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+ 136:sc= 0.0567 (180deg=-0.147) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2.4 K(o=-2.4,f=-4.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.156 K(o=-0.16,f=-0.93) USER MOD Single : A 15 ASN : amide:sc= -4.96 K(o=-5,f=-7.9!) USER MOD Single : A 16 HYP OD1 : rot 52:sc= 0.691 USER MOD Single : A 17 HIS : no HD1:sc= -0.26 X(o=-0.26,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.838 5.108 -5.181 1.00 5.52 N ATOM 2 CA ILE A 1 3.712 3.728 -4.658 1.00 4.76 C ATOM 3 C ILE A 1 5.022 3.297 -4.010 1.00 4.28 C ATOM 4 O ILE A 1 6.088 3.814 -4.345 1.00 4.66 O ATOM 5 CB ILE A 1 3.320 2.729 -5.779 1.00 4.92 C ATOM 6 CG1 ILE A 1 3.082 1.327 -5.207 1.00 5.29 C ATOM 7 CG2 ILE A 1 4.383 2.692 -6.868 1.00 5.46 C ATOM 8 CD1 ILE A 1 2.635 0.310 -6.236 1.00 5.64 C ATOM 0 H1 ILE A 1 3.416 5.160 -6.130 1.00 5.52 H new ATOM 0 H2 ILE A 1 3.344 5.766 -4.546 1.00 5.52 H new ATOM 0 H3 ILE A 1 4.843 5.368 -5.235 1.00 5.52 H new ATOM 0 HA ILE A 1 2.918 3.722 -3.912 1.00 4.76 H new ATOM 0 HB ILE A 1 2.387 3.075 -6.225 1.00 4.92 H new ATOM 0 HG12 ILE A 1 4.002 0.976 -4.739 1.00 5.29 H new ATOM 0 HG13 ILE A 1 2.329 1.389 -4.422 1.00 5.29 H new ATOM 0 HG21 ILE A 1 4.086 1.985 -7.642 1.00 5.46 H new ATOM 0 HG22 ILE A 1 4.491 3.685 -7.305 1.00 5.46 H new ATOM 0 HG23 ILE A 1 5.334 2.380 -6.437 1.00 5.46 H new ATOM 0 HD11 ILE A 1 2.488 -0.656 -5.753 1.00 5.64 H new ATOM 0 HD12 ILE A 1 1.698 0.637 -6.687 1.00 5.64 H new ATOM 0 HD13 ILE A 1 3.397 0.216 -7.010 1.00 5.64 H new ATOM 22 N ARG A 2 4.934 2.367 -3.072 1.00 3.61 N ATOM 23 CA ARG A 2 6.102 1.876 -2.367 1.00 3.19 C ATOM 24 C ARG A 2 6.195 0.365 -2.484 1.00 2.62 C ATOM 25 O ARG A 2 5.181 -0.316 -2.630 1.00 2.55 O ATOM 26 CB ARG A 2 6.044 2.280 -0.894 1.00 2.96 C ATOM 27 CG ARG A 2 6.172 3.777 -0.668 1.00 3.63 C ATOM 28 CD ARG A 2 6.264 4.110 0.810 1.00 4.28 C ATOM 29 NE ARG A 2 6.248 5.548 1.047 1.00 4.45 N ATOM 30 CZ ARG A 2 6.354 6.110 2.249 1.00 5.13 C ATOM 31 NH1 ARG A 2 6.525 5.358 3.330 1.00 5.70 N ATOM 32 NH2 ARG A 2 6.290 7.427 2.370 1.00 5.55 N ATOM 0 H ARG A 2 4.057 1.936 -2.781 1.00 3.61 H new ATOM 0 HA ARG A 2 6.988 2.320 -2.821 1.00 3.19 H new ATOM 0 HB2 ARG A 2 5.101 1.936 -0.469 1.00 2.96 H new ATOM 0 HB3 ARG A 2 6.842 1.770 -0.354 1.00 2.96 H new ATOM 0 HG2 ARG A 2 7.058 4.149 -1.182 1.00 3.63 H new ATOM 0 HG3 ARG A 2 5.313 4.287 -1.104 1.00 3.63 H new ATOM 0 HD2 ARG A 2 5.431 3.646 1.339 1.00 4.28 H new ATOM 0 HD3 ARG A 2 7.180 3.685 1.221 1.00 4.28 H new ATOM 0 HE ARG A 2 6.149 6.163 0.240 1.00 4.45 H new ATOM 0 HH11 ARG A 2 6.576 4.343 3.242 1.00 5.70 H new ATOM 0 HH12 ARG A 2 6.605 5.795 4.248 1.00 5.70 H new ATOM 0 HH21 ARG A 2 6.160 8.009 1.543 1.00 5.55 H new ATOM 0 HH22 ARG A 2 6.371 7.859 3.290 1.00 5.55 H new ATOM 46 N ASP A 3 7.413 -0.157 -2.391 1.00 2.41 N ATOM 47 CA ASP A 3 7.656 -1.585 -2.523 1.00 1.97 C ATOM 48 C ASP A 3 7.395 -2.287 -1.208 1.00 1.47 C ATOM 49 O ASP A 3 7.605 -3.491 -1.051 1.00 1.52 O ATOM 50 CB ASP A 3 9.085 -1.836 -3.001 1.00 2.23 C ATOM 51 CG ASP A 3 9.303 -1.429 -4.446 1.00 2.54 C ATOM 52 OD1 ASP A 3 9.216 -2.303 -5.340 1.00 2.56 O ATOM 53 OD2 ASP A 3 9.565 -0.234 -4.697 1.00 2.93 O ATOM 0 H ASP A 3 8.254 0.396 -2.223 1.00 2.41 H new ATOM 0 HA ASP A 3 6.971 -1.992 -3.267 1.00 1.97 H new ATOM 0 HB2 ASP A 3 9.778 -1.285 -2.365 1.00 2.23 H new ATOM 0 HB3 ASP A 3 9.320 -2.894 -2.887 1.00 2.23 H new ATOM 58 N GLU A 4 6.925 -1.492 -0.289 1.00 1.25 N ATOM 59 CA GLU A 4 6.493 -1.927 1.020 1.00 0.88 C ATOM 60 C GLU A 4 4.992 -1.724 1.131 1.00 0.63 C ATOM 61 O GLU A 4 4.452 -1.570 2.219 1.00 0.55 O ATOM 62 CB GLU A 4 7.198 -1.101 2.087 1.00 1.18 C ATOM 63 CG GLU A 4 8.579 -1.610 2.460 1.00 1.47 C ATOM 64 CD GLU A 4 8.524 -2.948 3.160 1.00 2.33 C ATOM 65 OE1 GLU A 4 8.747 -3.979 2.496 1.00 2.66 O ATOM 66 OE2 GLU A 4 8.245 -2.974 4.378 1.00 3.19 O ATOM 0 H GLU A 4 6.826 -0.487 -0.430 1.00 1.25 H new ATOM 0 HA GLU A 4 6.737 -2.980 1.162 1.00 0.88 H new ATOM 0 HB2 GLU A 4 7.285 -0.073 1.735 1.00 1.18 H new ATOM 0 HB3 GLU A 4 6.577 -1.080 2.983 1.00 1.18 H new ATOM 0 HG2 GLU A 4 9.188 -1.697 1.560 1.00 1.47 H new ATOM 0 HG3 GLU A 4 9.070 -0.883 3.107 1.00 1.47 H new ATOM 73 N CYS A 5 4.336 -1.729 -0.023 1.00 0.67 N ATOM 74 CA CYS A 5 2.954 -1.281 -0.155 1.00 0.59 C ATOM 75 C CYS A 5 2.012 -1.961 0.838 1.00 0.48 C ATOM 76 O CYS A 5 1.182 -1.300 1.461 1.00 0.51 O ATOM 77 CB CYS A 5 2.465 -1.518 -1.585 1.00 0.74 C ATOM 78 SG CYS A 5 1.122 -0.403 -2.097 1.00 1.22 S ATOM 0 H CYS A 5 4.750 -2.046 -0.900 1.00 0.67 H new ATOM 0 HA CYS A 5 2.941 -0.215 0.074 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.304 -1.399 -2.270 1.00 0.74 H new ATOM 0 HB3 CYS A 5 2.123 -2.549 -1.676 1.00 0.74 H new ATOM 83 N CYS A 6 2.164 -3.266 1.008 1.00 0.47 N ATOM 84 CA CYS A 6 1.243 -4.043 1.830 1.00 0.51 C ATOM 85 C CYS A 6 1.410 -3.679 3.297 1.00 0.37 C ATOM 86 O CYS A 6 0.445 -3.665 4.063 1.00 0.47 O ATOM 87 CB CYS A 6 1.476 -5.539 1.621 1.00 0.67 C ATOM 88 SG CYS A 6 0.237 -6.605 2.425 1.00 0.93 S ATOM 0 H CYS A 6 2.917 -3.811 0.588 1.00 0.47 H new ATOM 0 HA CYS A 6 0.223 -3.807 1.528 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.481 -5.749 0.551 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.464 -5.798 2.001 1.00 0.67 H new ATOM 93 N SER A 7 2.638 -3.368 3.677 1.00 0.26 N ATOM 94 CA SER A 7 2.927 -2.910 5.021 1.00 0.30 C ATOM 95 C SER A 7 2.603 -1.442 5.185 1.00 0.25 C ATOM 96 O SER A 7 2.124 -1.011 6.231 1.00 0.36 O ATOM 97 CB SER A 7 4.401 -3.096 5.335 1.00 0.42 C ATOM 98 OG SER A 7 4.683 -4.414 5.778 1.00 1.13 O ATOM 0 H SER A 7 3.454 -3.426 3.068 1.00 0.26 H new ATOM 0 HA SER A 7 2.310 -3.499 5.699 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.992 -2.877 4.446 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.702 -2.382 6.102 1.00 0.42 H new ATOM 0 HG SER A 7 5.641 -4.497 5.969 1.00 1.13 H new ATOM 104 N ASN A 8 2.851 -0.678 4.143 1.00 0.17 N ATOM 105 CA ASN A 8 2.937 0.756 4.283 1.00 0.19 C ATOM 106 C ASN A 8 1.553 1.395 4.229 1.00 0.15 C ATOM 107 O ASN A 8 0.886 1.363 3.191 1.00 0.13 O ATOM 108 CB ASN A 8 3.833 1.334 3.189 1.00 0.28 C ATOM 109 CG ASN A 8 4.299 2.740 3.499 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.291 2.931 4.201 1.00 1.79 O ATOM 111 ND2 ASN A 8 3.623 3.732 2.946 1.00 1.48 N ATOM 0 H ASN A 8 2.996 -1.025 3.195 1.00 0.17 H new ATOM 0 HA ASN A 8 3.373 0.981 5.256 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.701 0.688 3.057 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.291 1.335 2.244 1.00 0.28 H new ATOM 0 HD21 ASN A 8 3.919 4.697 3.095 1.00 1.48 H new ATOM 0 HD22 ASN A 8 2.805 3.533 2.370 1.00 1.48 H new ATOM 118 N PRO A 9 1.113 1.997 5.350 1.00 0.21 N ATOM 119 CA PRO A 9 -0.223 2.590 5.493 1.00 0.25 C ATOM 120 C PRO A 9 -0.545 3.607 4.406 1.00 0.22 C ATOM 121 O PRO A 9 -1.689 3.715 3.967 1.00 0.26 O ATOM 122 CB PRO A 9 -0.131 3.286 6.851 1.00 0.36 C ATOM 123 CG PRO A 9 0.846 2.491 7.602 1.00 0.76 C ATOM 124 CD PRO A 9 1.892 2.156 6.594 1.00 0.32 C ATOM 0 HA PRO A 9 -1.012 1.842 5.413 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.195 4.321 6.746 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.098 3.306 7.354 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.262 3.055 8.436 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.392 1.592 8.020 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.636 2.947 6.506 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.427 1.243 6.855 1.00 0.32 H new ATOM 132 N ALA A 10 0.469 4.342 3.976 1.00 0.23 N ATOM 133 CA ALA A 10 0.292 5.363 2.952 1.00 0.28 C ATOM 134 C ALA A 10 0.118 4.748 1.565 1.00 0.20 C ATOM 135 O ALA A 10 -0.387 5.397 0.654 1.00 0.22 O ATOM 136 CB ALA A 10 1.472 6.323 2.961 1.00 0.41 C ATOM 0 H ALA A 10 1.425 4.251 4.320 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.620 5.913 3.184 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.329 7.082 2.192 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.542 6.804 3.937 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.391 5.772 2.761 1.00 0.41 H new ATOM 142 N CYS A 11 0.509 3.486 1.408 1.00 0.16 N ATOM 143 CA CYS A 11 0.452 2.854 0.105 1.00 0.19 C ATOM 144 C CYS A 11 -0.882 2.213 0.049 1.00 0.16 C ATOM 145 O CYS A 11 -1.604 2.237 -0.944 1.00 0.21 O ATOM 146 CB CYS A 11 1.566 1.830 -0.075 1.00 0.27 C ATOM 147 SG CYS A 11 1.922 1.438 -1.819 1.00 0.58 S ATOM 0 H CYS A 11 0.863 2.893 2.159 1.00 0.16 H new ATOM 0 HA CYS A 11 0.593 3.577 -0.698 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.474 2.206 0.397 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.293 0.913 0.446 1.00 0.27 H new ATOM 152 N ARG A 12 -1.184 1.666 1.202 1.00 0.16 N ATOM 153 CA ARG A 12 -2.454 1.120 1.517 1.00 0.20 C ATOM 154 C ARG A 12 -3.595 2.118 1.308 1.00 0.16 C ATOM 155 O ARG A 12 -4.745 1.723 1.134 1.00 0.16 O ATOM 156 CB ARG A 12 -2.383 0.633 2.943 1.00 0.26 C ATOM 157 CG ARG A 12 -1.871 -0.791 3.041 1.00 0.41 C ATOM 158 CD ARG A 12 -0.984 -0.996 4.252 1.00 0.64 C ATOM 159 NE ARG A 12 -1.703 -0.811 5.510 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.468 -1.519 6.616 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.557 -2.489 6.614 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.162 -1.270 7.719 1.00 3.00 N ATOM 0 H ARG A 12 -0.514 1.593 1.968 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.681 0.296 0.841 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.731 1.291 3.517 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.373 0.692 3.394 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.717 -1.477 3.091 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.313 -1.038 2.138 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.562 -2.000 4.223 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.148 -0.297 4.209 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.430 -0.096 5.545 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.033 -2.695 5.763 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.382 -3.026 7.463 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.873 -0.539 7.720 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.984 -1.810 8.566 1.00 3.00 H new ATOM 176 N TYR A 13 -3.276 3.406 1.307 1.00 0.18 N ATOM 177 CA TYR A 13 -4.248 4.432 0.990 1.00 0.22 C ATOM 178 C TYR A 13 -4.766 4.261 -0.441 1.00 0.23 C ATOM 179 O TYR A 13 -5.901 4.613 -0.751 1.00 0.31 O ATOM 180 CB TYR A 13 -3.616 5.805 1.167 1.00 0.29 C ATOM 181 CG TYR A 13 -4.529 6.929 0.808 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.675 7.170 1.528 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.235 7.743 -0.259 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.519 8.206 1.191 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.062 8.780 -0.608 1.00 0.75 C ATOM 186 CZ TYR A 13 -6.208 9.011 0.121 1.00 0.89 C ATOM 187 OH TYR A 13 -7.047 10.049 -0.223 1.00 1.11 O ATOM 0 H TYR A 13 -2.345 3.761 1.524 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.096 4.339 1.669 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -3.300 5.920 2.204 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.718 5.865 0.552 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.917 6.538 2.370 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.338 7.563 -0.833 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -7.418 8.384 1.763 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.816 9.412 -1.449 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.682 10.521 -1.001 1.00 1.11 H new ATOM 197 N ASN A 14 -3.928 3.700 -1.302 1.00 0.24 N ATOM 198 CA ASN A 14 -4.307 3.434 -2.684 1.00 0.34 C ATOM 199 C ASN A 14 -4.397 1.926 -2.866 1.00 0.32 C ATOM 200 O ASN A 14 -4.546 1.403 -3.972 1.00 0.46 O ATOM 201 CB ASN A 14 -3.267 4.027 -3.643 1.00 0.48 C ATOM 202 CG ASN A 14 -3.721 4.008 -5.090 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.903 4.185 -5.387 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.786 3.780 -6.000 1.00 2.15 N ATOM 0 H ASN A 14 -2.976 3.419 -1.067 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.269 3.896 -2.907 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.052 5.054 -3.348 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -2.336 3.468 -3.552 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -3.034 3.746 -6.989 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -1.818 3.638 -5.712 1.00 2.15 H new ATOM 211 N ASN A 15 -4.317 1.239 -1.740 1.00 0.21 N ATOM 212 CA ASN A 15 -4.189 -0.207 -1.711 1.00 0.29 C ATOM 213 C ASN A 15 -4.956 -0.788 -0.511 1.00 0.28 C ATOM 214 O ASN A 15 -4.404 -1.150 0.527 1.00 0.47 O ATOM 215 CB ASN A 15 -2.684 -0.494 -1.712 1.00 0.39 C ATOM 216 CG ASN A 15 -2.193 -1.658 -0.868 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.803 -2.725 -0.797 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.071 -1.435 -0.208 1.00 1.75 N ATOM 0 H ASN A 15 -4.339 1.671 -0.816 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.639 -0.697 -2.575 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.376 -0.672 -2.742 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.169 0.406 -1.376 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.678 -2.162 0.389 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.598 -0.536 -0.296 1.00 1.75 H new HETATM 225 N HYP A 16 -6.281 -0.757 -0.613 1.00 0.19 N HETATM 226 CA HYP A 16 -7.191 -1.368 0.365 1.00 0.28 C HETATM 227 C HYP A 16 -7.684 -2.725 -0.100 1.00 0.34 C HETATM 228 O HYP A 16 -8.389 -3.440 0.611 1.00 0.46 O HETATM 229 CB HYP A 16 -8.291 -0.321 0.351 1.00 0.30 C HETATM 230 CG HYP A 16 -7.977 0.723 -0.707 1.00 0.23 C HETATM 231 CD HYP A 16 -7.047 0.001 -1.613 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.232 1.800 -0.144 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.422 0.676 -2.197 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.567 -0.644 -2.321 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.880 1.123 -1.168 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.453 1.445 0.332 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -9.252 -0.790 0.142 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -8.373 0.150 1.330 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.762 -1.578 1.345 1.00 0.28 H new ATOM 240 N HIS A 17 -7.294 -3.050 -1.312 1.00 0.31 N ATOM 241 CA HIS A 17 -7.570 -4.347 -1.915 1.00 0.40 C ATOM 242 C HIS A 17 -6.486 -4.655 -2.948 1.00 0.42 C ATOM 243 O HIS A 17 -6.749 -5.217 -4.012 1.00 0.63 O ATOM 244 CB HIS A 17 -8.966 -4.368 -2.559 1.00 0.64 C ATOM 245 CG HIS A 17 -9.439 -5.741 -2.950 1.00 1.31 C ATOM 246 ND1 HIS A 17 -9.864 -6.678 -2.034 1.00 1.98 N ATOM 247 CD2 HIS A 17 -9.547 -6.333 -4.165 1.00 2.33 C ATOM 248 CE1 HIS A 17 -10.210 -7.784 -2.667 1.00 2.86 C ATOM 249 NE2 HIS A 17 -10.028 -7.602 -3.961 1.00 3.07 N ATOM 0 H HIS A 17 -6.770 -2.419 -1.918 1.00 0.31 H new ATOM 0 HA HIS A 17 -7.559 -5.115 -1.141 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -9.683 -3.933 -1.863 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.956 -3.733 -3.445 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -9.300 -5.888 -5.118 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -10.580 -8.686 -2.203 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -10.214 -8.291 -4.690 1.00 3.07 H new ATOM 258 N VAL A 18 -5.261 -4.263 -2.631 1.00 0.43 N ATOM 259 CA VAL A 18 -4.138 -4.466 -3.520 1.00 0.70 C ATOM 260 C VAL A 18 -3.251 -5.591 -2.998 1.00 0.93 C ATOM 261 O VAL A 18 -2.588 -6.292 -3.765 1.00 1.22 O ATOM 262 CB VAL A 18 -3.356 -3.141 -3.692 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.853 -3.341 -3.686 1.00 1.27 C ATOM 264 CG2 VAL A 18 -3.790 -2.434 -4.965 1.00 1.17 C ATOM 0 H VAL A 18 -5.023 -3.798 -1.755 1.00 0.43 H new ATOM 0 HA VAL A 18 -4.499 -4.766 -4.504 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.595 -2.518 -2.830 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -1.357 -2.378 -3.810 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.549 -3.786 -2.739 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.571 -4.003 -4.505 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -3.232 -1.504 -5.073 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -3.594 -3.077 -5.823 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -4.856 -2.213 -4.913 1.00 1.17 H new ATOM 274 N CYS A 19 -3.280 -5.777 -1.695 1.00 0.95 N ATOM 275 CA CYS A 19 -2.543 -6.854 -1.056 1.00 1.29 C ATOM 276 C CYS A 19 -3.516 -7.868 -0.465 1.00 1.66 C ATOM 277 O CYS A 19 -3.795 -8.886 -1.136 1.00 2.01 O ATOM 278 CB CYS A 19 -1.616 -6.308 0.032 1.00 1.41 C ATOM 279 SG CYS A 19 -0.622 -7.588 0.873 1.00 1.55 S ATOM 280 OXT CYS A 19 -4.028 -7.632 0.650 1.00 2.28 O ATOM 0 H CYS A 19 -3.811 -5.192 -1.050 1.00 0.95 H new ATOM 0 HA CYS A 19 -1.927 -7.348 -1.808 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -0.943 -5.574 -0.413 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.215 -5.782 0.775 1.00 1.41 H new TER 285 CYS A 19