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+ -115:sc= 0.271 (180deg=-0.373) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.437 K(o=-0.44,f=-1.6) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.27) USER MOD Single : A 15 ASN : amide:sc= 0.633 K(o=0.63,f=-0.018) USER MOD Single : A 16 HYP OD1 : rot 48:sc= 1.2 USER MOD Single : A 17 HIS : no HD1:sc= -0.0334 X(o=-0.033,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.561 2.428 -4.623 1.00 5.52 N ATOM 2 CA ILE A 1 4.004 2.717 -4.460 1.00 4.76 C ATOM 3 C ILE A 1 4.578 1.915 -3.302 1.00 4.28 C ATOM 4 O ILE A 1 3.834 1.473 -2.427 1.00 4.66 O ATOM 5 CB ILE A 1 4.265 4.218 -4.209 1.00 4.92 C ATOM 6 CG1 ILE A 1 3.593 4.670 -2.907 1.00 5.29 C ATOM 7 CG2 ILE A 1 3.770 5.045 -5.387 1.00 5.46 C ATOM 8 CD1 ILE A 1 3.892 6.105 -2.535 1.00 5.64 C ATOM 0 H1 ILE A 1 2.402 1.959 -5.538 1.00 5.52 H new ATOM 0 H2 ILE A 1 2.243 1.804 -3.854 1.00 5.52 H new ATOM 0 H3 ILE A 1 2.023 3.318 -4.592 1.00 5.52 H new ATOM 0 HA ILE A 1 4.494 2.431 -5.391 1.00 4.76 H new ATOM 0 HB ILE A 1 5.339 4.372 -4.108 1.00 4.92 H new ATOM 0 HG12 ILE A 1 2.514 4.546 -3.003 1.00 5.29 H new ATOM 0 HG13 ILE A 1 3.918 4.018 -2.096 1.00 5.29 H new ATOM 0 HG21 ILE A 1 3.961 6.101 -5.196 1.00 5.46 H new ATOM 0 HG22 ILE A 1 4.295 4.740 -6.292 1.00 5.46 H new ATOM 0 HG23 ILE A 1 2.699 4.888 -5.518 1.00 5.46 H new ATOM 0 HD11 ILE A 1 3.383 6.353 -1.604 1.00 5.64 H new ATOM 0 HD12 ILE A 1 4.967 6.231 -2.406 1.00 5.64 H new ATOM 0 HD13 ILE A 1 3.542 6.767 -3.327 1.00 5.64 H new ATOM 22 N ARG A 2 5.901 1.751 -3.301 1.00 3.61 N ATOM 23 CA ARG A 2 6.616 0.990 -2.291 1.00 3.19 C ATOM 24 C ARG A 2 6.327 -0.510 -2.432 1.00 2.62 C ATOM 25 O ARG A 2 5.203 -0.919 -2.723 1.00 2.55 O ATOM 26 CB ARG A 2 6.221 1.497 -0.912 1.00 2.96 C ATOM 27 CG ARG A 2 7.082 0.988 0.231 1.00 3.63 C ATOM 28 CD ARG A 2 8.463 1.630 0.215 1.00 4.28 C ATOM 29 NE ARG A 2 8.398 3.082 0.382 1.00 4.45 N ATOM 30 CZ ARG A 2 9.432 3.902 0.185 1.00 5.13 C ATOM 31 NH1 ARG A 2 10.606 3.421 -0.203 1.00 5.70 N ATOM 32 NH2 ARG A 2 9.290 5.209 0.365 1.00 5.55 N ATOM 0 H ARG A 2 6.510 2.151 -4.015 1.00 3.61 H new ATOM 0 HA ARG A 2 7.689 1.128 -2.427 1.00 3.19 H new ATOM 0 HB2 ARG A 2 6.258 2.586 -0.918 1.00 2.96 H new ATOM 0 HB3 ARG A 2 5.186 1.215 -0.721 1.00 2.96 H new ATOM 0 HG2 ARG A 2 6.591 1.201 1.181 1.00 3.63 H new ATOM 0 HG3 ARG A 2 7.182 -0.095 0.159 1.00 3.63 H new ATOM 0 HD2 ARG A 2 9.071 1.201 1.012 1.00 4.28 H new ATOM 0 HD3 ARG A 2 8.960 1.396 -0.726 1.00 4.28 H new ATOM 0 HE ARG A 2 7.508 3.492 0.666 1.00 4.45 H new ATOM 0 HH11 ARG A 2 10.722 2.419 -0.353 1.00 5.70 H new ATOM 0 HH12 ARG A 2 11.392 4.053 -0.352 1.00 5.70 H new ATOM 0 HH21 ARG A 2 8.389 5.589 0.655 1.00 5.55 H new ATOM 0 HH22 ARG A 2 10.082 5.834 0.214 1.00 5.55 H new ATOM 46 N ASP A 3 7.350 -1.327 -2.220 1.00 2.41 N ATOM 47 CA ASP A 3 7.218 -2.781 -2.365 1.00 1.97 C ATOM 48 C ASP A 3 6.861 -3.404 -1.030 1.00 1.47 C ATOM 49 O ASP A 3 6.862 -4.619 -0.836 1.00 1.52 O ATOM 50 CB ASP A 3 8.504 -3.387 -2.938 1.00 2.23 C ATOM 51 CG ASP A 3 8.374 -4.863 -3.263 1.00 2.54 C ATOM 52 OD1 ASP A 3 7.750 -5.202 -4.293 1.00 2.56 O ATOM 53 OD2 ASP A 3 8.887 -5.694 -2.486 1.00 2.93 O ATOM 0 H ASP A 3 8.282 -1.014 -1.947 1.00 2.41 H new ATOM 0 HA ASP A 3 6.413 -2.995 -3.068 1.00 1.97 H new ATOM 0 HB2 ASP A 3 8.782 -2.845 -3.842 1.00 2.23 H new ATOM 0 HB3 ASP A 3 9.314 -3.249 -2.222 1.00 2.23 H new ATOM 58 N GLU A 4 6.535 -2.529 -0.125 1.00 1.25 N ATOM 59 CA GLU A 4 6.068 -2.886 1.195 1.00 0.88 C ATOM 60 C GLU A 4 4.625 -2.446 1.346 1.00 0.63 C ATOM 61 O GLU A 4 4.151 -2.195 2.444 1.00 0.55 O ATOM 62 CB GLU A 4 6.912 -2.203 2.258 1.00 1.18 C ATOM 63 CG GLU A 4 8.331 -2.738 2.380 1.00 1.47 C ATOM 64 CD GLU A 4 8.378 -4.210 2.731 1.00 2.33 C ATOM 65 OE1 GLU A 4 8.105 -4.556 3.899 1.00 2.66 O ATOM 66 OE2 GLU A 4 8.694 -5.031 1.843 1.00 3.19 O ATOM 0 H GLU A 4 6.585 -1.522 -0.281 1.00 1.25 H new ATOM 0 HA GLU A 4 6.148 -3.966 1.320 1.00 0.88 H new ATOM 0 HB2 GLU A 4 6.957 -1.137 2.037 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.414 -2.308 3.222 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.857 -2.577 1.439 1.00 1.47 H new ATOM 0 HG3 GLU A 4 8.863 -2.171 3.143 1.00 1.47 H new ATOM 73 N CYS A 5 3.950 -2.354 0.215 1.00 0.67 N ATOM 74 CA CYS A 5 2.626 -1.738 0.116 1.00 0.59 C ATOM 75 C CYS A 5 1.628 -2.294 1.130 1.00 0.48 C ATOM 76 O CYS A 5 0.820 -1.546 1.675 1.00 0.51 O ATOM 77 CB CYS A 5 2.065 -1.905 -1.297 1.00 0.74 C ATOM 78 SG CYS A 5 0.478 -1.049 -1.570 1.00 1.22 S ATOM 0 H CYS A 5 4.304 -2.707 -0.674 1.00 0.67 H new ATOM 0 HA CYS A 5 2.763 -0.681 0.344 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.796 -1.531 -2.014 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.933 -2.967 -1.501 1.00 0.74 H new ATOM 83 N CYS A 6 1.697 -3.591 1.405 1.00 0.47 N ATOM 84 CA CYS A 6 0.727 -4.224 2.293 1.00 0.51 C ATOM 85 C CYS A 6 0.994 -3.822 3.741 1.00 0.37 C ATOM 86 O CYS A 6 0.098 -3.844 4.587 1.00 0.47 O ATOM 87 CB CYS A 6 0.767 -5.748 2.146 1.00 0.67 C ATOM 88 SG CYS A 6 -0.644 -6.600 2.922 1.00 0.93 S ATOM 0 H CYS A 6 2.407 -4.221 1.031 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.269 -3.881 2.012 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.793 -6.001 1.086 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.692 -6.122 2.586 1.00 0.67 H new ATOM 93 N SER A 7 2.228 -3.440 4.017 1.00 0.26 N ATOM 94 CA SER A 7 2.595 -2.936 5.327 1.00 0.30 C ATOM 95 C SER A 7 2.454 -1.426 5.350 1.00 0.25 C ATOM 96 O SER A 7 2.079 -0.837 6.361 1.00 0.36 O ATOM 97 CB SER A 7 4.043 -3.277 5.646 1.00 0.42 C ATOM 98 OG SER A 7 4.247 -3.420 7.044 1.00 1.13 O ATOM 0 H SER A 7 2.996 -3.470 3.347 1.00 0.26 H new ATOM 0 HA SER A 7 1.937 -3.397 6.064 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.320 -4.202 5.140 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.696 -2.494 5.260 1.00 0.42 H new ATOM 0 HG SER A 7 5.186 -3.641 7.217 1.00 1.13 H new ATOM 104 N ASN A 8 2.734 -0.817 4.207 1.00 0.17 N ATOM 105 CA ASN A 8 2.907 0.617 4.120 1.00 0.19 C ATOM 106 C ASN A 8 1.561 1.326 4.111 1.00 0.15 C ATOM 107 O ASN A 8 0.833 1.273 3.115 1.00 0.13 O ATOM 108 CB ASN A 8 3.694 0.971 2.854 1.00 0.28 C ATOM 109 CG ASN A 8 3.875 2.468 2.658 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.880 3.242 3.614 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.038 2.884 1.410 1.00 1.48 N ATOM 0 H ASN A 8 2.846 -1.306 3.319 1.00 0.17 H new ATOM 0 HA ASN A 8 3.464 0.950 4.996 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.674 0.496 2.899 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.179 0.558 1.987 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.174 3.876 1.217 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.028 2.212 0.643 1.00 1.48 H new ATOM 118 N PRO A 9 1.223 2.015 5.212 1.00 0.21 N ATOM 119 CA PRO A 9 -0.056 2.708 5.369 1.00 0.25 C ATOM 120 C PRO A 9 -0.298 3.719 4.258 1.00 0.22 C ATOM 121 O PRO A 9 -1.435 3.954 3.850 1.00 0.26 O ATOM 122 CB PRO A 9 0.114 3.417 6.714 1.00 0.36 C ATOM 123 CG PRO A 9 1.079 2.589 7.447 1.00 0.76 C ATOM 124 CD PRO A 9 2.068 2.188 6.407 1.00 0.32 C ATOM 0 HA PRO A 9 -0.910 2.032 5.326 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.483 4.434 6.583 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.834 3.488 7.248 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.552 3.147 8.255 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.599 1.721 7.898 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.831 2.952 6.257 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.587 1.267 6.674 1.00 0.32 H new ATOM 132 N ALA A 10 0.785 4.295 3.760 1.00 0.23 N ATOM 133 CA ALA A 10 0.708 5.294 2.706 1.00 0.28 C ATOM 134 C ALA A 10 0.314 4.678 1.365 1.00 0.20 C ATOM 135 O ALA A 10 -0.252 5.360 0.514 1.00 0.22 O ATOM 136 CB ALA A 10 2.034 6.026 2.575 1.00 0.41 C ATOM 0 H ALA A 10 1.733 4.086 4.071 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.070 6.004 2.985 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.962 6.771 1.782 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.271 6.520 3.517 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.821 5.312 2.332 1.00 0.41 H new ATOM 142 N CYS A 11 0.588 3.388 1.172 1.00 0.16 N ATOM 143 CA CYS A 11 0.344 2.778 -0.118 1.00 0.19 C ATOM 144 C CYS A 11 -1.040 2.251 -0.049 1.00 0.16 C ATOM 145 O CYS A 11 -1.880 2.455 -0.926 1.00 0.21 O ATOM 146 CB CYS A 11 1.315 1.638 -0.410 1.00 0.27 C ATOM 147 SG CYS A 11 1.030 0.847 -2.031 1.00 0.58 S ATOM 0 H CYS A 11 0.971 2.763 1.881 1.00 0.16 H new ATOM 0 HA CYS A 11 0.482 3.507 -0.917 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.335 2.020 -0.374 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.228 0.886 0.374 1.00 0.27 H new ATOM 152 N ARG A 12 -1.231 1.570 1.060 1.00 0.16 N ATOM 153 CA ARG A 12 -2.488 1.052 1.482 1.00 0.20 C ATOM 154 C ARG A 12 -3.627 2.054 1.330 1.00 0.16 C ATOM 155 O ARG A 12 -4.749 1.678 0.998 1.00 0.16 O ATOM 156 CB ARG A 12 -2.329 0.636 2.922 1.00 0.26 C ATOM 157 CG ARG A 12 -1.979 -0.825 3.082 1.00 0.41 C ATOM 158 CD ARG A 12 -1.083 -1.052 4.281 1.00 0.64 C ATOM 159 NE ARG A 12 -1.683 -0.574 5.526 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.575 -1.202 6.697 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.948 -2.373 6.775 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.121 -0.669 7.783 1.00 3.00 N ATOM 0 H ARG A 12 -0.474 1.360 1.711 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.761 0.208 0.849 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.551 1.243 3.385 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.255 0.842 3.458 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.893 -1.409 3.193 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.480 -1.182 2.181 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.865 -2.116 4.371 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.132 -0.544 4.121 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.218 0.294 5.497 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.547 -2.794 5.937 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.868 -2.850 7.673 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.621 0.218 7.720 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.041 -1.146 8.681 1.00 3.00 H new ATOM 176 N TYR A 13 -3.323 3.326 1.563 1.00 0.18 N ATOM 177 CA TYR A 13 -4.282 4.405 1.420 1.00 0.22 C ATOM 178 C TYR A 13 -4.974 4.375 0.054 1.00 0.23 C ATOM 179 O TYR A 13 -6.145 4.734 -0.066 1.00 0.31 O ATOM 180 CB TYR A 13 -3.555 5.729 1.623 1.00 0.29 C ATOM 181 CG TYR A 13 -4.408 6.940 1.429 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.363 7.302 2.354 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.234 7.727 0.316 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.137 8.429 2.168 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.994 8.849 0.116 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.946 9.203 1.045 1.00 0.89 C ATOM 187 OH TYR A 13 -6.709 10.332 0.850 1.00 1.11 O ATOM 0 H TYR A 13 -2.397 3.635 1.858 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.063 4.285 2.171 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -3.140 5.750 2.631 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.714 5.777 0.931 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.508 6.696 3.236 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.485 7.456 -0.414 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.886 8.702 2.897 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.847 9.453 -0.767 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.446 10.763 0.010 1.00 1.11 H new ATOM 197 N ASN A 14 -4.256 3.928 -0.970 1.00 0.24 N ATOM 198 CA ASN A 14 -4.794 3.913 -2.320 1.00 0.34 C ATOM 199 C ASN A 14 -4.961 2.471 -2.762 1.00 0.32 C ATOM 200 O ASN A 14 -5.483 2.170 -3.832 1.00 0.46 O ATOM 201 CB ASN A 14 -3.852 4.673 -3.264 1.00 0.48 C ATOM 202 CG ASN A 14 -4.365 4.759 -4.691 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.061 3.906 -5.528 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.134 5.795 -4.982 1.00 2.15 N ATOM 0 H ASN A 14 -3.303 3.573 -0.889 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.765 4.407 -2.345 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.701 5.682 -2.879 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -2.878 4.183 -3.265 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.499 5.910 -5.928 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -5.363 6.479 -4.261 1.00 2.15 H new ATOM 211 N ASN A 15 -4.538 1.578 -1.885 1.00 0.21 N ATOM 212 CA ASN A 15 -4.352 0.184 -2.235 1.00 0.29 C ATOM 213 C ASN A 15 -4.827 -0.742 -1.126 1.00 0.28 C ATOM 214 O ASN A 15 -4.034 -1.435 -0.493 1.00 0.47 O ATOM 215 CB ASN A 15 -2.879 -0.040 -2.484 1.00 0.39 C ATOM 216 CG ASN A 15 -2.402 0.537 -3.803 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.520 -0.095 -4.852 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.840 1.735 -3.760 1.00 1.75 N ATOM 0 H ASN A 15 -4.315 1.799 -0.914 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.941 -0.042 -3.124 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.307 0.408 -1.671 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.673 -1.110 -2.467 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.487 2.164 -4.616 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.760 2.229 -2.871 1.00 1.75 H new HETATM 225 N HYP A 16 -6.130 -0.759 -0.878 1.00 0.19 N HETATM 226 CA HYP A 16 -6.737 -1.531 0.215 1.00 0.28 C HETATM 227 C HYP A 16 -7.170 -2.909 -0.236 1.00 0.34 C HETATM 228 O HYP A 16 -7.561 -3.762 0.558 1.00 0.46 O HETATM 229 CB HYP A 16 -7.919 -0.629 0.525 1.00 0.30 C HETATM 230 CG HYP A 16 -7.954 0.525 -0.463 1.00 0.23 C HETATM 231 CD HYP A 16 -7.152 0.015 -1.605 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.250 1.649 0.051 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.720 0.818 -2.202 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.740 -0.605 -2.283 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.975 0.827 -0.697 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.382 1.359 0.403 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.847 -1.197 0.469 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.840 -0.247 1.543 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.081 -1.741 1.059 1.00 0.28 H new ATOM 240 N HIS A 17 -7.062 -3.109 -1.526 1.00 0.31 N ATOM 241 CA HIS A 17 -7.384 -4.381 -2.153 1.00 0.40 C ATOM 242 C HIS A 17 -6.082 -5.093 -2.513 1.00 0.42 C ATOM 243 O HIS A 17 -6.070 -6.103 -3.214 1.00 0.63 O ATOM 244 CB HIS A 17 -8.246 -4.145 -3.403 1.00 0.64 C ATOM 245 CG HIS A 17 -8.920 -5.375 -3.926 1.00 1.31 C ATOM 246 ND1 HIS A 17 -8.500 -6.045 -5.053 1.00 1.98 N ATOM 247 CD2 HIS A 17 -10.000 -6.050 -3.472 1.00 2.33 C ATOM 248 CE1 HIS A 17 -9.292 -7.077 -5.269 1.00 2.86 C ATOM 249 NE2 HIS A 17 -10.212 -7.106 -4.322 1.00 3.07 N ATOM 0 H HIS A 17 -6.747 -2.393 -2.181 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.954 -5.006 -1.466 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -9.006 -3.399 -3.171 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -7.618 -3.726 -4.190 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -10.588 -5.803 -2.600 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -9.203 -7.780 -6.084 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -10.956 -7.798 -4.237 1.00 3.07 H new ATOM 258 N VAL A 18 -4.984 -4.543 -2.013 1.00 0.43 N ATOM 259 CA VAL A 18 -3.660 -5.064 -2.278 1.00 0.70 C ATOM 260 C VAL A 18 -3.335 -6.224 -1.346 1.00 0.93 C ATOM 261 O VAL A 18 -2.639 -7.170 -1.717 1.00 1.22 O ATOM 262 CB VAL A 18 -2.625 -3.922 -2.147 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.330 -4.378 -1.505 1.00 1.27 C ATOM 264 CG2 VAL A 18 -2.357 -3.314 -3.510 1.00 1.17 C ATOM 0 H VAL A 18 -4.992 -3.720 -1.411 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.623 -5.453 -3.295 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.053 -3.168 -1.486 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -0.641 -3.536 -1.438 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.534 -4.760 -0.505 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -0.882 -5.167 -2.110 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -1.627 -2.510 -3.413 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -1.966 -4.080 -4.180 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -3.285 -2.914 -3.919 1.00 1.17 H new ATOM 274 N CYS A 19 -3.875 -6.149 -0.152 1.00 0.95 N ATOM 275 CA CYS A 19 -3.678 -7.189 0.848 1.00 1.29 C ATOM 276 C CYS A 19 -4.810 -8.207 0.787 1.00 1.66 C ATOM 277 O CYS A 19 -5.823 -8.015 1.493 1.00 2.01 O ATOM 278 CB CYS A 19 -3.598 -6.581 2.248 1.00 1.41 C ATOM 279 SG CYS A 19 -2.223 -5.408 2.473 1.00 1.55 S ATOM 280 OXT CYS A 19 -4.693 -9.190 0.025 1.00 2.28 O ATOM 0 H CYS A 19 -4.460 -5.374 0.159 1.00 0.95 H new ATOM 0 HA CYS A 19 -2.737 -7.695 0.632 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -4.536 -6.070 2.464 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -3.498 -7.386 2.976 1.00 1.41 H new TER 285 CYS A 19