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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -123:sc= 0 (180deg=-0.045) 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 -137:sc= 1.46 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 13.712 8.352 -7.422 1.00 0.00 N ATOM 2 CA ASP A 1 12.689 9.439 -7.331 1.00 0.00 C ATOM 3 C ASP A 1 11.817 9.244 -6.080 1.00 0.00 C ATOM 4 O ASP A 1 10.631 8.980 -6.169 1.00 0.00 O ATOM 5 CB ASP A 1 11.851 9.308 -8.610 1.00 0.00 C ATOM 6 CG ASP A 1 12.125 10.499 -9.532 1.00 0.00 C ATOM 7 OD1 ASP A 1 13.033 10.401 -10.341 1.00 0.00 O ATOM 8 OD2 ASP A 1 11.420 11.489 -9.414 1.00 0.00 O ATOM 0 H1 ASP A 1 14.295 8.494 -8.271 1.00 0.00 H new ATOM 0 H2 ASP A 1 14.319 8.375 -6.578 1.00 0.00 H new ATOM 0 H3 ASP A 1 13.235 7.430 -7.481 1.00 0.00 H new ATOM 0 HA ASP A 1 13.141 10.427 -7.246 1.00 0.00 H new ATOM 0 HB2 ASP A 1 12.094 8.377 -9.121 1.00 0.00 H new ATOM 0 HB3 ASP A 1 10.791 9.267 -8.359 1.00 0.00 H new ATOM 15 N GLY A 2 12.401 9.373 -4.913 1.00 0.00 N ATOM 16 CA GLY A 2 11.618 9.194 -3.652 1.00 0.00 C ATOM 17 C GLY A 2 11.258 7.716 -3.472 1.00 0.00 C ATOM 18 O GLY A 2 11.925 6.838 -3.987 1.00 0.00 O ATOM 0 H GLY A 2 13.388 9.595 -4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.200 9.543 -2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 2 10.711 9.797 -3.687 1.00 0.00 H new ATOM 22 N GLU A 3 10.205 7.434 -2.742 1.00 0.00 N ATOM 23 CA GLU A 3 9.795 6.014 -2.526 1.00 0.00 C ATOM 24 C GLU A 3 8.318 5.941 -2.109 1.00 0.00 C ATOM 25 O GLU A 3 7.993 5.909 -0.936 1.00 0.00 O ATOM 26 CB GLU A 3 10.709 5.500 -1.406 1.00 0.00 C ATOM 27 CG GLU A 3 11.547 4.330 -1.926 1.00 0.00 C ATOM 28 CD GLU A 3 12.729 4.088 -0.984 1.00 0.00 C ATOM 29 OE1 GLU A 3 12.553 3.366 -0.016 1.00 0.00 O ATOM 30 OE2 GLU A 3 13.791 4.630 -1.245 1.00 0.00 O ATOM 0 H GLU A 3 9.612 8.128 -2.287 1.00 0.00 H new ATOM 0 HA GLU A 3 9.891 5.414 -3.431 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.361 6.301 -1.058 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.111 5.182 -0.552 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.933 3.432 -1.994 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.908 4.546 -2.931 1.00 0.00 H new ATOM 37 N CYS A 4 7.424 5.915 -3.068 1.00 0.00 N ATOM 38 CA CYS A 4 5.966 5.842 -2.741 1.00 0.00 C ATOM 39 C CYS A 4 5.229 5.000 -3.790 1.00 0.00 C ATOM 40 O CYS A 4 5.654 4.889 -4.927 1.00 0.00 O ATOM 41 CB CYS A 4 5.478 7.298 -2.750 1.00 0.00 C ATOM 42 SG CYS A 4 3.876 7.431 -3.591 1.00 0.00 S ATOM 0 H CYS A 4 7.642 5.941 -4.064 1.00 0.00 H new ATOM 0 HA CYS A 4 5.779 5.367 -1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.389 7.663 -1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.211 7.930 -3.251 1.00 0.00 H new ATOM 47 N GLY A 5 4.124 4.416 -3.412 1.00 0.00 N ATOM 48 CA GLY A 5 3.342 3.581 -4.367 1.00 0.00 C ATOM 49 C GLY A 5 2.227 4.429 -4.991 1.00 0.00 C ATOM 50 O GLY A 5 2.467 5.512 -5.493 1.00 0.00 O ATOM 0 H GLY A 5 3.727 4.483 -2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.997 3.191 -5.146 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.914 2.722 -3.850 1.00 0.00 H new ATOM 54 N GLY A 6 1.012 3.942 -4.960 1.00 0.00 N ATOM 55 CA GLY A 6 -0.126 4.711 -5.546 1.00 0.00 C ATOM 56 C GLY A 6 -1.404 4.431 -4.743 1.00 0.00 C ATOM 57 O GLY A 6 -1.349 4.100 -3.573 1.00 0.00 O ATOM 0 H GLY A 6 0.759 3.042 -4.552 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.098 5.778 -5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.270 4.429 -6.589 1.00 0.00 H new ATOM 61 N PHE A 7 -2.553 4.561 -5.362 1.00 0.00 N ATOM 62 CA PHE A 7 -3.839 4.302 -4.635 1.00 0.00 C ATOM 63 C PHE A 7 -4.122 2.795 -4.542 1.00 0.00 C ATOM 64 O PHE A 7 -4.754 2.335 -3.610 1.00 0.00 O ATOM 65 CB PHE A 7 -4.918 5.007 -5.467 1.00 0.00 C ATOM 66 CG PHE A 7 -6.276 4.793 -4.831 1.00 0.00 C ATOM 67 CD1 PHE A 7 -6.719 5.653 -3.816 1.00 0.00 C ATOM 68 CD2 PHE A 7 -7.088 3.734 -5.253 1.00 0.00 C ATOM 69 CE1 PHE A 7 -7.973 5.450 -3.224 1.00 0.00 C ATOM 70 CE2 PHE A 7 -8.340 3.532 -4.661 1.00 0.00 C ATOM 71 CZ PHE A 7 -8.783 4.389 -3.648 1.00 0.00 C ATOM 0 H PHE A 7 -2.657 4.835 -6.339 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.807 4.672 -3.610 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.701 6.073 -5.533 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.917 4.618 -6.485 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.094 6.472 -3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.748 3.072 -6.036 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.315 6.111 -2.441 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.965 2.714 -4.987 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.750 4.232 -3.193 1.00 0.00 H new ATOM 81 N TRP A 8 -3.667 2.024 -5.500 1.00 0.00 N ATOM 82 CA TRP A 8 -3.915 0.550 -5.461 1.00 0.00 C ATOM 83 C TRP A 8 -2.753 -0.194 -6.140 1.00 0.00 C ATOM 84 O TRP A 8 -2.872 -0.682 -7.249 1.00 0.00 O ATOM 85 CB TRP A 8 -5.239 0.357 -6.216 1.00 0.00 C ATOM 86 CG TRP A 8 -5.554 -1.103 -6.366 1.00 0.00 C ATOM 87 CD1 TRP A 8 -5.452 -2.030 -5.384 1.00 0.00 C ATOM 88 CD2 TRP A 8 -6.028 -1.811 -7.549 1.00 0.00 C ATOM 89 NE1 TRP A 8 -5.824 -3.262 -5.893 1.00 0.00 N ATOM 90 CE2 TRP A 8 -6.186 -3.179 -7.222 1.00 0.00 C ATOM 91 CE3 TRP A 8 -6.327 -1.406 -8.862 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -6.629 -4.111 -8.164 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -6.772 -2.341 -9.813 1.00 0.00 C ATOM 94 CH2 TRP A 8 -6.922 -3.689 -9.464 1.00 0.00 C ATOM 0 H TRP A 8 -3.135 2.352 -6.306 1.00 0.00 H new ATOM 0 HA TRP A 8 -3.978 0.152 -4.448 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.046 0.855 -5.679 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -5.175 0.824 -7.199 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.133 -1.839 -4.370 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -5.830 -4.126 -5.352 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -6.214 -0.369 -9.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.744 -5.149 -7.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.999 -2.018 -10.818 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -7.264 -4.402 -10.199 1.00 0.00 H new ATOM 105 N TRP A 9 -1.630 -0.279 -5.467 1.00 0.00 N ATOM 106 CA TRP A 9 -0.443 -0.989 -6.045 1.00 0.00 C ATOM 107 C TRP A 9 -0.278 -2.350 -5.355 1.00 0.00 C ATOM 108 O TRP A 9 -1.033 -2.688 -4.468 1.00 0.00 O ATOM 109 CB TRP A 9 0.756 -0.077 -5.747 1.00 0.00 C ATOM 110 CG TRP A 9 0.753 1.110 -6.667 1.00 0.00 C ATOM 111 CD1 TRP A 9 -0.349 1.700 -7.192 1.00 0.00 C ATOM 112 CD2 TRP A 9 1.893 1.867 -7.170 1.00 0.00 C ATOM 113 NE1 TRP A 9 0.044 2.766 -7.977 1.00 0.00 N ATOM 114 CE2 TRP A 9 1.413 2.911 -7.994 1.00 0.00 C ATOM 115 CE3 TRP A 9 3.282 1.751 -6.990 1.00 0.00 C ATOM 116 CZ2 TRP A 9 2.276 3.810 -8.613 1.00 0.00 C ATOM 117 CZ3 TRP A 9 4.156 2.655 -7.617 1.00 0.00 C ATOM 118 CH2 TRP A 9 3.654 3.682 -8.426 1.00 0.00 C ATOM 0 H TRP A 9 -1.483 0.115 -4.538 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.543 -1.177 -7.114 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.717 0.258 -4.711 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.684 -0.636 -5.867 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.369 1.387 -7.024 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.602 3.372 -8.483 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.679 0.963 -6.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.883 4.601 -9.234 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.222 2.557 -7.474 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.331 4.374 -8.904 1.00 0.00 H new ATOM 129 N LYS A 10 0.692 -3.137 -5.750 1.00 0.00 N ATOM 130 CA LYS A 10 0.873 -4.475 -5.096 1.00 0.00 C ATOM 131 C LYS A 10 1.830 -4.373 -3.908 1.00 0.00 C ATOM 132 O LYS A 10 2.891 -3.784 -4.002 1.00 0.00 O ATOM 133 CB LYS A 10 1.473 -5.386 -6.164 1.00 0.00 C ATOM 134 CG LYS A 10 0.360 -6.197 -6.836 1.00 0.00 C ATOM 135 CD LYS A 10 0.140 -5.690 -8.265 1.00 0.00 C ATOM 136 CE LYS A 10 -0.944 -4.605 -8.270 1.00 0.00 C ATOM 137 NZ LYS A 10 -0.349 -3.455 -9.012 1.00 0.00 N ATOM 0 H LYS A 10 1.361 -2.917 -6.488 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.075 -4.857 -4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.002 -4.791 -6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.204 -6.057 -5.714 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.626 -7.254 -6.852 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.563 -6.110 -6.263 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.071 -5.289 -8.666 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.156 -6.516 -8.912 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.852 -4.959 -8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.218 -4.318 -7.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.037 -2.676 -9.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.510 -3.133 -8.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.105 -3.754 -9.978 1.00 0.00 H new ATOM 151 N CYS A 11 1.465 -4.956 -2.796 1.00 0.00 N ATOM 152 CA CYS A 11 2.351 -4.914 -1.599 1.00 0.00 C ATOM 153 C CYS A 11 2.121 -6.150 -0.721 1.00 0.00 C ATOM 154 O CYS A 11 1.111 -6.824 -0.830 1.00 0.00 O ATOM 155 CB CYS A 11 1.949 -3.640 -0.852 1.00 0.00 C ATOM 156 SG CYS A 11 2.900 -3.496 0.679 1.00 0.00 S ATOM 0 H CYS A 11 0.588 -5.461 -2.667 1.00 0.00 H new ATOM 0 HA CYS A 11 3.407 -4.912 -1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.124 -2.768 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.883 -3.661 -0.627 1.00 0.00 H new ATOM 161 N GLY A 12 3.045 -6.443 0.159 1.00 0.00 N ATOM 162 CA GLY A 12 2.885 -7.619 1.062 1.00 0.00 C ATOM 163 C GLY A 12 2.463 -7.126 2.447 1.00 0.00 C ATOM 164 O GLY A 12 1.429 -6.500 2.601 1.00 0.00 O ATOM 0 H GLY A 12 3.907 -5.914 0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.137 -8.303 0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.821 -8.174 1.128 1.00 0.00 H new ATOM 168 N ARG A 13 3.258 -7.385 3.454 1.00 0.00 N ATOM 169 CA ARG A 13 2.909 -6.912 4.832 1.00 0.00 C ATOM 170 C ARG A 13 3.521 -5.522 5.086 1.00 0.00 C ATOM 171 O ARG A 13 3.870 -5.185 6.202 1.00 0.00 O ATOM 172 CB ARG A 13 3.520 -7.953 5.776 1.00 0.00 C ATOM 173 CG ARG A 13 2.522 -8.288 6.889 1.00 0.00 C ATOM 174 CD ARG A 13 2.714 -7.326 8.066 1.00 0.00 C ATOM 175 NE ARG A 13 2.091 -8.016 9.234 1.00 0.00 N ATOM 176 CZ ARG A 13 2.824 -8.375 10.256 1.00 0.00 C ATOM 177 NH1 ARG A 13 3.859 -9.157 10.078 1.00 0.00 N ATOM 178 NH2 ARG A 13 2.522 -7.955 11.457 1.00 0.00 N ATOM 0 H ARG A 13 4.134 -7.903 3.384 1.00 0.00 H new ATOM 0 HA ARG A 13 1.833 -6.815 4.977 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.777 -8.855 5.221 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.445 -7.569 6.207 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.503 -8.214 6.510 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.665 -9.316 7.221 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.771 -7.125 8.244 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.235 -6.366 7.873 1.00 0.00 H new ATOM 0 HE ARG A 13 1.089 -8.208 9.235 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.094 -9.487 9.142 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.430 -9.437 10.876 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.715 -7.347 11.597 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.094 -8.235 12.254 1.00 0.00 H new ATOM 192 N GLY A 14 3.656 -4.715 4.057 1.00 0.00 N ATOM 193 CA GLY A 14 4.245 -3.353 4.232 1.00 0.00 C ATOM 194 C GLY A 14 5.705 -3.353 3.760 1.00 0.00 C ATOM 195 O GLY A 14 6.547 -2.694 4.341 1.00 0.00 O ATOM 0 H GLY A 14 3.382 -4.945 3.102 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.670 -2.622 3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.192 -3.056 5.279 1.00 0.00 H new ATOM 199 N LYS A 15 6.011 -4.082 2.712 1.00 0.00 N ATOM 200 CA LYS A 15 7.420 -4.117 2.204 1.00 0.00 C ATOM 201 C LYS A 15 7.746 -2.830 1.426 1.00 0.00 C ATOM 202 O LYS A 15 8.594 -2.066 1.845 1.00 0.00 O ATOM 203 CB LYS A 15 7.504 -5.352 1.299 1.00 0.00 C ATOM 204 CG LYS A 15 8.125 -6.517 2.073 1.00 0.00 C ATOM 205 CD LYS A 15 7.370 -7.811 1.751 1.00 0.00 C ATOM 206 CE LYS A 15 8.270 -8.741 0.927 1.00 0.00 C ATOM 207 NZ LYS A 15 9.239 -9.325 1.901 1.00 0.00 N ATOM 0 H LYS A 15 5.348 -4.653 2.188 1.00 0.00 H new ATOM 0 HA LYS A 15 8.144 -4.175 3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.509 -5.626 0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.104 -5.128 0.417 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.177 -6.623 1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.084 -6.318 3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.066 -8.306 2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.460 -7.584 1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.686 -9.521 0.439 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.787 -8.191 0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.210 -9.115 1.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.077 -8.912 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.106 -10.355 1.947 1.00 0.00 H new ATOM 221 N PRO A 16 7.056 -2.623 0.325 1.00 0.00 N ATOM 222 CA PRO A 16 7.282 -1.403 -0.494 1.00 0.00 C ATOM 223 C PRO A 16 6.735 -0.169 0.238 1.00 0.00 C ATOM 224 O PRO A 16 5.644 -0.209 0.779 1.00 0.00 O ATOM 225 CB PRO A 16 6.492 -1.674 -1.772 1.00 0.00 C ATOM 226 CG PRO A 16 5.438 -2.657 -1.371 1.00 0.00 C ATOM 227 CD PRO A 16 6.019 -3.484 -0.253 1.00 0.00 C ATOM 0 HA PRO A 16 8.336 -1.203 -0.690 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.050 -0.758 -2.165 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.133 -2.079 -2.555 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.534 -2.143 -1.043 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.157 -3.289 -2.214 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.261 -3.746 0.485 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.438 -4.419 -0.625 1.00 0.00 H new ATOM 235 N PRO A 17 7.512 0.887 0.240 1.00 0.00 N ATOM 236 CA PRO A 17 7.092 2.136 0.921 1.00 0.00 C ATOM 237 C PRO A 17 5.971 2.833 0.140 1.00 0.00 C ATOM 238 O PRO A 17 6.215 3.506 -0.843 1.00 0.00 O ATOM 239 CB PRO A 17 8.361 2.986 0.930 1.00 0.00 C ATOM 240 CG PRO A 17 9.176 2.479 -0.216 1.00 0.00 C ATOM 241 CD PRO A 17 8.837 1.021 -0.385 1.00 0.00 C ATOM 0 HA PRO A 17 6.694 1.961 1.921 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.128 4.044 0.811 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.898 2.882 1.873 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.951 3.035 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.240 2.607 -0.019 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.812 0.737 -1.437 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.574 0.381 0.101 1.00 0.00 H new ATOM 249 N CYS A 18 4.744 2.684 0.577 1.00 0.00 N ATOM 250 CA CYS A 18 3.607 3.353 -0.130 1.00 0.00 C ATOM 251 C CYS A 18 3.651 4.860 0.156 1.00 0.00 C ATOM 252 O CYS A 18 4.397 5.311 1.006 1.00 0.00 O ATOM 253 CB CYS A 18 2.334 2.721 0.451 1.00 0.00 C ATOM 254 SG CYS A 18 2.226 0.991 -0.069 1.00 0.00 S ATOM 0 H CYS A 18 4.481 2.129 1.391 1.00 0.00 H new ATOM 0 HA CYS A 18 3.650 3.224 -1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.348 2.784 1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.455 3.269 0.111 1.00 0.00 H new ATOM 259 N CYS A 19 2.870 5.648 -0.542 1.00 0.00 N ATOM 260 CA CYS A 19 2.892 7.125 -0.293 1.00 0.00 C ATOM 261 C CYS A 19 2.449 7.422 1.146 1.00 0.00 C ATOM 262 O CYS A 19 1.642 6.711 1.715 1.00 0.00 O ATOM 263 CB CYS A 19 1.916 7.733 -1.302 1.00 0.00 C ATOM 264 SG CYS A 19 2.834 8.758 -2.480 1.00 0.00 S ATOM 0 H CYS A 19 2.224 5.337 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 19 3.891 7.544 -0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.381 6.943 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.168 8.334 -0.785 1.00 0.00 H new ATOM 269 N LYS A 20 2.984 8.465 1.736 1.00 0.00 N ATOM 270 CA LYS A 20 2.617 8.820 3.142 1.00 0.00 C ATOM 271 C LYS A 20 1.092 8.894 3.299 1.00 0.00 C ATOM 272 O LYS A 20 0.428 9.672 2.641 1.00 0.00 O ATOM 273 CB LYS A 20 3.256 10.188 3.394 1.00 0.00 C ATOM 274 CG LYS A 20 4.038 10.153 4.710 1.00 0.00 C ATOM 275 CD LYS A 20 5.097 11.259 4.710 1.00 0.00 C ATOM 276 CE LYS A 20 5.037 12.031 6.033 1.00 0.00 C ATOM 277 NZ LYS A 20 3.968 13.053 5.842 1.00 0.00 N ATOM 0 H LYS A 20 3.663 9.089 1.300 1.00 0.00 H new ATOM 0 HA LYS A 20 2.967 8.074 3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.921 10.448 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.486 10.958 3.437 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.359 10.287 5.552 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.514 9.180 4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.088 10.827 4.575 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.928 11.938 3.874 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.803 11.368 6.866 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.995 12.500 6.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.871 13.620 6.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.221 13.675 5.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.066 12.578 5.636 1.00 0.00 H new ATOM 291 N GLY A 21 0.539 8.077 4.162 1.00 0.00 N ATOM 292 CA GLY A 21 -0.942 8.081 4.366 1.00 0.00 C ATOM 293 C GLY A 21 -1.542 6.764 3.852 1.00 0.00 C ATOM 294 O GLY A 21 -2.615 6.365 4.262 1.00 0.00 O ATOM 0 H GLY A 21 1.051 7.406 4.735 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.172 8.208 5.424 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.388 8.925 3.839 1.00 0.00 H new ATOM 298 N TYR A 22 -0.857 6.089 2.959 1.00 0.00 N ATOM 299 CA TYR A 22 -1.386 4.800 2.416 1.00 0.00 C ATOM 300 C TYR A 22 -0.923 3.633 3.294 1.00 0.00 C ATOM 301 O TYR A 22 0.061 3.728 4.004 1.00 0.00 O ATOM 302 CB TYR A 22 -0.784 4.665 1.009 1.00 0.00 C ATOM 303 CG TYR A 22 -1.296 5.753 0.079 1.00 0.00 C ATOM 304 CD1 TYR A 22 -2.253 6.684 0.513 1.00 0.00 C ATOM 305 CD2 TYR A 22 -0.804 5.823 -1.228 1.00 0.00 C ATOM 306 CE1 TYR A 22 -2.711 7.678 -0.361 1.00 0.00 C ATOM 307 CE2 TYR A 22 -1.263 6.815 -2.101 1.00 0.00 C ATOM 308 CZ TYR A 22 -2.216 7.743 -1.667 1.00 0.00 C ATOM 309 OH TYR A 22 -2.671 8.719 -2.530 1.00 0.00 O ATOM 0 H TYR A 22 0.047 6.377 2.583 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.476 4.787 2.395 1.00 0.00 H new ATOM 0 HB2 TYR A 22 0.303 4.719 1.070 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.032 3.687 0.598 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.636 6.634 1.521 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.067 5.109 -1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.447 8.394 -0.026 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.882 6.865 -3.110 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.224 8.623 -3.397 1.00 0.00 H new ATOM 319 N ALA A 23 -1.624 2.531 3.242 1.00 0.00 N ATOM 320 CA ALA A 23 -1.236 1.346 4.059 1.00 0.00 C ATOM 321 C ALA A 23 -1.266 0.084 3.194 1.00 0.00 C ATOM 322 O ALA A 23 -2.015 -0.004 2.239 1.00 0.00 O ATOM 323 CB ALA A 23 -2.284 1.262 5.170 1.00 0.00 C ATOM 0 H ALA A 23 -2.454 2.401 2.664 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.228 1.434 4.463 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.064 0.411 5.814 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.263 2.178 5.760 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.273 1.137 4.729 1.00 0.00 H new ATOM 329 N CYS A 24 -0.456 -0.888 3.518 1.00 0.00 N ATOM 330 CA CYS A 24 -0.430 -2.143 2.710 1.00 0.00 C ATOM 331 C CYS A 24 -1.449 -3.153 3.246 1.00 0.00 C ATOM 332 O CYS A 24 -1.984 -2.996 4.328 1.00 0.00 O ATOM 333 CB CYS A 24 0.988 -2.687 2.867 1.00 0.00 C ATOM 334 SG CYS A 24 2.068 -1.923 1.634 1.00 0.00 S ATOM 0 H CYS A 24 0.189 -0.868 4.308 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.688 -1.959 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.360 -2.479 3.870 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.989 -3.770 2.745 1.00 0.00 H new ATOM 339 N SER A 25 -1.720 -4.187 2.490 1.00 0.00 N ATOM 340 CA SER A 25 -2.705 -5.211 2.940 1.00 0.00 C ATOM 341 C SER A 25 -2.136 -6.620 2.742 1.00 0.00 C ATOM 342 O SER A 25 -2.112 -7.142 1.644 1.00 0.00 O ATOM 343 CB SER A 25 -3.934 -4.994 2.057 1.00 0.00 C ATOM 344 OG SER A 25 -4.328 -3.629 2.117 1.00 0.00 O ATOM 0 H SER A 25 -1.299 -4.365 1.578 1.00 0.00 H new ATOM 0 HA SER A 25 -2.945 -5.116 3.999 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.709 -5.273 1.028 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.751 -5.634 2.390 1.00 0.00 H new ATOM 0 HG SER A 25 -5.303 -3.573 2.195 1.00 0.00 H new ATOM 350 N LYS A 26 -1.676 -7.235 3.804 1.00 0.00 N ATOM 351 CA LYS A 26 -1.107 -8.614 3.696 1.00 0.00 C ATOM 352 C LYS A 26 -2.191 -9.622 3.281 1.00 0.00 C ATOM 353 O LYS A 26 -1.913 -10.602 2.613 1.00 0.00 O ATOM 354 CB LYS A 26 -0.590 -8.931 5.104 1.00 0.00 C ATOM 355 CG LYS A 26 0.156 -10.266 5.097 1.00 0.00 C ATOM 356 CD LYS A 26 0.429 -10.702 6.539 1.00 0.00 C ATOM 357 CE LYS A 26 -0.404 -11.945 6.868 1.00 0.00 C ATOM 358 NZ LYS A 26 -0.981 -11.686 8.219 1.00 0.00 N ATOM 0 H LYS A 26 -1.670 -6.840 4.744 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.323 -8.676 2.941 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.073 -8.136 5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.423 -8.974 5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.435 -11.023 4.582 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.094 -10.168 4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.489 -10.918 6.669 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.181 -9.894 7.227 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.189 -12.099 6.128 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.214 -12.843 6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.564 -12.497 8.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.211 -11.550 8.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.570 -10.830 8.186 1.00 0.00 H new ATOM 372 N THR A 27 -3.420 -9.389 3.675 1.00 0.00 N ATOM 373 CA THR A 27 -4.528 -10.334 3.311 1.00 0.00 C ATOM 374 C THR A 27 -5.057 -10.039 1.902 1.00 0.00 C ATOM 375 O THR A 27 -5.426 -10.938 1.170 1.00 0.00 O ATOM 376 CB THR A 27 -5.627 -10.081 4.351 1.00 0.00 C ATOM 377 OG1 THR A 27 -5.082 -10.214 5.656 1.00 0.00 O ATOM 378 CG2 THR A 27 -6.759 -11.095 4.165 1.00 0.00 C ATOM 0 H THR A 27 -3.706 -8.585 4.234 1.00 0.00 H new ATOM 0 HA THR A 27 -4.189 -11.370 3.309 1.00 0.00 H new ATOM 0 HB THR A 27 -6.022 -9.073 4.220 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.783 -10.051 6.321 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.537 -10.911 4.906 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.179 -10.992 3.164 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.368 -12.104 4.292 1.00 0.00 H new ATOM 386 N TRP A 28 -5.106 -8.788 1.525 1.00 0.00 N ATOM 387 CA TRP A 28 -5.623 -8.425 0.167 1.00 0.00 C ATOM 388 C TRP A 28 -4.536 -8.647 -0.891 1.00 0.00 C ATOM 389 O TRP A 28 -4.799 -9.169 -1.958 1.00 0.00 O ATOM 390 CB TRP A 28 -5.992 -6.937 0.257 1.00 0.00 C ATOM 391 CG TRP A 28 -7.026 -6.713 1.323 1.00 0.00 C ATOM 392 CD1 TRP A 28 -7.688 -7.688 1.996 1.00 0.00 C ATOM 393 CD2 TRP A 28 -7.523 -5.448 1.851 1.00 0.00 C ATOM 394 NE1 TRP A 28 -8.549 -7.101 2.901 1.00 0.00 N ATOM 395 CE2 TRP A 28 -8.488 -5.725 2.848 1.00 0.00 C ATOM 396 CE3 TRP A 28 -7.234 -4.102 1.565 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -9.142 -4.705 3.537 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -7.893 -3.072 2.256 1.00 0.00 C ATOM 399 CH2 TRP A 28 -8.845 -3.373 3.240 1.00 0.00 C ATOM 0 H TRP A 28 -4.810 -7.998 2.099 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.478 -9.036 -0.122 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.101 -6.348 0.477 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -6.372 -6.592 -0.705 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -7.562 -8.750 1.848 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.157 -7.622 3.533 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.501 -3.859 0.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -9.873 -4.943 4.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.665 -2.041 2.028 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.348 -2.576 3.768 1.00 0.00 H new ATOM 410 N GLY A 29 -3.320 -8.262 -0.597 1.00 0.00 N ATOM 411 CA GLY A 29 -2.206 -8.456 -1.574 1.00 0.00 C ATOM 412 C GLY A 29 -1.870 -7.141 -2.293 1.00 0.00 C ATOM 413 O GLY A 29 -1.217 -7.149 -3.320 1.00 0.00 O ATOM 0 H GLY A 29 -3.050 -7.820 0.282 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.322 -8.827 -1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.487 -9.213 -2.306 1.00 0.00 H new ATOM 417 N TRP A 30 -2.300 -6.015 -1.771 1.00 0.00 N ATOM 418 CA TRP A 30 -1.984 -4.715 -2.442 1.00 0.00 C ATOM 419 C TRP A 30 -1.899 -3.574 -1.412 1.00 0.00 C ATOM 420 O TRP A 30 -2.097 -3.777 -0.231 1.00 0.00 O ATOM 421 CB TRP A 30 -3.119 -4.499 -3.460 1.00 0.00 C ATOM 422 CG TRP A 30 -4.394 -4.104 -2.781 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.614 -2.920 -2.166 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.635 -4.860 -2.663 1.00 0.00 C ATOM 425 NE1 TRP A 30 -5.899 -2.905 -1.670 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.572 -4.075 -1.952 1.00 0.00 C ATOM 427 CE3 TRP A 30 -6.032 -6.139 -3.099 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.860 -4.543 -1.681 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -7.328 -6.610 -2.829 1.00 0.00 C ATOM 430 CH2 TRP A 30 -8.239 -5.812 -2.122 1.00 0.00 C ATOM 0 H TRP A 30 -2.852 -5.941 -0.916 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.013 -4.729 -2.938 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.829 -3.726 -4.172 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.277 -5.414 -4.031 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.898 -2.116 -2.078 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.304 -2.123 -1.156 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.337 -6.761 -3.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.558 -3.927 -1.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.624 -7.592 -3.168 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.234 -6.179 -1.919 1.00 0.00 H new ATOM 441 N CYS A 31 -1.604 -2.380 -1.862 1.00 0.00 N ATOM 442 CA CYS A 31 -1.501 -1.212 -0.930 1.00 0.00 C ATOM 443 C CYS A 31 -2.503 -0.129 -1.343 1.00 0.00 C ATOM 444 O CYS A 31 -2.638 0.187 -2.511 1.00 0.00 O ATOM 445 CB CYS A 31 -0.068 -0.692 -1.082 1.00 0.00 C ATOM 446 SG CYS A 31 0.285 0.512 0.223 1.00 0.00 S ATOM 0 H CYS A 31 -1.429 -2.161 -2.843 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.722 -1.489 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.638 -1.521 -1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.060 -0.230 -2.061 1.00 0.00 H new ATOM 451 N ALA A 32 -3.201 0.445 -0.395 1.00 0.00 N ATOM 452 CA ALA A 32 -4.193 1.510 -0.730 1.00 0.00 C ATOM 453 C ALA A 32 -4.247 2.556 0.390 1.00 0.00 C ATOM 454 O ALA A 32 -3.542 2.456 1.374 1.00 0.00 O ATOM 455 CB ALA A 32 -5.535 0.781 -0.855 1.00 0.00 C ATOM 0 H ALA A 32 -3.126 0.221 0.597 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.934 2.041 -1.646 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.318 1.499 -1.101 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.470 0.031 -1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.774 0.294 0.090 1.00 0.00 H new ATOM 461 N VAL A 33 -5.081 3.556 0.247 1.00 0.00 N ATOM 462 CA VAL A 33 -5.180 4.608 1.309 1.00 0.00 C ATOM 463 C VAL A 33 -5.949 4.057 2.516 1.00 0.00 C ATOM 464 O VAL A 33 -6.790 3.188 2.382 1.00 0.00 O ATOM 465 CB VAL A 33 -5.939 5.779 0.672 1.00 0.00 C ATOM 466 CG1 VAL A 33 -5.833 7.008 1.583 1.00 0.00 C ATOM 467 CG2 VAL A 33 -5.333 6.115 -0.694 1.00 0.00 C ATOM 0 H VAL A 33 -5.696 3.690 -0.556 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.199 4.922 1.665 1.00 0.00 H new ATOM 0 HB VAL A 33 -6.984 5.499 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.371 7.842 1.133 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.267 6.778 2.556 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.785 7.278 1.709 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.878 6.947 -1.139 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.286 6.392 -0.569 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -5.403 5.245 -1.347 1.00 0.00 H new ATOM 477 N GLU A 34 -5.664 4.559 3.693 1.00 0.00 N ATOM 478 CA GLU A 34 -6.375 4.066 4.916 1.00 0.00 C ATOM 479 C GLU A 34 -7.850 4.493 4.899 1.00 0.00 C ATOM 480 O GLU A 34 -8.695 3.847 5.487 1.00 0.00 O ATOM 481 CB GLU A 34 -5.644 4.713 6.095 1.00 0.00 C ATOM 482 CG GLU A 34 -4.264 4.071 6.261 1.00 0.00 C ATOM 483 CD GLU A 34 -3.628 4.553 7.567 1.00 0.00 C ATOM 484 OE1 GLU A 34 -2.955 5.569 7.534 1.00 0.00 O ATOM 485 OE2 GLU A 34 -3.826 3.895 8.578 1.00 0.00 O ATOM 0 H GLU A 34 -4.971 5.288 3.860 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.366 2.978 4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.539 5.785 5.927 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.226 4.589 7.008 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.355 2.985 6.268 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.626 4.332 5.416 1.00 0.00 H new ATOM 492 N ALA A 35 -8.163 5.576 4.226 1.00 0.00 N ATOM 493 CA ALA A 35 -9.581 6.048 4.168 1.00 0.00 C ATOM 494 C ALA A 35 -10.455 5.030 3.420 1.00 0.00 C ATOM 495 O ALA A 35 -9.980 4.329 2.547 1.00 0.00 O ATOM 496 CB ALA A 35 -9.529 7.371 3.398 1.00 0.00 C ATOM 0 H ALA A 35 -7.495 6.153 3.714 1.00 0.00 H new ATOM 0 HA ALA A 35 -10.013 6.168 5.162 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -10.535 7.782 3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.892 8.077 3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -9.123 7.196 2.402 1.00 0.00 H new ATOM 502 N PRO A 36 -11.712 4.984 3.792 1.00 0.00 N ATOM 503 CA PRO A 36 -12.668 4.043 3.149 1.00 0.00 C ATOM 504 C PRO A 36 -12.993 4.488 1.716 1.00 0.00 C ATOM 505 O PRO A 36 -13.170 3.619 0.876 1.00 0.00 O ATOM 506 CB PRO A 36 -13.905 4.123 4.041 1.00 0.00 C ATOM 507 CG PRO A 36 -13.821 5.461 4.702 1.00 0.00 C ATOM 508 CD PRO A 36 -12.359 5.796 4.834 1.00 0.00 C ATOM 0 HA PRO A 36 -12.274 3.030 3.063 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.820 4.029 3.456 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.913 3.319 4.777 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.338 6.217 4.110 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.301 5.439 5.680 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.178 6.860 4.681 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.981 5.548 5.826 1.00 0.00 H new TER 516 PRO A 36