.645 -6.132 1.577 1.00 0.00 C ATOM 392 CD1 TRP A 28 -7.267 -7.098 2.296 1.00 0.00 C ATOM 393 CD2 TRP A 28 -7.189 -4.862 2.045 1.00 0.00 C ATOM 394 NE1 TRP A 28 -8.150 -6.500 3.177 1.00 0.00 N ATOM 395 CE2 TRP A 28 -8.141 -5.127 3.059 1.00 0.00 C ATOM 396 CE3 TRP A 28 -6.952 -3.520 1.694 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -8.831 -4.099 3.701 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -7.646 -2.483 2.338 1.00 0.00 C ATOM 399 CH2 TRP A 28 -8.585 -2.773 3.339 1.00 0.00 C ATOM 0 H TRP A 28 -4.319 -7.372 2.343 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.035 -8.474 0.168 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.728 -5.746 0.719 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.993 -6.049 -0.455 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.101 -8.161 2.197 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -8.737 -7.013 3.835 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.232 -3.286 0.924 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -9.551 -4.327 4.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.456 -1.457 2.061 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.117 -1.971 3.829 1.00 0.00 H new ATOM 410 N GLY A 29 -2.860 -7.715 -0.213 1.00 0.00 N ATOM 411 CA GLY A 29 -1.711 -7.888 -1.151 1.00 0.00 C ATOM 412 C GLY A 29 -1.460 -6.592 -1.933 1.00 0.00 C ATOM 413 O GLY A 29 -0.772 -6.599 -2.937 1.00 0.00 O ATOM 0 H GLY A 29 -2.615 -7.329 0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.816 -8.163 -0.593 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.918 -8.704 -1.843 1.00 0.00 H new ATOM 417 N TRP A 30 -2.001 -5.476 -1.489 1.00 0.00 N ATOM 418 CA TRP A 30 -1.771 -4.195 -2.227 1.00 0.00 C ATOM 419 C TRP A 30 -1.850 -2.994 -1.272 1.00 0.00 C ATOM 420 O TRP A 30 -2.122 -3.143 -0.097 1.00 0.00 O ATOM 421 CB TRP A 30 -2.870 -4.147 -3.308 1.00 0.00 C ATOM 422 CG TRP A 30 -4.201 -3.799 -2.713 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.538 -2.591 -2.210 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.381 -4.644 -2.573 1.00 0.00 C ATOM 425 NE1 TRP A 30 -5.840 -2.641 -1.758 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.405 -3.885 -1.960 1.00 0.00 C ATOM 427 CE3 TRP A 30 -5.657 -5.981 -2.910 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.661 -4.431 -1.694 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -6.920 -6.534 -2.644 1.00 0.00 C ATOM 430 CH2 TRP A 30 -7.919 -5.761 -2.037 1.00 0.00 C ATOM 0 H TRP A 30 -2.585 -5.401 -0.656 1.00 0.00 H new ATOM 0 HA TRP A 30 -0.778 -4.148 -2.675 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.605 -3.412 -4.067 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.934 -5.113 -3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.892 -1.726 -2.169 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.326 -1.855 -1.327 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.893 -6.586 -3.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.428 -3.831 -1.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.123 -7.561 -2.909 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.888 -6.193 -1.834 1.00 0.00 H new ATOM 441 N CYS A 31 -1.630 -1.803 -1.778 1.00 0.00 N ATOM 442 CA CYS A 31 -1.707 -0.587 -0.911 1.00 0.00 C ATOM 443 C CYS A 31 -2.588 0.481 -1.576 1.00 0.00 C ATOM 444 O CYS A 31 -2.396 0.841 -2.725 1.00 0.00 O ATOM 445 CB CYS A 31 -0.254 -0.105 -0.729 1.00 0.00 C ATOM 446 SG CYS A 31 0.315 0.813 -2.185 1.00 0.00 S ATOM 0 H CYS A 31 -1.400 -1.622 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.162 -0.798 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.186 0.530 0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.398 -0.961 -0.557 1.00 0.00 H new ATOM 451 N ALA A 32 -3.564 0.972 -0.856 1.00 0.00 N ATOM 452 CA ALA A 32 -4.491 2.008 -1.421 1.00 0.00 C ATOM 453 C ALA A 32 -5.000 2.928 -0.302 1.00 0.00 C ATOM 454 O ALA A 32 -4.621 2.782 0.843 1.00 0.00 O ATOM 455 CB ALA A 32 -5.648 1.211 -2.029 1.00 0.00 C ATOM 0 H ALA A 32 -3.763 0.700 0.107 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.002 2.645 -2.158 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.373 1.898 -2.465 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.265 0.547 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.131 0.620 -1.251 1.00 0.00 H new ATOM 461 N VAL A 33 -5.854 3.873 -0.621 1.00 0.00 N ATOM 462 CA VAL A 33 -6.377 4.802 0.438 1.00 0.00 C ATOM 463 C VAL A 33 -7.114 4.009 1.525 1.00 0.00 C ATOM 464 O VAL A 33 -7.877 3.106 1.236 1.00 0.00 O ATOM 465 CB VAL A 33 -7.355 5.759 -0.262 1.00 0.00 C ATOM 466 CG1 VAL A 33 -7.793 6.840 0.728 1.00 0.00 C ATOM 467 CG2 VAL A 33 -6.682 6.430 -1.463 1.00 0.00 C ATOM 0 H VAL A 33 -6.211 4.042 -1.562 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.562 5.345 0.917 1.00 0.00 H new ATOM 0 HB VAL A 33 -8.217 5.189 -0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -8.487 7.523 0.238 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.285 6.374 1.582 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.920 7.395 1.071 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.389 7.104 -1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.814 6.996 -1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.363 5.668 -2.174 1.00 0.00 H new ATOM 477 N GLU A 34 -6.894 4.347 2.771 1.00 0.00 N ATOM 478 CA GLU A 34 -7.582 3.621 3.883 1.00 0.00 C ATOM 479 C GLU A 34 -8.575 4.549 4.592 1.00 0.00 C ATOM 480 O GLU A 34 -8.192 5.494 5.257 1.00 0.00 O ATOM 481 CB GLU A 34 -6.462 3.192 4.837 1.00 0.00 C ATOM 482 CG GLU A 34 -6.497 1.671 5.016 1.00 0.00 C ATOM 483 CD GLU A 34 -6.434 1.325 6.506 1.00 0.00 C ATOM 484 OE1 GLU A 34 -5.359 1.417 7.073 1.00 0.00 O ATOM 485 OE2 GLU A 34 -7.466 0.970 7.055 1.00 0.00 O ATOM 0 H GLU A 34 -6.267 5.095 3.067 1.00 0.00 H new ATOM 0 HA GLU A 34 -8.155 2.766 3.523 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.494 3.500 4.441 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.583 3.685 5.802 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.408 1.264 4.577 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.658 1.214 4.491 1.00 0.00 H new ATOM 492 N ALA A 35 -9.851 4.278 4.453 1.00 0.00 N ATOM 493 CA ALA A 35 -10.887 5.135 5.115 1.00 0.00 C ATOM 494 C ALA A 35 -10.847 4.961 6.645 1.00 0.00 C ATOM 495 O ALA A 35 -10.737 5.936 7.362 1.00 0.00 O ATOM 496 CB ALA A 35 -12.229 4.661 4.545 1.00 0.00 C ATOM 0 H ALA A 35 -10.221 3.499 3.909 1.00 0.00 H new ATOM 0 HA ALA A 35 -10.718 6.195 4.923 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.038 5.245 4.985 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.232 4.794 3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.373 3.607 4.781 1.00 0.00 H new ATOM 502 N PRO A 36 -10.938 3.726 7.103 1.00 0.00 N ATOM 503 CA PRO A 36 -10.908 3.460 8.566 1.00 0.00 C ATOM 504 C PRO A 36 -9.497 3.678 9.134 1.00 0.00 C ATOM 505 O PRO A 36 -9.400 4.163 10.248 1.00 0.00 O ATOM 506 CB PRO A 36 -11.320 1.994 8.676 1.00 0.00 C ATOM 507 CG PRO A 36 -10.963 1.391 7.356 1.00 0.00 C ATOM 508 CD PRO A 36 -11.074 2.484 6.326 1.00 0.00 C ATOM 0 HA PRO A 36 -11.562 4.125 9.130 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.795 1.497 9.492 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.387 1.898 8.878 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.952 0.984 7.379 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.633 0.566 7.116 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.293 2.400 5.570 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.030 2.444 5.803 1.00 0.00 H new TER 516 PRO A 36