USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 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+ 176:sc= -0.37 (180deg=-0.416) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.43 X(o=0.43,f=-0.047) USER MOD Single : A 14 ASN : amide:sc= -0.689! X(o=-0.69!,f=-0.44) USER MOD Single : A 15 ASN : amide:sc= -1.19 X(o=-1.2,f=-0.97) USER MOD Single : A 16 HYP OD1 : rot 74:sc= 0.124 USER MOD Single : A 17 HIS : no HD1:sc= -0.0281 X(o=-0.028,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.277 -7.967 1.537 1.00 5.13 N ATOM 2 CA ILE A 1 -6.999 -6.784 2.378 1.00 4.66 C ATOM 3 C ILE A 1 -7.095 -5.516 1.543 1.00 3.80 C ATOM 4 O ILE A 1 -6.855 -5.541 0.336 1.00 3.95 O ATOM 5 CB ILE A 1 -5.599 -6.863 3.033 1.00 5.34 C ATOM 6 CG1 ILE A 1 -4.505 -7.012 1.971 1.00 5.94 C ATOM 7 CG2 ILE A 1 -5.548 -8.017 4.023 1.00 5.84 C ATOM 8 CD1 ILE A 1 -3.101 -7.029 2.536 1.00 6.78 C ATOM 0 H1 ILE A 1 -7.143 -8.832 2.099 1.00 5.13 H new ATOM 0 H2 ILE A 1 -8.258 -7.926 1.193 1.00 5.13 H new ATOM 0 H3 ILE A 1 -6.626 -7.977 0.726 1.00 5.13 H new ATOM 0 HA ILE A 1 -7.746 -6.763 3.172 1.00 4.66 H new ATOM 0 HB ILE A 1 -5.418 -5.933 3.571 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -4.674 -7.935 1.416 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -4.590 -6.191 1.258 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -4.558 -8.063 4.478 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -6.297 -7.864 4.800 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -5.752 -8.953 3.502 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -2.383 -7.137 1.723 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -2.911 -6.096 3.066 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -2.997 -7.866 3.226 1.00 6.78 H new ATOM 22 N ARG A 2 -7.468 -4.419 2.188 1.00 3.36 N ATOM 23 CA ARG A 2 -7.557 -3.133 1.521 1.00 2.87 C ATOM 24 C ARG A 2 -6.160 -2.616 1.218 1.00 2.12 C ATOM 25 O ARG A 2 -5.302 -2.582 2.099 1.00 2.54 O ATOM 26 CB ARG A 2 -8.310 -2.122 2.389 1.00 3.67 C ATOM 27 CG ARG A 2 -9.742 -2.523 2.713 1.00 4.38 C ATOM 28 CD ARG A 2 -10.435 -1.438 3.518 1.00 5.27 C ATOM 29 NE ARG A 2 -11.812 -1.783 3.868 1.00 5.85 N ATOM 30 CZ ARG A 2 -12.715 -0.892 4.282 1.00 6.71 C ATOM 31 NH1 ARG A 2 -12.381 0.388 4.394 1.00 7.08 N ATOM 32 NH2 ARG A 2 -13.947 -1.280 4.590 1.00 7.47 N ATOM 0 H ARG A 2 -7.714 -4.397 3.178 1.00 3.36 H new ATOM 0 HA ARG A 2 -8.107 -3.262 0.589 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -7.764 -1.983 3.322 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -8.321 -1.159 1.879 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -10.292 -2.705 1.789 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -9.745 -3.457 3.275 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -9.869 -1.252 4.431 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -10.432 -0.510 2.946 1.00 5.27 H new ATOM 0 HE ARG A 2 -12.098 -2.759 3.791 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -11.434 0.690 4.164 1.00 7.08 H new ATOM 0 HH12 ARG A 2 -13.071 1.069 4.710 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -14.207 -2.263 4.511 1.00 7.47 H new ATOM 0 HH22 ARG A 2 -14.633 -0.595 4.906 1.00 7.47 H new ATOM 46 N ASP A 3 -5.933 -2.214 -0.022 1.00 1.60 N ATOM 47 CA ASP A 3 -4.609 -1.790 -0.456 1.00 1.40 C ATOM 48 C ASP A 3 -4.491 -0.275 -0.510 1.00 0.92 C ATOM 49 O ASP A 3 -3.857 0.285 -1.406 1.00 1.08 O ATOM 50 CB ASP A 3 -4.271 -2.384 -1.819 1.00 2.20 C ATOM 51 CG ASP A 3 -5.246 -1.990 -2.912 1.00 3.14 C ATOM 52 OD1 ASP A 3 -6.325 -2.604 -3.008 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.943 -1.048 -3.677 1.00 3.65 O ATOM 0 H ASP A 3 -6.649 -2.172 -0.748 1.00 1.60 H new ATOM 0 HA ASP A 3 -3.896 -2.159 0.282 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -3.269 -2.066 -2.106 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -4.250 -3.471 -1.737 1.00 2.20 H new ATOM 58 N GLU A 4 -5.062 0.378 0.485 1.00 0.75 N ATOM 59 CA GLU A 4 -5.035 1.838 0.566 1.00 0.68 C ATOM 60 C GLU A 4 -3.597 2.352 0.649 1.00 0.52 C ATOM 61 O GLU A 4 -3.319 3.507 0.326 1.00 0.55 O ATOM 62 CB GLU A 4 -5.848 2.343 1.763 1.00 1.18 C ATOM 63 CG GLU A 4 -5.376 1.813 3.107 1.00 1.84 C ATOM 64 CD GLU A 4 -5.979 2.574 4.270 1.00 2.45 C ATOM 65 OE1 GLU A 4 -5.310 3.485 4.799 1.00 2.93 O ATOM 66 OE2 GLU A 4 -7.129 2.276 4.659 1.00 2.94 O ATOM 0 H GLU A 4 -5.554 -0.076 1.255 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.492 2.226 -0.344 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.809 3.432 1.781 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -6.892 2.064 1.622 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -5.638 0.758 3.191 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -4.289 1.877 3.159 1.00 1.84 H new ATOM 73 N CYS A 5 -2.682 1.473 1.052 1.00 0.49 N ATOM 74 CA CYS A 5 -1.267 1.791 1.118 1.00 0.48 C ATOM 75 C CYS A 5 -0.695 2.150 -0.251 1.00 0.36 C ATOM 76 O CYS A 5 0.446 2.583 -0.356 1.00 0.39 O ATOM 77 CB CYS A 5 -0.499 0.611 1.703 1.00 0.63 C ATOM 78 SG CYS A 5 -0.543 0.517 3.519 1.00 1.15 S ATOM 0 H CYS A 5 -2.906 0.521 1.341 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.156 2.664 1.761 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.907 -0.313 1.293 1.00 0.63 H new ATOM 0 HB3 CYS A 5 0.540 0.672 1.379 1.00 0.63 H new ATOM 83 N CYS A 6 -1.480 1.966 -1.298 1.00 0.32 N ATOM 84 CA CYS A 6 -1.062 2.356 -2.632 1.00 0.36 C ATOM 85 C CYS A 6 -0.999 3.876 -2.742 1.00 0.27 C ATOM 86 O CYS A 6 -0.146 4.426 -3.437 1.00 0.38 O ATOM 87 CB CYS A 6 -2.031 1.805 -3.669 1.00 0.47 C ATOM 88 SG CYS A 6 -1.460 2.000 -5.387 1.00 1.33 S ATOM 0 H CYS A 6 -2.410 1.549 -1.250 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.070 1.945 -2.818 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.198 0.747 -3.470 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.992 2.306 -3.557 1.00 0.47 H new ATOM 93 N SER A 7 -1.894 4.548 -2.025 1.00 0.20 N ATOM 94 CA SER A 7 -1.932 6.004 -2.016 1.00 0.28 C ATOM 95 C SER A 7 -0.954 6.537 -0.978 1.00 0.27 C ATOM 96 O SER A 7 -0.818 7.743 -0.778 1.00 0.47 O ATOM 97 CB SER A 7 -3.350 6.488 -1.711 1.00 0.39 C ATOM 98 OG SER A 7 -4.284 5.902 -2.602 1.00 1.24 O ATOM 0 H SER A 7 -2.604 4.105 -1.442 1.00 0.20 H new ATOM 0 HA SER A 7 -1.641 6.378 -2.998 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.612 6.235 -0.684 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.394 7.574 -1.793 1.00 0.39 H new ATOM 0 HG SER A 7 -5.185 6.223 -2.389 1.00 1.24 H new ATOM 104 N ASN A 8 -0.273 5.606 -0.332 1.00 0.16 N ATOM 105 CA ASN A 8 0.705 5.915 0.695 1.00 0.16 C ATOM 106 C ASN A 8 2.050 5.383 0.261 1.00 0.14 C ATOM 107 O ASN A 8 2.384 4.231 0.549 1.00 0.18 O ATOM 108 CB ASN A 8 0.318 5.252 2.011 1.00 0.19 C ATOM 109 CG ASN A 8 -0.991 5.763 2.563 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.025 6.635 3.432 1.00 0.43 O ATOM 111 ND2 ASN A 8 -2.078 5.242 2.032 1.00 0.32 N ATOM 0 H ASN A 8 -0.385 4.607 -0.507 1.00 0.16 H new ATOM 0 HA ASN A 8 0.745 6.995 0.837 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.248 4.174 1.862 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.107 5.422 2.744 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.998 5.559 2.338 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.000 4.521 1.314 1.00 0.32 H new ATOM 118 N PRO A 9 2.843 6.195 -0.437 1.00 0.18 N ATOM 119 CA PRO A 9 4.107 5.743 -1.008 1.00 0.22 C ATOM 120 C PRO A 9 5.046 5.164 0.041 1.00 0.22 C ATOM 121 O PRO A 9 5.896 4.344 -0.274 1.00 0.34 O ATOM 122 CB PRO A 9 4.695 7.010 -1.641 1.00 0.30 C ATOM 123 CG PRO A 9 3.972 8.136 -0.994 1.00 0.67 C ATOM 124 CD PRO A 9 2.595 7.616 -0.724 1.00 0.29 C ATOM 0 HA PRO A 9 3.964 4.933 -1.723 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.769 7.077 -1.465 1.00 0.30 H new ATOM 0 HB3 PRO A 9 4.548 7.016 -2.721 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.465 8.442 -0.071 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.942 9.010 -1.644 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.127 8.125 0.119 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.936 7.748 -1.582 1.00 0.29 H new ATOM 132 N VAL A 10 4.843 5.536 1.298 1.00 0.18 N ATOM 133 CA VAL A 10 5.726 5.081 2.366 1.00 0.25 C ATOM 134 C VAL A 10 5.343 3.668 2.796 1.00 0.25 C ATOM 135 O VAL A 10 6.192 2.855 3.168 1.00 0.34 O ATOM 136 CB VAL A 10 5.689 6.034 3.582 1.00 0.40 C ATOM 137 CG1 VAL A 10 6.620 5.550 4.686 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.060 7.448 3.161 1.00 1.26 C ATOM 0 H VAL A 10 4.083 6.145 1.602 1.00 0.18 H new ATOM 0 HA VAL A 10 6.744 5.078 1.977 1.00 0.25 H new ATOM 0 HB VAL A 10 4.672 6.040 3.974 1.00 0.40 H new ATOM 0 HG11 VAL A 10 6.574 6.239 5.529 1.00 1.22 H new ATOM 0 HG12 VAL A 10 6.312 4.557 5.012 1.00 1.22 H new ATOM 0 HG13 VAL A 10 7.641 5.507 4.308 1.00 1.22 H new ATOM 0 HG21 VAL A 10 6.029 8.106 4.029 1.00 1.26 H new ATOM 0 HG22 VAL A 10 7.065 7.450 2.740 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.352 7.802 2.412 1.00 1.26 H new ATOM 148 N CYS A 11 4.063 3.360 2.704 1.00 0.25 N ATOM 149 CA CYS A 11 3.589 2.041 3.074 1.00 0.33 C ATOM 150 C CYS A 11 3.923 1.031 1.977 1.00 0.31 C ATOM 151 O CYS A 11 4.207 -0.133 2.259 1.00 0.39 O ATOM 152 CB CYS A 11 2.079 2.061 3.346 1.00 0.46 C ATOM 153 SG CYS A 11 1.420 0.503 4.035 1.00 1.29 S ATOM 0 H CYS A 11 3.338 4.000 2.379 1.00 0.25 H new ATOM 0 HA CYS A 11 4.094 1.739 3.991 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.857 2.873 4.038 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.557 2.283 2.415 1.00 0.46 H new ATOM 158 N ARG A 12 3.921 1.476 0.722 1.00 0.31 N ATOM 159 CA ARG A 12 4.139 0.556 -0.385 1.00 0.38 C ATOM 160 C ARG A 12 5.610 0.274 -0.660 1.00 0.34 C ATOM 161 O ARG A 12 5.943 -0.744 -1.262 1.00 0.45 O ATOM 162 CB ARG A 12 3.425 1.023 -1.648 1.00 0.45 C ATOM 163 CG ARG A 12 3.718 2.451 -1.991 1.00 0.43 C ATOM 164 CD ARG A 12 2.834 2.952 -3.120 1.00 0.42 C ATOM 165 NE ARG A 12 2.822 2.037 -4.266 1.00 1.07 N ATOM 166 CZ ARG A 12 2.749 2.430 -5.536 1.00 1.32 C ATOM 167 NH1 ARG A 12 2.733 3.717 -5.845 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.702 1.524 -6.500 1.00 2.15 N ATOM 0 H ARG A 12 3.774 2.449 0.452 1.00 0.31 H new ATOM 0 HA ARG A 12 3.701 -0.392 -0.072 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.720 0.387 -2.482 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.350 0.899 -1.518 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.570 3.074 -1.109 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.765 2.549 -2.278 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.817 3.082 -2.751 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.183 3.932 -3.444 1.00 0.42 H new ATOM 0 HE ARG A 12 2.873 1.036 -4.078 1.00 1.07 H new ATOM 0 HH11 ARG A 12 2.777 4.419 -5.107 1.00 1.25 H new ATOM 0 HH12 ARG A 12 2.677 4.006 -6.821 1.00 1.25 H new ATOM 0 HH21 ARG A 12 2.722 0.531 -6.268 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.646 1.819 -7.475 1.00 2.15 H new ATOM 182 N VAL A 13 6.488 1.159 -0.224 1.00 0.26 N ATOM 183 CA VAL A 13 7.914 0.949 -0.387 1.00 0.30 C ATOM 184 C VAL A 13 8.436 -0.139 0.547 1.00 0.24 C ATOM 185 O VAL A 13 9.328 -0.901 0.179 1.00 0.40 O ATOM 186 CB VAL A 13 8.690 2.246 -0.138 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.431 3.246 -1.246 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.319 2.827 1.208 1.00 1.52 C ATOM 0 H VAL A 13 6.238 2.029 0.245 1.00 0.26 H new ATOM 0 HA VAL A 13 8.070 0.626 -1.416 1.00 0.30 H new ATOM 0 HB VAL A 13 9.756 2.018 -0.133 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.992 4.160 -1.050 1.00 1.45 H new ATOM 0 HG12 VAL A 13 8.749 2.823 -2.199 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.366 3.475 -1.288 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.877 3.748 1.373 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.250 3.041 1.230 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.561 2.111 1.993 1.00 1.52 H new ATOM 198 N ASN A 14 7.890 -0.215 1.758 1.00 0.21 N ATOM 199 CA ASN A 14 8.324 -1.241 2.708 1.00 0.33 C ATOM 200 C ASN A 14 7.534 -2.525 2.506 1.00 0.35 C ATOM 201 O ASN A 14 7.868 -3.570 3.065 1.00 0.49 O ATOM 202 CB ASN A 14 8.173 -0.764 4.155 1.00 0.52 C ATOM 203 CG ASN A 14 6.727 -0.694 4.602 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.168 -1.678 5.081 1.00 1.71 O ATOM 205 ND2 ASN A 14 6.117 0.468 4.469 1.00 1.17 N ATOM 0 H ASN A 14 7.159 0.408 2.102 1.00 0.21 H new ATOM 0 HA ASN A 14 9.380 -1.435 2.519 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.720 -1.438 4.814 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.628 0.221 4.257 1.00 0.52 H new ATOM 0 HD21 ASN A 14 5.148 0.572 4.769 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.615 1.262 4.067 1.00 1.17 H new ATOM 212 N ASN A 15 6.493 -2.439 1.695 1.00 0.36 N ATOM 213 CA ASN A 15 5.632 -3.575 1.417 1.00 0.45 C ATOM 214 C ASN A 15 5.332 -3.627 -0.076 1.00 0.73 C ATOM 215 O ASN A 15 4.270 -3.205 -0.528 1.00 1.32 O ATOM 216 CB ASN A 15 4.338 -3.449 2.210 1.00 0.82 C ATOM 217 CG ASN A 15 3.393 -4.613 1.992 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.814 -5.737 1.706 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.104 -4.350 2.124 1.00 2.27 N ATOM 0 H ASN A 15 6.222 -1.582 1.212 1.00 0.36 H new ATOM 0 HA ASN A 15 6.135 -4.496 1.714 1.00 0.45 H new ATOM 0 HB2 ASN A 15 4.575 -3.375 3.271 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.836 -2.523 1.930 1.00 0.82 H new ATOM 0 HD21 ASN A 15 1.416 -5.091 1.988 1.00 2.27 H new ATOM 0 HD22 ASN A 15 1.798 -3.407 2.362 1.00 2.27 H new HETATM 226 N HYP A 16 6.278 -4.154 -0.853 1.00 1.11 N HETATM 227 CA HYP A 16 6.257 -4.081 -2.330 1.00 1.63 C HETATM 228 C HYP A 16 5.380 -5.134 -2.996 1.00 1.25 C HETATM 229 O HYP A 16 5.740 -5.685 -4.037 1.00 1.46 O HETATM 230 CB HYP A 16 7.718 -4.325 -2.642 1.00 2.36 C HETATM 231 CG HYP A 16 8.505 -4.569 -1.375 1.00 2.62 C HETATM 232 CD HYP A 16 7.473 -4.868 -0.346 1.00 1.70 C HETATM 233 OD1 HYP A 16 9.150 -3.395 -0.942 1.00 3.40 O HETATM 0 HD23 HYP A 16 7.770 -4.508 0.639 1.00 1.70 H new HETATM 0 HD22 HYP A 16 7.294 -5.939 -0.254 1.00 1.70 H new HETATM 0 HG HYP A 16 9.249 -5.350 -1.533 1.00 2.62 H new HETATM 0 HD1 HYP A 16 8.491 -2.785 -0.551 1.00 3.40 H new HETATM 0 HB3 HYP A 16 7.814 -5.184 -3.306 1.00 2.36 H new HETATM 0 HB2 HYP A 16 8.130 -3.466 -3.171 1.00 2.36 H new HETATM 0 HA HYP A 16 5.838 -3.145 -2.699 1.00 1.63 H new ATOM 241 N HIS A 17 4.232 -5.417 -2.405 1.00 1.47 N ATOM 242 CA HIS A 17 3.291 -6.339 -3.017 1.00 1.83 C ATOM 243 C HIS A 17 1.857 -5.937 -2.689 1.00 1.80 C ATOM 244 O HIS A 17 0.917 -6.701 -2.910 1.00 2.36 O ATOM 245 CB HIS A 17 3.567 -7.776 -2.566 1.00 2.49 C ATOM 246 CG HIS A 17 3.035 -8.809 -3.514 1.00 3.06 C ATOM 247 ND1 HIS A 17 2.090 -9.746 -3.163 1.00 3.61 N ATOM 248 CD2 HIS A 17 3.329 -9.043 -4.815 1.00 3.81 C ATOM 249 CE1 HIS A 17 1.829 -10.515 -4.204 1.00 4.43 C ATOM 250 NE2 HIS A 17 2.565 -10.108 -5.219 1.00 4.56 N ATOM 0 H HIS A 17 3.931 -5.027 -1.512 1.00 1.47 H new ATOM 0 HA HIS A 17 3.421 -6.292 -4.098 1.00 1.83 H new ATOM 0 HB2 HIS A 17 4.643 -7.914 -2.455 1.00 2.49 H new ATOM 0 HB3 HIS A 17 3.123 -7.932 -1.583 1.00 2.49 H new ATOM 0 HD2 HIS A 17 4.034 -8.493 -5.421 1.00 3.81 H new ATOM 0 HE1 HIS A 17 1.130 -11.338 -4.221 1.00 4.43 H new ATOM 0 HE2 HIS A 17 2.566 -10.518 -6.153 1.00 4.56 H new ATOM 259 N VAL A 18 1.690 -4.726 -2.174 1.00 1.42 N ATOM 260 CA VAL A 18 0.361 -4.212 -1.882 1.00 1.64 C ATOM 261 C VAL A 18 -0.143 -3.382 -3.064 1.00 1.68 C ATOM 262 O VAL A 18 -1.340 -3.345 -3.350 1.00 2.19 O ATOM 263 CB VAL A 18 0.339 -3.375 -0.576 1.00 1.79 C ATOM 264 CG1 VAL A 18 1.174 -2.109 -0.704 1.00 2.51 C ATOM 265 CG2 VAL A 18 -1.088 -3.040 -0.170 1.00 2.52 C ATOM 0 H VAL A 18 2.453 -4.086 -1.952 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.304 -5.062 -1.729 1.00 1.64 H new ATOM 0 HB VAL A 18 0.786 -3.985 0.209 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.133 -1.550 0.231 1.00 2.51 H new ATOM 0 HG12 VAL A 18 2.208 -2.376 -0.923 1.00 2.51 H new ATOM 0 HG13 VAL A 18 0.780 -1.493 -1.512 1.00 2.51 H new ATOM 0 HG21 VAL A 18 -1.077 -2.453 0.748 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -1.566 -2.465 -0.963 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -1.645 -3.962 -0.004 1.00 2.52 H new ATOM 275 N CYS A 19 0.794 -2.750 -3.763 1.00 1.57 N ATOM 276 CA CYS A 19 0.489 -1.950 -4.938 1.00 1.91 C ATOM 277 C CYS A 19 1.792 -1.505 -5.592 1.00 2.65 C ATOM 278 O CYS A 19 2.554 -0.743 -4.953 1.00 3.17 O ATOM 279 CB CYS A 19 -0.365 -0.732 -4.574 1.00 1.69 C ATOM 280 SG CYS A 19 -1.130 0.096 -6.010 1.00 1.79 S ATOM 281 OXT CYS A 19 2.064 -1.928 -6.729 1.00 3.23 O ATOM 0 H CYS A 19 1.786 -2.780 -3.529 1.00 1.57 H new ATOM 0 HA CYS A 19 -0.085 -2.558 -5.637 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.151 -1.045 -3.887 1.00 1.69 H new ATOM 0 HB3 CYS A 19 0.256 -0.012 -4.041 1.00 1.69 H new TER 286 CYS A 19