USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 346 hydrogens (6 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: B -2 PCA H1 : B -2 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B -2 PCA H3 : B -2 PCA N : cyclic :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -162:sc= 0.944 (180deg=0.583) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0831 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 HIS : no HE2:sc= -0.531 K(o=-0.53,f=-4.9!) USER MOD Single : B 5 THR OG1 : rot -72:sc= 0.869 USER MOD Single : B 6 TYR OH : rot -107:sc= 0.281 USER MOD Single : B -1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B -2 PCA N :NH3+ 180:sc= -0.173 (180deg=-0.173) USER MOD Single : B 10 HIS : no HD1:sc=-0.00524 X(o=-0.0052,f=-0.039) USER MOD Single : B 14 THR OG1 : rot 161:sc= 0.716 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.880 4.040 -9.467 1.00 4.55 N ATOM 2 CA GLY A 1 -2.127 3.320 -10.529 1.00 1.88 C ATOM 3 C GLY A 1 -1.228 2.251 -9.904 1.00 1.54 C ATOM 4 O GLY A 1 -1.647 1.131 -9.689 1.00 1.53 O ATOM 0 H1 GLY A 1 -3.691 4.534 -9.891 1.00 4.55 H new ATOM 0 H2 GLY A 1 -3.221 3.358 -8.760 1.00 4.55 H new ATOM 0 H3 GLY A 1 -2.255 4.732 -9.007 1.00 4.55 H new ATOM 0 HA2 GLY A 1 -2.823 2.857 -11.229 1.00 1.88 H new ATOM 0 HA3 GLY A 1 -1.523 4.026 -11.100 1.00 1.88 H new ATOM 10 N ILE A 2 -0.011 2.618 -9.620 1.00 1.30 N ATOM 11 CA ILE A 2 0.922 1.662 -9.021 1.00 1.00 C ATOM 12 C ILE A 2 0.812 1.654 -7.482 1.00 1.18 C ATOM 13 O ILE A 2 1.157 0.679 -6.845 1.00 1.15 O ATOM 14 CB ILE A 2 2.325 2.115 -9.447 1.00 0.77 C ATOM 15 CG1 ILE A 2 3.343 1.598 -8.456 1.00 0.60 C ATOM 16 CG2 ILE A 2 2.357 3.651 -9.452 1.00 0.95 C ATOM 17 CD1 ILE A 2 4.731 1.561 -9.101 1.00 0.31 C ATOM 0 H ILE A 2 0.369 3.551 -9.783 1.00 1.30 H new ATOM 0 HA ILE A 2 0.701 0.648 -9.355 1.00 1.00 H new ATOM 0 HB ILE A 2 2.560 1.728 -10.439 1.00 0.77 H new ATOM 0 HG12 ILE A 2 3.360 2.237 -7.573 1.00 0.60 H new ATOM 0 HG13 ILE A 2 3.062 0.600 -8.121 1.00 0.60 H new ATOM 0 HG21 ILE A 2 3.347 3.993 -9.753 1.00 0.95 H new ATOM 0 HG22 ILE A 2 1.614 4.028 -10.155 1.00 0.95 H new ATOM 0 HG23 ILE A 2 2.133 4.023 -8.452 1.00 0.95 H new ATOM 0 HD11 ILE A 2 5.458 1.187 -8.380 1.00 0.31 H new ATOM 0 HD12 ILE A 2 4.711 0.903 -9.970 1.00 0.31 H new ATOM 0 HD13 ILE A 2 5.014 2.566 -9.413 1.00 0.31 H new ATOM 29 N VAL A 3 0.309 2.724 -6.912 1.00 1.52 N ATOM 30 CA VAL A 3 0.184 2.758 -5.423 1.00 1.86 C ATOM 31 C VAL A 3 -0.945 1.854 -4.932 1.00 1.91 C ATOM 32 O VAL A 3 -0.795 1.176 -3.933 1.00 1.98 O ATOM 33 CB VAL A 3 -0.080 4.199 -4.972 1.00 2.29 C ATOM 34 CG1 VAL A 3 -1.085 4.842 -5.918 1.00 2.42 C ATOM 35 CG2 VAL A 3 -0.656 4.181 -3.556 1.00 2.82 C ATOM 0 H VAL A 3 -0.014 3.558 -7.403 1.00 1.52 H new ATOM 0 HA VAL A 3 1.117 2.391 -4.994 1.00 1.86 H new ATOM 0 HB VAL A 3 0.849 4.768 -4.984 1.00 2.29 H new ATOM 0 HG11 VAL A 3 -1.277 5.867 -5.602 1.00 2.42 H new ATOM 0 HG12 VAL A 3 -0.682 4.843 -6.931 1.00 2.42 H new ATOM 0 HG13 VAL A 3 -2.016 4.276 -5.899 1.00 2.42 H new ATOM 0 HG21 VAL A 3 -0.847 5.203 -3.228 1.00 2.82 H new ATOM 0 HG22 VAL A 3 -1.589 3.618 -3.550 1.00 2.82 H new ATOM 0 HG23 VAL A 3 0.057 3.710 -2.879 1.00 2.82 H new ATOM 45 N ASP A 4 -2.056 1.851 -5.623 1.00 1.92 N ATOM 46 CA ASP A 4 -3.173 0.977 -5.174 1.00 2.00 C ATOM 47 C ASP A 4 -2.881 -0.435 -5.612 1.00 1.63 C ATOM 48 O ASP A 4 -3.760 -1.228 -5.874 1.00 1.33 O ATOM 49 CB ASP A 4 -4.490 1.453 -5.802 1.00 2.20 C ATOM 50 CG ASP A 4 -4.324 1.550 -7.322 1.00 2.11 C ATOM 51 OD1 ASP A 4 -3.647 2.476 -7.735 1.00 2.29 O ATOM 52 OD2 ASP A 4 -4.892 0.696 -7.983 1.00 2.28 O ATOM 0 H ASP A 4 -2.234 2.405 -6.461 1.00 1.92 H new ATOM 0 HA ASP A 4 -3.267 1.020 -4.089 1.00 2.00 H new ATOM 0 HB2 ASP A 4 -5.294 0.759 -5.557 1.00 2.20 H new ATOM 0 HB3 ASP A 4 -4.771 2.424 -5.393 1.00 2.20 H new ATOM 57 N GLU A 5 -1.624 -0.688 -5.722 1.00 1.64 N ATOM 58 CA GLU A 5 -1.175 -2.024 -6.130 1.00 1.33 C ATOM 59 C GLU A 5 0.066 -2.347 -5.315 1.00 1.28 C ATOM 60 O GLU A 5 0.398 -3.490 -5.089 1.00 1.56 O ATOM 61 CB GLU A 5 -0.827 -2.008 -7.627 1.00 1.02 C ATOM 62 CG GLU A 5 -2.089 -2.281 -8.450 1.00 1.86 C ATOM 63 CD GLU A 5 -2.289 -3.791 -8.583 1.00 1.38 C ATOM 64 OE1 GLU A 5 -2.944 -4.330 -7.704 1.00 3.67 O ATOM 65 OE2 GLU A 5 -1.776 -4.319 -9.556 1.00 0.97 O ATOM 0 H GLU A 5 -0.878 -0.016 -5.544 1.00 1.64 H new ATOM 0 HA GLU A 5 -1.952 -2.770 -5.962 1.00 1.33 H new ATOM 0 HB2 GLU A 5 -0.403 -1.042 -7.902 1.00 1.02 H new ATOM 0 HB3 GLU A 5 -0.070 -2.762 -7.843 1.00 1.02 H new ATOM 0 HG2 GLU A 5 -2.956 -1.829 -7.968 1.00 1.86 H new ATOM 0 HG3 GLU A 5 -1.999 -1.826 -9.437 1.00 1.86 H new ATOM 72 N CYS A 6 0.735 -1.301 -4.900 1.00 1.15 N ATOM 73 CA CYS A 6 1.959 -1.481 -4.086 1.00 1.40 C ATOM 74 C CYS A 6 1.597 -1.354 -2.610 1.00 2.00 C ATOM 75 O CYS A 6 2.004 -2.167 -1.803 1.00 2.43 O ATOM 76 CB CYS A 6 2.969 -0.397 -4.459 1.00 0.99 C ATOM 77 SG CYS A 6 4.185 -0.807 -5.733 1.00 0.98 S ATOM 0 H CYS A 6 0.480 -0.332 -5.094 1.00 1.15 H new ATOM 0 HA CYS A 6 2.392 -2.464 -4.273 1.00 1.40 H new ATOM 0 HB2 CYS A 6 2.415 0.482 -4.790 1.00 0.99 H new ATOM 0 HB3 CYS A 6 3.508 -0.112 -3.556 1.00 0.99 H new ATOM 82 N CYS A 7 0.837 -0.334 -2.272 1.00 2.14 N ATOM 83 CA CYS A 7 0.463 -0.190 -0.844 1.00 2.83 C ATOM 84 C CYS A 7 -0.625 -1.207 -0.572 1.00 2.85 C ATOM 85 O CYS A 7 -0.657 -1.846 0.459 1.00 3.13 O ATOM 86 CB CYS A 7 -0.068 1.223 -0.553 1.00 3.24 C ATOM 87 SG CYS A 7 0.311 1.901 1.091 1.00 4.43 S ATOM 0 H CYS A 7 0.475 0.378 -2.906 1.00 2.14 H new ATOM 0 HA CYS A 7 1.333 -0.351 -0.208 1.00 2.83 H new ATOM 0 HB2 CYS A 7 0.335 1.902 -1.305 1.00 3.24 H new ATOM 0 HB3 CYS A 7 -1.151 1.215 -0.679 1.00 3.24 H new ATOM 92 N LEU A 8 -1.499 -1.329 -1.528 1.00 2.58 N ATOM 93 CA LEU A 8 -2.603 -2.287 -1.401 1.00 2.61 C ATOM 94 C LEU A 8 -2.008 -3.665 -1.105 1.00 2.67 C ATOM 95 O LEU A 8 -2.522 -4.419 -0.302 1.00 2.67 O ATOM 96 CB LEU A 8 -3.292 -2.297 -2.777 1.00 2.60 C ATOM 97 CG LEU A 8 -4.549 -1.414 -2.809 1.00 2.55 C ATOM 98 CD1 LEU A 8 -5.737 -2.238 -2.327 1.00 4.19 C ATOM 99 CD2 LEU A 8 -4.390 -0.149 -1.959 1.00 3.77 C ATOM 0 H LEU A 8 -1.487 -0.796 -2.397 1.00 2.58 H new ATOM 0 HA LEU A 8 -3.303 -2.030 -0.606 1.00 2.61 H new ATOM 0 HB2 LEU A 8 -2.589 -1.951 -3.535 1.00 2.60 H new ATOM 0 HB3 LEU A 8 -3.563 -3.320 -3.037 1.00 2.60 H new ATOM 0 HG LEU A 8 -4.713 -1.081 -3.834 1.00 2.55 H new ATOM 0 HD11 LEU A 8 -6.637 -1.623 -2.344 1.00 4.19 H new ATOM 0 HD12 LEU A 8 -5.873 -3.099 -2.982 1.00 4.19 H new ATOM 0 HD13 LEU A 8 -5.552 -2.582 -1.309 1.00 4.19 H new ATOM 0 HD21 LEU A 8 -5.304 0.443 -2.013 1.00 3.77 H new ATOM 0 HD22 LEU A 8 -4.199 -0.428 -0.923 1.00 3.77 H new ATOM 0 HD23 LEU A 8 -3.554 0.440 -2.336 1.00 3.77 H new ATOM 111 N ARG A 9 -0.919 -3.951 -1.775 1.00 2.76 N ATOM 112 CA ARG A 9 -0.230 -5.239 -1.592 1.00 2.86 C ATOM 113 C ARG A 9 1.214 -5.109 -2.122 1.00 2.55 C ATOM 114 O ARG A 9 1.501 -4.206 -2.882 1.00 2.11 O ATOM 115 CB ARG A 9 -1.033 -6.259 -2.405 1.00 2.85 C ATOM 116 CG ARG A 9 -0.360 -6.532 -3.756 1.00 4.23 C ATOM 117 CD ARG A 9 -1.338 -7.305 -4.640 1.00 3.64 C ATOM 118 NE ARG A 9 -2.610 -6.528 -4.748 1.00 2.46 N ATOM 119 CZ ARG A 9 -3.710 -7.114 -5.147 1.00 2.15 C ATOM 120 NH1 ARG A 9 -3.804 -8.415 -5.109 1.00 1.76 N ATOM 121 NH2 ARG A 9 -4.694 -6.366 -5.561 1.00 2.55 N ATOM 0 H ARG A 9 -0.480 -3.326 -2.451 1.00 2.76 H new ATOM 0 HA ARG A 9 -0.171 -5.546 -0.548 1.00 2.86 H new ATOM 0 HB2 ARG A 9 -1.122 -7.189 -1.844 1.00 2.85 H new ATOM 0 HB3 ARG A 9 -2.045 -5.886 -2.566 1.00 2.85 H new ATOM 0 HG2 ARG A 9 -0.078 -5.594 -4.234 1.00 4.23 H new ATOM 0 HG3 ARG A 9 0.556 -7.106 -3.613 1.00 4.23 H new ATOM 0 HD2 ARG A 9 -0.908 -7.464 -5.629 1.00 3.64 H new ATOM 0 HD3 ARG A 9 -1.533 -8.290 -4.215 1.00 3.64 H new ATOM 0 HE ARG A 9 -2.621 -5.536 -4.510 1.00 2.46 H new ATOM 0 HH11 ARG A 9 -3.021 -8.973 -4.769 1.00 1.76 H new ATOM 0 HH12 ARG A 9 -4.660 -8.874 -5.420 1.00 1.76 H new ATOM 0 HH21 ARG A 9 -4.595 -5.351 -5.568 1.00 2.55 H new ATOM 0 HH22 ARG A 9 -5.563 -6.796 -5.878 1.00 2.55 H new ATOM 135 N PRO A 10 2.099 -5.994 -1.704 1.00 2.82 N ATOM 136 CA PRO A 10 3.508 -5.962 -2.148 1.00 2.68 C ATOM 137 C PRO A 10 3.645 -5.649 -3.635 1.00 2.21 C ATOM 138 O PRO A 10 2.681 -5.585 -4.370 1.00 1.99 O ATOM 139 CB PRO A 10 4.026 -7.376 -1.839 1.00 3.04 C ATOM 140 CG PRO A 10 3.043 -8.001 -0.817 1.00 3.48 C ATOM 141 CD PRO A 10 1.783 -7.116 -0.793 1.00 3.33 C ATOM 0 HA PRO A 10 4.070 -5.176 -1.643 1.00 2.68 H new ATOM 0 HB2 PRO A 10 4.073 -7.977 -2.747 1.00 3.04 H new ATOM 0 HB3 PRO A 10 5.036 -7.337 -1.430 1.00 3.04 H new ATOM 0 HG2 PRO A 10 2.790 -9.022 -1.102 1.00 3.48 H new ATOM 0 HG3 PRO A 10 3.497 -8.050 0.173 1.00 3.48 H new ATOM 0 HD2 PRO A 10 0.905 -7.666 -1.131 1.00 3.33 H new ATOM 0 HD3 PRO A 10 1.567 -6.760 0.214 1.00 3.33 H new ATOM 149 N CYS A 11 4.868 -5.480 -4.027 1.00 2.16 N ATOM 150 CA CYS A 11 5.205 -5.170 -5.408 1.00 1.81 C ATOM 151 C CYS A 11 6.718 -5.098 -5.416 1.00 1.99 C ATOM 152 O CYS A 11 7.331 -4.474 -6.255 1.00 1.89 O ATOM 153 CB CYS A 11 4.617 -3.811 -5.818 1.00 1.56 C ATOM 154 SG CYS A 11 5.217 -2.350 -4.942 1.00 1.17 S ATOM 0 H CYS A 11 5.675 -5.550 -3.407 1.00 2.16 H new ATOM 0 HA CYS A 11 4.810 -5.909 -6.104 1.00 1.81 H new ATOM 0 HB2 CYS A 11 4.807 -3.668 -6.882 1.00 1.56 H new ATOM 0 HB3 CYS A 11 3.535 -3.860 -5.692 1.00 1.56 H new ATOM 159 N SER A 12 7.272 -5.710 -4.408 1.00 2.31 N ATOM 160 CA SER A 12 8.747 -5.737 -4.263 1.00 2.54 C ATOM 161 C SER A 12 9.444 -5.799 -5.620 1.00 2.44 C ATOM 162 O SER A 12 8.970 -6.441 -6.534 1.00 2.30 O ATOM 163 CB SER A 12 9.101 -6.990 -3.463 1.00 2.83 C ATOM 164 OG SER A 12 8.903 -6.604 -2.111 1.00 1.63 O ATOM 0 H SER A 12 6.758 -6.196 -3.673 1.00 2.31 H new ATOM 0 HA SER A 12 9.079 -4.827 -3.763 1.00 2.54 H new ATOM 0 HB2 SER A 12 8.463 -7.831 -3.735 1.00 2.83 H new ATOM 0 HB3 SER A 12 10.130 -7.300 -3.643 1.00 2.83 H new ATOM 0 HG SER A 12 9.109 -7.359 -1.522 1.00 1.63 H new ATOM 170 N VAL A 13 10.548 -5.099 -5.699 1.00 2.54 N ATOM 171 CA VAL A 13 11.364 -5.041 -6.937 1.00 2.53 C ATOM 172 C VAL A 13 11.007 -6.081 -7.980 1.00 2.44 C ATOM 173 O VAL A 13 10.733 -5.726 -9.095 1.00 2.25 O ATOM 174 CB VAL A 13 12.829 -5.194 -6.474 1.00 2.86 C ATOM 175 CG1 VAL A 13 13.333 -6.642 -6.608 1.00 3.09 C ATOM 176 CG2 VAL A 13 13.704 -4.290 -7.311 1.00 2.89 C ATOM 0 H VAL A 13 10.924 -4.549 -4.927 1.00 2.54 H new ATOM 0 HA VAL A 13 11.177 -4.097 -7.448 1.00 2.53 H new ATOM 0 HB VAL A 13 12.876 -4.921 -5.420 1.00 2.86 H new ATOM 0 HG11 VAL A 13 14.368 -6.700 -6.270 1.00 3.09 H new ATOM 0 HG12 VAL A 13 12.715 -7.300 -5.998 1.00 3.09 H new ATOM 0 HG13 VAL A 13 13.274 -6.953 -7.651 1.00 3.09 H new ATOM 0 HG21 VAL A 13 14.741 -4.390 -6.992 1.00 2.89 H new ATOM 0 HG22 VAL A 13 13.618 -4.571 -8.361 1.00 2.89 H new ATOM 0 HG23 VAL A 13 13.384 -3.256 -7.185 1.00 2.89 H new ATOM 186 N ASP A 14 10.951 -7.314 -7.616 1.00 2.58 N ATOM 187 CA ASP A 14 10.610 -8.325 -8.647 1.00 2.50 C ATOM 188 C ASP A 14 9.220 -8.101 -9.235 1.00 2.13 C ATOM 189 O ASP A 14 8.703 -8.948 -9.937 1.00 2.03 O ATOM 190 CB ASP A 14 10.673 -9.717 -8.015 1.00 2.71 C ATOM 191 CG ASP A 14 11.834 -10.504 -8.627 1.00 3.04 C ATOM 192 OD1 ASP A 14 11.579 -11.152 -9.630 1.00 2.90 O ATOM 193 OD2 ASP A 14 12.909 -10.416 -8.056 1.00 3.44 O ATOM 0 H ASP A 14 11.121 -7.669 -6.675 1.00 2.58 H new ATOM 0 HA ASP A 14 11.330 -8.233 -9.460 1.00 2.50 H new ATOM 0 HB2 ASP A 14 10.806 -9.633 -6.936 1.00 2.71 H new ATOM 0 HB3 ASP A 14 9.734 -10.246 -8.180 1.00 2.71 H new ATOM 198 N VAL A 15 8.642 -6.974 -8.934 1.00 1.92 N ATOM 199 CA VAL A 15 7.283 -6.668 -9.466 1.00 1.56 C ATOM 200 C VAL A 15 7.271 -5.254 -10.039 1.00 1.37 C ATOM 201 O VAL A 15 6.510 -4.942 -10.931 1.00 1.10 O ATOM 202 CB VAL A 15 6.249 -6.736 -8.336 1.00 1.54 C ATOM 203 CG1 VAL A 15 4.862 -6.683 -8.966 1.00 1.26 C ATOM 204 CG2 VAL A 15 6.401 -8.032 -7.521 1.00 1.90 C ATOM 0 H VAL A 15 9.050 -6.250 -8.343 1.00 1.92 H new ATOM 0 HA VAL A 15 7.037 -7.396 -10.239 1.00 1.56 H new ATOM 0 HB VAL A 15 6.399 -5.898 -7.655 1.00 1.54 H new ATOM 0 HG11 VAL A 15 4.105 -6.730 -8.183 1.00 1.26 H new ATOM 0 HG12 VAL A 15 4.751 -5.753 -9.523 1.00 1.26 H new ATOM 0 HG13 VAL A 15 4.737 -7.528 -9.643 1.00 1.26 H new ATOM 0 HG21 VAL A 15 5.655 -8.052 -6.727 1.00 1.90 H new ATOM 0 HG22 VAL A 15 6.258 -8.892 -8.175 1.00 1.90 H new ATOM 0 HG23 VAL A 15 7.398 -8.071 -7.083 1.00 1.90 H new ATOM 214 N LEU A 16 8.125 -4.431 -9.495 1.00 1.51 N ATOM 215 CA LEU A 16 8.212 -3.025 -9.969 1.00 1.37 C ATOM 216 C LEU A 16 9.106 -3.024 -11.176 1.00 1.56 C ATOM 217 O LEU A 16 8.953 -2.244 -12.094 1.00 1.52 O ATOM 218 CB LEU A 16 8.891 -2.157 -8.896 1.00 1.56 C ATOM 219 CG LEU A 16 7.904 -1.862 -7.779 1.00 1.48 C ATOM 220 CD1 LEU A 16 8.664 -1.657 -6.468 1.00 1.78 C ATOM 221 CD2 LEU A 16 7.137 -0.588 -8.122 1.00 1.22 C ATOM 0 H LEU A 16 8.767 -4.674 -8.741 1.00 1.51 H new ATOM 0 HA LEU A 16 7.217 -2.637 -10.186 1.00 1.37 H new ATOM 0 HB2 LEU A 16 9.765 -2.672 -8.496 1.00 1.56 H new ATOM 0 HB3 LEU A 16 9.245 -1.225 -9.338 1.00 1.56 H new ATOM 0 HG LEU A 16 7.211 -2.696 -7.669 1.00 1.48 H new ATOM 0 HD11 LEU A 16 7.956 -1.445 -5.666 1.00 1.78 H new ATOM 0 HD12 LEU A 16 9.225 -2.560 -6.228 1.00 1.78 H new ATOM 0 HD13 LEU A 16 9.353 -0.819 -6.574 1.00 1.78 H new ATOM 0 HD21 LEU A 16 6.425 -0.367 -7.327 1.00 1.22 H new ATOM 0 HD22 LEU A 16 7.837 0.242 -8.224 1.00 1.22 H new ATOM 0 HD23 LEU A 16 6.600 -0.728 -9.060 1.00 1.22 H new ATOM 233 N LEU A 17 10.042 -3.920 -11.126 1.00 1.84 N ATOM 234 CA LEU A 17 10.991 -4.047 -12.230 1.00 2.09 C ATOM 235 C LEU A 17 10.227 -4.315 -13.503 1.00 1.94 C ATOM 236 O LEU A 17 10.752 -4.223 -14.592 1.00 2.12 O ATOM 237 CB LEU A 17 11.855 -5.245 -11.870 1.00 2.35 C ATOM 238 CG LEU A 17 13.117 -4.745 -11.198 1.00 2.63 C ATOM 239 CD1 LEU A 17 13.884 -5.939 -10.629 1.00 2.88 C ATOM 240 CD2 LEU A 17 14.006 -3.998 -12.202 1.00 2.81 C ATOM 0 H LEU A 17 10.183 -4.572 -10.355 1.00 1.84 H new ATOM 0 HA LEU A 17 11.591 -3.150 -12.382 1.00 2.09 H new ATOM 0 HB2 LEU A 17 11.313 -5.917 -11.205 1.00 2.35 H new ATOM 0 HB3 LEU A 17 12.103 -5.815 -12.765 1.00 2.35 H new ATOM 0 HG LEU A 17 12.844 -4.057 -10.398 1.00 2.63 H new ATOM 0 HD11 LEU A 17 14.795 -5.588 -10.143 1.00 2.88 H new ATOM 0 HD12 LEU A 17 13.261 -6.458 -9.901 1.00 2.88 H new ATOM 0 HD13 LEU A 17 14.144 -6.623 -11.437 1.00 2.88 H new ATOM 0 HD21 LEU A 17 14.907 -3.647 -11.699 1.00 2.81 H new ATOM 0 HD22 LEU A 17 14.282 -4.670 -13.014 1.00 2.81 H new ATOM 0 HD23 LEU A 17 13.461 -3.145 -12.607 1.00 2.81 H new ATOM 252 N SER A 18 8.989 -4.645 -13.315 1.00 1.64 N ATOM 253 CA SER A 18 8.115 -4.937 -14.475 1.00 1.51 C ATOM 254 C SER A 18 7.292 -3.713 -14.874 1.00 1.38 C ATOM 255 O SER A 18 6.797 -3.638 -15.981 1.00 1.45 O ATOM 256 CB SER A 18 7.152 -6.049 -14.072 1.00 1.24 C ATOM 257 OG SER A 18 6.121 -5.969 -15.042 1.00 2.69 O ATOM 0 H SER A 18 8.541 -4.726 -12.402 1.00 1.64 H new ATOM 0 HA SER A 18 8.739 -5.226 -15.321 1.00 1.51 H new ATOM 0 HB2 SER A 18 7.639 -7.024 -14.085 1.00 1.24 H new ATOM 0 HB3 SER A 18 6.766 -5.898 -13.064 1.00 1.24 H new ATOM 0 HG SER A 18 5.447 -6.657 -14.861 1.00 2.69 H new ATOM 263 N TYR A 19 7.146 -2.775 -13.972 1.00 1.24 N ATOM 264 CA TYR A 19 6.349 -1.574 -14.326 1.00 1.19 C ATOM 265 C TYR A 19 7.122 -0.705 -15.297 1.00 1.50 C ATOM 266 O TYR A 19 6.552 0.079 -16.031 1.00 1.60 O ATOM 267 CB TYR A 19 6.094 -0.744 -13.068 1.00 0.98 C ATOM 268 CG TYR A 19 4.844 -1.250 -12.364 1.00 0.54 C ATOM 269 CD1 TYR A 19 4.731 -2.576 -12.028 1.00 0.39 C ATOM 270 CD2 TYR A 19 3.801 -0.390 -12.071 1.00 0.51 C ATOM 271 CE1 TYR A 19 3.598 -3.044 -11.411 1.00 0.16 C ATOM 272 CE2 TYR A 19 2.664 -0.859 -11.458 1.00 0.56 C ATOM 273 CZ TYR A 19 2.551 -2.191 -11.118 1.00 0.47 C ATOM 274 OH TYR A 19 1.411 -2.665 -10.501 1.00 0.88 O ATOM 0 H TYR A 19 7.536 -2.791 -13.029 1.00 1.24 H new ATOM 0 HA TYR A 19 5.411 -1.902 -14.774 1.00 1.19 H new ATOM 0 HB2 TYR A 19 6.951 -0.809 -12.398 1.00 0.98 H new ATOM 0 HB3 TYR A 19 5.974 0.307 -13.332 1.00 0.98 H new ATOM 0 HD1 TYR A 19 5.540 -3.256 -12.251 1.00 0.39 H new ATOM 0 HD2 TYR A 19 3.881 0.657 -12.326 1.00 0.51 H new ATOM 0 HE1 TYR A 19 3.524 -4.090 -11.152 1.00 0.16 H new ATOM 0 HE2 TYR A 19 1.853 -0.180 -11.241 1.00 0.56 H new ATOM 0 HH TYR A 19 0.779 -1.927 -10.370 1.00 0.88 H new ATOM 284 N CYS A 20 8.416 -0.860 -15.281 1.00 1.68 N ATOM 285 CA CYS A 20 9.249 -0.046 -16.197 1.00 1.97 C ATOM 286 C CYS A 20 9.496 -0.780 -17.513 1.00 2.15 C ATOM 287 O CYS A 20 10.454 -1.537 -17.536 1.00 1.47 O ATOM 288 CB CYS A 20 10.594 0.223 -15.514 1.00 2.11 C ATOM 289 SG CYS A 20 10.747 1.754 -14.557 1.00 2.01 S ATOM 290 OXT CYS A 20 8.711 -0.549 -18.419 1.00 3.39 O ATOM 0 H CYS A 20 8.925 -1.508 -14.680 1.00 1.68 H new ATOM 0 HA CYS A 20 8.728 0.886 -16.417 1.00 1.97 H new ATOM 0 HB2 CYS A 20 10.808 -0.614 -14.849 1.00 2.11 H new ATOM 0 HB3 CYS A 20 11.368 0.226 -16.282 1.00 2.11 H new TER 295 CYS A 20 HETATM 296 N PCA B -2 -5.409 -5.557 14.811 1.00 7.00 N HETATM 297 CA PCA B -2 -5.639 -6.635 13.808 1.00 7.30 C HETATM 298 CB PCA B -2 -7.166 -6.695 13.631 1.00 7.61 C HETATM 299 CG PCA B -2 -7.734 -5.638 14.586 1.00 7.63 C HETATM 300 CD PCA B -2 -6.509 -5.032 15.255 1.00 7.24 C HETATM 301 OE PCA B -2 -6.577 -4.164 16.104 1.00 7.30 O HETATM 302 C PCA B -2 -4.979 -6.310 12.471 1.00 7.79 C HETATM 303 O PCA B -2 -4.926 -7.139 11.583 1.00 8.30 O HETATM 0 H2 PCA B -2 -5.872 -5.812 15.707 1.00 7.00 H new HETATM 0 HA PCA B -2 -5.212 -7.580 14.143 1.00 7.30 H new HETATM 0 HB2 PCA B -2 -7.450 -6.484 12.600 1.00 7.61 H new HETATM 0 HB3 PCA B -2 -7.550 -7.687 13.871 1.00 7.61 H new HETATM 0 HG2 PCA B -2 -8.306 -4.883 14.047 1.00 7.63 H new HETATM 0 HG3 PCA B -2 -8.406 -6.085 15.319 1.00 7.63 H new ATOM 310 N GLN B -1 -4.499 -5.105 12.351 1.00 7.74 N ATOM 311 CA GLN B -1 -3.841 -4.705 11.090 1.00 8.26 C ATOM 312 C GLN B -1 -2.344 -5.023 11.192 1.00 7.19 C ATOM 313 O GLN B -1 -1.790 -4.996 12.275 1.00 7.74 O ATOM 314 CB GLN B -1 -4.017 -3.190 10.910 1.00 9.57 C ATOM 315 CG GLN B -1 -5.093 -2.684 11.871 1.00 11.04 C ATOM 316 CD GLN B -1 -5.436 -1.234 11.527 1.00 11.49 C ATOM 317 OE1 GLN B -1 -5.019 -0.310 12.200 1.00 10.74 O ATOM 318 NE2 GLN B -1 -6.186 -0.987 10.488 1.00 13.00 N ATOM 0 H GLN B -1 -4.536 -4.385 13.073 1.00 7.74 H new ATOM 0 HA GLN B -1 -4.278 -5.239 10.246 1.00 8.26 H new ATOM 0 HB2 GLN B -1 -3.074 -2.678 11.101 1.00 9.57 H new ATOM 0 HB3 GLN B -1 -4.298 -2.966 9.881 1.00 9.57 H new ATOM 0 HG2 GLN B -1 -5.984 -3.308 11.799 1.00 11.04 H new ATOM 0 HG3 GLN B -1 -4.739 -2.752 12.900 1.00 11.04 H new ATOM 0 HE21 GLN B -1 -6.539 -1.757 9.919 1.00 13.00 H new ATOM 0 HE22 GLN B -1 -6.419 -0.024 10.245 1.00 13.00 H new ATOM 327 N PRO B 0 -1.699 -5.306 10.082 1.00 5.80 N ATOM 328 CA PRO B 0 -0.264 -5.619 10.101 1.00 4.98 C ATOM 329 C PRO B 0 0.572 -4.389 10.412 1.00 6.12 C ATOM 330 O PRO B 0 1.779 -4.411 10.281 1.00 5.39 O ATOM 331 CB PRO B 0 0.052 -6.053 8.670 1.00 3.47 C ATOM 332 CG PRO B 0 -1.142 -5.612 7.789 1.00 3.47 C ATOM 333 CD PRO B 0 -2.317 -5.330 8.741 1.00 5.20 C ATOM 0 HA PRO B 0 -0.040 -6.370 10.858 1.00 4.98 H new ATOM 0 HB2 PRO B 0 0.978 -5.593 8.323 1.00 3.47 H new ATOM 0 HB3 PRO B 0 0.193 -7.133 8.617 1.00 3.47 H new ATOM 0 HG2 PRO B 0 -0.889 -4.722 7.213 1.00 3.47 H new ATOM 0 HG3 PRO B 0 -1.403 -6.392 7.073 1.00 3.47 H new ATOM 0 HD2 PRO B 0 -2.800 -4.381 8.508 1.00 5.20 H new ATOM 0 HD3 PRO B 0 -3.082 -6.103 8.669 1.00 5.20 H new ATOM 341 N GLN B 1 -0.076 -3.338 10.808 1.00 8.16 N ATOM 342 CA GLN B 1 0.694 -2.111 11.119 1.00 9.70 C ATOM 343 C GLN B 1 1.654 -1.814 9.972 1.00 8.48 C ATOM 344 O GLN B 1 2.829 -1.596 10.186 1.00 8.54 O ATOM 345 CB GLN B 1 1.508 -2.357 12.388 1.00 11.03 C ATOM 346 CG GLN B 1 0.637 -3.096 13.403 1.00 11.42 C ATOM 347 CD GLN B 1 1.307 -3.027 14.779 1.00 11.63 C ATOM 348 OE1 GLN B 1 2.169 -3.821 15.100 1.00 11.35 O ATOM 349 NE2 GLN B 1 0.942 -2.097 15.618 1.00 12.23 N ATOM 0 H GLN B 1 -1.087 -3.273 10.929 1.00 8.16 H new ATOM 0 HA GLN B 1 0.014 -1.271 11.258 1.00 9.70 H new ATOM 0 HB2 GLN B 1 2.397 -2.944 12.157 1.00 11.03 H new ATOM 0 HB3 GLN B 1 1.851 -1.410 12.805 1.00 11.03 H new ATOM 0 HG2 GLN B 1 -0.356 -2.647 13.445 1.00 11.42 H new ATOM 0 HG3 GLN B 1 0.505 -4.135 13.100 1.00 11.42 H new ATOM 0 HE21 GLN B 1 0.219 -1.428 15.354 1.00 12.23 H new ATOM 0 HE22 GLN B 1 1.380 -2.039 16.538 1.00 12.23 H new ATOM 358 N ALA B 2 1.117 -1.825 8.781 1.00 7.44 N ATOM 359 CA ALA B 2 1.937 -1.553 7.566 1.00 6.22 C ATOM 360 C ALA B 2 2.739 -2.785 7.148 1.00 4.55 C ATOM 361 O ALA B 2 3.713 -3.143 7.782 1.00 5.62 O ATOM 362 CB ALA B 2 2.912 -0.410 7.861 1.00 7.87 C ATOM 0 H ALA B 2 0.132 -2.014 8.597 1.00 7.44 H new ATOM 0 HA ALA B 2 1.261 -1.285 6.754 1.00 6.22 H new ATOM 0 HB1 ALA B 2 3.514 -0.207 6.975 1.00 7.87 H new ATOM 0 HB2 ALA B 2 2.352 0.485 8.132 1.00 7.87 H new ATOM 0 HB3 ALA B 2 3.565 -0.693 8.687 1.00 7.87 H new ATOM 368 N VAL B 3 2.307 -3.399 6.077 1.00 2.76 N ATOM 369 CA VAL B 3 3.011 -4.617 5.573 1.00 2.58 C ATOM 370 C VAL B 3 3.716 -4.317 4.270 1.00 2.84 C ATOM 371 O VAL B 3 4.802 -4.787 4.005 1.00 4.92 O ATOM 372 CB VAL B 3 1.967 -5.704 5.292 1.00 1.69 C ATOM 373 CG1 VAL B 3 1.054 -5.242 4.146 1.00 1.79 C ATOM 374 CG2 VAL B 3 2.687 -7.007 4.909 1.00 3.78 C ATOM 0 H VAL B 3 1.497 -3.110 5.529 1.00 2.76 H new ATOM 0 HA VAL B 3 3.735 -4.939 6.321 1.00 2.58 H new ATOM 0 HB VAL B 3 1.360 -5.881 6.180 1.00 1.69 H new ATOM 0 HG11 VAL B 3 0.309 -6.011 3.941 1.00 1.79 H new ATOM 0 HG12 VAL B 3 0.552 -4.317 4.431 1.00 1.79 H new ATOM 0 HG13 VAL B 3 1.652 -5.069 3.251 1.00 1.79 H new ATOM 0 HG21 VAL B 3 1.950 -7.784 4.708 1.00 3.78 H new ATOM 0 HG22 VAL B 3 3.291 -6.840 4.017 1.00 3.78 H new ATOM 0 HG23 VAL B 3 3.331 -7.322 5.730 1.00 3.78 H new ATOM 384 N HIS B 4 3.065 -3.531 3.494 1.00 2.02 N ATOM 385 CA HIS B 4 3.616 -3.148 2.190 1.00 3.88 C ATOM 386 C HIS B 4 4.920 -2.367 2.372 1.00 4.08 C ATOM 387 O HIS B 4 5.772 -2.779 3.129 1.00 6.15 O ATOM 388 CB HIS B 4 2.535 -2.293 1.523 1.00 4.53 C ATOM 389 CG HIS B 4 1.916 -1.386 2.593 1.00 3.69 C ATOM 390 ND1 HIS B 4 0.679 -1.131 2.708 1.00 5.42 N ATOM 391 CD2 HIS B 4 2.517 -0.714 3.644 1.00 2.74 C ATOM 392 CE1 HIS B 4 0.466 -0.377 3.719 1.00 5.93 C ATOM 393 NE2 HIS B 4 1.582 -0.067 4.358 1.00 4.84 N ATOM 0 H HIS B 4 2.154 -3.128 3.711 1.00 2.02 H new ATOM 0 HA HIS B 4 3.863 -4.014 1.576 1.00 3.88 H new ATOM 0 HB2 HIS B 4 2.965 -1.695 0.720 1.00 4.53 H new ATOM 0 HB3 HIS B 4 1.771 -2.928 1.074 1.00 4.53 H new ATOM 0 HD1 HIS B 4 -0.046 -1.479 2.081 1.00 5.42 H new ATOM 0 HD2 HIS B 4 3.576 -0.711 3.857 1.00 2.74 H new ATOM 0 HE1 HIS B 4 -0.513 -0.033 4.017 1.00 5.93 H new ATOM 401 N THR B 5 5.033 -1.259 1.690 1.00 2.54 N ATOM 402 CA THR B 5 6.259 -0.418 1.788 1.00 3.60 C ATOM 403 C THR B 5 6.285 0.635 0.674 1.00 3.86 C ATOM 404 O THR B 5 7.214 0.696 -0.107 1.00 5.43 O ATOM 405 CB THR B 5 7.493 -1.328 1.654 1.00 6.02 C ATOM 406 OG1 THR B 5 8.565 -0.468 1.315 1.00 7.97 O ATOM 407 CG2 THR B 5 7.386 -2.301 0.455 1.00 5.45 C ATOM 0 H THR B 5 4.317 -0.897 1.060 1.00 2.54 H new ATOM 0 HA THR B 5 6.264 0.095 2.750 1.00 3.60 H new ATOM 0 HB THR B 5 7.606 -1.896 2.577 1.00 6.02 H new ATOM 0 HG1 THR B 5 8.460 -0.163 0.390 1.00 7.97 H new ATOM 0 HG21 THR B 5 8.282 -2.919 0.407 1.00 5.45 H new ATOM 0 HG22 THR B 5 6.511 -2.939 0.581 1.00 5.45 H new ATOM 0 HG23 THR B 5 7.289 -1.731 -0.469 1.00 5.45 H new ATOM 415 N TYR B 6 5.272 1.468 0.641 1.00 2.99 N ATOM 416 CA TYR B 6 5.221 2.518 -0.415 1.00 3.18 C ATOM 417 C TYR B 6 4.212 3.632 -0.078 1.00 3.18 C ATOM 418 O TYR B 6 4.418 4.422 0.824 1.00 4.59 O ATOM 419 CB TYR B 6 4.717 1.854 -1.690 1.00 3.19 C ATOM 420 CG TYR B 6 5.618 0.703 -2.090 1.00 3.45 C ATOM 421 CD1 TYR B 6 6.763 0.925 -2.814 1.00 2.74 C ATOM 422 CD2 TYR B 6 5.252 -0.586 -1.788 1.00 4.76 C ATOM 423 CE1 TYR B 6 7.528 -0.132 -3.245 1.00 3.10 C ATOM 424 CE2 TYR B 6 6.009 -1.644 -2.217 1.00 5.14 C ATOM 425 CZ TYR B 6 7.162 -1.428 -2.949 1.00 4.21 C ATOM 426 OH TYR B 6 7.930 -2.490 -3.383 1.00 4.72 O ATOM 0 H TYR B 6 4.488 1.464 1.294 1.00 2.99 H new ATOM 0 HA TYR B 6 6.215 2.954 -0.510 1.00 3.18 H new ATOM 0 HB2 TYR B 6 3.701 1.490 -1.539 1.00 3.19 H new ATOM 0 HB3 TYR B 6 4.677 2.587 -2.496 1.00 3.19 H new ATOM 0 HD1 TYR B 6 7.064 1.936 -3.046 1.00 2.74 H new ATOM 0 HD2 TYR B 6 4.360 -0.767 -1.207 1.00 4.76 H new ATOM 0 HE1 TYR B 6 8.423 0.054 -3.820 1.00 3.10 H new ATOM 0 HE2 TYR B 6 5.703 -2.653 -1.982 1.00 5.14 H new ATOM 0 HH TYR B 6 7.466 -2.953 -4.112 1.00 4.72 H new ATOM 436 N CYS B 7 3.146 3.660 -0.865 1.00 2.95 N ATOM 437 CA CYS B 7 2.041 4.655 -0.718 1.00 3.07 C ATOM 438 C CYS B 7 2.433 6.068 -1.151 1.00 3.23 C ATOM 439 O CYS B 7 3.010 6.826 -0.399 1.00 3.82 O ATOM 440 CB CYS B 7 1.503 4.664 0.728 1.00 4.08 C ATOM 441 SG CYS B 7 -0.111 3.877 0.974 1.00 2.36 S ATOM 0 H CYS B 7 3.003 3.002 -1.631 1.00 2.95 H new ATOM 0 HA CYS B 7 1.251 4.333 -1.396 1.00 3.07 H new ATOM 0 HB2 CYS B 7 2.230 4.166 1.369 1.00 4.08 H new ATOM 0 HB3 CYS B 7 1.437 5.699 1.065 1.00 4.08 H new ATOM 446 N GLY B 8 2.081 6.382 -2.378 1.00 2.77 N ATOM 447 CA GLY B 8 2.387 7.725 -2.952 1.00 2.83 C ATOM 448 C GLY B 8 3.871 8.081 -2.869 1.00 2.68 C ATOM 449 O GLY B 8 4.524 7.791 -1.889 1.00 2.77 O ATOM 0 H GLY B 8 1.588 5.752 -3.011 1.00 2.77 H new ATOM 0 HA2 GLY B 8 2.070 7.750 -3.995 1.00 2.83 H new ATOM 0 HA3 GLY B 8 1.807 8.482 -2.424 1.00 2.83 H new ATOM 453 N ARG B 9 4.346 8.709 -3.924 1.00 2.46 N ATOM 454 CA ARG B 9 5.782 9.135 -4.012 1.00 2.25 C ATOM 455 C ARG B 9 6.743 7.967 -4.096 1.00 1.98 C ATOM 456 O ARG B 9 7.514 7.862 -5.029 1.00 1.56 O ATOM 457 CB ARG B 9 6.147 9.922 -2.773 1.00 2.77 C ATOM 458 CG ARG B 9 7.506 10.572 -2.988 1.00 2.58 C ATOM 459 CD ARG B 9 7.763 11.519 -1.827 1.00 2.18 C ATOM 460 NE ARG B 9 7.583 12.924 -2.291 1.00 2.58 N ATOM 461 CZ ARG B 9 8.233 13.883 -1.690 1.00 2.97 C ATOM 462 NH1 ARG B 9 8.002 14.106 -0.424 1.00 3.10 N ATOM 463 NH2 ARG B 9 9.093 14.585 -2.373 1.00 3.27 N ATOM 0 H ARG B 9 3.786 8.948 -4.743 1.00 2.46 H new ATOM 0 HA ARG B 9 5.872 9.727 -4.923 1.00 2.25 H new ATOM 0 HB2 ARG B 9 5.392 10.683 -2.573 1.00 2.77 H new ATOM 0 HB3 ARG B 9 6.176 9.265 -1.904 1.00 2.77 H new ATOM 0 HG2 ARG B 9 8.287 9.814 -3.041 1.00 2.58 H new ATOM 0 HG3 ARG B 9 7.524 11.114 -3.933 1.00 2.58 H new ATOM 0 HD2 ARG B 9 7.077 11.303 -1.008 1.00 2.18 H new ATOM 0 HD3 ARG B 9 8.773 11.377 -1.443 1.00 2.18 H new ATOM 0 HE ARG B 9 6.959 13.134 -3.070 1.00 2.58 H new ATOM 0 HH11 ARG B 9 7.323 13.535 0.079 1.00 3.10 H new ATOM 0 HH12 ARG B 9 8.501 14.851 0.062 1.00 3.10 H new ATOM 0 HH21 ARG B 9 9.249 14.381 -3.360 1.00 3.27 H new ATOM 0 HH22 ARG B 9 9.610 15.339 -1.920 1.00 3.27 H new ATOM 477 N HIS B 10 6.696 7.117 -3.113 1.00 2.33 N ATOM 478 CA HIS B 10 7.600 5.950 -3.124 1.00 2.35 C ATOM 479 C HIS B 10 7.292 5.060 -4.318 1.00 1.89 C ATOM 480 O HIS B 10 7.771 3.950 -4.426 1.00 2.04 O ATOM 481 CB HIS B 10 7.431 5.223 -1.793 1.00 2.85 C ATOM 482 CG HIS B 10 7.913 6.195 -0.715 1.00 3.23 C ATOM 483 ND1 HIS B 10 9.122 6.538 -0.536 1.00 3.69 N ATOM 484 CD2 HIS B 10 7.190 6.965 0.179 1.00 3.19 C ATOM 485 CE1 HIS B 10 9.206 7.441 0.369 1.00 3.93 C ATOM 486 NE2 HIS B 10 8.023 7.757 0.870 1.00 3.65 N ATOM 0 H HIS B 10 6.073 7.183 -2.308 1.00 2.33 H new ATOM 0 HA HIS B 10 8.641 6.255 -3.230 1.00 2.35 H new ATOM 0 HB2 HIS B 10 6.390 4.945 -1.630 1.00 2.85 H new ATOM 0 HB3 HIS B 10 8.013 4.302 -1.775 1.00 2.85 H new ATOM 0 HD2 HIS B 10 6.117 6.933 0.302 1.00 3.19 H new ATOM 0 HE1 HIS B 10 10.135 7.892 0.686 1.00 3.93 H new ATOM 0 HE2 HIS B 10 7.800 8.434 1.600 1.00 3.65 H new ATOM 494 N LEU B 11 6.453 5.579 -5.172 1.00 1.45 N ATOM 495 CA LEU B 11 6.061 4.851 -6.388 1.00 0.91 C ATOM 496 C LEU B 11 6.580 5.658 -7.561 1.00 0.55 C ATOM 497 O LEU B 11 6.806 5.131 -8.632 1.00 0.71 O ATOM 498 CB LEU B 11 4.526 4.779 -6.489 1.00 0.65 C ATOM 499 CG LEU B 11 3.915 3.906 -5.374 1.00 0.68 C ATOM 500 CD1 LEU B 11 4.758 2.641 -5.139 1.00 0.80 C ATOM 501 CD2 LEU B 11 3.814 4.703 -4.065 1.00 0.54 C ATOM 0 H LEU B 11 6.020 6.496 -5.066 1.00 1.45 H new ATOM 0 HA LEU B 11 6.462 3.837 -6.375 1.00 0.91 H new ATOM 0 HB2 LEU B 11 4.111 5.785 -6.430 1.00 0.65 H new ATOM 0 HB3 LEU B 11 4.245 4.375 -7.461 1.00 0.65 H new ATOM 0 HG LEU B 11 2.917 3.608 -5.695 1.00 0.68 H new ATOM 0 HD11 LEU B 11 4.305 2.044 -4.348 1.00 0.80 H new ATOM 0 HD12 LEU B 11 4.799 2.056 -6.057 1.00 0.80 H new ATOM 0 HD13 LEU B 11 5.768 2.926 -4.845 1.00 0.80 H new ATOM 0 HD21 LEU B 11 3.381 4.073 -3.288 1.00 0.54 H new ATOM 0 HD22 LEU B 11 4.809 5.026 -3.758 1.00 0.54 H new ATOM 0 HD23 LEU B 11 3.181 5.577 -4.219 1.00 0.54 H new ATOM 513 N ALA B 12 6.763 6.938 -7.328 1.00 0.64 N ATOM 514 CA ALA B 12 7.274 7.789 -8.427 1.00 0.38 C ATOM 515 C ALA B 12 8.797 7.808 -8.381 1.00 0.22 C ATOM 516 O ALA B 12 9.457 7.468 -9.342 1.00 0.82 O ATOM 517 CB ALA B 12 6.750 9.218 -8.236 1.00 0.85 C ATOM 0 H ALA B 12 6.583 7.412 -6.443 1.00 0.64 H new ATOM 0 HA ALA B 12 6.939 7.394 -9.386 1.00 0.38 H new ATOM 0 HB1 ALA B 12 7.121 9.852 -9.041 1.00 0.85 H new ATOM 0 HB2 ALA B 12 5.660 9.211 -8.253 1.00 0.85 H new ATOM 0 HB3 ALA B 12 7.096 9.607 -7.278 1.00 0.85 H new ATOM 523 N ARG B 13 9.320 8.198 -7.252 1.00 0.56 N ATOM 524 CA ARG B 13 10.796 8.246 -7.108 1.00 0.92 C ATOM 525 C ARG B 13 11.362 6.833 -7.247 1.00 1.17 C ATOM 526 O ARG B 13 12.520 6.649 -7.559 1.00 1.47 O ATOM 527 CB ARG B 13 11.101 8.828 -5.703 1.00 1.11 C ATOM 528 CG ARG B 13 12.485 8.393 -5.176 1.00 1.18 C ATOM 529 CD ARG B 13 13.593 8.874 -6.119 1.00 1.22 C ATOM 530 NE ARG B 13 14.564 9.691 -5.337 1.00 1.31 N ATOM 531 CZ ARG B 13 15.732 9.191 -5.039 1.00 1.56 C ATOM 532 NH1 ARG B 13 15.797 7.967 -4.586 1.00 2.17 N ATOM 533 NH2 ARG B 13 16.798 9.923 -5.219 1.00 3.10 N ATOM 0 H ARG B 13 8.790 8.484 -6.429 1.00 0.56 H new ATOM 0 HA ARG B 13 11.254 8.869 -7.877 1.00 0.92 H new ATOM 0 HB2 ARG B 13 11.057 9.916 -5.746 1.00 1.11 H new ATOM 0 HB3 ARG B 13 10.330 8.505 -5.003 1.00 1.11 H new ATOM 0 HG2 ARG B 13 12.646 8.801 -4.178 1.00 1.18 H new ATOM 0 HG3 ARG B 13 12.522 7.307 -5.086 1.00 1.18 H new ATOM 0 HD2 ARG B 13 14.097 8.022 -6.575 1.00 1.22 H new ATOM 0 HD3 ARG B 13 13.169 9.465 -6.930 1.00 1.22 H new ATOM 0 HE ARG B 13 14.317 10.634 -5.037 1.00 1.31 H new ATOM 0 HH11 ARG B 13 14.944 7.420 -4.471 1.00 2.17 H new ATOM 0 HH12 ARG B 13 16.701 7.559 -4.348 1.00 2.17 H new ATOM 0 HH21 ARG B 13 16.710 10.870 -5.587 1.00 3.10 H new ATOM 0 HH22 ARG B 13 17.719 9.548 -4.991 1.00 3.10 H new ATOM 547 N THR B 14 10.517 5.859 -7.024 1.00 1.09 N ATOM 548 CA THR B 14 10.978 4.449 -7.135 1.00 1.36 C ATOM 549 C THR B 14 11.169 4.056 -8.598 1.00 1.35 C ATOM 550 O THR B 14 12.238 3.626 -8.985 1.00 1.80 O ATOM 551 CB THR B 14 9.920 3.544 -6.507 1.00 1.28 C ATOM 552 OG1 THR B 14 9.986 3.816 -5.119 1.00 1.81 O ATOM 553 CG2 THR B 14 10.318 2.070 -6.619 1.00 1.74 C ATOM 0 H THR B 14 9.536 5.981 -6.772 1.00 1.09 H new ATOM 0 HA THR B 14 11.933 4.342 -6.621 1.00 1.36 H new ATOM 0 HB THR B 14 8.956 3.716 -6.985 1.00 1.28 H new ATOM 0 HG1 THR B 14 9.158 3.519 -4.688 1.00 1.81 H new ATOM 0 HG21 THR B 14 9.546 1.449 -6.164 1.00 1.74 H new ATOM 0 HG22 THR B 14 10.427 1.801 -7.670 1.00 1.74 H new ATOM 0 HG23 THR B 14 11.265 1.909 -6.103 1.00 1.74 H new ATOM 561 N LEU B 15 10.137 4.205 -9.394 1.00 0.98 N ATOM 562 CA LEU B 15 10.288 3.836 -10.831 1.00 1.26 C ATOM 563 C LEU B 15 11.123 4.872 -11.541 1.00 1.75 C ATOM 564 O LEU B 15 11.192 4.898 -12.745 1.00 2.12 O ATOM 565 CB LEU B 15 8.909 3.764 -11.513 1.00 1.08 C ATOM 566 CG LEU B 15 8.028 2.677 -10.877 1.00 0.59 C ATOM 567 CD1 LEU B 15 6.896 2.327 -11.849 1.00 0.58 C ATOM 568 CD2 LEU B 15 8.844 1.406 -10.623 1.00 0.68 C ATOM 0 H LEU B 15 9.220 4.557 -9.118 1.00 0.98 H new ATOM 0 HA LEU B 15 10.774 2.862 -10.886 1.00 1.26 H new ATOM 0 HB2 LEU B 15 8.411 4.731 -11.435 1.00 1.08 H new ATOM 0 HB3 LEU B 15 9.037 3.556 -12.575 1.00 1.08 H new ATOM 0 HG LEU B 15 7.635 3.053 -9.932 1.00 0.59 H new ATOM 0 HD11 LEU B 15 6.264 1.556 -11.409 1.00 0.58 H new ATOM 0 HD12 LEU B 15 6.299 3.217 -12.047 1.00 0.58 H new ATOM 0 HD13 LEU B 15 7.320 1.959 -12.783 1.00 0.58 H new ATOM 0 HD21 LEU B 15 8.204 0.647 -10.172 1.00 0.68 H new ATOM 0 HD22 LEU B 15 9.240 1.033 -11.568 1.00 0.68 H new ATOM 0 HD23 LEU B 15 9.669 1.632 -9.948 1.00 0.68 H new ATOM 580 N ALA B 16 11.708 5.719 -10.763 1.00 1.77 N ATOM 581 CA ALA B 16 12.562 6.783 -11.337 1.00 2.22 C ATOM 582 C ALA B 16 13.997 6.408 -11.076 1.00 2.66 C ATOM 583 O ALA B 16 14.912 6.969 -11.642 1.00 3.11 O ATOM 584 CB ALA B 16 12.265 8.112 -10.641 1.00 1.95 C ATOM 0 H ALA B 16 11.633 5.723 -9.746 1.00 1.77 H new ATOM 0 HA ALA B 16 12.371 6.887 -12.405 1.00 2.22 H new ATOM 0 HB1 ALA B 16 12.895 8.894 -11.065 1.00 1.95 H new ATOM 0 HB2 ALA B 16 11.217 8.372 -10.786 1.00 1.95 H new ATOM 0 HB3 ALA B 16 12.471 8.018 -9.575 1.00 1.95 H new ATOM 590 N ASP B 17 14.142 5.474 -10.179 1.00 2.57 N ATOM 591 CA ASP B 17 15.489 4.995 -9.816 1.00 3.10 C ATOM 592 C ASP B 17 15.701 3.640 -10.463 1.00 3.38 C ATOM 593 O ASP B 17 16.817 3.196 -10.648 1.00 3.84 O ATOM 594 CB ASP B 17 15.574 4.858 -8.291 1.00 3.05 C ATOM 595 CG ASP B 17 15.831 6.235 -7.675 1.00 3.42 C ATOM 596 OD1 ASP B 17 15.740 7.190 -8.430 1.00 3.71 O ATOM 597 OD2 ASP B 17 16.104 6.255 -6.486 1.00 3.60 O ATOM 0 H ASP B 17 13.374 5.023 -9.682 1.00 2.57 H new ATOM 0 HA ASP B 17 16.252 5.694 -10.158 1.00 3.10 H new ATOM 0 HB2 ASP B 17 14.647 4.439 -7.899 1.00 3.05 H new ATOM 0 HB3 ASP B 17 16.375 4.170 -8.020 1.00 3.05 H new ATOM 602 N LEU B 18 14.606 3.000 -10.788 1.00 3.07 N ATOM 603 CA LEU B 18 14.709 1.672 -11.430 1.00 3.31 C ATOM 604 C LEU B 18 14.772 1.850 -12.931 1.00 3.58 C ATOM 605 O LEU B 18 15.623 1.286 -13.587 1.00 4.10 O ATOM 606 CB LEU B 18 13.483 0.854 -11.066 1.00 2.78 C ATOM 607 CG LEU B 18 13.602 0.447 -9.599 1.00 2.81 C ATOM 608 CD1 LEU B 18 12.210 0.349 -8.976 1.00 2.21 C ATOM 609 CD2 LEU B 18 14.298 -0.911 -9.522 1.00 3.33 C ATOM 0 H LEU B 18 13.657 3.342 -10.635 1.00 3.07 H new ATOM 0 HA LEU B 18 15.608 1.159 -11.088 1.00 3.31 H new ATOM 0 HB2 LEU B 18 12.576 1.436 -11.227 1.00 2.78 H new ATOM 0 HB3 LEU B 18 13.412 -0.029 -11.701 1.00 2.78 H new ATOM 0 HG LEU B 18 14.181 1.192 -9.053 1.00 2.81 H new ATOM 0 HD11 LEU B 18 12.299 0.058 -7.929 1.00 2.21 H new ATOM 0 HD12 LEU B 18 11.713 1.317 -9.043 1.00 2.21 H new ATOM 0 HD13 LEU B 18 11.624 -0.398 -9.511 1.00 2.21 H new ATOM 0 HD21 LEU B 18 14.390 -1.214 -8.479 1.00 3.33 H new ATOM 0 HD22 LEU B 18 13.711 -1.652 -10.065 1.00 3.33 H new ATOM 0 HD23 LEU B 18 15.290 -0.837 -9.967 1.00 3.33 H new ATOM 621 N CYS B 19 13.863 2.630 -13.465 1.00 3.32 N ATOM 622 CA CYS B 19 13.898 2.837 -14.932 1.00 3.76 C ATOM 623 C CYS B 19 15.259 3.430 -15.231 1.00 4.31 C ATOM 624 O CYS B 19 15.725 3.473 -16.353 1.00 4.78 O ATOM 625 CB CYS B 19 12.806 3.837 -15.316 1.00 3.56 C ATOM 626 SG CYS B 19 11.247 3.156 -15.928 1.00 3.43 S ATOM 0 H CYS B 19 13.122 3.116 -12.960 1.00 3.32 H new ATOM 0 HA CYS B 19 13.733 1.912 -15.485 1.00 3.76 H new ATOM 0 HB2 CYS B 19 12.587 4.452 -14.443 1.00 3.56 H new ATOM 0 HB3 CYS B 19 13.209 4.501 -16.081 1.00 3.56 H new ATOM 631 N TRP B 20 15.855 3.873 -14.160 1.00 4.23 N ATOM 632 CA TRP B 20 17.190 4.486 -14.212 1.00 4.71 C ATOM 633 C TRP B 20 18.233 3.383 -14.300 1.00 5.28 C ATOM 634 O TRP B 20 19.172 3.477 -15.060 1.00 5.91 O ATOM 635 CB TRP B 20 17.366 5.246 -12.891 1.00 4.28 C ATOM 636 CG TRP B 20 18.148 6.543 -13.111 1.00 4.30 C ATOM 637 CD1 TRP B 20 17.612 7.691 -13.564 1.00 4.09 C ATOM 638 CD2 TRP B 20 19.456 6.707 -12.885 1.00 4.58 C ATOM 639 NE1 TRP B 20 18.647 8.530 -13.600 1.00 4.22 N ATOM 640 CE2 TRP B 20 19.831 8.003 -13.195 1.00 4.50 C ATOM 641 CE3 TRP B 20 20.407 5.819 -12.410 1.00 4.94 C ATOM 642 CZ2 TRP B 20 21.142 8.405 -13.036 1.00 4.75 C ATOM 643 CZ3 TRP B 20 21.717 6.225 -12.251 1.00 5.23 C ATOM 644 CH2 TRP B 20 22.084 7.516 -12.563 1.00 5.11 C ATOM 0 H TRP B 20 15.449 3.829 -13.225 1.00 4.23 H new ATOM 0 HA TRP B 20 17.300 5.148 -15.071 1.00 4.71 H new ATOM 0 HB2 TRP B 20 16.389 5.473 -12.464 1.00 4.28 H new ATOM 0 HB3 TRP B 20 17.890 4.617 -12.171 1.00 4.28 H new ATOM 0 HD1 TRP B 20 16.585 7.887 -13.835 1.00 4.09 H new ATOM 0 HE1 TRP B 20 18.556 9.498 -13.909 1.00 4.22 H new ATOM 0 HE3 TRP B 20 20.123 4.807 -12.163 1.00 4.94 H new ATOM 0 HZ2 TRP B 20 21.430 9.416 -13.282 1.00 4.75 H new ATOM 0 HZ3 TRP B 20 22.456 5.529 -11.881 1.00 5.23 H new ATOM 0 HH2 TRP B 20 23.109 7.831 -12.437 1.00 5.11 H new ATOM 655 N GLU B 21 18.044 2.347 -13.519 1.00 5.09 N ATOM 656 CA GLU B 21 19.033 1.239 -13.569 1.00 5.70 C ATOM 657 C GLU B 21 18.679 0.290 -14.705 1.00 5.96 C ATOM 658 O GLU B 21 19.480 -0.529 -15.112 1.00 6.52 O ATOM 659 CB GLU B 21 19.000 0.464 -12.239 1.00 5.56 C ATOM 660 CG GLU B 21 19.764 1.247 -11.165 1.00 5.53 C ATOM 661 CD GLU B 21 20.020 0.338 -9.957 1.00 5.36 C ATOM 662 OE1 GLU B 21 19.101 -0.389 -9.620 1.00 5.93 O ATOM 663 OE2 GLU B 21 21.121 0.426 -9.439 1.00 4.75 O ATOM 0 H GLU B 21 17.268 2.226 -12.868 1.00 5.09 H new ATOM 0 HA GLU B 21 20.028 1.652 -13.733 1.00 5.70 H new ATOM 0 HB2 GLU B 21 17.968 0.308 -11.924 1.00 5.56 H new ATOM 0 HB3 GLU B 21 19.446 -0.522 -12.370 1.00 5.56 H new ATOM 0 HG2 GLU B 21 20.710 1.610 -11.568 1.00 5.53 H new ATOM 0 HG3 GLU B 21 19.190 2.122 -10.860 1.00 5.53 H new ATOM 670 N ALA B 22 17.481 0.428 -15.206 1.00 5.57 N ATOM 671 CA ALA B 22 17.051 -0.452 -16.319 1.00 5.81 C ATOM 672 C ALA B 22 17.747 -0.016 -17.600 1.00 6.35 C ATOM 673 O ALA B 22 17.754 -0.722 -18.588 1.00 6.69 O ATOM 674 CB ALA B 22 15.533 -0.305 -16.500 1.00 5.31 C ATOM 0 H ALA B 22 16.789 1.108 -14.892 1.00 5.57 H new ATOM 0 HA ALA B 22 17.307 -1.488 -16.097 1.00 5.81 H new ATOM 0 HB1 ALA B 22 15.200 -0.947 -17.316 1.00 5.31 H new ATOM 0 HB2 ALA B 22 15.027 -0.596 -15.580 1.00 5.31 H new ATOM 0 HB3 ALA B 22 15.293 0.732 -16.733 1.00 5.31 H new ATOM 680 N GLY B 23 18.317 1.158 -17.546 1.00 6.44 N ATOM 681 CA GLY B 23 19.028 1.692 -18.738 1.00 6.98 C ATOM 682 C GLY B 23 18.920 3.221 -18.797 1.00 6.84 C ATOM 683 O GLY B 23 18.092 3.751 -19.509 1.00 6.78 O ATOM 0 H GLY B 23 18.320 1.768 -16.728 1.00 6.44 H new ATOM 0 HA2 GLY B 23 20.077 1.398 -18.703 1.00 6.98 H new ATOM 0 HA3 GLY B 23 18.605 1.258 -19.644 1.00 6.98 H new ATOM 687 N VAL B 24 19.758 3.899 -18.043 1.00 6.83 N ATOM 688 CA VAL B 24 19.719 5.396 -18.044 1.00 6.69 C ATOM 689 C VAL B 24 19.692 5.976 -19.461 1.00 7.04 C ATOM 690 O VAL B 24 19.574 7.173 -19.633 1.00 6.83 O ATOM 691 CB VAL B 24 20.974 5.938 -17.339 1.00 6.82 C ATOM 692 CG1 VAL B 24 20.555 6.929 -16.251 1.00 5.72 C ATOM 693 CG2 VAL B 24 21.753 4.790 -16.697 1.00 6.92 C ATOM 0 H VAL B 24 20.461 3.482 -17.432 1.00 6.83 H new ATOM 0 HA VAL B 24 18.806 5.693 -17.528 1.00 6.69 H new ATOM 0 HB VAL B 24 21.607 6.436 -18.073 1.00 6.82 H new ATOM 0 HG11 VAL B 24 21.442 7.315 -15.749 1.00 5.72 H new ATOM 0 HG12 VAL B 24 20.006 7.755 -16.703 1.00 5.72 H new ATOM 0 HG13 VAL B 24 19.918 6.424 -15.525 1.00 5.72 H new ATOM 0 HG21 VAL B 24 22.640 5.185 -16.201 1.00 6.92 H new ATOM 0 HG22 VAL B 24 21.121 4.286 -15.965 1.00 6.92 H new ATOM 0 HG23 VAL B 24 22.054 4.079 -17.467 1.00 6.92 H new ATOM 703 N ASP B 25 19.809 5.119 -20.439 1.00 7.58 N ATOM 704 CA ASP B 25 19.794 5.587 -21.857 1.00 7.99 C ATOM 705 C ASP B 25 18.808 6.739 -22.054 1.00 7.79 C ATOM 706 O ASP B 25 17.713 6.608 -21.535 1.00 7.39 O ATOM 707 CB ASP B 25 19.351 4.413 -22.740 1.00 8.85 C ATOM 708 CG ASP B 25 19.866 4.628 -24.163 1.00 11.22 C ATOM 709 OD1 ASP B 25 21.077 4.651 -24.304 1.00 11.07 O ATOM 710 OD2 ASP B 25 19.020 4.758 -25.031 1.00 13.12 O ATOM 711 OXT ASP B 25 19.208 7.686 -22.712 1.00 8.66 O ATOM 0 H ASP B 25 19.915 4.112 -20.318 1.00 7.58 H new ATOM 0 HA ASP B 25 20.791 5.938 -22.122 1.00 7.99 H new ATOM 0 HB2 ASP B 25 19.737 3.476 -22.339 1.00 8.85 H new ATOM 0 HB3 ASP B 25 18.264 4.335 -22.742 1.00 8.85 H new TER 716 ASP B 25