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+ 136:sc= -0.36 (180deg=-0.891) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.0913 X(o=0.091,f=-0.08) USER MOD Single : A 14 ASN : amide:sc= 1.06 K(o=1.1,f=-0.39) USER MOD Single : A 15 ASN : amide:sc= -4.97! C(o=-5!,f=-6!) USER MOD Single : A 16 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -8.642 -2.182 -7.219 1.00 5.13 N ATOM 2 CA ILE A 1 -7.961 -2.513 -5.949 1.00 4.66 C ATOM 3 C ILE A 1 -8.784 -2.043 -4.760 1.00 3.80 C ATOM 4 O ILE A 1 -9.792 -1.351 -4.927 1.00 3.95 O ATOM 5 CB ILE A 1 -6.542 -1.884 -5.881 1.00 5.34 C ATOM 6 CG1 ILE A 1 -6.572 -0.369 -6.144 1.00 5.94 C ATOM 7 CG2 ILE A 1 -5.610 -2.568 -6.865 1.00 5.84 C ATOM 8 CD1 ILE A 1 -6.882 0.474 -4.924 1.00 6.78 C ATOM 0 H1 ILE A 1 -7.951 -1.796 -7.893 1.00 5.13 H new ATOM 0 H2 ILE A 1 -9.071 -3.042 -7.617 1.00 5.13 H new ATOM 0 H3 ILE A 1 -9.384 -1.475 -7.041 1.00 5.13 H new ATOM 0 HA ILE A 1 -7.859 -3.598 -5.911 1.00 4.66 H new ATOM 0 HB ILE A 1 -6.168 -2.036 -4.869 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -5.606 -0.063 -6.545 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -7.316 -0.161 -6.913 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -4.620 -2.115 -6.804 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -5.539 -3.628 -6.622 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -6.000 -2.453 -7.876 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -6.883 1.528 -5.201 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -7.862 0.201 -4.533 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -6.125 0.300 -4.160 1.00 6.78 H new ATOM 22 N ARG A 2 -8.357 -2.426 -3.567 1.00 3.36 N ATOM 23 CA ARG A 2 -8.973 -1.950 -2.345 1.00 2.87 C ATOM 24 C ARG A 2 -7.953 -1.949 -1.213 1.00 2.12 C ATOM 25 O ARG A 2 -7.942 -2.839 -0.364 1.00 2.54 O ATOM 26 CB ARG A 2 -10.202 -2.790 -1.969 1.00 3.67 C ATOM 27 CG ARG A 2 -10.890 -2.328 -0.687 1.00 4.38 C ATOM 28 CD ARG A 2 -11.323 -0.870 -0.771 1.00 5.27 C ATOM 29 NE ARG A 2 -11.734 -0.347 0.531 1.00 5.85 N ATOM 30 CZ ARG A 2 -11.985 0.942 0.774 1.00 6.71 C ATOM 31 NH1 ARG A 2 -11.903 1.838 -0.203 1.00 7.08 N ATOM 32 NH2 ARG A 2 -12.320 1.335 1.996 1.00 7.47 N ATOM 0 H ARG A 2 -7.580 -3.070 -3.422 1.00 3.36 H new ATOM 0 HA ARG A 2 -9.316 -0.929 -2.513 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -10.919 -2.756 -2.789 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -9.899 -3.831 -1.854 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -11.761 -2.955 -0.495 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -10.212 -2.458 0.156 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -10.501 -0.269 -1.160 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -12.148 -0.777 -1.477 1.00 5.27 H new ATOM 0 HE ARG A 2 -11.835 -1.008 1.302 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -11.647 1.543 -1.145 1.00 7.08 H new ATOM 0 HH12 ARG A 2 -12.096 2.821 -0.011 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -12.386 0.652 2.751 1.00 7.47 H new ATOM 0 HH22 ARG A 2 -12.511 2.320 2.180 1.00 7.47 H new ATOM 46 N ASP A 3 -7.085 -0.954 -1.226 1.00 1.60 N ATOM 47 CA ASP A 3 -6.104 -0.778 -0.175 1.00 1.40 C ATOM 48 C ASP A 3 -5.711 0.687 -0.116 1.00 0.92 C ATOM 49 O ASP A 3 -5.402 1.306 -1.138 1.00 1.08 O ATOM 50 CB ASP A 3 -4.866 -1.648 -0.409 1.00 2.20 C ATOM 51 CG ASP A 3 -3.997 -1.751 0.831 1.00 3.14 C ATOM 52 OD1 ASP A 3 -3.897 -2.860 1.405 1.00 3.82 O ATOM 53 OD2 ASP A 3 -3.435 -0.725 1.263 1.00 3.65 O ATOM 0 H ASP A 3 -7.041 -0.249 -1.962 1.00 1.60 H new ATOM 0 HA ASP A 3 -6.544 -1.089 0.772 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -5.178 -2.646 -0.716 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -4.280 -1.231 -1.228 1.00 2.20 H new ATOM 58 N GLU A 4 -5.755 1.241 1.079 1.00 0.75 N ATOM 59 CA GLU A 4 -5.500 2.646 1.292 1.00 0.68 C ATOM 60 C GLU A 4 -4.013 2.964 1.157 1.00 0.52 C ATOM 61 O GLU A 4 -3.636 4.068 0.763 1.00 0.55 O ATOM 62 CB GLU A 4 -6.016 3.027 2.676 1.00 1.18 C ATOM 63 CG GLU A 4 -5.731 4.456 3.071 1.00 1.84 C ATOM 64 CD GLU A 4 -6.348 4.815 4.405 1.00 2.45 C ATOM 65 OE1 GLU A 4 -7.486 5.332 4.419 1.00 2.93 O ATOM 66 OE2 GLU A 4 -5.711 4.562 5.447 1.00 2.94 O ATOM 0 H GLU A 4 -5.970 0.724 1.932 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.020 3.229 0.532 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -7.093 2.861 2.708 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -5.568 2.362 3.414 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -4.653 4.610 3.118 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -6.115 5.127 2.303 1.00 1.84 H new ATOM 73 N CYS A 5 -3.174 1.975 1.427 1.00 0.49 N ATOM 74 CA CYS A 5 -1.738 2.177 1.452 1.00 0.48 C ATOM 75 C CYS A 5 -1.156 2.337 0.051 1.00 0.36 C ATOM 76 O CYS A 5 0.015 2.674 -0.104 1.00 0.39 O ATOM 77 CB CYS A 5 -1.060 1.021 2.180 1.00 0.63 C ATOM 78 SG CYS A 5 -0.700 1.362 3.934 1.00 1.15 S ATOM 0 H CYS A 5 -3.468 1.020 1.633 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.546 3.106 1.989 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.698 0.140 2.115 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.128 0.779 1.668 1.00 0.63 H new ATOM 83 N CYS A 6 -1.972 2.108 -0.967 1.00 0.32 N ATOM 84 CA CYS A 6 -1.548 2.306 -2.341 1.00 0.36 C ATOM 85 C CYS A 6 -1.253 3.781 -2.606 1.00 0.27 C ATOM 86 O CYS A 6 -0.311 4.118 -3.325 1.00 0.38 O ATOM 87 CB CYS A 6 -2.641 1.822 -3.281 1.00 0.47 C ATOM 88 SG CYS A 6 -3.120 0.081 -3.047 1.00 1.33 S ATOM 0 H CYS A 6 -2.934 1.784 -0.865 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.635 1.736 -2.514 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.522 2.449 -3.147 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.306 1.959 -4.309 1.00 0.47 H new ATOM 93 N SER A 7 -2.047 4.661 -2.006 1.00 0.20 N ATOM 94 CA SER A 7 -1.831 6.098 -2.138 1.00 0.28 C ATOM 95 C SER A 7 -0.886 6.580 -1.042 1.00 0.27 C ATOM 96 O SER A 7 -0.851 7.759 -0.686 1.00 0.47 O ATOM 97 CB SER A 7 -3.160 6.847 -2.065 1.00 0.39 C ATOM 98 OG SER A 7 -4.068 6.375 -3.048 1.00 1.24 O ATOM 0 H SER A 7 -2.845 4.406 -1.424 1.00 0.20 H new ATOM 0 HA SER A 7 -1.379 6.300 -3.109 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.596 6.724 -1.074 1.00 0.39 H new ATOM 0 HB3 SER A 7 -2.988 7.914 -2.207 1.00 0.39 H new ATOM 0 HG SER A 7 -4.911 6.870 -2.979 1.00 1.24 H new ATOM 104 N ASN A 8 -0.132 5.638 -0.504 1.00 0.16 N ATOM 105 CA ASN A 8 0.850 5.915 0.526 1.00 0.16 C ATOM 106 C ASN A 8 2.181 5.347 0.105 1.00 0.14 C ATOM 107 O ASN A 8 2.431 4.152 0.276 1.00 0.18 O ATOM 108 CB ASN A 8 0.443 5.281 1.848 1.00 0.19 C ATOM 109 CG ASN A 8 -0.707 6.000 2.518 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.498 6.881 3.351 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.922 5.650 2.145 1.00 0.32 N ATOM 0 H ASN A 8 -0.185 4.655 -0.771 1.00 0.16 H new ATOM 0 HA ASN A 8 0.918 6.995 0.659 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.164 4.242 1.676 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.301 5.273 2.520 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.734 6.115 2.551 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.050 4.914 1.451 1.00 0.32 H new ATOM 118 N PRO A 9 3.064 6.176 -0.443 1.00 0.18 N ATOM 119 CA PRO A 9 4.355 5.710 -0.924 1.00 0.22 C ATOM 120 C PRO A 9 5.212 5.152 0.206 1.00 0.22 C ATOM 121 O PRO A 9 6.196 4.465 -0.036 1.00 0.34 O ATOM 122 CB PRO A 9 4.985 6.962 -1.541 1.00 0.30 C ATOM 123 CG PRO A 9 4.291 8.098 -0.884 1.00 0.67 C ATOM 124 CD PRO A 9 2.889 7.624 -0.648 1.00 0.29 C ATOM 0 HA PRO A 9 4.264 4.889 -1.636 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.059 6.995 -1.358 1.00 0.30 H new ATOM 0 HB3 PRO A 9 4.845 6.984 -2.622 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.778 8.367 0.053 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.305 8.986 -1.516 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.441 8.104 0.222 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.242 7.837 -1.499 1.00 0.29 H new ATOM 132 N VAL A 10 4.801 5.427 1.442 1.00 0.18 N ATOM 133 CA VAL A 10 5.499 4.923 2.618 1.00 0.25 C ATOM 134 C VAL A 10 5.127 3.462 2.866 1.00 0.25 C ATOM 135 O VAL A 10 5.940 2.666 3.334 1.00 0.34 O ATOM 136 CB VAL A 10 5.164 5.765 3.870 1.00 0.40 C ATOM 137 CG1 VAL A 10 5.872 5.226 5.103 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.532 7.222 3.644 1.00 1.26 C ATOM 0 H VAL A 10 3.984 5.999 1.653 1.00 0.18 H new ATOM 0 HA VAL A 10 6.570 4.998 2.429 1.00 0.25 H new ATOM 0 HB VAL A 10 4.090 5.696 4.042 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.616 5.840 5.967 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.558 4.198 5.282 1.00 1.22 H new ATOM 0 HG13 VAL A 10 6.950 5.254 4.945 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.290 7.801 4.535 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.600 7.300 3.440 1.00 1.26 H new ATOM 0 HG23 VAL A 10 4.971 7.611 2.795 1.00 1.26 H new ATOM 148 N CYS A 11 3.903 3.102 2.531 1.00 0.25 N ATOM 149 CA CYS A 11 3.472 1.733 2.658 1.00 0.33 C ATOM 150 C CYS A 11 4.130 0.874 1.589 1.00 0.31 C ATOM 151 O CYS A 11 4.746 -0.147 1.890 1.00 0.39 O ATOM 152 CB CYS A 11 1.959 1.637 2.529 1.00 0.46 C ATOM 153 SG CYS A 11 1.017 2.446 3.862 1.00 1.29 S ATOM 0 H CYS A 11 3.194 3.741 2.170 1.00 0.25 H new ATOM 0 HA CYS A 11 3.767 1.371 3.643 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.662 2.077 1.577 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.679 0.584 2.495 1.00 0.46 H new ATOM 158 N ARG A 12 4.033 1.315 0.342 1.00 0.31 N ATOM 159 CA ARG A 12 4.460 0.489 -0.779 1.00 0.38 C ATOM 160 C ARG A 12 5.966 0.400 -0.929 1.00 0.34 C ATOM 161 O ARG A 12 6.477 -0.489 -1.611 1.00 0.45 O ATOM 162 CB ARG A 12 3.803 0.923 -2.081 1.00 0.45 C ATOM 163 CG ARG A 12 3.669 2.410 -2.230 1.00 0.43 C ATOM 164 CD ARG A 12 2.815 2.764 -3.430 1.00 0.42 C ATOM 165 NE ARG A 12 3.065 1.872 -4.561 1.00 1.07 N ATOM 166 CZ ARG A 12 3.515 2.271 -5.750 1.00 1.32 C ATOM 167 NH1 ARG A 12 3.740 3.558 -5.992 1.00 1.25 N ATOM 168 NH2 ARG A 12 3.728 1.379 -6.707 1.00 2.15 N ATOM 0 H ARG A 12 3.666 2.231 0.083 1.00 0.31 H new ATOM 0 HA ARG A 12 4.119 -0.519 -0.544 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.385 0.535 -2.917 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.813 0.471 -2.145 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.225 2.830 -1.327 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.657 2.858 -2.338 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.762 2.713 -3.154 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.017 3.793 -3.728 1.00 0.42 H new ATOM 0 HE ARG A 12 2.883 0.877 -4.431 1.00 1.07 H new ATOM 0 HH11 ARG A 12 3.568 4.251 -5.264 1.00 1.25 H new ATOM 0 HH12 ARG A 12 4.085 3.852 -6.906 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.547 0.390 -6.532 1.00 2.15 H new ATOM 0 HH22 ARG A 12 4.072 1.681 -7.618 1.00 2.15 H new ATOM 182 N VAL A 13 6.677 1.313 -0.310 1.00 0.26 N ATOM 183 CA VAL A 13 8.117 1.240 -0.276 1.00 0.30 C ATOM 184 C VAL A 13 8.578 0.094 0.632 1.00 0.24 C ATOM 185 O VAL A 13 9.537 -0.613 0.308 1.00 0.40 O ATOM 186 CB VAL A 13 8.702 2.576 0.212 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.164 2.906 1.580 1.00 1.45 C ATOM 188 CG2 VAL A 13 10.208 2.541 0.242 1.00 1.52 C ATOM 0 H VAL A 13 6.280 2.116 0.178 1.00 0.26 H new ATOM 0 HA VAL A 13 8.479 1.044 -1.285 1.00 0.30 H new ATOM 0 HB VAL A 13 8.400 3.352 -0.492 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.584 3.854 1.917 1.00 1.45 H new ATOM 0 HG12 VAL A 13 7.078 2.986 1.534 1.00 1.45 H new ATOM 0 HG13 VAL A 13 8.440 2.117 2.280 1.00 1.45 H new ATOM 0 HG21 VAL A 13 10.587 3.501 0.592 1.00 1.52 H new ATOM 0 HG22 VAL A 13 10.540 1.752 0.917 1.00 1.52 H new ATOM 0 HG23 VAL A 13 10.587 2.344 -0.761 1.00 1.52 H new ATOM 198 N ASN A 14 7.884 -0.109 1.757 1.00 0.21 N ATOM 199 CA ASN A 14 8.314 -1.117 2.723 1.00 0.33 C ATOM 200 C ASN A 14 7.581 -2.447 2.539 1.00 0.35 C ATOM 201 O ASN A 14 8.128 -3.496 2.872 1.00 0.49 O ATOM 202 CB ASN A 14 8.154 -0.618 4.170 1.00 0.52 C ATOM 203 CG ASN A 14 6.735 -0.732 4.702 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.340 -1.767 5.236 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.968 0.338 4.596 1.00 1.17 N ATOM 0 H ASN A 14 7.039 0.401 2.015 1.00 0.21 H new ATOM 0 HA ASN A 14 9.373 -1.292 2.532 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.822 -1.187 4.817 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.470 0.424 4.223 1.00 0.52 H new ATOM 0 HD21 ASN A 14 5.016 0.322 4.963 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.327 1.181 4.147 1.00 1.17 H new ATOM 212 N ASN A 15 6.351 -2.423 2.024 1.00 0.36 N ATOM 213 CA ASN A 15 5.600 -3.642 1.845 1.00 0.45 C ATOM 214 C ASN A 15 6.218 -4.511 0.754 1.00 0.73 C ATOM 215 O ASN A 15 6.719 -4.032 -0.264 1.00 1.32 O ATOM 216 CB ASN A 15 4.109 -3.344 1.584 1.00 0.82 C ATOM 217 CG ASN A 15 3.770 -2.680 0.253 1.00 1.75 C ATOM 218 OD1 ASN A 15 4.445 -2.852 -0.754 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.670 -1.939 0.241 1.00 2.27 N ATOM 0 H ASN A 15 5.867 -1.575 1.729 1.00 0.36 H new ATOM 0 HA ASN A 15 5.650 -4.213 2.772 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.558 -4.282 1.647 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.743 -2.704 2.387 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.365 -1.493 -0.624 1.00 2.27 H new ATOM 0 HD22 ASN A 15 2.129 -1.815 1.097 1.00 2.27 H new HETATM 226 N HYP A 16 6.244 -5.813 1.031 1.00 1.11 N HETATM 227 CA HYP A 16 6.863 -6.821 0.152 1.00 1.63 C HETATM 228 C HYP A 16 6.171 -6.965 -1.193 1.00 1.25 C HETATM 229 O HYP A 16 6.815 -6.891 -2.235 1.00 1.46 O HETATM 230 CB HYP A 16 6.724 -8.082 0.974 1.00 2.36 C HETATM 231 CG HYP A 16 5.950 -7.839 2.245 1.00 2.62 C HETATM 232 CD HYP A 16 5.687 -6.371 2.292 1.00 1.70 C HETATM 233 OD1 HYP A 16 6.718 -8.142 3.394 1.00 3.40 O HETATM 0 HD23 HYP A 16 6.162 -5.917 3.162 1.00 1.70 H new HETATM 0 HD22 HYP A 16 4.619 -6.168 2.370 1.00 1.70 H new HETATM 0 HG HYP A 16 5.054 -8.459 2.244 1.00 2.62 H new HETATM 0 HD1 HYP A 16 6.185 -7.971 4.198 1.00 3.40 H new HETATM 0 HB3 HYP A 16 6.221 -8.848 0.383 1.00 2.36 H new HETATM 0 HB2 HYP A 16 7.714 -8.467 1.219 1.00 2.36 H new HETATM 0 HA HYP A 16 7.887 -6.562 -0.118 1.00 1.63 H new ATOM 241 N HIS A 17 4.867 -7.179 -1.170 1.00 1.47 N ATOM 242 CA HIS A 17 4.103 -7.311 -2.409 1.00 1.83 C ATOM 243 C HIS A 17 2.625 -6.987 -2.189 1.00 1.80 C ATOM 244 O HIS A 17 1.745 -7.644 -2.747 1.00 2.36 O ATOM 245 CB HIS A 17 4.267 -8.718 -3.017 1.00 2.49 C ATOM 246 CG HIS A 17 3.729 -9.847 -2.179 1.00 3.06 C ATOM 247 ND1 HIS A 17 2.507 -10.439 -2.414 1.00 3.61 N ATOM 248 CD2 HIS A 17 4.264 -10.507 -1.123 1.00 3.81 C ATOM 249 CE1 HIS A 17 2.312 -11.409 -1.542 1.00 4.43 C ATOM 250 NE2 HIS A 17 3.363 -11.470 -0.749 1.00 4.56 N ATOM 0 H HIS A 17 4.314 -7.265 -0.317 1.00 1.47 H new ATOM 0 HA HIS A 17 4.504 -6.586 -3.118 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.769 -8.737 -3.986 1.00 2.49 H new ATOM 0 HB3 HIS A 17 5.327 -8.896 -3.200 1.00 2.49 H new ATOM 0 HD2 HIS A 17 5.221 -10.311 -0.662 1.00 3.81 H new ATOM 0 HE1 HIS A 17 1.440 -12.044 -1.487 1.00 4.43 H new ATOM 0 HE2 HIS A 17 3.486 -12.129 0.020 1.00 4.56 H new ATOM 259 N VAL A 18 2.352 -5.968 -1.385 1.00 1.42 N ATOM 260 CA VAL A 18 0.975 -5.581 -1.105 1.00 1.64 C ATOM 261 C VAL A 18 0.428 -4.693 -2.217 1.00 1.68 C ATOM 262 O VAL A 18 -0.380 -5.130 -3.037 1.00 2.19 O ATOM 263 CB VAL A 18 0.846 -4.841 0.246 1.00 1.79 C ATOM 264 CG1 VAL A 18 -0.608 -4.502 0.537 1.00 2.51 C ATOM 265 CG2 VAL A 18 1.435 -5.671 1.374 1.00 2.52 C ATOM 0 H VAL A 18 3.058 -5.399 -0.919 1.00 1.42 H new ATOM 0 HA VAL A 18 0.394 -6.501 -1.050 1.00 1.64 H new ATOM 0 HB VAL A 18 1.409 -3.910 0.177 1.00 1.79 H new ATOM 0 HG11 VAL A 18 -0.676 -3.982 1.492 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -0.997 -3.861 -0.254 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -1.194 -5.420 0.581 1.00 2.51 H new ATOM 0 HG21 VAL A 18 1.333 -5.130 2.315 1.00 2.52 H new ATOM 0 HG22 VAL A 18 0.905 -6.621 1.442 1.00 2.52 H new ATOM 0 HG23 VAL A 18 2.490 -5.858 1.175 1.00 2.52 H new ATOM 275 N CYS A 19 0.887 -3.452 -2.246 1.00 1.57 N ATOM 276 CA CYS A 19 0.417 -2.471 -3.208 1.00 1.91 C ATOM 277 C CYS A 19 1.262 -1.216 -3.082 1.00 2.65 C ATOM 278 O CYS A 19 1.814 -0.752 -4.106 1.00 3.17 O ATOM 279 CB CYS A 19 -1.062 -2.143 -2.966 1.00 1.69 C ATOM 280 SG CYS A 19 -1.775 -0.958 -4.155 1.00 1.79 S ATOM 281 OXT CYS A 19 1.417 -0.739 -1.941 1.00 3.23 O ATOM 0 H CYS A 19 1.595 -3.098 -1.603 1.00 1.57 H new ATOM 0 HA CYS A 19 0.510 -2.878 -4.215 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.638 -3.068 -3.004 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -1.172 -1.740 -1.959 1.00 1.69 H new TER 286 CYS A 19