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+ 164:sc= -1.8 (180deg=-2.47!) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 8 ASN : amide:sc= -0.722 K(o=-0.72,f=-1.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.128 K(o=0.13,f=-3.8!) USER MOD Single : A 16 HYP OD1 : rot 53:sc= 1.28 USER MOD Single : A 17 HIS : no HD1:sc= -0.054 X(o=-0.054,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.037 -8.248 -3.315 1.00 5.52 N ATOM 2 CA ILE A 1 -0.184 -7.747 -2.211 1.00 4.76 C ATOM 3 C ILE A 1 1.081 -7.101 -2.762 1.00 4.28 C ATOM 4 O ILE A 1 1.496 -7.387 -3.884 1.00 4.66 O ATOM 5 CB ILE A 1 0.207 -8.865 -1.210 1.00 4.92 C ATOM 6 CG1 ILE A 1 0.914 -10.041 -1.912 1.00 5.29 C ATOM 7 CG2 ILE A 1 -1.021 -9.345 -0.448 1.00 5.46 C ATOM 8 CD1 ILE A 1 -0.019 -11.044 -2.568 1.00 5.64 C ATOM 0 H1 ILE A 1 -1.742 -8.911 -2.935 1.00 5.52 H new ATOM 0 H2 ILE A 1 -1.523 -7.448 -3.769 1.00 5.52 H new ATOM 0 H3 ILE A 1 -0.445 -8.737 -4.017 1.00 5.52 H new ATOM 0 HA ILE A 1 -0.776 -7.006 -1.673 1.00 4.76 H new ATOM 0 HB ILE A 1 0.917 -8.442 -0.499 1.00 4.92 H new ATOM 0 HG12 ILE A 1 1.587 -9.642 -2.671 1.00 5.29 H new ATOM 0 HG13 ILE A 1 1.531 -10.564 -1.182 1.00 5.29 H new ATOM 0 HG21 ILE A 1 -0.732 -10.130 0.251 1.00 5.46 H new ATOM 0 HG22 ILE A 1 -1.457 -8.511 0.103 1.00 5.46 H new ATOM 0 HG23 ILE A 1 -1.755 -9.738 -1.151 1.00 5.46 H new ATOM 0 HD11 ILE A 1 0.568 -11.835 -3.036 1.00 5.64 H new ATOM 0 HD12 ILE A 1 -0.676 -11.477 -1.814 1.00 5.64 H new ATOM 0 HD13 ILE A 1 -0.619 -10.541 -3.326 1.00 5.64 H new ATOM 22 N ARG A 2 1.681 -6.216 -1.972 1.00 3.61 N ATOM 23 CA ARG A 2 2.907 -5.540 -2.370 1.00 3.19 C ATOM 24 C ARG A 2 4.065 -5.982 -1.480 1.00 2.62 C ATOM 25 O ARG A 2 3.913 -6.903 -0.679 1.00 2.55 O ATOM 26 CB ARG A 2 2.724 -4.009 -2.313 1.00 2.96 C ATOM 27 CG ARG A 2 1.692 -3.490 -3.304 1.00 3.63 C ATOM 28 CD ARG A 2 2.164 -3.631 -4.746 1.00 4.28 C ATOM 29 NE ARG A 2 3.133 -2.600 -5.115 1.00 4.45 N ATOM 30 CZ ARG A 2 4.122 -2.777 -5.994 1.00 5.13 C ATOM 31 NH1 ARG A 2 4.311 -3.963 -6.566 1.00 5.70 N ATOM 32 NH2 ARG A 2 4.920 -1.762 -6.301 1.00 5.55 N ATOM 0 H ARG A 2 1.335 -5.951 -1.050 1.00 3.61 H new ATOM 0 HA ARG A 2 3.140 -5.814 -3.399 1.00 3.19 H new ATOM 0 HB2 ARG A 2 2.425 -3.723 -1.304 1.00 2.96 H new ATOM 0 HB3 ARG A 2 3.682 -3.528 -2.511 1.00 2.96 H new ATOM 0 HG2 ARG A 2 0.758 -4.036 -3.173 1.00 3.63 H new ATOM 0 HG3 ARG A 2 1.481 -2.442 -3.092 1.00 3.63 H new ATOM 0 HD2 ARG A 2 2.613 -4.615 -4.885 1.00 4.28 H new ATOM 0 HD3 ARG A 2 1.305 -3.575 -5.414 1.00 4.28 H new ATOM 0 HE ARG A 2 3.048 -1.685 -4.672 1.00 4.45 H new ATOM 0 HH11 ARG A 2 3.698 -4.745 -6.334 1.00 5.70 H new ATOM 0 HH12 ARG A 2 5.069 -4.091 -7.237 1.00 5.70 H new ATOM 0 HH21 ARG A 2 4.777 -0.851 -5.866 1.00 5.55 H new ATOM 0 HH22 ARG A 2 5.677 -1.893 -6.972 1.00 5.55 H new ATOM 46 N ASP A 3 5.222 -5.351 -1.644 1.00 2.41 N ATOM 47 CA ASP A 3 6.383 -5.613 -0.793 1.00 1.97 C ATOM 48 C ASP A 3 6.136 -5.011 0.582 1.00 1.47 C ATOM 49 O ASP A 3 5.050 -5.136 1.142 1.00 1.52 O ATOM 50 CB ASP A 3 7.642 -5.015 -1.440 1.00 2.23 C ATOM 51 CG ASP A 3 8.930 -5.630 -0.923 1.00 2.54 C ATOM 52 OD1 ASP A 3 9.351 -6.677 -1.455 1.00 2.56 O ATOM 53 OD2 ASP A 3 9.522 -5.074 0.027 1.00 2.93 O ATOM 0 H ASP A 3 5.384 -4.648 -2.365 1.00 2.41 H new ATOM 0 HA ASP A 3 6.535 -6.687 -0.683 1.00 1.97 H new ATOM 0 HB2 ASP A 3 7.589 -5.154 -2.520 1.00 2.23 H new ATOM 0 HB3 ASP A 3 7.661 -3.941 -1.257 1.00 2.23 H new ATOM 58 N GLU A 4 7.134 -4.360 1.125 1.00 1.25 N ATOM 59 CA GLU A 4 6.963 -3.602 2.359 1.00 0.88 C ATOM 60 C GLU A 4 5.935 -2.490 2.159 1.00 0.63 C ATOM 61 O GLU A 4 5.437 -1.903 3.117 1.00 0.55 O ATOM 62 CB GLU A 4 8.289 -3.016 2.821 1.00 1.18 C ATOM 63 CG GLU A 4 9.353 -4.066 3.066 1.00 1.47 C ATOM 64 CD GLU A 4 10.531 -3.520 3.833 1.00 2.33 C ATOM 65 OE1 GLU A 4 10.581 -3.717 5.066 1.00 2.66 O ATOM 66 OE2 GLU A 4 11.405 -2.886 3.214 1.00 3.19 O ATOM 0 H GLU A 4 8.078 -4.334 0.739 1.00 1.25 H new ATOM 0 HA GLU A 4 6.601 -4.282 3.131 1.00 0.88 H new ATOM 0 HB2 GLU A 4 8.649 -2.312 2.071 1.00 1.18 H new ATOM 0 HB3 GLU A 4 8.129 -2.450 3.738 1.00 1.18 H new ATOM 0 HG2 GLU A 4 8.918 -4.899 3.618 1.00 1.47 H new ATOM 0 HG3 GLU A 4 9.697 -4.462 2.110 1.00 1.47 H new ATOM 73 N CYS A 5 5.616 -2.218 0.899 1.00 0.67 N ATOM 74 CA CYS A 5 4.541 -1.301 0.549 1.00 0.59 C ATOM 75 C CYS A 5 3.206 -1.849 1.070 1.00 0.48 C ATOM 76 O CYS A 5 2.256 -1.106 1.291 1.00 0.51 O ATOM 77 CB CYS A 5 4.486 -1.121 -0.975 1.00 0.74 C ATOM 78 SG CYS A 5 3.998 0.544 -1.543 1.00 1.22 S ATOM 0 H CYS A 5 6.094 -2.626 0.095 1.00 0.67 H new ATOM 0 HA CYS A 5 4.728 -0.331 1.009 1.00 0.59 H new ATOM 0 HB2 CYS A 5 5.467 -1.356 -1.388 1.00 0.74 H new ATOM 0 HB3 CYS A 5 3.785 -1.848 -1.386 1.00 0.74 H new ATOM 83 N CYS A 6 3.159 -3.156 1.301 1.00 0.47 N ATOM 84 CA CYS A 6 1.952 -3.808 1.792 1.00 0.51 C ATOM 85 C CYS A 6 1.762 -3.499 3.271 1.00 0.37 C ATOM 86 O CYS A 6 0.649 -3.546 3.789 1.00 0.47 O ATOM 87 CB CYS A 6 2.037 -5.322 1.569 1.00 0.67 C ATOM 88 SG CYS A 6 0.475 -6.219 1.846 1.00 0.93 S ATOM 0 H CYS A 6 3.947 -3.787 1.155 1.00 0.47 H new ATOM 0 HA CYS A 6 1.094 -3.426 1.239 1.00 0.51 H new ATOM 0 HB2 CYS A 6 2.371 -5.507 0.548 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.798 -5.732 2.233 1.00 0.67 H new ATOM 93 N SER A 7 2.861 -3.187 3.947 1.00 0.26 N ATOM 94 CA SER A 7 2.813 -2.747 5.323 1.00 0.30 C ATOM 95 C SER A 7 2.463 -1.274 5.376 1.00 0.25 C ATOM 96 O SER A 7 1.788 -0.810 6.290 1.00 0.36 O ATOM 97 CB SER A 7 4.175 -2.930 5.967 1.00 0.42 C ATOM 98 OG SER A 7 4.918 -3.955 5.324 1.00 1.13 O ATOM 0 H SER A 7 3.801 -3.234 3.554 1.00 0.26 H new ATOM 0 HA SER A 7 2.062 -3.334 5.852 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.730 -1.993 5.921 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.051 -3.176 7.022 1.00 0.42 H new ATOM 0 HG SER A 7 5.791 -4.049 5.759 1.00 1.13 H new ATOM 104 N ASN A 8 2.921 -0.553 4.364 1.00 0.17 N ATOM 105 CA ASN A 8 2.876 0.883 4.356 1.00 0.19 C ATOM 106 C ASN A 8 1.447 1.410 4.296 1.00 0.15 C ATOM 107 O ASN A 8 0.754 1.223 3.296 1.00 0.13 O ATOM 108 CB ASN A 8 3.657 1.385 3.156 1.00 0.28 C ATOM 109 CG ASN A 8 5.131 1.572 3.451 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.523 1.815 4.592 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.954 1.485 2.421 1.00 1.48 N ATOM 0 H ASN A 8 3.335 -0.960 3.525 1.00 0.17 H new ATOM 0 HA ASN A 8 3.317 1.246 5.284 1.00 0.19 H new ATOM 0 HB2 ASN A 8 3.543 0.680 2.333 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.234 2.333 2.824 1.00 0.28 H new ATOM 0 HD21 ASN A 8 6.956 1.621 2.556 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.587 1.282 1.491 1.00 1.48 H new ATOM 118 N PRO A 9 0.997 2.088 5.366 1.00 0.21 N ATOM 119 CA PRO A 9 -0.348 2.669 5.452 1.00 0.25 C ATOM 120 C PRO A 9 -0.647 3.626 4.307 1.00 0.22 C ATOM 121 O PRO A 9 -1.788 3.744 3.871 1.00 0.26 O ATOM 122 CB PRO A 9 -0.299 3.429 6.776 1.00 0.36 C ATOM 123 CG PRO A 9 0.690 2.701 7.577 1.00 0.76 C ATOM 124 CD PRO A 9 1.759 2.339 6.603 1.00 0.32 C ATOM 0 HA PRO A 9 -1.129 1.911 5.394 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.003 4.468 6.627 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.274 3.442 7.263 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.081 3.320 8.385 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.254 1.814 8.037 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.482 3.145 6.477 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.316 1.458 6.922 1.00 0.32 H new ATOM 132 N ALA A 10 0.386 4.303 3.821 1.00 0.23 N ATOM 133 CA ALA A 10 0.231 5.258 2.730 1.00 0.28 C ATOM 134 C ALA A 10 0.165 4.558 1.374 1.00 0.20 C ATOM 135 O ALA A 10 -0.238 5.154 0.377 1.00 0.22 O ATOM 136 CB ALA A 10 1.371 6.260 2.737 1.00 0.41 C ATOM 0 H ALA A 10 1.341 4.208 4.165 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.712 5.783 2.886 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.240 6.966 1.917 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.374 6.801 3.683 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.318 5.734 2.616 1.00 0.41 H new ATOM 142 N CYS A 11 0.543 3.288 1.340 1.00 0.16 N ATOM 143 CA CYS A 11 0.596 2.559 0.095 1.00 0.19 C ATOM 144 C CYS A 11 -0.751 1.931 -0.026 1.00 0.16 C ATOM 145 O CYS A 11 -1.514 2.131 -0.976 1.00 0.21 O ATOM 146 CB CYS A 11 1.703 1.509 0.156 1.00 0.27 C ATOM 147 SG CYS A 11 1.974 0.583 -1.388 1.00 0.58 S ATOM 0 H CYS A 11 0.816 2.748 2.161 1.00 0.16 H new ATOM 0 HA CYS A 11 0.821 3.191 -0.764 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.635 2.001 0.435 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.467 0.800 0.950 1.00 0.27 H new ATOM 152 N ARG A 12 -1.022 1.207 1.035 1.00 0.16 N ATOM 153 CA ARG A 12 -2.316 0.725 1.376 1.00 0.20 C ATOM 154 C ARG A 12 -3.408 1.774 1.178 1.00 0.16 C ATOM 155 O ARG A 12 -4.513 1.455 0.758 1.00 0.16 O ATOM 156 CB ARG A 12 -2.259 0.316 2.823 1.00 0.26 C ATOM 157 CG ARG A 12 -1.673 -1.062 3.041 1.00 0.41 C ATOM 158 CD ARG A 12 -1.119 -1.173 4.439 1.00 0.64 C ATOM 159 NE ARG A 12 -2.162 -0.966 5.445 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.942 -0.681 6.727 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.706 -0.575 7.199 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.973 -0.516 7.541 1.00 3.00 N ATOM 0 H ARG A 12 -0.305 0.932 1.707 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.573 -0.108 0.722 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.666 1.045 3.375 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.266 0.343 3.239 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.439 -1.821 2.884 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -0.884 -1.250 2.313 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.669 -2.156 4.577 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.327 -0.437 4.577 1.00 0.64 H new ATOM 0 HE ARG A 12 -3.132 -1.046 5.140 1.00 1.53 H new ATOM 0 HH11 ARG A 12 0.091 -0.712 6.577 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.553 -0.356 8.183 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.924 -0.607 7.184 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.816 -0.297 8.525 1.00 3.00 H new ATOM 176 N TYR A 13 -3.071 3.024 1.482 1.00 0.18 N ATOM 177 CA TYR A 13 -3.993 4.147 1.405 1.00 0.22 C ATOM 178 C TYR A 13 -4.728 4.213 0.069 1.00 0.23 C ATOM 179 O TYR A 13 -5.896 4.594 0.018 1.00 0.31 O ATOM 180 CB TYR A 13 -3.218 5.435 1.635 1.00 0.29 C ATOM 181 CG TYR A 13 -4.075 6.648 1.772 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.938 6.791 2.835 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.009 7.650 0.834 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.722 7.917 2.962 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.782 8.775 0.946 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.641 8.909 2.012 1.00 0.89 C ATOM 187 OH TYR A 13 -6.420 10.037 2.129 1.00 1.11 O ATOM 0 H TYR A 13 -2.136 3.286 1.793 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.752 4.011 2.175 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.614 5.327 2.536 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.528 5.584 0.805 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.001 6.011 3.579 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.337 7.549 -0.005 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.395 8.020 3.801 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.717 9.554 0.200 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.240 10.638 1.376 1.00 1.11 H new ATOM 197 N ASN A 14 -4.054 3.844 -1.011 1.00 0.24 N ATOM 198 CA ASN A 14 -4.677 3.897 -2.326 1.00 0.34 C ATOM 199 C ASN A 14 -4.823 2.492 -2.854 1.00 0.32 C ATOM 200 O ASN A 14 -5.223 2.263 -3.995 1.00 0.46 O ATOM 201 CB ASN A 14 -3.859 4.751 -3.297 1.00 0.48 C ATOM 202 CG ASN A 14 -3.824 6.212 -2.894 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.724 6.984 -3.229 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.777 6.610 -2.193 1.00 2.15 N ATOM 0 H ASN A 14 -3.090 3.510 -1.005 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.659 4.362 -2.233 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -2.840 4.366 -3.346 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.281 4.663 -4.298 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.694 7.587 -1.910 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -2.052 5.941 -1.935 1.00 2.15 H new ATOM 211 N ASN A 15 -4.486 1.551 -1.992 1.00 0.21 N ATOM 212 CA ASN A 15 -4.368 0.158 -2.373 1.00 0.29 C ATOM 213 C ASN A 15 -4.912 -0.769 -1.287 1.00 0.28 C ATOM 214 O ASN A 15 -4.191 -1.618 -0.762 1.00 0.47 O ATOM 215 CB ASN A 15 -2.897 -0.125 -2.589 1.00 0.39 C ATOM 216 CG ASN A 15 -2.346 0.473 -3.870 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.454 -0.115 -4.944 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.723 1.635 -3.759 1.00 1.75 N ATOM 0 H ASN A 15 -4.287 1.732 -1.008 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.949 -0.024 -3.277 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.332 0.266 -1.743 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.741 -1.204 -2.605 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.312 2.074 -4.583 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.654 2.092 -2.850 1.00 1.75 H new HETATM 225 N HYP A 16 -6.190 -0.626 -0.944 1.00 0.19 N HETATM 226 CA HYP A 16 -6.799 -1.329 0.200 1.00 0.28 C HETATM 227 C HYP A 16 -7.341 -2.694 -0.163 1.00 0.34 C HETATM 228 O HYP A 16 -7.669 -3.508 0.697 1.00 0.46 O HETATM 229 CB HYP A 16 -7.905 -0.352 0.545 1.00 0.30 C HETATM 230 CG HYP A 16 -7.887 0.811 -0.427 1.00 0.23 C HETATM 231 CD HYP A 16 -7.173 0.258 -1.607 1.00 0.16 C HETATM 232 OD1 HYP A 16 -7.079 1.865 0.071 1.00 0.25 O HETATM 0 HD23 HYP A 16 -6.694 1.035 -2.203 1.00 0.16 H new HETATM 0 HD22 HYP A 16 -7.839 -0.290 -2.274 1.00 0.16 H new HETATM 0 HG HYP A 16 -8.890 1.194 -0.618 1.00 0.23 H new HETATM 0 HD1 HYP A 16 -6.196 1.515 0.311 1.00 0.25 H new HETATM 0 HB3 HYP A 16 -8.871 -0.855 0.506 1.00 0.30 H new HETATM 0 HB2 HYP A 16 -7.776 0.012 1.564 1.00 0.30 H new HETATM 0 HA HYP A 16 -6.105 -1.554 1.010 1.00 0.28 H new ATOM 240 N HIS A 17 -7.412 -2.933 -1.446 1.00 0.31 N ATOM 241 CA HIS A 17 -7.830 -4.227 -1.966 1.00 0.40 C ATOM 242 C HIS A 17 -6.604 -4.962 -2.499 1.00 0.42 C ATOM 243 O HIS A 17 -6.703 -6.008 -3.139 1.00 0.63 O ATOM 244 CB HIS A 17 -8.891 -4.063 -3.063 1.00 0.64 C ATOM 245 CG HIS A 17 -9.625 -5.332 -3.387 1.00 1.31 C ATOM 246 ND1 HIS A 17 -9.630 -5.905 -4.641 1.00 1.98 N ATOM 247 CD2 HIS A 17 -10.388 -6.134 -2.608 1.00 2.33 C ATOM 248 CE1 HIS A 17 -10.362 -7.004 -4.618 1.00 2.86 C ATOM 249 NE2 HIS A 17 -10.832 -7.165 -3.396 1.00 3.07 N ATOM 0 H HIS A 17 -7.185 -2.246 -2.165 1.00 0.31 H new ATOM 0 HA HIS A 17 -8.283 -4.810 -1.164 1.00 0.40 H new ATOM 0 HB2 HIS A 17 -9.611 -3.307 -2.750 1.00 0.64 H new ATOM 0 HB3 HIS A 17 -8.411 -3.690 -3.968 1.00 0.64 H new ATOM 0 HD2 HIS A 17 -10.607 -5.989 -1.560 1.00 2.33 H new ATOM 0 HE1 HIS A 17 -10.545 -7.659 -5.457 1.00 2.86 H new ATOM 0 HE2 HIS A 17 -11.429 -7.932 -3.087 1.00 3.07 H new ATOM 258 N VAL A 18 -5.444 -4.385 -2.221 1.00 0.43 N ATOM 259 CA VAL A 18 -4.180 -4.950 -2.611 1.00 0.70 C ATOM 260 C VAL A 18 -3.674 -5.900 -1.538 1.00 0.93 C ATOM 261 O VAL A 18 -3.120 -6.962 -1.826 1.00 1.22 O ATOM 262 CB VAL A 18 -3.169 -3.816 -2.847 1.00 0.80 C ATOM 263 CG1 VAL A 18 -1.754 -4.333 -2.853 1.00 1.27 C ATOM 264 CG2 VAL A 18 -3.479 -3.080 -4.140 1.00 1.17 C ATOM 0 H VAL A 18 -5.363 -3.504 -1.714 1.00 0.43 H new ATOM 0 HA VAL A 18 -4.305 -5.516 -3.534 1.00 0.70 H new ATOM 0 HB VAL A 18 -3.261 -3.112 -2.020 1.00 0.80 H new ATOM 0 HG11 VAL A 18 -1.065 -3.506 -3.022 1.00 1.27 H new ATOM 0 HG12 VAL A 18 -1.533 -4.799 -1.893 1.00 1.27 H new ATOM 0 HG13 VAL A 18 -1.639 -5.069 -3.648 1.00 1.27 H new ATOM 0 HG21 VAL A 18 -2.752 -2.282 -4.288 1.00 1.17 H new ATOM 0 HG22 VAL A 18 -3.428 -3.777 -4.977 1.00 1.17 H new ATOM 0 HG23 VAL A 18 -4.480 -2.653 -4.084 1.00 1.17 H new ATOM 274 N CYS A 19 -3.888 -5.510 -0.302 1.00 0.95 N ATOM 275 CA CYS A 19 -3.467 -6.303 0.838 1.00 1.29 C ATOM 276 C CYS A 19 -4.678 -6.722 1.660 1.00 1.66 C ATOM 277 O CYS A 19 -5.242 -7.799 1.371 1.00 2.01 O ATOM 278 CB CYS A 19 -2.471 -5.520 1.698 1.00 1.41 C ATOM 279 SG CYS A 19 -0.909 -5.121 0.844 1.00 1.55 S ATOM 280 OXT CYS A 19 -5.075 -5.972 2.573 1.00 2.28 O ATOM 0 H CYS A 19 -4.357 -4.638 -0.056 1.00 0.95 H new ATOM 0 HA CYS A 19 -2.968 -7.201 0.475 1.00 1.29 H new ATOM 0 HB2 CYS A 19 -2.941 -4.593 2.027 1.00 1.41 H new ATOM 0 HB3 CYS A 19 -2.246 -6.099 2.594 1.00 1.41 H new TER 285 CYS A 19