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 CGUOE12 : rot 113:sc= 0.995 USER MOD Set 1.2: A 8 ASN : amide:sc= 0.702 K(o=1.7,f=-6.7!) USER MOD Single : A 1 ILE N :NH3+ 171:sc= -0.302 (180deg=-0.435) USER MOD Single : A 4 CGUOE22 : rot 178:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.188 X(o=0.19,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HYP OD1 : rot 154:sc= 0.754 USER MOD Single : A 17 HIS : no HD1:sc= -0.567 X(o=-0.57,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.491 6.139 2.163 1.00 0.00 N ATOM 2 CA ILE A 1 -10.530 4.921 1.358 1.00 0.00 C ATOM 3 C ILE A 1 -9.761 5.106 0.054 1.00 0.00 C ATOM 4 O ILE A 1 -10.210 4.711 -1.020 1.00 0.00 O ATOM 5 CB ILE A 1 -11.981 4.486 1.054 1.00 0.00 C ATOM 6 CG1 ILE A 1 -12.788 5.652 0.469 1.00 0.00 C ATOM 7 CG2 ILE A 1 -12.644 3.950 2.316 1.00 0.00 C ATOM 8 CD1 ILE A 1 -14.203 5.281 0.077 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.142 6.044 2.968 1.00 0.00 H new ATOM 0 H2 ILE A 1 -9.524 6.291 2.515 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.779 6.950 1.579 1.00 0.00 H new ATOM 0 HA ILE A 1 -10.053 4.134 1.943 1.00 0.00 H new ATOM 0 HB ILE A 1 -11.955 3.690 0.310 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -12.824 6.460 1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -12.268 6.038 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -13.666 3.647 2.089 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -12.084 3.091 2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -12.657 4.729 3.079 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -14.710 6.157 -0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -14.177 4.495 -0.678 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -14.742 4.924 0.955 1.00 0.00 H new ATOM 20 N ARG A 2 -8.593 5.718 0.163 1.00 0.00 N ATOM 21 CA ARG A 2 -7.751 5.961 -0.987 1.00 0.00 C ATOM 22 C ARG A 2 -6.377 5.327 -0.806 1.00 0.00 C ATOM 23 O ARG A 2 -5.880 4.628 -1.689 1.00 0.00 O ATOM 24 CB ARG A 2 -7.609 7.465 -1.258 1.00 0.00 C ATOM 25 CG ARG A 2 -7.933 8.355 -0.064 1.00 0.00 C ATOM 26 CD ARG A 2 -7.327 9.740 -0.227 1.00 0.00 C ATOM 27 NE ARG A 2 -5.896 9.732 0.062 1.00 0.00 N ATOM 28 CZ ARG A 2 -5.055 10.724 -0.209 1.00 0.00 C ATOM 29 NH1 ARG A 2 -5.490 11.834 -0.800 1.00 0.00 N ATOM 30 NH2 ARG A 2 -3.773 10.599 0.115 1.00 0.00 N ATOM 0 H ARG A 2 -8.208 6.056 1.045 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.232 5.498 -1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.588 7.669 -1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.265 7.736 -2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.014 8.439 0.047 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.554 7.895 0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.492 10.094 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.831 10.440 0.440 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.511 8.899 0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.475 11.927 -1.048 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.838 12.592 -1.005 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.442 9.747 0.568 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.119 11.355 -0.089 1.00 0.00 H new ATOM 44 N ASP A 3 -5.758 5.582 0.337 1.00 0.00 N ATOM 45 CA ASP A 3 -4.433 5.055 0.636 1.00 0.00 C ATOM 46 C ASP A 3 -4.522 3.635 1.187 1.00 0.00 C ATOM 47 O ASP A 3 -3.824 3.280 2.138 1.00 0.00 O ATOM 48 CB ASP A 3 -3.721 5.958 1.651 1.00 0.00 C ATOM 49 CG ASP A 3 -4.030 7.429 1.450 1.00 0.00 C ATOM 50 OD1 ASP A 3 -5.194 7.825 1.677 1.00 0.00 O ATOM 51 OD2 ASP A 3 -3.127 8.190 1.046 1.00 0.00 O ATOM 0 H ASP A 3 -6.156 6.156 1.080 1.00 0.00 H new ATOM 0 HA ASP A 3 -3.862 5.033 -0.292 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -4.014 5.665 2.659 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.645 5.804 1.574 1.00 0.00 H new HETATM 56 N CGU A 4 -5.382 2.828 0.585 1.00 0.00 N HETATM 57 CA CGU A 4 -5.567 1.449 1.016 1.00 0.00 C HETATM 58 C CGU A 4 -4.306 0.629 0.792 1.00 0.00 C HETATM 59 O CGU A 4 -3.888 -0.119 1.668 1.00 0.00 O HETATM 60 CB CGU A 4 -6.735 0.805 0.274 1.00 0.00 C HETATM 61 CG CGU A 4 -7.365 -0.348 1.031 1.00 0.00 C HETATM 62 CD1 CGU A 4 -6.853 -1.670 0.470 1.00 0.00 C HETATM 63 CD2 CGU A 4 -8.866 -0.126 1.133 1.00 0.00 C HETATM 64 OE11 CGU A 4 -6.242 -1.660 -0.625 1.00 0.00 O HETATM 65 OE12 CGU A 4 -7.019 -2.713 1.136 1.00 0.00 O HETATM 66 OE21 CGU A 4 -9.505 0.128 0.088 1.00 0.00 O HETATM 67 OE22 CGU A 4 -9.398 -0.167 2.264 1.00 0.00 O HETATM 0 HE22 CGU A 4 -10.355 0.028 2.183 1.00 0.00 H new HETATM 0 HE12 CGU A 4 -7.646 -3.303 0.669 1.00 0.00 H new HETATM 0 HG CGU A 4 -7.057 -0.399 2.075 1.00 0.00 H new HETATM 0 HB3 CGU A 4 -7.495 1.562 0.081 1.00 0.00 H new HETATM 0 HB2 CGU A 4 -6.388 0.447 -0.695 1.00 0.00 H new HETATM 0 HA CGU A 4 -5.786 1.466 2.084 1.00 0.00 H new ATOM 73 N CYS A 5 -3.710 0.781 -0.386 1.00 0.00 N ATOM 74 CA CYS A 5 -2.494 0.052 -0.753 1.00 0.00 C ATOM 75 C CYS A 5 -1.380 0.249 0.275 1.00 0.00 C ATOM 76 O CYS A 5 -0.475 -0.575 0.391 1.00 0.00 O ATOM 77 CB CYS A 5 -2.017 0.490 -2.141 1.00 0.00 C ATOM 78 SG CYS A 5 -0.600 -0.460 -2.786 1.00 0.00 S ATOM 0 H CYS A 5 -4.052 1.410 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.738 -1.010 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.847 0.401 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.744 1.545 -2.102 1.00 0.00 H new ATOM 83 N CYS A 6 -1.459 1.339 1.028 1.00 0.00 N ATOM 84 CA CYS A 6 -0.469 1.630 2.054 1.00 0.00 C ATOM 85 C CYS A 6 -0.590 0.620 3.190 1.00 0.00 C ATOM 86 O CYS A 6 0.405 0.077 3.668 1.00 0.00 O ATOM 87 CB CYS A 6 -0.676 3.049 2.589 1.00 0.00 C ATOM 88 SG CYS A 6 0.791 3.775 3.392 1.00 0.00 S ATOM 0 H CYS A 6 -2.199 2.036 0.946 1.00 0.00 H new ATOM 0 HA CYS A 6 0.528 1.558 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.980 3.694 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.498 3.038 3.305 1.00 0.00 H new ATOM 93 N SER A 7 -1.824 0.377 3.602 1.00 0.00 N ATOM 94 CA SER A 7 -2.114 -0.563 4.675 1.00 0.00 C ATOM 95 C SER A 7 -2.190 -1.996 4.145 1.00 0.00 C ATOM 96 O SER A 7 -1.811 -2.946 4.833 1.00 0.00 O ATOM 97 CB SER A 7 -3.439 -0.185 5.338 1.00 0.00 C ATOM 98 OG SER A 7 -3.518 1.216 5.554 1.00 0.00 O ATOM 0 H SER A 7 -2.650 0.823 3.204 1.00 0.00 H new ATOM 0 HA SER A 7 -1.307 -0.514 5.406 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.269 -0.507 4.709 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.537 -0.709 6.289 1.00 0.00 H new ATOM 0 HG SER A 7 -4.375 1.434 5.977 1.00 0.00 H new ATOM 104 N ASN A 8 -2.710 -2.136 2.929 1.00 0.00 N ATOM 105 CA ASN A 8 -2.881 -3.436 2.285 1.00 0.00 C ATOM 106 C ASN A 8 -1.552 -4.169 2.143 1.00 0.00 C ATOM 107 O ASN A 8 -0.663 -3.731 1.411 1.00 0.00 O ATOM 108 CB ASN A 8 -3.508 -3.253 0.901 1.00 0.00 C ATOM 109 CG ASN A 8 -4.054 -4.545 0.325 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.313 -5.499 0.085 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.355 -4.586 0.093 1.00 0.00 N ATOM 0 H ASN A 8 -3.026 -1.350 2.361 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.537 -4.035 2.916 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.313 -2.521 0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.761 -2.845 0.220 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.777 -5.428 -0.298 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.937 -3.775 0.305 1.00 0.00 H new ATOM 118 N PRO A 9 -1.404 -5.307 2.836 1.00 0.00 N ATOM 119 CA PRO A 9 -0.183 -6.108 2.785 1.00 0.00 C ATOM 120 C PRO A 9 0.057 -6.689 1.397 1.00 0.00 C ATOM 121 O PRO A 9 1.180 -6.679 0.897 1.00 0.00 O ATOM 122 CB PRO A 9 -0.433 -7.233 3.800 1.00 0.00 C ATOM 123 CG PRO A 9 -1.591 -6.775 4.621 1.00 0.00 C ATOM 124 CD PRO A 9 -2.415 -5.901 3.722 1.00 0.00 C ATOM 0 HA PRO A 9 0.702 -5.513 3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.656 -8.174 3.297 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.446 -7.404 4.421 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.173 -7.623 4.982 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.253 -6.224 5.499 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.155 -6.476 3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.959 -5.141 4.283 1.00 0.00 H new ATOM 132 N ALA A 10 -1.007 -7.188 0.778 1.00 0.00 N ATOM 133 CA ALA A 10 -0.918 -7.772 -0.553 1.00 0.00 C ATOM 134 C ALA A 10 -0.454 -6.741 -1.575 1.00 0.00 C ATOM 135 O ALA A 10 0.434 -7.014 -2.383 1.00 0.00 O ATOM 136 CB ALA A 10 -2.257 -8.365 -0.965 1.00 0.00 C ATOM 0 H ALA A 10 -1.945 -7.199 1.180 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.178 -8.571 -0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.172 -8.797 -1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.545 -9.142 -0.256 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.015 -7.582 -0.972 1.00 0.00 H new ATOM 142 N CYS A 11 -1.046 -5.554 -1.533 1.00 0.00 N ATOM 143 CA CYS A 11 -0.675 -4.492 -2.457 1.00 0.00 C ATOM 144 C CYS A 11 0.764 -4.063 -2.204 1.00 0.00 C ATOM 145 O CYS A 11 1.545 -3.907 -3.140 1.00 0.00 O ATOM 146 CB CYS A 11 -1.618 -3.292 -2.324 1.00 0.00 C ATOM 147 SG CYS A 11 -1.460 -2.072 -3.672 1.00 0.00 S ATOM 0 H CYS A 11 -1.782 -5.304 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.760 -4.876 -3.473 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.646 -3.652 -2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.425 -2.795 -1.373 1.00 0.00 H new ATOM 152 N ARG A 12 1.104 -3.891 -0.930 1.00 0.00 N ATOM 153 CA ARG A 12 2.452 -3.489 -0.526 1.00 0.00 C ATOM 154 C ARG A 12 3.512 -4.480 -1.015 1.00 0.00 C ATOM 155 O ARG A 12 4.601 -4.078 -1.412 1.00 0.00 O ATOM 156 CB ARG A 12 2.526 -3.373 0.997 1.00 0.00 C ATOM 157 CG ARG A 12 3.870 -2.883 1.507 1.00 0.00 C ATOM 158 CD ARG A 12 3.981 -3.034 3.017 1.00 0.00 C ATOM 159 NE ARG A 12 5.297 -2.630 3.525 1.00 0.00 N ATOM 160 CZ ARG A 12 6.447 -3.252 3.234 1.00 0.00 C ATOM 161 NH1 ARG A 12 6.455 -4.315 2.433 1.00 0.00 N ATOM 162 NH2 ARG A 12 7.590 -2.809 3.750 1.00 0.00 N ATOM 0 H ARG A 12 0.459 -4.025 -0.151 1.00 0.00 H new ATOM 0 HA ARG A 12 2.658 -2.522 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.747 -2.691 1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.313 -4.347 1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.670 -3.444 1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.005 -1.836 1.234 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.209 -2.433 3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.792 -4.072 3.290 1.00 0.00 H new ATOM 0 HE ARG A 12 5.339 -1.819 4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.581 -4.661 2.036 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.335 -4.783 2.216 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.590 -1.996 4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.466 -3.282 3.529 1.00 0.00 H new ATOM 176 N VAL A 13 3.198 -5.772 -0.970 1.00 0.00 N ATOM 177 CA VAL A 13 4.144 -6.796 -1.407 1.00 0.00 C ATOM 178 C VAL A 13 4.342 -6.754 -2.921 1.00 0.00 C ATOM 179 O VAL A 13 5.473 -6.756 -3.405 1.00 0.00 O ATOM 180 CB VAL A 13 3.694 -8.214 -0.980 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.577 -9.284 -1.611 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.717 -8.346 0.535 1.00 0.00 C ATOM 0 H VAL A 13 2.304 -6.133 -0.638 1.00 0.00 H new ATOM 0 HA VAL A 13 5.093 -6.576 -0.918 1.00 0.00 H new ATOM 0 HB VAL A 13 2.673 -8.361 -1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.237 -10.270 -1.293 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.516 -9.212 -2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.610 -9.137 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.398 -9.349 0.818 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.729 -8.171 0.900 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.041 -7.613 0.974 1.00 0.00 H new ATOM 192 N ASN A 14 3.238 -6.707 -3.656 1.00 0.00 N ATOM 193 CA ASN A 14 3.283 -6.661 -5.115 1.00 0.00 C ATOM 194 C ASN A 14 3.897 -5.360 -5.603 1.00 0.00 C ATOM 195 O ASN A 14 4.764 -5.359 -6.475 1.00 0.00 O ATOM 196 CB ASN A 14 1.881 -6.802 -5.695 1.00 0.00 C ATOM 197 CG ASN A 14 1.344 -8.218 -5.601 1.00 0.00 C ATOM 198 OD1 ASN A 14 1.877 -9.138 -6.217 1.00 0.00 O ATOM 199 ND2 ASN A 14 0.289 -8.406 -4.825 1.00 0.00 N ATOM 0 H ASN A 14 2.296 -6.700 -3.265 1.00 0.00 H new ATOM 0 HA ASN A 14 3.903 -7.492 -5.452 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.206 -6.127 -5.169 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.892 -6.491 -6.740 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.109 -9.340 -4.723 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.126 -7.617 -4.329 1.00 0.00 H new ATOM 206 N ASN A 15 3.452 -4.257 -5.024 1.00 0.00 N ATOM 207 CA ASN A 15 3.966 -2.941 -5.386 1.00 0.00 C ATOM 208 C ASN A 15 4.583 -2.260 -4.166 1.00 0.00 C ATOM 209 O ASN A 15 3.875 -1.685 -3.335 1.00 0.00 O ATOM 210 CB ASN A 15 2.852 -2.066 -5.967 1.00 0.00 C ATOM 211 CG ASN A 15 2.223 -2.649 -7.218 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.889 -2.849 -8.231 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.928 -2.919 -7.156 1.00 0.00 N ATOM 0 H ASN A 15 2.734 -4.244 -4.299 1.00 0.00 H new ATOM 0 HA ASN A 15 4.736 -3.072 -6.146 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.079 -1.925 -5.212 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.256 -1.080 -6.197 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.449 -3.307 -7.968 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.410 -2.739 -6.296 1.00 0.00 H new HETATM 220 N HYP A 16 5.919 -2.324 -4.031 1.00 0.00 N HETATM 221 CA HYP A 16 6.619 -1.724 -2.903 1.00 0.00 C HETATM 222 C HYP A 16 6.937 -0.247 -3.100 1.00 0.00 C HETATM 223 O HYP A 16 7.210 0.203 -4.211 1.00 0.00 O HETATM 224 CB HYP A 16 7.913 -2.534 -2.833 1.00 0.00 C HETATM 225 CG HYP A 16 7.570 -3.868 -3.414 1.00 0.00 C HETATM 226 CD HYP A 16 6.289 -3.737 -4.192 1.00 0.00 C HETATM 227 OD1 HYP A 16 7.377 -4.834 -2.401 1.00 0.00 O HETATM 0 HD23 HYP A 16 5.516 -4.399 -3.802 1.00 0.00 H new HETATM 0 HD22 HYP A 16 6.431 -3.996 -5.241 1.00 0.00 H new HETATM 0 HG HYP A 16 8.393 -4.189 -4.052 1.00 0.00 H new HETATM 0 HD1 HYP A 16 6.782 -5.539 -2.731 1.00 0.00 H new HETATM 0 HB3 HYP A 16 8.711 -2.052 -3.398 1.00 0.00 H new HETATM 0 HB2 HYP A 16 8.263 -2.630 -1.805 1.00 0.00 H new HETATM 0 HA HYP A 16 6.012 -1.753 -1.998 1.00 0.00 H new ATOM 235 N HIS A 17 6.922 0.487 -1.989 1.00 0.00 N ATOM 236 CA HIS A 17 7.228 1.919 -1.967 1.00 0.00 C ATOM 237 C HIS A 17 6.224 2.729 -2.776 1.00 0.00 C ATOM 238 O HIS A 17 6.516 3.824 -3.251 1.00 0.00 O ATOM 239 CB HIS A 17 8.674 2.158 -2.439 1.00 0.00 C ATOM 240 CG HIS A 17 9.138 3.587 -2.361 1.00 0.00 C ATOM 241 ND1 HIS A 17 9.130 4.324 -1.194 1.00 0.00 N ATOM 242 CD2 HIS A 17 9.626 4.410 -3.320 1.00 0.00 C ATOM 243 CE1 HIS A 17 9.591 5.538 -1.440 1.00 0.00 C ATOM 244 NE2 HIS A 17 9.900 5.615 -2.720 1.00 0.00 N ATOM 0 H HIS A 17 6.696 0.103 -1.071 1.00 0.00 H new ATOM 0 HA HIS A 17 7.143 2.270 -0.938 1.00 0.00 H new ATOM 0 HB2 HIS A 17 9.343 1.541 -1.839 1.00 0.00 H new ATOM 0 HB3 HIS A 17 8.765 1.818 -3.470 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.772 4.165 -4.362 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.697 6.332 -0.716 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.281 6.437 -3.189 1.00 0.00 H new ATOM 252 N VAL A 18 5.020 2.212 -2.880 1.00 0.00 N ATOM 253 CA VAL A 18 3.962 2.915 -3.570 1.00 0.00 C ATOM 254 C VAL A 18 3.464 4.051 -2.682 1.00 0.00 C ATOM 255 O VAL A 18 3.215 5.164 -3.137 1.00 0.00 O ATOM 256 CB VAL A 18 2.807 1.962 -3.932 1.00 0.00 C ATOM 257 CG1 VAL A 18 1.507 2.724 -4.085 1.00 0.00 C ATOM 258 CG2 VAL A 18 3.133 1.206 -5.207 1.00 0.00 C ATOM 0 H VAL A 18 4.749 1.307 -2.495 1.00 0.00 H new ATOM 0 HA VAL A 18 4.352 3.323 -4.503 1.00 0.00 H new ATOM 0 HB VAL A 18 2.685 1.245 -3.120 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.706 2.030 -4.341 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.267 3.226 -3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.611 3.466 -4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.310 0.536 -5.453 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.280 1.914 -6.022 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.044 0.625 -5.063 1.00 0.00 H new ATOM 268 N CYS A 19 3.347 3.749 -1.399 1.00 0.00 N ATOM 269 CA CYS A 19 2.902 4.718 -0.413 1.00 0.00 C ATOM 270 C CYS A 19 4.093 5.480 0.160 1.00 0.00 C ATOM 271 O CYS A 19 5.224 4.978 0.143 1.00 0.00 O ATOM 272 CB CYS A 19 2.147 3.999 0.704 1.00 0.00 C ATOM 273 SG CYS A 19 1.490 5.085 2.007 1.00 0.00 S ATOM 0 H CYS A 19 3.557 2.828 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 19 2.236 5.435 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.320 3.443 0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.814 3.269 1.162 1.00 0.00 H new TER 278 CYS A 19