USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 hydrogens (7 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 16 HYP H : A 16 HYP N : A 15 ASN C :(H bumps) USER MOD Single : A 1 ILE N :NH3+ 173:sc= 0.907 (180deg=0.891) USER MOD Single : A 7 SER OG : rot -25:sc= 0.357 USER MOD Single : A 8 ASN : amide:sc= 1.12 K(o=1.1,f=-0.33) USER MOD Single : A 14 ASN : amide:sc= 0.439 K(o=0.44,f=-0.21) USER MOD Single : A 15 ASN : amide:sc= 0.547! C(o=0.55!,f=-11!) USER MOD Single : A 16 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -9.749 -2.612 -3.671 1.00 5.13 N ATOM 2 CA ILE A 1 -10.776 -2.120 -2.721 1.00 4.66 C ATOM 3 C ILE A 1 -10.193 -1.972 -1.317 1.00 3.80 C ATOM 4 O ILE A 1 -10.883 -1.605 -0.366 1.00 3.95 O ATOM 5 CB ILE A 1 -12.009 -3.059 -2.699 1.00 5.34 C ATOM 6 CG1 ILE A 1 -13.186 -2.404 -1.966 1.00 5.94 C ATOM 7 CG2 ILE A 1 -11.655 -4.396 -2.062 1.00 5.84 C ATOM 8 CD1 ILE A 1 -14.449 -3.239 -1.970 1.00 6.78 C ATOM 0 H1 ILE A 1 -10.194 -2.818 -4.588 1.00 5.13 H new ATOM 0 H2 ILE A 1 -9.016 -1.885 -3.797 1.00 5.13 H new ATOM 0 H3 ILE A 1 -9.315 -3.479 -3.295 1.00 5.13 H new ATOM 0 HA ILE A 1 -11.102 -1.138 -3.063 1.00 4.66 H new ATOM 0 HB ILE A 1 -12.313 -3.240 -3.730 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -12.895 -2.207 -0.934 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -13.398 -1.439 -2.427 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -12.534 -5.040 -2.056 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -10.859 -4.873 -2.635 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -11.318 -4.233 -1.038 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -15.236 -2.710 -1.433 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -14.766 -3.415 -2.998 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -14.255 -4.194 -1.482 1.00 6.78 H new ATOM 22 N ARG A 2 -8.906 -2.246 -1.211 1.00 3.36 N ATOM 23 CA ARG A 2 -8.157 -2.091 0.031 1.00 2.87 C ATOM 24 C ARG A 2 -6.821 -1.436 -0.278 1.00 2.12 C ATOM 25 O ARG A 2 -5.778 -1.812 0.259 1.00 2.54 O ATOM 26 CB ARG A 2 -7.929 -3.441 0.725 1.00 3.67 C ATOM 27 CG ARG A 2 -9.158 -4.021 1.415 1.00 4.38 C ATOM 28 CD ARG A 2 -9.602 -3.171 2.599 1.00 5.27 C ATOM 29 NE ARG A 2 -10.222 -1.919 2.176 1.00 5.85 N ATOM 30 CZ ARG A 2 -10.371 -0.854 2.958 1.00 6.71 C ATOM 31 NH1 ARG A 2 -9.962 -0.880 4.218 1.00 7.08 N ATOM 32 NH2 ARG A 2 -10.930 0.242 2.470 1.00 7.47 N ATOM 0 H ARG A 2 -8.342 -2.586 -1.990 1.00 3.36 H new ATOM 0 HA ARG A 2 -8.736 -1.466 0.710 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -7.573 -4.158 -0.015 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -7.136 -3.324 1.464 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -9.975 -4.097 0.697 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -8.938 -5.032 1.757 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -10.308 -3.737 3.206 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -8.741 -2.953 3.231 1.00 5.27 H new ATOM 0 HE ARG A 2 -10.564 -1.857 1.217 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -9.528 -1.722 4.596 1.00 7.08 H new ATOM 0 HH12 ARG A 2 -10.081 -0.058 4.810 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -11.243 0.266 1.500 1.00 7.47 H new ATOM 0 HH22 ARG A 2 -11.047 1.063 3.064 1.00 7.47 H new ATOM 46 N ASP A 3 -6.871 -0.443 -1.146 1.00 1.60 N ATOM 47 CA ASP A 3 -5.672 0.144 -1.719 1.00 1.40 C ATOM 48 C ASP A 3 -5.220 1.366 -0.928 1.00 0.92 C ATOM 49 O ASP A 3 -4.970 2.434 -1.497 1.00 1.08 O ATOM 50 CB ASP A 3 -5.935 0.521 -3.176 1.00 2.20 C ATOM 51 CG ASP A 3 -6.352 -0.672 -4.016 1.00 3.14 C ATOM 52 OD1 ASP A 3 -7.541 -1.067 -3.952 1.00 3.82 O ATOM 53 OD2 ASP A 3 -5.500 -1.216 -4.751 1.00 3.65 O ATOM 0 H ASP A 3 -7.740 -0.021 -1.473 1.00 1.60 H new ATOM 0 HA ASP A 3 -4.870 -0.593 -1.673 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -6.715 1.281 -3.217 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -5.035 0.965 -3.602 1.00 2.20 H new ATOM 58 N GLU A 4 -5.119 1.203 0.384 1.00 0.75 N ATOM 59 CA GLU A 4 -4.650 2.272 1.258 1.00 0.68 C ATOM 60 C GLU A 4 -3.169 2.545 1.031 1.00 0.52 C ATOM 61 O GLU A 4 -2.796 3.623 0.576 1.00 0.55 O ATOM 62 CB GLU A 4 -4.884 1.918 2.733 1.00 1.18 C ATOM 63 CG GLU A 4 -6.302 2.172 3.223 1.00 1.84 C ATOM 64 CD GLU A 4 -7.345 1.433 2.418 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.104 2.095 1.681 1.00 2.93 O ATOM 66 OE2 GLU A 4 -7.396 0.193 2.505 1.00 2.94 O ATOM 0 H GLU A 4 -5.356 0.338 0.869 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.220 3.169 1.015 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -4.643 0.866 2.884 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -4.192 2.495 3.347 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -6.378 1.873 4.268 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -6.509 3.241 3.181 1.00 1.84 H new ATOM 73 N CYS A 5 -2.333 1.547 1.297 1.00 0.49 N ATOM 74 CA CYS A 5 -0.891 1.700 1.204 1.00 0.48 C ATOM 75 C CYS A 5 -0.452 2.084 -0.201 1.00 0.36 C ATOM 76 O CYS A 5 0.576 2.724 -0.389 1.00 0.39 O ATOM 77 CB CYS A 5 -0.223 0.408 1.641 1.00 0.63 C ATOM 78 SG CYS A 5 -0.377 0.088 3.423 1.00 1.15 S ATOM 0 H CYS A 5 -2.636 0.616 1.581 1.00 0.49 H new ATOM 0 HA CYS A 5 -0.586 2.512 1.864 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.661 -0.424 1.090 1.00 0.63 H new ATOM 0 HB3 CYS A 5 0.833 0.445 1.375 1.00 0.63 H new ATOM 83 N CYS A 6 -1.257 1.718 -1.173 1.00 0.32 N ATOM 84 CA CYS A 6 -1.007 2.045 -2.560 1.00 0.36 C ATOM 85 C CYS A 6 -1.013 3.559 -2.779 1.00 0.27 C ATOM 86 O CYS A 6 -0.340 4.073 -3.672 1.00 0.38 O ATOM 87 CB CYS A 6 -2.091 1.394 -3.402 1.00 0.47 C ATOM 88 SG CYS A 6 -2.071 -0.436 -3.380 1.00 1.33 S ATOM 0 H CYS A 6 -2.111 1.181 -1.023 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.023 1.675 -2.849 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.063 1.739 -3.050 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -1.986 1.734 -4.432 1.00 0.47 H new ATOM 93 N SER A 7 -1.770 4.271 -1.957 1.00 0.20 N ATOM 94 CA SER A 7 -1.862 5.720 -2.058 1.00 0.28 C ATOM 95 C SER A 7 -0.812 6.380 -1.163 1.00 0.27 C ATOM 96 O SER A 7 -0.627 7.597 -1.185 1.00 0.47 O ATOM 97 CB SER A 7 -3.275 6.174 -1.670 1.00 0.39 C ATOM 98 OG SER A 7 -3.426 7.578 -1.793 1.00 1.24 O ATOM 0 H SER A 7 -2.332 3.866 -1.209 1.00 0.20 H new ATOM 0 HA SER A 7 -1.668 6.024 -3.087 1.00 0.28 H new ATOM 0 HB2 SER A 7 -4.006 5.672 -2.304 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.485 5.874 -0.643 1.00 0.39 H new ATOM 0 HG SER A 7 -2.550 8.010 -1.711 1.00 1.24 H new ATOM 104 N ASN A 8 -0.110 5.556 -0.399 1.00 0.16 N ATOM 105 CA ASN A 8 0.876 6.034 0.563 1.00 0.16 C ATOM 106 C ASN A 8 2.241 5.495 0.212 1.00 0.14 C ATOM 107 O ASN A 8 2.539 4.334 0.497 1.00 0.18 O ATOM 108 CB ASN A 8 0.521 5.564 1.965 1.00 0.19 C ATOM 109 CG ASN A 8 -0.772 6.163 2.467 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.770 7.163 3.181 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.886 5.581 2.063 1.00 0.32 N ATOM 0 H ASN A 8 -0.206 4.541 -0.427 1.00 0.16 H new ATOM 0 HA ASN A 8 0.882 7.124 0.531 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.440 4.477 1.971 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.329 5.827 2.648 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.790 5.960 2.343 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.842 4.752 1.471 1.00 0.32 H new ATOM 118 N PRO A 9 3.103 6.316 -0.386 1.00 0.18 N ATOM 119 CA PRO A 9 4.406 5.865 -0.854 1.00 0.22 C ATOM 120 C PRO A 9 5.267 5.273 0.257 1.00 0.22 C ATOM 121 O PRO A 9 6.200 4.531 -0.017 1.00 0.34 O ATOM 122 CB PRO A 9 5.049 7.132 -1.430 1.00 0.30 C ATOM 123 CG PRO A 9 4.289 8.257 -0.824 1.00 0.67 C ATOM 124 CD PRO A 9 2.892 7.746 -0.656 1.00 0.29 C ATOM 0 HA PRO A 9 4.310 5.058 -1.581 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.107 7.188 -1.176 1.00 0.30 H new ATOM 0 HB3 PRO A 9 4.981 7.150 -2.518 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.718 8.550 0.134 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.311 9.137 -1.466 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.375 8.242 0.166 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.292 7.905 -1.552 1.00 0.29 H new ATOM 132 N VAL A 10 4.927 5.569 1.508 1.00 0.18 N ATOM 133 CA VAL A 10 5.695 5.060 2.641 1.00 0.25 C ATOM 134 C VAL A 10 5.299 3.625 2.957 1.00 0.25 C ATOM 135 O VAL A 10 6.135 2.786 3.297 1.00 0.34 O ATOM 136 CB VAL A 10 5.502 5.942 3.894 1.00 0.40 C ATOM 137 CG1 VAL A 10 4.120 5.767 4.508 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.592 5.672 4.918 1.00 1.26 C ATOM 0 H VAL A 10 4.131 6.154 1.762 1.00 0.18 H new ATOM 0 HA VAL A 10 6.748 5.087 2.360 1.00 0.25 H new ATOM 0 HB VAL A 10 5.581 6.981 3.574 1.00 0.40 H new ATOM 0 HG11 VAL A 10 4.029 6.406 5.386 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.360 6.043 3.778 1.00 1.22 H new ATOM 0 HG13 VAL A 10 3.981 4.726 4.800 1.00 1.22 H new ATOM 0 HG21 VAL A 10 6.435 6.305 5.792 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.558 4.625 5.218 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.565 5.893 4.480 1.00 1.26 H new ATOM 148 N CYS A 11 4.026 3.337 2.833 1.00 0.25 N ATOM 149 CA CYS A 11 3.558 1.995 3.105 1.00 0.33 C ATOM 150 C CYS A 11 3.908 1.073 1.946 1.00 0.31 C ATOM 151 O CYS A 11 4.381 -0.037 2.157 1.00 0.39 O ATOM 152 CB CYS A 11 2.055 1.954 3.387 1.00 0.46 C ATOM 153 SG CYS A 11 1.504 0.374 4.125 1.00 1.29 S ATOM 0 H CYS A 11 3.304 4.000 2.550 1.00 0.25 H new ATOM 0 HA CYS A 11 4.063 1.648 4.006 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.795 2.772 4.059 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.512 2.122 2.457 1.00 0.46 H new ATOM 158 N ARG A 12 3.728 1.547 0.717 1.00 0.31 N ATOM 159 CA ARG A 12 3.940 0.689 -0.443 1.00 0.38 C ATOM 160 C ARG A 12 5.409 0.412 -0.717 1.00 0.34 C ATOM 161 O ARG A 12 5.750 -0.623 -1.290 1.00 0.45 O ATOM 162 CB ARG A 12 3.260 1.247 -1.687 1.00 0.45 C ATOM 163 CG ARG A 12 3.563 2.697 -1.910 1.00 0.43 C ATOM 164 CD ARG A 12 2.743 3.280 -3.047 1.00 0.42 C ATOM 165 NE ARG A 12 2.968 2.575 -4.305 1.00 1.07 N ATOM 166 CZ ARG A 12 2.568 3.019 -5.495 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.920 4.174 -5.597 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.813 2.303 -6.587 1.00 2.15 N ATOM 0 H ARG A 12 3.441 2.502 0.501 1.00 0.31 H new ATOM 0 HA ARG A 12 3.477 -0.266 -0.194 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.579 0.675 -2.558 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.182 1.115 -1.597 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.362 3.254 -0.995 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.624 2.816 -2.130 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.685 3.234 -2.791 1.00 0.42 H new ATOM 0 HD3 ARG A 12 2.995 4.333 -3.172 1.00 0.42 H new ATOM 0 HE ARG A 12 3.464 1.684 -4.270 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.726 4.726 -4.761 1.00 1.25 H new ATOM 0 HH12 ARG A 12 1.616 4.509 -6.511 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.307 1.414 -6.514 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.507 2.643 -7.499 1.00 2.15 H new ATOM 182 N VAL A 13 6.273 1.315 -0.300 1.00 0.26 N ATOM 183 CA VAL A 13 7.697 1.160 -0.504 1.00 0.30 C ATOM 184 C VAL A 13 8.253 -0.015 0.314 1.00 0.24 C ATOM 185 O VAL A 13 9.083 -0.786 -0.175 1.00 0.40 O ATOM 186 CB VAL A 13 8.411 2.465 -0.120 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.151 2.787 1.329 1.00 1.45 C ATOM 188 CG2 VAL A 13 9.890 2.391 -0.381 1.00 1.52 C ATOM 0 H VAL A 13 6.009 2.172 0.187 1.00 0.26 H new ATOM 0 HA VAL A 13 7.876 0.942 -1.557 1.00 0.30 H new ATOM 0 HB VAL A 13 8.008 3.262 -0.746 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.661 3.714 1.593 1.00 1.45 H new ATOM 0 HG12 VAL A 13 7.079 2.904 1.489 1.00 1.45 H new ATOM 0 HG13 VAL A 13 8.525 1.976 1.955 1.00 1.45 H new ATOM 0 HG21 VAL A 13 10.357 3.334 -0.096 1.00 1.52 H new ATOM 0 HG22 VAL A 13 10.323 1.580 0.205 1.00 1.52 H new ATOM 0 HG23 VAL A 13 10.064 2.206 -1.441 1.00 1.52 H new ATOM 198 N ASN A 14 7.786 -0.163 1.555 1.00 0.21 N ATOM 199 CA ASN A 14 8.279 -1.234 2.421 1.00 0.33 C ATOM 200 C ASN A 14 7.438 -2.497 2.257 1.00 0.35 C ATOM 201 O ASN A 14 7.890 -3.601 2.566 1.00 0.49 O ATOM 202 CB ASN A 14 8.274 -0.800 3.895 1.00 0.52 C ATOM 203 CG ASN A 14 6.887 -0.810 4.509 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.432 -1.825 5.034 1.00 1.71 O ATOM 205 ND2 ASN A 14 6.205 0.320 4.459 1.00 1.17 N ATOM 0 H ASN A 14 7.077 0.436 1.978 1.00 0.21 H new ATOM 0 HA ASN A 14 9.305 -1.449 2.122 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.923 -1.464 4.466 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.694 0.203 3.975 1.00 0.52 H new ATOM 0 HD21 ASN A 14 5.270 0.370 4.864 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.613 1.143 4.016 1.00 1.17 H new ATOM 212 N ASN A 15 6.217 -2.325 1.774 1.00 0.36 N ATOM 213 CA ASN A 15 5.286 -3.420 1.624 1.00 0.45 C ATOM 214 C ASN A 15 5.728 -4.371 0.512 1.00 0.73 C ATOM 215 O ASN A 15 6.202 -3.954 -0.546 1.00 1.32 O ATOM 216 CB ASN A 15 3.875 -2.861 1.377 1.00 0.82 C ATOM 217 CG ASN A 15 3.269 -3.247 0.046 1.00 1.75 C ATOM 218 OD1 ASN A 15 2.529 -4.218 -0.043 1.00 2.56 O ATOM 219 ND2 ASN A 15 3.590 -2.500 -0.996 1.00 2.27 N ATOM 0 H ASN A 15 5.849 -1.421 1.477 1.00 0.36 H new ATOM 0 HA ASN A 15 5.267 -4.005 2.543 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.217 -3.206 2.175 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.913 -1.774 1.443 1.00 0.82 H new ATOM 0 HD21 ASN A 15 3.217 -2.724 -1.919 1.00 2.27 H new ATOM 0 HD22 ASN A 15 4.210 -1.699 -0.878 1.00 2.27 H new HETATM 226 N HYP A 16 5.580 -5.666 0.780 1.00 1.11 N HETATM 227 CA HYP A 16 6.011 -6.755 -0.125 1.00 1.63 C HETATM 228 C HYP A 16 5.115 -6.926 -1.351 1.00 1.25 C HETATM 229 O HYP A 16 4.675 -8.035 -1.662 1.00 1.46 O HETATM 230 CB HYP A 16 5.899 -7.955 0.778 1.00 2.36 C HETATM 231 CG HYP A 16 5.106 -7.638 2.019 1.00 2.62 C HETATM 232 CD HYP A 16 4.983 -6.150 2.051 1.00 1.70 C HETATM 233 OD1 HYP A 16 5.810 -8.001 3.186 1.00 3.40 O HETATM 0 HD23 HYP A 16 5.506 -5.733 2.912 1.00 1.70 H new HETATM 0 HD22 HYP A 16 3.940 -5.846 2.133 1.00 1.70 H new HETATM 0 HG HYP A 16 4.155 -8.171 1.994 1.00 2.62 H new HETATM 0 HD1 HYP A 16 5.271 -7.782 3.975 1.00 3.40 H new HETATM 0 HB3 HYP A 16 5.422 -8.774 0.239 1.00 2.36 H new HETATM 0 HB2 HYP A 16 6.896 -8.295 1.059 1.00 2.36 H new HETATM 0 HA HYP A 16 6.999 -6.575 -0.549 1.00 1.63 H new ATOM 241 N HIS A 17 4.849 -5.819 -2.029 1.00 1.47 N ATOM 242 CA HIS A 17 4.076 -5.819 -3.275 1.00 1.83 C ATOM 243 C HIS A 17 2.662 -6.361 -3.056 1.00 1.80 C ATOM 244 O HIS A 17 2.152 -7.156 -3.850 1.00 2.36 O ATOM 245 CB HIS A 17 4.790 -6.631 -4.366 1.00 2.49 C ATOM 246 CG HIS A 17 6.133 -6.087 -4.755 1.00 3.06 C ATOM 247 ND1 HIS A 17 7.316 -6.737 -4.481 1.00 3.61 N ATOM 248 CD2 HIS A 17 6.477 -4.954 -5.413 1.00 3.81 C ATOM 249 CE1 HIS A 17 8.325 -6.028 -4.950 1.00 4.43 C ATOM 250 NE2 HIS A 17 7.846 -4.940 -5.521 1.00 4.56 N ATOM 0 H HIS A 17 5.160 -4.893 -1.736 1.00 1.47 H new ATOM 0 HA HIS A 17 3.996 -4.784 -3.606 1.00 1.83 H new ATOM 0 HB2 HIS A 17 4.912 -7.657 -4.019 1.00 2.49 H new ATOM 0 HB3 HIS A 17 4.155 -6.668 -5.251 1.00 2.49 H new ATOM 0 HD2 HIS A 17 5.799 -4.200 -5.785 1.00 3.81 H new ATOM 0 HE1 HIS A 17 9.369 -6.294 -4.878 1.00 4.43 H new ATOM 0 HE2 HIS A 17 8.400 -4.210 -5.968 1.00 4.56 H new ATOM 259 N VAL A 18 2.045 -5.937 -1.966 1.00 1.42 N ATOM 260 CA VAL A 18 0.662 -6.290 -1.668 1.00 1.64 C ATOM 261 C VAL A 18 -0.239 -5.122 -2.041 1.00 1.68 C ATOM 262 O VAL A 18 -1.316 -5.294 -2.618 1.00 2.19 O ATOM 263 CB VAL A 18 0.470 -6.607 -0.170 1.00 1.79 C ATOM 264 CG1 VAL A 18 -0.862 -7.294 0.071 1.00 2.51 C ATOM 265 CG2 VAL A 18 1.620 -7.448 0.359 1.00 2.52 C ATOM 0 H VAL A 18 2.484 -5.341 -1.264 1.00 1.42 H new ATOM 0 HA VAL A 18 0.406 -7.179 -2.244 1.00 1.64 H new ATOM 0 HB VAL A 18 0.466 -5.664 0.376 1.00 1.79 H new ATOM 0 HG11 VAL A 18 -0.974 -7.507 1.134 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -1.672 -6.642 -0.256 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -0.897 -8.227 -0.492 1.00 2.51 H new ATOM 0 HG21 VAL A 18 1.461 -7.658 1.417 1.00 2.52 H new ATOM 0 HG22 VAL A 18 1.669 -8.386 -0.194 1.00 2.52 H new ATOM 0 HG23 VAL A 18 2.556 -6.904 0.234 1.00 2.52 H new ATOM 275 N CYS A 19 0.226 -3.933 -1.693 1.00 1.57 N ATOM 276 CA CYS A 19 -0.433 -2.690 -2.047 1.00 1.91 C ATOM 277 C CYS A 19 0.613 -1.583 -2.055 1.00 2.65 C ATOM 278 O CYS A 19 0.678 -0.811 -1.080 1.00 3.17 O ATOM 279 CB CYS A 19 -1.556 -2.375 -1.051 1.00 1.69 C ATOM 280 SG CYS A 19 -2.595 -0.931 -1.478 1.00 1.79 S ATOM 281 OXT CYS A 19 1.409 -1.541 -3.018 1.00 3.23 O ATOM 0 H CYS A 19 1.081 -3.804 -1.151 1.00 1.57 H new ATOM 0 HA CYS A 19 -0.887 -2.774 -3.034 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -2.198 -3.251 -0.964 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -1.112 -2.206 -0.070 1.00 1.69 H new TER 286 CYS A 19