USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=5 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 CGUOE22 : rot -110:sc= 1.02 USER MOD Set 1.2: A 7 SER OG : rot 121:sc= 1.12 USER MOD Single : A 1 ILE N :NH3+ 180:sc= -0.318 (180deg=-0.318) USER MOD Single : A 4 CGUOE12 : rot 168:sc= 0.893 USER MOD Single : A 8 ASN : amide:sc= 0.603 K(o=0.6,f=-11!) USER MOD Single : A 14 ASN : amide:sc=-0.000112 X(o=-0.00011,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 145:sc= 1.06 USER MOD Single : A 17 HIS : no HE2:sc= 0.617 K(o=0.62,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -14.383 0.035 4.658 1.00 0.00 N ATOM 2 CA ILE A 1 -12.977 0.012 5.030 1.00 0.00 C ATOM 3 C ILE A 1 -12.134 0.753 4.000 1.00 0.00 C ATOM 4 O ILE A 1 -12.480 0.801 2.819 1.00 0.00 O ATOM 5 CB ILE A 1 -12.443 -1.430 5.184 1.00 0.00 C ATOM 6 CG1 ILE A 1 -12.686 -2.242 3.905 1.00 0.00 C ATOM 7 CG2 ILE A 1 -13.095 -2.106 6.382 1.00 0.00 C ATOM 8 CD1 ILE A 1 -12.077 -3.629 3.938 1.00 0.00 C ATOM 0 H1 ILE A 1 -14.940 -0.475 5.373 1.00 0.00 H new ATOM 0 H2 ILE A 1 -14.711 1.020 4.602 1.00 0.00 H new ATOM 0 H3 ILE A 1 -14.505 -0.423 3.732 1.00 0.00 H new ATOM 0 HA ILE A 1 -12.898 0.512 5.995 1.00 0.00 H new ATOM 0 HB ILE A 1 -11.367 -1.384 5.353 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -13.760 -2.330 3.740 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -12.277 -1.696 3.055 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -12.711 -3.121 6.480 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -12.867 -1.542 7.287 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -14.175 -2.139 6.238 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -12.290 -4.142 3.000 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -10.998 -3.550 4.071 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -12.504 -4.194 4.766 1.00 0.00 H new ATOM 20 N ARG A 2 -11.037 1.340 4.455 1.00 0.00 N ATOM 21 CA ARG A 2 -10.152 2.076 3.578 1.00 0.00 C ATOM 22 C ARG A 2 -9.315 1.099 2.756 1.00 0.00 C ATOM 23 O ARG A 2 -9.480 1.002 1.542 1.00 0.00 O ATOM 24 CB ARG A 2 -9.255 3.009 4.398 1.00 0.00 C ATOM 25 CG ARG A 2 -8.498 4.038 3.571 1.00 0.00 C ATOM 26 CD ARG A 2 -9.435 5.043 2.906 1.00 0.00 C ATOM 27 NE ARG A 2 -10.204 4.455 1.803 1.00 0.00 N ATOM 28 CZ ARG A 2 -9.677 4.090 0.632 1.00 0.00 C ATOM 29 NH1 ARG A 2 -8.401 4.342 0.360 1.00 0.00 N ATOM 30 NH2 ARG A 2 -10.437 3.490 -0.279 1.00 0.00 N ATOM 0 H ARG A 2 -10.742 1.318 5.431 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.743 2.687 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -9.869 3.531 5.132 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.536 2.407 4.954 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.793 4.569 4.211 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.913 3.528 2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.123 5.441 3.652 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.852 5.884 2.530 1.00 0.00 H new ATOM 0 HE ARG A 2 -11.205 4.316 1.940 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.817 4.817 1.048 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.005 4.060 -0.537 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.421 3.309 -0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.036 3.211 -1.174 1.00 0.00 H new ATOM 44 N ASP A 3 -8.451 0.368 3.459 1.00 0.00 N ATOM 45 CA ASP A 3 -7.574 -0.655 2.873 1.00 0.00 C ATOM 46 C ASP A 3 -6.947 -0.225 1.544 1.00 0.00 C ATOM 47 O ASP A 3 -7.182 -0.831 0.498 1.00 0.00 O ATOM 48 CB ASP A 3 -8.329 -1.977 2.707 1.00 0.00 C ATOM 49 CG ASP A 3 -7.400 -3.135 2.384 1.00 0.00 C ATOM 50 OD1 ASP A 3 -6.454 -3.377 3.164 1.00 0.00 O ATOM 51 OD2 ASP A 3 -7.616 -3.811 1.358 1.00 0.00 O ATOM 0 H ASP A 3 -8.336 0.468 4.467 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.750 -0.793 3.573 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -8.876 -2.198 3.623 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.067 -1.874 1.912 1.00 0.00 H new HETATM 56 N CGU A 4 -6.129 0.817 1.586 1.00 0.00 N HETATM 57 CA CGU A 4 -5.454 1.289 0.384 1.00 0.00 C HETATM 58 C CGU A 4 -4.195 0.465 0.154 1.00 0.00 C HETATM 59 O CGU A 4 -3.971 -0.533 0.828 1.00 0.00 O HETATM 60 CB CGU A 4 -5.079 2.773 0.474 1.00 0.00 C HETATM 61 CG CGU A 4 -5.478 3.458 1.767 1.00 0.00 C HETATM 62 CD1 CGU A 4 -5.471 4.959 1.543 1.00 0.00 C HETATM 63 CD2 CGU A 4 -4.667 2.896 2.923 1.00 0.00 C HETATM 64 OE11 CGU A 4 -4.443 5.484 1.069 1.00 0.00 O HETATM 65 OE12 CGU A 4 -6.514 5.602 1.795 1.00 0.00 O HETATM 66 OE21 CGU A 4 -3.508 2.491 2.695 1.00 0.00 O HETATM 67 OE22 CGU A 4 -5.210 2.802 4.042 1.00 0.00 O HETATM 0 HE22 CGU A 4 -4.813 3.457 4.654 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -6.315 6.561 1.796 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.502 3.244 2.073 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -4.000 2.868 0.348 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -5.545 3.301 -0.358 1.00 0.00 H new HETATM 0 HA CGU A 4 -6.146 1.172 -0.450 1.00 0.00 H new ATOM 73 N CYS A 5 -3.365 0.888 -0.785 1.00 0.00 N ATOM 74 CA CYS A 5 -2.136 0.167 -1.077 1.00 0.00 C ATOM 75 C CYS A 5 -1.093 0.371 0.023 1.00 0.00 C ATOM 76 O CYS A 5 -0.091 -0.341 0.079 1.00 0.00 O ATOM 77 CB CYS A 5 -1.575 0.598 -2.431 1.00 0.00 C ATOM 78 SG CYS A 5 -0.417 -0.602 -3.166 1.00 0.00 S ATOM 0 H CYS A 5 -3.517 1.720 -1.355 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.374 -0.896 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.403 0.759 -3.122 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.066 1.555 -2.315 1.00 0.00 H new ATOM 83 N CYS A 6 -1.331 1.337 0.902 1.00 0.00 N ATOM 84 CA CYS A 6 -0.408 1.606 1.992 1.00 0.00 C ATOM 85 C CYS A 6 -0.633 0.605 3.119 1.00 0.00 C ATOM 86 O CYS A 6 0.303 -0.054 3.579 1.00 0.00 O ATOM 87 CB CYS A 6 -0.584 3.039 2.506 1.00 0.00 C ATOM 88 SG CYS A 6 0.839 3.677 3.451 1.00 0.00 S ATOM 0 H CYS A 6 -2.151 1.943 0.880 1.00 0.00 H new ATOM 0 HA CYS A 6 0.612 1.500 1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.766 3.697 1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.472 3.080 3.137 1.00 0.00 H new ATOM 93 N SER A 7 -1.877 0.497 3.555 1.00 0.00 N ATOM 94 CA SER A 7 -2.246 -0.414 4.626 1.00 0.00 C ATOM 95 C SER A 7 -2.271 -1.868 4.152 1.00 0.00 C ATOM 96 O SER A 7 -1.786 -2.759 4.853 1.00 0.00 O ATOM 97 CB SER A 7 -3.611 -0.022 5.195 1.00 0.00 C ATOM 98 OG SER A 7 -3.595 1.313 5.675 1.00 0.00 O ATOM 0 H SER A 7 -2.657 1.036 3.178 1.00 0.00 H new ATOM 0 HA SER A 7 -1.489 -0.336 5.406 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.374 -0.126 4.424 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.881 -0.701 6.004 1.00 0.00 H new ATOM 0 HG SER A 7 -4.271 1.840 5.200 1.00 0.00 H new ATOM 104 N ASN A 8 -2.853 -2.101 2.975 1.00 0.00 N ATOM 105 CA ASN A 8 -2.968 -3.452 2.417 1.00 0.00 C ATOM 106 C ASN A 8 -1.608 -4.117 2.259 1.00 0.00 C ATOM 107 O ASN A 8 -0.746 -3.630 1.525 1.00 0.00 O ATOM 108 CB ASN A 8 -3.665 -3.412 1.057 1.00 0.00 C ATOM 109 CG ASN A 8 -4.087 -4.784 0.568 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.254 -5.597 0.177 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.380 -5.059 0.596 1.00 0.00 N ATOM 0 H ASN A 8 -3.254 -1.370 2.387 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.560 -4.038 3.120 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.543 -2.770 1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.995 -2.961 0.325 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.714 -5.972 0.286 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.043 -4.359 0.927 1.00 0.00 H new ATOM 118 N PRO A 9 -1.405 -5.253 2.941 1.00 0.00 N ATOM 119 CA PRO A 9 -0.152 -6.002 2.876 1.00 0.00 C ATOM 120 C PRO A 9 0.095 -6.578 1.487 1.00 0.00 C ATOM 121 O PRO A 9 1.211 -6.534 0.980 1.00 0.00 O ATOM 122 CB PRO A 9 -0.342 -7.134 3.898 1.00 0.00 C ATOM 123 CG PRO A 9 -1.517 -6.728 4.725 1.00 0.00 C ATOM 124 CD PRO A 9 -2.384 -5.899 3.827 1.00 0.00 C ATOM 0 HA PRO A 9 0.709 -5.369 3.089 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.522 -8.087 3.400 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.548 -7.260 4.515 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.057 -7.601 5.092 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.201 -6.158 5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.093 -6.512 3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.967 -5.168 4.388 1.00 0.00 H new ATOM 132 N ALA A 10 -0.958 -7.112 0.875 1.00 0.00 N ATOM 133 CA ALA A 10 -0.858 -7.699 -0.456 1.00 0.00 C ATOM 134 C ALA A 10 -0.430 -6.663 -1.490 1.00 0.00 C ATOM 135 O ALA A 10 0.475 -6.912 -2.282 1.00 0.00 O ATOM 136 CB ALA A 10 -2.179 -8.339 -0.859 1.00 0.00 C ATOM 0 H ALA A 10 -1.893 -7.150 1.282 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.091 -8.473 -0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.085 -8.772 -1.855 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.436 -9.122 -0.146 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.963 -7.582 -0.865 1.00 0.00 H new ATOM 142 N CYS A 11 -1.069 -5.497 -1.474 1.00 0.00 N ATOM 143 CA CYS A 11 -0.720 -4.439 -2.416 1.00 0.00 C ATOM 144 C CYS A 11 0.708 -3.989 -2.159 1.00 0.00 C ATOM 145 O CYS A 11 1.488 -3.820 -3.090 1.00 0.00 O ATOM 146 CB CYS A 11 -1.678 -3.250 -2.308 1.00 0.00 C ATOM 147 SG CYS A 11 -1.623 -2.130 -3.751 1.00 0.00 S ATOM 0 H CYS A 11 -1.822 -5.262 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.806 -4.836 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.695 -3.624 -2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.439 -2.682 -1.409 1.00 0.00 H new ATOM 152 N ARG A 12 1.038 -3.824 -0.882 1.00 0.00 N ATOM 153 CA ARG A 12 2.381 -3.417 -0.463 1.00 0.00 C ATOM 154 C ARG A 12 3.443 -4.389 -0.988 1.00 0.00 C ATOM 155 O ARG A 12 4.527 -3.973 -1.389 1.00 0.00 O ATOM 156 CB ARG A 12 2.433 -3.354 1.065 1.00 0.00 C ATOM 157 CG ARG A 12 3.720 -2.773 1.627 1.00 0.00 C ATOM 158 CD ARG A 12 3.750 -2.886 3.143 1.00 0.00 C ATOM 159 NE ARG A 12 2.621 -2.195 3.773 1.00 0.00 N ATOM 160 CZ ARG A 12 2.335 -2.260 5.075 1.00 0.00 C ATOM 161 NH1 ARG A 12 3.082 -3.000 5.890 1.00 0.00 N ATOM 162 NH2 ARG A 12 1.300 -1.585 5.558 1.00 0.00 N ATOM 0 H ARG A 12 0.388 -3.967 -0.109 1.00 0.00 H new ATOM 0 HA ARG A 12 2.596 -2.433 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.594 -2.756 1.420 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.299 -4.360 1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.576 -3.297 1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.810 -1.727 1.334 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.734 -3.938 3.427 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.684 -2.468 3.518 1.00 0.00 H new ATOM 0 HE ARG A 12 2.016 -1.629 3.179 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.877 -3.521 5.521 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.859 -3.046 6.884 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.725 -1.018 4.935 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.079 -1.633 6.553 1.00 0.00 H new ATOM 176 N VAL A 13 3.128 -5.683 -0.980 1.00 0.00 N ATOM 177 CA VAL A 13 4.062 -6.700 -1.460 1.00 0.00 C ATOM 178 C VAL A 13 4.190 -6.658 -2.983 1.00 0.00 C ATOM 179 O VAL A 13 5.297 -6.677 -3.522 1.00 0.00 O ATOM 180 CB VAL A 13 3.640 -8.122 -1.018 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.532 -9.180 -1.653 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.682 -8.245 0.498 1.00 0.00 C ATOM 0 H VAL A 13 2.237 -6.051 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 13 5.030 -6.471 -1.013 1.00 0.00 H new ATOM 0 HB VAL A 13 2.617 -8.287 -1.357 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.213 -10.169 -1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.457 -9.116 -2.738 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.566 -9.013 -1.351 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.382 -9.251 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.695 -8.051 0.851 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.999 -7.520 0.941 1.00 0.00 H new ATOM 192 N ASN A 14 3.054 -6.600 -3.670 1.00 0.00 N ATOM 193 CA ASN A 14 3.037 -6.555 -5.131 1.00 0.00 C ATOM 194 C ASN A 14 3.657 -5.266 -5.640 1.00 0.00 C ATOM 195 O ASN A 14 4.485 -5.278 -6.550 1.00 0.00 O ATOM 196 CB ASN A 14 1.610 -6.666 -5.653 1.00 0.00 C ATOM 197 CG ASN A 14 1.045 -8.069 -5.529 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.555 -9.011 -6.131 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.011 -8.220 -4.746 1.00 0.00 N ATOM 0 H ASN A 14 2.130 -6.583 -3.239 1.00 0.00 H new ATOM 0 HA ASN A 14 3.622 -7.399 -5.495 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.972 -5.973 -5.104 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.586 -6.361 -6.699 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.429 -9.143 -4.626 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.407 -7.414 -4.262 1.00 0.00 H new ATOM 206 N ASN A 15 3.262 -4.158 -5.032 1.00 0.00 N ATOM 207 CA ASN A 15 3.787 -2.851 -5.401 1.00 0.00 C ATOM 208 C ASN A 15 4.472 -2.211 -4.194 1.00 0.00 C ATOM 209 O ASN A 15 3.816 -1.626 -3.331 1.00 0.00 O ATOM 210 CB ASN A 15 2.663 -1.939 -5.905 1.00 0.00 C ATOM 211 CG ASN A 15 1.868 -2.543 -7.046 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.399 -2.820 -8.119 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.576 -2.745 -6.820 1.00 0.00 N ATOM 0 H ASN A 15 2.576 -4.138 -4.277 1.00 0.00 H new ATOM 0 HA ASN A 15 4.513 -2.982 -6.204 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.988 -1.715 -5.079 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.092 -0.992 -6.231 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.013 -3.144 -7.551 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.172 -2.502 -5.915 1.00 0.00 H new HETATM 220 N HYP A 16 5.806 -2.331 -4.104 1.00 0.00 N HETATM 221 CA HYP A 16 6.561 -1.781 -2.987 1.00 0.00 C HETATM 222 C HYP A 16 6.919 -0.308 -3.159 1.00 0.00 C HETATM 223 O HYP A 16 7.111 0.174 -4.274 1.00 0.00 O HETATM 224 CB HYP A 16 7.836 -2.627 -2.968 1.00 0.00 C HETATM 225 CG HYP A 16 7.481 -3.905 -3.662 1.00 0.00 C HETATM 226 CD HYP A 16 6.151 -3.737 -4.340 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.376 -4.972 -2.742 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.401 -4.408 -3.920 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.215 -3.959 -5.405 1.00 0.00 H new HETATM 0 HG HYP A 16 8.266 -4.133 -4.383 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.668 -5.585 -3.031 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.653 -2.117 -3.479 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.167 -2.814 -1.947 1.00 0.00 H new HETATM 0 HA HYP A 16 5.978 -1.818 -2.067 1.00 0.00 H new ATOM 235 N HIS A 17 7.032 0.381 -2.025 1.00 0.00 N ATOM 236 CA HIS A 17 7.396 1.795 -1.973 1.00 0.00 C ATOM 237 C HIS A 17 6.429 2.656 -2.775 1.00 0.00 C ATOM 238 O HIS A 17 6.799 3.675 -3.353 1.00 0.00 O ATOM 239 CB HIS A 17 8.846 1.977 -2.444 1.00 0.00 C ATOM 240 CG HIS A 17 9.495 3.271 -2.027 1.00 0.00 C ATOM 241 ND1 HIS A 17 9.057 4.513 -2.437 1.00 0.00 N ATOM 242 CD2 HIS A 17 10.564 3.501 -1.227 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.825 5.449 -1.911 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.746 4.861 -1.173 1.00 0.00 N ATOM 0 H HIS A 17 6.871 -0.032 -1.106 1.00 0.00 H new ATOM 0 HA HIS A 17 7.324 2.133 -0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.443 1.149 -2.061 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.870 1.911 -3.532 1.00 0.00 H new ATOM 0 HD1 HIS A 17 8.261 4.682 -3.052 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.161 2.754 -0.725 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.717 6.513 -2.060 1.00 0.00 H new ATOM 252 N VAL A 18 5.177 2.259 -2.764 1.00 0.00 N ATOM 253 CA VAL A 18 4.146 3.011 -3.440 1.00 0.00 C ATOM 254 C VAL A 18 3.664 4.124 -2.516 1.00 0.00 C ATOM 255 O VAL A 18 3.413 5.252 -2.937 1.00 0.00 O ATOM 256 CB VAL A 18 2.974 2.101 -3.849 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.717 2.914 -4.076 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.331 1.317 -5.098 1.00 0.00 C ATOM 0 H VAL A 18 4.848 1.417 -2.292 1.00 0.00 H new ATOM 0 HA VAL A 18 4.557 3.442 -4.353 1.00 0.00 H new ATOM 0 HB VAL A 18 2.783 1.399 -3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.902 2.250 -4.364 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.451 3.438 -3.158 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.892 3.640 -4.870 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.494 0.677 -5.377 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.547 2.009 -5.912 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.209 0.701 -4.903 1.00 0.00 H new ATOM 268 N CYS A 19 3.563 3.785 -1.241 1.00 0.00 N ATOM 269 CA CYS A 19 3.133 4.727 -0.221 1.00 0.00 C ATOM 270 C CYS A 19 4.334 5.476 0.349 1.00 0.00 C ATOM 271 O CYS A 19 5.475 5.019 0.219 1.00 0.00 O ATOM 272 CB CYS A 19 2.403 3.973 0.887 1.00 0.00 C ATOM 273 SG CYS A 19 1.682 5.025 2.186 1.00 0.00 S ATOM 0 H CYS A 19 3.776 2.853 -0.885 1.00 0.00 H new ATOM 0 HA CYS A 19 2.456 5.456 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.607 3.379 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.100 3.275 1.351 1.00 0.00 H new TER 278 CYS A 19