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+ 134:sc= 0.008 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.333 K(o=-0.33,f=-0.99) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.0149 X(o=-0.015,f=-0.33) USER MOD Single : A 9 HIS : no HE2:sc= 0.0441 K(o=0.044,f=-1.2) USER MOD Single : A 10 SER OG : rot 72:sc= 1.23 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.721 7.813 2.959 1.00 0.00 N ATOM 2 CA TRP A 1 3.094 6.510 3.537 1.00 0.00 C ATOM 3 C TRP A 1 2.034 5.461 3.233 1.00 0.00 C ATOM 4 O TRP A 1 0.841 5.736 3.367 1.00 0.00 O ATOM 5 CB TRP A 1 3.324 6.625 5.044 1.00 0.00 C ATOM 6 CG TRP A 1 3.673 5.351 5.750 1.00 0.00 C ATOM 7 CD1 TRP A 1 4.894 4.770 5.769 1.00 0.00 C ATOM 8 CD2 TRP A 1 2.800 4.450 6.498 1.00 0.00 C ATOM 9 NE1 TRP A 1 4.845 3.599 6.495 1.00 0.00 N ATOM 10 CE2 TRP A 1 3.574 3.353 6.976 1.00 0.00 C ATOM 11 CE3 TRP A 1 1.435 4.463 6.843 1.00 0.00 C ATOM 12 CZ2 TRP A 1 3.022 2.329 7.753 1.00 0.00 C ATOM 13 CZ3 TRP A 1 0.875 3.444 7.631 1.00 0.00 C ATOM 14 CH2 TRP A 1 1.661 2.376 8.082 1.00 0.00 C ATOM 0 H1 TRP A 1 2.869 8.561 3.666 1.00 0.00 H new ATOM 0 H2 TRP A 1 3.311 8.004 2.124 1.00 0.00 H new ATOM 0 H3 TRP A 1 1.720 7.795 2.679 1.00 0.00 H new ATOM 0 HA TRP A 1 4.030 6.194 3.076 1.00 0.00 H new ATOM 0 HB2 TRP A 1 4.124 7.345 5.216 1.00 0.00 H new ATOM 0 HB3 TRP A 1 2.423 7.035 5.500 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.776 5.165 5.287 1.00 0.00 H new ATOM 0 HE1 TRP A 1 5.647 2.990 6.657 1.00 0.00 H new ATOM 0 HE3 TRP A 1 0.808 5.271 6.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.638 1.511 8.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -0.172 3.484 7.892 1.00 0.00 H new ATOM 0 HH2 TRP A 1 1.220 1.593 8.680 1.00 0.00 H new ATOM 27 N TYR A 2 2.458 4.261 2.824 1.00 0.00 N ATOM 28 CA TYR A 2 1.525 3.193 2.511 1.00 0.00 C ATOM 29 C TYR A 2 0.901 2.470 3.695 1.00 0.00 C ATOM 30 O TYR A 2 1.523 1.600 4.306 1.00 0.00 O ATOM 31 CB TYR A 2 2.046 2.249 1.434 1.00 0.00 C ATOM 32 CG TYR A 2 1.941 2.828 0.042 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.093 3.221 -0.651 1.00 0.00 C ATOM 34 CD2 TYR A 2 0.680 2.977 -0.552 1.00 0.00 C ATOM 35 CE1 TYR A 2 2.986 3.765 -1.939 1.00 0.00 C ATOM 36 CE2 TYR A 2 0.563 3.526 -1.836 1.00 0.00 C ATOM 37 CZ TYR A 2 1.720 3.919 -2.537 1.00 0.00 C ATOM 38 OH TYR A 2 1.615 4.454 -3.786 1.00 0.00 O ATOM 0 H TYR A 2 3.440 4.013 2.705 1.00 0.00 H new ATOM 0 HA TYR A 2 0.674 3.725 2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.088 2.007 1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 2 1.487 1.314 1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 2 4.064 3.105 -0.193 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.206 2.667 -0.017 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.875 4.066 -2.473 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -0.411 3.647 -2.287 1.00 0.00 H new ATOM 0 HH TYR A 2 0.672 4.488 -4.049 1.00 0.00 H new ATOM 48 N HIS A 3 -0.341 2.837 4.010 1.00 0.00 N ATOM 49 CA HIS A 3 -1.100 2.240 5.096 1.00 0.00 C ATOM 50 C HIS A 3 -1.757 0.931 4.658 1.00 0.00 C ATOM 51 O HIS A 3 -2.246 0.167 5.490 1.00 0.00 O ATOM 52 CB HIS A 3 -2.142 3.256 5.544 1.00 0.00 C ATOM 53 CG HIS A 3 -3.121 3.630 4.462 1.00 0.00 C ATOM 54 ND1 HIS A 3 -4.134 2.805 3.971 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.175 4.837 3.826 1.00 0.00 C ATOM 56 CE1 HIS A 3 -4.769 3.534 3.041 1.00 0.00 C ATOM 57 NE2 HIS A 3 -4.217 4.757 2.933 1.00 0.00 N ATOM 0 H HIS A 3 -0.849 3.566 3.509 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.437 1.992 5.925 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.690 2.851 6.395 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.635 4.156 5.891 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.528 5.686 3.992 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.609 3.187 2.458 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.519 5.496 2.299 1.00 0.00 H new ATOM 65 N ARG A 4 -1.762 0.681 3.346 1.00 0.00 N ATOM 66 CA ARG A 4 -2.363 -0.509 2.758 1.00 0.00 C ATOM 67 C ARG A 4 -1.625 -1.777 3.189 1.00 0.00 C ATOM 68 O ARG A 4 -2.123 -2.881 2.976 1.00 0.00 O ATOM 69 CB ARG A 4 -2.337 -0.358 1.232 1.00 0.00 C ATOM 70 CG ARG A 4 -3.708 -0.635 0.615 1.00 0.00 C ATOM 71 CD ARG A 4 -4.182 -2.061 0.894 1.00 0.00 C ATOM 72 NE ARG A 4 -5.462 -2.332 0.232 1.00 0.00 N ATOM 73 CZ ARG A 4 -5.637 -3.211 -0.760 1.00 0.00 C ATOM 74 NH1 ARG A 4 -4.618 -3.912 -1.251 1.00 0.00 N ATOM 75 NH2 ARG A 4 -6.850 -3.391 -1.272 1.00 0.00 N ATOM 0 H ARG A 4 -1.344 1.308 2.659 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.391 -0.606 3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.017 0.651 0.971 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.602 -1.044 0.810 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.435 0.073 1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.661 -0.472 -0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.432 -2.771 0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.287 -2.209 1.969 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.279 -1.812 0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.680 -3.784 -0.870 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.775 -4.577 -2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.641 -2.860 -0.908 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.990 -4.060 -2.029 1.00 0.00 H new ATOM 89 N LEU A 5 -0.442 -1.636 3.797 1.00 0.00 N ATOM 90 CA LEU A 5 0.330 -2.769 4.285 1.00 0.00 C ATOM 91 C LEU A 5 -0.431 -3.506 5.386 1.00 0.00 C ATOM 92 O LEU A 5 -0.211 -4.695 5.600 1.00 0.00 O ATOM 93 CB LEU A 5 1.680 -2.248 4.790 1.00 0.00 C ATOM 94 CG LEU A 5 2.540 -3.331 5.450 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.911 -4.424 4.446 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.823 -2.693 5.984 1.00 0.00 C ATOM 0 H LEU A 5 0.001 -0.732 3.961 1.00 0.00 H new ATOM 0 HA LEU A 5 0.496 -3.485 3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.230 -1.816 3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.507 -1.445 5.506 1.00 0.00 H new ATOM 0 HG LEU A 5 1.968 -3.781 6.261 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.521 -5.180 4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.003 -4.887 4.060 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.474 -3.985 3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.441 -3.457 6.455 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.374 -2.239 5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.571 -1.927 6.718 1.00 0.00 H new ATOM 108 N SER A 6 -1.333 -2.809 6.085 1.00 0.00 N ATOM 109 CA SER A 6 -2.111 -3.405 7.163 1.00 0.00 C ATOM 110 C SER A 6 -3.004 -4.535 6.650 1.00 0.00 C ATOM 111 O SER A 6 -3.448 -5.379 7.429 1.00 0.00 O ATOM 112 CB SER A 6 -2.942 -2.309 7.830 1.00 0.00 C ATOM 113 OG SER A 6 -3.728 -2.851 8.869 1.00 0.00 O ATOM 0 H SER A 6 -1.539 -1.824 5.917 1.00 0.00 H new ATOM 0 HA SER A 6 -1.433 -3.847 7.893 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.284 -1.537 8.228 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.585 -1.830 7.091 1.00 0.00 H new ATOM 0 HG SER A 6 -4.253 -2.138 9.288 1.00 0.00 H new ATOM 119 N HIS A 7 -3.277 -4.567 5.341 1.00 0.00 N ATOM 120 CA HIS A 7 -4.089 -5.617 4.742 1.00 0.00 C ATOM 121 C HIS A 7 -3.361 -6.959 4.824 1.00 0.00 C ATOM 122 O HIS A 7 -4.000 -8.004 4.915 1.00 0.00 O ATOM 123 CB HIS A 7 -4.367 -5.244 3.287 1.00 0.00 C ATOM 124 CG HIS A 7 -5.310 -6.186 2.582 1.00 0.00 C ATOM 125 ND1 HIS A 7 -4.979 -7.453 2.091 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.620 -5.924 2.303 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.103 -7.922 1.526 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.103 -7.028 1.639 1.00 0.00 N ATOM 0 H HIS A 7 -2.942 -3.869 4.677 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.031 -5.714 5.281 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.783 -4.237 3.254 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.423 -5.217 2.743 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.169 -5.028 2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.193 -8.885 1.046 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.055 -7.148 1.292 1.00 0.00 H new ATOM 136 N ILE A 8 -2.026 -6.933 4.794 1.00 0.00 N ATOM 137 CA ILE A 8 -1.227 -8.142 4.840 1.00 0.00 C ATOM 138 C ILE A 8 -1.189 -8.688 6.268 1.00 0.00 C ATOM 139 O ILE A 8 -1.250 -9.899 6.470 1.00 0.00 O ATOM 140 CB ILE A 8 0.195 -7.851 4.334 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.189 -7.129 2.980 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.981 -9.158 4.243 1.00 0.00 C ATOM 143 CD1 ILE A 8 -0.536 -7.917 1.889 1.00 0.00 C ATOM 0 H ILE A 8 -1.479 -6.074 4.737 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.678 -8.895 4.193 1.00 0.00 H new ATOM 0 HB ILE A 8 0.677 -7.183 5.047 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.287 -6.155 3.095 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.217 -6.946 2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.989 -8.952 3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.034 -9.620 5.229 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.481 -9.836 3.551 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.507 -7.356 0.955 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.046 -8.880 1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.573 -8.077 2.184 1.00 0.00 H new ATOM 155 N HIS A 9 -1.093 -7.799 7.262 1.00 0.00 N ATOM 156 CA HIS A 9 -1.064 -8.190 8.663 1.00 0.00 C ATOM 157 C HIS A 9 -2.445 -8.632 9.142 1.00 0.00 C ATOM 158 O HIS A 9 -2.548 -9.331 10.149 1.00 0.00 O ATOM 159 CB HIS A 9 -0.559 -7.017 9.505 1.00 0.00 C ATOM 160 CG HIS A 9 0.860 -6.633 9.183 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.310 -6.139 7.957 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.911 -6.684 10.054 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.625 -5.913 8.122 1.00 0.00 C ATOM 164 NE2 HIS A 9 3.013 -6.233 9.368 1.00 0.00 N ATOM 0 H HIS A 9 -1.034 -6.792 7.112 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.389 -9.038 8.775 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.208 -6.156 9.346 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.629 -7.278 10.561 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.758 -5.983 7.114 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.882 -7.014 11.082 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.281 -5.526 7.356 1.00 0.00 H new ATOM 172 N SER A 10 -3.506 -8.236 8.432 1.00 0.00 N ATOM 173 CA SER A 10 -4.860 -8.627 8.792 1.00 0.00 C ATOM 174 C SER A 10 -5.075 -10.127 8.592 1.00 0.00 C ATOM 175 O SER A 10 -5.989 -10.701 9.180 1.00 0.00 O ATOM 176 CB SER A 10 -5.864 -7.836 7.958 1.00 0.00 C ATOM 177 OG SER A 10 -5.784 -6.467 8.293 1.00 0.00 O ATOM 0 H SER A 10 -3.446 -7.644 7.604 1.00 0.00 H new ATOM 0 HA SER A 10 -5.011 -8.405 9.848 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.658 -7.974 6.896 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.873 -8.206 8.138 1.00 0.00 H new ATOM 0 HG SER A 10 -4.948 -6.093 7.944 1.00 0.00 H new ATOM 183 N ARG A 11 -4.232 -10.766 7.769 1.00 0.00 N ATOM 184 CA ARG A 11 -4.304 -12.205 7.540 1.00 0.00 C ATOM 185 C ARG A 11 -3.721 -12.971 8.724 1.00 0.00 C ATOM 186 O ARG A 11 -4.112 -14.111 8.971 1.00 0.00 O ATOM 187 CB ARG A 11 -3.548 -12.567 6.259 1.00 0.00 C ATOM 188 CG ARG A 11 -4.146 -11.853 5.044 1.00 0.00 C ATOM 189 CD ARG A 11 -3.399 -12.249 3.771 1.00 0.00 C ATOM 190 NE ARG A 11 -3.565 -13.674 3.476 1.00 0.00 N ATOM 191 CZ ARG A 11 -2.572 -14.573 3.445 1.00 0.00 C ATOM 192 NH1 ARG A 11 -1.310 -14.214 3.674 1.00 0.00 N ATOM 193 NH2 ARG A 11 -2.842 -15.846 3.180 1.00 0.00 N ATOM 0 H ARG A 11 -3.489 -10.299 7.250 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.352 -12.486 7.431 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.498 -12.295 6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.584 -13.645 6.105 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.201 -12.108 4.948 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.090 -10.774 5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.766 -11.657 2.933 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.339 -12.020 3.883 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.509 -14.007 3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.086 -13.240 3.877 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.568 -14.913 3.646 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.803 -16.137 3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.088 -16.533 3.156 1.00 0.00 H new ATOM 207 N LEU A 12 -2.790 -12.349 9.454 1.00 0.00 N ATOM 208 CA LEU A 12 -2.199 -12.950 10.644 1.00 0.00 C ATOM 209 C LEU A 12 -3.080 -12.675 11.864 1.00 0.00 C ATOM 210 O LEU A 12 -3.077 -13.444 12.822 1.00 0.00 O ATOM 211 CB LEU A 12 -0.778 -12.389 10.804 1.00 0.00 C ATOM 212 CG LEU A 12 -0.097 -12.823 12.106 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.411 -12.928 11.879 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.319 -11.801 13.218 1.00 0.00 C ATOM 0 H LEU A 12 -2.429 -11.420 9.235 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.135 -14.034 10.547 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.170 -12.712 9.959 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.819 -11.300 10.769 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.527 -13.781 12.398 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.898 -13.237 12.804 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.611 -13.664 11.101 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.801 -11.958 11.570 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.177 -12.139 14.128 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.094 -10.839 12.916 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.387 -11.694 13.406 1.00 0.00 H new ATOM 226 N GLN A 13 -3.841 -11.575 11.823 1.00 0.00 N ATOM 227 CA GLN A 13 -4.748 -11.198 12.896 1.00 0.00 C ATOM 228 C GLN A 13 -6.020 -12.051 12.874 1.00 0.00 C ATOM 229 O GLN A 13 -6.702 -12.167 13.889 1.00 0.00 O ATOM 230 CB GLN A 13 -5.075 -9.709 12.740 1.00 0.00 C ATOM 231 CG GLN A 13 -6.051 -9.226 13.812 1.00 0.00 C ATOM 232 CD GLN A 13 -6.198 -7.710 13.806 1.00 0.00 C ATOM 233 OE1 GLN A 13 -5.626 -7.016 12.970 1.00 0.00 O ATOM 234 NE2 GLN A 13 -6.972 -7.179 14.751 1.00 0.00 N ATOM 0 H GLN A 13 -3.840 -10.923 11.038 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.273 -11.374 13.861 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.155 -9.127 12.797 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.503 -9.532 11.753 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.026 -9.686 13.649 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.704 -9.553 14.792 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -7.434 -7.783 15.431 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.103 -6.168 14.795 1.00 0.00 H new ATOM 243 N ASP A 14 -6.341 -12.646 11.721 1.00 0.00 N ATOM 244 CA ASP A 14 -7.512 -13.495 11.585 1.00 0.00 C ATOM 245 C ASP A 14 -7.399 -14.804 12.371 1.00 0.00 C ATOM 246 O ASP A 14 -6.539 -15.638 12.088 1.00 0.00 O ATOM 247 CB ASP A 14 -7.854 -13.696 10.100 1.00 0.00 C ATOM 248 CG ASP A 14 -8.862 -14.818 9.837 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.856 -15.333 8.697 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.629 -15.152 10.766 1.00 0.00 O ATOM 0 H ASP A 14 -5.795 -12.549 10.865 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.355 -12.980 12.046 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.252 -12.763 9.700 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.936 -13.911 9.553 1.00 0.00 H new HETATM 255 N NH2 A 15 -8.270 -14.983 13.363 1.00 0.00 N TER 258 NH2 A 15