USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=5 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 Set 1.1: A 14 ASN :FLIP amide:sc= -0.014 X(o=-0.024,f=0.12) USER MOD Set 1.2: A 15 ASN : amide:sc= 0.132 X(o=0.12,f=0) USER MOD Single : A 1 ILE N :NH3+ -167:sc= -0.0848 (180deg=-0.411) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -3.91! C(o=-3.9!,f=-3.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HYP OD1 : rot 52:sc= 0.992 USER MOD Single : A 17 HIS : no HD1:sc= -0.0729 X(o=-0.073,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.006 4.266 -5.549 1.00 5.52 N ATOM 2 CA ILE A 1 6.081 3.231 -5.042 1.00 4.76 C ATOM 3 C ILE A 1 6.842 2.248 -4.169 1.00 4.28 C ATOM 4 O ILE A 1 7.934 1.802 -4.524 1.00 4.66 O ATOM 5 CB ILE A 1 5.396 2.467 -6.195 1.00 4.92 C ATOM 6 CG1 ILE A 1 4.733 3.448 -7.169 1.00 5.29 C ATOM 7 CG2 ILE A 1 4.370 1.482 -5.656 1.00 5.46 C ATOM 8 CD1 ILE A 1 3.694 4.344 -6.525 1.00 5.64 C ATOM 0 H1 ILE A 1 6.459 5.051 -5.957 1.00 5.52 H new ATOM 0 H2 ILE A 1 7.591 4.622 -4.766 1.00 5.52 H new ATOM 0 H3 ILE A 1 7.620 3.855 -6.281 1.00 5.52 H new ATOM 0 HA ILE A 1 5.308 3.731 -4.459 1.00 4.76 H new ATOM 0 HB ILE A 1 6.160 1.905 -6.732 1.00 4.92 H new ATOM 0 HG12 ILE A 1 5.504 4.070 -7.624 1.00 5.29 H new ATOM 0 HG13 ILE A 1 4.263 2.884 -7.974 1.00 5.29 H new ATOM 0 HG21 ILE A 1 3.900 0.955 -6.487 1.00 5.46 H new ATOM 0 HG22 ILE A 1 4.864 0.763 -5.003 1.00 5.46 H new ATOM 0 HG23 ILE A 1 3.609 2.021 -5.092 1.00 5.46 H new ATOM 0 HD11 ILE A 1 3.270 5.009 -7.277 1.00 5.64 H new ATOM 0 HD12 ILE A 1 2.902 3.731 -6.095 1.00 5.64 H new ATOM 0 HD13 ILE A 1 4.162 4.937 -5.739 1.00 5.64 H new ATOM 22 N ARG A 2 6.257 1.912 -3.036 1.00 3.61 N ATOM 23 CA ARG A 2 6.914 1.083 -2.042 1.00 3.19 C ATOM 24 C ARG A 2 6.848 -0.386 -2.425 1.00 2.62 C ATOM 25 O ARG A 2 5.926 -0.820 -3.110 1.00 2.55 O ATOM 26 CB ARG A 2 6.250 1.279 -0.676 1.00 2.96 C ATOM 27 CG ARG A 2 6.266 2.717 -0.184 1.00 3.63 C ATOM 28 CD ARG A 2 7.661 3.168 0.217 1.00 4.28 C ATOM 29 NE ARG A 2 8.214 2.346 1.293 1.00 4.45 N ATOM 30 CZ ARG A 2 7.958 2.535 2.587 1.00 5.13 C ATOM 31 NH1 ARG A 2 7.121 3.493 2.975 1.00 5.70 N ATOM 32 NH2 ARG A 2 8.535 1.757 3.496 1.00 5.55 N ATOM 0 H ARG A 2 5.315 2.205 -2.778 1.00 3.61 H new ATOM 0 HA ARG A 2 7.960 1.384 -1.992 1.00 3.19 H new ATOM 0 HB2 ARG A 2 5.217 0.936 -0.733 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.755 0.649 0.056 1.00 2.96 H new ATOM 0 HG2 ARG A 2 5.885 3.372 -0.967 1.00 3.63 H new ATOM 0 HG3 ARG A 2 5.594 2.816 0.669 1.00 3.63 H new ATOM 0 HD2 ARG A 2 8.320 3.122 -0.650 1.00 4.28 H new ATOM 0 HD3 ARG A 2 7.627 4.209 0.537 1.00 4.28 H new ATOM 0 HE ARG A 2 8.835 1.579 1.036 1.00 4.45 H new ATOM 0 HH11 ARG A 2 6.670 4.089 2.280 1.00 5.70 H new ATOM 0 HH12 ARG A 2 6.930 3.632 3.967 1.00 5.70 H new ATOM 0 HH21 ARG A 2 9.173 1.017 3.203 1.00 5.55 H new ATOM 0 HH22 ARG A 2 8.341 1.900 4.487 1.00 5.55 H new ATOM 46 N ASP A 3 7.836 -1.141 -1.975 1.00 2.41 N ATOM 47 CA ASP A 3 7.823 -2.593 -2.127 1.00 1.97 C ATOM 48 C ASP A 3 7.343 -3.198 -0.824 1.00 1.47 C ATOM 49 O ASP A 3 7.274 -4.410 -0.627 1.00 1.52 O ATOM 50 CB ASP A 3 9.214 -3.117 -2.508 1.00 2.23 C ATOM 51 CG ASP A 3 9.212 -4.597 -2.850 1.00 2.54 C ATOM 52 OD1 ASP A 3 8.806 -4.956 -3.975 1.00 2.56 O ATOM 53 OD2 ASP A 3 9.613 -5.410 -1.995 1.00 2.93 O ATOM 0 H ASP A 3 8.661 -0.775 -1.500 1.00 2.41 H new ATOM 0 HA ASP A 3 7.148 -2.879 -2.934 1.00 1.97 H new ATOM 0 HB2 ASP A 3 9.589 -2.552 -3.361 1.00 2.23 H new ATOM 0 HB3 ASP A 3 9.903 -2.941 -1.682 1.00 2.23 H new ATOM 58 N GLU A 4 6.987 -2.292 0.045 1.00 1.25 N ATOM 59 CA GLU A 4 6.473 -2.591 1.362 1.00 0.88 C ATOM 60 C GLU A 4 5.025 -2.154 1.446 1.00 0.63 C ATOM 61 O GLU A 4 4.509 -1.847 2.514 1.00 0.55 O ATOM 62 CB GLU A 4 7.278 -1.842 2.400 1.00 1.18 C ATOM 63 CG GLU A 4 8.718 -2.303 2.524 1.00 1.47 C ATOM 64 CD GLU A 4 9.556 -1.340 3.331 1.00 2.33 C ATOM 65 OE1 GLU A 4 9.714 -1.556 4.548 1.00 2.66 O ATOM 66 OE2 GLU A 4 10.052 -0.350 2.751 1.00 3.19 O ATOM 0 H GLU A 4 7.047 -1.292 -0.146 1.00 1.25 H new ATOM 0 HA GLU A 4 6.546 -3.663 1.545 1.00 0.88 H new ATOM 0 HB2 GLU A 4 7.268 -0.780 2.154 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.790 -1.949 3.369 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.744 -3.287 2.993 1.00 1.47 H new ATOM 0 HG3 GLU A 4 9.150 -2.413 1.529 1.00 1.47 H new ATOM 73 N CYS A 5 4.391 -2.121 0.297 1.00 0.67 N ATOM 74 CA CYS A 5 3.072 -1.565 0.131 1.00 0.59 C ATOM 75 C CYS A 5 2.024 -2.241 1.009 1.00 0.48 C ATOM 76 O CYS A 5 1.059 -1.602 1.423 1.00 0.51 O ATOM 77 CB CYS A 5 2.690 -1.675 -1.332 1.00 0.74 C ATOM 78 SG CYS A 5 2.990 -0.155 -2.288 1.00 1.22 S ATOM 0 H CYS A 5 4.789 -2.489 -0.567 1.00 0.67 H new ATOM 0 HA CYS A 5 3.099 -0.522 0.448 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.251 -2.493 -1.783 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.634 -1.935 -1.403 1.00 0.74 H new ATOM 83 N CYS A 6 2.219 -3.515 1.312 1.00 0.47 N ATOM 84 CA CYS A 6 1.253 -4.245 2.120 1.00 0.51 C ATOM 85 C CYS A 6 1.410 -3.879 3.594 1.00 0.37 C ATOM 86 O CYS A 6 0.462 -3.958 4.376 1.00 0.47 O ATOM 87 CB CYS A 6 1.402 -5.756 1.922 1.00 0.67 C ATOM 88 SG CYS A 6 -0.122 -6.677 2.298 1.00 0.93 S ATOM 0 H CYS A 6 3.028 -4.061 1.015 1.00 0.47 H new ATOM 0 HA CYS A 6 0.252 -3.960 1.794 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.695 -5.954 0.891 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.208 -6.122 2.558 1.00 0.67 H new ATOM 93 N SER A 7 2.610 -3.466 3.962 1.00 0.26 N ATOM 94 CA SER A 7 2.876 -2.967 5.298 1.00 0.30 C ATOM 95 C SER A 7 2.561 -1.494 5.397 1.00 0.25 C ATOM 96 O SER A 7 2.163 -0.998 6.449 1.00 0.36 O ATOM 97 CB SER A 7 4.343 -3.141 5.655 1.00 0.42 C ATOM 98 OG SER A 7 4.582 -4.383 6.293 1.00 1.13 O ATOM 0 H SER A 7 3.423 -3.467 3.346 1.00 0.26 H new ATOM 0 HA SER A 7 2.245 -3.536 5.981 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.948 -3.074 4.751 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.657 -2.329 6.310 1.00 0.42 H new ATOM 0 HG SER A 7 5.535 -4.463 6.507 1.00 1.13 H new ATOM 104 N ASN A 8 2.740 -0.802 4.290 1.00 0.17 N ATOM 105 CA ASN A 8 2.788 0.640 4.310 1.00 0.19 C ATOM 106 C ASN A 8 1.396 1.245 4.180 1.00 0.15 C ATOM 107 O ASN A 8 0.783 1.180 3.108 1.00 0.13 O ATOM 108 CB ASN A 8 3.674 1.143 3.172 1.00 0.28 C ATOM 109 CG ASN A 8 3.718 2.656 3.086 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.620 3.355 4.091 1.00 1.79 O ATOM 111 ND2 ASN A 8 3.850 3.171 1.877 1.00 1.48 N ATOM 0 H ASN A 8 2.854 -1.218 3.366 1.00 0.17 H new ATOM 0 HA ASN A 8 3.205 0.950 5.268 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.686 0.762 3.310 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.308 0.741 2.228 1.00 0.28 H new ATOM 0 HD21 ASN A 8 3.873 4.183 1.754 1.00 1.48 H new ATOM 0 HD22 ASN A 8 3.929 2.556 1.067 1.00 1.48 H new ATOM 118 N PRO A 9 0.890 1.861 5.260 1.00 0.21 N ATOM 119 CA PRO A 9 -0.425 2.507 5.283 1.00 0.25 C ATOM 120 C PRO A 9 -0.570 3.558 4.190 1.00 0.22 C ATOM 121 O PRO A 9 -1.666 3.799 3.688 1.00 0.26 O ATOM 122 CB PRO A 9 -0.446 3.169 6.660 1.00 0.36 C ATOM 123 CG PRO A 9 0.438 2.337 7.483 1.00 0.76 C ATOM 124 CD PRO A 9 1.559 1.978 6.568 1.00 0.32 C ATOM 0 HA PRO A 9 -1.239 1.803 5.110 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.090 4.198 6.611 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.456 3.200 7.070 1.00 0.36 H new ATOM 0 HG2 PRO A 9 0.796 2.880 8.357 1.00 0.76 H new ATOM 0 HG3 PRO A 9 -0.078 1.449 7.849 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.334 2.744 6.558 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.038 1.044 6.862 1.00 0.32 H new ATOM 132 N ALA A 10 0.546 4.177 3.828 1.00 0.23 N ATOM 133 CA ALA A 10 0.553 5.218 2.809 1.00 0.28 C ATOM 134 C ALA A 10 0.284 4.657 1.412 1.00 0.20 C ATOM 135 O ALA A 10 -0.237 5.364 0.553 1.00 0.22 O ATOM 136 CB ALA A 10 1.876 5.967 2.825 1.00 0.41 C ATOM 0 H ALA A 10 1.462 3.975 4.227 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.256 5.909 3.048 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.865 6.741 2.058 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.022 6.427 3.802 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.691 5.271 2.626 1.00 0.41 H new ATOM 142 N CYS A 11 0.609 3.386 1.184 1.00 0.16 N ATOM 143 CA CYS A 11 0.455 2.819 -0.142 1.00 0.19 C ATOM 144 C CYS A 11 -0.918 2.257 -0.161 1.00 0.16 C ATOM 145 O CYS A 11 -1.725 2.477 -1.065 1.00 0.21 O ATOM 146 CB CYS A 11 1.484 1.720 -0.415 1.00 0.27 C ATOM 147 SG CYS A 11 1.286 0.920 -2.043 1.00 0.58 S ATOM 0 H CYS A 11 0.973 2.745 1.889 1.00 0.16 H new ATOM 0 HA CYS A 11 0.612 3.573 -0.914 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.485 2.147 -0.349 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.409 0.962 0.364 1.00 0.27 H new ATOM 152 N ARG A 12 -1.153 1.551 0.924 1.00 0.16 N ATOM 153 CA ARG A 12 -2.421 1.008 1.271 1.00 0.20 C ATOM 154 C ARG A 12 -3.546 2.038 1.192 1.00 0.16 C ATOM 155 O ARG A 12 -4.699 1.687 0.947 1.00 0.16 O ATOM 156 CB ARG A 12 -2.297 0.464 2.669 1.00 0.26 C ATOM 157 CG ARG A 12 -1.948 -1.008 2.710 1.00 0.41 C ATOM 158 CD ARG A 12 -1.107 -1.341 3.925 1.00 0.64 C ATOM 159 NE ARG A 12 -1.715 -0.873 5.168 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.453 -1.392 6.365 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.662 -2.452 6.477 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.003 -0.864 7.451 1.00 3.00 N ATOM 0 H ARG A 12 -0.427 1.339 1.608 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.688 0.227 0.559 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.532 1.027 3.204 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.237 0.622 3.198 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.863 -1.600 2.725 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.406 -1.281 1.804 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.962 -2.420 3.978 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.120 -0.892 3.815 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.381 -0.102 5.115 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.252 -2.873 5.643 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.464 -2.846 7.397 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.626 -0.061 7.368 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.803 -1.261 8.369 1.00 3.00 H new ATOM 176 N TYR A 13 -3.200 3.304 1.401 1.00 0.18 N ATOM 177 CA TYR A 13 -4.141 4.401 1.302 1.00 0.22 C ATOM 178 C TYR A 13 -4.932 4.343 -0.002 1.00 0.23 C ATOM 179 O TYR A 13 -6.137 4.588 -0.020 1.00 0.31 O ATOM 180 CB TYR A 13 -3.381 5.717 1.405 1.00 0.29 C ATOM 181 CG TYR A 13 -4.254 6.929 1.399 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.025 7.229 2.497 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.303 7.765 0.305 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.834 8.335 2.515 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.113 8.883 0.306 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.861 9.177 1.357 1.00 0.89 C ATOM 187 OH TYR A 13 -6.684 10.280 1.432 1.00 1.11 O ATOM 0 H TYR A 13 -2.253 3.594 1.645 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.858 4.323 2.119 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.791 5.712 2.321 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.679 5.784 0.574 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.993 6.582 3.361 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.701 7.543 -0.564 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.436 8.566 3.381 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.136 9.525 -0.562 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.629 10.787 0.595 1.00 1.11 H new ATOM 197 N ASN A 14 -4.257 4.018 -1.092 1.00 0.24 N ATOM 198 CA ASN A 14 -4.918 3.926 -2.381 1.00 0.34 C ATOM 199 C ASN A 14 -4.868 2.485 -2.854 1.00 0.32 C ATOM 200 O ASN A 14 -5.143 2.170 -4.009 1.00 0.46 O ATOM 201 CB ASN A 14 -4.287 4.891 -3.393 1.00 0.48 C ATOM 202 CG ASN A 14 -2.837 4.582 -3.706 1.00 1.36 C ATOM 203 OD1 ASN A 14 -2.606 3.919 -4.825 1.00 2.20 O flip ATOM 204 ND2 ASN A 14 -1.933 4.970 -2.967 1.00 2.15 N flip ATOM 0 H ASN A 14 -3.258 3.815 -1.110 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.962 4.224 -2.284 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.863 4.862 -4.318 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.357 5.907 -3.005 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.156 5.479 -2.112 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -0.960 4.783 -3.210 1.00 2.15 H new ATOM 211 N ASN A 15 -4.522 1.614 -1.919 1.00 0.21 N ATOM 212 CA ASN A 15 -4.312 0.202 -2.196 1.00 0.29 C ATOM 213 C ASN A 15 -4.872 -0.670 -1.079 1.00 0.28 C ATOM 214 O ASN A 15 -4.132 -1.374 -0.398 1.00 0.47 O ATOM 215 CB ASN A 15 -2.825 -0.054 -2.318 1.00 0.39 C ATOM 216 CG ASN A 15 -2.284 0.158 -3.716 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.389 -0.715 -4.575 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.665 1.303 -3.941 1.00 1.75 N ATOM 0 H ASN A 15 -4.378 1.868 -0.942 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.829 -0.050 -3.122 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.294 0.603 -1.629 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.615 -1.078 -2.008 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.252 1.489 -4.855 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.600 2.002 -3.201 1.00 1.75 H new HETATM 225 N HYP A 16 -6.182 -0.631 -0.874 1.00 0.19 N HETATM 226 CA HYP A 16 -6.846 -1.324 0.243 1.00 0.28 C HETATM 227 C HYP A 16 -7.266 -2.735 -0.113 1.00 0.34 C HETATM 228 O HYP A 16 -7.705 -3.513 0.733 1.00 0.46 O HETATM 229 CB HYP A 16 -8.037 -0.406 0.438 1.00 0.30 C HETATM 230 CG HYP A 16 -7.990 0.708 -0.589 1.00 0.23 C HETATM 231 CD HYP A 16 -7.156 0.133 -1.675 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.268 1.820 -0.077 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.682 0.900 -2.287 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.730 -0.502 -2.349 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.988 1.034 -0.883 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.397 1.519 0.257 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.964 -0.970 0.337 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -8.026 0.012 1.445 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.222 -1.471 1.125 1.00 0.28 H new ATOM 240 N HIS A 17 -7.115 -3.041 -1.374 1.00 0.31 N ATOM 241 CA HIS A 17 -7.384 -4.374 -1.892 1.00 0.40 C ATOM 242 C HIS A 17 -6.062 -5.078 -2.184 1.00 0.42 C ATOM 243 O HIS A 17 -6.029 -6.254 -2.540 1.00 0.63 O ATOM 244 CB HIS A 17 -8.254 -4.286 -3.156 1.00 0.64 C ATOM 245 CG HIS A 17 -8.711 -5.611 -3.688 1.00 1.31 C ATOM 246 ND1 HIS A 17 -9.752 -6.327 -3.137 1.00 1.98 N ATOM 247 CD2 HIS A 17 -8.268 -6.348 -4.735 1.00 2.33 C ATOM 248 CE1 HIS A 17 -9.928 -7.443 -3.819 1.00 2.86 C ATOM 249 NE2 HIS A 17 -9.041 -7.479 -4.793 1.00 3.07 N ATOM 0 H HIS A 17 -6.801 -2.376 -2.081 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.932 -4.953 -1.149 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -9.130 -3.675 -2.938 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -7.691 -3.770 -3.934 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -7.457 -6.092 -5.400 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -10.672 -8.198 -3.614 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -8.945 -8.227 -5.479 1.00 3.07 H new ATOM 258 N VAL A 18 -4.970 -4.339 -2.013 1.00 0.43 N ATOM 259 CA VAL A 18 -3.639 -4.847 -2.271 1.00 0.70 C ATOM 260 C VAL A 18 -3.225 -5.881 -1.224 1.00 0.93 C ATOM 261 O VAL A 18 -2.295 -6.662 -1.433 1.00 1.22 O ATOM 262 CB VAL A 18 -2.638 -3.676 -2.333 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.887 -3.491 -1.028 1.00 1.27 C ATOM 264 CG2 VAL A 18 -1.687 -3.849 -3.492 1.00 1.17 C ATOM 0 H VAL A 18 -4.990 -3.371 -1.691 1.00 0.43 H new ATOM 0 HA VAL A 18 -3.640 -5.355 -3.235 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.214 -2.765 -2.493 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -1.194 -2.655 -1.122 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -2.596 -3.286 -0.226 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.330 -4.399 -0.797 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -0.989 -3.012 -3.518 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -1.133 -4.780 -3.372 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -2.251 -3.880 -4.424 1.00 1.17 H new ATOM 274 N CYS A 19 -3.936 -5.891 -0.111 1.00 0.95 N ATOM 275 CA CYS A 19 -3.701 -6.863 0.946 1.00 1.29 C ATOM 276 C CYS A 19 -4.999 -7.576 1.291 1.00 1.66 C ATOM 277 O CYS A 19 -5.841 -6.975 1.992 1.00 2.01 O ATOM 278 CB CYS A 19 -3.128 -6.192 2.197 1.00 1.41 C ATOM 279 SG CYS A 19 -1.568 -5.302 1.918 1.00 1.55 S ATOM 280 OXT CYS A 19 -5.176 -8.735 0.859 1.00 2.28 O ATOM 0 H CYS A 19 -4.688 -5.231 0.087 1.00 0.95 H new ATOM 0 HA CYS A 19 -2.972 -7.588 0.585 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -3.866 -5.493 2.591 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.968 -6.952 2.962 1.00 1.41 H new TER 285 CYS A 19