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+ -110:sc= -0.439 (180deg=-0.951) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.621 K(o=-0.62,f=-7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.147 K(o=0.15,f=-1.3!) USER MOD Single : A 16 HYP OD1 : rot 48:sc= 1.18 USER MOD Single : A 17 HIS : no HD1:sc=-0.00667 X(o=-0.0067,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.594 4.021 -4.104 1.00 5.52 N ATOM 2 CA ILE A 1 6.045 2.647 -4.154 1.00 4.76 C ATOM 3 C ILE A 1 6.615 1.806 -3.020 1.00 4.28 C ATOM 4 O ILE A 1 7.559 2.227 -2.349 1.00 4.66 O ATOM 5 CB ILE A 1 6.332 1.968 -5.520 1.00 4.92 C ATOM 6 CG1 ILE A 1 7.834 1.970 -5.856 1.00 5.29 C ATOM 7 CG2 ILE A 1 5.550 2.660 -6.625 1.00 5.46 C ATOM 8 CD1 ILE A 1 8.610 0.812 -5.259 1.00 5.64 C ATOM 0 H1 ILE A 1 5.845 4.684 -3.820 1.00 5.52 H new ATOM 0 H2 ILE A 1 7.371 4.060 -3.413 1.00 5.52 H new ATOM 0 H3 ILE A 1 6.953 4.286 -5.044 1.00 5.52 H new ATOM 0 HA ILE A 1 4.964 2.719 -4.036 1.00 4.76 H new ATOM 0 HB ILE A 1 6.011 0.929 -5.444 1.00 4.92 H new ATOM 0 HG12 ILE A 1 7.952 1.950 -6.939 1.00 5.29 H new ATOM 0 HG13 ILE A 1 8.271 2.904 -5.505 1.00 5.29 H new ATOM 0 HG21 ILE A 1 5.760 2.175 -7.578 1.00 5.46 H new ATOM 0 HG22 ILE A 1 4.483 2.595 -6.412 1.00 5.46 H new ATOM 0 HG23 ILE A 1 5.846 3.708 -6.679 1.00 5.46 H new ATOM 0 HD11 ILE A 1 9.659 0.891 -5.545 1.00 5.64 H new ATOM 0 HD12 ILE A 1 8.527 0.840 -4.173 1.00 5.64 H new ATOM 0 HD13 ILE A 1 8.203 -0.129 -5.630 1.00 5.64 H new ATOM 22 N ARG A 2 6.048 0.624 -2.804 1.00 3.61 N ATOM 23 CA ARG A 2 6.525 -0.272 -1.763 1.00 3.19 C ATOM 24 C ARG A 2 6.224 -1.720 -2.139 1.00 2.62 C ATOM 25 O ARG A 2 5.136 -2.034 -2.617 1.00 2.55 O ATOM 26 CB ARG A 2 5.854 0.056 -0.422 1.00 2.96 C ATOM 27 CG ARG A 2 6.675 -0.346 0.792 1.00 3.63 C ATOM 28 CD ARG A 2 7.952 0.476 0.895 1.00 4.28 C ATOM 29 NE ARG A 2 7.682 1.913 0.865 1.00 4.45 N ATOM 30 CZ ARG A 2 8.627 2.851 0.835 1.00 5.13 C ATOM 31 NH1 ARG A 2 9.911 2.514 0.850 1.00 5.70 N ATOM 32 NH2 ARG A 2 8.280 4.131 0.792 1.00 5.55 N ATOM 0 H ARG A 2 5.256 0.266 -3.338 1.00 3.61 H new ATOM 0 HA ARG A 2 7.602 -0.139 -1.664 1.00 3.19 H new ATOM 0 HB2 ARG A 2 5.658 1.127 -0.377 1.00 2.96 H new ATOM 0 HB3 ARG A 2 4.888 -0.447 -0.378 1.00 2.96 H new ATOM 0 HG2 ARG A 2 6.080 -0.212 1.696 1.00 3.63 H new ATOM 0 HG3 ARG A 2 6.926 -1.405 0.729 1.00 3.63 H new ATOM 0 HD2 ARG A 2 8.472 0.224 1.819 1.00 4.28 H new ATOM 0 HD3 ARG A 2 8.619 0.215 0.073 1.00 4.28 H new ATOM 0 HE ARG A 2 6.708 2.216 0.867 1.00 4.45 H new ATOM 0 HH11 ARG A 2 10.180 1.531 0.885 1.00 5.70 H new ATOM 0 HH12 ARG A 2 10.629 3.238 0.827 1.00 5.70 H new ATOM 0 HH21 ARG A 2 7.294 4.392 0.782 1.00 5.55 H new ATOM 0 HH22 ARG A 2 8.999 4.854 0.769 1.00 5.55 H new ATOM 46 N ASP A 3 7.197 -2.595 -1.932 1.00 2.41 N ATOM 47 CA ASP A 3 6.998 -4.027 -2.152 1.00 1.97 C ATOM 48 C ASP A 3 6.356 -4.628 -0.921 1.00 1.47 C ATOM 49 O ASP A 3 5.710 -5.676 -0.952 1.00 1.52 O ATOM 50 CB ASP A 3 8.325 -4.723 -2.469 1.00 2.23 C ATOM 51 CG ASP A 3 8.156 -6.204 -2.737 1.00 2.54 C ATOM 52 OD1 ASP A 3 7.798 -6.571 -3.877 1.00 2.56 O ATOM 53 OD2 ASP A 3 8.381 -7.012 -1.813 1.00 2.93 O ATOM 0 H ASP A 3 8.132 -2.343 -1.612 1.00 2.41 H new ATOM 0 HA ASP A 3 6.342 -4.172 -3.011 1.00 1.97 H new ATOM 0 HB2 ASP A 3 8.781 -4.250 -3.339 1.00 2.23 H new ATOM 0 HB3 ASP A 3 9.012 -4.585 -1.634 1.00 2.23 H new ATOM 58 N GLU A 4 6.533 -3.902 0.148 1.00 1.25 N ATOM 59 CA GLU A 4 5.906 -4.167 1.431 1.00 0.88 C ATOM 60 C GLU A 4 4.631 -3.349 1.559 1.00 0.63 C ATOM 61 O GLU A 4 4.276 -2.879 2.633 1.00 0.55 O ATOM 62 CB GLU A 4 6.852 -3.844 2.572 1.00 1.18 C ATOM 63 CG GLU A 4 7.968 -4.863 2.749 1.00 1.47 C ATOM 64 CD GLU A 4 7.449 -6.235 3.133 1.00 2.33 C ATOM 65 OE1 GLU A 4 7.550 -6.602 4.323 1.00 2.66 O ATOM 66 OE2 GLU A 4 6.931 -6.953 2.253 1.00 3.19 O ATOM 0 H GLU A 4 7.137 -3.080 0.159 1.00 1.25 H new ATOM 0 HA GLU A 4 5.660 -5.228 1.484 1.00 0.88 H new ATOM 0 HB2 GLU A 4 7.293 -2.862 2.400 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.281 -3.779 3.498 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.535 -4.940 1.822 1.00 1.47 H new ATOM 0 HG3 GLU A 4 8.658 -4.512 3.516 1.00 1.47 H new ATOM 73 N CYS A 5 3.999 -3.139 0.424 1.00 0.67 N ATOM 74 CA CYS A 5 2.868 -2.238 0.274 1.00 0.59 C ATOM 75 C CYS A 5 1.779 -2.448 1.333 1.00 0.48 C ATOM 76 O CYS A 5 1.169 -1.484 1.774 1.00 0.51 O ATOM 77 CB CYS A 5 2.288 -2.427 -1.123 1.00 0.74 C ATOM 78 SG CYS A 5 2.200 -0.899 -2.112 1.00 1.22 S ATOM 0 H CYS A 5 4.262 -3.602 -0.446 1.00 0.67 H new ATOM 0 HA CYS A 5 3.230 -1.220 0.416 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.893 -3.158 -1.659 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.286 -2.846 -1.034 1.00 0.74 H new ATOM 83 N CYS A 6 1.560 -3.692 1.752 1.00 0.47 N ATOM 84 CA CYS A 6 0.524 -4.019 2.741 1.00 0.51 C ATOM 85 C CYS A 6 0.952 -3.562 4.132 1.00 0.37 C ATOM 86 O CYS A 6 0.118 -3.270 4.992 1.00 0.47 O ATOM 87 CB CYS A 6 0.263 -5.529 2.730 1.00 0.67 C ATOM 88 SG CYS A 6 -1.091 -6.088 3.816 1.00 0.93 S ATOM 0 H CYS A 6 2.089 -4.499 1.422 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.396 -3.496 2.480 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.039 -5.836 1.708 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.179 -6.042 3.023 1.00 0.67 H new ATOM 93 N SER A 7 2.252 -3.490 4.341 1.00 0.26 N ATOM 94 CA SER A 7 2.799 -2.919 5.557 1.00 0.30 C ATOM 95 C SER A 7 2.644 -1.415 5.512 1.00 0.25 C ATOM 96 O SER A 7 2.419 -0.757 6.530 1.00 0.36 O ATOM 97 CB SER A 7 4.286 -3.224 5.657 1.00 0.42 C ATOM 98 OG SER A 7 4.754 -3.130 6.992 1.00 1.13 O ATOM 0 H SER A 7 2.954 -3.822 3.680 1.00 0.26 H new ATOM 0 HA SER A 7 2.270 -3.344 6.410 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.478 -4.226 5.274 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.843 -2.530 5.027 1.00 0.42 H new ATOM 0 HG SER A 7 5.712 -3.334 7.018 1.00 1.13 H new ATOM 104 N ASN A 8 2.750 -0.885 4.307 1.00 0.17 N ATOM 105 CA ASN A 8 2.936 0.533 4.115 1.00 0.19 C ATOM 106 C ASN A 8 1.603 1.277 4.093 1.00 0.15 C ATOM 107 O ASN A 8 0.785 1.078 3.193 1.00 0.13 O ATOM 108 CB ASN A 8 3.691 0.776 2.815 1.00 0.28 C ATOM 109 CG ASN A 8 4.045 2.234 2.609 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.310 2.976 1.962 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.169 2.656 3.163 1.00 1.48 N ATOM 0 H ASN A 8 2.709 -1.425 3.443 1.00 0.17 H new ATOM 0 HA ASN A 8 3.515 0.917 4.955 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.604 0.181 2.813 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.084 0.432 1.977 1.00 0.28 H new ATOM 0 HD21 ASN A 8 5.454 3.630 3.061 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.751 2.007 3.693 1.00 1.48 H new ATOM 118 N PRO A 9 1.385 2.167 5.075 1.00 0.21 N ATOM 119 CA PRO A 9 0.144 2.937 5.220 1.00 0.25 C ATOM 120 C PRO A 9 -0.142 3.809 4.012 1.00 0.22 C ATOM 121 O PRO A 9 -1.271 3.896 3.532 1.00 0.26 O ATOM 122 CB PRO A 9 0.434 3.813 6.437 1.00 0.36 C ATOM 123 CG PRO A 9 1.900 3.887 6.513 1.00 0.76 C ATOM 124 CD PRO A 9 2.344 2.520 6.132 1.00 0.32 C ATOM 0 HA PRO A 9 -0.730 2.293 5.321 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.006 4.804 6.324 1.00 0.36 H new ATOM 0 HB3 PRO A 9 0.013 3.380 7.344 1.00 0.36 H new ATOM 0 HG2 PRO A 9 2.298 4.641 5.834 1.00 0.76 H new ATOM 0 HG3 PRO A 9 2.236 4.152 7.516 1.00 0.76 H new ATOM 0 HD2 PRO A 9 3.372 2.512 5.769 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.297 1.827 6.972 1.00 0.32 H new ATOM 132 N ALA A 10 0.898 4.457 3.544 1.00 0.23 N ATOM 133 CA ALA A 10 0.814 5.330 2.378 1.00 0.28 C ATOM 134 C ALA A 10 0.368 4.579 1.119 1.00 0.20 C ATOM 135 O ALA A 10 -0.190 5.180 0.198 1.00 0.22 O ATOM 136 CB ALA A 10 2.152 6.013 2.138 1.00 0.41 C ATOM 0 H ALA A 10 1.830 4.400 3.955 1.00 0.23 H new ATOM 0 HA ALA A 10 0.054 6.082 2.590 1.00 0.28 H new ATOM 0 HB1 ALA A 10 2.078 6.662 1.265 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.419 6.608 3.011 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.920 5.259 1.965 1.00 0.41 H new ATOM 142 N CYS A 11 0.588 3.266 1.080 1.00 0.16 N ATOM 143 CA CYS A 11 0.248 2.491 -0.092 1.00 0.19 C ATOM 144 C CYS A 11 -1.148 2.029 0.123 1.00 0.16 C ATOM 145 O CYS A 11 -2.036 2.185 -0.713 1.00 0.21 O ATOM 146 CB CYS A 11 1.181 1.294 -0.274 1.00 0.27 C ATOM 147 SG CYS A 11 0.540 0.040 -1.434 1.00 0.58 S ATOM 0 H CYS A 11 0.997 2.728 1.844 1.00 0.16 H new ATOM 0 HA CYS A 11 0.349 3.093 -0.995 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.148 1.648 -0.632 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.352 0.826 0.696 1.00 0.27 H new ATOM 152 N ARG A 12 -1.299 1.479 1.315 1.00 0.16 N ATOM 153 CA ARG A 12 -2.554 1.084 1.871 1.00 0.20 C ATOM 154 C ARG A 12 -3.671 2.061 1.532 1.00 0.16 C ATOM 155 O ARG A 12 -4.732 1.664 1.059 1.00 0.16 O ATOM 156 CB ARG A 12 -2.387 1.020 3.373 1.00 0.26 C ATOM 157 CG ARG A 12 -2.246 -0.372 3.963 1.00 0.41 C ATOM 158 CD ARG A 12 -1.288 -1.239 3.190 1.00 0.64 C ATOM 159 NE ARG A 12 -1.960 -1.879 2.063 1.00 1.53 N ATOM 160 CZ ARG A 12 -2.786 -2.919 2.188 1.00 2.10 C ATOM 161 NH1 ARG A 12 -2.981 -3.489 3.370 1.00 2.03 N ATOM 162 NH2 ARG A 12 -3.427 -3.389 1.132 1.00 3.00 N ATOM 0 H ARG A 12 -0.511 1.294 1.936 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.835 0.118 1.451 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.507 1.601 3.647 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.246 1.505 3.836 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -1.904 -0.291 4.995 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -3.224 -0.852 3.988 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.456 -0.635 2.828 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.867 -2.000 3.848 1.00 0.64 H new ATOM 0 HE ARG A 12 -1.788 -1.510 1.128 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -2.497 -3.132 4.194 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -3.615 -4.284 3.455 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.291 -2.956 0.218 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -4.058 -4.184 1.231 1.00 3.00 H new ATOM 176 N TYR A 13 -3.395 3.338 1.768 1.00 0.18 N ATOM 177 CA TYR A 13 -4.355 4.413 1.586 1.00 0.22 C ATOM 178 C TYR A 13 -5.025 4.380 0.213 1.00 0.23 C ATOM 179 O TYR A 13 -6.201 4.717 0.088 1.00 0.31 O ATOM 180 CB TYR A 13 -3.641 5.745 1.785 1.00 0.29 C ATOM 181 CG TYR A 13 -4.560 6.919 1.912 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.324 7.082 3.044 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.666 7.852 0.903 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.179 8.146 3.176 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.520 8.930 1.024 1.00 0.75 C ATOM 186 CZ TYR A 13 -6.238 9.105 2.132 1.00 0.89 C ATOM 187 OH TYR A 13 -7.137 10.141 2.294 1.00 1.11 O ATOM 0 H TYR A 13 -2.484 3.658 2.096 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.147 4.284 2.323 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -3.023 5.683 2.680 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.968 5.913 0.944 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.249 6.359 3.843 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -4.074 7.738 0.007 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.795 8.252 4.057 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.607 9.638 0.213 1.00 0.75 H new ATOM 0 HH TYR A 13 -7.091 10.738 1.518 1.00 1.11 H new ATOM 197 N ASN A 14 -4.287 3.968 -0.813 1.00 0.24 N ATOM 198 CA ASN A 14 -4.812 4.014 -2.167 1.00 0.34 C ATOM 199 C ASN A 14 -4.992 2.609 -2.695 1.00 0.32 C ATOM 200 O ASN A 14 -5.443 2.406 -3.822 1.00 0.46 O ATOM 201 CB ASN A 14 -3.872 4.798 -3.090 1.00 0.48 C ATOM 202 CG ASN A 14 -3.697 6.245 -2.664 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.481 7.115 -3.043 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.657 6.515 -1.889 1.00 2.15 N ATOM 0 H ASN A 14 -3.338 3.604 -0.732 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.777 4.521 -2.145 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -2.898 4.309 -3.108 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.262 4.769 -4.107 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.483 7.473 -1.585 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -2.031 5.765 -1.597 1.00 2.15 H new ATOM 211 N ASN A 15 -4.651 1.640 -1.858 1.00 0.21 N ATOM 212 CA ASN A 15 -4.493 0.266 -2.309 1.00 0.29 C ATOM 213 C ASN A 15 -4.909 -0.751 -1.256 1.00 0.28 C ATOM 214 O ASN A 15 -4.079 -1.496 -0.731 1.00 0.47 O ATOM 215 CB ASN A 15 -3.039 0.053 -2.652 1.00 0.39 C ATOM 216 CG ASN A 15 -2.681 0.472 -4.066 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.516 0.440 -4.971 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.433 0.855 -4.269 1.00 1.75 N ATOM 0 H ASN A 15 -4.478 1.780 -0.863 1.00 0.21 H new ATOM 0 HA ASN A 15 -5.141 0.115 -3.172 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.423 0.613 -1.949 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.794 -1.001 -2.521 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.132 1.138 -5.201 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.771 0.868 -3.493 1.00 1.75 H new HETATM 225 N HYP A 16 -6.199 -0.803 -0.945 1.00 0.19 N HETATM 226 CA HYP A 16 -6.748 -1.687 0.096 1.00 0.28 C HETATM 227 C HYP A 16 -7.160 -3.053 -0.422 1.00 0.34 C HETATM 228 O HYP A 16 -7.439 -3.967 0.346 1.00 0.46 O HETATM 229 CB HYP A 16 -7.936 -0.859 0.533 1.00 0.30 C HETATM 230 CG HYP A 16 -7.997 0.413 -0.286 1.00 0.23 C HETATM 231 CD HYP A 16 -7.251 0.055 -1.520 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.258 1.450 0.355 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.844 0.929 -2.029 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.871 -0.475 -2.243 1.00 0.16 H new HETATM 0 HG HYP A 16 -9.021 0.754 -0.440 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.382 1.106 0.630 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.856 -1.430 0.406 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.854 -0.618 1.593 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.039 -1.944 0.883 1.00 0.28 H new ATOM 240 N HIS A 17 -7.176 -3.186 -1.727 1.00 0.31 N ATOM 241 CA HIS A 17 -7.416 -4.489 -2.345 1.00 0.40 C ATOM 242 C HIS A 17 -6.098 -5.052 -2.867 1.00 0.42 C ATOM 243 O HIS A 17 -6.063 -6.016 -3.628 1.00 0.63 O ATOM 244 CB HIS A 17 -8.497 -4.443 -3.446 1.00 0.64 C ATOM 245 CG HIS A 17 -8.110 -3.758 -4.726 1.00 1.31 C ATOM 246 ND1 HIS A 17 -7.416 -4.390 -5.736 1.00 1.98 N ATOM 247 CD2 HIS A 17 -8.355 -2.503 -5.170 1.00 2.33 C ATOM 248 CE1 HIS A 17 -7.249 -3.555 -6.743 1.00 2.86 C ATOM 249 NE2 HIS A 17 -7.810 -2.404 -6.425 1.00 3.07 N ATOM 0 H HIS A 17 -7.028 -2.421 -2.385 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.813 -5.156 -1.580 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -8.792 -5.466 -3.680 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -9.377 -3.943 -3.042 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -8.881 -1.725 -4.636 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -6.740 -3.776 -7.670 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -7.835 -1.574 -7.017 1.00 3.07 H new ATOM 258 N VAL A 18 -5.015 -4.417 -2.437 1.00 0.43 N ATOM 259 CA VAL A 18 -3.666 -4.892 -2.683 1.00 0.70 C ATOM 260 C VAL A 18 -3.330 -5.989 -1.685 1.00 0.93 C ATOM 261 O VAL A 18 -2.521 -6.880 -1.944 1.00 1.22 O ATOM 262 CB VAL A 18 -2.673 -3.709 -2.554 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.406 -4.089 -1.805 1.00 1.27 C ATOM 264 CG2 VAL A 18 -2.331 -3.157 -3.920 1.00 1.17 C ATOM 0 H VAL A 18 -5.053 -3.549 -1.902 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.591 -5.301 -3.690 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.171 -2.938 -1.967 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -0.746 -3.224 -1.744 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.664 -4.421 -0.799 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -0.899 -4.896 -2.334 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -1.633 -2.327 -3.813 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -1.874 -3.940 -4.525 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -3.240 -2.806 -4.408 1.00 1.17 H new ATOM 274 N CYS A 19 -4.008 -5.916 -0.560 1.00 0.95 N ATOM 275 CA CYS A 19 -3.782 -6.805 0.565 1.00 1.29 C ATOM 276 C CYS A 19 -4.829 -6.526 1.631 1.00 1.66 C ATOM 277 O CYS A 19 -5.667 -7.410 1.897 1.00 2.01 O ATOM 278 CB CYS A 19 -2.372 -6.603 1.128 1.00 1.41 C ATOM 279 SG CYS A 19 -2.040 -7.484 2.688 1.00 1.55 S ATOM 280 OXT CYS A 19 -4.840 -5.395 2.159 1.00 2.28 O ATOM 0 H CYS A 19 -4.743 -5.228 -0.396 1.00 0.95 H new ATOM 0 HA CYS A 19 -3.867 -7.841 0.237 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -1.648 -6.929 0.382 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.208 -5.537 1.287 1.00 1.41 H new TER 285 CYS A 19