USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 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 Set 1.1: A 7 SER OG : rot -70:sc= 0.834 USER MOD Set 1.2: A 8 ASN :FLIP amide:sc= -0.636 F(o=-1.5!,f=0.2) USER MOD Single : A 1 ILE N :NH3+ 171:sc= -0.348 (180deg=-0.624) USER MOD Single : A 14 ASN : amide:sc= -0.145 X(o=-0.14,f=-0.48) USER MOD Single : A 15 ASN : amide:sc= -3.84! C(o=-3.8!,f=-14!) USER MOD Single : A 16 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.425 -5.855 -6.030 1.00 5.13 N ATOM 2 CA ILE A 1 -5.213 -6.122 -5.221 1.00 4.66 C ATOM 3 C ILE A 1 -4.582 -4.835 -4.715 1.00 3.80 C ATOM 4 O ILE A 1 -3.430 -4.821 -4.280 1.00 3.95 O ATOM 5 CB ILE A 1 -4.160 -6.909 -6.025 1.00 5.34 C ATOM 6 CG1 ILE A 1 -3.882 -6.219 -7.366 1.00 5.94 C ATOM 7 CG2 ILE A 1 -4.615 -8.345 -6.240 1.00 5.84 C ATOM 8 CD1 ILE A 1 -2.798 -6.887 -8.185 1.00 6.78 C ATOM 0 H1 ILE A 1 -6.741 -6.736 -6.483 1.00 5.13 H new ATOM 0 H2 ILE A 1 -7.180 -5.492 -5.414 1.00 5.13 H new ATOM 0 H3 ILE A 1 -6.206 -5.149 -6.761 1.00 5.13 H new ATOM 0 HA ILE A 1 -5.538 -6.720 -4.370 1.00 4.66 H new ATOM 0 HB ILE A 1 -3.232 -6.929 -5.453 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -4.802 -6.196 -7.949 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -3.597 -5.184 -7.179 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -3.859 -8.885 -6.810 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -4.757 -8.830 -5.274 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -5.556 -8.350 -6.790 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -2.659 -6.342 -9.118 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -1.865 -6.887 -7.622 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -3.089 -7.914 -8.405 1.00 6.78 H new ATOM 22 N ARG A 2 -5.337 -3.757 -4.769 1.00 3.36 N ATOM 23 CA ARG A 2 -4.862 -2.477 -4.292 1.00 2.87 C ATOM 24 C ARG A 2 -5.691 -2.036 -3.097 1.00 2.12 C ATOM 25 O ARG A 2 -6.922 -2.046 -3.147 1.00 2.54 O ATOM 26 CB ARG A 2 -4.929 -1.416 -5.394 1.00 3.67 C ATOM 27 CG ARG A 2 -4.241 -1.816 -6.691 1.00 4.38 C ATOM 28 CD ARG A 2 -2.766 -2.138 -6.493 1.00 5.27 C ATOM 29 NE ARG A 2 -2.115 -2.452 -7.764 1.00 5.85 N ATOM 30 CZ ARG A 2 -1.023 -3.206 -7.892 1.00 6.71 C ATOM 31 NH1 ARG A 2 -0.438 -3.738 -6.827 1.00 7.08 N ATOM 32 NH2 ARG A 2 -0.509 -3.427 -9.096 1.00 7.47 N ATOM 0 H ARG A 2 -6.287 -3.744 -5.141 1.00 3.36 H new ATOM 0 HA ARG A 2 -3.820 -2.588 -3.993 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -5.975 -1.194 -5.605 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -4.476 -0.496 -5.025 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -4.746 -2.685 -7.113 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -4.339 -1.007 -7.415 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -2.266 -1.290 -6.026 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -2.664 -2.983 -5.812 1.00 5.27 H new ATOM 0 HE ARG A 2 -2.526 -2.066 -8.614 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -0.823 -3.572 -5.897 1.00 7.08 H new ATOM 0 HH12 ARG A 2 0.397 -4.313 -6.938 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -0.950 -3.020 -9.921 1.00 7.47 H new ATOM 0 HH22 ARG A 2 0.326 -4.004 -9.196 1.00 7.47 H new ATOM 46 N ASP A 3 -5.017 -1.664 -2.024 1.00 1.60 N ATOM 47 CA ASP A 3 -5.676 -1.211 -0.824 1.00 1.40 C ATOM 48 C ASP A 3 -5.516 0.298 -0.699 1.00 0.92 C ATOM 49 O ASP A 3 -5.124 0.966 -1.656 1.00 1.08 O ATOM 50 CB ASP A 3 -5.094 -1.931 0.402 1.00 2.20 C ATOM 51 CG ASP A 3 -5.540 -3.378 0.507 1.00 3.14 C ATOM 52 OD1 ASP A 3 -6.339 -3.688 1.416 1.00 3.82 O ATOM 53 OD2 ASP A 3 -5.092 -4.212 -0.308 1.00 3.65 O ATOM 0 H ASP A 3 -3.999 -1.669 -1.965 1.00 1.60 H new ATOM 0 HA ASP A 3 -6.739 -1.446 -0.878 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -4.006 -1.895 0.355 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -5.392 -1.398 1.305 1.00 2.20 H new ATOM 58 N GLU A 4 -5.801 0.832 0.467 1.00 0.75 N ATOM 59 CA GLU A 4 -5.755 2.273 0.677 1.00 0.68 C ATOM 60 C GLU A 4 -4.318 2.768 0.790 1.00 0.52 C ATOM 61 O GLU A 4 -3.981 3.842 0.289 1.00 0.55 O ATOM 62 CB GLU A 4 -6.544 2.672 1.927 1.00 1.18 C ATOM 63 CG GLU A 4 -8.056 2.657 1.740 1.00 1.84 C ATOM 64 CD GLU A 4 -8.605 1.282 1.427 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.853 0.991 0.238 1.00 2.93 O ATOM 66 OE2 GLU A 4 -8.789 0.481 2.367 1.00 2.94 O ATOM 0 H GLU A 4 -6.069 0.293 1.291 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.216 2.743 -0.192 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -6.283 1.995 2.740 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -6.237 3.672 2.234 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -8.531 3.033 2.646 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -8.323 3.340 0.933 1.00 1.84 H new ATOM 73 N CYS A 5 -3.462 1.972 1.418 1.00 0.49 N ATOM 74 CA CYS A 5 -2.097 2.385 1.687 1.00 0.48 C ATOM 75 C CYS A 5 -1.269 2.485 0.400 1.00 0.36 C ATOM 76 O CYS A 5 -0.144 2.973 0.417 1.00 0.39 O ATOM 77 CB CYS A 5 -1.445 1.411 2.663 1.00 0.63 C ATOM 78 SG CYS A 5 -0.640 -0.019 1.877 1.00 1.15 S ATOM 0 H CYS A 5 -3.693 1.035 1.750 1.00 0.49 H new ATOM 0 HA CYS A 5 -2.128 3.379 2.133 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.704 1.950 3.254 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -2.204 1.049 3.357 1.00 0.63 H new ATOM 83 N CYS A 6 -1.830 2.031 -0.711 1.00 0.32 N ATOM 84 CA CYS A 6 -1.175 2.124 -2.001 1.00 0.36 C ATOM 85 C CYS A 6 -1.003 3.577 -2.431 1.00 0.27 C ATOM 86 O CYS A 6 -0.059 3.914 -3.143 1.00 0.38 O ATOM 87 CB CYS A 6 -2.000 1.372 -3.035 1.00 0.47 C ATOM 88 SG CYS A 6 -2.362 -0.360 -2.587 1.00 1.33 S ATOM 0 H CYS A 6 -2.749 1.590 -0.741 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.183 1.680 -1.920 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.941 1.901 -3.187 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -1.469 1.386 -3.987 1.00 0.47 H new ATOM 93 N SER A 7 -1.904 4.443 -1.974 1.00 0.20 N ATOM 94 CA SER A 7 -1.816 5.868 -2.280 1.00 0.28 C ATOM 95 C SER A 7 -0.796 6.529 -1.362 1.00 0.27 C ATOM 96 O SER A 7 -0.590 7.743 -1.386 1.00 0.47 O ATOM 97 CB SER A 7 -3.190 6.527 -2.131 1.00 0.39 C ATOM 98 OG SER A 7 -3.754 6.262 -0.855 1.00 1.24 O ATOM 0 H SER A 7 -2.701 4.184 -1.392 1.00 0.20 H new ATOM 0 HA SER A 7 -1.489 5.995 -3.312 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.097 7.604 -2.273 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.858 6.159 -2.910 1.00 0.39 H new ATOM 0 HG SER A 7 -4.011 5.318 -0.801 1.00 1.24 H new ATOM 104 N ASN A 8 -0.153 5.695 -0.563 1.00 0.16 N ATOM 105 CA ASN A 8 0.825 6.126 0.414 1.00 0.16 C ATOM 106 C ASN A 8 2.175 5.546 0.062 1.00 0.14 C ATOM 107 O ASN A 8 2.406 4.348 0.247 1.00 0.18 O ATOM 108 CB ASN A 8 0.422 5.624 1.791 1.00 0.19 C ATOM 109 CG ASN A 8 -0.871 6.238 2.286 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.992 5.665 1.872 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -0.865 7.231 3.011 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.300 4.686 -0.577 1.00 0.16 H new ATOM 0 HA ASN A 8 0.876 7.215 0.416 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.315 4.540 1.760 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.219 5.846 2.501 1.00 0.19 H new ATOM 0 HD21 ASN A 8 0.021 7.641 3.307 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.746 7.645 3.317 1.00 0.32 H new ATOM 118 N PRO A 9 3.088 6.370 -0.450 1.00 0.18 N ATOM 119 CA PRO A 9 4.410 5.910 -0.852 1.00 0.22 C ATOM 120 C PRO A 9 5.146 5.183 0.269 1.00 0.22 C ATOM 121 O PRO A 9 5.994 4.340 0.008 1.00 0.34 O ATOM 122 CB PRO A 9 5.139 7.198 -1.235 1.00 0.30 C ATOM 123 CG PRO A 9 4.057 8.142 -1.612 1.00 0.67 C ATOM 124 CD PRO A 9 2.908 7.810 -0.705 1.00 0.29 C ATOM 0 HA PRO A 9 4.355 5.183 -1.663 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.729 7.582 -0.403 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.828 7.033 -2.064 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.375 9.177 -1.482 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.779 8.023 -2.659 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.942 8.390 0.217 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.948 8.019 -1.178 1.00 0.29 H new ATOM 132 N VAL A 10 4.780 5.474 1.510 1.00 0.18 N ATOM 133 CA VAL A 10 5.448 4.880 2.661 1.00 0.25 C ATOM 134 C VAL A 10 5.045 3.417 2.826 1.00 0.25 C ATOM 135 O VAL A 10 5.861 2.565 3.192 1.00 0.34 O ATOM 136 CB VAL A 10 5.131 5.662 3.954 1.00 0.40 C ATOM 137 CG1 VAL A 10 5.787 5.014 5.165 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.580 7.108 3.819 1.00 1.26 C ATOM 0 H VAL A 10 4.025 6.117 1.746 1.00 0.18 H new ATOM 0 HA VAL A 10 6.522 4.931 2.481 1.00 0.25 H new ATOM 0 HB VAL A 10 4.052 5.640 4.105 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.545 5.587 6.060 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.418 3.994 5.277 1.00 1.22 H new ATOM 0 HG13 VAL A 10 6.868 4.995 5.027 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.350 7.648 4.738 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.654 7.140 3.638 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.058 7.575 2.984 1.00 1.26 H new ATOM 148 N CYS A 11 3.796 3.108 2.526 1.00 0.25 N ATOM 149 CA CYS A 11 3.341 1.737 2.630 1.00 0.33 C ATOM 150 C CYS A 11 3.924 0.899 1.500 1.00 0.31 C ATOM 151 O CYS A 11 4.310 -0.251 1.701 1.00 0.39 O ATOM 152 CB CYS A 11 1.813 1.642 2.613 1.00 0.46 C ATOM 153 SG CYS A 11 1.184 -0.067 2.768 1.00 1.29 S ATOM 0 H CYS A 11 3.091 3.776 2.214 1.00 0.25 H new ATOM 0 HA CYS A 11 3.690 1.349 3.587 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.411 2.244 3.428 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.441 2.074 1.684 1.00 0.46 H new ATOM 158 N ARG A 12 4.029 1.485 0.315 1.00 0.31 N ATOM 159 CA ARG A 12 4.413 0.718 -0.862 1.00 0.38 C ATOM 160 C ARG A 12 5.913 0.515 -0.997 1.00 0.34 C ATOM 161 O ARG A 12 6.357 -0.376 -1.718 1.00 0.45 O ATOM 162 CB ARG A 12 3.809 1.300 -2.134 1.00 0.45 C ATOM 163 CG ARG A 12 3.920 2.794 -2.210 1.00 0.43 C ATOM 164 CD ARG A 12 3.050 3.369 -3.312 1.00 0.42 C ATOM 165 NE ARG A 12 3.342 2.783 -4.617 1.00 1.07 N ATOM 166 CZ ARG A 12 2.513 2.848 -5.658 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.318 3.410 -5.523 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.869 2.337 -6.830 1.00 2.15 N ATOM 0 H ARG A 12 3.856 2.476 0.144 1.00 0.31 H new ATOM 0 HA ARG A 12 3.993 -0.277 -0.714 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.306 0.861 -2.999 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.758 1.017 -2.192 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.630 3.229 -1.254 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.959 3.073 -2.385 1.00 0.43 H new ATOM 0 HD2 ARG A 12 2.001 3.200 -3.068 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.196 4.448 -3.361 1.00 0.42 H new ATOM 0 HE ARG A 12 4.230 2.297 -4.739 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.033 3.793 -4.621 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.684 3.459 -6.321 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.781 1.892 -6.937 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.231 2.389 -7.624 1.00 2.15 H new ATOM 182 N VAL A 13 6.688 1.319 -0.304 1.00 0.26 N ATOM 183 CA VAL A 13 8.125 1.149 -0.287 1.00 0.30 C ATOM 184 C VAL A 13 8.544 0.013 0.645 1.00 0.24 C ATOM 185 O VAL A 13 9.513 -0.691 0.371 1.00 0.40 O ATOM 186 CB VAL A 13 8.827 2.440 0.150 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.757 3.495 -0.942 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.221 2.954 1.440 1.00 1.52 C ATOM 0 H VAL A 13 6.347 2.099 0.257 1.00 0.26 H new ATOM 0 HA VAL A 13 8.426 0.900 -1.305 1.00 0.30 H new ATOM 0 HB VAL A 13 9.879 2.217 0.327 1.00 0.41 H new ATOM 0 HG11 VAL A 13 9.262 4.400 -0.606 1.00 1.45 H new ATOM 0 HG12 VAL A 13 9.244 3.120 -1.842 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.714 3.722 -1.162 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.728 3.871 1.740 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.161 3.158 1.288 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.337 2.203 2.221 1.00 1.52 H new ATOM 198 N ASN A 14 7.814 -0.171 1.744 1.00 0.21 N ATOM 199 CA ASN A 14 8.205 -1.171 2.737 1.00 0.33 C ATOM 200 C ASN A 14 7.575 -2.531 2.443 1.00 0.35 C ATOM 201 O ASN A 14 8.198 -3.571 2.673 1.00 0.49 O ATOM 202 CB ASN A 14 7.846 -0.713 4.161 1.00 0.52 C ATOM 203 CG ASN A 14 6.409 -1.002 4.559 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.106 -2.069 5.095 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.520 -0.056 4.320 1.00 1.17 N ATOM 0 H ASN A 14 6.965 0.348 1.967 1.00 0.21 H new ATOM 0 HA ASN A 14 9.288 -1.279 2.673 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.514 -1.204 4.869 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.026 0.359 4.243 1.00 0.52 H new ATOM 0 HD21 ASN A 14 4.544 -0.196 4.581 1.00 1.17 H new ATOM 0 HD22 ASN A 14 5.809 0.815 3.874 1.00 1.17 H new ATOM 212 N ASN A 15 6.344 -2.530 1.946 1.00 0.36 N ATOM 213 CA ASN A 15 5.648 -3.755 1.637 1.00 0.45 C ATOM 214 C ASN A 15 6.161 -4.335 0.319 1.00 0.73 C ATOM 215 O ASN A 15 6.715 -3.620 -0.513 1.00 1.32 O ATOM 216 CB ASN A 15 4.136 -3.483 1.589 1.00 0.82 C ATOM 217 CG ASN A 15 3.599 -3.236 0.193 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.352 -4.166 -0.560 1.00 2.56 O ATOM 219 ND2 ASN A 15 3.369 -1.986 -0.142 1.00 2.27 N ATOM 0 H ASN A 15 5.811 -1.683 1.750 1.00 0.36 H new ATOM 0 HA ASN A 15 5.838 -4.495 2.414 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.610 -4.333 2.025 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.913 -2.617 2.212 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.972 -1.768 -1.056 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.588 -1.234 0.512 1.00 2.27 H new HETATM 226 N HYP A 16 5.970 -5.646 0.141 1.00 1.11 N HETATM 227 CA HYP A 16 6.503 -6.414 -1.011 1.00 1.63 C HETATM 228 C HYP A 16 5.794 -6.113 -2.330 1.00 1.25 C HETATM 229 O HYP A 16 5.342 -7.024 -3.027 1.00 1.46 O HETATM 230 CB HYP A 16 6.228 -7.834 -0.578 1.00 2.36 C HETATM 231 CG HYP A 16 5.296 -7.878 0.606 1.00 2.62 C HETATM 232 CD HYP A 16 5.203 -6.474 1.103 1.00 1.70 C HETATM 233 OD1 HYP A 16 5.842 -8.633 1.665 1.00 3.40 O HETATM 0 HD23 HYP A 16 5.617 -6.388 2.108 1.00 1.70 H new HETATM 0 HD22 HYP A 16 4.164 -6.148 1.157 1.00 1.70 H new HETATM 0 HG HYP A 16 4.345 -8.317 0.305 1.00 2.62 H new HETATM 0 HD1 HYP A 16 5.215 -8.641 2.418 1.00 3.40 H new HETATM 0 HB3 HYP A 16 5.791 -8.391 -1.407 1.00 2.36 H new HETATM 0 HB2 HYP A 16 7.166 -8.326 -0.323 1.00 2.36 H new HETATM 0 HA HYP A 16 7.547 -6.180 -1.218 1.00 1.63 H new ATOM 241 N HIS A 17 5.701 -4.831 -2.654 1.00 1.47 N ATOM 242 CA HIS A 17 5.107 -4.365 -3.908 1.00 1.83 C ATOM 243 C HIS A 17 3.690 -4.899 -4.101 1.00 1.80 C ATOM 244 O HIS A 17 3.339 -5.381 -5.177 1.00 2.36 O ATOM 245 CB HIS A 17 5.976 -4.747 -5.113 1.00 2.49 C ATOM 246 CG HIS A 17 7.224 -3.929 -5.249 1.00 3.06 C ATOM 247 ND1 HIS A 17 7.262 -2.719 -5.908 1.00 3.61 N ATOM 248 CD2 HIS A 17 8.485 -4.154 -4.810 1.00 3.81 C ATOM 249 CE1 HIS A 17 8.488 -2.237 -5.869 1.00 4.43 C ATOM 250 NE2 HIS A 17 9.251 -3.085 -5.208 1.00 4.56 N ATOM 0 H HIS A 17 6.036 -4.077 -2.054 1.00 1.47 H new ATOM 0 HA HIS A 17 5.055 -3.278 -3.843 1.00 1.83 H new ATOM 0 HB2 HIS A 17 6.250 -5.799 -5.031 1.00 2.49 H new ATOM 0 HB3 HIS A 17 5.384 -4.642 -6.022 1.00 2.49 H new ATOM 0 HD2 HIS A 17 8.825 -5.013 -4.251 1.00 3.81 H new ATOM 0 HE1 HIS A 17 8.813 -1.304 -6.305 1.00 4.43 H new ATOM 0 HE2 HIS A 17 10.247 -2.967 -5.022 1.00 4.56 H new ATOM 259 N VAL A 18 2.887 -4.827 -3.049 1.00 1.42 N ATOM 260 CA VAL A 18 1.478 -5.179 -3.138 1.00 1.64 C ATOM 261 C VAL A 18 0.696 -3.963 -3.633 1.00 1.68 C ATOM 262 O VAL A 18 -0.442 -4.067 -4.097 1.00 2.19 O ATOM 263 CB VAL A 18 0.921 -5.654 -1.772 1.00 1.79 C ATOM 264 CG1 VAL A 18 -0.517 -6.137 -1.897 1.00 2.51 C ATOM 265 CG2 VAL A 18 1.797 -6.755 -1.195 1.00 2.52 C ATOM 0 H VAL A 18 3.189 -4.527 -2.122 1.00 1.42 H new ATOM 0 HA VAL A 18 1.368 -6.007 -3.838 1.00 1.64 H new ATOM 0 HB VAL A 18 0.932 -4.801 -1.094 1.00 1.79 H new ATOM 0 HG11 VAL A 18 -0.877 -6.463 -0.921 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -1.144 -5.323 -2.262 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -0.561 -6.971 -2.597 1.00 2.51 H new ATOM 0 HG21 VAL A 18 1.392 -7.077 -0.236 1.00 2.52 H new ATOM 0 HG22 VAL A 18 1.818 -7.601 -1.882 1.00 2.52 H new ATOM 0 HG23 VAL A 18 2.810 -6.377 -1.053 1.00 2.52 H new ATOM 275 N CYS A 19 1.350 -2.815 -3.559 1.00 1.57 N ATOM 276 CA CYS A 19 0.796 -1.565 -4.047 1.00 1.91 C ATOM 277 C CYS A 19 1.714 -0.981 -5.109 1.00 2.65 C ATOM 278 O CYS A 19 2.834 -0.563 -4.752 1.00 3.17 O ATOM 279 CB CYS A 19 0.625 -0.569 -2.902 1.00 1.69 C ATOM 280 SG CYS A 19 -0.662 -1.022 -1.701 1.00 1.79 S ATOM 281 OXT CYS A 19 1.323 -0.960 -6.294 1.00 3.23 O ATOM 0 H CYS A 19 2.283 -2.725 -3.157 1.00 1.57 H new ATOM 0 HA CYS A 19 -0.184 -1.762 -4.482 1.00 1.91 H new ATOM 0 HB2 CYS A 19 1.576 -0.469 -2.378 1.00 1.69 H new ATOM 0 HB3 CYS A 19 0.387 0.409 -3.320 1.00 1.69 H new TER 286 CYS A 19