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 165:sc= 0.978 USER MOD Set 1.2: A 7 SER OG : rot 136:sc= 1.04 USER MOD Single : A 1 ILE N :NH3+ 137:sc= -0.34 (180deg=-0.511) USER MOD Single : A 4 CGUOE12 : rot 168:sc= -0.668 USER MOD Single : A 8 ASN : amide:sc= -0.0421 K(o=-0.042,f=-6.6!) USER MOD Single : A 14 ASN : amide:sc= -0.0565 X(o=-0.056,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 156:sc= 1.04 USER MOD Single : A 17 HIS : no HD1:sc= -0.582 X(o=-0.58,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.205 -6.883 -2.597 1.00 0.00 N ATOM 2 CA ILE A 1 -7.323 -5.435 -2.654 1.00 0.00 C ATOM 3 C ILE A 1 -8.782 -5.015 -2.798 1.00 0.00 C ATOM 4 O ILE A 1 -9.580 -5.712 -3.424 1.00 0.00 O ATOM 5 CB ILE A 1 -6.495 -4.837 -3.812 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.868 -5.495 -5.146 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.008 -5.000 -3.529 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.125 -4.924 -6.334 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.406 -7.190 -3.187 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.043 -7.180 -1.613 1.00 0.00 H new ATOM 0 H3 ILE A 1 -8.082 -7.317 -2.950 1.00 0.00 H new ATOM 0 HA ILE A 1 -6.928 -5.047 -1.715 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.722 -3.774 -3.888 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.667 -6.564 -5.082 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.940 -5.382 -5.310 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.432 -4.575 -4.351 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.755 -4.483 -2.604 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.771 -6.059 -3.429 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.440 -5.438 -7.242 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.346 -3.860 -6.424 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.053 -5.062 -6.193 1.00 0.00 H new ATOM 20 N ARG A 2 -9.117 -3.876 -2.210 1.00 0.00 N ATOM 21 CA ARG A 2 -10.469 -3.341 -2.257 1.00 0.00 C ATOM 22 C ARG A 2 -10.475 -1.933 -1.697 1.00 0.00 C ATOM 23 O ARG A 2 -11.129 -1.041 -2.230 1.00 0.00 O ATOM 24 CB ARG A 2 -11.436 -4.213 -1.449 1.00 0.00 C ATOM 25 CG ARG A 2 -12.899 -3.814 -1.600 1.00 0.00 C ATOM 26 CD ARG A 2 -13.521 -3.402 -0.268 1.00 0.00 C ATOM 27 NE ARG A 2 -13.516 -1.948 -0.064 1.00 0.00 N ATOM 28 CZ ARG A 2 -14.271 -1.085 -0.758 1.00 0.00 C ATOM 29 NH1 ARG A 2 -15.088 -1.523 -1.715 1.00 0.00 N ATOM 30 NH2 ARG A 2 -14.218 0.215 -0.489 1.00 0.00 N ATOM 0 H ARG A 2 -8.460 -3.297 -1.687 1.00 0.00 H new ATOM 0 HA ARG A 2 -10.798 -3.333 -3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.319 -5.252 -1.759 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.162 -4.162 -0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.978 -2.989 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -13.461 -4.649 -2.019 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -14.547 -3.767 -0.223 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.976 -3.880 0.546 1.00 0.00 H new ATOM 0 HE ARG A 2 -12.897 -1.570 0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -15.141 -2.520 -1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -15.660 -0.861 -2.240 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -13.602 0.559 0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -14.794 0.869 -1.019 1.00 0.00 H new ATOM 44 N ASP A 3 -9.744 -1.756 -0.608 1.00 0.00 N ATOM 45 CA ASP A 3 -9.651 -0.469 0.058 1.00 0.00 C ATOM 46 C ASP A 3 -8.306 -0.352 0.748 1.00 0.00 C ATOM 47 O ASP A 3 -7.790 -1.353 1.252 1.00 0.00 O ATOM 48 CB ASP A 3 -10.781 -0.328 1.072 1.00 0.00 C ATOM 49 CG ASP A 3 -11.505 0.991 0.941 1.00 0.00 C ATOM 50 OD1 ASP A 3 -10.954 1.913 0.312 1.00 0.00 O ATOM 51 OD2 ASP A 3 -12.641 1.091 1.450 1.00 0.00 O ATOM 0 H ASP A 3 -9.202 -2.497 -0.164 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.742 0.329 -0.679 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -11.491 -1.145 0.938 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -10.376 -0.419 2.080 1.00 0.00 H new HETATM 56 N CGU A 4 -7.749 0.859 0.739 1.00 0.00 N HETATM 57 CA CGU A 4 -6.445 1.153 1.340 1.00 0.00 C HETATM 58 C CGU A 4 -5.341 0.273 0.754 1.00 0.00 C HETATM 59 O CGU A 4 -5.177 -0.884 1.135 1.00 0.00 O HETATM 60 CB CGU A 4 -6.491 1.005 2.862 1.00 0.00 C HETATM 61 CG CGU A 4 -5.862 2.177 3.606 1.00 0.00 C HETATM 62 CD1 CGU A 4 -4.788 2.820 2.741 1.00 0.00 C HETATM 63 CD2 CGU A 4 -5.485 1.741 5.015 1.00 0.00 C HETATM 64 OE11 CGU A 4 -3.647 2.321 2.738 1.00 0.00 O HETATM 65 OE12 CGU A 4 -5.098 3.799 2.026 1.00 0.00 O HETATM 66 OE21 CGU A 4 -5.750 0.569 5.367 1.00 0.00 O HETATM 67 OE22 CGU A 4 -4.928 2.566 5.769 1.00 0.00 O HETATM 0 HE22 CGU A 4 -4.964 2.241 6.693 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -4.284 4.227 1.687 1.00 0.00 H new HETATM 0 HG CGU A 4 -6.562 2.996 3.776 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.529 0.899 3.178 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -5.977 0.087 3.146 1.00 0.00 H new HETATM 0 HA CGU A 4 -6.210 2.190 1.101 1.00 0.00 H new ATOM 73 N CYS A 5 -4.589 0.827 -0.182 1.00 0.00 N ATOM 74 CA CYS A 5 -3.510 0.098 -0.824 1.00 0.00 C ATOM 75 C CYS A 5 -2.186 0.334 -0.080 1.00 0.00 C ATOM 76 O CYS A 5 -1.283 -0.493 -0.122 1.00 0.00 O ATOM 77 CB CYS A 5 -3.405 0.550 -2.285 1.00 0.00 C ATOM 78 SG CYS A 5 -2.882 -0.735 -3.484 1.00 0.00 S ATOM 0 H CYS A 5 -4.707 1.784 -0.515 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.720 -0.971 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.375 0.937 -2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.699 1.379 -2.339 1.00 0.00 H new ATOM 83 N CYS A 6 -2.077 1.475 0.594 1.00 0.00 N ATOM 84 CA CYS A 6 -0.860 1.826 1.327 1.00 0.00 C ATOM 85 C CYS A 6 -0.589 0.849 2.471 1.00 0.00 C ATOM 86 O CYS A 6 0.472 0.224 2.527 1.00 0.00 O ATOM 87 CB CYS A 6 -0.972 3.252 1.873 1.00 0.00 C ATOM 88 SG CYS A 6 0.617 3.998 2.367 1.00 0.00 S ATOM 0 H CYS A 6 -2.817 2.175 0.649 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.023 1.766 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.435 3.883 1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.640 3.247 2.734 1.00 0.00 H new ATOM 93 N SER A 7 -1.546 0.728 3.378 1.00 0.00 N ATOM 94 CA SER A 7 -1.411 -0.161 4.525 1.00 0.00 C ATOM 95 C SER A 7 -1.588 -1.625 4.116 1.00 0.00 C ATOM 96 O SER A 7 -1.142 -2.538 4.817 1.00 0.00 O ATOM 97 CB SER A 7 -2.436 0.214 5.596 1.00 0.00 C ATOM 98 OG SER A 7 -2.346 1.590 5.927 1.00 0.00 O ATOM 0 H SER A 7 -2.430 1.236 3.343 1.00 0.00 H new ATOM 0 HA SER A 7 -0.406 -0.045 4.930 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.440 -0.013 5.238 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.272 -0.390 6.489 1.00 0.00 H new ATOM 0 HG SER A 7 -3.246 1.973 5.980 1.00 0.00 H new ATOM 104 N ASN A 8 -2.258 -1.835 2.987 1.00 0.00 N ATOM 105 CA ASN A 8 -2.528 -3.176 2.470 1.00 0.00 C ATOM 106 C ASN A 8 -1.246 -3.979 2.286 1.00 0.00 C ATOM 107 O ASN A 8 -0.364 -3.594 1.517 1.00 0.00 O ATOM 108 CB ASN A 8 -3.249 -3.081 1.130 1.00 0.00 C ATOM 109 CG ASN A 8 -3.961 -4.362 0.751 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.330 -5.385 0.493 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.284 -4.313 0.723 1.00 0.00 N ATOM 0 H ASN A 8 -2.629 -1.084 2.405 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.154 -3.688 3.201 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.973 -2.267 1.170 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.528 -2.828 0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.820 -5.146 0.480 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.767 -3.442 0.944 1.00 0.00 H new ATOM 118 N PRO A 9 -1.135 -5.122 2.979 1.00 0.00 N ATOM 119 CA PRO A 9 0.039 -5.987 2.885 1.00 0.00 C ATOM 120 C PRO A 9 0.229 -6.533 1.474 1.00 0.00 C ATOM 121 O PRO A 9 1.342 -6.543 0.950 1.00 0.00 O ATOM 122 CB PRO A 9 -0.261 -7.128 3.867 1.00 0.00 C ATOM 123 CG PRO A 9 -1.349 -6.614 4.747 1.00 0.00 C ATOM 124 CD PRO A 9 -2.143 -5.659 3.905 1.00 0.00 C ATOM 0 HA PRO A 9 0.959 -5.451 3.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.574 -8.029 3.339 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.624 -7.390 4.447 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.976 -7.429 5.110 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.938 -6.113 5.624 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.951 -6.163 3.375 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.599 -4.873 4.507 1.00 0.00 H new ATOM 132 N ALA A 10 -0.867 -6.967 0.861 1.00 0.00 N ATOM 133 CA ALA A 10 -0.828 -7.502 -0.493 1.00 0.00 C ATOM 134 C ALA A 10 -0.389 -6.427 -1.478 1.00 0.00 C ATOM 135 O ALA A 10 0.454 -6.669 -2.339 1.00 0.00 O ATOM 136 CB ALA A 10 -2.184 -8.068 -0.888 1.00 0.00 C ATOM 0 H ALA A 10 -1.796 -6.958 1.283 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.100 -8.313 -0.520 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.132 -8.462 -1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.458 -8.869 -0.201 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.935 -7.279 -0.843 1.00 0.00 H new ATOM 142 N CYS A 11 -0.950 -5.231 -1.329 1.00 0.00 N ATOM 143 CA CYS A 11 -0.599 -4.111 -2.194 1.00 0.00 C ATOM 144 C CYS A 11 0.878 -3.780 -2.028 1.00 0.00 C ATOM 145 O CYS A 11 1.586 -3.578 -3.007 1.00 0.00 O ATOM 146 CB CYS A 11 -1.462 -2.888 -1.875 1.00 0.00 C ATOM 147 SG CYS A 11 -1.068 -1.402 -2.862 1.00 0.00 S ATOM 0 H CYS A 11 -1.648 -5.013 -0.618 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.787 -4.393 -3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.509 -3.147 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.350 -2.646 -0.818 1.00 0.00 H new ATOM 152 N ARG A 12 1.328 -3.752 -0.779 1.00 0.00 N ATOM 153 CA ARG A 12 2.726 -3.466 -0.460 1.00 0.00 C ATOM 154 C ARG A 12 3.664 -4.505 -1.080 1.00 0.00 C ATOM 155 O ARG A 12 4.751 -4.165 -1.535 1.00 0.00 O ATOM 156 CB ARG A 12 2.917 -3.433 1.059 1.00 0.00 C ATOM 157 CG ARG A 12 4.339 -3.118 1.489 1.00 0.00 C ATOM 158 CD ARG A 12 4.481 -3.127 3.005 1.00 0.00 C ATOM 159 NE ARG A 12 4.055 -4.398 3.606 1.00 0.00 N ATOM 160 CZ ARG A 12 4.652 -5.578 3.400 1.00 0.00 C ATOM 161 NH1 ARG A 12 5.713 -5.669 2.601 1.00 0.00 N ATOM 162 NH2 ARG A 12 4.185 -6.669 4.000 1.00 0.00 N ATOM 0 H ARG A 12 0.741 -3.925 0.037 1.00 0.00 H new ATOM 0 HA ARG A 12 2.976 -2.492 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.245 -2.688 1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.627 -4.398 1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.021 -3.849 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.629 -2.141 1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.521 -2.935 3.270 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.889 -2.314 3.426 1.00 0.00 H new ATOM 0 HE ARG A 12 3.245 -4.380 4.226 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.077 -4.835 2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.162 -6.572 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.374 -6.605 4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.638 -7.570 3.845 1.00 0.00 H new ATOM 176 N VAL A 13 3.245 -5.767 -1.092 1.00 0.00 N ATOM 177 CA VAL A 13 4.066 -6.833 -1.660 1.00 0.00 C ATOM 178 C VAL A 13 4.172 -6.691 -3.179 1.00 0.00 C ATOM 179 O VAL A 13 5.266 -6.759 -3.741 1.00 0.00 O ATOM 180 CB VAL A 13 3.515 -8.235 -1.305 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.278 -9.329 -2.044 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.587 -8.472 0.196 1.00 0.00 C ATOM 0 H VAL A 13 2.348 -6.076 -0.718 1.00 0.00 H new ATOM 0 HA VAL A 13 5.059 -6.736 -1.221 1.00 0.00 H new ATOM 0 HB VAL A 13 2.472 -8.273 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.869 -10.303 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.180 -9.178 -3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.331 -9.289 -1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.195 -9.463 0.427 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.624 -8.406 0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.993 -7.718 0.712 1.00 0.00 H new ATOM 192 N ASN A 14 3.036 -6.488 -3.830 1.00 0.00 N ATOM 193 CA ASN A 14 2.996 -6.332 -5.281 1.00 0.00 C ATOM 194 C ASN A 14 3.634 -5.020 -5.704 1.00 0.00 C ATOM 195 O ASN A 14 4.394 -4.968 -6.669 1.00 0.00 O ATOM 196 CB ASN A 14 1.559 -6.369 -5.783 1.00 0.00 C ATOM 197 CG ASN A 14 0.921 -7.740 -5.653 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.390 -8.713 -6.238 1.00 0.00 O ATOM 199 ND2 ASN A 14 -0.155 -7.826 -4.886 1.00 0.00 N ATOM 0 H ASN A 14 2.125 -6.427 -3.376 1.00 0.00 H new ATOM 0 HA ASN A 14 3.556 -7.159 -5.717 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.966 -5.644 -5.225 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.537 -6.062 -6.829 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.624 -8.723 -4.765 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.514 -6.995 -4.416 1.00 0.00 H new ATOM 206 N ASN A 15 3.319 -3.960 -4.971 1.00 0.00 N ATOM 207 CA ASN A 15 3.859 -2.636 -5.257 1.00 0.00 C ATOM 208 C ASN A 15 4.677 -2.120 -4.071 1.00 0.00 C ATOM 209 O ASN A 15 4.137 -1.490 -3.158 1.00 0.00 O ATOM 210 CB ASN A 15 2.727 -1.651 -5.568 1.00 0.00 C ATOM 211 CG ASN A 15 1.821 -2.112 -6.693 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.262 -2.313 -7.824 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.541 -2.275 -6.391 1.00 0.00 N ATOM 0 H ASN A 15 2.689 -3.991 -4.170 1.00 0.00 H new ATOM 0 HA ASN A 15 4.510 -2.718 -6.127 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.130 -1.500 -4.669 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.158 -0.685 -5.831 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.118 -2.578 -7.109 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.215 -2.098 -5.441 1.00 0.00 H new HETATM 220 N HYP A 16 5.993 -2.387 -4.060 1.00 0.00 N HETATM 221 CA HYP A 16 6.866 -1.958 -2.973 1.00 0.00 C HETATM 222 C HYP A 16 7.283 -0.494 -3.065 1.00 0.00 C HETATM 223 O HYP A 16 7.617 0.005 -4.138 1.00 0.00 O HETATM 224 CB HYP A 16 8.088 -2.860 -3.138 1.00 0.00 C HETATM 225 CG HYP A 16 7.559 -4.109 -3.759 1.00 0.00 C HETATM 226 CD HYP A 16 6.257 -3.785 -4.439 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.314 -5.102 -2.785 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.457 -4.446 -4.105 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.333 -3.897 -5.521 1.00 0.00 H new HETATM 0 HG HYP A 16 8.298 -4.487 -4.465 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.644 -5.732 -3.122 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.842 -2.392 -3.771 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.561 -3.065 -2.178 1.00 0.00 H new HETATM 0 HA HYP A 16 6.365 -2.038 -2.008 1.00 0.00 H new ATOM 235 N HIS A 17 7.285 0.169 -1.910 1.00 0.00 N ATOM 236 CA HIS A 17 7.684 1.573 -1.786 1.00 0.00 C ATOM 237 C HIS A 17 6.783 2.505 -2.592 1.00 0.00 C ATOM 238 O HIS A 17 7.142 3.644 -2.881 1.00 0.00 O ATOM 239 CB HIS A 17 9.164 1.734 -2.178 1.00 0.00 C ATOM 240 CG HIS A 17 9.729 3.110 -1.960 1.00 0.00 C ATOM 241 ND1 HIS A 17 9.761 3.730 -0.727 1.00 0.00 N ATOM 242 CD2 HIS A 17 10.285 3.987 -2.833 1.00 0.00 C ATOM 243 CE1 HIS A 17 10.308 4.925 -0.852 1.00 0.00 C ATOM 244 NE2 HIS A 17 10.635 5.104 -2.118 1.00 0.00 N ATOM 0 H HIS A 17 7.008 -0.256 -1.025 1.00 0.00 H new ATOM 0 HA HIS A 17 7.565 1.866 -0.743 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.756 1.019 -1.607 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.277 1.473 -3.230 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.426 3.834 -3.893 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.462 5.636 -0.053 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.077 5.939 -2.503 1.00 0.00 H new ATOM 252 N VAL A 18 5.594 2.037 -2.904 1.00 0.00 N ATOM 253 CA VAL A 18 4.637 2.852 -3.619 1.00 0.00 C ATOM 254 C VAL A 18 4.045 3.889 -2.665 1.00 0.00 C ATOM 255 O VAL A 18 3.803 5.037 -3.037 1.00 0.00 O ATOM 256 CB VAL A 18 3.531 1.983 -4.253 1.00 0.00 C ATOM 257 CG1 VAL A 18 2.218 2.736 -4.325 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.963 1.534 -5.641 1.00 0.00 C ATOM 0 H VAL A 18 5.268 1.098 -2.674 1.00 0.00 H new ATOM 0 HA VAL A 18 5.146 3.368 -4.433 1.00 0.00 H new ATOM 0 HB VAL A 18 3.377 1.106 -3.624 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.457 2.099 -4.776 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.905 3.019 -3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.346 3.633 -4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.179 0.921 -6.085 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.139 2.408 -6.268 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.881 0.951 -5.566 1.00 0.00 H new ATOM 268 N CYS A 19 3.843 3.472 -1.426 1.00 0.00 N ATOM 269 CA CYS A 19 3.305 4.346 -0.397 1.00 0.00 C ATOM 270 C CYS A 19 3.826 3.919 0.969 1.00 0.00 C ATOM 271 O CYS A 19 4.746 3.099 1.051 1.00 0.00 O ATOM 272 CB CYS A 19 1.778 4.314 -0.413 1.00 0.00 C ATOM 273 SG CYS A 19 0.999 5.329 0.883 1.00 0.00 S ATOM 0 H CYS A 19 4.046 2.525 -1.107 1.00 0.00 H new ATOM 0 HA CYS A 19 3.630 5.367 -0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.428 4.657 -1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.446 3.282 -0.300 1.00 0.00 H new TER 278 CYS A 19