USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=5 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+ 135:sc= 0.007 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.375 K(o=-0.37,f=-1.1) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.003 X(o=-0.003,f=-0.33) USER MOD Single : A 9 HIS : no HE2:sc= 0.0863 K(o=0.086,f=-0.91) USER MOD Single : A 10 SER OG : rot -91:sc= 1.21 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.376 7.693 2.484 1.00 0.00 N ATOM 2 CA TRP A 1 2.769 6.455 3.176 1.00 0.00 C ATOM 3 C TRP A 1 1.781 5.339 2.887 1.00 0.00 C ATOM 4 O TRP A 1 0.569 5.559 2.938 1.00 0.00 O ATOM 5 CB TRP A 1 2.906 6.687 4.678 1.00 0.00 C ATOM 6 CG TRP A 1 3.261 5.482 5.493 1.00 0.00 C ATOM 7 CD1 TRP A 1 4.501 4.965 5.632 1.00 0.00 C ATOM 8 CD2 TRP A 1 2.378 4.596 6.252 1.00 0.00 C ATOM 9 NE1 TRP A 1 4.450 3.846 6.438 1.00 0.00 N ATOM 10 CE2 TRP A 1 3.163 3.574 6.853 1.00 0.00 C ATOM 11 CE3 TRP A 1 0.994 4.573 6.512 1.00 0.00 C ATOM 12 CZ2 TRP A 1 2.607 2.578 7.662 1.00 0.00 C ATOM 13 CZ3 TRP A 1 0.430 3.582 7.335 1.00 0.00 C ATOM 14 CH2 TRP A 1 1.229 2.585 7.906 1.00 0.00 C ATOM 0 H1 TRP A 1 2.461 8.498 3.137 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.998 7.845 1.664 1.00 0.00 H new ATOM 0 H3 TRP A 1 1.391 7.612 2.161 1.00 0.00 H new ATOM 0 HA TRP A 1 3.744 6.151 2.795 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.667 7.450 4.841 1.00 0.00 H new ATOM 0 HB3 TRP A 1 1.965 7.091 5.052 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.396 5.366 5.181 1.00 0.00 H new ATOM 0 HE1 TRP A 1 5.264 3.288 6.695 1.00 0.00 H new ATOM 0 HE3 TRP A 1 0.357 5.327 6.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.234 1.812 8.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -0.632 3.590 7.529 1.00 0.00 H new ATOM 0 HH2 TRP A 1 0.785 1.825 8.532 1.00 0.00 H new ATOM 27 N TYR A 2 2.285 4.138 2.583 1.00 0.00 N ATOM 28 CA TYR A 2 1.421 3.009 2.290 1.00 0.00 C ATOM 29 C TYR A 2 0.737 2.353 3.481 1.00 0.00 C ATOM 30 O TYR A 2 1.341 1.558 4.200 1.00 0.00 O ATOM 31 CB TYR A 2 2.066 2.008 1.345 1.00 0.00 C ATOM 32 CG TYR A 2 2.067 2.470 -0.094 1.00 0.00 C ATOM 33 CD1 TYR A 2 0.855 2.532 -0.800 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.266 2.838 -0.719 1.00 0.00 C ATOM 35 CE1 TYR A 2 0.839 2.974 -2.129 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.260 3.277 -2.050 1.00 0.00 C ATOM 37 CZ TYR A 2 2.045 3.348 -2.760 1.00 0.00 C ATOM 38 OH TYR A 2 2.034 3.779 -4.051 1.00 0.00 O ATOM 0 H TYR A 2 3.283 3.932 2.536 1.00 0.00 H new ATOM 0 HA TYR A 2 0.586 3.466 1.759 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.093 1.826 1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.537 1.057 1.415 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -0.066 2.239 -0.318 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.197 2.783 -0.174 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.094 3.029 -2.670 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.185 3.560 -2.530 1.00 0.00 H new ATOM 0 HH TYR A 2 2.948 3.997 -4.331 1.00 0.00 H new ATOM 48 N HIS A 3 -0.536 2.698 3.676 1.00 0.00 N ATOM 49 CA HIS A 3 -1.349 2.152 4.752 1.00 0.00 C ATOM 50 C HIS A 3 -1.930 0.793 4.374 1.00 0.00 C ATOM 51 O HIS A 3 -2.459 0.077 5.224 1.00 0.00 O ATOM 52 CB HIS A 3 -2.450 3.164 5.053 1.00 0.00 C ATOM 53 CG HIS A 3 -3.357 3.422 3.879 1.00 0.00 C ATOM 54 ND1 HIS A 3 -4.301 2.524 3.378 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.404 4.582 3.157 1.00 0.00 C ATOM 56 CE1 HIS A 3 -4.887 3.166 2.357 1.00 0.00 C ATOM 57 NE2 HIS A 3 -4.374 4.398 2.202 1.00 0.00 N ATOM 0 H HIS A 3 -1.030 3.368 3.087 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.738 1.986 5.639 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.046 2.804 5.892 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.995 4.104 5.365 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.800 5.465 3.307 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.669 2.748 1.740 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.656 5.079 1.497 1.00 0.00 H new ATOM 65 N ARG A 4 -1.827 0.440 3.088 1.00 0.00 N ATOM 66 CA ARG A 4 -2.338 -0.816 2.554 1.00 0.00 C ATOM 67 C ARG A 4 -1.578 -2.009 3.130 1.00 0.00 C ATOM 68 O ARG A 4 -2.016 -3.150 2.982 1.00 0.00 O ATOM 69 CB ARG A 4 -2.207 -0.788 1.027 1.00 0.00 C ATOM 70 CG ARG A 4 -3.513 -1.186 0.340 1.00 0.00 C ATOM 71 CD ARG A 4 -3.940 -2.607 0.713 1.00 0.00 C ATOM 72 NE ARG A 4 -5.139 -3.017 -0.032 1.00 0.00 N ATOM 73 CZ ARG A 4 -6.396 -2.882 0.407 1.00 0.00 C ATOM 74 NH1 ARG A 4 -6.659 -2.338 1.592 1.00 0.00 N ATOM 75 NH2 ARG A 4 -7.407 -3.300 -0.347 1.00 0.00 N ATOM 0 H ARG A 4 -1.380 1.029 2.385 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.385 -0.927 2.837 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.917 0.212 0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.412 -1.466 0.718 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.299 -0.485 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.392 -1.115 -0.741 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.125 -3.300 0.505 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.138 -2.660 1.783 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.003 -3.436 -0.952 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.895 -2.014 2.185 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.625 -2.245 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.224 -3.722 -1.257 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.366 -3.199 -0.016 1.00 0.00 H new ATOM 89 N LEU A 5 -0.443 -1.764 3.792 1.00 0.00 N ATOM 90 CA LEU A 5 0.350 -2.819 4.404 1.00 0.00 C ATOM 91 C LEU A 5 -0.443 -3.514 5.515 1.00 0.00 C ATOM 92 O LEU A 5 -0.170 -4.669 5.832 1.00 0.00 O ATOM 93 CB LEU A 5 1.651 -2.200 4.931 1.00 0.00 C ATOM 94 CG LEU A 5 2.538 -3.208 5.671 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.976 -4.343 4.751 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.789 -2.491 6.177 1.00 0.00 C ATOM 0 H LEU A 5 -0.054 -0.829 3.915 1.00 0.00 H new ATOM 0 HA LEU A 5 0.594 -3.585 3.668 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.210 -1.777 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.409 -1.376 5.602 1.00 0.00 H new ATOM 0 HG LEU A 5 1.962 -3.626 6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.603 -5.040 5.306 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.097 -4.866 4.375 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.541 -3.935 3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.426 -3.200 6.705 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.335 -2.072 5.332 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.499 -1.689 6.856 1.00 0.00 H new ATOM 108 N SER A 6 -1.422 -2.819 6.105 1.00 0.00 N ATOM 109 CA SER A 6 -2.231 -3.379 7.179 1.00 0.00 C ATOM 110 C SER A 6 -3.055 -4.571 6.694 1.00 0.00 C ATOM 111 O SER A 6 -3.528 -5.369 7.501 1.00 0.00 O ATOM 112 CB SER A 6 -3.130 -2.279 7.742 1.00 0.00 C ATOM 113 OG SER A 6 -3.938 -2.783 8.788 1.00 0.00 O ATOM 0 H SER A 6 -1.670 -1.863 5.851 1.00 0.00 H new ATOM 0 HA SER A 6 -1.575 -3.751 7.966 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.519 -1.456 8.112 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.761 -1.876 6.950 1.00 0.00 H new ATOM 0 HG SER A 6 -4.506 -2.065 9.138 1.00 0.00 H new ATOM 119 N HIS A 7 -3.230 -4.707 5.376 1.00 0.00 N ATOM 120 CA HIS A 7 -3.965 -5.821 4.797 1.00 0.00 C ATOM 121 C HIS A 7 -3.199 -7.126 5.008 1.00 0.00 C ATOM 122 O HIS A 7 -3.805 -8.190 5.103 1.00 0.00 O ATOM 123 CB HIS A 7 -4.169 -5.545 3.307 1.00 0.00 C ATOM 124 CG HIS A 7 -5.033 -6.563 2.604 1.00 0.00 C ATOM 125 ND1 HIS A 7 -4.625 -7.835 2.202 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.334 -6.373 2.237 1.00 0.00 C ATOM 127 CE1 HIS A 7 -5.697 -8.386 1.609 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.737 -7.532 1.615 1.00 0.00 N ATOM 0 H HIS A 7 -2.865 -4.048 4.688 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.935 -5.923 5.284 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.619 -4.559 3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.195 -5.511 2.818 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.930 -5.487 2.402 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -5.721 -9.379 1.185 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.663 -7.713 1.226 1.00 0.00 H new ATOM 136 N ILE A 8 -1.866 -7.045 5.087 1.00 0.00 N ATOM 137 CA ILE A 8 -1.033 -8.225 5.260 1.00 0.00 C ATOM 138 C ILE A 8 -1.014 -8.653 6.725 1.00 0.00 C ATOM 139 O ILE A 8 -1.055 -9.846 7.023 1.00 0.00 O ATOM 140 CB ILE A 8 0.392 -7.944 4.746 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.470 -7.948 3.212 1.00 0.00 C ATOM 142 CG2 ILE A 8 1.366 -9.013 5.245 1.00 0.00 C ATOM 143 CD1 ILE A 8 -0.346 -6.834 2.556 1.00 0.00 C ATOM 0 H ILE A 8 -1.346 -6.169 5.033 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.452 -9.045 4.677 1.00 0.00 H new ATOM 0 HB ILE A 8 0.657 -6.957 5.125 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.512 -7.850 2.909 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.119 -8.911 2.841 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.367 -8.796 4.871 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.378 -9.014 6.335 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.048 -9.991 4.885 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.244 -6.898 1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.396 -6.943 2.829 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.019 -5.866 2.898 1.00 0.00 H new ATOM 155 N HIS A 9 -0.956 -7.689 7.652 1.00 0.00 N ATOM 156 CA HIS A 9 -0.904 -7.996 9.071 1.00 0.00 C ATOM 157 C HIS A 9 -2.265 -8.446 9.591 1.00 0.00 C ATOM 158 O HIS A 9 -2.335 -9.292 10.483 1.00 0.00 O ATOM 159 CB HIS A 9 -0.424 -6.764 9.841 1.00 0.00 C ATOM 160 CG HIS A 9 0.997 -6.383 9.512 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.445 -5.922 8.273 1.00 0.00 N ATOM 162 CD2 HIS A 9 2.043 -6.405 10.383 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.754 -5.683 8.434 1.00 0.00 C ATOM 164 NE2 HIS A 9 3.139 -5.962 9.690 1.00 0.00 N ATOM 0 H HIS A 9 -0.944 -6.692 7.436 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.204 -8.818 9.222 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.081 -5.924 9.618 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.505 -6.956 10.911 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.893 -5.794 7.425 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.015 -6.712 11.418 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.410 -5.316 7.659 1.00 0.00 H new ATOM 172 N SER A 10 -3.349 -7.894 9.045 1.00 0.00 N ATOM 173 CA SER A 10 -4.693 -8.271 9.463 1.00 0.00 C ATOM 174 C SER A 10 -5.072 -9.646 8.916 1.00 0.00 C ATOM 175 O SER A 10 -5.984 -10.278 9.440 1.00 0.00 O ATOM 176 CB SER A 10 -5.700 -7.207 9.018 1.00 0.00 C ATOM 177 OG SER A 10 -5.662 -7.057 7.617 1.00 0.00 O ATOM 0 H SER A 10 -3.319 -7.185 8.313 1.00 0.00 H new ATOM 0 HA SER A 10 -4.712 -8.333 10.551 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.704 -7.491 9.334 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.472 -6.256 9.499 1.00 0.00 H new ATOM 0 HG SER A 10 -5.014 -6.361 7.380 1.00 0.00 H new ATOM 183 N ARG A 11 -4.380 -10.113 7.871 1.00 0.00 N ATOM 184 CA ARG A 11 -4.615 -11.445 7.327 1.00 0.00 C ATOM 185 C ARG A 11 -4.057 -12.507 8.274 1.00 0.00 C ATOM 186 O ARG A 11 -4.619 -13.592 8.385 1.00 0.00 O ATOM 187 CB ARG A 11 -3.960 -11.544 5.950 1.00 0.00 C ATOM 188 CG ARG A 11 -4.208 -12.914 5.309 1.00 0.00 C ATOM 189 CD ARG A 11 -3.604 -12.965 3.907 1.00 0.00 C ATOM 190 NE ARG A 11 -2.140 -12.858 3.955 1.00 0.00 N ATOM 191 CZ ARG A 11 -1.402 -12.160 3.086 1.00 0.00 C ATOM 192 NH1 ARG A 11 -1.965 -11.507 2.075 1.00 0.00 N ATOM 193 NH2 ARG A 11 -0.081 -12.115 3.227 1.00 0.00 N ATOM 0 H ARG A 11 -3.653 -9.584 7.388 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.686 -11.618 7.224 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.353 -10.761 5.302 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.888 -11.373 6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.770 -13.697 5.929 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.279 -13.110 5.257 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.887 -13.898 3.420 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.011 -12.154 3.303 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.652 -13.351 4.703 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.977 -11.533 1.952 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.385 -10.980 1.422 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.367 -12.612 3.997 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.485 -11.583 2.565 1.00 0.00 H new ATOM 207 N LEU A 12 -2.950 -12.187 8.951 1.00 0.00 N ATOM 208 CA LEU A 12 -2.349 -13.077 9.931 1.00 0.00 C ATOM 209 C LEU A 12 -3.140 -13.024 11.236 1.00 0.00 C ATOM 210 O LEU A 12 -3.178 -14.002 11.981 1.00 0.00 O ATOM 211 CB LEU A 12 -0.877 -12.670 10.103 1.00 0.00 C ATOM 212 CG LEU A 12 -0.162 -13.452 11.211 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.318 -13.595 10.853 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.241 -12.717 12.550 1.00 0.00 C ATOM 0 H LEU A 12 -2.452 -11.305 8.831 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.379 -14.114 9.598 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.351 -12.824 9.161 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.825 -11.605 10.327 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.649 -14.423 11.299 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.830 -14.151 11.638 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.414 -14.130 9.908 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.766 -12.606 10.757 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.275 -13.297 13.315 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.231 -11.739 12.457 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.286 -12.590 12.834 1.00 0.00 H new ATOM 226 N GLN A 13 -3.776 -11.881 11.513 1.00 0.00 N ATOM 227 CA GLN A 13 -4.577 -11.692 12.717 1.00 0.00 C ATOM 228 C GLN A 13 -5.897 -12.462 12.629 1.00 0.00 C ATOM 229 O GLN A 13 -6.490 -12.793 13.655 1.00 0.00 O ATOM 230 CB GLN A 13 -4.813 -10.193 12.901 1.00 0.00 C ATOM 231 CG GLN A 13 -5.653 -9.902 14.149 1.00 0.00 C ATOM 232 CD GLN A 13 -5.758 -8.408 14.428 1.00 0.00 C ATOM 233 OE1 GLN A 13 -5.238 -7.581 13.682 1.00 0.00 O ATOM 234 NE2 GLN A 13 -6.435 -8.043 15.512 1.00 0.00 N ATOM 0 H GLN A 13 -3.747 -11.063 10.905 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.046 -12.087 13.583 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.854 -9.680 12.980 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.317 -9.793 12.021 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.652 -10.318 14.019 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.209 -10.402 15.010 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.856 -8.752 16.113 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.534 -7.054 15.743 1.00 0.00 H new ATOM 243 N ASP A 14 -6.357 -12.752 11.411 1.00 0.00 N ATOM 244 CA ASP A 14 -7.587 -13.506 11.192 1.00 0.00 C ATOM 245 C ASP A 14 -7.311 -15.000 11.427 1.00 0.00 C ATOM 246 O ASP A 14 -8.231 -15.817 11.405 1.00 0.00 O ATOM 247 CB ASP A 14 -8.021 -13.277 9.740 1.00 0.00 C ATOM 248 CG ASP A 14 -9.437 -13.770 9.462 1.00 0.00 C ATOM 249 OD1 ASP A 14 -10.206 -13.951 10.435 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.744 -13.968 8.266 1.00 0.00 O ATOM 0 H ASP A 14 -5.886 -12.470 10.551 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.371 -13.182 11.876 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.960 -12.213 9.511 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.326 -13.787 9.073 1.00 0.00 H new HETATM 255 N NH2 A 15 -6.052 -15.376 11.661 1.00 0.00 N TER 258 NH2 A 15