USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 125 hydrogens (2 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 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.256 K(o=-0.26,f=-1.3) USER MOD Single : A 6 SER OG : rot -77:sc= 1.31 USER MOD Single : A 7 HIS : no HD1:sc= -0.0926 K(o=-0.093,f=-0.66) USER MOD Single : A 9 HIS : no HE2:sc= 0.229 K(o=0.23,f=-1.1) USER MOD Single : A 10 SER OG : rot -59:sc= 1.29 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -0.573 5.628 -0.473 1.00 0.00 N ATOM 2 CA TRP A 1 0.852 5.379 -0.196 1.00 0.00 C ATOM 3 C TRP A 1 1.061 4.580 1.086 1.00 0.00 C ATOM 4 O TRP A 1 0.639 5.017 2.156 1.00 0.00 O ATOM 5 CB TRP A 1 1.656 6.682 -0.154 1.00 0.00 C ATOM 6 CG TRP A 1 3.052 6.565 0.379 1.00 0.00 C ATOM 7 CD1 TRP A 1 4.159 6.340 -0.363 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.506 6.590 1.767 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.259 6.241 0.463 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.913 6.373 1.791 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.871 6.760 3.014 1.00 0.00 C ATOM 12 CZ2 TRP A 1 5.648 6.324 2.981 1.00 0.00 C ATOM 13 CZ3 TRP A 1 3.596 6.697 4.213 1.00 0.00 C ATOM 14 CH2 TRP A 1 4.983 6.482 4.203 1.00 0.00 C ATOM 0 H1 TRP A 1 -0.665 6.174 -1.353 1.00 0.00 H new ATOM 0 H2 TRP A 1 -1.071 4.720 -0.575 1.00 0.00 H new ATOM 0 H3 TRP A 1 -0.991 6.166 0.313 1.00 0.00 H new ATOM 0 HA TRP A 1 1.224 4.775 -1.024 1.00 0.00 H new ATOM 0 HB2 TRP A 1 1.705 7.090 -1.163 1.00 0.00 H new ATOM 0 HB3 TRP A 1 1.113 7.404 0.456 1.00 0.00 H new ATOM 0 HD1 TRP A 1 4.179 6.251 -1.439 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.212 6.089 0.132 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.807 6.942 3.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 6.716 6.166 2.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 3.081 6.815 5.155 1.00 0.00 H new ATOM 0 HH2 TRP A 1 5.533 6.439 5.131 1.00 0.00 H new ATOM 27 N TYR A 2 1.712 3.421 0.954 1.00 0.00 N ATOM 28 CA TYR A 2 2.159 2.549 2.038 1.00 0.00 C ATOM 29 C TYR A 2 1.167 2.034 3.095 1.00 0.00 C ATOM 30 O TYR A 2 1.410 0.992 3.701 1.00 0.00 O ATOM 31 CB TYR A 2 3.480 3.060 2.627 1.00 0.00 C ATOM 32 CG TYR A 2 3.847 2.485 3.980 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.361 3.087 5.150 1.00 0.00 C ATOM 34 CD2 TYR A 2 4.674 1.358 4.063 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.700 2.560 6.402 1.00 0.00 C ATOM 36 CE2 TYR A 2 5.018 0.825 5.312 1.00 0.00 C ATOM 37 CZ TYR A 2 4.532 1.425 6.489 1.00 0.00 C ATOM 38 OH TYR A 2 4.860 0.915 7.708 1.00 0.00 O ATOM 0 H TYR A 2 1.953 3.047 0.036 1.00 0.00 H new ATOM 0 HA TYR A 2 2.301 1.603 1.515 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.283 2.836 1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.425 4.145 2.714 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.725 3.957 5.085 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.048 0.898 3.160 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.324 3.023 7.302 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.655 -0.045 5.372 1.00 0.00 H new ATOM 0 HH TYR A 2 5.439 0.133 7.590 1.00 0.00 H new ATOM 48 N HIS A 3 0.055 2.735 3.334 1.00 0.00 N ATOM 49 CA HIS A 3 -0.881 2.382 4.393 1.00 0.00 C ATOM 50 C HIS A 3 -1.570 1.055 4.088 1.00 0.00 C ATOM 51 O HIS A 3 -2.179 0.450 4.968 1.00 0.00 O ATOM 52 CB HIS A 3 -1.908 3.499 4.562 1.00 0.00 C ATOM 53 CG HIS A 3 -2.775 3.730 3.352 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.729 2.837 2.856 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.785 4.865 2.594 1.00 0.00 C ATOM 56 CE1 HIS A 3 -4.284 3.456 1.803 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.740 4.672 1.622 1.00 0.00 N ATOM 0 H HIS A 3 -0.217 3.559 2.798 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.330 2.263 5.326 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.547 3.264 5.413 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.385 4.425 4.802 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.167 5.740 2.730 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.062 3.034 1.184 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.992 5.337 0.891 1.00 0.00 H new ATOM 65 N ARG A 4 -1.470 0.604 2.831 1.00 0.00 N ATOM 66 CA ARG A 4 -2.064 -0.643 2.376 1.00 0.00 C ATOM 67 C ARG A 4 -1.425 -1.851 3.060 1.00 0.00 C ATOM 68 O ARG A 4 -1.986 -2.943 3.017 1.00 0.00 O ATOM 69 CB ARG A 4 -1.900 -0.748 0.856 1.00 0.00 C ATOM 70 CG ARG A 4 -3.260 -0.822 0.156 1.00 0.00 C ATOM 71 CD ARG A 4 -4.019 -2.092 0.555 1.00 0.00 C ATOM 72 NE ARG A 4 -5.281 -2.216 -0.183 1.00 0.00 N ATOM 73 CZ ARG A 4 -6.474 -1.829 0.282 1.00 0.00 C ATOM 74 NH1 ARG A 4 -6.600 -1.275 1.484 1.00 0.00 N ATOM 75 NH2 ARG A 4 -7.560 -1.996 -0.467 1.00 0.00 N ATOM 0 H ARG A 4 -0.967 1.106 2.099 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.122 -0.641 2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.345 0.114 0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.313 -1.633 0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.853 0.056 0.414 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.117 -0.804 -0.925 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.396 -2.965 0.363 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.222 -2.075 1.626 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.246 -2.626 -1.116 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.777 -1.138 2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.519 -0.987 1.819 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.481 -2.418 -1.392 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.472 -1.702 -0.116 1.00 0.00 H new ATOM 89 N LEU A 5 -0.260 -1.667 3.689 1.00 0.00 N ATOM 90 CA LEU A 5 0.412 -2.746 4.400 1.00 0.00 C ATOM 91 C LEU A 5 -0.426 -3.212 5.590 1.00 0.00 C ATOM 92 O LEU A 5 -0.324 -4.364 6.004 1.00 0.00 O ATOM 93 CB LEU A 5 1.792 -2.242 4.836 1.00 0.00 C ATOM 94 CG LEU A 5 2.527 -3.210 5.769 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.809 -4.546 5.081 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.859 -2.596 6.190 1.00 0.00 C ATOM 0 H LEU A 5 0.234 -0.775 3.717 1.00 0.00 H new ATOM 0 HA LEU A 5 0.536 -3.612 3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.403 -2.068 3.951 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.678 -1.281 5.338 1.00 0.00 H new ATOM 0 HG LEU A 5 1.889 -3.387 6.634 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.331 -5.208 5.772 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.868 -5.006 4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.429 -4.378 4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.383 -3.284 6.854 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.469 -2.409 5.306 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.678 -1.656 6.711 1.00 0.00 H new ATOM 108 N SER A 6 -1.257 -2.322 6.148 1.00 0.00 N ATOM 109 CA SER A 6 -2.088 -2.653 7.297 1.00 0.00 C ATOM 110 C SER A 6 -3.120 -3.725 6.952 1.00 0.00 C ATOM 111 O SER A 6 -3.722 -4.314 7.850 1.00 0.00 O ATOM 112 CB SER A 6 -2.777 -1.389 7.802 1.00 0.00 C ATOM 113 OG SER A 6 -3.657 -0.880 6.820 1.00 0.00 O ATOM 0 H SER A 6 -1.367 -1.364 5.815 1.00 0.00 H new ATOM 0 HA SER A 6 -1.450 -3.059 8.082 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.330 -1.609 8.715 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.030 -0.637 8.055 1.00 0.00 H new ATOM 0 HG SER A 6 -3.141 -0.421 6.124 1.00 0.00 H new ATOM 119 N HIS A 7 -3.339 -3.988 5.658 1.00 0.00 N ATOM 120 CA HIS A 7 -4.271 -5.011 5.216 1.00 0.00 C ATOM 121 C HIS A 7 -3.639 -6.398 5.318 1.00 0.00 C ATOM 122 O HIS A 7 -4.333 -7.374 5.595 1.00 0.00 O ATOM 123 CB HIS A 7 -4.657 -4.724 3.768 1.00 0.00 C ATOM 124 CG HIS A 7 -5.637 -5.718 3.194 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.315 -6.998 2.740 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.972 -5.501 3.010 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.473 -7.526 2.306 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.481 -6.650 2.457 1.00 0.00 N ATOM 0 H HIS A 7 -2.873 -3.495 4.897 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.155 -4.994 5.853 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -5.089 -3.725 3.707 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.756 -4.720 3.155 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.520 -4.602 3.252 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.579 -8.518 1.893 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.456 -6.811 2.204 1.00 0.00 H new ATOM 136 N ILE A 8 -2.328 -6.492 5.094 1.00 0.00 N ATOM 137 CA ILE A 8 -1.645 -7.776 5.005 1.00 0.00 C ATOM 138 C ILE A 8 -1.559 -8.452 6.376 1.00 0.00 C ATOM 139 O ILE A 8 -1.563 -9.681 6.457 1.00 0.00 O ATOM 140 CB ILE A 8 -0.258 -7.568 4.384 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.436 -6.989 2.970 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.521 -8.889 4.331 1.00 0.00 C ATOM 143 CD1 ILE A 8 0.895 -6.759 2.251 1.00 0.00 C ATOM 0 H ILE A 8 -1.717 -5.685 4.970 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.217 -8.446 4.363 1.00 0.00 H new ATOM 0 HB ILE A 8 0.315 -6.874 4.998 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.050 -7.668 2.379 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.977 -6.045 3.034 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.501 -8.716 3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.644 -9.279 5.341 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.028 -9.611 3.727 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.706 -6.350 1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.501 -6.057 2.824 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.427 -7.706 2.158 1.00 0.00 H new ATOM 155 N HIS A 9 -1.484 -7.672 7.457 1.00 0.00 N ATOM 156 CA HIS A 9 -1.396 -8.227 8.802 1.00 0.00 C ATOM 157 C HIS A 9 -2.710 -8.875 9.238 1.00 0.00 C ATOM 158 O HIS A 9 -2.716 -9.661 10.182 1.00 0.00 O ATOM 159 CB HIS A 9 -0.992 -7.132 9.789 1.00 0.00 C ATOM 160 CG HIS A 9 0.405 -6.621 9.559 1.00 0.00 C ATOM 161 ND1 HIS A 9 0.827 -5.863 8.465 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.458 -6.801 10.409 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.127 -5.614 8.679 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.535 -6.165 9.838 1.00 0.00 N ATOM 0 H HIS A 9 -1.483 -6.653 7.423 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.636 -9.008 8.792 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.694 -6.302 9.710 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -1.069 -7.519 10.805 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.264 -5.562 7.669 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.447 -7.338 11.346 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.761 -5.048 8.012 1.00 0.00 H new ATOM 172 N SER A 10 -3.826 -8.563 8.565 1.00 0.00 N ATOM 173 CA SER A 10 -5.117 -9.137 8.927 1.00 0.00 C ATOM 174 C SER A 10 -5.128 -10.639 8.651 1.00 0.00 C ATOM 175 O SER A 10 -5.939 -11.368 9.217 1.00 0.00 O ATOM 176 CB SER A 10 -6.237 -8.444 8.148 1.00 0.00 C ATOM 177 OG SER A 10 -6.179 -8.788 6.780 1.00 0.00 O ATOM 0 H SER A 10 -3.855 -7.920 7.773 1.00 0.00 H new ATOM 0 HA SER A 10 -5.283 -8.981 9.993 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.205 -8.731 8.560 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.150 -7.363 8.261 1.00 0.00 H new ATOM 0 HG SER A 10 -5.307 -8.530 6.414 1.00 0.00 H new ATOM 183 N ARG A 11 -4.230 -11.109 7.780 1.00 0.00 N ATOM 184 CA ARG A 11 -4.127 -12.522 7.440 1.00 0.00 C ATOM 185 C ARG A 11 -3.477 -13.320 8.564 1.00 0.00 C ATOM 186 O ARG A 11 -3.699 -14.526 8.672 1.00 0.00 O ATOM 187 CB ARG A 11 -3.318 -12.670 6.152 1.00 0.00 C ATOM 188 CG ARG A 11 -4.013 -11.950 4.990 1.00 0.00 C ATOM 189 CD ARG A 11 -3.189 -12.070 3.709 1.00 0.00 C ATOM 190 NE ARG A 11 -3.077 -13.468 3.269 1.00 0.00 N ATOM 191 CZ ARG A 11 -1.939 -14.162 3.210 1.00 0.00 C ATOM 192 NH1 ARG A 11 -0.776 -13.617 3.560 1.00 0.00 N ATOM 193 NH2 ARG A 11 -1.956 -15.424 2.794 1.00 0.00 N ATOM 0 H ARG A 11 -3.557 -10.517 7.294 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.132 -12.919 7.295 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.319 -12.259 6.295 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.197 -13.726 5.912 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.004 -12.376 4.832 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.155 -10.899 5.240 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.651 -11.475 2.921 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.193 -11.659 3.876 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.934 -13.944 2.987 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.742 -12.650 3.881 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.081 -14.167 3.507 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.837 -15.859 2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.088 -15.957 2.748 1.00 0.00 H new ATOM 207 N LEU A 12 -2.676 -12.652 9.397 1.00 0.00 N ATOM 208 CA LEU A 12 -2.031 -13.270 10.543 1.00 0.00 C ATOM 209 C LEU A 12 -2.941 -13.140 11.760 1.00 0.00 C ATOM 210 O LEU A 12 -2.986 -14.029 12.606 1.00 0.00 O ATOM 211 CB LEU A 12 -0.663 -12.585 10.722 1.00 0.00 C ATOM 212 CG LEU A 12 0.207 -13.057 11.896 1.00 0.00 C ATOM 213 CD1 LEU A 12 -0.238 -12.464 13.234 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.274 -14.578 11.982 1.00 0.00 C ATOM 0 H LEU A 12 -2.459 -11.661 9.289 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.861 -14.337 10.403 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.094 -12.721 9.803 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.833 -11.514 10.836 1.00 0.00 H new ATOM 0 HG LEU A 12 1.210 -12.684 11.691 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.411 -12.831 14.029 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.177 -11.377 13.188 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.266 -12.761 13.440 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.900 -14.867 12.826 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.730 -14.979 12.120 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.700 -14.976 11.061 1.00 0.00 H new ATOM 226 N GLN A 13 -3.673 -12.027 11.847 1.00 0.00 N ATOM 227 CA GLN A 13 -4.530 -11.734 12.988 1.00 0.00 C ATOM 228 C GLN A 13 -5.867 -12.468 12.920 1.00 0.00 C ATOM 229 O GLN A 13 -6.559 -12.573 13.933 1.00 0.00 O ATOM 230 CB GLN A 13 -4.757 -10.223 13.075 1.00 0.00 C ATOM 231 CG GLN A 13 -3.452 -9.489 13.409 1.00 0.00 C ATOM 232 CD GLN A 13 -3.610 -7.975 13.322 1.00 0.00 C ATOM 233 OE1 GLN A 13 -4.665 -7.464 12.953 1.00 0.00 O ATOM 234 NE2 GLN A 13 -2.557 -7.241 13.665 1.00 0.00 N ATOM 0 H GLN A 13 -3.685 -11.306 11.126 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.023 -12.089 13.885 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -5.153 -9.856 12.128 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.505 -10.007 13.838 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.129 -9.763 14.413 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.669 -9.812 12.723 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.695 -7.695 13.967 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.610 -6.223 13.626 1.00 0.00 H new ATOM 243 N ASP A 14 -6.241 -12.975 11.743 1.00 0.00 N ATOM 244 CA ASP A 14 -7.488 -13.705 11.566 1.00 0.00 C ATOM 245 C ASP A 14 -7.431 -14.661 10.374 1.00 0.00 C ATOM 246 O ASP A 14 -7.978 -15.762 10.418 1.00 0.00 O ATOM 247 CB ASP A 14 -8.635 -12.694 11.434 1.00 0.00 C ATOM 248 CG ASP A 14 -9.977 -13.320 11.061 1.00 0.00 C ATOM 249 OD1 ASP A 14 -10.213 -14.489 11.438 1.00 0.00 O ATOM 250 OD2 ASP A 14 -10.769 -12.616 10.394 1.00 0.00 O ATOM 0 H ASP A 14 -5.686 -12.889 10.891 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.660 -14.333 12.440 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.745 -12.160 12.378 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.368 -11.955 10.679 1.00 0.00 H new HETATM 255 N NH2 A 15 -6.764 -14.249 9.299 1.00 0.00 N TER 258 NH2 A 15