USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 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+ -121:sc= -0.281 (180deg=-0.384) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.476 F(o=-2.7,f=-0.48) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0935 F(o=-0.99,f=-0.093) USER MOD Single : A 15 ASN : amide:sc= 1.13 K(o=1.1,f=-0.93) USER MOD Single : A 16 HYP OD1 : rot 44:sc= 1.18 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 5.934 3.806 -5.888 1.00 5.52 N ATOM 2 CA ILE A 1 5.231 2.666 -5.262 1.00 4.76 C ATOM 3 C ILE A 1 6.132 1.993 -4.237 1.00 4.28 C ATOM 4 O ILE A 1 7.300 2.357 -4.098 1.00 4.66 O ATOM 5 CB ILE A 1 4.783 1.625 -6.313 1.00 4.92 C ATOM 6 CG1 ILE A 1 5.991 1.041 -7.047 1.00 5.29 C ATOM 7 CG2 ILE A 1 3.810 2.258 -7.299 1.00 5.46 C ATOM 8 CD1 ILE A 1 5.634 -0.083 -7.995 1.00 5.64 C ATOM 0 H1 ILE A 1 5.395 4.680 -5.722 1.00 5.52 H new ATOM 0 H2 ILE A 1 6.883 3.900 -5.472 1.00 5.52 H new ATOM 0 H3 ILE A 1 6.020 3.642 -6.911 1.00 5.52 H new ATOM 0 HA ILE A 1 4.342 3.060 -4.771 1.00 4.76 H new ATOM 0 HB ILE A 1 4.275 0.810 -5.798 1.00 4.92 H new ATOM 0 HG12 ILE A 1 6.485 1.835 -7.607 1.00 5.29 H new ATOM 0 HG13 ILE A 1 6.709 0.674 -6.314 1.00 5.29 H new ATOM 0 HG21 ILE A 1 3.502 1.515 -8.034 1.00 5.46 H new ATOM 0 HG22 ILE A 1 2.934 2.623 -6.763 1.00 5.46 H new ATOM 0 HG23 ILE A 1 4.297 3.091 -7.807 1.00 5.46 H new ATOM 0 HD11 ILE A 1 6.538 -0.450 -8.481 1.00 5.64 H new ATOM 0 HD12 ILE A 1 5.167 -0.895 -7.437 1.00 5.64 H new ATOM 0 HD13 ILE A 1 4.940 0.285 -8.750 1.00 5.64 H new ATOM 22 N ARG A 2 5.587 1.021 -3.514 1.00 3.61 N ATOM 23 CA ARG A 2 6.334 0.326 -2.477 1.00 3.19 C ATOM 24 C ARG A 2 6.238 -1.181 -2.666 1.00 2.62 C ATOM 25 O ARG A 2 5.255 -1.685 -3.206 1.00 2.55 O ATOM 26 CB ARG A 2 5.792 0.692 -1.089 1.00 2.96 C ATOM 27 CG ARG A 2 5.787 2.183 -0.797 1.00 3.63 C ATOM 28 CD ARG A 2 7.191 2.757 -0.779 1.00 4.28 C ATOM 29 NE ARG A 2 7.185 4.206 -0.601 1.00 4.45 N ATOM 30 CZ ARG A 2 8.278 4.962 -0.667 1.00 5.13 C ATOM 31 NH1 ARG A 2 9.463 4.402 -0.872 1.00 5.70 N ATOM 32 NH2 ARG A 2 8.186 6.278 -0.532 1.00 5.55 N ATOM 0 H ARG A 2 4.627 0.697 -3.629 1.00 3.61 H new ATOM 0 HA ARG A 2 7.377 0.633 -2.553 1.00 3.19 H new ATOM 0 HB2 ARG A 2 4.775 0.311 -0.996 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.392 0.187 -0.332 1.00 2.96 H new ATOM 0 HG2 ARG A 2 5.193 2.699 -1.551 1.00 3.63 H new ATOM 0 HG3 ARG A 2 5.308 2.364 0.165 1.00 3.63 H new ATOM 0 HD2 ARG A 2 7.762 2.295 0.026 1.00 4.28 H new ATOM 0 HD3 ARG A 2 7.697 2.508 -1.712 1.00 4.28 H new ATOM 0 HE ARG A 2 6.293 4.665 -0.416 1.00 4.45 H new ATOM 0 HH11 ARG A 2 9.537 3.390 -0.979 1.00 5.70 H new ATOM 0 HH12 ARG A 2 10.300 4.983 -0.922 1.00 5.70 H new ATOM 0 HH21 ARG A 2 7.276 6.712 -0.377 1.00 5.55 H new ATOM 0 HH22 ARG A 2 9.025 6.856 -0.583 1.00 5.55 H new ATOM 46 N ASP A 3 7.261 -1.891 -2.214 1.00 2.41 N ATOM 47 CA ASP A 3 7.245 -3.353 -2.217 1.00 1.97 C ATOM 48 C ASP A 3 6.768 -3.846 -0.869 1.00 1.47 C ATOM 49 O ASP A 3 6.477 -5.021 -0.658 1.00 1.52 O ATOM 50 CB ASP A 3 8.635 -3.912 -2.548 1.00 2.23 C ATOM 51 CG ASP A 3 8.700 -5.429 -2.493 1.00 2.54 C ATOM 52 OD1 ASP A 3 8.268 -6.088 -3.467 1.00 2.56 O ATOM 53 OD2 ASP A 3 9.171 -5.975 -1.472 1.00 2.93 O ATOM 0 H ASP A 3 8.116 -1.481 -1.839 1.00 2.41 H new ATOM 0 HA ASP A 3 6.560 -3.706 -2.988 1.00 1.97 H new ATOM 0 HB2 ASP A 3 8.926 -3.578 -3.544 1.00 2.23 H new ATOM 0 HB3 ASP A 3 9.362 -3.498 -1.849 1.00 2.23 H new ATOM 58 N GLU A 4 6.641 -2.889 0.005 1.00 1.25 N ATOM 59 CA GLU A 4 6.205 -3.101 1.375 1.00 0.88 C ATOM 60 C GLU A 4 4.769 -2.637 1.549 1.00 0.63 C ATOM 61 O GLU A 4 4.344 -2.288 2.644 1.00 0.55 O ATOM 62 CB GLU A 4 7.097 -2.322 2.326 1.00 1.18 C ATOM 63 CG GLU A 4 8.447 -2.966 2.578 1.00 1.47 C ATOM 64 CD GLU A 4 8.330 -4.254 3.356 1.00 2.33 C ATOM 65 OE1 GLU A 4 8.415 -4.209 4.599 1.00 2.66 O ATOM 66 OE2 GLU A 4 8.142 -5.318 2.736 1.00 3.19 O ATOM 0 H GLU A 4 6.840 -1.912 -0.211 1.00 1.25 H new ATOM 0 HA GLU A 4 6.269 -4.166 1.598 1.00 0.88 H new ATOM 0 HB2 GLU A 4 7.254 -1.322 1.923 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.579 -2.204 3.278 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.937 -3.163 1.624 1.00 1.47 H new ATOM 0 HG3 GLU A 4 9.083 -2.270 3.125 1.00 1.47 H new ATOM 73 N CYS A 5 4.038 -2.651 0.459 1.00 0.67 N ATOM 74 CA CYS A 5 2.729 -2.050 0.372 1.00 0.59 C ATOM 75 C CYS A 5 1.727 -2.586 1.396 1.00 0.48 C ATOM 76 O CYS A 5 0.860 -1.842 1.852 1.00 0.51 O ATOM 77 CB CYS A 5 2.216 -2.246 -1.041 1.00 0.74 C ATOM 78 SG CYS A 5 2.471 -0.799 -2.114 1.00 1.22 S ATOM 0 H CYS A 5 4.344 -3.090 -0.410 1.00 0.67 H new ATOM 0 HA CYS A 5 2.831 -0.991 0.611 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.714 -3.109 -1.483 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.151 -2.477 -1.004 1.00 0.74 H new ATOM 83 N CYS A 6 1.845 -3.850 1.775 1.00 0.47 N ATOM 84 CA CYS A 6 0.912 -4.439 2.727 1.00 0.51 C ATOM 85 C CYS A 6 1.136 -3.862 4.120 1.00 0.37 C ATOM 86 O CYS A 6 0.203 -3.739 4.919 1.00 0.47 O ATOM 87 CB CYS A 6 1.050 -5.961 2.753 1.00 0.67 C ATOM 88 SG CYS A 6 -0.190 -6.801 3.791 1.00 0.93 S ATOM 0 H CYS A 6 2.571 -4.484 1.442 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.100 -4.193 2.407 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.972 -6.340 1.734 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.046 -6.219 3.114 1.00 0.67 H new ATOM 93 N SER A 7 2.374 -3.498 4.405 1.00 0.26 N ATOM 94 CA SER A 7 2.717 -2.856 5.653 1.00 0.30 C ATOM 95 C SER A 7 2.566 -1.351 5.530 1.00 0.25 C ATOM 96 O SER A 7 2.270 -0.658 6.500 1.00 0.36 O ATOM 97 CB SER A 7 4.163 -3.161 5.987 1.00 0.42 C ATOM 98 OG SER A 7 4.531 -4.457 5.530 1.00 1.13 O ATOM 0 H SER A 7 3.165 -3.640 3.777 1.00 0.26 H new ATOM 0 HA SER A 7 2.052 -3.228 6.433 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.811 -2.413 5.530 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.312 -3.096 7.065 1.00 0.42 H new ATOM 0 HG SER A 7 5.469 -4.629 5.756 1.00 1.13 H new ATOM 104 N ASN A 8 2.750 -0.863 4.312 1.00 0.17 N ATOM 105 CA ASN A 8 2.960 0.548 4.081 1.00 0.19 C ATOM 106 C ASN A 8 1.630 1.286 4.034 1.00 0.15 C ATOM 107 O ASN A 8 0.867 1.149 3.073 1.00 0.13 O ATOM 108 CB ASN A 8 3.716 0.746 2.765 1.00 0.28 C ATOM 109 CG ASN A 8 4.219 2.165 2.571 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.476 2.971 1.830 1.00 1.79 O flip ATOM 111 ND2 ASN A 8 5.289 2.523 3.058 1.00 1.48 N flip ATOM 0 H ASN A 8 2.757 -1.433 3.466 1.00 0.17 H new ATOM 0 HA ASN A 8 3.550 0.955 4.902 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.562 0.060 2.733 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.061 0.483 1.934 1.00 0.28 H new ATOM 0 HD21 ASN A 8 5.834 1.873 3.624 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.632 3.470 2.896 1.00 1.48 H new ATOM 118 N PRO A 9 1.355 2.105 5.063 1.00 0.21 N ATOM 119 CA PRO A 9 0.076 2.804 5.225 1.00 0.25 C ATOM 120 C PRO A 9 -0.252 3.682 4.037 1.00 0.22 C ATOM 121 O PRO A 9 -1.375 3.704 3.546 1.00 0.26 O ATOM 122 CB PRO A 9 0.316 3.668 6.463 1.00 0.36 C ATOM 123 CG PRO A 9 1.778 3.797 6.565 1.00 0.76 C ATOM 124 CD PRO A 9 2.283 2.460 6.151 1.00 0.32 C ATOM 0 HA PRO A 9 -0.763 2.114 5.313 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.159 4.644 6.361 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.102 3.202 7.356 1.00 0.36 H new ATOM 0 HG2 PRO A 9 2.156 4.586 5.915 1.00 0.76 H new ATOM 0 HG3 PRO A 9 2.088 4.045 7.580 1.00 0.76 H new ATOM 0 HD2 PRO A 9 3.317 2.503 5.808 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.248 1.740 6.968 1.00 0.32 H new ATOM 132 N ALA A 10 0.756 4.392 3.586 1.00 0.23 N ATOM 133 CA ALA A 10 0.627 5.299 2.455 1.00 0.28 C ATOM 134 C ALA A 10 0.303 4.570 1.149 1.00 0.20 C ATOM 135 O ALA A 10 -0.161 5.192 0.197 1.00 0.22 O ATOM 136 CB ALA A 10 1.895 6.119 2.292 1.00 0.41 C ATOM 0 H ALA A 10 1.692 4.361 3.989 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.213 5.959 2.672 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.786 6.793 1.443 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.071 6.701 3.197 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.740 5.452 2.119 1.00 0.41 H new ATOM 142 N CYS A 11 0.537 3.259 1.089 1.00 0.16 N ATOM 143 CA CYS A 11 0.294 2.543 -0.144 1.00 0.19 C ATOM 144 C CYS A 11 -1.105 2.067 -0.040 1.00 0.16 C ATOM 145 O CYS A 11 -1.957 2.305 -0.891 1.00 0.21 O ATOM 146 CB CYS A 11 1.241 1.355 -0.334 1.00 0.27 C ATOM 147 SG CYS A 11 0.820 0.329 -1.784 1.00 0.58 S ATOM 0 H CYS A 11 0.885 2.692 1.862 1.00 0.16 H new ATOM 0 HA CYS A 11 0.464 3.191 -1.004 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.261 1.724 -0.442 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.220 0.734 0.562 1.00 0.27 H new ATOM 152 N ARG A 12 -1.304 1.421 1.091 1.00 0.16 N ATOM 153 CA ARG A 12 -2.568 0.940 1.527 1.00 0.20 C ATOM 154 C ARG A 12 -3.675 1.978 1.380 1.00 0.16 C ATOM 155 O ARG A 12 -4.795 1.651 0.998 1.00 0.16 O ATOM 156 CB ARG A 12 -2.403 0.540 2.969 1.00 0.26 C ATOM 157 CG ARG A 12 -2.043 -0.917 3.149 1.00 0.41 C ATOM 158 CD ARG A 12 -1.184 -1.119 4.379 1.00 0.64 C ATOM 159 NE ARG A 12 -1.801 -0.572 5.584 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.511 -0.976 6.818 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.660 -1.978 7.013 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.089 -0.390 7.856 1.00 3.00 N ATOM 0 H ARG A 12 -0.550 1.217 1.746 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.873 0.097 0.907 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.628 1.157 3.423 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.330 0.747 3.504 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.953 -1.511 3.235 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.511 -1.275 2.267 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.000 -2.184 4.520 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.214 -0.646 4.224 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.497 0.165 5.473 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.226 -2.441 6.215 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.441 -2.284 7.961 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.754 0.369 7.708 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.869 -0.698 8.803 1.00 3.00 H new ATOM 176 N TYR A 13 -3.332 3.224 1.675 1.00 0.18 N ATOM 177 CA TYR A 13 -4.249 4.348 1.595 1.00 0.22 C ATOM 178 C TYR A 13 -4.966 4.409 0.243 1.00 0.23 C ATOM 179 O TYR A 13 -6.124 4.818 0.167 1.00 0.31 O ATOM 180 CB TYR A 13 -3.460 5.629 1.831 1.00 0.29 C ATOM 181 CG TYR A 13 -4.295 6.830 2.154 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.010 6.908 3.331 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.339 7.896 1.284 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.756 8.030 3.633 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.079 9.015 1.569 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.789 9.083 2.746 1.00 0.89 C ATOM 187 OH TYR A 13 -6.523 10.212 3.042 1.00 1.11 O ATOM 0 H TYR A 13 -2.394 3.484 1.981 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.020 4.227 2.356 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.758 5.462 2.648 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.868 5.844 0.941 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.986 6.081 4.025 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.781 7.850 0.361 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.310 8.081 4.559 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.104 9.840 0.872 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.437 10.859 2.311 1.00 1.11 H new ATOM 197 N ASN A 14 -4.286 3.994 -0.819 1.00 0.24 N ATOM 198 CA ASN A 14 -4.864 4.049 -2.156 1.00 0.34 C ATOM 199 C ASN A 14 -5.072 2.633 -2.665 1.00 0.32 C ATOM 200 O ASN A 14 -5.625 2.402 -3.740 1.00 0.46 O ATOM 201 CB ASN A 14 -3.937 4.828 -3.097 1.00 0.48 C ATOM 202 CG ASN A 14 -4.535 5.073 -4.474 1.00 1.36 C ATOM 203 OD1 ASN A 14 -5.840 5.291 -4.539 1.00 2.20 O flip ATOM 204 ND2 ASN A 14 -3.816 5.096 -5.473 1.00 2.15 N flip ATOM 0 H ASN A 14 -3.339 3.618 -0.781 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.825 4.563 -2.121 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.692 5.787 -2.640 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.002 4.280 -3.208 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.815 4.923 -5.385 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -4.222 5.288 -6.389 1.00 2.15 H new ATOM 211 N ASN A 15 -4.651 1.684 -1.848 1.00 0.21 N ATOM 212 CA ASN A 15 -4.488 0.309 -2.281 1.00 0.29 C ATOM 213 C ASN A 15 -4.935 -0.679 -1.215 1.00 0.28 C ATOM 214 O ASN A 15 -4.125 -1.414 -0.649 1.00 0.47 O ATOM 215 CB ASN A 15 -3.026 0.092 -2.582 1.00 0.39 C ATOM 216 CG ASN A 15 -2.603 0.611 -3.943 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.386 0.621 -4.892 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.358 1.042 -4.049 1.00 1.75 N ATOM 0 H ASN A 15 -4.413 1.845 -0.869 1.00 0.21 H new ATOM 0 HA ASN A 15 -5.108 0.139 -3.162 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.429 0.583 -1.814 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.806 -0.974 -2.524 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.016 1.399 -4.941 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.739 1.017 -3.239 1.00 1.75 H new HETATM 225 N HYP A 16 -6.230 -0.710 -0.931 1.00 0.19 N HETATM 226 CA HYP A 16 -6.805 -1.548 0.131 1.00 0.28 C HETATM 227 C HYP A 16 -7.201 -2.920 -0.369 1.00 0.34 C HETATM 228 O HYP A 16 -7.579 -3.801 0.397 1.00 0.46 O HETATM 229 CB HYP A 16 -8.005 -0.698 0.500 1.00 0.30 C HETATM 230 CG HYP A 16 -8.057 0.527 -0.394 1.00 0.23 C HETATM 231 CD HYP A 16 -7.267 0.112 -1.580 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.354 1.610 0.198 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.847 0.962 -2.118 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.860 -0.457 -2.296 1.00 0.16 H new HETATM 0 HG HYP A 16 -9.082 0.840 -0.594 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.503 1.288 0.561 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.921 -1.278 0.392 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.941 -0.395 1.545 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.130 -1.776 0.956 1.00 0.28 H new ATOM 240 N HIS A 17 -7.092 -3.083 -1.666 1.00 0.31 N ATOM 241 CA HIS A 17 -7.308 -4.377 -2.308 1.00 0.40 C ATOM 242 C HIS A 17 -5.969 -5.011 -2.658 1.00 0.42 C ATOM 243 O HIS A 17 -5.910 -6.050 -3.312 1.00 0.63 O ATOM 244 CB HIS A 17 -8.160 -4.250 -3.579 1.00 0.64 C ATOM 245 CG HIS A 17 -9.595 -3.898 -3.335 1.00 1.31 C ATOM 246 ND1 HIS A 17 -10.589 -4.843 -3.203 1.00 1.98 N ATOM 247 CD2 HIS A 17 -10.210 -2.695 -3.229 1.00 2.33 C ATOM 248 CE1 HIS A 17 -11.749 -4.239 -3.028 1.00 2.86 C ATOM 249 NE2 HIS A 17 -11.548 -2.934 -3.040 1.00 3.07 N ATOM 0 H HIS A 17 -6.852 -2.331 -2.312 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.848 -5.008 -1.602 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -7.717 -3.490 -4.223 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.118 -5.193 -4.124 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -9.735 -1.727 -3.283 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -12.702 -4.729 -2.897 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -12.269 -2.221 -2.927 1.00 3.07 H new ATOM 258 N VAL A 18 -4.892 -4.367 -2.228 1.00 0.43 N ATOM 259 CA VAL A 18 -3.553 -4.850 -2.474 1.00 0.70 C ATOM 260 C VAL A 18 -3.156 -5.873 -1.419 1.00 0.93 C ATOM 261 O VAL A 18 -2.556 -6.909 -1.722 1.00 1.22 O ATOM 262 CB VAL A 18 -2.572 -3.660 -2.499 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.177 -4.070 -2.085 1.00 1.27 C ATOM 264 CG2 VAL A 18 -2.551 -3.023 -3.880 1.00 1.17 C ATOM 0 H VAL A 18 -4.929 -3.495 -1.699 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.519 -5.347 -3.444 1.00 0.70 H new ATOM 0 HB VAL A 18 -2.925 -2.927 -1.773 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -0.518 -3.202 -2.117 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.201 -4.471 -1.072 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -0.804 -4.833 -2.768 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -1.855 -2.185 -3.883 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -2.234 -3.761 -4.616 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -3.550 -2.666 -4.131 1.00 1.17 H new ATOM 274 N CYS A 19 -3.528 -5.577 -0.192 1.00 0.95 N ATOM 275 CA CYS A 19 -3.266 -6.448 0.942 1.00 1.29 C ATOM 276 C CYS A 19 -3.956 -5.894 2.181 1.00 1.66 C ATOM 277 O CYS A 19 -5.102 -6.305 2.457 1.00 2.01 O ATOM 278 CB CYS A 19 -1.760 -6.588 1.193 1.00 1.41 C ATOM 279 SG CYS A 19 -1.326 -7.828 2.461 1.00 1.55 S ATOM 280 OXT CYS A 19 -3.365 -5.028 2.857 1.00 2.28 O ATOM 0 H CYS A 19 -4.024 -4.720 0.052 1.00 0.95 H new ATOM 0 HA CYS A 19 -3.662 -7.438 0.718 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -1.270 -6.855 0.257 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -1.362 -5.620 1.496 1.00 1.41 H new TER 285 CYS A 19