USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 Set 1.1: A 3 CYS SG : rot -135:sc= -19.4! USER MOD Set 1.2: A 8 CYS SG : rot -166:sc= -22.2! USER MOD Set 1.3: A 21 CYS SG : rot 132:sc= -28.3! USER MOD Set 1.4: A 26 CYS SG : rot -111:sc= -34.4! USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -1.78! C(o=-1.8!,f=-3.6!) USER MOD Single : A 9 GLN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 11 SER OG : rot 62:sc= 0.824 USER MOD Single : A 14 SER OG : rot 95:sc= 1.04 USER MOD Single : A 20 LYS NZ :NH3+ -119:sc= -3.87 (180deg=-9.67!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -2.26 K(o=-2.3,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 0.853 1.601 -1.447 1.00 1.00 N ATOM 2 CA THR A 1 1.509 1.560 -2.742 1.00 1.00 C ATOM 3 C THR A 1 0.533 1.079 -3.820 1.00 1.00 C ATOM 4 O THR A 1 0.257 1.797 -4.779 1.00 1.00 O ATOM 5 CB THR A 1 2.754 0.679 -2.615 1.00 1.00 C ATOM 6 OG1 THR A 1 3.687 1.499 -1.916 1.00 1.00 O ATOM 7 CG2 THR A 1 3.427 0.417 -3.962 1.00 1.00 C ATOM 0 H1 THR A 1 1.527 1.929 -0.726 1.00 1.00 H new ATOM 0 H2 THR A 1 0.045 2.254 -1.488 1.00 1.00 H new ATOM 0 H3 THR A 1 0.516 0.649 -1.198 1.00 1.00 H new ATOM 0 HA THR A 1 1.827 2.555 -3.055 1.00 1.00 H new ATOM 0 HB THR A 1 2.481 -0.271 -2.155 1.00 1.00 H new ATOM 0 HG1 THR A 1 4.524 1.006 -1.788 1.00 1.00 H new ATOM 0 HG21 THR A 1 4.304 -0.213 -3.814 1.00 1.00 H new ATOM 0 HG22 THR A 1 2.726 -0.088 -4.627 1.00 1.00 H new ATOM 0 HG23 THR A 1 3.731 1.364 -4.407 1.00 1.00 H new ATOM 15 N VAL A 2 0.038 -0.131 -3.623 1.00 1.00 N ATOM 16 CA VAL A 2 -0.897 -0.715 -4.565 1.00 1.00 C ATOM 17 C VAL A 2 -1.979 -1.476 -3.794 1.00 1.00 C ATOM 18 O VAL A 2 -1.962 -1.507 -2.564 1.00 1.00 O ATOM 19 CB VAL A 2 -0.151 -1.594 -5.572 1.00 1.00 C ATOM 20 CG1 VAL A 2 0.837 -0.765 -6.391 1.00 1.00 C ATOM 21 CG2 VAL A 2 0.550 -2.755 -4.868 1.00 1.00 C ATOM 0 H VAL A 2 0.267 -0.723 -2.825 1.00 1.00 H new ATOM 0 HA VAL A 2 -1.393 0.065 -5.143 1.00 1.00 H new ATOM 0 HB VAL A 2 -0.882 -2.016 -6.261 1.00 1.00 H new ATOM 0 HG11 VAL A 2 1.355 -1.412 -7.099 1.00 1.00 H new ATOM 0 HG12 VAL A 2 0.298 0.011 -6.935 1.00 1.00 H new ATOM 0 HG13 VAL A 2 1.564 -0.302 -5.724 1.00 1.00 H new ATOM 0 HG21 VAL A 2 1.073 -3.365 -5.605 1.00 1.00 H new ATOM 0 HG22 VAL A 2 1.267 -2.363 -4.146 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -0.189 -3.366 -4.350 1.00 1.00 H new ATOM 31 N CYS A 3 -2.893 -2.070 -4.549 1.00 1.00 N ATOM 32 CA CYS A 3 -3.978 -2.829 -3.952 1.00 1.00 C ATOM 33 C CYS A 3 -4.065 -4.183 -4.662 1.00 1.00 C ATOM 34 O CYS A 3 -4.067 -4.244 -5.890 1.00 1.00 O ATOM 35 CB CYS A 3 -5.302 -2.066 -4.016 1.00 1.00 C ATOM 36 SG CYS A 3 -6.784 -3.117 -4.229 1.00 1.00 S ATOM 0 H CYS A 3 -2.904 -2.040 -5.569 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.775 -2.988 -2.893 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.415 -1.485 -3.101 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.256 -1.355 -4.841 1.00 1.00 H new ATOM 0 HG CYS A 3 -7.560 -2.595 -5.131 1.00 1.00 H new ATOM 41 N ASN A 4 -4.136 -5.231 -3.856 1.00 1.00 N ATOM 42 CA ASN A 4 -4.222 -6.580 -4.391 1.00 1.00 C ATOM 43 C ASN A 4 -5.628 -6.813 -4.950 1.00 1.00 C ATOM 44 O ASN A 4 -6.571 -7.040 -4.193 1.00 1.00 O ATOM 45 CB ASN A 4 -3.969 -7.623 -3.301 1.00 1.00 C ATOM 46 CG ASN A 4 -3.405 -8.914 -3.896 1.00 1.00 C ATOM 47 OD1 ASN A 4 -3.906 -9.448 -4.873 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.339 -9.384 -3.257 1.00 1.00 N ATOM 0 H ASN A 4 -4.136 -5.174 -2.838 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.466 -6.682 -5.170 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -3.272 -7.223 -2.565 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.899 -7.837 -2.775 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.889 -10.241 -3.578 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -1.971 -8.887 -2.446 1.00 1.00 H new ATOM 55 N LEU A 5 -5.725 -6.747 -6.270 1.00 1.00 N ATOM 56 CA LEU A 5 -6.997 -6.947 -6.939 1.00 1.00 C ATOM 57 C LEU A 5 -7.516 -8.353 -6.625 1.00 1.00 C ATOM 58 O LEU A 5 -8.578 -8.504 -6.024 1.00 1.00 O ATOM 59 CB LEU A 5 -6.869 -6.658 -8.435 1.00 1.00 C ATOM 60 CG LEU A 5 -7.978 -7.222 -9.325 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.280 -6.275 -10.489 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.632 -8.632 -9.807 1.00 1.00 C ATOM 0 H LEU A 5 -4.941 -6.557 -6.894 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.739 -6.241 -6.566 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.833 -5.578 -8.574 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.915 -7.056 -8.781 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.887 -7.301 -8.729 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.072 -6.699 -11.107 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.602 -5.310 -10.099 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -7.382 -6.141 -11.092 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.437 -9.009 -10.438 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.705 -8.603 -10.380 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -7.506 -9.290 -8.947 1.00 1.00 H new ATOM 74 N ARG A 6 -6.746 -9.342 -7.049 1.00 1.00 N ATOM 75 CA ARG A 6 -7.115 -10.729 -6.822 1.00 1.00 C ATOM 76 C ARG A 6 -7.637 -10.912 -5.395 1.00 1.00 C ATOM 77 O ARG A 6 -8.629 -11.607 -5.177 1.00 1.00 O ATOM 78 CB ARG A 6 -5.921 -11.661 -7.044 1.00 1.00 C ATOM 79 CG ARG A 6 -5.688 -11.903 -8.536 1.00 1.00 C ATOM 80 CD ARG A 6 -4.310 -11.395 -8.966 1.00 1.00 C ATOM 81 NE ARG A 6 -4.345 -10.973 -10.384 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.477 -10.099 -10.936 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.497 -9.544 -10.192 1.00 1.00 N ATOM 84 NH2 ARG A 6 -3.599 -9.796 -12.215 1.00 1.00 N ATOM 0 H ARG A 6 -5.867 -9.211 -7.549 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.898 -10.985 -7.536 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.027 -11.226 -6.598 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.098 -12.611 -6.541 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.771 -12.968 -8.752 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.462 -11.399 -9.115 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.009 -10.558 -8.336 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.566 -12.179 -8.830 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.071 -11.368 -10.982 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.408 -9.784 -9.205 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.845 -8.884 -10.617 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -4.341 -10.221 -12.771 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -2.951 -9.137 -12.647 1.00 1.00 H new ATOM 97 N ARG A 7 -6.946 -10.276 -4.460 1.00 1.00 N ATOM 98 CA ARG A 7 -7.327 -10.361 -3.061 1.00 1.00 C ATOM 99 C ARG A 7 -8.628 -9.594 -2.817 1.00 1.00 C ATOM 100 O ARG A 7 -9.626 -10.172 -2.396 1.00 1.00 O ATOM 101 CB ARG A 7 -6.230 -9.793 -2.156 1.00 1.00 C ATOM 102 CG ARG A 7 -6.113 -10.604 -0.864 1.00 1.00 C ATOM 103 CD ARG A 7 -5.121 -9.952 0.100 1.00 1.00 C ATOM 104 NE ARG A 7 -3.974 -10.854 0.333 1.00 1.00 N ATOM 105 CZ ARG A 7 -3.087 -10.709 1.342 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.213 -9.692 2.222 1.00 1.00 N ATOM 107 NH2 ARG A 7 -2.098 -11.575 1.455 1.00 1.00 N ATOM 0 H ARG A 7 -6.125 -9.700 -4.644 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.472 -11.414 -2.820 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.276 -9.803 -2.684 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.452 -8.753 -1.918 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.091 -10.682 -0.389 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.789 -11.619 -1.095 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.771 -9.005 -0.311 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.615 -9.727 1.045 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.843 -11.636 -0.309 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.981 -9.028 2.127 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.540 -9.588 2.981 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.011 -12.340 0.786 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.420 -11.479 2.211 1.00 1.00 H new ATOM 120 N CYS A 8 -8.573 -8.298 -3.095 1.00 1.00 N ATOM 121 CA CYS A 8 -9.734 -7.444 -2.912 1.00 1.00 C ATOM 122 C CYS A 8 -10.941 -8.128 -3.556 1.00 1.00 C ATOM 123 O CYS A 8 -11.996 -8.251 -2.936 1.00 1.00 O ATOM 124 CB CYS A 8 -9.502 -6.042 -3.480 1.00 1.00 C ATOM 125 SG CYS A 8 -10.511 -5.634 -4.952 1.00 1.00 S ATOM 0 H CYS A 8 -7.743 -7.820 -3.445 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.921 -7.306 -1.847 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.710 -5.310 -2.700 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.448 -5.940 -3.739 1.00 1.00 H new ATOM 0 HG CYS A 8 -10.037 -4.565 -5.520 1.00 1.00 H new ATOM 130 N GLN A 9 -10.746 -8.559 -4.795 1.00 1.00 N ATOM 131 CA GLN A 9 -11.805 -9.229 -5.529 1.00 1.00 C ATOM 132 C GLN A 9 -12.227 -10.508 -4.805 1.00 1.00 C ATOM 133 O GLN A 9 -13.417 -10.766 -4.637 1.00 1.00 O ATOM 134 CB GLN A 9 -11.368 -9.529 -6.966 1.00 1.00 C ATOM 135 CG GLN A 9 -11.740 -10.960 -7.362 1.00 1.00 C ATOM 136 CD GLN A 9 -11.615 -11.159 -8.874 1.00 1.00 C ATOM 137 OE1 GLN A 9 -12.591 -11.331 -9.587 1.00 1.00 O ATOM 138 NE2 GLN A 9 -10.363 -11.129 -9.324 1.00 1.00 N ATOM 0 H GLN A 9 -9.870 -8.457 -5.308 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.667 -8.563 -5.576 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -11.841 -8.824 -7.649 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.291 -9.390 -7.060 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.091 -11.665 -6.844 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.761 -11.175 -7.046 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.591 -10.981 -8.674 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.175 -11.254 -10.319 1.00 1.00 H new ATOM 147 N LEU A 10 -11.227 -11.277 -4.397 1.00 1.00 N ATOM 148 CA LEU A 10 -11.481 -12.523 -3.695 1.00 1.00 C ATOM 149 C LEU A 10 -12.263 -12.231 -2.412 1.00 1.00 C ATOM 150 O LEU A 10 -12.959 -13.102 -1.894 1.00 1.00 O ATOM 151 CB LEU A 10 -10.172 -13.280 -3.458 1.00 1.00 C ATOM 152 CG LEU A 10 -9.691 -14.166 -4.609 1.00 1.00 C ATOM 153 CD1 LEU A 10 -8.223 -14.553 -4.428 1.00 1.00 C ATOM 154 CD2 LEU A 10 -10.591 -15.393 -4.770 1.00 1.00 C ATOM 0 H LEU A 10 -10.240 -11.061 -4.539 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.100 -13.183 -4.303 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -9.391 -12.554 -3.234 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.291 -13.903 -2.572 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.761 -13.592 -5.533 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -7.907 -15.183 -5.260 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -7.610 -13.652 -4.402 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -8.104 -15.101 -3.493 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -10.227 -16.006 -5.595 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -10.577 -15.978 -3.850 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -11.611 -15.071 -4.980 1.00 1.00 H new ATOM 166 N SER A 11 -12.121 -11.003 -1.937 1.00 1.00 N ATOM 167 CA SER A 11 -12.804 -10.586 -0.724 1.00 1.00 C ATOM 168 C SER A 11 -14.267 -10.258 -1.037 1.00 1.00 C ATOM 169 O SER A 11 -15.163 -10.623 -0.276 1.00 1.00 O ATOM 170 CB SER A 11 -12.114 -9.377 -0.093 1.00 1.00 C ATOM 171 OG SER A 11 -10.741 -9.636 0.194 1.00 1.00 O ATOM 0 H SER A 11 -11.543 -10.283 -2.370 1.00 1.00 H new ATOM 0 HA SER A 11 -12.765 -11.407 -0.008 1.00 1.00 H new ATOM 0 HB2 SER A 11 -12.189 -8.524 -0.767 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.631 -9.103 0.826 1.00 1.00 H new ATOM 0 HG SER A 11 -10.265 -9.835 -0.639 1.00 1.00 H new ATOM 177 N CYS A 12 -14.461 -9.573 -2.153 1.00 1.00 N ATOM 178 CA CYS A 12 -15.799 -9.193 -2.573 1.00 1.00 C ATOM 179 C CYS A 12 -16.592 -10.469 -2.863 1.00 1.00 C ATOM 180 O CYS A 12 -17.765 -10.571 -2.504 1.00 1.00 O ATOM 181 CB CYS A 12 -15.767 -8.255 -3.781 1.00 1.00 C ATOM 182 SG CYS A 12 -15.055 -6.602 -3.450 1.00 1.00 S ATOM 0 H CYS A 12 -13.715 -9.271 -2.779 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.289 -8.635 -1.775 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.193 -8.730 -4.577 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.784 -8.129 -4.153 1.00 1.00 H new ATOM 187 N ARG A 13 -15.923 -11.410 -3.511 1.00 1.00 N ATOM 188 CA ARG A 13 -16.550 -12.675 -3.853 1.00 1.00 C ATOM 189 C ARG A 13 -17.245 -13.271 -2.628 1.00 1.00 C ATOM 190 O ARG A 13 -18.158 -14.084 -2.762 1.00 1.00 O ATOM 191 CB ARG A 13 -15.522 -13.675 -4.385 1.00 1.00 C ATOM 192 CG ARG A 13 -16.205 -14.822 -5.131 1.00 1.00 C ATOM 193 CD ARG A 13 -15.891 -16.169 -4.476 1.00 1.00 C ATOM 194 NE ARG A 13 -17.015 -17.108 -4.683 1.00 1.00 N ATOM 195 CZ ARG A 13 -17.179 -18.257 -3.993 1.00 1.00 C ATOM 196 NH1 ARG A 13 -16.290 -18.618 -3.044 1.00 1.00 N ATOM 197 NH2 ARG A 13 -18.222 -19.022 -4.262 1.00 1.00 N ATOM 0 H ARG A 13 -14.951 -11.322 -3.809 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.286 -12.479 -4.633 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.827 -13.166 -5.052 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.936 -14.074 -3.557 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -17.283 -14.662 -5.142 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -15.874 -14.833 -6.169 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -14.977 -16.584 -4.900 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.714 -16.031 -3.409 1.00 1.00 H new ATOM 0 HE ARG A 13 -17.710 -16.873 -5.392 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.487 -18.021 -2.844 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -16.421 -19.487 -2.527 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -18.888 -18.741 -4.982 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -18.361 -19.893 -3.750 1.00 1.00 H new ATOM 210 N SER A 14 -16.787 -12.844 -1.462 1.00 1.00 N ATOM 211 CA SER A 14 -17.354 -13.326 -0.212 1.00 1.00 C ATOM 212 C SER A 14 -18.871 -13.134 -0.218 1.00 1.00 C ATOM 213 O SER A 14 -19.614 -14.025 0.188 1.00 1.00 O ATOM 214 CB SER A 14 -16.733 -12.607 0.982 1.00 1.00 C ATOM 215 OG SER A 14 -15.339 -12.873 1.101 1.00 1.00 O ATOM 0 H SER A 14 -16.030 -12.169 -1.355 1.00 1.00 H new ATOM 0 HA SER A 14 -17.130 -14.389 -0.120 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.889 -11.533 0.880 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.240 -12.917 1.896 1.00 1.00 H new ATOM 0 HG SER A 14 -14.831 -12.165 0.652 1.00 1.00 H new ATOM 221 N LEU A 15 -19.287 -11.967 -0.690 1.00 1.00 N ATOM 222 CA LEU A 15 -20.703 -11.646 -0.754 1.00 1.00 C ATOM 223 C LEU A 15 -21.341 -12.410 -1.918 1.00 1.00 C ATOM 224 O LEU A 15 -22.554 -12.609 -1.944 1.00 1.00 O ATOM 225 CB LEU A 15 -20.908 -10.134 -0.827 1.00 1.00 C ATOM 226 CG LEU A 15 -21.309 -9.448 0.477 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.650 -9.980 0.987 1.00 1.00 C ATOM 228 CD2 LEU A 15 -20.204 -9.582 1.527 1.00 1.00 C ATOM 0 H LEU A 15 -18.668 -11.232 -1.032 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.208 -11.968 0.157 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.984 -9.679 -1.184 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.675 -9.927 -1.574 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.439 -8.384 0.278 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -22.912 -9.475 1.917 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.423 -9.792 0.242 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.572 -11.052 1.166 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.514 -9.085 2.447 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.020 -10.637 1.729 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.290 -9.119 1.155 1.00 1.00 H new ATOM 240 N GLY A 16 -20.493 -12.819 -2.851 1.00 1.00 N ATOM 241 CA GLY A 16 -20.959 -13.555 -4.014 1.00 1.00 C ATOM 242 C GLY A 16 -20.711 -12.764 -5.299 1.00 1.00 C ATOM 243 O GLY A 16 -20.458 -13.346 -6.353 1.00 1.00 O ATOM 0 H GLY A 16 -19.487 -12.655 -2.825 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.447 -14.516 -4.070 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.024 -13.766 -3.913 1.00 1.00 H new ATOM 247 N LEU A 17 -20.793 -11.448 -5.172 1.00 1.00 N ATOM 248 CA LEU A 17 -20.579 -10.571 -6.310 1.00 1.00 C ATOM 249 C LEU A 17 -19.103 -10.602 -6.704 1.00 1.00 C ATOM 250 O LEU A 17 -18.360 -11.481 -6.271 1.00 1.00 O ATOM 251 CB LEU A 17 -21.106 -9.166 -6.010 1.00 1.00 C ATOM 252 CG LEU A 17 -20.206 -8.285 -5.138 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.863 -6.929 -4.870 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.826 -9.004 -3.842 1.00 1.00 C ATOM 0 H LEU A 17 -21.005 -10.968 -4.298 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.146 -10.922 -7.172 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.276 -8.653 -6.957 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.075 -9.260 -5.520 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.282 -8.094 -5.683 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.204 -6.322 -4.249 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -21.042 -6.418 -5.816 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.811 -7.080 -4.354 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.187 -8.357 -3.241 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.729 -9.244 -3.281 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.291 -9.923 -4.079 1.00 1.00 H new ATOM 266 N LEU A 18 -18.720 -9.633 -7.523 1.00 1.00 N ATOM 267 CA LEU A 18 -17.344 -9.540 -7.981 1.00 1.00 C ATOM 268 C LEU A 18 -16.719 -8.251 -7.443 1.00 1.00 C ATOM 269 O LEU A 18 -17.431 -7.307 -7.097 1.00 1.00 O ATOM 270 CB LEU A 18 -17.276 -9.667 -9.503 1.00 1.00 C ATOM 271 CG LEU A 18 -17.383 -8.361 -10.292 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.154 -8.149 -11.176 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.683 -8.309 -11.097 1.00 1.00 C ATOM 0 H LEU A 18 -19.339 -8.905 -7.881 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.755 -10.369 -7.589 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.335 -10.150 -9.765 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.077 -10.331 -9.828 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.412 -7.537 -9.580 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.258 -7.213 -11.725 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.261 -8.107 -10.553 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.066 -8.975 -11.881 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.732 -7.370 -11.648 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.710 -9.143 -11.798 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.534 -8.377 -10.419 1.00 1.00 H new ATOM 285 N GLY A 19 -15.396 -8.250 -7.390 1.00 1.00 N ATOM 286 CA GLY A 19 -14.666 -7.092 -6.901 1.00 1.00 C ATOM 287 C GLY A 19 -13.612 -6.641 -7.912 1.00 1.00 C ATOM 288 O GLY A 19 -13.270 -7.383 -8.831 1.00 1.00 O ATOM 0 H GLY A 19 -14.809 -9.033 -7.678 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.361 -6.275 -6.706 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.185 -7.334 -5.953 1.00 1.00 H new ATOM 292 N LYS A 20 -13.126 -5.424 -7.709 1.00 1.00 N ATOM 293 CA LYS A 20 -12.119 -4.864 -8.593 1.00 1.00 C ATOM 294 C LYS A 20 -11.336 -3.782 -7.846 1.00 1.00 C ATOM 295 O LYS A 20 -11.878 -3.113 -6.966 1.00 1.00 O ATOM 296 CB LYS A 20 -12.758 -4.372 -9.893 1.00 1.00 C ATOM 297 CG LYS A 20 -12.961 -2.857 -9.865 1.00 1.00 C ATOM 298 CD LYS A 20 -13.876 -2.447 -8.709 1.00 1.00 C ATOM 299 CE LYS A 20 -15.316 -2.256 -9.189 1.00 1.00 C ATOM 300 NZ LYS A 20 -15.687 -0.824 -9.156 1.00 1.00 N ATOM 0 H LYS A 20 -13.412 -4.811 -6.945 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.403 -5.632 -8.888 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -12.125 -4.642 -10.738 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.717 -4.868 -10.041 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -11.997 -2.359 -9.764 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.393 -2.527 -10.810 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -13.847 -3.209 -7.930 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -13.512 -1.521 -8.263 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -15.422 -2.642 -10.203 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -15.995 -2.828 -8.557 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.487 -0.688 -8.506 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -14.875 -0.263 -8.828 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -15.959 -0.514 -10.111 1.00 1.00 H new ATOM 313 N CYS A 21 -10.072 -3.644 -8.222 1.00 1.00 N ATOM 314 CA CYS A 21 -9.210 -2.655 -7.598 1.00 1.00 C ATOM 315 C CYS A 21 -8.994 -1.512 -8.592 1.00 1.00 C ATOM 316 O CYS A 21 -8.271 -1.668 -9.574 1.00 1.00 O ATOM 317 CB CYS A 21 -7.887 -3.268 -7.137 1.00 1.00 C ATOM 318 SG CYS A 21 -7.348 -2.762 -5.464 1.00 1.00 S ATOM 0 H CYS A 21 -9.625 -4.201 -8.951 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.688 -2.268 -6.698 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -7.978 -4.354 -7.161 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.109 -2.998 -7.851 1.00 1.00 H new ATOM 0 HG CYS A 21 -7.007 -3.814 -4.781 1.00 1.00 H new ATOM 323 N ILE A 22 -9.634 -0.387 -8.301 1.00 1.00 N ATOM 324 CA ILE A 22 -9.521 0.777 -9.156 1.00 1.00 C ATOM 325 C ILE A 22 -8.618 1.813 -8.481 1.00 1.00 C ATOM 326 O ILE A 22 -8.936 2.308 -7.402 1.00 1.00 O ATOM 327 CB ILE A 22 -10.908 1.313 -9.518 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.349 0.809 -10.893 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.946 2.841 -9.428 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.630 -0.016 -10.788 1.00 1.00 C ATOM 0 H ILE A 22 -10.232 -0.260 -7.484 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.051 0.511 -10.103 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.623 0.929 -8.790 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.511 1.656 -11.560 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.557 0.203 -11.334 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.943 3.196 -9.690 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.706 3.152 -8.411 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.217 3.264 -10.119 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.922 -0.362 -11.779 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -12.457 -0.875 -10.140 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.426 0.600 -10.370 1.00 1.00 H new ATOM 342 N GLY A 23 -7.512 2.107 -9.147 1.00 1.00 N ATOM 343 CA GLY A 23 -6.561 3.073 -8.625 1.00 1.00 C ATOM 344 C GLY A 23 -5.832 2.519 -7.398 1.00 1.00 C ATOM 345 O GLY A 23 -4.772 1.909 -7.524 1.00 1.00 O ATOM 0 H GLY A 23 -7.253 1.694 -10.043 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.836 3.329 -9.398 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.081 3.993 -8.358 1.00 1.00 H new ATOM 349 N VAL A 24 -6.431 2.753 -6.239 1.00 1.00 N ATOM 350 CA VAL A 24 -5.853 2.285 -4.991 1.00 1.00 C ATOM 351 C VAL A 24 -6.977 1.910 -4.023 1.00 1.00 C ATOM 352 O VAL A 24 -6.767 1.859 -2.812 1.00 1.00 O ATOM 353 CB VAL A 24 -4.905 3.344 -4.424 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.633 4.262 -3.440 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.686 2.693 -3.768 1.00 1.00 C ATOM 0 H VAL A 24 -7.310 3.260 -6.138 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.255 1.389 -5.159 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.552 3.956 -5.254 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.936 5.005 -3.052 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.453 4.766 -3.951 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -6.029 3.670 -2.615 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.028 3.467 -3.373 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.013 2.045 -2.955 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.147 2.102 -4.508 1.00 1.00 H new ATOM 365 N LYS A 25 -8.146 1.658 -4.594 1.00 1.00 N ATOM 366 CA LYS A 25 -9.304 1.289 -3.796 1.00 1.00 C ATOM 367 C LYS A 25 -10.057 0.155 -4.494 1.00 1.00 C ATOM 368 O LYS A 25 -10.339 0.234 -5.688 1.00 1.00 O ATOM 369 CB LYS A 25 -10.169 2.516 -3.508 1.00 1.00 C ATOM 370 CG LYS A 25 -9.913 3.049 -2.096 1.00 1.00 C ATOM 371 CD LYS A 25 -10.230 4.542 -2.008 1.00 1.00 C ATOM 372 CE LYS A 25 -11.739 4.787 -2.045 1.00 1.00 C ATOM 373 NZ LYS A 25 -12.063 6.123 -1.500 1.00 1.00 N ATOM 0 H LYS A 25 -8.316 1.702 -5.599 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.992 0.913 -2.822 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.955 3.296 -4.239 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.222 2.257 -3.617 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.525 2.501 -1.380 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.872 2.878 -1.822 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -9.814 4.952 -1.087 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -9.753 5.068 -2.835 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -12.100 4.709 -3.070 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.252 4.018 -1.467 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -13.092 6.271 -1.533 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -11.736 6.185 -0.515 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -11.589 6.854 -2.068 1.00 1.00 H new ATOM 386 N CYS A 26 -10.362 -0.872 -3.719 1.00 1.00 N ATOM 387 CA CYS A 26 -11.078 -2.019 -4.247 1.00 1.00 C ATOM 388 C CYS A 26 -12.528 -1.946 -3.766 1.00 1.00 C ATOM 389 O CYS A 26 -12.791 -1.541 -2.634 1.00 1.00 O ATOM 390 CB CYS A 26 -10.410 -3.337 -3.845 1.00 1.00 C ATOM 391 SG CYS A 26 -10.041 -4.467 -5.236 1.00 1.00 S ATOM 0 H CYS A 26 -10.127 -0.935 -2.729 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.056 -1.993 -5.336 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -9.481 -3.112 -3.322 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.057 -3.855 -3.137 1.00 1.00 H new ATOM 0 HG CYS A 26 -10.809 -5.513 -5.161 1.00 1.00 H new ATOM 396 N GLU A 27 -13.433 -2.342 -4.650 1.00 1.00 N ATOM 397 CA GLU A 27 -14.850 -2.327 -4.329 1.00 1.00 C ATOM 398 C GLU A 27 -15.545 -3.546 -4.935 1.00 1.00 C ATOM 399 O GLU A 27 -15.006 -4.189 -5.835 1.00 1.00 O ATOM 400 CB GLU A 27 -15.504 -1.028 -4.807 1.00 1.00 C ATOM 401 CG GLU A 27 -15.144 -0.736 -6.266 1.00 1.00 C ATOM 402 CD GLU A 27 -15.674 0.629 -6.698 1.00 1.00 C ATOM 403 OE1 GLU A 27 -16.895 0.843 -6.717 1.00 1.00 O ATOM 404 OE2 GLU A 27 -14.766 1.486 -7.021 1.00 1.00 O ATOM 0 H GLU A 27 -13.212 -2.675 -5.588 1.00 1.00 H new ATOM 0 HA GLU A 27 -14.959 -2.374 -3.245 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -16.587 -1.103 -4.704 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.180 -0.200 -4.176 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -14.061 -0.766 -6.390 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -15.560 -1.512 -6.909 1.00 1.00 H new ATOM 412 N CYS A 28 -16.733 -3.829 -4.418 1.00 1.00 N ATOM 413 CA CYS A 28 -17.507 -4.959 -4.899 1.00 1.00 C ATOM 414 C CYS A 28 -18.654 -4.427 -5.761 1.00 1.00 C ATOM 415 O CYS A 28 -19.134 -3.317 -5.543 1.00 1.00 O ATOM 416 CB CYS A 28 -18.018 -5.827 -3.743 1.00 1.00 C ATOM 417 SG CYS A 28 -16.801 -6.114 -2.406 1.00 1.00 S ATOM 0 H CYS A 28 -17.177 -3.295 -3.671 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.871 -5.607 -5.503 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.902 -5.355 -3.315 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.333 -6.791 -4.142 1.00 1.00 H new ATOM 422 N VAL A 29 -19.058 -5.245 -6.721 1.00 1.00 N ATOM 423 CA VAL A 29 -20.139 -4.870 -7.617 1.00 1.00 C ATOM 424 C VAL A 29 -20.842 -6.133 -8.119 1.00 1.00 C ATOM 425 O VAL A 29 -20.208 -7.172 -8.296 1.00 1.00 O ATOM 426 CB VAL A 29 -19.598 -3.996 -8.751 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.028 -2.684 -8.209 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.551 -4.751 -9.573 1.00 1.00 C ATOM 0 H VAL A 29 -18.657 -6.166 -6.898 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.883 -4.273 -7.090 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.430 -3.751 -9.411 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.651 -2.082 -9.036 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.812 -2.134 -7.688 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.215 -2.899 -7.516 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -18.183 -4.108 -10.372 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.721 -5.040 -8.928 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -19.002 -5.644 -10.005 1.00 1.00 H new ATOM 438 N LYS A 30 -22.142 -6.002 -8.334 1.00 1.00 N ATOM 439 CA LYS A 30 -22.938 -7.120 -8.809 1.00 1.00 C ATOM 440 C LYS A 30 -22.838 -7.197 -10.335 1.00 1.00 C ATOM 441 O LYS A 30 -22.346 -6.269 -10.976 1.00 1.00 O ATOM 442 CB LYS A 30 -24.374 -7.014 -8.292 1.00 1.00 C ATOM 443 CG LYS A 30 -24.395 -6.676 -6.800 1.00 1.00 C ATOM 444 CD LYS A 30 -24.100 -7.914 -5.952 1.00 1.00 C ATOM 445 CE LYS A 30 -25.351 -8.372 -5.197 1.00 1.00 C ATOM 446 NZ LYS A 30 -25.392 -9.849 -5.109 1.00 1.00 N ATOM 0 H LYS A 30 -22.664 -5.138 -8.188 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.551 -8.059 -8.414 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.910 -6.246 -8.850 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.896 -7.955 -8.463 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.657 -5.902 -6.589 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -25.370 -6.270 -6.529 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -23.741 -8.720 -6.592 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.303 -7.692 -5.242 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -25.356 -7.942 -4.195 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.244 -8.007 -5.705 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.247 -10.143 -4.594 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -25.409 -10.254 -6.067 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -24.549 -10.190 -4.604 1.00 1.00 H new ATOM 459 N HIS A 31 -23.315 -8.311 -10.872 1.00 1.00 N ATOM 460 CA HIS A 31 -23.285 -8.521 -12.311 1.00 1.00 C ATOM 461 C HIS A 31 -24.291 -7.587 -12.985 1.00 1.00 C ATOM 462 O HIS A 31 -25.446 -7.955 -13.190 1.00 1.00 O ATOM 463 CB HIS A 31 -23.525 -9.993 -12.647 1.00 1.00 C ATOM 464 CG HIS A 31 -24.796 -10.560 -12.065 1.00 1.00 C ATOM 465 ND1 HIS A 31 -25.117 -11.905 -12.124 1.00 1.00 N ATOM 466 CD2 HIS A 31 -25.825 -9.949 -11.408 1.00 1.00 C ATOM 467 CE1 HIS A 31 -26.285 -12.084 -11.531 1.00 1.00 C ATOM 468 NE2 HIS A 31 -26.725 -10.871 -11.087 1.00 1.00 N ATOM 0 H HIS A 31 -23.724 -9.077 -10.337 1.00 1.00 H new ATOM 0 HA HIS A 31 -22.297 -8.275 -12.700 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -23.552 -10.107 -13.731 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -22.680 -10.579 -12.286 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -25.895 -8.894 -11.187 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -26.801 -13.026 -11.418 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -27.600 -10.701 -10.591 1.00 1.00 H new TER 476 HIS A 31