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 Set 1.1: A 14 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.29) USER MOD Set 1.2: A 15 ASN : amide:sc= 0 X(o=-0.22,f=-0.36) USER MOD Single : A 1 ILE N :NH3+ -164:sc= -0.0436 (180deg=-0.32) USER MOD Single : A 7 SER OG : rot -42:sc= 0.435 USER MOD Single : A 8 ASN : amide:sc= -0.0591 X(o=-0.059,f=-0.0044) USER MOD Single : A 16 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.0064) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.326 -5.497 0.028 1.00 5.13 N ATOM 2 CA ILE A 1 -11.152 -4.976 -1.348 1.00 4.66 C ATOM 3 C ILE A 1 -10.319 -3.697 -1.332 1.00 3.80 C ATOM 4 O ILE A 1 -10.658 -2.739 -0.632 1.00 3.95 O ATOM 5 CB ILE A 1 -12.516 -4.687 -2.021 1.00 5.34 C ATOM 6 CG1 ILE A 1 -13.376 -5.957 -2.078 1.00 5.94 C ATOM 7 CG2 ILE A 1 -12.317 -4.120 -3.421 1.00 5.84 C ATOM 8 CD1 ILE A 1 -12.765 -7.078 -2.891 1.00 6.78 C ATOM 0 H1 ILE A 1 -11.649 -6.485 -0.013 1.00 5.13 H new ATOM 0 H2 ILE A 1 -10.419 -5.450 0.534 1.00 5.13 H new ATOM 0 H3 ILE A 1 -12.033 -4.922 0.530 1.00 5.13 H new ATOM 0 HA ILE A 1 -10.635 -5.744 -1.924 1.00 4.66 H new ATOM 0 HB ILE A 1 -13.038 -3.944 -1.418 1.00 5.34 H new ATOM 0 HG12 ILE A 1 -13.550 -6.312 -1.062 1.00 5.94 H new ATOM 0 HG13 ILE A 1 -14.350 -5.706 -2.499 1.00 5.94 H new ATOM 0 HG21 ILE A 1 -13.288 -3.924 -3.876 1.00 5.84 H new ATOM 0 HG22 ILE A 1 -11.751 -3.191 -3.360 1.00 5.84 H new ATOM 0 HG23 ILE A 1 -11.769 -4.839 -4.030 1.00 5.84 H new ATOM 0 HD11 ILE A 1 -13.433 -7.939 -2.883 1.00 6.78 H new ATOM 0 HD12 ILE A 1 -12.617 -6.744 -3.918 1.00 6.78 H new ATOM 0 HD13 ILE A 1 -11.805 -7.359 -2.459 1.00 6.78 H new ATOM 22 N ARG A 2 -9.233 -3.699 -2.107 1.00 3.36 N ATOM 23 CA ARG A 2 -8.306 -2.569 -2.203 1.00 2.87 C ATOM 24 C ARG A 2 -7.583 -2.296 -0.884 1.00 2.12 C ATOM 25 O ARG A 2 -7.866 -2.906 0.152 1.00 2.54 O ATOM 26 CB ARG A 2 -9.029 -1.300 -2.645 1.00 3.67 C ATOM 27 CG ARG A 2 -9.476 -1.293 -4.094 1.00 4.38 C ATOM 28 CD ARG A 2 -9.983 0.086 -4.492 1.00 5.27 C ATOM 29 NE ARG A 2 -11.035 0.561 -3.591 1.00 5.85 N ATOM 30 CZ ARG A 2 -11.051 1.767 -3.020 1.00 6.71 C ATOM 31 NH1 ARG A 2 -10.084 2.645 -3.263 1.00 7.08 N ATOM 32 NH2 ARG A 2 -12.040 2.097 -2.197 1.00 7.47 N ATOM 0 H ARG A 2 -8.969 -4.492 -2.691 1.00 3.36 H new ATOM 0 HA ARG A 2 -7.564 -2.849 -2.951 1.00 2.87 H new ATOM 0 HB2 ARG A 2 -9.903 -1.157 -2.009 1.00 3.67 H new ATOM 0 HB3 ARG A 2 -8.371 -0.447 -2.479 1.00 3.67 H new ATOM 0 HG2 ARG A 2 -8.645 -1.581 -4.738 1.00 4.38 H new ATOM 0 HG3 ARG A 2 -10.263 -2.032 -4.241 1.00 4.38 H new ATOM 0 HD2 ARG A 2 -9.154 0.793 -4.487 1.00 5.27 H new ATOM 0 HD3 ARG A 2 -10.366 0.052 -5.512 1.00 5.27 H new ATOM 0 HE ARG A 2 -11.808 -0.073 -3.386 1.00 5.85 H new ATOM 0 HH11 ARG A 2 -9.319 2.400 -3.892 1.00 7.08 H new ATOM 0 HH12 ARG A 2 -10.107 3.564 -2.821 1.00 7.08 H new ATOM 0 HH21 ARG A 2 -12.786 1.429 -2.002 1.00 7.47 H new ATOM 0 HH22 ARG A 2 -12.054 3.018 -1.760 1.00 7.47 H new ATOM 46 N ASP A 3 -6.639 -1.371 -0.942 1.00 1.60 N ATOM 47 CA ASP A 3 -5.913 -0.927 0.231 1.00 1.40 C ATOM 48 C ASP A 3 -5.527 0.532 0.047 1.00 0.92 C ATOM 49 O ASP A 3 -4.924 0.902 -0.963 1.00 1.08 O ATOM 50 CB ASP A 3 -4.662 -1.778 0.448 1.00 2.20 C ATOM 51 CG ASP A 3 -4.089 -1.605 1.838 1.00 3.14 C ATOM 52 OD1 ASP A 3 -4.087 -2.578 2.612 1.00 3.82 O ATOM 53 OD2 ASP A 3 -3.629 -0.490 2.158 1.00 3.65 O ATOM 0 H ASP A 3 -6.356 -0.908 -1.806 1.00 1.60 H new ATOM 0 HA ASP A 3 -6.549 -1.034 1.109 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -4.906 -2.828 0.285 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -3.908 -1.507 -0.291 1.00 2.20 H new ATOM 58 N GLU A 4 -5.893 1.362 1.009 1.00 0.75 N ATOM 59 CA GLU A 4 -5.652 2.798 0.918 1.00 0.68 C ATOM 60 C GLU A 4 -4.165 3.125 1.011 1.00 0.52 C ATOM 61 O GLU A 4 -3.739 4.212 0.622 1.00 0.55 O ATOM 62 CB GLU A 4 -6.434 3.541 2.001 1.00 1.18 C ATOM 63 CG GLU A 4 -7.943 3.408 1.854 1.00 1.84 C ATOM 64 CD GLU A 4 -8.476 4.041 0.581 1.00 2.45 C ATOM 65 OE1 GLU A 4 -9.197 5.060 0.667 1.00 2.93 O ATOM 66 OE2 GLU A 4 -8.160 3.536 -0.515 1.00 2.94 O ATOM 0 H GLU A 4 -6.360 1.068 1.867 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.002 3.131 -0.059 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -6.137 3.162 2.979 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -6.165 4.597 1.973 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -8.212 2.352 1.867 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -8.428 3.871 2.713 1.00 1.84 H new ATOM 73 N CYS A 5 -3.368 2.171 1.484 1.00 0.49 N ATOM 74 CA CYS A 5 -1.923 2.349 1.563 1.00 0.48 C ATOM 75 C CYS A 5 -1.309 2.438 0.170 1.00 0.36 C ATOM 76 O CYS A 5 -0.136 2.775 0.017 1.00 0.39 O ATOM 77 CB CYS A 5 -1.281 1.207 2.347 1.00 0.63 C ATOM 78 SG CYS A 5 -0.662 1.690 3.990 1.00 1.15 S ATOM 0 H CYS A 5 -3.700 1.266 1.818 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.729 3.285 2.087 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -2.011 0.407 2.466 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.455 0.800 1.764 1.00 0.63 H new ATOM 83 N CYS A 6 -2.110 2.139 -0.840 1.00 0.32 N ATOM 84 CA CYS A 6 -1.688 2.269 -2.224 1.00 0.36 C ATOM 85 C CYS A 6 -1.398 3.733 -2.550 1.00 0.27 C ATOM 86 O CYS A 6 -0.505 4.043 -3.334 1.00 0.38 O ATOM 87 CB CYS A 6 -2.780 1.734 -3.145 1.00 0.47 C ATOM 88 SG CYS A 6 -2.280 1.560 -4.889 1.00 1.33 S ATOM 0 H CYS A 6 -3.065 1.801 -0.724 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.777 1.691 -2.375 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.106 0.762 -2.775 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -3.641 2.400 -3.092 1.00 0.47 H new ATOM 93 N SER A 7 -2.139 4.631 -1.908 1.00 0.20 N ATOM 94 CA SER A 7 -1.978 6.062 -2.129 1.00 0.28 C ATOM 95 C SER A 7 -0.921 6.626 -1.176 1.00 0.27 C ATOM 96 O SER A 7 -0.828 7.834 -0.960 1.00 0.47 O ATOM 97 CB SER A 7 -3.326 6.767 -1.922 1.00 0.39 C ATOM 98 OG SER A 7 -3.273 8.127 -2.316 1.00 1.24 O ATOM 0 H SER A 7 -2.860 4.390 -1.228 1.00 0.20 H new ATOM 0 HA SER A 7 -1.643 6.236 -3.151 1.00 0.28 H new ATOM 0 HB2 SER A 7 -4.097 6.252 -2.495 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.612 6.703 -0.872 1.00 0.39 H new ATOM 0 HG SER A 7 -2.434 8.526 -2.004 1.00 1.24 H new ATOM 104 N ASN A 8 -0.122 5.732 -0.615 1.00 0.16 N ATOM 105 CA ASN A 8 0.884 6.096 0.370 1.00 0.16 C ATOM 106 C ASN A 8 2.199 5.442 0.029 1.00 0.14 C ATOM 107 O ASN A 8 2.376 4.247 0.260 1.00 0.18 O ATOM 108 CB ASN A 8 0.464 5.622 1.749 1.00 0.19 C ATOM 109 CG ASN A 8 -0.750 6.355 2.277 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.629 7.334 3.012 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.926 5.899 1.889 1.00 0.32 N ATOM 0 H ASN A 8 -0.153 4.735 -0.829 1.00 0.16 H new ATOM 0 HA ASN A 8 0.989 7.181 0.364 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.250 4.554 1.711 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.294 5.756 2.443 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.780 6.362 2.199 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.981 5.084 1.279 1.00 0.32 H new ATOM 118 N PRO A 9 3.152 6.206 -0.500 1.00 0.18 N ATOM 119 CA PRO A 9 4.442 5.662 -0.896 1.00 0.22 C ATOM 120 C PRO A 9 5.153 4.965 0.260 1.00 0.22 C ATOM 121 O PRO A 9 5.944 4.058 0.044 1.00 0.34 O ATOM 122 CB PRO A 9 5.229 6.892 -1.354 1.00 0.30 C ATOM 123 CG PRO A 9 4.190 7.889 -1.722 1.00 0.67 C ATOM 124 CD PRO A 9 3.055 7.650 -0.771 1.00 0.29 C ATOM 0 HA PRO A 9 4.343 4.900 -1.669 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.874 7.267 -0.560 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.871 6.658 -2.203 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.571 8.906 -1.631 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.870 7.760 -2.756 1.00 0.67 H new ATOM 0 HD2 PRO A 9 3.160 8.240 0.140 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.095 7.914 -1.213 1.00 0.29 H new ATOM 132 N VAL A 10 4.810 5.359 1.483 1.00 0.18 N ATOM 133 CA VAL A 10 5.459 4.827 2.682 1.00 0.25 C ATOM 134 C VAL A 10 5.094 3.360 2.874 1.00 0.25 C ATOM 135 O VAL A 10 5.892 2.548 3.347 1.00 0.34 O ATOM 136 CB VAL A 10 5.046 5.626 3.938 1.00 0.40 C ATOM 137 CG1 VAL A 10 5.739 5.091 5.181 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.347 7.105 3.754 1.00 1.26 C ATOM 0 H VAL A 10 4.083 6.048 1.672 1.00 0.18 H new ATOM 0 HA VAL A 10 6.537 4.920 2.546 1.00 0.25 H new ATOM 0 HB VAL A 10 3.971 5.505 4.074 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.429 5.673 6.049 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.466 4.046 5.328 1.00 1.22 H new ATOM 0 HG13 VAL A 10 6.819 5.170 5.058 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.049 7.651 4.649 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.415 7.241 3.585 1.00 1.26 H new ATOM 0 HG23 VAL A 10 4.793 7.485 2.896 1.00 1.26 H new ATOM 148 N CYS A 11 3.885 3.022 2.487 1.00 0.25 N ATOM 149 CA CYS A 11 3.427 1.661 2.560 1.00 0.33 C ATOM 150 C CYS A 11 4.083 0.834 1.467 1.00 0.31 C ATOM 151 O CYS A 11 4.548 -0.279 1.697 1.00 0.39 O ATOM 152 CB CYS A 11 1.920 1.640 2.389 1.00 0.46 C ATOM 153 SG CYS A 11 1.033 2.721 3.563 1.00 1.29 S ATOM 0 H CYS A 11 3.199 3.680 2.116 1.00 0.25 H new ATOM 0 HA CYS A 11 3.694 1.235 3.527 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.674 1.945 1.372 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.564 0.617 2.510 1.00 0.46 H new ATOM 158 N ARG A 12 4.138 1.412 0.279 1.00 0.31 N ATOM 159 CA ARG A 12 4.602 0.713 -0.905 1.00 0.38 C ATOM 160 C ARG A 12 6.084 0.402 -0.863 1.00 0.34 C ATOM 161 O ARG A 12 6.519 -0.659 -1.303 1.00 0.45 O ATOM 162 CB ARG A 12 4.266 1.567 -2.108 1.00 0.45 C ATOM 163 CG ARG A 12 2.898 2.140 -2.009 1.00 0.43 C ATOM 164 CD ARG A 12 2.484 2.751 -3.307 1.00 0.42 C ATOM 165 NE ARG A 12 2.015 1.748 -4.264 1.00 1.07 N ATOM 166 CZ ARG A 12 1.379 2.034 -5.399 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.098 3.293 -5.710 1.00 1.25 N ATOM 168 NH2 ARG A 12 1.010 1.054 -6.213 1.00 2.15 N ATOM 0 H ARG A 12 3.862 2.379 0.109 1.00 0.31 H new ATOM 0 HA ARG A 12 4.100 -0.253 -0.961 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.993 2.374 -2.196 1.00 0.45 H new ATOM 0 HB3 ARG A 12 4.345 0.967 -3.014 1.00 0.45 H new ATOM 0 HG2 ARG A 12 2.191 1.359 -1.728 1.00 0.43 H new ATOM 0 HG3 ARG A 12 2.871 2.894 -1.222 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.692 3.479 -3.128 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.326 3.295 -3.736 1.00 0.42 H new ATOM 0 HE ARG A 12 2.186 0.766 -4.048 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.369 4.047 -5.079 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.611 3.507 -6.580 1.00 1.25 H new ATOM 0 HH21 ARG A 12 1.213 0.085 -5.969 1.00 2.15 H new ATOM 0 HH22 ARG A 12 0.523 1.270 -7.083 1.00 2.15 H new ATOM 182 N VAL A 13 6.846 1.332 -0.352 1.00 0.26 N ATOM 183 CA VAL A 13 8.277 1.158 -0.212 1.00 0.30 C ATOM 184 C VAL A 13 8.630 0.018 0.746 1.00 0.24 C ATOM 185 O VAL A 13 9.548 -0.759 0.476 1.00 0.40 O ATOM 186 CB VAL A 13 8.928 2.456 0.275 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.891 3.517 -0.810 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.235 2.941 1.531 1.00 1.52 C ATOM 0 H VAL A 13 6.498 2.232 -0.020 1.00 0.26 H new ATOM 0 HA VAL A 13 8.664 0.899 -1.198 1.00 0.30 H new ATOM 0 HB VAL A 13 9.974 2.258 0.509 1.00 0.41 H new ATOM 0 HG11 VAL A 13 9.359 4.430 -0.442 1.00 1.45 H new ATOM 0 HG12 VAL A 13 9.432 3.160 -1.687 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.856 3.724 -1.082 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.703 3.864 1.872 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.182 3.125 1.318 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.320 2.183 2.309 1.00 1.52 H new ATOM 198 N ASN A 14 7.902 -0.097 1.856 1.00 0.21 N ATOM 199 CA ASN A 14 8.244 -1.089 2.871 1.00 0.33 C ATOM 200 C ASN A 14 7.593 -2.437 2.570 1.00 0.35 C ATOM 201 O ASN A 14 8.174 -3.485 2.841 1.00 0.49 O ATOM 202 CB ASN A 14 7.860 -0.603 4.280 1.00 0.52 C ATOM 203 CG ASN A 14 6.473 -1.038 4.726 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.315 -2.095 5.340 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.468 -0.227 4.447 1.00 1.17 N ATOM 0 H ASN A 14 7.085 0.474 2.072 1.00 0.21 H new ATOM 0 HA ASN A 14 9.325 -1.223 2.844 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.594 -0.976 4.995 1.00 0.52 H new ATOM 0 HB3 ASN A 14 7.914 0.485 4.305 1.00 0.52 H new ATOM 0 HD21 ASN A 14 4.522 -0.467 4.742 1.00 1.17 H new ATOM 0 HD22 ASN A 14 5.638 0.640 3.937 1.00 1.17 H new ATOM 212 N ASN A 15 6.394 -2.412 2.007 1.00 0.36 N ATOM 213 CA ASN A 15 5.695 -3.622 1.649 1.00 0.45 C ATOM 214 C ASN A 15 6.079 -4.065 0.248 1.00 0.73 C ATOM 215 O ASN A 15 6.279 -3.260 -0.655 1.00 1.32 O ATOM 216 CB ASN A 15 4.188 -3.400 1.728 1.00 0.82 C ATOM 217 CG ASN A 15 3.611 -3.694 3.099 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.627 -2.847 3.991 1.00 2.56 O ATOM 219 ND2 ASN A 15 3.056 -4.885 3.260 1.00 2.27 N ATOM 0 H ASN A 15 5.887 -1.554 1.789 1.00 0.36 H new ATOM 0 HA ASN A 15 5.978 -4.405 2.353 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.965 -2.367 1.461 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.695 -4.033 0.990 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.620 -5.129 4.149 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.064 -5.559 2.495 1.00 2.27 H new HETATM 226 N HYP A 16 6.203 -5.371 0.089 1.00 1.11 N HETATM 227 CA HYP A 16 6.630 -6.003 -1.173 1.00 1.63 C HETATM 228 C HYP A 16 5.586 -5.907 -2.275 1.00 1.25 C HETATM 229 O HYP A 16 5.919 -5.785 -3.452 1.00 1.46 O HETATM 230 CB HYP A 16 6.824 -7.436 -0.738 1.00 2.36 C HETATM 231 CG HYP A 16 6.193 -7.684 0.611 1.00 2.62 C HETATM 232 CD HYP A 16 5.956 -6.332 1.191 1.00 1.70 C HETATM 233 OD1 HYP A 16 7.067 -8.348 1.497 1.00 3.40 O HETATM 0 HD23 HYP A 16 6.625 -6.144 2.031 1.00 1.70 H new HETATM 0 HD22 HYP A 16 4.937 -6.241 1.568 1.00 1.70 H new HETATM 0 HG HYP A 16 5.299 -8.295 0.485 1.00 2.62 H new HETATM 0 HD1 HYP A 16 6.618 -8.486 2.357 1.00 3.40 H new HETATM 0 HB3 HYP A 16 6.385 -8.106 -1.477 1.00 2.36 H new HETATM 0 HB2 HYP A 16 7.889 -7.665 -0.693 1.00 2.36 H new HETATM 0 HA HYP A 16 7.509 -5.528 -1.608 1.00 1.63 H new ATOM 241 N HIS A 17 4.324 -5.968 -1.889 1.00 1.47 N ATOM 242 CA HIS A 17 3.227 -5.886 -2.847 1.00 1.83 C ATOM 243 C HIS A 17 1.924 -5.485 -2.167 1.00 1.80 C ATOM 244 O HIS A 17 0.918 -6.183 -2.262 1.00 2.36 O ATOM 245 CB HIS A 17 3.057 -7.213 -3.614 1.00 2.49 C ATOM 246 CG HIS A 17 2.971 -8.441 -2.751 1.00 3.06 C ATOM 247 ND1 HIS A 17 4.033 -9.295 -2.560 1.00 3.61 N ATOM 248 CD2 HIS A 17 1.939 -8.967 -2.047 1.00 3.81 C ATOM 249 CE1 HIS A 17 3.662 -10.288 -1.777 1.00 4.43 C ATOM 250 NE2 HIS A 17 2.397 -10.113 -1.449 1.00 4.56 N ATOM 0 H HIS A 17 4.029 -6.074 -0.918 1.00 1.47 H new ATOM 0 HA HIS A 17 3.481 -5.109 -3.568 1.00 1.83 H new ATOM 0 HB2 HIS A 17 2.154 -7.151 -4.221 1.00 2.49 H new ATOM 0 HB3 HIS A 17 3.896 -7.328 -4.301 1.00 2.49 H new ATOM 0 HD2 HIS A 17 0.942 -8.559 -1.971 1.00 3.81 H new ATOM 0 HE1 HIS A 17 4.289 -11.107 -1.458 1.00 4.43 H new ATOM 0 HE2 HIS A 17 1.849 -10.729 -0.849 1.00 4.56 H new ATOM 259 N VAL A 18 1.945 -4.353 -1.474 1.00 1.42 N ATOM 260 CA VAL A 18 0.735 -3.839 -0.839 1.00 1.64 C ATOM 261 C VAL A 18 -0.245 -3.328 -1.898 1.00 1.68 C ATOM 262 O VAL A 18 -1.461 -3.349 -1.704 1.00 2.19 O ATOM 263 CB VAL A 18 1.048 -2.723 0.191 1.00 1.79 C ATOM 264 CG1 VAL A 18 1.669 -1.507 -0.477 1.00 2.51 C ATOM 265 CG2 VAL A 18 -0.202 -2.332 0.966 1.00 2.52 C ATOM 0 H VAL A 18 2.776 -3.778 -1.337 1.00 1.42 H new ATOM 0 HA VAL A 18 0.276 -4.664 -0.295 1.00 1.64 H new ATOM 0 HB VAL A 18 1.777 -3.123 0.896 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.875 -0.745 0.274 1.00 2.51 H new ATOM 0 HG12 VAL A 18 2.599 -1.796 -0.966 1.00 2.51 H new ATOM 0 HG13 VAL A 18 0.978 -1.107 -1.219 1.00 2.51 H new ATOM 0 HG21 VAL A 18 0.044 -1.548 1.682 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -0.960 -1.966 0.273 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -0.587 -3.202 1.499 1.00 2.52 H new ATOM 275 N CYS A 19 0.297 -2.890 -3.027 1.00 1.57 N ATOM 276 CA CYS A 19 -0.510 -2.436 -4.145 1.00 1.91 C ATOM 277 C CYS A 19 0.334 -2.417 -5.412 1.00 2.65 C ATOM 278 O CYS A 19 0.152 -3.310 -6.263 1.00 3.17 O ATOM 279 CB CYS A 19 -1.091 -1.047 -3.871 1.00 1.69 C ATOM 280 SG CYS A 19 -2.225 -0.449 -5.167 1.00 1.79 S ATOM 281 OXT CYS A 19 1.207 -1.532 -5.535 1.00 3.23 O ATOM 0 H CYS A 19 1.303 -2.841 -3.190 1.00 1.57 H new ATOM 0 HA CYS A 19 -1.342 -3.128 -4.278 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.622 -1.068 -2.919 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -0.272 -0.336 -3.763 1.00 1.69 H new TER 286 CYS A 19