USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 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+ -159:sc= -0.165 (180deg=-0.752) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.985 K(o=-0.99,f=-2.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00368 X(o=-0.0037,f=-0.23) USER MOD Single : A 15 ASN : amide:sc= 0.266 K(o=0.27,f=-2.3) USER MOD Single : A 16 HYP OD1 : rot 37:sc= 1.27 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.599 3.506 -6.860 1.00 5.52 N ATOM 2 CA ILE A 1 4.850 2.467 -6.124 1.00 4.76 C ATOM 3 C ILE A 1 5.774 1.777 -5.125 1.00 4.28 C ATOM 4 O ILE A 1 6.960 1.597 -5.394 1.00 4.66 O ATOM 5 CB ILE A 1 4.270 1.411 -7.092 1.00 4.92 C ATOM 6 CG1 ILE A 1 3.494 2.096 -8.223 1.00 5.29 C ATOM 7 CG2 ILE A 1 3.369 0.437 -6.347 1.00 5.46 C ATOM 8 CD1 ILE A 1 2.943 1.134 -9.255 1.00 5.64 C ATOM 0 H1 ILE A 1 4.932 4.196 -7.262 1.00 5.52 H new ATOM 0 H2 ILE A 1 6.249 3.991 -6.210 1.00 5.52 H new ATOM 0 H3 ILE A 1 6.143 3.063 -7.628 1.00 5.52 H new ATOM 0 HA ILE A 1 4.026 2.950 -5.599 1.00 4.76 H new ATOM 0 HB ILE A 1 5.098 0.850 -7.525 1.00 4.92 H new ATOM 0 HG12 ILE A 1 2.669 2.665 -7.793 1.00 5.29 H new ATOM 0 HG13 ILE A 1 4.150 2.811 -8.720 1.00 5.29 H new ATOM 0 HG21 ILE A 1 2.971 -0.298 -7.046 1.00 5.46 H new ATOM 0 HG22 ILE A 1 3.944 -0.072 -5.574 1.00 5.46 H new ATOM 0 HG23 ILE A 1 2.545 0.983 -5.886 1.00 5.46 H new ATOM 0 HD11 ILE A 1 2.407 1.692 -10.023 1.00 5.64 H new ATOM 0 HD12 ILE A 1 3.764 0.583 -9.714 1.00 5.64 H new ATOM 0 HD13 ILE A 1 2.261 0.434 -8.772 1.00 5.64 H new ATOM 22 N ARG A 2 5.237 1.414 -3.966 1.00 3.61 N ATOM 23 CA ARG A 2 6.011 0.696 -2.963 1.00 3.19 C ATOM 24 C ARG A 2 5.865 -0.804 -3.171 1.00 2.62 C ATOM 25 O ARG A 2 4.844 -1.269 -3.677 1.00 2.55 O ATOM 26 CB ARG A 2 5.563 1.036 -1.536 1.00 2.96 C ATOM 27 CG ARG A 2 5.825 2.470 -1.093 1.00 3.63 C ATOM 28 CD ARG A 2 4.784 3.439 -1.627 1.00 4.28 C ATOM 29 NE ARG A 2 4.877 4.743 -0.972 1.00 4.45 N ATOM 30 CZ ARG A 2 4.048 5.758 -1.199 1.00 5.13 C ATOM 31 NH1 ARG A 2 3.056 5.635 -2.075 1.00 5.70 N ATOM 32 NH2 ARG A 2 4.209 6.898 -0.546 1.00 5.55 N ATOM 0 H ARG A 2 4.271 1.605 -3.699 1.00 3.61 H new ATOM 0 HA ARG A 2 7.050 1.003 -3.082 1.00 3.19 H new ATOM 0 HB2 ARG A 2 4.495 0.837 -1.452 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.068 0.362 -0.844 1.00 2.96 H new ATOM 0 HG2 ARG A 2 5.835 2.515 -0.004 1.00 3.63 H new ATOM 0 HG3 ARG A 2 6.813 2.778 -1.434 1.00 3.63 H new ATOM 0 HD2 ARG A 2 4.917 3.561 -2.702 1.00 4.28 H new ATOM 0 HD3 ARG A 2 3.788 3.024 -1.474 1.00 4.28 H new ATOM 0 HE ARG A 2 5.628 4.884 -0.296 1.00 4.45 H new ATOM 0 HH11 ARG A 2 2.926 4.758 -2.579 1.00 5.70 H new ATOM 0 HH12 ARG A 2 2.424 6.418 -2.244 1.00 5.70 H new ATOM 0 HH21 ARG A 2 4.967 6.996 0.129 1.00 5.55 H new ATOM 0 HH22 ARG A 2 3.575 7.678 -0.718 1.00 5.55 H new ATOM 46 N ASP A 3 6.877 -1.552 -2.764 1.00 2.41 N ATOM 47 CA ASP A 3 6.834 -3.010 -2.856 1.00 1.97 C ATOM 48 C ASP A 3 6.587 -3.597 -1.484 1.00 1.47 C ATOM 49 O ASP A 3 6.551 -4.807 -1.273 1.00 1.52 O ATOM 50 CB ASP A 3 8.127 -3.562 -3.467 1.00 2.23 C ATOM 51 CG ASP A 3 8.093 -5.066 -3.648 1.00 2.54 C ATOM 52 OD1 ASP A 3 7.297 -5.551 -4.477 1.00 2.56 O ATOM 53 OD2 ASP A 3 8.867 -5.774 -2.967 1.00 2.93 O ATOM 0 H ASP A 3 7.739 -1.179 -2.367 1.00 2.41 H new ATOM 0 HA ASP A 3 6.015 -3.298 -3.515 1.00 1.97 H new ATOM 0 HB2 ASP A 3 8.299 -3.088 -4.433 1.00 2.23 H new ATOM 0 HB3 ASP A 3 8.969 -3.296 -2.827 1.00 2.23 H new ATOM 58 N GLU A 4 6.394 -2.693 -0.568 1.00 1.25 N ATOM 59 CA GLU A 4 6.052 -3.012 0.801 1.00 0.88 C ATOM 60 C GLU A 4 4.649 -2.519 1.085 1.00 0.63 C ATOM 61 O GLU A 4 4.281 -2.234 2.220 1.00 0.55 O ATOM 62 CB GLU A 4 7.034 -2.359 1.754 1.00 1.18 C ATOM 63 CG GLU A 4 8.384 -3.049 1.806 1.00 1.47 C ATOM 64 CD GLU A 4 8.288 -4.460 2.343 1.00 2.33 C ATOM 65 OE1 GLU A 4 8.485 -4.648 3.560 1.00 2.66 O ATOM 66 OE2 GLU A 4 8.009 -5.389 1.556 1.00 3.19 O ATOM 0 H GLU A 4 6.470 -1.692 -0.748 1.00 1.25 H new ATOM 0 HA GLU A 4 6.099 -4.091 0.945 1.00 0.88 H new ATOM 0 HB2 GLU A 4 7.178 -1.320 1.458 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.603 -2.348 2.755 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.816 -3.072 0.806 1.00 1.47 H new ATOM 0 HG3 GLU A 4 9.062 -2.469 2.433 1.00 1.47 H new ATOM 73 N CYS A 5 3.884 -2.432 0.017 1.00 0.67 N ATOM 74 CA CYS A 5 2.563 -1.817 0.021 1.00 0.59 C ATOM 75 C CYS A 5 1.643 -2.431 1.073 1.00 0.48 C ATOM 76 O CYS A 5 0.775 -1.752 1.616 1.00 0.51 O ATOM 77 CB CYS A 5 1.932 -1.949 -1.363 1.00 0.74 C ATOM 78 SG CYS A 5 0.575 -0.776 -1.665 1.00 1.22 S ATOM 0 H CYS A 5 4.163 -2.791 -0.896 1.00 0.67 H new ATOM 0 HA CYS A 5 2.689 -0.765 0.275 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.703 -1.801 -2.119 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.556 -2.965 -1.485 1.00 0.74 H new ATOM 83 N CYS A 6 1.852 -3.703 1.374 1.00 0.47 N ATOM 84 CA CYS A 6 1.026 -4.404 2.345 1.00 0.51 C ATOM 85 C CYS A 6 1.312 -3.872 3.740 1.00 0.37 C ATOM 86 O CYS A 6 0.425 -3.783 4.587 1.00 0.47 O ATOM 87 CB CYS A 6 1.284 -5.909 2.287 1.00 0.67 C ATOM 88 SG CYS A 6 0.178 -6.891 3.351 1.00 0.93 S ATOM 0 H CYS A 6 2.589 -4.273 0.958 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.023 -4.230 2.104 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.174 -6.247 1.256 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.317 -6.102 2.578 1.00 0.67 H new ATOM 93 N SER A 7 2.557 -3.498 3.959 1.00 0.26 N ATOM 94 CA SER A 7 2.959 -2.871 5.196 1.00 0.30 C ATOM 95 C SER A 7 2.564 -1.413 5.215 1.00 0.25 C ATOM 96 O SER A 7 2.062 -0.905 6.215 1.00 0.36 O ATOM 97 CB SER A 7 4.466 -2.951 5.359 1.00 0.42 C ATOM 98 OG SER A 7 4.866 -4.198 5.898 1.00 1.13 O ATOM 0 H SER A 7 3.313 -3.621 3.286 1.00 0.26 H new ATOM 0 HA SER A 7 2.459 -3.398 6.009 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.946 -2.801 4.392 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.805 -2.146 6.011 1.00 0.42 H new ATOM 0 HG SER A 7 5.842 -4.217 5.989 1.00 1.13 H new ATOM 104 N ASN A 8 2.770 -0.761 4.084 1.00 0.17 N ATOM 105 CA ASN A 8 2.767 0.666 4.017 1.00 0.19 C ATOM 106 C ASN A 8 1.354 1.234 4.071 1.00 0.15 C ATOM 107 O ASN A 8 0.614 1.144 3.090 1.00 0.13 O ATOM 108 CB ASN A 8 3.426 1.081 2.711 1.00 0.28 C ATOM 109 CG ASN A 8 4.923 0.829 2.671 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.475 0.528 1.616 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.589 0.969 3.805 1.00 1.48 N ATOM 0 H ASN A 8 2.944 -1.220 3.190 1.00 0.17 H new ATOM 0 HA ASN A 8 3.311 1.057 4.877 1.00 0.19 H new ATOM 0 HB2 ASN A 8 2.954 0.541 1.890 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.241 2.142 2.543 1.00 0.28 H new ATOM 0 HD21 ASN A 8 6.599 0.826 3.824 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.093 1.220 4.660 1.00 1.48 H new ATOM 118 N PRO A 9 0.963 1.851 5.200 1.00 0.21 N ATOM 119 CA PRO A 9 -0.370 2.437 5.370 1.00 0.25 C ATOM 120 C PRO A 9 -0.652 3.524 4.342 1.00 0.22 C ATOM 121 O PRO A 9 -1.798 3.758 3.961 1.00 0.26 O ATOM 122 CB PRO A 9 -0.297 3.041 6.773 1.00 0.36 C ATOM 123 CG PRO A 9 0.740 2.259 7.458 1.00 0.76 C ATOM 124 CD PRO A 9 1.777 2.035 6.411 1.00 0.32 C ATOM 0 HA PRO A 9 -1.167 1.705 5.240 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.037 4.099 6.736 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.255 2.966 7.287 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.147 2.799 8.313 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.344 1.316 7.835 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.454 2.884 6.321 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.390 1.160 6.626 1.00 0.32 H new ATOM 132 N ALA A 10 0.410 4.174 3.886 1.00 0.23 N ATOM 133 CA ALA A 10 0.285 5.231 2.897 1.00 0.28 C ATOM 134 C ALA A 10 0.167 4.664 1.488 1.00 0.20 C ATOM 135 O ALA A 10 -0.238 5.366 0.565 1.00 0.22 O ATOM 136 CB ALA A 10 1.464 6.185 2.982 1.00 0.41 C ATOM 0 H ALA A 10 1.367 3.987 4.186 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.630 5.781 3.117 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.352 6.969 2.233 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.499 6.633 3.975 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.389 5.638 2.799 1.00 0.41 H new ATOM 142 N CYS A 11 0.505 3.392 1.315 1.00 0.16 N ATOM 143 CA CYS A 11 0.436 2.787 0.005 1.00 0.19 C ATOM 144 C CYS A 11 -0.928 2.199 -0.070 1.00 0.16 C ATOM 145 O CYS A 11 -1.685 2.371 -1.025 1.00 0.21 O ATOM 146 CB CYS A 11 1.501 1.709 -0.182 1.00 0.27 C ATOM 147 SG CYS A 11 1.541 0.998 -1.860 1.00 0.58 S ATOM 0 H CYS A 11 0.825 2.772 2.059 1.00 0.16 H new ATOM 0 HA CYS A 11 0.620 3.519 -0.782 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.479 2.134 0.046 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.325 0.909 0.537 1.00 0.27 H new ATOM 152 N ARG A 12 -1.220 1.533 1.030 1.00 0.16 N ATOM 153 CA ARG A 12 -2.504 1.007 1.334 1.00 0.20 C ATOM 154 C ARG A 12 -3.601 2.054 1.191 1.00 0.16 C ATOM 155 O ARG A 12 -4.739 1.730 0.867 1.00 0.16 O ATOM 156 CB ARG A 12 -2.442 0.485 2.747 1.00 0.26 C ATOM 157 CG ARG A 12 -2.075 -0.981 2.828 1.00 0.41 C ATOM 158 CD ARG A 12 -1.270 -1.282 4.077 1.00 0.64 C ATOM 159 NE ARG A 12 -1.944 -0.833 5.295 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.713 -1.333 6.506 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.875 -2.353 6.664 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.338 -0.822 7.561 1.00 3.00 N ATOM 0 H ARG A 12 -0.529 1.345 1.756 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.755 0.213 0.631 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.712 1.067 3.310 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.409 0.637 3.226 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.982 -1.585 2.824 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.500 -1.263 1.946 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.089 -2.355 4.140 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.296 -0.798 4.004 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.636 -0.088 5.210 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.405 -2.757 5.854 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.702 -2.732 7.595 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.992 -0.049 7.441 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.163 -1.203 8.491 1.00 3.00 H new ATOM 176 N TYR A 13 -3.239 3.310 1.424 1.00 0.18 N ATOM 177 CA TYR A 13 -4.144 4.431 1.264 1.00 0.22 C ATOM 178 C TYR A 13 -4.792 4.430 -0.120 1.00 0.23 C ATOM 179 O TYR A 13 -5.933 4.857 -0.278 1.00 0.31 O ATOM 180 CB TYR A 13 -3.369 5.723 1.483 1.00 0.29 C ATOM 181 CG TYR A 13 -4.214 6.955 1.490 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.918 7.302 2.618 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.311 7.757 0.374 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.704 8.423 2.645 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.097 8.890 0.386 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.757 9.246 1.477 1.00 0.89 C ATOM 187 OH TYR A 13 -6.585 10.349 1.553 1.00 1.11 O ATOM 0 H TYR A 13 -2.303 3.576 1.731 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.944 4.347 1.999 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.837 5.657 2.432 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.616 5.818 0.701 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.850 6.680 3.498 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.765 7.495 -0.520 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.271 8.679 3.528 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.175 9.494 -0.506 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.549 10.844 0.708 1.00 1.11 H new ATOM 197 N ASN A 14 -4.065 3.945 -1.122 1.00 0.24 N ATOM 198 CA ASN A 14 -4.580 3.910 -2.482 1.00 0.34 C ATOM 199 C ASN A 14 -4.759 2.471 -2.907 1.00 0.32 C ATOM 200 O ASN A 14 -5.159 2.176 -4.031 1.00 0.46 O ATOM 201 CB ASN A 14 -3.625 4.622 -3.445 1.00 0.48 C ATOM 202 CG ASN A 14 -3.499 6.102 -3.153 1.00 1.36 C ATOM 203 OD1 ASN A 14 -2.635 6.530 -2.382 1.00 2.20 O ATOM 204 ND2 ASN A 14 -4.356 6.896 -3.770 1.00 2.15 N ATOM 0 H ASN A 14 -3.121 3.573 -1.016 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.539 4.427 -2.510 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -2.640 4.158 -3.383 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.978 4.486 -4.467 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -4.319 7.904 -3.617 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -5.055 6.501 -4.399 1.00 2.15 H new ATOM 211 N ASN A 15 -4.465 1.579 -1.978 1.00 0.21 N ATOM 212 CA ASN A 15 -4.310 0.167 -2.277 1.00 0.29 C ATOM 213 C ASN A 15 -4.823 -0.697 -1.130 1.00 0.28 C ATOM 214 O ASN A 15 -4.064 -1.432 -0.500 1.00 0.47 O ATOM 215 CB ASN A 15 -2.835 -0.099 -2.483 1.00 0.39 C ATOM 216 CG ASN A 15 -2.317 0.348 -3.838 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.047 0.365 -4.829 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.043 0.704 -3.893 1.00 1.75 N ATOM 0 H ASN A 15 -4.327 1.813 -0.995 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.886 -0.083 -3.168 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.271 0.411 -1.702 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.648 -1.166 -2.367 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.635 1.005 -4.778 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.469 0.677 -3.050 1.00 1.75 H new HETATM 225 N HYP A 16 -6.119 -0.618 -0.852 1.00 0.19 N HETATM 226 CA HYP A 16 -6.739 -1.248 0.327 1.00 0.28 C HETATM 227 C HYP A 16 -7.221 -2.656 0.054 1.00 0.34 C HETATM 228 O HYP A 16 -7.739 -3.345 0.932 1.00 0.46 O HETATM 229 CB HYP A 16 -7.894 -0.292 0.544 1.00 0.30 C HETATM 230 CG HYP A 16 -7.913 0.754 -0.556 1.00 0.23 C HETATM 231 CD HYP A 16 -7.119 0.127 -1.641 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.202 1.920 -0.157 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.661 0.866 -2.298 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.722 -0.528 -2.269 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.931 1.038 -0.822 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.423 1.661 0.378 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.835 -0.841 0.552 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.799 0.192 1.516 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.069 -1.378 1.177 1.00 0.28 H new ATOM 240 N HIS A 17 -7.061 -3.053 -1.181 1.00 0.31 N ATOM 241 CA HIS A 17 -7.365 -4.412 -1.611 1.00 0.40 C ATOM 242 C HIS A 17 -6.234 -4.949 -2.477 1.00 0.42 C ATOM 243 O HIS A 17 -6.454 -5.714 -3.414 1.00 0.63 O ATOM 244 CB HIS A 17 -8.696 -4.460 -2.367 1.00 0.64 C ATOM 245 CG HIS A 17 -9.890 -4.298 -1.479 1.00 1.31 C ATOM 246 ND1 HIS A 17 -10.726 -3.200 -1.519 1.00 1.98 N ATOM 247 CD2 HIS A 17 -10.386 -5.107 -0.516 1.00 2.33 C ATOM 248 CE1 HIS A 17 -11.680 -3.344 -0.618 1.00 2.86 C ATOM 249 NE2 HIS A 17 -11.497 -4.493 0.002 1.00 3.07 N ATOM 0 H HIS A 17 -6.716 -2.449 -1.927 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.460 -5.043 -0.727 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -8.705 -3.674 -3.122 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.771 -5.411 -2.895 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -9.982 -6.061 -0.211 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -12.475 -2.640 -0.422 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -12.087 -4.865 0.747 1.00 3.07 H new ATOM 258 N VAL A 18 -5.020 -4.533 -2.146 1.00 0.43 N ATOM 259 CA VAL A 18 -3.839 -4.938 -2.875 1.00 0.70 C ATOM 260 C VAL A 18 -3.191 -6.142 -2.210 1.00 0.93 C ATOM 261 O VAL A 18 -2.731 -7.073 -2.872 1.00 1.22 O ATOM 262 CB VAL A 18 -2.853 -3.754 -2.967 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.408 -4.210 -2.946 1.00 1.27 C ATOM 264 CG2 VAL A 18 -3.130 -2.939 -4.215 1.00 1.17 C ATOM 0 H VAL A 18 -4.832 -3.906 -1.364 1.00 0.43 H new ATOM 0 HA VAL A 18 -4.123 -5.231 -3.886 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.008 -3.131 -2.086 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -0.752 -3.342 -3.013 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.209 -4.745 -2.017 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.223 -4.871 -3.793 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -2.428 -2.107 -4.269 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -3.012 -3.571 -5.096 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -4.149 -2.553 -4.179 1.00 1.17 H new ATOM 274 N CYS A 19 -3.190 -6.123 -0.899 1.00 0.95 N ATOM 275 CA CYS A 19 -2.619 -7.202 -0.115 1.00 1.29 C ATOM 276 C CYS A 19 -3.728 -8.089 0.427 1.00 1.66 C ATOM 277 O CYS A 19 -3.836 -9.246 -0.029 1.00 2.01 O ATOM 278 CB CYS A 19 -1.773 -6.649 1.033 1.00 1.41 C ATOM 279 SG CYS A 19 -0.956 -7.934 2.035 1.00 1.55 S ATOM 280 OXT CYS A 19 -4.512 -7.611 1.276 1.00 2.28 O ATOM 0 H CYS A 19 -3.583 -5.364 -0.343 1.00 0.95 H new ATOM 0 HA CYS A 19 -1.971 -7.795 -0.760 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -1.013 -5.984 0.623 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.408 -6.046 1.682 1.00 1.41 H new TER 285 CYS A 19