USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 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+ 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 -79:sc= 1.7 USER MOD Single : A 25 SER OG : rot 177:sc= 1.51 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0128 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 15.198 4.919 -2.064 1.00 0.00 N ATOM 2 CA ASP A 1 14.938 3.480 -1.749 1.00 0.00 C ATOM 3 C ASP A 1 13.446 3.160 -1.916 1.00 0.00 C ATOM 4 O ASP A 1 12.736 2.921 -0.954 1.00 0.00 O ATOM 5 CB ASP A 1 15.378 3.307 -0.289 1.00 0.00 C ATOM 6 CG ASP A 1 15.676 1.830 -0.010 1.00 0.00 C ATOM 7 OD1 ASP A 1 14.734 1.083 0.202 1.00 0.00 O ATOM 8 OD2 ASP A 1 16.843 1.472 -0.012 1.00 0.00 O ATOM 0 H1 ASP A 1 16.211 5.122 -1.947 1.00 0.00 H new ATOM 0 H2 ASP A 1 14.916 5.116 -3.046 1.00 0.00 H new ATOM 0 H3 ASP A 1 14.647 5.521 -1.419 1.00 0.00 H new ATOM 0 HA ASP A 1 15.477 2.805 -2.414 1.00 0.00 H new ATOM 0 HB2 ASP A 1 16.264 3.910 -0.093 1.00 0.00 H new ATOM 0 HB3 ASP A 1 14.595 3.663 0.381 1.00 0.00 H new ATOM 15 N GLY A 2 12.967 3.155 -3.135 1.00 0.00 N ATOM 16 CA GLY A 2 11.526 2.851 -3.375 1.00 0.00 C ATOM 17 C GLY A 2 10.713 4.149 -3.359 1.00 0.00 C ATOM 18 O GLY A 2 10.763 4.914 -2.414 1.00 0.00 O ATOM 0 H GLY A 2 13.514 3.349 -3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 2 11.406 2.348 -4.334 1.00 0.00 H new ATOM 0 HA3 GLY A 2 11.156 2.170 -2.609 1.00 0.00 H new ATOM 22 N GLU A 3 9.961 4.398 -4.404 1.00 0.00 N ATOM 23 CA GLU A 3 9.134 5.644 -4.462 1.00 0.00 C ATOM 24 C GLU A 3 7.800 5.431 -3.736 1.00 0.00 C ATOM 25 O GLU A 3 7.629 4.470 -3.008 1.00 0.00 O ATOM 26 CB GLU A 3 8.903 5.899 -5.957 1.00 0.00 C ATOM 27 CG GLU A 3 9.288 7.342 -6.297 1.00 0.00 C ATOM 28 CD GLU A 3 8.550 7.786 -7.562 1.00 0.00 C ATOM 29 OE1 GLU A 3 7.408 8.203 -7.444 1.00 0.00 O ATOM 30 OE2 GLU A 3 9.138 7.706 -8.628 1.00 0.00 O ATOM 0 H GLU A 3 9.884 3.791 -5.220 1.00 0.00 H new ATOM 0 HA GLU A 3 9.624 6.488 -3.977 1.00 0.00 H new ATOM 0 HB2 GLU A 3 9.497 5.204 -6.551 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.858 5.722 -6.209 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.036 8.002 -5.467 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.365 7.416 -6.447 1.00 0.00 H new ATOM 37 N CYS A 4 6.856 6.317 -3.930 1.00 0.00 N ATOM 38 CA CYS A 4 5.533 6.163 -3.248 1.00 0.00 C ATOM 39 C CYS A 4 4.593 5.310 -4.115 1.00 0.00 C ATOM 40 O CYS A 4 4.702 5.283 -5.329 1.00 0.00 O ATOM 41 CB CYS A 4 4.999 7.594 -3.063 1.00 0.00 C ATOM 42 SG CYS A 4 3.542 7.877 -4.105 1.00 0.00 S ATOM 0 H CYS A 4 6.943 7.138 -4.529 1.00 0.00 H new ATOM 0 HA CYS A 4 5.612 5.653 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.741 7.758 -2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.778 8.313 -3.316 1.00 0.00 H new ATOM 47 N GLY A 5 3.685 4.606 -3.492 1.00 0.00 N ATOM 48 CA GLY A 5 2.737 3.738 -4.250 1.00 0.00 C ATOM 49 C GLY A 5 1.637 4.587 -4.894 1.00 0.00 C ATOM 50 O GLY A 5 1.847 5.732 -5.249 1.00 0.00 O ATOM 0 H GLY A 5 3.559 4.596 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.276 3.185 -5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.292 3.002 -3.580 1.00 0.00 H new ATOM 54 N GLY A 6 0.463 4.029 -5.050 1.00 0.00 N ATOM 55 CA GLY A 6 -0.659 4.793 -5.673 1.00 0.00 C ATOM 56 C GLY A 6 -1.964 4.495 -4.925 1.00 0.00 C ATOM 57 O GLY A 6 -1.988 4.411 -3.712 1.00 0.00 O ATOM 0 H GLY A 6 0.233 3.075 -4.772 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.446 5.862 -5.641 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.760 4.519 -6.723 1.00 0.00 H new ATOM 61 N PHE A 7 -3.049 4.342 -5.642 1.00 0.00 N ATOM 62 CA PHE A 7 -4.363 4.055 -4.980 1.00 0.00 C ATOM 63 C PHE A 7 -4.594 2.542 -4.833 1.00 0.00 C ATOM 64 O PHE A 7 -5.403 2.112 -4.032 1.00 0.00 O ATOM 65 CB PHE A 7 -5.416 4.680 -5.902 1.00 0.00 C ATOM 66 CG PHE A 7 -5.550 6.154 -5.589 1.00 0.00 C ATOM 67 CD1 PHE A 7 -4.478 7.025 -5.832 1.00 0.00 C ATOM 68 CD2 PHE A 7 -6.744 6.651 -5.052 1.00 0.00 C ATOM 69 CE1 PHE A 7 -4.603 8.388 -5.538 1.00 0.00 C ATOM 70 CE2 PHE A 7 -6.868 8.014 -4.759 1.00 0.00 C ATOM 71 CZ PHE A 7 -5.796 8.883 -5.002 1.00 0.00 C ATOM 0 H PHE A 7 -3.084 4.403 -6.660 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.405 4.465 -3.971 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -5.129 4.543 -6.945 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.375 4.180 -5.767 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.556 6.644 -6.246 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.570 5.982 -4.864 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.777 9.058 -5.725 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.790 8.396 -4.346 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.891 9.935 -4.775 1.00 0.00 H new ATOM 81 N TRP A 8 -3.892 1.734 -5.593 1.00 0.00 N ATOM 82 CA TRP A 8 -4.071 0.250 -5.491 1.00 0.00 C ATOM 83 C TRP A 8 -2.861 -0.462 -6.119 1.00 0.00 C ATOM 84 O TRP A 8 -2.978 -1.148 -7.118 1.00 0.00 O ATOM 85 CB TRP A 8 -5.360 -0.049 -6.272 1.00 0.00 C ATOM 86 CG TRP A 8 -5.823 -1.453 -6.006 1.00 0.00 C ATOM 87 CD1 TRP A 8 -5.174 -2.368 -5.244 1.00 0.00 C ATOM 88 CD2 TRP A 8 -7.027 -2.112 -6.492 1.00 0.00 C ATOM 89 NE1 TRP A 8 -5.904 -3.542 -5.236 1.00 0.00 N ATOM 90 CE2 TRP A 8 -7.055 -3.434 -5.991 1.00 0.00 C ATOM 91 CE3 TRP A 8 -8.089 -1.694 -7.314 1.00 0.00 C ATOM 92 CZ2 TRP A 8 -8.098 -4.310 -6.293 1.00 0.00 C ATOM 93 CZ3 TRP A 8 -9.141 -2.572 -7.620 1.00 0.00 C ATOM 94 CH2 TRP A 8 -9.144 -3.878 -7.112 1.00 0.00 C ATOM 0 H TRP A 8 -3.202 2.039 -6.280 1.00 0.00 H new ATOM 0 HA TRP A 8 -4.141 -0.098 -4.461 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.139 0.658 -5.984 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -5.185 0.086 -7.339 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.239 -2.206 -4.728 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -5.626 -4.385 -4.734 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -8.095 -0.690 -7.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -8.097 -5.315 -5.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -9.952 -2.239 -8.250 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -9.954 -4.550 -7.353 1.00 0.00 H new ATOM 105 N TRP A 9 -1.699 -0.297 -5.534 1.00 0.00 N ATOM 106 CA TRP A 9 -0.470 -0.956 -6.086 1.00 0.00 C ATOM 107 C TRP A 9 -0.197 -2.260 -5.326 1.00 0.00 C ATOM 108 O TRP A 9 -0.713 -2.469 -4.251 1.00 0.00 O ATOM 109 CB TRP A 9 0.666 0.051 -5.853 1.00 0.00 C ATOM 110 CG TRP A 9 0.532 1.220 -6.786 1.00 0.00 C ATOM 111 CD1 TRP A 9 -0.629 1.672 -7.324 1.00 0.00 C ATOM 112 CD2 TRP A 9 1.580 2.095 -7.295 1.00 0.00 C ATOM 113 NE1 TRP A 9 -0.357 2.767 -8.119 1.00 0.00 N ATOM 114 CE2 TRP A 9 0.987 3.068 -8.134 1.00 0.00 C ATOM 115 CE3 TRP A 9 2.973 2.142 -7.110 1.00 0.00 C ATOM 116 CZ2 TRP A 9 1.746 4.052 -8.763 1.00 0.00 C ATOM 117 CZ3 TRP A 9 3.741 3.130 -7.745 1.00 0.00 C ATOM 118 CH2 TRP A 9 3.128 4.085 -8.568 1.00 0.00 C ATOM 0 H TRP A 9 -1.547 0.266 -4.697 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.572 -1.210 -7.141 1.00 0.00 H new ATOM 0 HB2 TRP A 9 0.646 0.398 -4.820 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.629 -0.436 -6.007 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.607 1.244 -7.157 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.066 3.290 -8.633 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.455 1.413 -6.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.269 4.784 -9.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 4.811 3.155 -7.599 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.724 4.845 -9.051 1.00 0.00 H new ATOM 129 N LYS A 10 0.600 -3.142 -5.874 1.00 0.00 N ATOM 130 CA LYS A 10 0.883 -4.433 -5.166 1.00 0.00 C ATOM 131 C LYS A 10 2.116 -4.304 -4.269 1.00 0.00 C ATOM 132 O LYS A 10 3.139 -3.787 -4.678 1.00 0.00 O ATOM 133 CB LYS A 10 1.151 -5.457 -6.268 1.00 0.00 C ATOM 134 CG LYS A 10 -0.101 -6.310 -6.498 1.00 0.00 C ATOM 135 CD LYS A 10 -1.124 -5.522 -7.322 1.00 0.00 C ATOM 136 CE LYS A 10 -2.543 -5.955 -6.933 1.00 0.00 C ATOM 137 NZ LYS A 10 -3.262 -6.142 -8.227 1.00 0.00 N ATOM 0 H LYS A 10 1.065 -3.028 -6.774 1.00 0.00 H new ATOM 0 HA LYS A 10 0.049 -4.723 -4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.430 -4.948 -7.190 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.990 -6.094 -5.989 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.166 -7.231 -7.017 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.536 -6.598 -5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.999 -4.453 -7.149 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.959 -5.694 -8.386 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.528 -6.878 -6.353 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.031 -5.199 -6.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.241 -6.439 -8.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.267 -5.246 -8.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.780 -6.872 -8.790 1.00 0.00 H new ATOM 151 N CYS A 11 2.032 -4.789 -3.056 1.00 0.00 N ATOM 152 CA CYS A 11 3.204 -4.717 -2.138 1.00 0.00 C ATOM 153 C CYS A 11 3.181 -5.889 -1.144 1.00 0.00 C ATOM 154 O CYS A 11 2.207 -6.613 -1.047 1.00 0.00 O ATOM 155 CB CYS A 11 3.078 -3.375 -1.409 1.00 0.00 C ATOM 156 SG CYS A 11 1.699 -3.418 -0.240 1.00 0.00 S ATOM 0 H CYS A 11 1.201 -5.232 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 11 4.148 -4.786 -2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.005 -3.153 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.925 -2.574 -2.132 1.00 0.00 H new ATOM 161 N GLY A 12 4.249 -6.079 -0.407 1.00 0.00 N ATOM 162 CA GLY A 12 4.298 -7.200 0.581 1.00 0.00 C ATOM 163 C GLY A 12 3.669 -6.750 1.904 1.00 0.00 C ATOM 164 O GLY A 12 2.585 -6.199 1.929 1.00 0.00 O ATOM 0 H GLY A 12 5.090 -5.504 -0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.764 -8.066 0.190 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.331 -7.509 0.744 1.00 0.00 H new ATOM 168 N ARG A 13 4.345 -6.982 3.004 1.00 0.00 N ATOM 169 CA ARG A 13 3.793 -6.568 4.332 1.00 0.00 C ATOM 170 C ARG A 13 4.259 -5.143 4.675 1.00 0.00 C ATOM 171 O ARG A 13 4.841 -4.902 5.718 1.00 0.00 O ATOM 172 CB ARG A 13 4.357 -7.583 5.336 1.00 0.00 C ATOM 173 CG ARG A 13 3.336 -7.826 6.452 1.00 0.00 C ATOM 174 CD ARG A 13 3.917 -7.371 7.792 1.00 0.00 C ATOM 175 NE ARG A 13 3.140 -8.120 8.822 1.00 0.00 N ATOM 176 CZ ARG A 13 2.390 -7.476 9.676 1.00 0.00 C ATOM 177 NH1 ARG A 13 2.942 -6.744 10.611 1.00 0.00 N ATOM 178 NH2 ARG A 13 1.086 -7.561 9.597 1.00 0.00 N ATOM 0 H ARG A 13 5.256 -7.440 3.039 1.00 0.00 H new ATOM 0 HA ARG A 13 2.703 -6.556 4.343 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.587 -8.521 4.830 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.291 -7.211 5.758 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.416 -7.282 6.240 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.078 -8.884 6.497 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.981 -7.597 7.858 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.811 -6.294 7.923 1.00 0.00 H new ATOM 0 HE ARG A 13 3.195 -9.138 8.860 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.958 -6.677 10.673 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.356 -6.241 11.278 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.655 -8.130 8.868 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.501 -7.058 10.264 1.00 0.00 H new ATOM 192 N GLY A 14 4.005 -4.200 3.801 1.00 0.00 N ATOM 193 CA GLY A 14 4.429 -2.791 4.062 1.00 0.00 C ATOM 194 C GLY A 14 5.924 -2.629 3.768 1.00 0.00 C ATOM 195 O GLY A 14 6.613 -1.885 4.438 1.00 0.00 O ATOM 0 H GLY A 14 3.521 -4.347 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.852 -2.108 3.439 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.224 -2.527 5.099 1.00 0.00 H new ATOM 199 N LYS A 15 6.432 -3.317 2.770 1.00 0.00 N ATOM 200 CA LYS A 15 7.886 -3.194 2.436 1.00 0.00 C ATOM 201 C LYS A 15 8.155 -1.873 1.696 1.00 0.00 C ATOM 202 O LYS A 15 8.910 -1.048 2.175 1.00 0.00 O ATOM 203 CB LYS A 15 8.212 -4.402 1.547 1.00 0.00 C ATOM 204 CG LYS A 15 8.916 -5.477 2.380 1.00 0.00 C ATOM 205 CD LYS A 15 8.232 -6.828 2.158 1.00 0.00 C ATOM 206 CE LYS A 15 8.356 -7.678 3.425 1.00 0.00 C ATOM 207 NZ LYS A 15 8.118 -9.081 2.978 1.00 0.00 N ATOM 0 H LYS A 15 5.903 -3.955 2.176 1.00 0.00 H new ATOM 0 HA LYS A 15 8.510 -3.183 3.330 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.297 -4.805 1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.849 -4.095 0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.967 -5.539 2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.885 -5.211 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.181 -6.679 1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.689 -7.345 1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.342 -7.570 3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.627 -7.375 4.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.187 -9.722 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.169 -9.156 2.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.831 -9.345 2.269 1.00 0.00 H new ATOM 221 N PRO A 16 7.524 -1.707 0.556 1.00 0.00 N ATOM 222 CA PRO A 16 7.699 -0.464 -0.239 1.00 0.00 C ATOM 223 C PRO A 16 6.965 0.704 0.436 1.00 0.00 C ATOM 224 O PRO A 16 5.884 0.526 0.967 1.00 0.00 O ATOM 225 CB PRO A 16 7.064 -0.803 -1.585 1.00 0.00 C ATOM 226 CG PRO A 16 6.077 -1.886 -1.287 1.00 0.00 C ATOM 227 CD PRO A 16 6.598 -2.644 -0.094 1.00 0.00 C ATOM 0 HA PRO A 16 8.741 -0.157 -0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.574 0.068 -2.021 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.814 -1.139 -2.301 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.094 -1.464 -1.076 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.962 -2.549 -2.144 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.789 -2.934 0.577 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.106 -3.560 -0.396 1.00 0.00 H new ATOM 235 N PRO A 17 7.578 1.863 0.397 1.00 0.00 N ATOM 236 CA PRO A 17 6.968 3.068 1.016 1.00 0.00 C ATOM 237 C PRO A 17 5.769 3.556 0.195 1.00 0.00 C ATOM 238 O PRO A 17 5.929 4.178 -0.837 1.00 0.00 O ATOM 239 CB PRO A 17 8.099 4.094 0.996 1.00 0.00 C ATOM 240 CG PRO A 17 9.004 3.658 -0.112 1.00 0.00 C ATOM 241 CD PRO A 17 8.879 2.161 -0.221 1.00 0.00 C ATOM 0 HA PRO A 17 6.585 2.882 2.019 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.716 5.099 0.819 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.627 4.117 1.949 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.724 4.137 -1.050 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.035 3.945 0.097 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.911 1.833 -1.260 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.692 1.654 0.298 1.00 0.00 H new ATOM 249 N CYS A 18 4.570 3.288 0.651 1.00 0.00 N ATOM 250 CA CYS A 18 3.364 3.752 -0.100 1.00 0.00 C ATOM 251 C CYS A 18 3.230 5.273 0.029 1.00 0.00 C ATOM 252 O CYS A 18 3.818 5.881 0.904 1.00 0.00 O ATOM 253 CB CYS A 18 2.173 3.054 0.560 1.00 0.00 C ATOM 254 SG CYS A 18 2.066 1.354 -0.040 1.00 0.00 S ATOM 0 H CYS A 18 4.375 2.770 1.508 1.00 0.00 H new ATOM 0 HA CYS A 18 3.425 3.516 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.288 3.062 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.252 3.590 0.333 1.00 0.00 H new ATOM 259 N CYS A 19 2.464 5.897 -0.832 1.00 0.00 N ATOM 260 CA CYS A 19 2.304 7.379 -0.742 1.00 0.00 C ATOM 261 C CYS A 19 1.621 7.745 0.580 1.00 0.00 C ATOM 262 O CYS A 19 0.831 6.987 1.110 1.00 0.00 O ATOM 263 CB CYS A 19 1.430 7.780 -1.933 1.00 0.00 C ATOM 264 SG CYS A 19 2.313 8.990 -2.952 1.00 0.00 S ATOM 0 H CYS A 19 1.947 5.447 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 19 3.263 7.897 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.182 6.901 -2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.489 8.203 -1.581 1.00 0.00 H new ATOM 269 N LYS A 20 1.935 8.896 1.119 1.00 0.00 N ATOM 270 CA LYS A 20 1.327 9.322 2.416 1.00 0.00 C ATOM 271 C LYS A 20 -0.205 9.233 2.364 1.00 0.00 C ATOM 272 O LYS A 20 -0.839 9.788 1.486 1.00 0.00 O ATOM 273 CB LYS A 20 1.774 10.774 2.618 1.00 0.00 C ATOM 274 CG LYS A 20 2.131 11.000 4.091 1.00 0.00 C ATOM 275 CD LYS A 20 3.573 10.548 4.346 1.00 0.00 C ATOM 276 CE LYS A 20 3.572 9.213 5.099 1.00 0.00 C ATOM 277 NZ LYS A 20 3.691 9.575 6.541 1.00 0.00 N ATOM 0 H LYS A 20 2.591 9.563 0.713 1.00 0.00 H new ATOM 0 HA LYS A 20 1.646 8.678 3.236 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.636 10.991 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.978 11.456 2.317 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.019 12.054 4.345 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.446 10.444 4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.104 10.442 3.400 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.104 11.303 4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.656 8.654 4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.402 8.582 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.697 8.709 7.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.576 10.099 6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.884 10.169 6.817 1.00 0.00 H new ATOM 291 N GLY A 21 -0.799 8.533 3.302 1.00 0.00 N ATOM 292 CA GLY A 21 -2.288 8.400 3.319 1.00 0.00 C ATOM 293 C GLY A 21 -2.694 6.968 2.943 1.00 0.00 C ATOM 294 O GLY A 21 -3.723 6.480 3.369 1.00 0.00 O ATOM 0 H GLY A 21 -0.314 8.048 4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.672 8.647 4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.732 9.108 2.619 1.00 0.00 H new ATOM 298 N TYR A 22 -1.899 6.294 2.143 1.00 0.00 N ATOM 299 CA TYR A 22 -2.248 4.898 1.734 1.00 0.00 C ATOM 300 C TYR A 22 -1.555 3.882 2.648 1.00 0.00 C ATOM 301 O TYR A 22 -0.507 4.148 3.205 1.00 0.00 O ATOM 302 CB TYR A 22 -1.745 4.746 0.290 1.00 0.00 C ATOM 303 CG TYR A 22 -2.172 5.928 -0.558 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.364 6.614 -0.281 1.00 0.00 C ATOM 305 CD2 TYR A 22 -1.368 6.338 -1.627 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.745 7.706 -1.070 1.00 0.00 C ATOM 307 CE2 TYR A 22 -1.753 7.429 -2.417 1.00 0.00 C ATOM 308 CZ TYR A 22 -2.940 8.113 -2.138 1.00 0.00 C ATOM 309 OH TYR A 22 -3.315 9.189 -2.915 1.00 0.00 O ATOM 0 H TYR A 22 -1.025 6.652 1.757 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.320 4.717 1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.658 4.664 0.286 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.136 3.824 -0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.989 6.299 0.542 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.449 5.813 -1.843 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.662 8.234 -0.853 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.132 7.742 -3.243 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.999 8.906 -3.557 1.00 0.00 H new ATOM 319 N ALA A 23 -2.137 2.718 2.798 1.00 0.00 N ATOM 320 CA ALA A 23 -1.526 1.667 3.669 1.00 0.00 C ATOM 321 C ALA A 23 -1.424 0.342 2.905 1.00 0.00 C ATOM 322 O ALA A 23 -2.260 0.029 2.077 1.00 0.00 O ATOM 323 CB ALA A 23 -2.482 1.531 4.854 1.00 0.00 C ATOM 0 H ALA A 23 -3.014 2.449 2.352 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.517 1.928 3.988 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.103 0.776 5.542 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.559 2.487 5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.467 1.233 4.495 1.00 0.00 H new ATOM 329 N CYS A 24 -0.407 -0.439 3.179 1.00 0.00 N ATOM 330 CA CYS A 24 -0.250 -1.746 2.468 1.00 0.00 C ATOM 331 C CYS A 24 -0.927 -2.871 3.255 1.00 0.00 C ATOM 332 O CYS A 24 -1.186 -2.747 4.439 1.00 0.00 O ATOM 333 CB CYS A 24 1.260 -1.994 2.390 1.00 0.00 C ATOM 334 SG CYS A 24 1.844 -1.648 0.719 1.00 0.00 S ATOM 0 H CYS A 24 0.320 -0.228 3.863 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.711 -1.722 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.781 -1.359 3.107 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.484 -3.027 2.658 1.00 0.00 H new ATOM 339 N SER A 25 -1.210 -3.968 2.602 1.00 0.00 N ATOM 340 CA SER A 25 -1.866 -5.110 3.299 1.00 0.00 C ATOM 341 C SER A 25 -1.198 -6.428 2.907 1.00 0.00 C ATOM 342 O SER A 25 -1.144 -6.786 1.747 1.00 0.00 O ATOM 343 CB SER A 25 -3.319 -5.084 2.829 1.00 0.00 C ATOM 344 OG SER A 25 -4.137 -4.564 3.869 1.00 0.00 O ATOM 0 H SER A 25 -1.014 -4.121 1.613 1.00 0.00 H new ATOM 0 HA SER A 25 -1.788 -5.027 4.383 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.413 -4.469 1.934 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.645 -6.089 2.561 1.00 0.00 H new ATOM 0 HG SER A 25 -5.064 -4.506 3.558 1.00 0.00 H new ATOM 350 N LYS A 26 -0.700 -7.159 3.871 1.00 0.00 N ATOM 351 CA LYS A 26 -0.048 -8.469 3.564 1.00 0.00 C ATOM 352 C LYS A 26 -1.122 -9.500 3.209 1.00 0.00 C ATOM 353 O LYS A 26 -0.974 -10.271 2.279 1.00 0.00 O ATOM 354 CB LYS A 26 0.678 -8.865 4.851 1.00 0.00 C ATOM 355 CG LYS A 26 1.479 -10.149 4.622 1.00 0.00 C ATOM 356 CD LYS A 26 1.109 -11.179 5.693 1.00 0.00 C ATOM 357 CE LYS A 26 2.211 -12.243 5.787 1.00 0.00 C ATOM 358 NZ LYS A 26 2.406 -12.474 7.247 1.00 0.00 N ATOM 0 H LYS A 26 -0.716 -6.906 4.859 1.00 0.00 H new ATOM 0 HA LYS A 26 0.639 -8.411 2.720 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.344 -8.061 5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.043 -9.014 5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.270 -10.549 3.630 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.547 -9.936 4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.982 -10.686 6.657 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.156 -11.648 5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.917 -13.161 5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.132 -11.899 5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.146 -13.191 7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.693 -11.585 7.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.515 -12.808 7.668 1.00 0.00 H new ATOM 372 N THR A 27 -2.209 -9.505 3.941 1.00 0.00 N ATOM 373 CA THR A 27 -3.318 -10.470 3.659 1.00 0.00 C ATOM 374 C THR A 27 -3.903 -10.196 2.270 1.00 0.00 C ATOM 375 O THR A 27 -4.215 -11.106 1.527 1.00 0.00 O ATOM 376 CB THR A 27 -4.371 -10.205 4.746 1.00 0.00 C ATOM 377 OG1 THR A 27 -3.741 -10.176 6.021 1.00 0.00 O ATOM 378 CG2 THR A 27 -5.425 -11.313 4.725 1.00 0.00 C ATOM 0 H THR A 27 -2.377 -8.878 4.727 1.00 0.00 H new ATOM 0 HA THR A 27 -2.979 -11.506 3.670 1.00 0.00 H new ATOM 0 HB THR A 27 -4.852 -9.246 4.554 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.413 -10.005 6.714 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.170 -11.121 5.497 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.911 -11.334 3.750 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.946 -12.274 4.913 1.00 0.00 H new ATOM 386 N TRP A 28 -4.042 -8.941 1.920 1.00 0.00 N ATOM 387 CA TRP A 28 -4.597 -8.585 0.578 1.00 0.00 C ATOM 388 C TRP A 28 -3.496 -8.709 -0.480 1.00 0.00 C ATOM 389 O TRP A 28 -3.696 -9.284 -1.533 1.00 0.00 O ATOM 390 CB TRP A 28 -5.063 -7.126 0.701 1.00 0.00 C ATOM 391 CG TRP A 28 -6.096 -6.985 1.782 1.00 0.00 C ATOM 392 CD1 TRP A 28 -6.662 -8.006 2.473 1.00 0.00 C ATOM 393 CD2 TRP A 28 -6.697 -5.762 2.308 1.00 0.00 C ATOM 394 NE1 TRP A 28 -7.557 -7.488 3.389 1.00 0.00 N ATOM 395 CE2 TRP A 28 -7.616 -6.112 3.324 1.00 0.00 C ATOM 396 CE3 TRP A 28 -6.532 -4.399 2.004 1.00 0.00 C ATOM 397 CZ2 TRP A 28 -8.345 -5.145 4.016 1.00 0.00 C ATOM 398 CZ3 TRP A 28 -7.264 -3.422 2.699 1.00 0.00 C ATOM 399 CH2 TRP A 28 -8.170 -3.795 3.703 1.00 0.00 C ATOM 0 H TRP A 28 -3.794 -8.145 2.508 1.00 0.00 H new ATOM 0 HA TRP A 28 -5.415 -9.241 0.280 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.210 -6.484 0.921 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.477 -6.790 -0.250 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -6.447 -9.055 2.330 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -8.107 -8.054 4.035 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.838 -4.102 1.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -9.040 -5.438 4.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.128 -2.378 2.459 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -8.731 -3.040 4.233 1.00 0.00 H new ATOM 410 N GLY A 29 -2.329 -8.182 -0.196 1.00 0.00 N ATOM 411 CA GLY A 29 -1.196 -8.268 -1.164 1.00 0.00 C ATOM 412 C GLY A 29 -1.050 -6.958 -1.949 1.00 0.00 C ATOM 413 O GLY A 29 -0.423 -6.933 -2.992 1.00 0.00 O ATOM 0 H GLY A 29 -2.114 -7.693 0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.270 -8.482 -0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.364 -9.094 -1.855 1.00 0.00 H new ATOM 417 N TRP A 30 -1.611 -5.868 -1.471 1.00 0.00 N ATOM 418 CA TRP A 30 -1.474 -4.581 -2.223 1.00 0.00 C ATOM 419 C TRP A 30 -1.529 -3.370 -1.277 1.00 0.00 C ATOM 420 O TRP A 30 -1.615 -3.509 -0.074 1.00 0.00 O ATOM 421 CB TRP A 30 -2.641 -4.568 -3.229 1.00 0.00 C ATOM 422 CG TRP A 30 -3.950 -4.349 -2.531 1.00 0.00 C ATOM 423 CD1 TRP A 30 -4.342 -3.188 -1.953 1.00 0.00 C ATOM 424 CD2 TRP A 30 -5.051 -5.286 -2.349 1.00 0.00 C ATOM 425 NE1 TRP A 30 -5.602 -3.359 -1.418 1.00 0.00 N ATOM 426 CE2 TRP A 30 -6.085 -4.633 -1.636 1.00 0.00 C ATOM 427 CE3 TRP A 30 -5.249 -6.627 -2.725 1.00 0.00 C ATOM 428 CZ2 TRP A 30 -7.273 -5.286 -1.309 1.00 0.00 C ATOM 429 CZ3 TRP A 30 -6.445 -7.287 -2.398 1.00 0.00 C ATOM 430 CH2 TRP A 30 -7.454 -6.618 -1.690 1.00 0.00 C ATOM 0 H TRP A 30 -2.149 -5.816 -0.606 1.00 0.00 H new ATOM 0 HA TRP A 30 -0.511 -4.512 -2.729 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.482 -3.781 -3.966 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.668 -5.513 -3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.763 -2.277 -1.917 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.115 -2.631 -0.921 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.477 -7.152 -3.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.048 -4.766 -0.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -6.588 -8.316 -2.694 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -8.370 -7.132 -1.439 1.00 0.00 H new ATOM 441 N CYS A 31 -1.489 -2.185 -1.834 1.00 0.00 N ATOM 442 CA CYS A 31 -1.544 -0.942 -1.010 1.00 0.00 C ATOM 443 C CYS A 31 -2.670 -0.043 -1.521 1.00 0.00 C ATOM 444 O CYS A 31 -2.723 0.290 -2.691 1.00 0.00 O ATOM 445 CB CYS A 31 -0.191 -0.259 -1.216 1.00 0.00 C ATOM 446 SG CYS A 31 0.105 0.909 0.129 1.00 0.00 S ATOM 0 H CYS A 31 -1.420 -2.026 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.735 -1.150 0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.604 -1.004 -1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.176 0.261 -2.174 1.00 0.00 H new ATOM 451 N ALA A 32 -3.570 0.350 -0.659 1.00 0.00 N ATOM 452 CA ALA A 32 -4.696 1.226 -1.105 1.00 0.00 C ATOM 453 C ALA A 32 -4.906 2.380 -0.120 1.00 0.00 C ATOM 454 O ALA A 32 -4.279 2.445 0.921 1.00 0.00 O ATOM 455 CB ALA A 32 -5.920 0.312 -1.139 1.00 0.00 C ATOM 0 H ALA A 32 -3.576 0.104 0.331 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.501 1.681 -2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.792 0.883 -1.458 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.745 -0.505 -1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.098 -0.095 -0.144 1.00 0.00 H new ATOM 461 N VAL A 33 -5.788 3.293 -0.446 1.00 0.00 N ATOM 462 CA VAL A 33 -6.045 4.454 0.463 1.00 0.00 C ATOM 463 C VAL A 33 -6.885 4.005 1.666 1.00 0.00 C ATOM 464 O VAL A 33 -7.730 3.136 1.554 1.00 0.00 O ATOM 465 CB VAL A 33 -6.821 5.477 -0.378 1.00 0.00 C ATOM 466 CG1 VAL A 33 -6.932 6.793 0.397 1.00 0.00 C ATOM 467 CG2 VAL A 33 -6.091 5.732 -1.703 1.00 0.00 C ATOM 0 H VAL A 33 -6.341 3.285 -1.303 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.119 4.876 0.853 1.00 0.00 H new ATOM 0 HB VAL A 33 -7.816 5.084 -0.586 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.483 7.521 -0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.459 6.619 1.335 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.934 7.177 0.607 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.650 6.459 -2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.093 6.120 -1.500 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -6.011 4.798 -2.260 1.00 0.00 H new ATOM 477 N GLU A 34 -6.660 4.597 2.813 1.00 0.00 N ATOM 478 CA GLU A 34 -7.445 4.212 4.027 1.00 0.00 C ATOM 479 C GLU A 34 -8.866 4.782 3.941 1.00 0.00 C ATOM 480 O GLU A 34 -9.095 5.805 3.324 1.00 0.00 O ATOM 481 CB GLU A 34 -6.685 4.827 5.206 1.00 0.00 C ATOM 482 CG GLU A 34 -5.682 3.810 5.755 1.00 0.00 C ATOM 483 CD GLU A 34 -6.305 3.064 6.937 1.00 0.00 C ATOM 484 OE1 GLU A 34 -6.162 3.534 8.052 1.00 0.00 O ATOM 485 OE2 GLU A 34 -6.915 2.032 6.707 1.00 0.00 O ATOM 0 H GLU A 34 -5.967 5.330 2.961 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.544 3.131 4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -6.165 5.730 4.886 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.384 5.123 5.988 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.400 3.104 4.974 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.770 4.317 6.071 1.00 0.00 H new ATOM 492 N ALA A 35 -9.820 4.123 4.555 1.00 0.00 N ATOM 493 CA ALA A 35 -11.233 4.620 4.514 1.00 0.00 C ATOM 494 C ALA A 35 -11.358 5.944 5.286 1.00 0.00 C ATOM 495 O ALA A 35 -11.151 5.979 6.485 1.00 0.00 O ATOM 496 CB ALA A 35 -12.062 3.525 5.189 1.00 0.00 C ATOM 0 H ALA A 35 -9.681 3.262 5.083 1.00 0.00 H new ATOM 0 HA ALA A 35 -11.569 4.815 3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.112 3.817 5.198 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -11.949 2.591 4.638 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -11.716 3.386 6.213 1.00 0.00 H new ATOM 502 N PRO A 36 -11.691 6.992 4.567 1.00 0.00 N ATOM 503 CA PRO A 36 -11.842 8.332 5.194 1.00 0.00 C ATOM 504 C PRO A 36 -13.153 8.417 5.992 1.00 0.00 C ATOM 505 O PRO A 36 -13.141 9.035 7.040 1.00 0.00 O ATOM 506 CB PRO A 36 -11.865 9.285 4.003 1.00 0.00 C ATOM 507 CG PRO A 36 -12.339 8.463 2.847 1.00 0.00 C ATOM 508 CD PRO A 36 -11.953 7.031 3.121 1.00 0.00 C ATOM 0 HA PRO A 36 -11.047 8.561 5.903 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.532 10.127 4.186 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.875 9.699 3.811 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.419 8.553 2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.887 8.811 1.918 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.753 6.344 2.844 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.071 6.741 2.550 1.00 0.00 H new TER 516 PRO A 36