USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 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+ 178:sc= -0.417 (180deg=-0.455) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.547 K(o=0.55,f=-0.15) USER MOD Single : A 14 ASN :FLIP amide:sc= -0.926 F(o=-2.3!,f=-0.93) USER MOD Single : A 15 ASN : amide:sc= -9.03! C(o=-9!,f=-9.9!) USER MOD Single : A 16 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc=-0.00028 X(o=-0.00028,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.238 -6.559 -5.009 1.00 5.13 N ATOM 2 CA ILE A 1 -6.107 -6.058 -4.196 1.00 4.66 C ATOM 3 C ILE A 1 -6.483 -4.747 -3.520 1.00 3.80 C ATOM 4 O ILE A 1 -7.189 -3.926 -4.101 1.00 3.95 O ATOM 5 CB ILE A 1 -4.838 -5.853 -5.055 1.00 5.34 C ATOM 6 CG1 ILE A 1 -5.118 -4.912 -6.232 1.00 5.94 C ATOM 7 CG2 ILE A 1 -4.322 -7.194 -5.557 1.00 5.84 C ATOM 8 CD1 ILE A 1 -3.899 -4.626 -7.082 1.00 6.78 C ATOM 0 H1 ILE A 1 -6.957 -7.436 -5.492 1.00 5.13 H new ATOM 0 H2 ILE A 1 -8.052 -6.750 -4.391 1.00 5.13 H new ATOM 0 H3 ILE A 1 -7.501 -5.843 -5.717 1.00 5.13 H new ATOM 0 HA ILE A 1 -5.889 -6.810 -3.438 1.00 4.66 H new ATOM 0 HB ILE A 1 -4.073 -5.393 -4.430 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -5.894 -5.350 -6.860 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -5.512 -3.971 -5.848 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -3.428 -7.037 -6.161 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -4.078 -7.831 -4.707 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -5.089 -7.675 -6.163 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -4.172 -3.954 -7.895 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -3.129 -4.159 -6.468 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -3.517 -5.559 -7.496 1.00 6.78 H new ATOM 22 N ARG A 2 -6.029 -4.563 -2.286 1.00 3.36 N ATOM 23 CA ARG A 2 -6.345 -3.357 -1.540 1.00 2.87 C ATOM 24 C ARG A 2 -5.457 -2.208 -1.995 1.00 2.12 C ATOM 25 O ARG A 2 -4.234 -2.323 -2.005 1.00 2.54 O ATOM 26 CB ARG A 2 -6.182 -3.581 -0.034 1.00 3.67 C ATOM 27 CG ARG A 2 -7.065 -4.686 0.520 1.00 4.38 C ATOM 28 CD ARG A 2 -6.980 -4.758 2.037 1.00 5.27 C ATOM 29 NE ARG A 2 -5.617 -5.008 2.504 1.00 5.85 N ATOM 30 CZ ARG A 2 -5.160 -4.638 3.700 1.00 6.71 C ATOM 31 NH1 ARG A 2 -5.956 -4.012 4.556 1.00 7.08 N ATOM 32 NH2 ARG A 2 -3.905 -4.899 4.041 1.00 7.47 N ATOM 0 H ARG A 2 -5.444 -5.232 -1.785 1.00 3.36 H new ATOM 0 HA ARG A 2 -7.387 -3.103 -1.736 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -5.140 -3.821 0.178 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -6.408 -2.652 0.489 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -8.098 -4.512 0.220 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -6.765 -5.642 0.092 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -7.342 -3.823 2.464 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -7.637 -5.549 2.399 1.00 5.27 H new ATOM 0 HE ARG A 2 -4.977 -5.495 1.876 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -6.923 -3.812 4.300 1.00 7.08 H new ATOM 0 HH12 ARG A 2 -5.601 -3.731 5.470 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -3.289 -5.383 3.388 1.00 7.47 H new ATOM 0 HH22 ARG A 2 -3.556 -4.616 4.956 1.00 7.47 H new ATOM 46 N ASP A 3 -6.080 -1.099 -2.352 1.00 1.60 N ATOM 47 CA ASP A 3 -5.359 0.045 -2.901 1.00 1.40 C ATOM 48 C ASP A 3 -4.983 1.024 -1.791 1.00 0.92 C ATOM 49 O ASP A 3 -4.590 2.163 -2.044 1.00 1.08 O ATOM 50 CB ASP A 3 -6.228 0.730 -3.963 1.00 2.20 C ATOM 51 CG ASP A 3 -5.471 1.738 -4.805 1.00 3.14 C ATOM 52 OD1 ASP A 3 -5.750 2.952 -4.690 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.612 1.320 -5.607 1.00 3.65 O ATOM 0 H ASP A 3 -7.088 -0.962 -2.273 1.00 1.60 H new ATOM 0 HA ASP A 3 -4.436 -0.300 -3.367 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -6.655 -0.030 -4.617 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -7.061 1.232 -3.471 1.00 2.20 H new ATOM 58 N GLU A 4 -5.073 0.550 -0.557 1.00 0.75 N ATOM 59 CA GLU A 4 -4.840 1.392 0.612 1.00 0.68 C ATOM 60 C GLU A 4 -3.411 1.929 0.648 1.00 0.52 C ATOM 61 O GLU A 4 -3.194 3.135 0.541 1.00 0.55 O ATOM 62 CB GLU A 4 -5.132 0.612 1.894 1.00 1.18 C ATOM 63 CG GLU A 4 -6.586 0.197 2.034 1.00 1.84 C ATOM 64 CD GLU A 4 -7.530 1.383 2.022 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.272 1.549 1.030 1.00 2.93 O ATOM 66 OE2 GLU A 4 -7.527 2.161 3.000 1.00 2.94 O ATOM 0 H GLU A 4 -5.307 -0.418 -0.337 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.517 2.243 0.541 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -4.504 -0.279 1.919 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -4.853 1.222 2.753 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -6.847 -0.480 1.221 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -6.715 -0.357 2.964 1.00 1.84 H new ATOM 73 N CYS A 5 -2.432 1.036 0.749 1.00 0.49 N ATOM 74 CA CYS A 5 -1.043 1.443 0.864 1.00 0.48 C ATOM 75 C CYS A 5 -0.509 1.997 -0.449 1.00 0.36 C ATOM 76 O CYS A 5 0.591 2.533 -0.506 1.00 0.39 O ATOM 77 CB CYS A 5 -0.195 0.272 1.342 1.00 0.63 C ATOM 78 SG CYS A 5 -0.280 0.003 3.140 1.00 1.15 S ATOM 0 H CYS A 5 -2.578 0.027 0.753 1.00 0.49 H new ATOM 0 HA CYS A 5 -0.986 2.245 1.599 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.520 -0.634 0.831 1.00 0.63 H new ATOM 0 HB3 CYS A 5 0.843 0.444 1.057 1.00 0.63 H new ATOM 83 N CYS A 6 -1.303 1.879 -1.496 1.00 0.32 N ATOM 84 CA CYS A 6 -0.950 2.423 -2.786 1.00 0.36 C ATOM 85 C CYS A 6 -0.998 3.948 -2.760 1.00 0.27 C ATOM 86 O CYS A 6 -0.227 4.614 -3.444 1.00 0.38 O ATOM 87 CB CYS A 6 -1.912 1.871 -3.818 1.00 0.47 C ATOM 88 SG CYS A 6 -1.879 0.054 -3.932 1.00 1.33 S ATOM 0 H CYS A 6 -2.206 1.405 -1.473 1.00 0.32 H new ATOM 0 HA CYS A 6 0.069 2.134 -3.043 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.923 2.195 -3.572 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -1.670 2.294 -4.793 1.00 0.47 H new ATOM 93 N SER A 7 -1.888 4.497 -1.940 1.00 0.20 N ATOM 94 CA SER A 7 -1.991 5.941 -1.785 1.00 0.28 C ATOM 95 C SER A 7 -0.990 6.421 -0.744 1.00 0.27 C ATOM 96 O SER A 7 -0.926 7.599 -0.405 1.00 0.47 O ATOM 97 CB SER A 7 -3.408 6.315 -1.366 1.00 0.39 C ATOM 98 OG SER A 7 -4.360 5.724 -2.232 1.00 1.24 O ATOM 0 H SER A 7 -2.547 3.963 -1.374 1.00 0.20 H new ATOM 0 HA SER A 7 -1.766 6.422 -2.737 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.588 5.987 -0.342 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.522 7.399 -1.378 1.00 0.39 H new ATOM 0 HG SER A 7 -5.263 5.975 -1.945 1.00 1.24 H new ATOM 104 N ASN A 8 -0.207 5.478 -0.245 1.00 0.16 N ATOM 105 CA ASN A 8 0.776 5.746 0.784 1.00 0.16 C ATOM 106 C ASN A 8 2.135 5.302 0.304 1.00 0.14 C ATOM 107 O ASN A 8 2.530 4.155 0.521 1.00 0.18 O ATOM 108 CB ASN A 8 0.431 4.981 2.053 1.00 0.19 C ATOM 109 CG ASN A 8 -0.877 5.423 2.664 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.913 6.275 3.549 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.963 4.868 2.168 1.00 0.32 N ATOM 0 H ASN A 8 -0.238 4.504 -0.545 1.00 0.16 H new ATOM 0 HA ASN A 8 0.781 6.815 0.996 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.380 3.916 1.827 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.231 5.115 2.781 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.881 5.142 2.518 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.886 4.164 1.434 1.00 0.32 H new ATOM 118 N PRO A 9 2.871 6.191 -0.359 1.00 0.18 N ATOM 119 CA PRO A 9 4.172 5.862 -0.932 1.00 0.22 C ATOM 120 C PRO A 9 5.149 5.311 0.099 1.00 0.22 C ATOM 121 O PRO A 9 6.120 4.660 -0.257 1.00 0.34 O ATOM 122 CB PRO A 9 4.666 7.200 -1.486 1.00 0.30 C ATOM 123 CG PRO A 9 3.426 7.982 -1.727 1.00 0.67 C ATOM 124 CD PRO A 9 2.495 7.590 -0.623 1.00 0.29 C ATOM 0 HA PRO A 9 4.095 5.077 -1.684 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.323 7.705 -0.778 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.234 7.063 -2.406 1.00 0.30 H new ATOM 0 HG2 PRO A 9 3.627 9.053 -1.711 1.00 0.67 H new ATOM 0 HG3 PRO A 9 2.999 7.752 -2.703 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.627 8.217 0.259 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.451 7.678 -0.924 1.00 0.29 H new ATOM 132 N VAL A 10 4.880 5.550 1.377 1.00 0.18 N ATOM 133 CA VAL A 10 5.753 5.058 2.437 1.00 0.25 C ATOM 134 C VAL A 10 5.395 3.615 2.792 1.00 0.25 C ATOM 135 O VAL A 10 6.255 2.804 3.145 1.00 0.34 O ATOM 136 CB VAL A 10 5.681 5.951 3.697 1.00 0.40 C ATOM 137 CG1 VAL A 10 6.624 5.448 4.780 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.000 7.397 3.345 1.00 1.26 C ATOM 0 H VAL A 10 4.070 6.078 1.703 1.00 0.18 H new ATOM 0 HA VAL A 10 6.777 5.092 2.064 1.00 0.25 H new ATOM 0 HB VAL A 10 4.664 5.902 4.085 1.00 0.40 H new ATOM 0 HG11 VAL A 10 6.552 6.095 5.654 1.00 1.22 H new ATOM 0 HG12 VAL A 10 6.349 4.431 5.058 1.00 1.22 H new ATOM 0 HG13 VAL A 10 7.647 5.457 4.405 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.945 8.011 4.244 1.00 1.26 H new ATOM 0 HG22 VAL A 10 7.005 7.456 2.926 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.280 7.761 2.612 1.00 1.26 H new ATOM 148 N CYS A 11 4.124 3.279 2.671 1.00 0.25 N ATOM 149 CA CYS A 11 3.700 1.918 2.925 1.00 0.33 C ATOM 150 C CYS A 11 4.094 1.031 1.754 1.00 0.31 C ATOM 151 O CYS A 11 4.638 -0.053 1.948 1.00 0.39 O ATOM 152 CB CYS A 11 2.190 1.824 3.174 1.00 0.46 C ATOM 153 SG CYS A 11 1.649 0.177 3.756 1.00 1.29 S ATOM 0 H CYS A 11 3.378 3.921 2.402 1.00 0.25 H new ATOM 0 HA CYS A 11 4.201 1.576 3.831 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.904 2.574 3.912 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.662 2.067 2.252 1.00 0.46 H new ATOM 158 N ARG A 12 3.881 1.517 0.533 1.00 0.31 N ATOM 159 CA ARG A 12 4.063 0.680 -0.647 1.00 0.38 C ATOM 160 C ARG A 12 5.521 0.395 -0.968 1.00 0.34 C ATOM 161 O ARG A 12 5.828 -0.528 -1.721 1.00 0.45 O ATOM 162 CB ARG A 12 3.334 1.245 -1.856 1.00 0.45 C ATOM 163 CG ARG A 12 3.698 2.665 -2.155 1.00 0.43 C ATOM 164 CD ARG A 12 2.801 3.252 -3.232 1.00 0.42 C ATOM 165 NE ARG A 12 2.725 2.387 -4.412 1.00 1.07 N ATOM 166 CZ ARG A 12 1.985 2.650 -5.492 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.282 3.774 -5.571 1.00 1.25 N ATOM 168 NH2 ARG A 12 1.951 1.783 -6.494 1.00 2.15 N ATOM 0 H ARG A 12 3.586 2.474 0.337 1.00 0.31 H new ATOM 0 HA ARG A 12 3.613 -0.281 -0.397 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.557 0.629 -2.727 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.259 1.180 -1.687 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.617 3.262 -1.247 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.738 2.715 -2.478 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.800 3.403 -2.828 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.178 4.232 -3.524 1.00 0.42 H new ATOM 0 HE ARG A 12 3.274 1.527 -4.408 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.305 4.445 -4.803 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.720 3.967 -6.400 1.00 1.25 H new ATOM 0 HH21 ARG A 12 2.489 0.918 -6.439 1.00 2.15 H new ATOM 0 HH22 ARG A 12 1.387 1.981 -7.320 1.00 2.15 H new ATOM 182 N VAL A 13 6.412 1.181 -0.411 1.00 0.26 N ATOM 183 CA VAL A 13 7.828 0.936 -0.563 1.00 0.30 C ATOM 184 C VAL A 13 8.323 -0.111 0.434 1.00 0.24 C ATOM 185 O VAL A 13 9.227 -0.887 0.124 1.00 0.40 O ATOM 186 CB VAL A 13 8.625 2.231 -0.376 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.455 3.146 -1.578 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.194 2.924 0.899 1.00 1.52 C ATOM 0 H VAL A 13 6.181 1.999 0.154 1.00 0.26 H new ATOM 0 HA VAL A 13 7.984 0.557 -1.573 1.00 0.30 H new ATOM 0 HB VAL A 13 9.683 1.983 -0.295 1.00 0.41 H new ATOM 0 HG11 VAL A 13 9.029 4.060 -1.424 1.00 1.45 H new ATOM 0 HG12 VAL A 13 8.813 2.639 -2.474 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.401 3.396 -1.699 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.766 3.844 1.024 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.132 3.162 0.843 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.374 2.266 1.749 1.00 1.52 H new ATOM 198 N ASN A 14 7.729 -0.143 1.626 1.00 0.21 N ATOM 199 CA ASN A 14 8.201 -1.054 2.664 1.00 0.33 C ATOM 200 C ASN A 14 7.496 -2.406 2.584 1.00 0.35 C ATOM 201 O ASN A 14 8.099 -3.439 2.878 1.00 0.49 O ATOM 202 CB ASN A 14 8.029 -0.441 4.066 1.00 0.52 C ATOM 203 CG ASN A 14 6.717 -0.808 4.741 1.00 0.90 C ATOM 204 OD1 ASN A 14 5.697 0.003 4.541 1.00 1.71 O flip ATOM 205 ND2 ASN A 14 6.626 -1.811 5.446 1.00 1.17 N flip ATOM 0 H ASN A 14 6.935 0.440 1.893 1.00 0.21 H new ATOM 0 HA ASN A 14 9.265 -1.216 2.490 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.855 -0.766 4.698 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.095 0.644 3.988 1.00 0.52 H new ATOM 0 HD21 ASN A 14 7.436 -2.416 5.579 1.00 1.17 H new ATOM 0 HD22 ASN A 14 5.740 -2.038 5.898 1.00 1.17 H new ATOM 212 N ASN A 15 6.228 -2.399 2.181 1.00 0.36 N ATOM 213 CA ASN A 15 5.434 -3.601 2.110 1.00 0.45 C ATOM 214 C ASN A 15 5.972 -4.569 1.068 1.00 0.73 C ATOM 215 O ASN A 15 6.649 -4.174 0.119 1.00 1.32 O ATOM 216 CB ASN A 15 3.962 -3.233 1.838 1.00 0.82 C ATOM 217 CG ASN A 15 3.683 -2.529 0.501 1.00 1.75 C ATOM 218 OD1 ASN A 15 2.747 -1.739 0.405 1.00 2.56 O ATOM 219 ND2 ASN A 15 4.462 -2.801 -0.536 1.00 2.27 N ATOM 0 H ASN A 15 5.731 -1.555 1.897 1.00 0.36 H new ATOM 0 HA ASN A 15 5.494 -4.115 3.069 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.366 -4.145 1.878 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.613 -2.589 2.645 1.00 0.82 H new ATOM 0 HD21 ASN A 15 4.290 -2.351 -1.435 1.00 2.27 H new ATOM 0 HD22 ASN A 15 5.234 -3.460 -0.435 1.00 2.27 H new HETATM 226 N HYP A 16 5.688 -5.846 1.257 1.00 1.11 N HETATM 227 CA HYP A 16 6.116 -6.893 0.323 1.00 1.63 C HETATM 228 C HYP A 16 5.436 -6.760 -1.034 1.00 1.25 C HETATM 229 O HYP A 16 6.042 -6.293 -1.997 1.00 1.46 O HETATM 230 CB HYP A 16 5.692 -8.151 1.047 1.00 2.36 C HETATM 231 CG HYP A 16 4.897 -7.833 2.292 1.00 2.62 C HETATM 232 CD HYP A 16 4.931 -6.347 2.432 1.00 1.70 C HETATM 233 OD1 HYP A 16 5.513 -8.347 3.452 1.00 3.40 O HETATM 0 HD23 HYP A 16 5.415 -6.053 3.363 1.00 1.70 H new HETATM 0 HD22 HYP A 16 3.923 -5.933 2.453 1.00 1.70 H new HETATM 0 HG HYP A 16 3.898 -8.259 2.198 1.00 2.62 H new HETATM 0 HD1 HYP A 16 4.972 -8.121 4.237 1.00 3.40 H new HETATM 0 HB3 HYP A 16 5.093 -8.771 0.380 1.00 2.36 H new HETATM 0 HB2 HYP A 16 6.574 -8.732 1.316 1.00 2.36 H new HETATM 0 HA HYP A 16 7.180 -6.861 0.088 1.00 1.63 H new ATOM 241 N HIS A 17 4.173 -7.154 -1.094 1.00 1.47 N ATOM 242 CA HIS A 17 3.359 -7.000 -2.298 1.00 1.83 C ATOM 243 C HIS A 17 1.901 -6.780 -1.910 1.00 1.80 C ATOM 244 O HIS A 17 0.997 -7.415 -2.456 1.00 2.36 O ATOM 245 CB HIS A 17 3.466 -8.233 -3.212 1.00 2.49 C ATOM 246 CG HIS A 17 4.757 -8.341 -3.970 1.00 3.06 C ATOM 247 ND1 HIS A 17 4.930 -7.831 -5.236 1.00 3.61 N ATOM 248 CD2 HIS A 17 5.935 -8.917 -3.638 1.00 3.81 C ATOM 249 CE1 HIS A 17 6.155 -8.087 -5.649 1.00 4.43 C ATOM 250 NE2 HIS A 17 6.788 -8.746 -4.699 1.00 4.56 N ATOM 0 H HIS A 17 3.681 -7.589 -0.313 1.00 1.47 H new ATOM 0 HA HIS A 17 3.733 -6.136 -2.847 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.340 -9.130 -2.606 1.00 2.49 H new ATOM 0 HB3 HIS A 17 2.642 -8.212 -3.925 1.00 2.49 H new ATOM 0 HD2 HIS A 17 6.162 -9.419 -2.709 1.00 3.81 H new ATOM 0 HE1 HIS A 17 6.570 -7.804 -6.605 1.00 4.43 H new ATOM 0 HE2 HIS A 17 7.753 -9.075 -4.745 1.00 4.56 H new ATOM 259 N VAL A 18 1.673 -5.885 -0.952 1.00 1.42 N ATOM 260 CA VAL A 18 0.329 -5.630 -0.460 1.00 1.64 C ATOM 261 C VAL A 18 -0.340 -4.511 -1.259 1.00 1.68 C ATOM 262 O VAL A 18 -1.462 -4.098 -0.964 1.00 2.19 O ATOM 263 CB VAL A 18 0.339 -5.279 1.045 1.00 1.79 C ATOM 264 CG1 VAL A 18 1.259 -6.215 1.812 1.00 2.51 C ATOM 265 CG2 VAL A 18 0.708 -3.826 1.284 1.00 2.52 C ATOM 0 H VAL A 18 2.401 -5.328 -0.505 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.248 -6.546 -0.592 1.00 1.64 H new ATOM 0 HB VAL A 18 -0.675 -5.417 1.421 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.250 -5.949 2.869 1.00 2.51 H new ATOM 0 HG12 VAL A 18 0.914 -7.242 1.694 1.00 2.51 H new ATOM 0 HG13 VAL A 18 2.274 -6.126 1.424 1.00 2.51 H new ATOM 0 HG21 VAL A 18 0.703 -3.621 2.354 1.00 2.52 H new ATOM 0 HG22 VAL A 18 1.702 -3.632 0.882 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -0.016 -3.180 0.788 1.00 2.52 H new ATOM 275 N CYS A 19 0.368 -4.029 -2.269 1.00 1.57 N ATOM 276 CA CYS A 19 -0.156 -3.029 -3.181 1.00 1.91 C ATOM 277 C CYS A 19 0.177 -3.427 -4.615 1.00 2.65 C ATOM 278 O CYS A 19 -0.637 -4.139 -5.235 1.00 3.17 O ATOM 279 CB CYS A 19 0.415 -1.644 -2.847 1.00 1.69 C ATOM 280 SG CYS A 19 0.098 -0.364 -4.111 1.00 1.79 S ATOM 281 OXT CYS A 19 1.267 -3.060 -5.107 1.00 3.23 O ATOM 0 H CYS A 19 1.323 -4.322 -2.478 1.00 1.57 H new ATOM 0 HA CYS A 19 -1.239 -2.975 -3.074 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -0.006 -1.311 -1.898 1.00 1.69 H new ATOM 0 HB3 CYS A 19 1.492 -1.735 -2.703 1.00 1.69 H new TER 286 CYS A 19