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+ 179:sc= -0.285 (180deg=-0.306) USER MOD Single : A 7 SER OG : rot -44:sc= 0.367 USER MOD Single : A 8 ASN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.603 X(o=-0.6,f=-0.27) USER MOD Single : A 15 ASN : amide:sc= -3.6 K(o=-3.6,f=-7.6!) USER MOD Single : A 16 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.333 X(o=-0.33,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.705 -4.588 -2.766 1.00 5.13 N ATOM 2 CA ILE A 1 -10.598 -3.771 -3.304 1.00 4.66 C ATOM 3 C ILE A 1 -9.365 -3.882 -2.416 1.00 3.80 C ATOM 4 O ILE A 1 -9.459 -3.827 -1.187 1.00 3.95 O ATOM 5 CB ILE A 1 -10.997 -2.283 -3.443 1.00 5.34 C ATOM 6 CG1 ILE A 1 -11.496 -1.728 -2.105 1.00 5.94 C ATOM 7 CG2 ILE A 1 -12.059 -2.123 -4.522 1.00 5.84 C ATOM 8 CD1 ILE A 1 -11.777 -0.241 -2.121 1.00 6.78 C ATOM 0 H1 ILE A 1 -12.541 -4.485 -3.376 1.00 5.13 H new ATOM 0 H2 ILE A 1 -11.417 -5.587 -2.738 1.00 5.13 H new ATOM 0 H3 ILE A 1 -11.937 -4.268 -1.804 1.00 5.13 H new ATOM 0 HA ILE A 1 -10.369 -4.160 -4.296 1.00 4.66 H new ATOM 0 HB ILE A 1 -10.115 -1.713 -3.736 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -12.406 -2.256 -1.821 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -10.753 -1.938 -1.336 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -12.332 -1.071 -4.611 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -11.666 -2.478 -5.475 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -12.941 -2.705 -4.254 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -12.126 0.074 -1.138 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -10.864 0.299 -2.372 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -12.544 -0.024 -2.865 1.00 6.78 H new ATOM 22 N ARG A 2 -8.215 -4.058 -3.040 1.00 3.36 N ATOM 23 CA ARG A 2 -6.961 -4.171 -2.327 1.00 2.87 C ATOM 24 C ARG A 2 -6.071 -2.969 -2.632 1.00 2.12 C ATOM 25 O ARG A 2 -5.035 -3.094 -3.294 1.00 2.54 O ATOM 26 CB ARG A 2 -6.254 -5.477 -2.700 1.00 3.67 C ATOM 27 CG ARG A 2 -7.057 -6.720 -2.354 1.00 4.38 C ATOM 28 CD ARG A 2 -6.306 -7.991 -2.706 1.00 5.27 C ATOM 29 NE ARG A 2 -7.062 -9.186 -2.336 1.00 5.85 N ATOM 30 CZ ARG A 2 -6.507 -10.342 -1.974 1.00 6.71 C ATOM 31 NH1 ARG A 2 -5.185 -10.481 -1.967 1.00 7.08 N ATOM 32 NH2 ARG A 2 -7.279 -11.365 -1.629 1.00 7.47 N ATOM 0 H ARG A 2 -8.126 -4.126 -4.054 1.00 3.36 H new ATOM 0 HA ARG A 2 -7.165 -4.185 -1.256 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -6.045 -5.475 -3.770 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -5.293 -5.520 -2.187 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -7.289 -6.718 -1.289 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -8.007 -6.699 -2.888 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -6.100 -8.007 -3.776 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -5.343 -7.997 -2.196 1.00 5.27 H new ATOM 0 HE ARG A 2 -8.080 -9.131 -2.356 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -4.589 -9.700 -2.240 1.00 7.08 H new ATOM 0 HH12 ARG A 2 -4.767 -11.369 -1.689 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -8.294 -11.265 -1.641 1.00 7.47 H new ATOM 0 HH22 ARG A 2 -6.857 -12.251 -1.351 1.00 7.47 H new ATOM 46 N ASP A 3 -6.489 -1.805 -2.151 1.00 1.60 N ATOM 47 CA ASP A 3 -5.778 -0.561 -2.417 1.00 1.40 C ATOM 48 C ASP A 3 -5.962 0.404 -1.255 1.00 0.92 C ATOM 49 O ASP A 3 -6.799 1.307 -1.299 1.00 1.08 O ATOM 50 CB ASP A 3 -6.303 0.076 -3.700 1.00 2.20 C ATOM 51 CG ASP A 3 -5.385 1.146 -4.263 1.00 3.14 C ATOM 52 OD1 ASP A 3 -5.380 2.270 -3.720 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.659 0.875 -5.240 1.00 3.65 O ATOM 0 H ASP A 3 -7.321 -1.697 -1.572 1.00 1.60 H new ATOM 0 HA ASP A 3 -4.717 -0.782 -2.534 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -6.445 -0.701 -4.451 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -7.282 0.514 -3.505 1.00 2.20 H new ATOM 58 N GLU A 4 -5.200 0.187 -0.204 1.00 0.75 N ATOM 59 CA GLU A 4 -5.266 1.044 0.975 1.00 0.68 C ATOM 60 C GLU A 4 -3.957 1.808 1.166 1.00 0.52 C ATOM 61 O GLU A 4 -3.954 3.017 1.390 1.00 0.55 O ATOM 62 CB GLU A 4 -5.606 0.231 2.234 1.00 1.18 C ATOM 63 CG GLU A 4 -4.624 -0.892 2.544 1.00 1.84 C ATOM 64 CD GLU A 4 -4.930 -1.584 3.855 1.00 2.45 C ATOM 65 OE1 GLU A 4 -4.432 -1.125 4.905 1.00 2.93 O ATOM 66 OE2 GLU A 4 -5.664 -2.598 3.846 1.00 2.94 O ATOM 0 H GLU A 4 -4.525 -0.575 -0.136 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.065 1.768 0.815 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.647 0.907 3.088 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -6.602 -0.196 2.118 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -4.647 -1.624 1.737 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -3.613 -0.487 2.578 1.00 1.84 H new ATOM 73 N CYS A 5 -2.849 1.100 1.052 1.00 0.49 N ATOM 74 CA CYS A 5 -1.538 1.683 1.241 1.00 0.48 C ATOM 75 C CYS A 5 -0.953 2.166 -0.077 1.00 0.36 C ATOM 76 O CYS A 5 0.100 2.792 -0.103 1.00 0.39 O ATOM 77 CB CYS A 5 -0.605 0.661 1.876 1.00 0.63 C ATOM 78 SG CYS A 5 -0.584 0.686 3.694 1.00 1.15 S ATOM 0 H CYS A 5 -2.835 0.105 0.826 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.642 2.544 1.901 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.897 -0.335 1.542 1.00 0.63 H new ATOM 0 HB3 CYS A 5 0.407 0.836 1.511 1.00 0.63 H new ATOM 83 N CYS A 6 -1.631 1.861 -1.169 1.00 0.32 N ATOM 84 CA CYS A 6 -1.131 2.176 -2.495 1.00 0.36 C ATOM 85 C CYS A 6 -1.092 3.684 -2.734 1.00 0.27 C ATOM 86 O CYS A 6 -0.296 4.169 -3.535 1.00 0.38 O ATOM 87 CB CYS A 6 -2.012 1.495 -3.530 1.00 0.47 C ATOM 88 SG CYS A 6 -2.223 -0.299 -3.267 1.00 1.33 S ATOM 0 H CYS A 6 -2.537 1.392 -1.163 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.108 1.809 -2.582 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.993 1.970 -3.525 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -1.584 1.658 -4.519 1.00 0.47 H new ATOM 93 N SER A 7 -1.934 4.420 -2.021 1.00 0.20 N ATOM 94 CA SER A 7 -1.948 5.873 -2.109 1.00 0.28 C ATOM 95 C SER A 7 -0.996 6.455 -1.066 1.00 0.27 C ATOM 96 O SER A 7 -1.023 7.646 -0.755 1.00 0.47 O ATOM 97 CB SER A 7 -3.373 6.399 -1.898 1.00 0.39 C ATOM 98 OG SER A 7 -3.466 7.785 -2.186 1.00 1.24 O ATOM 0 H SER A 7 -2.619 4.032 -1.373 1.00 0.20 H new ATOM 0 HA SER A 7 -1.615 6.181 -3.100 1.00 0.28 H new ATOM 0 HB2 SER A 7 -4.063 5.847 -2.536 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.679 6.220 -0.867 1.00 0.39 H new ATOM 0 HG SER A 7 -2.704 8.254 -1.787 1.00 1.24 H new ATOM 104 N ASN A 8 -0.155 5.587 -0.527 1.00 0.16 N ATOM 105 CA ASN A 8 0.797 5.954 0.503 1.00 0.16 C ATOM 106 C ASN A 8 2.171 5.446 0.111 1.00 0.14 C ATOM 107 O ASN A 8 2.503 4.289 0.378 1.00 0.18 O ATOM 108 CB ASN A 8 0.402 5.323 1.834 1.00 0.19 C ATOM 109 CG ASN A 8 -0.961 5.766 2.313 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.988 5.088 1.839 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -1.089 6.711 3.089 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.115 4.604 -0.795 1.00 0.16 H new ATOM 0 HA ASN A 8 0.807 7.039 0.607 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.411 4.238 1.733 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.147 5.579 2.587 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -0.265 7.206 3.430 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.019 7.000 3.392 1.00 0.32 H new ATOM 118 N PRO A 9 2.990 6.286 -0.528 1.00 0.18 N ATOM 119 CA PRO A 9 4.298 5.872 -1.031 1.00 0.22 C ATOM 120 C PRO A 9 5.225 5.370 0.073 1.00 0.22 C ATOM 121 O PRO A 9 6.219 4.707 -0.202 1.00 0.34 O ATOM 122 CB PRO A 9 4.858 7.141 -1.683 1.00 0.30 C ATOM 123 CG PRO A 9 4.094 8.257 -1.065 1.00 0.67 C ATOM 124 CD PRO A 9 2.724 7.708 -0.812 1.00 0.29 C ATOM 0 HA PRO A 9 4.215 5.032 -1.720 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.927 7.243 -1.496 1.00 0.30 H new ATOM 0 HB3 PRO A 9 4.724 7.122 -2.765 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.562 8.588 -0.138 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.055 9.121 -1.728 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.238 8.204 0.028 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.072 7.833 -1.677 1.00 0.29 H new ATOM 132 N VAL A 10 4.893 5.668 1.320 1.00 0.18 N ATOM 133 CA VAL A 10 5.705 5.221 2.444 1.00 0.25 C ATOM 134 C VAL A 10 5.313 3.801 2.852 1.00 0.25 C ATOM 135 O VAL A 10 6.161 2.968 3.171 1.00 0.34 O ATOM 136 CB VAL A 10 5.571 6.173 3.654 1.00 0.40 C ATOM 137 CG1 VAL A 10 6.446 5.712 4.810 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.924 7.599 3.255 1.00 1.26 C ATOM 0 H VAL A 10 4.072 6.214 1.580 1.00 0.18 H new ATOM 0 HA VAL A 10 6.746 5.228 2.122 1.00 0.25 H new ATOM 0 HB VAL A 10 4.533 6.152 3.985 1.00 0.40 H new ATOM 0 HG11 VAL A 10 6.333 6.399 5.648 1.00 1.22 H new ATOM 0 HG12 VAL A 10 6.144 4.711 5.118 1.00 1.22 H new ATOM 0 HG13 VAL A 10 7.489 5.695 4.493 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.824 8.254 4.120 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.951 7.632 2.892 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.250 7.934 2.466 1.00 1.26 H new ATOM 148 N CYS A 11 4.028 3.513 2.818 1.00 0.25 N ATOM 149 CA CYS A 11 3.561 2.187 3.174 1.00 0.33 C ATOM 150 C CYS A 11 3.938 1.182 2.089 1.00 0.31 C ATOM 151 O CYS A 11 4.274 0.036 2.386 1.00 0.39 O ATOM 152 CB CYS A 11 2.045 2.187 3.403 1.00 0.46 C ATOM 153 SG CYS A 11 1.397 0.643 4.131 1.00 1.29 S ATOM 0 H CYS A 11 3.295 4.170 2.551 1.00 0.25 H new ATOM 0 HA CYS A 11 4.045 1.892 4.105 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.788 3.020 4.058 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.545 2.364 2.451 1.00 0.46 H new ATOM 158 N ARG A 12 3.918 1.616 0.828 1.00 0.31 N ATOM 159 CA ARG A 12 4.153 0.697 -0.276 1.00 0.38 C ATOM 160 C ARG A 12 5.625 0.426 -0.554 1.00 0.34 C ATOM 161 O ARG A 12 5.956 -0.542 -1.230 1.00 0.45 O ATOM 162 CB ARG A 12 3.447 1.156 -1.540 1.00 0.45 C ATOM 163 CG ARG A 12 3.716 2.591 -1.866 1.00 0.43 C ATOM 164 CD ARG A 12 2.911 3.047 -3.062 1.00 0.42 C ATOM 165 NE ARG A 12 3.196 2.239 -4.249 1.00 1.07 N ATOM 166 CZ ARG A 12 2.424 2.196 -5.336 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.318 2.931 -5.405 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.768 1.427 -6.360 1.00 2.15 N ATOM 0 H ARG A 12 3.744 2.583 0.553 1.00 0.31 H new ATOM 0 HA ARG A 12 3.725 -0.252 0.046 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.766 0.533 -2.375 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.373 1.010 -1.424 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.473 3.213 -1.004 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.779 2.727 -2.068 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.848 2.988 -2.829 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.133 4.093 -3.272 1.00 0.42 H new ATOM 0 HE ARG A 12 4.043 1.670 -4.245 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.056 3.532 -4.624 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.732 2.894 -6.239 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.621 0.870 -6.315 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.179 1.392 -7.192 1.00 2.15 H new ATOM 182 N VAL A 13 6.511 1.268 -0.064 1.00 0.26 N ATOM 183 CA VAL A 13 7.927 1.018 -0.225 1.00 0.30 C ATOM 184 C VAL A 13 8.382 -0.142 0.655 1.00 0.24 C ATOM 185 O VAL A 13 9.280 -0.897 0.272 1.00 0.40 O ATOM 186 CB VAL A 13 8.768 2.264 0.079 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.709 3.252 -1.073 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.309 2.911 1.364 1.00 1.52 C ATOM 0 H VAL A 13 6.279 2.122 0.443 1.00 0.26 H new ATOM 0 HA VAL A 13 8.083 0.753 -1.271 1.00 0.30 H new ATOM 0 HB VAL A 13 9.806 1.954 0.202 1.00 0.41 H new ATOM 0 HG11 VAL A 13 9.313 4.127 -0.833 1.00 1.45 H new ATOM 0 HG12 VAL A 13 9.095 2.781 -1.977 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.676 3.558 -1.237 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.917 3.793 1.564 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.263 3.204 1.271 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.415 2.203 2.186 1.00 1.52 H new ATOM 198 N ASN A 14 7.770 -0.294 1.833 1.00 0.21 N ATOM 199 CA ASN A 14 8.094 -1.438 2.691 1.00 0.33 C ATOM 200 C ASN A 14 7.662 -2.732 2.022 1.00 0.35 C ATOM 201 O ASN A 14 8.439 -3.679 1.907 1.00 0.49 O ATOM 202 CB ASN A 14 7.401 -1.371 4.058 1.00 0.52 C ATOM 203 CG ASN A 14 7.325 0.018 4.636 1.00 0.90 C ATOM 204 OD1 ASN A 14 8.297 0.533 5.189 1.00 1.71 O ATOM 205 ND2 ASN A 14 6.150 0.612 4.554 1.00 1.17 N ATOM 0 H ASN A 14 7.066 0.342 2.208 1.00 0.21 H new ATOM 0 HA ASN A 14 9.173 -1.407 2.843 1.00 0.33 H new ATOM 0 HB2 ASN A 14 6.391 -1.770 3.962 1.00 0.52 H new ATOM 0 HB3 ASN A 14 7.934 -2.016 4.757 1.00 0.52 H new ATOM 0 HD21 ASN A 14 6.018 1.539 4.959 1.00 1.17 H new ATOM 0 HD22 ASN A 14 5.374 0.145 4.085 1.00 1.17 H new ATOM 212 N ASN A 15 6.414 -2.756 1.583 1.00 0.36 N ATOM 213 CA ASN A 15 5.794 -3.942 1.068 1.00 0.45 C ATOM 214 C ASN A 15 6.173 -4.188 -0.389 1.00 0.73 C ATOM 215 O ASN A 15 6.611 -3.288 -1.103 1.00 1.32 O ATOM 216 CB ASN A 15 4.272 -3.803 1.245 1.00 0.82 C ATOM 217 CG ASN A 15 3.606 -2.777 0.329 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.992 -2.571 -0.814 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.572 -2.136 0.834 1.00 2.27 N ATOM 0 H ASN A 15 5.805 -1.937 1.579 1.00 0.36 H new ATOM 0 HA ASN A 15 6.149 -4.812 1.621 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.811 -4.775 1.072 1.00 0.82 H new ATOM 0 HB3 ASN A 15 4.065 -3.532 2.280 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.072 -1.449 0.269 1.00 2.27 H new ATOM 0 HD22 ASN A 15 2.271 -2.327 1.790 1.00 2.27 H new HETATM 226 N HYP A 16 6.036 -5.436 -0.817 1.00 1.11 N HETATM 227 CA HYP A 16 6.255 -5.841 -2.216 1.00 1.63 C HETATM 228 C HYP A 16 5.060 -5.514 -3.104 1.00 1.25 C HETATM 229 O HYP A 16 4.522 -6.392 -3.781 1.00 1.46 O HETATM 230 CB HYP A 16 6.410 -7.334 -2.070 1.00 2.36 C HETATM 231 CG HYP A 16 5.935 -7.805 -0.719 1.00 2.62 C HETATM 232 CD HYP A 16 5.683 -6.565 0.079 1.00 1.70 C HETATM 233 OD1 HYP A 16 6.946 -8.514 -0.037 1.00 3.40 O HETATM 0 HD23 HYP A 16 6.290 -6.551 0.984 1.00 1.70 H new HETATM 0 HD22 HYP A 16 4.641 -6.506 0.393 1.00 1.70 H new HETATM 0 HG HYP A 16 5.064 -8.449 -0.841 1.00 2.62 H new HETATM 0 HD1 HYP A 16 6.609 -8.805 0.836 1.00 3.40 H new HETATM 0 HB3 HYP A 16 5.844 -7.839 -2.853 1.00 2.36 H new HETATM 0 HB2 HYP A 16 7.456 -7.608 -2.206 1.00 2.36 H new HETATM 0 HA HYP A 16 7.097 -5.333 -2.687 1.00 1.63 H new ATOM 241 N HIS A 17 4.636 -4.253 -3.055 1.00 1.47 N ATOM 242 CA HIS A 17 3.502 -3.757 -3.846 1.00 1.83 C ATOM 243 C HIS A 17 2.180 -4.302 -3.289 1.00 1.80 C ATOM 244 O HIS A 17 1.121 -4.169 -3.904 1.00 2.36 O ATOM 245 CB HIS A 17 3.677 -4.113 -5.336 1.00 2.49 C ATOM 246 CG HIS A 17 2.626 -3.548 -6.248 1.00 3.06 C ATOM 247 ND1 HIS A 17 1.775 -4.335 -6.989 1.00 3.61 N ATOM 248 CD2 HIS A 17 2.300 -2.268 -6.545 1.00 3.81 C ATOM 249 CE1 HIS A 17 0.975 -3.568 -7.703 1.00 4.43 C ATOM 250 NE2 HIS A 17 1.271 -2.308 -7.453 1.00 4.56 N ATOM 0 H HIS A 17 5.067 -3.541 -2.465 1.00 1.47 H new ATOM 0 HA HIS A 17 3.474 -2.670 -3.770 1.00 1.83 H new ATOM 0 HB2 HIS A 17 4.653 -3.759 -5.667 1.00 2.49 H new ATOM 0 HB3 HIS A 17 3.680 -5.198 -5.437 1.00 2.49 H new ATOM 0 HD2 HIS A 17 2.764 -1.380 -6.142 1.00 3.81 H new ATOM 0 HE1 HIS A 17 0.207 -3.914 -8.379 1.00 4.43 H new ATOM 0 HE2 HIS A 17 0.811 -1.497 -7.866 1.00 4.56 H new ATOM 259 N VAL A 18 2.245 -4.876 -2.094 1.00 1.42 N ATOM 260 CA VAL A 18 1.067 -5.430 -1.444 1.00 1.64 C ATOM 261 C VAL A 18 0.484 -4.373 -0.519 1.00 1.68 C ATOM 262 O VAL A 18 0.567 -4.469 0.706 1.00 2.19 O ATOM 263 CB VAL A 18 1.399 -6.712 -0.645 1.00 1.79 C ATOM 264 CG1 VAL A 18 0.132 -7.372 -0.118 1.00 2.51 C ATOM 265 CG2 VAL A 18 2.191 -7.687 -1.503 1.00 2.52 C ATOM 0 H VAL A 18 3.106 -4.969 -1.555 1.00 1.42 H new ATOM 0 HA VAL A 18 0.343 -5.709 -2.210 1.00 1.64 H new ATOM 0 HB VAL A 18 2.011 -6.426 0.210 1.00 1.79 H new ATOM 0 HG11 VAL A 18 0.395 -8.271 0.440 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -0.394 -6.678 0.538 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -0.514 -7.640 -0.954 1.00 2.51 H new ATOM 0 HG21 VAL A 18 2.415 -8.583 -0.924 1.00 2.52 H new ATOM 0 HG22 VAL A 18 1.604 -7.960 -2.380 1.00 2.52 H new ATOM 0 HG23 VAL A 18 3.122 -7.218 -1.821 1.00 2.52 H new ATOM 275 N CYS A 19 -0.069 -3.342 -1.128 1.00 1.57 N ATOM 276 CA CYS A 19 -0.545 -2.189 -0.394 1.00 1.91 C ATOM 277 C CYS A 19 -2.057 -2.241 -0.185 1.00 2.65 C ATOM 278 O CYS A 19 -2.573 -3.336 0.117 1.00 3.17 O ATOM 279 CB CYS A 19 -0.132 -0.920 -1.143 1.00 1.69 C ATOM 280 SG CYS A 19 -0.343 -1.002 -2.955 1.00 1.79 S ATOM 281 OXT CYS A 19 -2.716 -1.186 -0.287 1.00 3.23 O ATOM 0 H CYS A 19 -0.200 -3.281 -2.138 1.00 1.57 H new ATOM 0 HA CYS A 19 -0.094 -2.187 0.598 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -0.715 -0.082 -0.760 1.00 1.69 H new ATOM 0 HB3 CYS A 19 0.914 -0.708 -0.922 1.00 1.69 H new TER 286 CYS A 19