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+ 155:sc= -2.03 (180deg=-3.06!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.6 K(o=-1.6,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc=-0.00298 X(o=-0.003,f=-0.025) USER MOD Single : A 15 ASN : amide:sc= -0.0457 K(o=-0.046,f=-1.3!) USER MOD Single : A 16 HYP OD1 : rot 48:sc= 1.12 USER MOD Single : A 17 HIS : no HD1:sc= -0.0678 X(o=-0.068,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.346 2.337 -6.595 1.00 5.52 N ATOM 2 CA ILE A 1 3.740 1.569 -5.486 1.00 4.76 C ATOM 3 C ILE A 1 4.779 0.679 -4.825 1.00 4.28 C ATOM 4 O ILE A 1 5.773 0.300 -5.445 1.00 4.66 O ATOM 5 CB ILE A 1 2.544 0.692 -5.945 1.00 4.92 C ATOM 6 CG1 ILE A 1 2.978 -0.400 -6.945 1.00 5.29 C ATOM 7 CG2 ILE A 1 1.445 1.562 -6.540 1.00 5.46 C ATOM 8 CD1 ILE A 1 3.185 0.084 -8.368 1.00 5.64 C ATOM 0 H1 ILE A 1 3.609 2.595 -7.282 1.00 5.52 H new ATOM 0 H2 ILE A 1 4.786 3.201 -6.219 1.00 5.52 H new ATOM 0 H3 ILE A 1 5.069 1.756 -7.065 1.00 5.52 H new ATOM 0 HA ILE A 1 3.364 2.304 -4.775 1.00 4.76 H new ATOM 0 HB ILE A 1 2.153 0.184 -5.064 1.00 4.92 H new ATOM 0 HG12 ILE A 1 3.906 -0.849 -6.591 1.00 5.29 H new ATOM 0 HG13 ILE A 1 2.225 -1.188 -6.950 1.00 5.29 H new ATOM 0 HG21 ILE A 1 0.614 0.932 -6.857 1.00 5.46 H new ATOM 0 HG22 ILE A 1 1.097 2.272 -5.790 1.00 5.46 H new ATOM 0 HG23 ILE A 1 1.837 2.106 -7.400 1.00 5.46 H new ATOM 0 HD11 ILE A 1 3.488 -0.753 -8.997 1.00 5.64 H new ATOM 0 HD12 ILE A 1 2.254 0.505 -8.748 1.00 5.64 H new ATOM 0 HD13 ILE A 1 3.962 0.849 -8.383 1.00 5.64 H new ATOM 22 N ARG A 2 4.548 0.360 -3.560 1.00 3.61 N ATOM 23 CA ARG A 2 5.431 -0.519 -2.813 1.00 3.19 C ATOM 24 C ARG A 2 5.020 -1.964 -3.067 1.00 2.62 C ATOM 25 O ARG A 2 3.838 -2.243 -3.240 1.00 2.55 O ATOM 26 CB ARG A 2 5.320 -0.228 -1.310 1.00 2.96 C ATOM 27 CG ARG A 2 5.238 1.244 -0.957 1.00 3.63 C ATOM 28 CD ARG A 2 6.538 1.978 -1.214 1.00 4.28 C ATOM 29 NE ARG A 2 6.378 3.411 -0.993 1.00 4.45 N ATOM 30 CZ ARG A 2 7.189 4.150 -0.234 1.00 5.13 C ATOM 31 NH1 ARG A 2 8.198 3.585 0.416 1.00 5.70 N ATOM 32 NH2 ARG A 2 6.982 5.457 -0.112 1.00 5.55 N ATOM 0 H ARG A 2 3.748 0.701 -3.027 1.00 3.61 H new ATOM 0 HA ARG A 2 6.459 -0.353 -3.136 1.00 3.19 H new ATOM 0 HB2 ARG A 2 4.435 -0.732 -0.920 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.183 -0.662 -0.804 1.00 2.96 H new ATOM 0 HG2 ARG A 2 4.441 1.709 -1.538 1.00 3.63 H new ATOM 0 HG3 ARG A 2 4.968 1.347 0.094 1.00 3.63 H new ATOM 0 HD2 ARG A 2 7.316 1.589 -0.557 1.00 4.28 H new ATOM 0 HD3 ARG A 2 6.866 1.798 -2.238 1.00 4.28 H new ATOM 0 HE ARG A 2 5.595 3.879 -1.449 1.00 4.45 H new ATOM 0 HH11 ARG A 2 8.357 2.581 0.337 1.00 5.70 H new ATOM 0 HH12 ARG A 2 8.815 4.155 0.995 1.00 5.70 H new ATOM 0 HH21 ARG A 2 6.202 5.897 -0.599 1.00 5.55 H new ATOM 0 HH22 ARG A 2 7.603 6.020 0.469 1.00 5.55 H new ATOM 46 N ASP A 3 5.975 -2.884 -3.088 1.00 2.41 N ATOM 47 CA ASP A 3 5.630 -4.302 -3.202 1.00 1.97 C ATOM 48 C ASP A 3 5.431 -4.879 -1.815 1.00 1.47 C ATOM 49 O ASP A 3 5.188 -6.069 -1.609 1.00 1.52 O ATOM 50 CB ASP A 3 6.685 -5.082 -3.990 1.00 2.23 C ATOM 51 CG ASP A 3 6.216 -6.480 -4.347 1.00 2.54 C ATOM 52 OD1 ASP A 3 5.102 -6.619 -4.896 1.00 2.56 O ATOM 53 OD2 ASP A 3 6.965 -7.447 -4.100 1.00 2.93 O ATOM 0 H ASP A 3 6.974 -2.685 -3.029 1.00 2.41 H new ATOM 0 HA ASP A 3 4.700 -4.394 -3.763 1.00 1.97 H new ATOM 0 HB2 ASP A 3 6.930 -4.539 -4.903 1.00 2.23 H new ATOM 0 HB3 ASP A 3 7.601 -5.147 -3.402 1.00 2.23 H new ATOM 58 N GLU A 4 5.549 -3.976 -0.879 1.00 1.25 N ATOM 59 CA GLU A 4 5.236 -4.199 0.517 1.00 0.88 C ATOM 60 C GLU A 4 4.067 -3.310 0.891 1.00 0.63 C ATOM 61 O GLU A 4 3.895 -2.889 2.035 1.00 0.55 O ATOM 62 CB GLU A 4 6.435 -3.883 1.375 1.00 1.18 C ATOM 63 CG GLU A 4 7.057 -2.529 1.089 1.00 1.47 C ATOM 64 CD GLU A 4 8.288 -2.274 1.923 1.00 2.33 C ATOM 65 OE1 GLU A 4 9.380 -2.751 1.543 1.00 2.66 O ATOM 66 OE2 GLU A 4 8.173 -1.594 2.962 1.00 3.19 O ATOM 0 H GLU A 4 5.877 -3.029 -1.069 1.00 1.25 H new ATOM 0 HA GLU A 4 4.972 -5.244 0.680 1.00 0.88 H new ATOM 0 HB2 GLU A 4 6.139 -3.922 2.423 1.00 1.18 H new ATOM 0 HB3 GLU A 4 7.189 -4.656 1.228 1.00 1.18 H new ATOM 0 HG2 GLU A 4 7.318 -2.468 0.033 1.00 1.47 H new ATOM 0 HG3 GLU A 4 6.323 -1.747 1.281 1.00 1.47 H new ATOM 73 N CYS A 5 3.300 -3.014 -0.127 1.00 0.67 N ATOM 74 CA CYS A 5 2.187 -2.075 -0.063 1.00 0.59 C ATOM 75 C CYS A 5 1.177 -2.454 1.018 1.00 0.48 C ATOM 76 O CYS A 5 0.524 -1.584 1.590 1.00 0.51 O ATOM 77 CB CYS A 5 1.491 -2.017 -1.425 1.00 0.74 C ATOM 78 SG CYS A 5 0.358 -0.609 -1.634 1.00 1.22 S ATOM 0 H CYS A 5 3.428 -3.425 -1.052 1.00 0.67 H new ATOM 0 HA CYS A 5 2.591 -1.096 0.196 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.251 -1.975 -2.206 1.00 0.74 H new ATOM 0 HB3 CYS A 5 0.933 -2.941 -1.573 1.00 0.74 H new ATOM 83 N CYS A 6 1.072 -3.743 1.314 1.00 0.47 N ATOM 84 CA CYS A 6 0.100 -4.221 2.287 1.00 0.51 C ATOM 85 C CYS A 6 0.556 -3.884 3.703 1.00 0.37 C ATOM 86 O CYS A 6 -0.251 -3.808 4.630 1.00 0.47 O ATOM 87 CB CYS A 6 -0.124 -5.728 2.142 1.00 0.67 C ATOM 88 SG CYS A 6 -1.484 -6.382 3.166 1.00 0.93 S ATOM 0 H CYS A 6 1.647 -4.474 0.895 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.848 -3.718 2.096 1.00 0.51 H new ATOM 0 HB2 CYS A 6 -0.330 -5.955 1.096 1.00 0.67 H new ATOM 0 HB3 CYS A 6 0.797 -6.248 2.405 1.00 0.67 H new ATOM 93 N SER A 7 1.853 -3.679 3.870 1.00 0.26 N ATOM 94 CA SER A 7 2.390 -3.216 5.126 1.00 0.30 C ATOM 95 C SER A 7 2.334 -1.703 5.177 1.00 0.25 C ATOM 96 O SER A 7 2.075 -1.110 6.222 1.00 0.36 O ATOM 97 CB SER A 7 3.844 -3.630 5.250 1.00 0.42 C ATOM 98 OG SER A 7 4.079 -4.900 4.656 1.00 1.13 O ATOM 0 H SER A 7 2.552 -3.829 3.142 1.00 0.26 H new ATOM 0 HA SER A 7 1.802 -3.649 5.935 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.478 -2.882 4.774 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.125 -3.662 6.303 1.00 0.42 H new ATOM 0 HG SER A 7 5.025 -5.136 4.752 1.00 1.13 H new ATOM 104 N ASN A 8 2.555 -1.085 4.027 1.00 0.17 N ATOM 105 CA ASN A 8 2.803 0.342 3.983 1.00 0.19 C ATOM 106 C ASN A 8 1.486 1.115 3.990 1.00 0.15 C ATOM 107 O ASN A 8 0.725 1.079 3.022 1.00 0.13 O ATOM 108 CB ASN A 8 3.613 0.706 2.737 1.00 0.28 C ATOM 109 CG ASN A 8 4.223 2.097 2.827 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.328 2.267 3.339 1.00 1.79 O ATOM 111 ND2 ASN A 8 3.520 3.101 2.323 1.00 1.48 N ATOM 0 H ASN A 8 2.567 -1.548 3.118 1.00 0.17 H new ATOM 0 HA ASN A 8 3.376 0.616 4.869 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.407 -0.027 2.596 1.00 0.28 H new ATOM 0 HB3 ASN A 8 2.969 0.651 1.859 1.00 0.28 H new ATOM 0 HD21 ASN A 8 3.893 4.050 2.353 1.00 1.48 H new ATOM 0 HD22 ASN A 8 2.606 2.925 1.905 1.00 1.48 H new ATOM 118 N PRO A 9 1.231 1.862 5.084 1.00 0.21 N ATOM 119 CA PRO A 9 -0.037 2.567 5.325 1.00 0.25 C ATOM 120 C PRO A 9 -0.410 3.531 4.214 1.00 0.22 C ATOM 121 O PRO A 9 -1.513 3.498 3.685 1.00 0.26 O ATOM 122 CB PRO A 9 0.250 3.345 6.614 1.00 0.36 C ATOM 123 CG PRO A 9 1.718 3.425 6.698 1.00 0.76 C ATOM 124 CD PRO A 9 2.176 2.107 6.185 1.00 0.32 C ATOM 0 HA PRO A 9 -0.876 1.874 5.382 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.197 4.338 6.582 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.167 2.835 7.483 1.00 0.36 H new ATOM 0 HG2 PRO A 9 2.109 4.246 6.097 1.00 0.76 H new ATOM 0 HG3 PRO A 9 2.051 3.593 7.722 1.00 0.76 H new ATOM 0 HD2 PRO A 9 3.208 2.141 5.837 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.123 1.331 6.949 1.00 0.32 H new ATOM 132 N ALA A 10 0.524 4.391 3.879 1.00 0.23 N ATOM 133 CA ALA A 10 0.316 5.393 2.837 1.00 0.28 C ATOM 134 C ALA A 10 0.238 4.776 1.441 1.00 0.20 C ATOM 135 O ALA A 10 -0.089 5.464 0.477 1.00 0.22 O ATOM 136 CB ALA A 10 1.416 6.439 2.886 1.00 0.41 C ATOM 0 H ALA A 10 1.447 4.423 4.313 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.646 5.866 3.035 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.249 7.180 2.104 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.408 6.930 3.859 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.382 5.959 2.730 1.00 0.41 H new ATOM 142 N CYS A 11 0.530 3.487 1.319 1.00 0.16 N ATOM 143 CA CYS A 11 0.467 2.847 0.024 1.00 0.19 C ATOM 144 C CYS A 11 -0.921 2.305 -0.062 1.00 0.16 C ATOM 145 O CYS A 11 -1.668 2.505 -1.021 1.00 0.21 O ATOM 146 CB CYS A 11 1.503 1.729 -0.103 1.00 0.27 C ATOM 147 SG CYS A 11 1.596 0.988 -1.764 1.00 0.58 S ATOM 0 H CYS A 11 0.807 2.879 2.089 1.00 0.16 H new ATOM 0 HA CYS A 11 0.691 3.544 -0.784 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.483 2.125 0.162 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.269 0.947 0.620 1.00 0.27 H new ATOM 152 N ARG A 12 -1.243 1.651 1.039 1.00 0.16 N ATOM 153 CA ARG A 12 -2.551 1.177 1.348 1.00 0.20 C ATOM 154 C ARG A 12 -3.627 2.248 1.188 1.00 0.16 C ATOM 155 O ARG A 12 -4.794 1.926 0.966 1.00 0.16 O ATOM 156 CB ARG A 12 -2.514 0.680 2.771 1.00 0.26 C ATOM 157 CG ARG A 12 -2.234 -0.799 2.889 1.00 0.41 C ATOM 158 CD ARG A 12 -1.446 -1.108 4.145 1.00 0.64 C ATOM 159 NE ARG A 12 -2.094 -0.598 5.353 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.818 -1.031 6.583 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.966 -2.035 6.762 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.410 -0.473 7.629 1.00 3.00 N ATOM 0 H ARG A 12 -0.560 1.434 1.764 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.818 0.385 0.648 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.750 1.231 3.319 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.469 0.899 3.248 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -3.174 -1.350 2.902 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.678 -1.138 2.015 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.318 -2.187 4.233 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.449 -0.674 4.061 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.799 0.132 5.248 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.521 -2.476 5.957 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.757 -2.364 7.704 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.076 0.287 7.492 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.199 -0.804 8.571 1.00 3.00 H new ATOM 176 N TYR A 13 -3.225 3.507 1.323 1.00 0.18 N ATOM 177 CA TYR A 13 -4.109 4.647 1.156 1.00 0.22 C ATOM 178 C TYR A 13 -4.985 4.503 -0.089 1.00 0.23 C ATOM 179 O TYR A 13 -6.195 4.717 -0.036 1.00 0.31 O ATOM 180 CB TYR A 13 -3.261 5.911 1.072 1.00 0.29 C ATOM 181 CG TYR A 13 -4.041 7.186 1.100 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.523 7.695 2.284 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.268 7.883 -0.063 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.225 8.882 2.309 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.965 9.064 -0.055 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.444 9.565 1.134 1.00 0.89 C ATOM 187 OH TYR A 13 -6.140 10.753 1.150 1.00 1.11 O ATOM 0 H TYR A 13 -2.265 3.764 1.554 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.781 4.704 2.012 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.554 5.914 1.902 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.675 5.879 0.154 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.350 7.158 3.205 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.891 7.494 -0.998 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -5.600 9.273 3.243 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.137 9.598 -0.978 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.205 11.106 0.238 1.00 1.11 H new ATOM 197 N ASN A 14 -4.376 4.121 -1.202 1.00 0.24 N ATOM 198 CA ASN A 14 -5.110 3.956 -2.451 1.00 0.34 C ATOM 199 C ASN A 14 -5.103 2.492 -2.852 1.00 0.32 C ATOM 200 O ASN A 14 -5.559 2.115 -3.931 1.00 0.46 O ATOM 201 CB ASN A 14 -4.496 4.824 -3.554 1.00 0.48 C ATOM 202 CG ASN A 14 -3.030 4.521 -3.792 1.00 1.36 C ATOM 203 OD1 ASN A 14 -2.155 5.067 -3.120 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.749 3.665 -4.757 1.00 2.15 N ATOM 0 H ASN A 14 -3.378 3.920 -1.267 1.00 0.24 H new ATOM 0 HA ASN A 14 -6.141 4.279 -2.306 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -5.049 4.671 -4.481 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.606 5.875 -3.287 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -1.778 3.435 -4.968 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -3.503 3.233 -5.291 1.00 2.15 H new ATOM 211 N ASN A 15 -4.588 1.674 -1.951 1.00 0.21 N ATOM 212 CA ASN A 15 -4.318 0.274 -2.231 1.00 0.29 C ATOM 213 C ASN A 15 -4.705 -0.611 -1.057 1.00 0.28 C ATOM 214 O ASN A 15 -3.856 -1.213 -0.407 1.00 0.47 O ATOM 215 CB ASN A 15 -2.842 0.135 -2.497 1.00 0.39 C ATOM 216 CG ASN A 15 -2.479 0.273 -3.962 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.257 -0.091 -4.843 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.292 0.791 -4.233 1.00 1.75 N ATOM 0 H ASN A 15 -4.345 1.962 -1.003 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.907 -0.042 -3.092 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.304 0.891 -1.924 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.505 -0.837 -2.137 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.993 0.901 -5.202 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.676 1.081 -3.473 1.00 1.75 H new HETATM 225 N HYP A 16 -5.994 -0.694 -0.769 1.00 0.19 N HETATM 226 CA HYP A 16 -6.509 -1.384 0.423 1.00 0.28 C HETATM 227 C HYP A 16 -6.826 -2.844 0.173 1.00 0.34 C HETATM 228 O HYP A 16 -7.164 -3.595 1.087 1.00 0.46 O HETATM 229 CB HYP A 16 -7.757 -0.560 0.668 1.00 0.30 C HETATM 230 CG HYP A 16 -7.921 0.467 -0.436 1.00 0.23 C HETATM 231 CD HYP A 16 -7.086 -0.075 -1.540 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.340 1.711 -0.058 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.729 0.706 -2.212 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.625 -0.799 -2.151 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.971 0.631 -0.680 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.439 1.557 0.296 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.631 -1.210 0.705 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.690 -0.061 1.635 1.00 0.30 H new HETATM 0 HA HYP A 16 -5.809 -1.434 1.257 1.00 0.28 H new ATOM 240 N HIS A 17 -6.702 -3.232 -1.072 1.00 0.31 N ATOM 241 CA HIS A 17 -6.874 -4.628 -1.463 1.00 0.40 C ATOM 242 C HIS A 17 -5.669 -5.103 -2.269 1.00 0.42 C ATOM 243 O HIS A 17 -5.739 -6.095 -2.987 1.00 0.63 O ATOM 244 CB HIS A 17 -8.182 -4.841 -2.253 1.00 0.64 C ATOM 245 CG HIS A 17 -8.238 -4.176 -3.601 1.00 1.31 C ATOM 246 ND1 HIS A 17 -8.919 -3.002 -3.832 1.00 1.98 N ATOM 247 CD2 HIS A 17 -7.720 -4.545 -4.798 1.00 2.33 C ATOM 248 CE1 HIS A 17 -8.816 -2.679 -5.107 1.00 2.86 C ATOM 249 NE2 HIS A 17 -8.095 -3.597 -5.716 1.00 3.07 N ATOM 0 H HIS A 17 -6.481 -2.603 -1.844 1.00 0.31 H new ATOM 0 HA HIS A 17 -6.945 -5.225 -0.554 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -8.334 -5.912 -2.389 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -9.014 -4.474 -1.651 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -7.122 -5.423 -4.993 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -9.251 -1.807 -5.573 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -7.855 -3.602 -6.707 1.00 3.07 H new ATOM 258 N VAL A 18 -4.561 -4.386 -2.129 1.00 0.43 N ATOM 259 CA VAL A 18 -3.350 -4.667 -2.870 1.00 0.70 C ATOM 260 C VAL A 18 -2.574 -5.846 -2.271 1.00 0.93 C ATOM 261 O VAL A 18 -1.578 -6.304 -2.830 1.00 1.22 O ATOM 262 CB VAL A 18 -2.473 -3.411 -2.870 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.788 -3.242 -1.533 1.00 1.27 C ATOM 264 CG2 VAL A 18 -1.479 -3.443 -4.000 1.00 1.17 C ATOM 0 H VAL A 18 -4.483 -3.591 -1.494 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.623 -4.944 -3.888 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.115 -2.545 -3.029 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -1.169 -2.345 -1.552 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -2.539 -3.149 -0.749 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.161 -4.111 -1.333 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -0.870 -2.539 -3.975 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -0.836 -4.317 -3.894 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -2.010 -3.497 -4.950 1.00 1.17 H new ATOM 274 N CYS A 19 -3.050 -6.334 -1.138 1.00 0.95 N ATOM 275 CA CYS A 19 -2.388 -7.415 -0.423 1.00 1.29 C ATOM 276 C CYS A 19 -2.381 -8.699 -1.245 1.00 1.66 C ATOM 277 O CYS A 19 -3.475 -9.228 -1.539 1.00 2.01 O ATOM 278 CB CYS A 19 -3.077 -7.651 0.917 1.00 1.41 C ATOM 279 SG CYS A 19 -3.127 -6.178 1.991 1.00 1.55 S ATOM 280 OXT CYS A 19 -1.279 -9.177 -1.586 1.00 2.28 O ATOM 0 H CYS A 19 -3.901 -5.995 -0.689 1.00 0.95 H new ATOM 0 HA CYS A 19 -1.352 -7.123 -0.249 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -4.097 -7.991 0.735 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.562 -8.455 1.443 1.00 1.41 H new TER 285 CYS A 19