USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 120 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 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.374 K(o=-0.37,f=-3.7!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -3.21! C(o=-3.2!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -12.612 -6.343 -2.190 1.00 0.00 N ATOM 2 CA PRO A 1 -13.194 -5.501 -1.126 1.00 0.00 C ATOM 3 C PRO A 1 -13.124 -4.033 -1.545 1.00 0.00 C ATOM 4 O PRO A 1 -13.426 -3.140 -0.778 1.00 0.00 O ATOM 5 CB PRO A 1 -12.367 -5.732 0.126 1.00 0.00 C ATOM 6 CG PRO A 1 -11.040 -6.186 -0.396 1.00 0.00 C ATOM 7 CD PRO A 1 -11.292 -6.847 -1.769 1.00 0.00 C ATOM 0 H2 PRO A 1 -12.520 -5.803 -3.050 1.00 0.00 H new ATOM 0 H3 PRO A 1 -13.234 -7.125 -2.394 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.239 -5.754 -0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -12.273 -4.820 0.716 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -12.821 -6.484 0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -10.356 -5.343 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -10.577 -6.893 0.292 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -10.518 -6.577 -2.487 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -11.289 -7.934 -1.692 1.00 0.00 H new ATOM 17 N MET A 2 -12.728 -3.780 -2.764 1.00 0.00 N ATOM 18 CA MET A 2 -12.639 -2.374 -3.243 1.00 0.00 C ATOM 19 C MET A 2 -11.767 -1.563 -2.285 1.00 0.00 C ATOM 20 O MET A 2 -12.106 -1.365 -1.136 1.00 0.00 O ATOM 21 CB MET A 2 -14.043 -1.772 -3.304 1.00 0.00 C ATOM 22 CG MET A 2 -14.606 -1.943 -4.715 1.00 0.00 C ATOM 23 SD MET A 2 -14.350 -3.651 -5.261 1.00 0.00 S ATOM 24 CE MET A 2 -14.002 -3.282 -6.999 1.00 0.00 C ATOM 0 H MET A 2 -12.462 -4.489 -3.448 1.00 0.00 H new ATOM 0 HA MET A 2 -12.193 -2.352 -4.237 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.693 -2.262 -2.579 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.010 -0.715 -3.039 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.669 -1.701 -4.726 1.00 0.00 H new ATOM 0 HG3 MET A 2 -14.115 -1.253 -5.401 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.810 -4.211 -7.537 1.00 0.00 H new ATOM 0 HE2 MET A 2 -14.860 -2.776 -7.442 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.126 -2.637 -7.066 1.00 0.00 H new ATOM 34 N THR A 3 -10.641 -1.095 -2.752 1.00 0.00 N ATOM 35 CA THR A 3 -9.738 -0.299 -1.873 1.00 0.00 C ATOM 36 C THR A 3 -9.527 1.088 -2.482 1.00 0.00 C ATOM 37 O THR A 3 -10.169 1.459 -3.445 1.00 0.00 O ATOM 38 CB THR A 3 -8.389 -1.011 -1.759 1.00 0.00 C ATOM 39 OG1 THR A 3 -8.325 -2.047 -2.730 1.00 0.00 O ATOM 40 CG2 THR A 3 -8.239 -1.607 -0.358 1.00 0.00 C ATOM 0 H THR A 3 -10.307 -1.230 -3.706 1.00 0.00 H new ATOM 0 HA THR A 3 -10.186 -0.199 -0.884 1.00 0.00 H new ATOM 0 HB THR A 3 -7.583 -0.298 -1.932 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.462 -2.506 -2.663 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.277 -2.114 -0.279 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.291 -0.810 0.384 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.042 -2.322 -0.179 1.00 0.00 H new ATOM 48 N LEU A 4 -8.629 1.856 -1.928 1.00 0.00 N ATOM 49 CA LEU A 4 -8.369 3.219 -2.471 1.00 0.00 C ATOM 50 C LEU A 4 -7.447 3.110 -3.687 1.00 0.00 C ATOM 51 O LEU A 4 -6.749 2.131 -3.860 1.00 0.00 O ATOM 52 CB LEU A 4 -7.694 4.067 -1.391 1.00 0.00 C ATOM 53 CG LEU A 4 -7.952 3.441 -0.018 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.897 2.369 0.265 1.00 0.00 C ATOM 55 CD2 LEU A 4 -7.871 4.525 1.057 1.00 0.00 C ATOM 0 H LEU A 4 -8.063 1.597 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.308 3.685 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.622 4.129 -1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.082 5.085 -1.417 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.943 2.987 -0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.083 1.925 1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.950 1.595 -0.501 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.906 2.822 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.054 4.081 2.036 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.879 4.977 1.044 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.621 5.290 0.859 1.00 0.00 H new ATOM 67 N PRO A 5 -7.444 4.109 -4.527 1.00 0.00 N ATOM 68 CA PRO A 5 -6.595 4.126 -5.750 1.00 0.00 C ATOM 69 C PRO A 5 -5.116 4.351 -5.422 1.00 0.00 C ATOM 70 O PRO A 5 -4.773 4.789 -4.343 1.00 0.00 O ATOM 71 CB PRO A 5 -7.151 5.295 -6.564 1.00 0.00 C ATOM 72 CG PRO A 5 -7.790 6.207 -5.570 1.00 0.00 C ATOM 73 CD PRO A 5 -8.251 5.334 -4.400 1.00 0.00 C ATOM 0 HA PRO A 5 -6.629 3.175 -6.282 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.358 5.805 -7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.875 4.950 -7.302 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.084 6.965 -5.232 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.634 6.734 -6.015 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.080 5.827 -3.443 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.317 5.117 -4.460 1.00 0.00 H new ATOM 81 N GLU A 6 -4.241 4.046 -6.342 1.00 0.00 N ATOM 82 CA GLU A 6 -2.789 4.234 -6.083 1.00 0.00 C ATOM 83 C GLU A 6 -2.512 5.691 -5.704 1.00 0.00 C ATOM 84 O GLU A 6 -1.873 6.423 -6.433 1.00 0.00 O ATOM 85 CB GLU A 6 -1.993 3.874 -7.341 1.00 0.00 C ATOM 86 CG GLU A 6 -0.608 3.361 -6.937 1.00 0.00 C ATOM 87 CD GLU A 6 0.086 2.751 -8.156 1.00 0.00 C ATOM 88 OE1 GLU A 6 -0.430 2.914 -9.249 1.00 0.00 O ATOM 89 OE2 GLU A 6 1.122 2.132 -7.976 1.00 0.00 O ATOM 0 H GLU A 6 -4.472 3.674 -7.263 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.486 3.585 -5.261 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.522 3.113 -7.914 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.896 4.748 -7.986 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.009 4.178 -6.535 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.701 2.616 -6.147 1.00 0.00 H new ATOM 96 N ASN A 7 -2.976 6.111 -4.560 1.00 0.00 N ATOM 97 CA ASN A 7 -2.734 7.506 -4.118 1.00 0.00 C ATOM 98 C ASN A 7 -2.919 7.587 -2.606 1.00 0.00 C ATOM 99 O ASN A 7 -3.367 8.580 -2.067 1.00 0.00 O ATOM 100 CB ASN A 7 -3.712 8.456 -4.817 1.00 0.00 C ATOM 101 CG ASN A 7 -2.979 9.305 -5.846 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.779 9.200 -6.014 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.666 10.154 -6.545 1.00 0.00 N ATOM 0 H ASN A 7 -3.516 5.540 -3.910 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.718 7.801 -4.379 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.501 7.883 -5.304 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.193 9.100 -4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.200 10.738 -7.240 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.672 10.238 -6.400 1.00 0.00 H new ATOM 110 N TYR A 8 -2.565 6.540 -1.925 1.00 0.00 N ATOM 111 CA TYR A 8 -2.695 6.516 -0.442 1.00 0.00 C ATOM 112 C TYR A 8 -1.795 5.412 0.114 1.00 0.00 C ATOM 113 O TYR A 8 -1.112 5.585 1.105 1.00 0.00 O ATOM 114 CB TYR A 8 -4.149 6.238 -0.056 1.00 0.00 C ATOM 115 CG TYR A 8 -4.335 6.518 1.415 1.00 0.00 C ATOM 116 CD1 TYR A 8 -4.226 7.829 1.895 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.613 5.469 2.299 1.00 0.00 C ATOM 118 CE1 TYR A 8 -4.396 8.090 3.259 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.783 5.731 3.663 1.00 0.00 C ATOM 120 CZ TYR A 8 -4.675 7.041 4.144 1.00 0.00 C ATOM 121 OH TYR A 8 -4.843 7.300 5.489 1.00 0.00 O ATOM 0 H TYR A 8 -2.186 5.687 -2.335 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.397 7.480 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.820 6.863 -0.645 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.404 5.201 -0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.011 8.638 1.213 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.696 4.458 1.929 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.312 9.101 3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.998 4.922 4.345 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.031 6.463 5.962 1.00 0.00 H new ATOM 131 N PHE A 9 -1.789 4.276 -0.528 1.00 0.00 N ATOM 132 CA PHE A 9 -0.936 3.149 -0.060 1.00 0.00 C ATOM 133 C PHE A 9 -0.437 2.362 -1.268 1.00 0.00 C ATOM 134 O PHE A 9 -0.498 2.821 -2.393 1.00 0.00 O ATOM 135 CB PHE A 9 -1.756 2.219 0.840 1.00 0.00 C ATOM 136 CG PHE A 9 -2.540 1.248 -0.017 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.468 1.732 -0.948 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.340 -0.133 0.118 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.196 0.837 -1.742 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.070 -1.026 -0.678 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.998 -0.541 -1.606 1.00 0.00 C ATOM 0 H PHE A 9 -2.342 4.080 -1.362 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.090 3.545 0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.096 1.674 1.515 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.435 2.803 1.461 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.622 2.796 -1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.624 -0.508 0.835 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.911 1.211 -2.460 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.916 -2.090 -0.575 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.561 -1.230 -2.217 1.00 0.00 H new ATOM 151 N SER A 10 0.050 1.179 -1.041 1.00 0.00 N ATOM 152 CA SER A 10 0.554 0.349 -2.170 1.00 0.00 C ATOM 153 C SER A 10 -0.631 -0.315 -2.879 1.00 0.00 C ATOM 154 O SER A 10 -1.023 -1.419 -2.552 1.00 0.00 O ATOM 155 CB SER A 10 1.491 -0.730 -1.627 1.00 0.00 C ATOM 156 OG SER A 10 2.106 -1.406 -2.716 1.00 0.00 O ATOM 0 H SER A 10 0.122 0.747 -0.120 1.00 0.00 H new ATOM 0 HA SER A 10 1.095 0.980 -2.875 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.250 -0.281 -0.987 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.934 -1.437 -1.013 1.00 0.00 H new ATOM 0 HG SER A 10 2.709 -2.098 -2.373 1.00 0.00 H new ATOM 162 N GLU A 11 -1.207 0.348 -3.847 1.00 0.00 N ATOM 163 CA GLU A 11 -2.363 -0.243 -4.566 1.00 0.00 C ATOM 164 C GLU A 11 -1.868 -1.131 -5.708 1.00 0.00 C ATOM 165 O GLU A 11 -2.383 -1.090 -6.806 1.00 0.00 O ATOM 166 CB GLU A 11 -3.254 0.868 -5.130 1.00 0.00 C ATOM 167 CG GLU A 11 -4.691 0.358 -5.289 1.00 0.00 C ATOM 168 CD GLU A 11 -4.728 -0.808 -6.279 1.00 0.00 C ATOM 169 OE1 GLU A 11 -4.790 -0.548 -7.469 1.00 0.00 O ATOM 170 OE2 GLU A 11 -4.689 -1.942 -5.830 1.00 0.00 O ATOM 0 H GLU A 11 -0.923 1.274 -4.168 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.941 -0.846 -3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.237 1.732 -4.465 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.869 1.200 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.080 0.037 -4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.335 1.164 -5.641 1.00 0.00 H new ATOM 177 N ARG A 12 -0.886 -1.948 -5.455 1.00 0.00 N ATOM 178 CA ARG A 12 -0.391 -2.842 -6.522 1.00 0.00 C ATOM 179 C ARG A 12 -0.196 -4.271 -5.948 1.00 0.00 C ATOM 180 O ARG A 12 -1.141 -5.034 -5.950 1.00 0.00 O ATOM 181 CB ARG A 12 0.864 -2.241 -7.174 1.00 0.00 C ATOM 182 CG ARG A 12 0.464 -1.066 -8.074 1.00 0.00 C ATOM 183 CD ARG A 12 0.338 -1.529 -9.528 1.00 0.00 C ATOM 184 NE ARG A 12 1.566 -1.142 -10.276 1.00 0.00 N ATOM 185 CZ ARG A 12 2.627 -1.899 -10.225 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.501 -3.192 -10.096 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.813 -1.363 -10.304 1.00 0.00 N ATOM 0 H ARG A 12 -0.410 -2.032 -4.557 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.122 -2.933 -7.326 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.559 -1.903 -6.405 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.381 -3.001 -7.760 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.483 -0.646 -7.736 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.208 -0.273 -8.001 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.200 -2.610 -9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.540 -1.079 -9.990 1.00 0.00 H new ATOM 0 HE ARG A 12 1.577 -0.285 -10.828 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.573 -3.610 -10.035 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.331 -3.784 -10.056 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.910 -0.353 -10.406 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.643 -1.954 -10.264 1.00 0.00 H new ATOM 201 N PRO A 13 0.960 -4.666 -5.438 1.00 0.00 N ATOM 202 CA PRO A 13 1.112 -6.036 -4.868 1.00 0.00 C ATOM 203 C PRO A 13 0.519 -6.133 -3.463 1.00 0.00 C ATOM 204 O PRO A 13 1.087 -6.742 -2.578 1.00 0.00 O ATOM 205 CB PRO A 13 2.621 -6.247 -4.795 1.00 0.00 C ATOM 206 CG PRO A 13 3.201 -4.879 -4.677 1.00 0.00 C ATOM 207 CD PRO A 13 2.220 -3.912 -5.345 1.00 0.00 C ATOM 0 HA PRO A 13 0.594 -6.779 -5.475 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.891 -6.865 -3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.991 -6.756 -5.685 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.350 -4.613 -3.630 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.177 -4.832 -5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.096 -3.004 -4.756 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.573 -3.607 -6.330 1.00 0.00 H new ATOM 215 N TYR A 14 -0.610 -5.529 -3.249 1.00 0.00 N ATOM 216 CA TYR A 14 -1.233 -5.573 -1.896 1.00 0.00 C ATOM 217 C TYR A 14 -1.969 -6.904 -1.709 1.00 0.00 C ATOM 218 O TYR A 14 -2.669 -7.365 -2.587 1.00 0.00 O ATOM 219 CB TYR A 14 -2.218 -4.412 -1.755 1.00 0.00 C ATOM 220 CG TYR A 14 -3.016 -4.574 -0.485 1.00 0.00 C ATOM 221 CD1 TYR A 14 -2.357 -4.763 0.736 1.00 0.00 C ATOM 222 CD2 TYR A 14 -4.414 -4.534 -0.527 1.00 0.00 C ATOM 223 CE1 TYR A 14 -3.097 -4.913 1.914 1.00 0.00 C ATOM 224 CE2 TYR A 14 -5.154 -4.684 0.652 1.00 0.00 C ATOM 225 CZ TYR A 14 -4.495 -4.874 1.873 1.00 0.00 C ATOM 226 OH TYR A 14 -5.224 -5.021 3.036 1.00 0.00 O ATOM 0 H TYR A 14 -1.132 -5.005 -3.951 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.458 -5.485 -1.135 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.679 -3.465 -1.739 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.887 -4.383 -2.615 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.278 -4.793 0.768 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.922 -4.387 -1.469 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.589 -5.059 2.856 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.233 -4.653 0.620 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.181 -4.968 2.831 1.00 0.00 H new ATOM 236 N HIS A 15 -1.811 -7.525 -0.569 1.00 0.00 N ATOM 237 CA HIS A 15 -2.498 -8.827 -0.327 1.00 0.00 C ATOM 238 C HIS A 15 -3.053 -8.855 1.099 1.00 0.00 C ATOM 239 O HIS A 15 -2.927 -9.884 1.744 1.00 0.00 O ATOM 240 CB HIS A 15 -1.499 -9.977 -0.507 1.00 0.00 C ATOM 241 CG HIS A 15 -2.196 -11.294 -0.296 1.00 0.00 C ATOM 242 ND1 HIS A 15 -2.913 -11.923 -1.303 1.00 0.00 N ATOM 243 CD2 HIS A 15 -2.291 -12.118 0.799 1.00 0.00 C ATOM 244 CE1 HIS A 15 -3.402 -13.071 -0.797 1.00 0.00 C ATOM 245 NE2 HIS A 15 -3.051 -13.239 0.481 1.00 0.00 N ATOM 246 OXT HIS A 15 -3.596 -7.847 1.523 1.00 0.00 O ATOM 0 H HIS A 15 -1.237 -7.187 0.203 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.316 -8.941 -1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.065 -9.941 -1.506 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.678 -9.872 0.202 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.843 -11.925 1.762 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.005 -13.771 -1.356 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.289 -14.021 1.092 1.00 0.00 H new TER 254 HIS A 15