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= -0.639 K(o=-0.64,f=-2.6) 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= -1.29 K(o=-1.3,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -16.191 -0.731 -7.686 1.00 0.00 N ATOM 2 CA PRO A 1 -14.929 -0.262 -7.073 1.00 0.00 C ATOM 3 C PRO A 1 -13.902 -1.399 -7.056 1.00 0.00 C ATOM 4 O PRO A 1 -14.166 -2.493 -7.512 1.00 0.00 O ATOM 5 CB PRO A 1 -15.258 0.167 -5.653 1.00 0.00 C ATOM 6 CG PRO A 1 -16.494 -0.608 -5.317 1.00 0.00 C ATOM 7 CD PRO A 1 -17.221 -0.912 -6.645 1.00 0.00 C ATOM 0 H2 PRO A 1 -16.033 -1.611 -8.176 1.00 0.00 H new ATOM 0 H3 PRO A 1 -16.513 -0.056 -8.380 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.503 0.566 -7.639 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -14.443 -0.065 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -15.431 1.241 -5.591 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -16.239 -1.532 -4.798 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -17.137 -0.035 -4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -17.620 -1.926 -6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -18.063 -0.237 -6.799 1.00 0.00 H new ATOM 17 N MET A 2 -12.731 -1.147 -6.535 1.00 0.00 N ATOM 18 CA MET A 2 -11.691 -2.214 -6.491 1.00 0.00 C ATOM 19 C MET A 2 -10.651 -1.873 -5.420 1.00 0.00 C ATOM 20 O MET A 2 -10.682 -2.395 -4.322 1.00 0.00 O ATOM 21 CB MET A 2 -11.002 -2.309 -7.855 1.00 0.00 C ATOM 22 CG MET A 2 -10.997 -3.763 -8.327 1.00 0.00 C ATOM 23 SD MET A 2 -9.799 -3.955 -9.670 1.00 0.00 S ATOM 24 CE MET A 2 -10.191 -5.673 -10.082 1.00 0.00 C ATOM 0 H MET A 2 -12.450 -0.250 -6.139 1.00 0.00 H new ATOM 0 HA MET A 2 -12.161 -3.168 -6.251 1.00 0.00 H new ATOM 0 HB2 MET A 2 -11.521 -1.682 -8.580 1.00 0.00 H new ATOM 0 HB3 MET A 2 -9.980 -1.935 -7.784 1.00 0.00 H new ATOM 0 HG2 MET A 2 -10.741 -4.425 -7.499 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.992 -4.049 -8.668 1.00 0.00 H new ATOM 0 HE1 MET A 2 -9.556 -6.004 -10.904 1.00 0.00 H new ATOM 0 HE2 MET A 2 -10.017 -6.305 -9.211 1.00 0.00 H new ATOM 0 HE3 MET A 2 -11.237 -5.746 -10.380 1.00 0.00 H new ATOM 34 N THR A 3 -9.731 -1.001 -5.730 1.00 0.00 N ATOM 35 CA THR A 3 -8.689 -0.627 -4.732 1.00 0.00 C ATOM 36 C THR A 3 -8.416 0.876 -4.823 1.00 0.00 C ATOM 37 O THR A 3 -9.084 1.597 -5.540 1.00 0.00 O ATOM 38 CB THR A 3 -7.396 -1.395 -5.024 1.00 0.00 C ATOM 39 OG1 THR A 3 -7.076 -1.274 -6.403 1.00 0.00 O ATOM 40 CG2 THR A 3 -7.581 -2.871 -4.670 1.00 0.00 C ATOM 0 H THR A 3 -9.656 -0.531 -6.632 1.00 0.00 H new ATOM 0 HA THR A 3 -9.041 -0.877 -3.731 1.00 0.00 H new ATOM 0 HB THR A 3 -6.586 -0.980 -4.424 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.248 -1.763 -6.591 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.659 -3.414 -4.879 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.824 -2.964 -3.612 1.00 0.00 H new ATOM 0 HG23 THR A 3 -8.392 -3.289 -5.267 1.00 0.00 H new ATOM 48 N LEU A 4 -7.439 1.357 -4.103 1.00 0.00 N ATOM 49 CA LEU A 4 -7.122 2.812 -4.149 1.00 0.00 C ATOM 50 C LEU A 4 -6.283 3.111 -5.396 1.00 0.00 C ATOM 51 O LEU A 4 -5.428 2.334 -5.771 1.00 0.00 O ATOM 52 CB LEU A 4 -6.326 3.199 -2.899 1.00 0.00 C ATOM 53 CG LEU A 4 -7.169 2.931 -1.651 1.00 0.00 C ATOM 54 CD1 LEU A 4 -6.368 2.082 -0.662 1.00 0.00 C ATOM 55 CD2 LEU A 4 -7.542 4.261 -0.992 1.00 0.00 C ATOM 0 H LEU A 4 -6.846 0.804 -3.484 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.048 3.385 -4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.399 2.627 -2.854 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.049 4.252 -2.944 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.076 2.397 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.971 1.892 0.226 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.102 1.134 -1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.460 2.614 -0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.143 4.071 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.634 4.794 -0.709 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.115 4.867 -1.694 1.00 0.00 H new ATOM 67 N PRO A 5 -6.519 4.232 -6.030 1.00 0.00 N ATOM 68 CA PRO A 5 -5.764 4.636 -7.250 1.00 0.00 C ATOM 69 C PRO A 5 -4.345 5.105 -6.915 1.00 0.00 C ATOM 70 O PRO A 5 -4.010 6.262 -7.081 1.00 0.00 O ATOM 71 CB PRO A 5 -6.586 5.791 -7.825 1.00 0.00 C ATOM 72 CG PRO A 5 -7.331 6.368 -6.666 1.00 0.00 C ATOM 73 CD PRO A 5 -7.532 5.235 -5.656 1.00 0.00 C ATOM 0 HA PRO A 5 -5.641 3.806 -7.945 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.942 6.538 -8.288 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.271 5.439 -8.596 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.772 7.189 -6.218 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.290 6.773 -6.987 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.389 5.583 -4.633 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.540 4.824 -5.714 1.00 0.00 H new ATOM 81 N GLU A 6 -3.511 4.218 -6.440 1.00 0.00 N ATOM 82 CA GLU A 6 -2.118 4.608 -6.086 1.00 0.00 C ATOM 83 C GLU A 6 -2.107 6.051 -5.574 1.00 0.00 C ATOM 84 O GLU A 6 -1.507 6.927 -6.164 1.00 0.00 O ATOM 85 CB GLU A 6 -1.222 4.480 -7.318 1.00 0.00 C ATOM 86 CG GLU A 6 0.235 4.646 -6.899 1.00 0.00 C ATOM 87 CD GLU A 6 1.128 3.787 -7.796 1.00 0.00 C ATOM 88 OE1 GLU A 6 0.811 3.663 -8.967 1.00 0.00 O ATOM 89 OE2 GLU A 6 2.113 3.269 -7.297 1.00 0.00 O ATOM 0 H GLU A 6 -3.737 3.236 -6.282 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.741 3.950 -5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.369 3.508 -7.789 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.489 5.236 -8.056 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.528 5.693 -6.973 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.360 4.353 -5.857 1.00 0.00 H new ATOM 96 N ASN A 7 -2.764 6.295 -4.472 1.00 0.00 N ATOM 97 CA ASN A 7 -2.799 7.665 -3.900 1.00 0.00 C ATOM 98 C ASN A 7 -3.078 7.570 -2.404 1.00 0.00 C ATOM 99 O ASN A 7 -3.681 8.437 -1.805 1.00 0.00 O ATOM 100 CB ASN A 7 -3.893 8.490 -4.582 1.00 0.00 C ATOM 101 CG ASN A 7 -3.858 9.917 -4.063 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.873 10.360 -3.508 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.909 10.659 -4.227 1.00 0.00 N ATOM 0 H ASN A 7 -3.282 5.595 -3.941 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.839 8.154 -4.065 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.747 8.482 -5.662 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.870 8.047 -4.389 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.912 11.621 -3.889 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.733 10.280 -4.694 1.00 0.00 H new ATOM 110 N TYR A 8 -2.628 6.511 -1.809 1.00 0.00 N ATOM 111 CA TYR A 8 -2.830 6.304 -0.348 1.00 0.00 C ATOM 112 C TYR A 8 -1.827 5.256 0.126 1.00 0.00 C ATOM 113 O TYR A 8 -0.966 5.517 0.943 1.00 0.00 O ATOM 114 CB TYR A 8 -4.254 5.808 -0.089 1.00 0.00 C ATOM 115 CG TYR A 8 -4.573 5.937 1.380 1.00 0.00 C ATOM 116 CD1 TYR A 8 -5.062 7.147 1.886 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.378 4.848 2.237 1.00 0.00 C ATOM 118 CE1 TYR A 8 -5.355 7.268 3.250 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.671 4.969 3.601 1.00 0.00 C ATOM 120 CZ TYR A 8 -5.160 6.178 4.106 1.00 0.00 C ATOM 121 OH TYR A 8 -5.450 6.298 5.450 1.00 0.00 O ATOM 0 H TYR A 8 -2.118 5.763 -2.278 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.682 7.240 0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.965 6.387 -0.678 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.351 4.769 -0.403 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.213 7.987 1.225 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.001 3.914 1.846 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.731 8.202 3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.519 4.129 4.263 1.00 0.00 H new ATOM 0 HH TYR A 8 -5.260 5.450 5.903 1.00 0.00 H new ATOM 131 N PHE A 9 -1.930 4.073 -0.409 1.00 0.00 N ATOM 132 CA PHE A 9 -0.986 2.985 -0.037 1.00 0.00 C ATOM 133 C PHE A 9 -0.460 2.353 -1.317 1.00 0.00 C ATOM 134 O PHE A 9 -0.489 2.950 -2.374 1.00 0.00 O ATOM 135 CB PHE A 9 -1.707 1.932 0.812 1.00 0.00 C ATOM 136 CG PHE A 9 -2.384 0.913 -0.079 1.00 0.00 C ATOM 137 CD1 PHE A 9 -2.976 1.314 -1.282 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.424 -0.434 0.304 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.609 0.371 -2.101 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.057 -1.377 -0.515 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.650 -0.974 -1.717 1.00 0.00 C ATOM 0 H PHE A 9 -2.637 3.811 -1.096 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.160 3.389 0.548 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.994 1.434 1.469 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.446 2.414 1.451 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.945 2.352 -1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.966 -0.745 1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.066 0.682 -3.029 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.088 -2.415 -0.219 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.139 -1.701 -2.348 1.00 0.00 H new ATOM 151 N SER A 10 0.019 1.154 -1.238 1.00 0.00 N ATOM 152 CA SER A 10 0.546 0.493 -2.462 1.00 0.00 C ATOM 153 C SER A 10 -0.628 -0.018 -3.298 1.00 0.00 C ATOM 154 O SER A 10 -1.319 -0.942 -2.917 1.00 0.00 O ATOM 155 CB SER A 10 1.443 -0.679 -2.064 1.00 0.00 C ATOM 156 OG SER A 10 2.514 -0.198 -1.262 1.00 0.00 O ATOM 0 H SER A 10 0.071 0.599 -0.384 1.00 0.00 H new ATOM 0 HA SER A 10 1.128 1.207 -3.045 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.867 -1.423 -1.514 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.833 -1.173 -2.954 1.00 0.00 H new ATOM 0 HG SER A 10 3.091 -0.947 -1.003 1.00 0.00 H new ATOM 162 N GLU A 11 -0.863 0.581 -4.438 1.00 0.00 N ATOM 163 CA GLU A 11 -1.991 0.136 -5.292 1.00 0.00 C ATOM 164 C GLU A 11 -1.575 -1.131 -6.029 1.00 0.00 C ATOM 165 O GLU A 11 -1.872 -1.329 -7.190 1.00 0.00 O ATOM 166 CB GLU A 11 -2.348 1.236 -6.293 1.00 0.00 C ATOM 167 CG GLU A 11 -3.371 0.707 -7.302 1.00 0.00 C ATOM 168 CD GLU A 11 -2.693 0.503 -8.659 1.00 0.00 C ATOM 169 OE1 GLU A 11 -2.184 1.474 -9.198 1.00 0.00 O ATOM 170 OE2 GLU A 11 -2.697 -0.618 -9.139 1.00 0.00 O ATOM 0 H GLU A 11 -0.318 1.359 -4.809 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.867 -0.069 -4.676 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.755 2.100 -5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.451 1.572 -6.813 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.792 -0.234 -6.949 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.198 1.410 -7.399 1.00 0.00 H new ATOM 177 N ARG A 12 -0.889 -1.988 -5.337 1.00 0.00 N ATOM 178 CA ARG A 12 -0.433 -3.261 -5.935 1.00 0.00 C ATOM 179 C ARG A 12 -0.668 -4.391 -4.929 1.00 0.00 C ATOM 180 O ARG A 12 -0.541 -4.202 -3.735 1.00 0.00 O ATOM 181 CB ARG A 12 1.058 -3.169 -6.267 1.00 0.00 C ATOM 182 CG ARG A 12 1.256 -2.262 -7.482 1.00 0.00 C ATOM 183 CD ARG A 12 2.683 -2.419 -8.010 1.00 0.00 C ATOM 184 NE ARG A 12 2.709 -2.111 -9.467 1.00 0.00 N ATOM 185 CZ ARG A 12 3.594 -2.679 -10.238 1.00 0.00 C ATOM 186 NH1 ARG A 12 4.868 -2.512 -10.003 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.207 -3.411 -11.246 1.00 0.00 N ATOM 0 H ARG A 12 -0.621 -1.855 -4.362 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.989 -3.460 -6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.608 -2.775 -5.412 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.457 -4.162 -6.473 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.538 -2.519 -8.261 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.071 -1.223 -7.208 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.356 -1.750 -7.474 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.037 -3.435 -7.836 1.00 0.00 H new ATOM 0 HE ARG A 12 2.034 -1.456 -9.862 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.170 -1.937 -9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.560 -2.956 -10.606 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.212 -3.539 -11.431 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.899 -3.855 -11.849 1.00 0.00 H new ATOM 201 N PRO A 13 -1.009 -5.556 -5.406 1.00 0.00 N ATOM 202 CA PRO A 13 -1.271 -6.737 -4.535 1.00 0.00 C ATOM 203 C PRO A 13 0.007 -7.273 -3.886 1.00 0.00 C ATOM 204 O PRO A 13 0.459 -8.359 -4.185 1.00 0.00 O ATOM 205 CB PRO A 13 -1.862 -7.774 -5.491 1.00 0.00 C ATOM 206 CG PRO A 13 -1.347 -7.399 -6.841 1.00 0.00 C ATOM 207 CD PRO A 13 -1.181 -5.879 -6.832 1.00 0.00 C ATOM 0 HA PRO A 13 -1.931 -6.487 -3.705 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.553 -8.783 -5.218 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.952 -7.757 -5.466 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.397 -7.892 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.041 -7.709 -7.622 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.318 -5.567 -7.420 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.052 -5.378 -7.254 1.00 0.00 H new ATOM 215 N TYR A 14 0.593 -6.516 -2.996 1.00 0.00 N ATOM 216 CA TYR A 14 1.840 -6.984 -2.328 1.00 0.00 C ATOM 217 C TYR A 14 1.855 -6.493 -0.879 1.00 0.00 C ATOM 218 O TYR A 14 1.579 -5.343 -0.600 1.00 0.00 O ATOM 219 CB TYR A 14 3.058 -6.427 -3.070 1.00 0.00 C ATOM 220 CG TYR A 14 4.179 -7.440 -3.033 1.00 0.00 C ATOM 221 CD1 TYR A 14 4.142 -8.557 -3.878 1.00 0.00 C ATOM 222 CD2 TYR A 14 5.254 -7.262 -2.155 1.00 0.00 C ATOM 223 CE1 TYR A 14 5.180 -9.495 -3.843 1.00 0.00 C ATOM 224 CE2 TYR A 14 6.293 -8.202 -2.121 1.00 0.00 C ATOM 225 CZ TYR A 14 6.256 -9.317 -2.965 1.00 0.00 C ATOM 226 OH TYR A 14 7.281 -10.241 -2.932 1.00 0.00 O ATOM 0 H TYR A 14 0.262 -5.596 -2.704 1.00 0.00 H new ATOM 0 HA TYR A 14 1.874 -8.073 -2.343 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.794 -6.198 -4.103 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.382 -5.494 -2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.313 -8.694 -4.556 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.283 -6.401 -1.504 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.151 -10.357 -4.494 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.122 -8.065 -1.443 1.00 0.00 H new ATOM 0 HH TYR A 14 7.948 -9.966 -2.269 1.00 0.00 H new ATOM 236 N HIS A 15 2.173 -7.355 0.048 1.00 0.00 N ATOM 237 CA HIS A 15 2.201 -6.934 1.477 1.00 0.00 C ATOM 238 C HIS A 15 3.607 -6.448 1.839 1.00 0.00 C ATOM 239 O HIS A 15 4.452 -6.436 0.960 1.00 0.00 O ATOM 240 CB HIS A 15 1.826 -8.120 2.367 1.00 0.00 C ATOM 241 CG HIS A 15 1.780 -7.674 3.803 1.00 0.00 C ATOM 242 ND1 HIS A 15 2.844 -7.862 4.671 1.00 0.00 N ATOM 243 CD2 HIS A 15 0.804 -7.046 4.535 1.00 0.00 C ATOM 244 CE1 HIS A 15 2.486 -7.357 5.866 1.00 0.00 C ATOM 245 NE2 HIS A 15 1.251 -6.847 5.838 1.00 0.00 N ATOM 246 OXT HIS A 15 3.813 -6.099 2.989 1.00 0.00 O ATOM 0 H HIS A 15 2.414 -8.331 -0.122 1.00 0.00 H new ATOM 0 HA HIS A 15 1.486 -6.125 1.631 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.857 -8.521 2.068 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.554 -8.923 2.247 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.164 -6.751 4.157 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.119 -7.363 6.741 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.745 -6.407 6.606 1.00 0.00 H new TER 254 HIS A 15