USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 129 hydrogens (12 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 NoAdj-H: A 4 CGU HN2 : A 4 CGU N : A 3 ASP C :(H bumps) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 ASP C :(H bumps) USER MOD NoAdj-H: A 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Set 1.1: A 4 CGUOE12 : rot -87:sc= 1.28 USER MOD Set 1.2: A 7 SER OG : rot 180:sc= 0.515 USER MOD Single : A 1 ILE N :NH3+ 161:sc= -0.0294 (180deg=-0.572) USER MOD Single : A 4 CGUOE22 : rot -130:sc= -0.601 USER MOD Single : A 8 ASN : amide:sc= -0.789 K(o=-0.79,f=-7.8!) USER MOD Single : A 14 ASN : amide:sc= 0.536 K(o=0.54,f=-0.0027) USER MOD Single : A 15 ASN : amide:sc= 0.175 X(o=0.17,f=0) USER MOD Single : A 16 HYP OD1 : rot 155:sc= 0.759 USER MOD Single : A 17 HIS : no HE2:sc= 0.527 K(o=0.53,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.457 -3.002 -6.838 1.00 0.00 N ATOM 2 CA ILE A 1 -6.153 -2.932 -5.413 1.00 0.00 C ATOM 3 C ILE A 1 -5.341 -1.665 -5.122 1.00 0.00 C ATOM 4 O ILE A 1 -4.469 -1.623 -4.260 1.00 0.00 O ATOM 5 CB ILE A 1 -5.406 -4.212 -4.949 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.295 -4.266 -3.420 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.029 -4.307 -5.599 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.692 -5.554 -2.899 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.711 -3.978 -7.091 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.254 -2.369 -7.055 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.623 -2.708 -7.386 1.00 0.00 H new ATOM 0 HA ILE A 1 -7.083 -2.879 -4.847 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.991 -5.073 -5.271 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.689 -3.427 -3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.287 -4.139 -2.988 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.527 -5.212 -5.257 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.140 -4.341 -6.683 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -3.435 -3.436 -5.322 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.645 -5.520 -1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.310 -6.397 -3.209 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.686 -5.674 -3.302 1.00 0.00 H new ATOM 20 N ARG A 2 -5.665 -0.628 -5.875 1.00 0.00 N ATOM 21 CA ARG A 2 -5.011 0.667 -5.754 1.00 0.00 C ATOM 22 C ARG A 2 -5.321 1.335 -4.419 1.00 0.00 C ATOM 23 O ARG A 2 -4.448 1.950 -3.802 1.00 0.00 O ATOM 24 CB ARG A 2 -5.441 1.591 -6.901 1.00 0.00 C ATOM 25 CG ARG A 2 -6.866 1.350 -7.382 1.00 0.00 C ATOM 26 CD ARG A 2 -7.479 2.599 -7.995 1.00 0.00 C ATOM 27 NE ARG A 2 -8.070 3.465 -6.977 1.00 0.00 N ATOM 28 CZ ARG A 2 -8.689 4.614 -7.226 1.00 0.00 C ATOM 29 NH1 ARG A 2 -8.751 5.097 -8.464 1.00 0.00 N ATOM 30 NH2 ARG A 2 -9.243 5.278 -6.221 1.00 0.00 N ATOM 0 H ARG A 2 -6.391 -0.659 -6.590 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.936 0.493 -5.806 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.348 2.627 -6.575 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.757 1.457 -7.739 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.869 0.546 -8.118 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.480 1.018 -6.545 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.714 3.150 -8.542 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.243 2.313 -8.718 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.002 3.166 -6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.321 4.584 -9.234 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.229 5.980 -8.644 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.190 4.905 -5.273 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.722 6.162 -6.396 1.00 0.00 H new ATOM 44 N ASP A 3 -6.571 1.231 -3.996 1.00 0.00 N ATOM 45 CA ASP A 3 -7.014 1.840 -2.751 1.00 0.00 C ATOM 46 C ASP A 3 -6.380 1.170 -1.543 1.00 0.00 C ATOM 47 O ASP A 3 -6.315 -0.058 -1.461 1.00 0.00 O ATOM 48 CB ASP A 3 -8.540 1.799 -2.652 1.00 0.00 C ATOM 49 CG ASP A 3 -9.201 2.760 -3.622 1.00 0.00 C ATOM 50 OD1 ASP A 3 -8.474 3.473 -4.350 1.00 0.00 O ATOM 51 OD2 ASP A 3 -10.442 2.805 -3.668 1.00 0.00 O ATOM 0 H ASP A 3 -7.301 0.727 -4.500 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.690 2.881 -2.756 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.889 0.786 -2.852 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.844 2.046 -1.635 1.00 0.00 H new HETATM 56 N CGU A 4 -5.909 2.009 -0.620 1.00 0.00 N HETATM 57 CA CGU A 4 -5.255 1.570 0.610 1.00 0.00 C HETATM 58 C CGU A 4 -4.078 0.644 0.334 1.00 0.00 C HETATM 59 O CGU A 4 -3.915 -0.382 0.981 1.00 0.00 O HETATM 60 CB CGU A 4 -6.242 0.897 1.568 1.00 0.00 C HETATM 61 CG CGU A 4 -6.051 1.307 3.026 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.928 2.335 3.144 1.00 0.00 C HETATM 63 CD2 CGU A 4 -5.984 0.061 3.898 1.00 0.00 C HETATM 64 OE11 CGU A 4 -5.215 3.545 3.021 1.00 0.00 O HETATM 65 OE12 CGU A 4 -3.754 1.935 3.322 1.00 0.00 O HETATM 66 OE21 CGU A 4 -6.461 0.114 5.052 1.00 0.00 O HETATM 67 OE22 CGU A 4 -5.468 -0.977 3.423 1.00 0.00 O HETATM 0 HE22 CGU A 4 -6.069 -1.737 3.568 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -3.590 1.819 4.281 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.908 1.849 3.426 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.259 1.141 1.260 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -6.135 -0.185 1.486 1.00 0.00 H new HETATM 0 HA CGU A 4 -4.870 2.470 1.089 1.00 0.00 H new ATOM 73 N CYS A 5 -3.240 1.021 -0.612 1.00 0.00 N ATOM 74 CA CYS A 5 -2.067 0.221 -0.935 1.00 0.00 C ATOM 75 C CYS A 5 -0.971 0.468 0.102 1.00 0.00 C ATOM 76 O CYS A 5 0.147 -0.037 -0.009 1.00 0.00 O ATOM 77 CB CYS A 5 -1.562 0.573 -2.332 1.00 0.00 C ATOM 78 SG CYS A 5 -0.312 -0.581 -2.992 1.00 0.00 S ATOM 0 H CYS A 5 -3.345 1.869 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.338 -0.835 -0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.410 0.601 -3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.137 1.577 -2.310 1.00 0.00 H new ATOM 83 N CYS A 6 -1.305 1.257 1.112 1.00 0.00 N ATOM 84 CA CYS A 6 -0.370 1.586 2.174 1.00 0.00 C ATOM 85 C CYS A 6 -0.424 0.536 3.278 1.00 0.00 C ATOM 86 O CYS A 6 0.597 -0.063 3.626 1.00 0.00 O ATOM 87 CB CYS A 6 -0.690 2.973 2.739 1.00 0.00 C ATOM 88 SG CYS A 6 0.720 3.796 3.551 1.00 0.00 S ATOM 0 H CYS A 6 -2.225 1.684 1.217 1.00 0.00 H new ATOM 0 HA CYS A 6 0.639 1.597 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.049 3.608 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.505 2.881 3.457 1.00 0.00 H new ATOM 93 N SER A 7 -1.613 0.318 3.822 1.00 0.00 N ATOM 94 CA SER A 7 -1.801 -0.653 4.885 1.00 0.00 C ATOM 95 C SER A 7 -1.935 -2.064 4.319 1.00 0.00 C ATOM 96 O SER A 7 -1.461 -3.031 4.921 1.00 0.00 O ATOM 97 CB SER A 7 -3.041 -0.291 5.704 1.00 0.00 C ATOM 98 OG SER A 7 -3.038 1.087 6.041 1.00 0.00 O ATOM 0 H SER A 7 -2.465 0.804 3.541 1.00 0.00 H new ATOM 0 HA SER A 7 -0.924 -0.631 5.532 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.940 -0.529 5.135 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.070 -0.892 6.613 1.00 0.00 H new ATOM 0 HG SER A 7 -3.840 1.298 6.563 1.00 0.00 H new ATOM 104 N ASN A 8 -2.597 -2.172 3.168 1.00 0.00 N ATOM 105 CA ASN A 8 -2.826 -3.458 2.512 1.00 0.00 C ATOM 106 C ASN A 8 -1.521 -4.210 2.278 1.00 0.00 C ATOM 107 O ASN A 8 -0.673 -3.778 1.494 1.00 0.00 O ATOM 108 CB ASN A 8 -3.526 -3.249 1.172 1.00 0.00 C ATOM 109 CG ASN A 8 -4.194 -4.505 0.656 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.535 -5.502 0.356 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.512 -4.463 0.547 1.00 0.00 N ATOM 0 H ASN A 8 -2.988 -1.375 2.666 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.456 -4.053 3.174 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.273 -2.463 1.277 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.799 -2.902 0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.022 -5.277 0.203 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.018 -3.617 0.807 1.00 0.00 H new ATOM 118 N PRO A 9 -1.349 -5.357 2.950 1.00 0.00 N ATOM 119 CA PRO A 9 -0.147 -6.179 2.816 1.00 0.00 C ATOM 120 C PRO A 9 0.000 -6.745 1.409 1.00 0.00 C ATOM 121 O PRO A 9 1.097 -6.778 0.855 1.00 0.00 O ATOM 122 CB PRO A 9 -0.357 -7.313 3.829 1.00 0.00 C ATOM 123 CG PRO A 9 -1.449 -6.844 4.730 1.00 0.00 C ATOM 124 CD PRO A 9 -2.311 -5.942 3.895 1.00 0.00 C ATOM 0 HA PRO A 9 0.760 -5.602 2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.633 -8.241 3.328 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.556 -7.513 4.390 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.024 -7.685 5.118 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.044 -6.311 5.590 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.097 -6.495 3.381 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.801 -5.178 4.499 1.00 0.00 H new ATOM 132 N ALA A 10 -1.116 -7.184 0.836 1.00 0.00 N ATOM 133 CA ALA A 10 -1.119 -7.752 -0.504 1.00 0.00 C ATOM 134 C ALA A 10 -0.628 -6.743 -1.534 1.00 0.00 C ATOM 135 O ALA A 10 0.209 -7.066 -2.378 1.00 0.00 O ATOM 136 CB ALA A 10 -2.509 -8.253 -0.868 1.00 0.00 C ATOM 0 H ALA A 10 -2.033 -7.156 1.282 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.431 -8.597 -0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.492 -8.674 -1.873 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.817 -9.021 -0.158 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.215 -7.423 -0.834 1.00 0.00 H new ATOM 142 N CYS A 11 -1.137 -5.520 -1.467 1.00 0.00 N ATOM 143 CA CYS A 11 -0.722 -4.488 -2.408 1.00 0.00 C ATOM 144 C CYS A 11 0.723 -4.090 -2.149 1.00 0.00 C ATOM 145 O CYS A 11 1.508 -3.967 -3.080 1.00 0.00 O ATOM 146 CB CYS A 11 -1.627 -3.255 -2.334 1.00 0.00 C ATOM 147 SG CYS A 11 -1.418 -2.112 -3.742 1.00 0.00 S ATOM 0 H CYS A 11 -1.829 -5.220 -0.780 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.808 -4.904 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.667 -3.579 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.422 -2.719 -1.407 1.00 0.00 H new ATOM 152 N ARG A 12 1.060 -3.898 -0.877 1.00 0.00 N ATOM 153 CA ARG A 12 2.417 -3.512 -0.477 1.00 0.00 C ATOM 154 C ARG A 12 3.470 -4.503 -0.981 1.00 0.00 C ATOM 155 O ARG A 12 4.561 -4.101 -1.377 1.00 0.00 O ATOM 156 CB ARG A 12 2.502 -3.402 1.046 1.00 0.00 C ATOM 157 CG ARG A 12 3.849 -2.912 1.547 1.00 0.00 C ATOM 158 CD ARG A 12 3.954 -3.022 3.060 1.00 0.00 C ATOM 159 NE ARG A 12 5.263 -2.593 3.563 1.00 0.00 N ATOM 160 CZ ARG A 12 6.419 -3.215 3.298 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.439 -4.308 2.539 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.557 -2.742 3.801 1.00 0.00 N ATOM 0 H ARG A 12 0.410 -4.003 -0.098 1.00 0.00 H new ATOM 0 HA ARG A 12 2.627 -2.544 -0.932 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.725 -2.723 1.397 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.294 -4.378 1.484 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.645 -3.494 1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.995 -1.875 1.245 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.174 -2.415 3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.773 -4.054 3.360 1.00 0.00 H new ATOM 0 HE ARG A 12 5.295 -1.763 4.156 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.570 -4.678 2.154 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.324 -4.776 2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.548 -1.907 4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.439 -3.214 3.600 1.00 0.00 H new ATOM 176 N VAL A 13 3.154 -5.794 -0.949 1.00 0.00 N ATOM 177 CA VAL A 13 4.098 -6.814 -1.401 1.00 0.00 C ATOM 178 C VAL A 13 4.284 -6.762 -2.916 1.00 0.00 C ATOM 179 O VAL A 13 5.411 -6.747 -3.411 1.00 0.00 O ATOM 180 CB VAL A 13 3.654 -8.236 -0.980 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.535 -9.299 -1.622 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.686 -8.374 0.535 1.00 0.00 C ATOM 0 H VAL A 13 2.260 -6.158 -0.618 1.00 0.00 H new ATOM 0 HA VAL A 13 5.051 -6.595 -0.919 1.00 0.00 H new ATOM 0 HB VAL A 13 2.632 -8.386 -1.328 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.200 -10.288 -1.308 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.468 -9.220 -2.707 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.569 -9.151 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.371 -9.379 0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.700 -8.197 0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.010 -7.644 0.981 1.00 0.00 H new ATOM 192 N ASN A 14 3.174 -6.728 -3.641 1.00 0.00 N ATOM 193 CA ASN A 14 3.205 -6.675 -5.101 1.00 0.00 C ATOM 194 C ASN A 14 3.770 -5.353 -5.589 1.00 0.00 C ATOM 195 O ASN A 14 4.620 -5.318 -6.478 1.00 0.00 O ATOM 196 CB ASN A 14 1.803 -6.865 -5.666 1.00 0.00 C ATOM 197 CG ASN A 14 1.320 -8.301 -5.573 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.846 -9.188 -6.237 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.324 -8.542 -4.735 1.00 0.00 N ATOM 0 H ASN A 14 2.235 -6.736 -3.242 1.00 0.00 H new ATOM 0 HA ASN A 14 3.851 -7.481 -5.449 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.109 -6.218 -5.129 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.791 -6.549 -6.709 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.031 -9.492 -4.625 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.088 -7.778 -4.200 1.00 0.00 H new ATOM 206 N ASN A 15 3.304 -4.268 -4.991 1.00 0.00 N ATOM 207 CA ASN A 15 3.768 -2.934 -5.349 1.00 0.00 C ATOM 208 C ASN A 15 4.435 -2.268 -4.144 1.00 0.00 C ATOM 209 O ASN A 15 3.756 -1.769 -3.245 1.00 0.00 O ATOM 210 CB ASN A 15 2.600 -2.066 -5.832 1.00 0.00 C ATOM 211 CG ASN A 15 1.778 -2.719 -6.925 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.281 -3.026 -8.004 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.497 -2.928 -6.653 1.00 0.00 N ATOM 0 H ASN A 15 2.601 -4.284 -4.252 1.00 0.00 H new ATOM 0 HA ASN A 15 4.493 -3.031 -6.157 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.951 -1.839 -4.986 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.990 -1.116 -6.199 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.109 -3.358 -7.352 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.118 -2.659 -5.745 1.00 0.00 H new HETATM 220 N HYP A 16 5.778 -2.257 -4.098 1.00 0.00 N HETATM 221 CA HYP A 16 6.506 -1.657 -2.988 1.00 0.00 C HETATM 222 C HYP A 16 6.812 -0.178 -3.192 1.00 0.00 C HETATM 223 O HYP A 16 7.004 0.285 -4.316 1.00 0.00 O HETATM 224 CB HYP A 16 7.804 -2.461 -2.947 1.00 0.00 C HETATM 225 CG HYP A 16 7.460 -3.792 -3.537 1.00 0.00 C HETATM 226 CD HYP A 16 6.150 -3.670 -4.263 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.320 -4.776 -2.533 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.396 -4.333 -3.839 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.251 -3.935 -5.315 1.00 0.00 H new HETATM 0 HG HYP A 16 8.263 -4.089 -4.211 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.732 -5.491 -2.855 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.591 -1.968 -3.519 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.170 -2.566 -1.926 1.00 0.00 H new HETATM 0 HA HYP A 16 5.923 -1.691 -2.068 1.00 0.00 H new ATOM 235 N HIS A 17 6.882 0.542 -2.075 1.00 0.00 N ATOM 236 CA HIS A 17 7.189 1.968 -2.055 1.00 0.00 C ATOM 237 C HIS A 17 6.171 2.773 -2.850 1.00 0.00 C ATOM 238 O HIS A 17 6.488 3.786 -3.470 1.00 0.00 O ATOM 239 CB HIS A 17 8.621 2.202 -2.557 1.00 0.00 C ATOM 240 CG HIS A 17 9.219 3.535 -2.192 1.00 0.00 C ATOM 241 ND1 HIS A 17 8.725 4.743 -2.640 1.00 0.00 N ATOM 242 CD2 HIS A 17 10.285 3.839 -1.413 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.458 5.727 -2.157 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.412 5.206 -1.408 1.00 0.00 N ATOM 0 H HIS A 17 6.725 0.146 -1.148 1.00 0.00 H new ATOM 0 HA HIS A 17 7.125 2.321 -1.026 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.261 1.414 -2.161 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.629 2.103 -3.642 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.917 4.857 -3.251 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.918 3.136 -0.892 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.304 6.780 -2.343 1.00 0.00 H new ATOM 252 N VAL A 18 4.933 2.338 -2.783 1.00 0.00 N ATOM 253 CA VAL A 18 3.859 3.040 -3.444 1.00 0.00 C ATOM 254 C VAL A 18 3.379 4.161 -2.532 1.00 0.00 C ATOM 255 O VAL A 18 3.156 5.292 -2.962 1.00 0.00 O ATOM 256 CB VAL A 18 2.695 2.093 -3.780 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.450 2.884 -4.115 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.075 1.181 -4.934 1.00 0.00 C ATOM 0 H VAL A 18 4.646 1.500 -2.277 1.00 0.00 H new ATOM 0 HA VAL A 18 4.227 3.451 -4.384 1.00 0.00 H new ATOM 0 HB VAL A 18 2.484 1.476 -2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.636 2.199 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.170 3.501 -3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.646 3.524 -4.976 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.242 0.516 -5.162 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.309 1.783 -5.812 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.947 0.589 -4.658 1.00 0.00 H new ATOM 268 N CYS A 19 3.246 3.827 -1.260 1.00 0.00 N ATOM 269 CA CYS A 19 2.814 4.781 -0.250 1.00 0.00 C ATOM 270 C CYS A 19 4.018 5.497 0.354 1.00 0.00 C ATOM 271 O CYS A 19 5.158 5.039 0.205 1.00 0.00 O ATOM 272 CB CYS A 19 2.028 4.052 0.836 1.00 0.00 C ATOM 273 SG CYS A 19 1.367 5.121 2.153 1.00 0.00 S ATOM 0 H CYS A 19 3.433 2.892 -0.898 1.00 0.00 H new ATOM 0 HA CYS A 19 2.171 5.528 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.199 3.521 0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.674 3.300 1.289 1.00 0.00 H new TER 278 CYS A 19