USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 NoAdj-H: A 1 ARG H1 : A 1 ARG N : A 14 PRO C :(NH2R) USER MOD NoAdj-H: A 1 ARG H2 : A 1 ARG N : A 14 PRO C :(NH2R) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.0144 (180deg=-0.0144) USER MOD Single : A 4 THR OG1 : rot -45:sc= -0.19! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.716 0.431 -0.095 1.00 0.00 N ATOM 2 CA ARG A 1 2.193 -0.022 -1.390 1.00 0.00 C ATOM 3 C ARG A 1 3.412 -0.931 -1.218 1.00 0.00 C ATOM 4 O ARG A 1 3.968 -1.031 -0.126 1.00 0.00 O ATOM 5 CB ARG A 1 2.570 1.161 -2.284 1.00 0.00 C ATOM 6 CG ARG A 1 1.327 1.778 -2.930 1.00 0.00 C ATOM 7 CD ARG A 1 1.642 3.155 -3.518 1.00 0.00 C ATOM 8 NE ARG A 1 1.548 4.189 -2.464 1.00 0.00 N ATOM 9 CZ ARG A 1 1.535 5.507 -2.703 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.611 5.960 -3.962 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.447 6.373 -1.684 1.00 0.00 N ATOM 0 H3 ARG A 1 0.888 1.047 -0.226 1.00 0.00 H new ATOM 0 HA ARG A 1 1.384 -0.578 -1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.090 1.916 -1.694 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.261 0.830 -3.059 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.956 1.119 -3.715 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.534 1.868 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.643 3.155 -3.950 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.946 3.383 -4.325 1.00 0.00 H new ATOM 0 HE ARG A 1 1.489 3.879 -1.494 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.679 5.301 -4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.601 6.964 -4.144 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.390 6.029 -0.726 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.437 7.376 -1.867 1.00 0.00 H new ATOM 25 N VAL A 2 3.791 -1.573 -2.314 1.00 0.00 N ATOM 26 CA VAL A 2 4.933 -2.470 -2.298 1.00 0.00 C ATOM 27 C VAL A 2 6.039 -1.897 -3.188 1.00 0.00 C ATOM 28 O VAL A 2 6.030 -2.099 -4.402 1.00 0.00 O ATOM 29 CB VAL A 2 4.500 -3.877 -2.714 1.00 0.00 C ATOM 30 CG1 VAL A 2 5.682 -4.674 -3.271 1.00 0.00 C ATOM 31 CG2 VAL A 2 3.842 -4.616 -1.547 1.00 0.00 C ATOM 0 H VAL A 2 3.327 -1.489 -3.218 1.00 0.00 H new ATOM 0 HA VAL A 2 5.338 -2.554 -1.289 1.00 0.00 H new ATOM 0 HB VAL A 2 3.760 -3.778 -3.508 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.346 -5.670 -3.559 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.087 -4.162 -4.143 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.456 -4.759 -2.508 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.544 -5.613 -1.870 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.550 -4.698 -0.723 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.963 -4.064 -1.216 1.00 0.00 H new ATOM 41 N ARG A 3 6.964 -1.196 -2.552 1.00 0.00 N ATOM 42 CA ARG A 3 8.073 -0.592 -3.271 1.00 0.00 C ATOM 43 C ARG A 3 9.022 -1.676 -3.788 1.00 0.00 C ATOM 44 O ARG A 3 8.682 -2.858 -3.782 1.00 0.00 O ATOM 45 CB ARG A 3 8.852 0.372 -2.374 1.00 0.00 C ATOM 46 CG ARG A 3 9.011 1.738 -3.045 1.00 0.00 C ATOM 47 CD ARG A 3 10.488 2.099 -3.209 1.00 0.00 C ATOM 48 NE ARG A 3 10.857 3.169 -2.254 1.00 0.00 N ATOM 49 CZ ARG A 3 10.319 4.395 -2.256 1.00 0.00 C ATOM 50 NH1 ARG A 3 9.386 4.716 -3.162 1.00 0.00 N ATOM 51 NH2 ARG A 3 10.714 5.302 -1.352 1.00 0.00 N ATOM 0 H ARG A 3 6.969 -1.032 -1.545 1.00 0.00 H new ATOM 0 HA ARG A 3 7.659 -0.034 -4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 3 8.333 0.488 -1.422 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.834 -0.045 -2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.525 1.727 -4.021 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.511 2.501 -2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.107 1.218 -3.038 1.00 0.00 H new ATOM 0 HD3 ARG A 3 10.679 2.430 -4.230 1.00 0.00 H new ATOM 0 HE ARG A 3 11.565 2.959 -1.551 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.085 4.026 -3.851 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.976 5.650 -3.163 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.425 5.058 -0.662 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.304 6.236 -1.354 1.00 0.00 H new ATOM 65 N THR A 4 10.193 -1.234 -4.222 1.00 0.00 N ATOM 66 CA THR A 4 11.193 -2.151 -4.741 1.00 0.00 C ATOM 67 C THR A 4 12.590 -1.536 -4.629 1.00 0.00 C ATOM 68 O THR A 4 12.748 -0.322 -4.739 1.00 0.00 O ATOM 69 CB THR A 4 10.802 -2.514 -6.175 1.00 0.00 C ATOM 70 OG1 THR A 4 9.413 -2.818 -6.091 1.00 0.00 O ATOM 71 CG2 THR A 4 11.442 -3.822 -6.644 1.00 0.00 C ATOM 0 H THR A 4 10.472 -0.253 -4.225 1.00 0.00 H new ATOM 0 HA THR A 4 11.229 -3.070 -4.156 1.00 0.00 H new ATOM 0 HB THR A 4 11.095 -1.706 -6.845 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.249 -3.384 -5.308 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.132 -4.032 -7.667 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.527 -3.730 -6.606 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.124 -4.637 -5.993 1.00 0.00 H new ATOM 79 N ARG A 5 13.567 -2.404 -4.412 1.00 0.00 N ATOM 80 CA ARG A 5 14.946 -1.962 -4.283 1.00 0.00 C ATOM 81 C ARG A 5 15.902 -3.132 -4.517 1.00 0.00 C ATOM 82 O ARG A 5 15.543 -4.287 -4.292 1.00 0.00 O ATOM 83 CB ARG A 5 15.207 -1.368 -2.897 1.00 0.00 C ATOM 84 CG ARG A 5 16.596 -0.730 -2.827 1.00 0.00 C ATOM 85 CD ARG A 5 17.595 -1.669 -2.147 1.00 0.00 C ATOM 86 NE ARG A 5 18.086 -1.059 -0.890 1.00 0.00 N ATOM 87 CZ ARG A 5 18.820 -1.710 0.023 1.00 0.00 C ATOM 88 NH1 ARG A 5 19.151 -2.993 -0.174 1.00 0.00 N ATOM 89 NH2 ARG A 5 19.220 -1.078 1.135 1.00 0.00 N ATOM 0 H ARG A 5 13.432 -3.411 -4.322 1.00 0.00 H new ATOM 0 HA ARG A 5 15.119 -1.191 -5.034 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.447 -0.620 -2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 5 15.123 -2.149 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 5 16.942 -0.491 -3.833 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.542 0.210 -2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 5 17.120 -2.627 -1.935 1.00 0.00 H new ATOM 0 HD3 ARG A 5 18.432 -1.869 -2.816 1.00 0.00 H new ATOM 0 HE ARG A 5 17.851 -0.083 -0.708 1.00 0.00 H new ATOM 0 HH11 ARG A 5 18.844 -3.475 -1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 5 19.710 -3.488 0.521 1.00 0.00 H new ATOM 0 HH21 ARG A 5 18.966 -0.102 1.286 1.00 0.00 H new ATOM 0 HH22 ARG A 5 19.779 -1.573 1.830 1.00 0.00 H new ATOM 103 N LYS A 6 17.102 -2.793 -4.966 1.00 0.00 N ATOM 104 CA LYS A 6 18.114 -3.802 -5.233 1.00 0.00 C ATOM 105 C LYS A 6 17.509 -4.907 -6.101 1.00 0.00 C ATOM 106 O LYS A 6 17.916 -6.064 -6.012 1.00 0.00 O ATOM 107 CB LYS A 6 18.721 -4.311 -3.924 1.00 0.00 C ATOM 108 CG LYS A 6 20.220 -4.012 -3.863 1.00 0.00 C ATOM 109 CD LYS A 6 20.720 -4.011 -2.416 1.00 0.00 C ATOM 110 CE LYS A 6 22.197 -4.403 -2.347 1.00 0.00 C ATOM 111 NZ LYS A 6 22.340 -5.819 -1.942 1.00 0.00 N ATOM 0 H LYS A 6 17.396 -1.834 -5.152 1.00 0.00 H new ATOM 0 HA LYS A 6 18.943 -3.372 -5.796 1.00 0.00 H new ATOM 0 HB2 LYS A 6 18.218 -3.841 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.557 -5.385 -3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 6 20.767 -4.757 -4.440 1.00 0.00 H new ATOM 0 HG3 LYS A 6 20.420 -3.044 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 6 20.582 -3.021 -1.980 1.00 0.00 H new ATOM 0 HD3 LYS A 6 20.127 -4.707 -1.822 1.00 0.00 H new ATOM 0 HE2 LYS A 6 22.666 -4.248 -3.319 1.00 0.00 H new ATOM 0 HE3 LYS A 6 22.717 -3.761 -1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.349 -6.068 -1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.910 -5.957 -1.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 21.861 -6.428 -2.636 1.00 0.00 H new ATOM 125 N GLY A 7 16.547 -4.510 -6.922 1.00 0.00 N ATOM 126 CA GLY A 7 15.883 -5.452 -7.806 1.00 0.00 C ATOM 127 C GLY A 7 15.046 -6.455 -7.009 1.00 0.00 C ATOM 128 O GLY A 7 14.814 -7.576 -7.462 1.00 0.00 O ATOM 0 H GLY A 7 16.212 -3.549 -6.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.243 -4.912 -8.504 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.626 -5.984 -8.401 1.00 0.00 H new ATOM 132 N ARG A 8 14.614 -6.017 -5.835 1.00 0.00 N ATOM 133 CA ARG A 8 13.808 -6.862 -4.971 1.00 0.00 C ATOM 134 C ARG A 8 12.526 -6.134 -4.562 1.00 0.00 C ATOM 135 O ARG A 8 12.492 -4.904 -4.523 1.00 0.00 O ATOM 136 CB ARG A 8 14.582 -7.262 -3.714 1.00 0.00 C ATOM 137 CG ARG A 8 15.971 -7.796 -4.071 1.00 0.00 C ATOM 138 CD ARG A 8 16.179 -9.203 -3.508 1.00 0.00 C ATOM 139 NE ARG A 8 17.555 -9.665 -3.798 1.00 0.00 N ATOM 140 CZ ARG A 8 18.007 -10.896 -3.523 1.00 0.00 C ATOM 141 NH1 ARG A 8 17.196 -11.795 -2.950 1.00 0.00 N ATOM 142 NH2 ARG A 8 19.270 -11.229 -3.823 1.00 0.00 N ATOM 0 H ARG A 8 14.807 -5.087 -5.462 1.00 0.00 H new ATOM 0 HA ARG A 8 13.556 -7.763 -5.531 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.679 -6.401 -3.053 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.026 -8.023 -3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 8 16.091 -7.813 -5.154 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.735 -7.126 -3.676 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.006 -9.202 -2.432 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.456 -9.890 -3.947 1.00 0.00 H new ATOM 0 HE ARG A 8 18.199 -9.005 -4.234 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.234 -11.543 -2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.540 -12.732 -2.741 1.00 0.00 H new ATOM 0 HH21 ARG A 8 19.887 -10.545 -4.261 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.614 -12.166 -3.614 1.00 0.00 H new ATOM 156 N ARG A 9 11.504 -6.923 -4.268 1.00 0.00 N ATOM 157 CA ARG A 9 10.222 -6.368 -3.863 1.00 0.00 C ATOM 158 C ARG A 9 10.061 -6.459 -2.345 1.00 0.00 C ATOM 159 O ARG A 9 10.401 -7.475 -1.741 1.00 0.00 O ATOM 160 CB ARG A 9 9.065 -7.106 -4.538 1.00 0.00 C ATOM 161 CG ARG A 9 7.720 -6.661 -3.961 1.00 0.00 C ATOM 162 CD ARG A 9 7.164 -7.711 -2.995 1.00 0.00 C ATOM 163 NE ARG A 9 5.935 -8.314 -3.557 1.00 0.00 N ATOM 164 CZ ARG A 9 5.211 -9.257 -2.938 1.00 0.00 C ATOM 165 NH1 ARG A 9 5.589 -9.711 -1.735 1.00 0.00 N ATOM 166 NH2 ARG A 9 4.109 -9.747 -3.523 1.00 0.00 N ATOM 0 H ARG A 9 11.536 -7.942 -4.302 1.00 0.00 H new ATOM 0 HA ARG A 9 10.200 -5.323 -4.172 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.085 -6.917 -5.611 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.186 -8.181 -4.402 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.840 -5.710 -3.441 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.010 -6.494 -4.771 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.910 -8.485 -2.817 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.946 -7.251 -2.031 1.00 0.00 H new ATOM 0 HE ARG A 9 5.619 -7.992 -4.472 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.428 -9.339 -1.290 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.038 -10.429 -1.264 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.822 -9.402 -4.439 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.558 -10.465 -3.052 1.00 0.00 H new ATOM 180 N ILE A 10 9.540 -5.384 -1.771 1.00 0.00 N ATOM 181 CA ILE A 10 9.328 -5.330 -0.335 1.00 0.00 C ATOM 182 C ILE A 10 7.959 -4.711 -0.049 1.00 0.00 C ATOM 183 O ILE A 10 7.404 -4.006 -0.890 1.00 0.00 O ATOM 184 CB ILE A 10 10.488 -4.605 0.351 1.00 0.00 C ATOM 185 CG1 ILE A 10 11.764 -4.696 -0.488 1.00 0.00 C ATOM 186 CG2 ILE A 10 10.696 -5.128 1.773 1.00 0.00 C ATOM 187 CD1 ILE A 10 12.278 -6.136 -0.548 1.00 0.00 C ATOM 0 H ILE A 10 9.258 -4.543 -2.275 1.00 0.00 H new ATOM 0 HA ILE A 10 9.317 -6.335 0.087 1.00 0.00 H new ATOM 0 HB ILE A 10 10.232 -3.549 0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.567 -4.334 -1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.531 -4.050 -0.062 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.526 -4.596 2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.789 -4.967 2.356 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.921 -6.194 1.739 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.186 -6.174 -1.150 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.497 -6.486 0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.518 -6.775 -0.997 1.00 0.00 H new ATOM 199 N ARG A 11 7.453 -4.995 1.143 1.00 0.00 N ATOM 200 CA ARG A 11 6.159 -4.475 1.551 1.00 0.00 C ATOM 201 C ARG A 11 6.329 -3.462 2.684 1.00 0.00 C ATOM 202 O ARG A 11 7.133 -3.668 3.592 1.00 0.00 O ATOM 203 CB ARG A 11 5.234 -5.600 2.016 1.00 0.00 C ATOM 204 CG ARG A 11 3.766 -5.231 1.794 1.00 0.00 C ATOM 205 CD ARG A 11 2.886 -6.482 1.755 1.00 0.00 C ATOM 206 NE ARG A 11 2.194 -6.653 3.053 1.00 0.00 N ATOM 207 CZ ARG A 11 1.411 -7.699 3.354 1.00 0.00 C ATOM 208 NH1 ARG A 11 1.216 -8.671 2.452 1.00 0.00 N ATOM 209 NH2 ARG A 11 0.823 -7.770 4.555 1.00 0.00 N ATOM 0 H ARG A 11 7.916 -5.579 1.839 1.00 0.00 H new ATOM 0 HA ARG A 11 5.710 -3.987 0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.468 -6.516 1.473 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.406 -5.803 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.429 -4.570 2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.663 -4.680 0.859 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.154 -6.397 0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.496 -7.359 1.540 1.00 0.00 H new ATOM 0 HE ARG A 11 2.321 -5.931 3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.663 -8.615 1.537 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.620 -9.467 2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.971 -7.029 5.240 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.227 -8.565 4.785 1.00 0.00 H new ATOM 223 N ILE A 12 5.558 -2.388 2.596 1.00 0.00 N ATOM 224 CA ILE A 12 5.612 -1.342 3.603 1.00 0.00 C ATOM 225 C ILE A 12 4.390 -0.435 3.458 1.00 0.00 C ATOM 226 O ILE A 12 4.342 0.530 2.695 1.00 0.00 O ATOM 227 CB ILE A 12 6.945 -0.595 3.528 1.00 0.00 C ATOM 228 CG1 ILE A 12 7.325 -0.012 4.892 1.00 0.00 C ATOM 229 CG2 ILE A 12 6.913 0.477 2.437 1.00 0.00 C ATOM 230 CD1 ILE A 12 8.482 -0.794 5.519 1.00 0.00 C ATOM 0 H ILE A 12 4.892 -2.220 1.842 1.00 0.00 H new ATOM 0 HA ILE A 12 5.570 -1.774 4.603 1.00 0.00 H new ATOM 0 HB ILE A 12 7.721 -1.310 3.255 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.608 1.034 4.778 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.461 -0.038 5.556 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.873 0.993 2.405 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.721 0.008 1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.122 1.195 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.732 -0.360 6.487 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.187 -1.835 5.654 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.352 -0.745 4.864 1.00 0.00 H new ATOM 242 N PRO A 13 3.330 -0.768 4.242 1.00 0.00 N ATOM 243 CA PRO A 13 2.118 0.098 4.358 1.00 0.00 C ATOM 244 C PRO A 13 1.241 0.202 3.058 1.00 0.00 C ATOM 245 O PRO A 13 0.630 -0.767 2.603 1.00 0.00 O ATOM 246 CB PRO A 13 1.425 -0.558 5.572 1.00 0.00 C ATOM 247 CG PRO A 13 1.772 -2.046 5.472 1.00 0.00 C ATOM 248 CD PRO A 13 3.210 -2.058 4.955 1.00 0.00 C ATOM 0 HA PRO A 13 2.339 1.157 4.492 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.784 -0.131 6.509 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.347 -0.402 5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.692 -2.540 6.440 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.099 -2.568 4.791 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.929 -2.135 5.770 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.391 -2.903 4.290 1.00 0.00 H new ATOM 256 N PRO A 14 1.169 1.416 2.478 1.00 0.00 N ATOM 257 CA PRO A 14 0.233 1.700 1.359 1.00 0.00 C ATOM 258 C PRO A 14 0.447 0.920 0.017 1.00 0.00 C ATOM 259 O PRO A 14 -0.491 0.380 -0.561 1.00 0.00 O ATOM 260 CB PRO A 14 0.373 3.236 1.248 1.00 0.00 C ATOM 261 CG PRO A 14 1.772 3.570 1.782 1.00 0.00 C ATOM 262 CD PRO A 14 2.008 2.552 2.900 1.00 0.00 C ATOM 0 HA PRO A 14 -0.776 1.342 1.565 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.260 3.565 0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.398 3.742 1.829 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.527 3.483 1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.820 4.592 2.159 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.059 2.273 2.980 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.706 2.940 3.873 1.00 0.00 H new