USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 218 hydrogens (0 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 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ 169:sc= -0.0128 (180deg=-0.151) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 165:sc= -0.0154 (180deg=-0.212) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -159:sc= 0.497 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 175:sc=-0.00444 (180deg=-0.0482) USER MOD Single : A 53 THR OG1 : rot 15:sc= 1.17 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -165:sc= -0.0739 (180deg=-0.395) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.881 -0.452 -1.256 1.00 2.23 N ATOM 2 CA LYS A 30 -12.587 -0.004 -0.697 1.00 1.92 C ATOM 3 C LYS A 30 -11.791 0.738 -1.764 1.00 1.43 C ATOM 4 O LYS A 30 -11.341 0.138 -2.740 1.00 1.68 O ATOM 5 CB LYS A 30 -11.788 -1.205 -0.180 1.00 2.43 C ATOM 6 CG LYS A 30 -12.481 -1.962 0.943 1.00 3.14 C ATOM 7 CD LYS A 30 -11.694 -3.198 1.352 1.00 3.64 C ATOM 8 CE LYS A 30 -12.371 -3.954 2.488 1.00 4.48 C ATOM 9 NZ LYS A 30 -13.728 -4.433 2.115 1.00 5.09 N ATOM 0 HA LYS A 30 -12.777 0.671 0.137 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -11.602 -1.890 -1.007 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.816 -0.859 0.172 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -12.603 -1.305 1.805 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -13.481 -2.256 0.622 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -11.583 -3.859 0.492 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -10.690 -2.904 1.659 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -11.753 -4.805 2.774 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -12.444 -3.305 3.361 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -14.074 -5.094 2.839 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -14.376 -3.622 2.048 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -13.685 -4.918 1.196 1.00 5.09 H new ATOM 23 N PRO A 31 -11.615 2.061 -1.583 1.00 1.18 N ATOM 24 CA PRO A 31 -10.956 2.932 -2.567 1.00 1.26 C ATOM 25 C PRO A 31 -9.539 2.480 -2.913 1.00 1.06 C ATOM 26 O PRO A 31 -9.116 2.576 -4.066 1.00 1.47 O ATOM 27 CB PRO A 31 -10.930 4.309 -1.887 1.00 1.70 C ATOM 28 CG PRO A 31 -11.194 4.042 -0.444 1.00 1.85 C ATOM 29 CD PRO A 31 -12.061 2.820 -0.406 1.00 1.52 C ATOM 0 HA PRO A 31 -11.489 2.923 -3.518 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.966 4.798 -2.026 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -11.687 4.970 -2.309 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -10.264 3.878 0.100 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -11.693 4.890 0.026 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -11.921 2.255 0.515 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -13.119 3.074 -0.467 1.00 1.52 H new ATOM 37 N PHE A 32 -8.807 1.997 -1.917 1.00 0.64 N ATOM 38 CA PHE A 32 -7.454 1.512 -2.130 1.00 0.51 C ATOM 39 C PHE A 32 -7.278 0.162 -1.452 1.00 0.49 C ATOM 40 O PHE A 32 -7.029 0.081 -0.249 1.00 0.67 O ATOM 41 CB PHE A 32 -6.423 2.514 -1.599 1.00 0.47 C ATOM 42 CG PHE A 32 -6.531 3.876 -2.225 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.958 4.133 -3.461 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.199 4.900 -1.574 1.00 1.21 C ATOM 45 CE1 PHE A 32 -6.050 5.386 -4.035 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.296 6.154 -2.144 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.741 6.390 -3.391 1.00 1.68 C ATOM 0 H PHE A 32 -9.131 1.932 -0.952 1.00 0.64 H new ATOM 0 HA PHE A 32 -7.291 1.398 -3.202 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.543 2.609 -0.520 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.422 2.121 -1.775 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -5.434 3.345 -3.981 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.649 4.716 -0.610 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -5.581 5.579 -4.988 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.804 6.949 -1.618 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.849 7.358 -3.857 1.00 1.68 H new ATOM 57 N SER A 33 -7.426 -0.889 -2.231 1.00 0.69 N ATOM 58 CA SER A 33 -7.342 -2.242 -1.723 1.00 0.73 C ATOM 59 C SER A 33 -6.131 -2.947 -2.323 1.00 0.80 C ATOM 60 O SER A 33 -6.119 -3.295 -3.505 1.00 1.06 O ATOM 61 CB SER A 33 -8.629 -3.003 -2.054 1.00 0.83 C ATOM 62 OG SER A 33 -8.694 -4.252 -1.380 1.00 1.39 O ATOM 0 H SER A 33 -7.608 -0.830 -3.233 1.00 0.69 H new ATOM 0 HA SER A 33 -7.225 -2.214 -0.640 1.00 0.73 H new ATOM 0 HB2 SER A 33 -9.491 -2.396 -1.777 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.687 -3.168 -3.130 1.00 0.83 H new ATOM 0 HG SER A 33 -9.529 -4.707 -1.615 1.00 1.39 H new ATOM 68 N CYS A 34 -5.117 -3.145 -1.501 1.00 0.68 N ATOM 69 CA CYS A 34 -3.883 -3.782 -1.925 1.00 0.74 C ATOM 70 C CYS A 34 -3.986 -5.290 -1.728 1.00 0.63 C ATOM 71 O CYS A 34 -3.720 -5.800 -0.639 1.00 0.67 O ATOM 72 CB CYS A 34 -2.728 -3.216 -1.105 1.00 0.78 C ATOM 73 SG CYS A 34 -1.102 -3.934 -1.432 1.00 0.93 S ATOM 0 H CYS A 34 -5.125 -2.868 -0.519 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.706 -3.584 -2.982 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.672 -2.142 -1.284 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.958 -3.351 -0.048 1.00 0.78 H new ATOM 78 N ARG A 35 -4.366 -5.997 -2.785 1.00 0.74 N ATOM 79 CA ARG A 35 -4.553 -7.443 -2.724 1.00 0.80 C ATOM 80 C ARG A 35 -3.222 -8.165 -2.556 1.00 0.65 C ATOM 81 O ARG A 35 -3.185 -9.372 -2.319 1.00 0.74 O ATOM 82 CB ARG A 35 -5.267 -7.935 -3.984 1.00 1.19 C ATOM 83 CG ARG A 35 -4.543 -7.589 -5.272 1.00 1.95 C ATOM 84 CD ARG A 35 -5.402 -7.892 -6.487 1.00 2.45 C ATOM 85 NE ARG A 35 -4.765 -7.454 -7.726 1.00 3.17 N ATOM 86 CZ ARG A 35 -5.051 -6.305 -8.346 1.00 3.95 C ATOM 87 NH1 ARG A 35 -5.925 -5.457 -7.815 1.00 4.08 N ATOM 88 NH2 ARG A 35 -4.446 -5.999 -9.482 1.00 4.92 N ATOM 0 H ARG A 35 -4.552 -5.590 -3.701 1.00 0.74 H new ATOM 0 HA ARG A 35 -5.169 -7.668 -1.854 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -5.386 -9.017 -3.924 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -6.268 -7.506 -4.014 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -4.275 -6.533 -5.268 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -3.613 -8.154 -5.332 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -5.595 -8.964 -6.537 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -6.368 -7.398 -6.381 1.00 2.45 H new ATOM 0 HE ARG A 35 -4.060 -8.061 -8.143 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -6.381 -5.682 -6.931 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -6.140 -4.581 -8.292 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -3.762 -6.640 -9.884 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -4.664 -5.122 -9.956 1.00 4.92 H new ATOM 102 N GLU A 36 -2.130 -7.424 -2.680 1.00 0.65 N ATOM 103 CA GLU A 36 -0.816 -7.962 -2.504 1.00 0.71 C ATOM 104 C GLU A 36 -0.584 -8.348 -1.041 1.00 0.60 C ATOM 105 O GLU A 36 -0.043 -9.413 -0.752 1.00 0.70 O ATOM 106 CB GLU A 36 0.167 -6.901 -2.963 1.00 0.98 C ATOM 107 CG GLU A 36 1.603 -7.308 -2.858 1.00 0.90 C ATOM 108 CD GLU A 36 1.961 -8.454 -3.778 1.00 1.75 C ATOM 109 OE1 GLU A 36 2.149 -8.214 -4.989 1.00 2.03 O ATOM 110 OE2 GLU A 36 2.055 -9.601 -3.294 1.00 2.64 O ATOM 0 H GLU A 36 -2.146 -6.430 -2.907 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.684 -8.872 -3.090 1.00 0.71 H new ATOM 0 HB2 GLU A 36 -0.051 -6.644 -4.000 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.013 -5.999 -2.371 1.00 0.98 H new ATOM 0 HG2 GLU A 36 2.236 -6.451 -3.090 1.00 0.90 H new ATOM 0 HG3 GLU A 36 1.820 -7.594 -1.829 1.00 0.90 H new ATOM 117 N CYS A 37 -1.028 -7.493 -0.120 1.00 0.52 N ATOM 118 CA CYS A 37 -0.820 -7.746 1.305 1.00 0.55 C ATOM 119 C CYS A 37 -2.149 -7.895 2.043 1.00 0.43 C ATOM 120 O CYS A 37 -2.173 -8.163 3.245 1.00 0.52 O ATOM 121 CB CYS A 37 -0.009 -6.617 1.934 1.00 0.69 C ATOM 122 SG CYS A 37 -0.875 -5.036 1.989 1.00 0.89 S ATOM 0 H CYS A 37 -1.528 -6.629 -0.331 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.268 -8.682 1.396 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.268 -6.904 2.949 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.918 -6.493 1.374 1.00 0.69 H new ATOM 127 N SER A 38 -3.243 -7.695 1.312 1.00 0.37 N ATOM 128 CA SER A 38 -4.602 -7.824 1.845 1.00 0.40 C ATOM 129 C SER A 38 -4.971 -6.664 2.775 1.00 0.32 C ATOM 130 O SER A 38 -5.902 -6.767 3.576 1.00 0.45 O ATOM 131 CB SER A 38 -4.780 -9.165 2.567 1.00 0.59 C ATOM 132 OG SER A 38 -4.615 -10.257 1.671 1.00 1.35 O ATOM 0 H SER A 38 -3.214 -7.437 0.326 1.00 0.37 H new ATOM 0 HA SER A 38 -5.282 -7.789 0.994 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.056 -9.244 3.378 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.771 -9.209 3.019 1.00 0.59 H new ATOM 0 HG SER A 38 -4.732 -11.100 2.157 1.00 1.35 H new ATOM 138 N LYS A 39 -4.247 -5.557 2.664 1.00 0.24 N ATOM 139 CA LYS A 39 -4.569 -4.364 3.438 1.00 0.30 C ATOM 140 C LYS A 39 -5.318 -3.361 2.570 1.00 0.34 C ATOM 141 O LYS A 39 -5.109 -3.302 1.354 1.00 0.62 O ATOM 142 CB LYS A 39 -3.306 -3.709 4.009 1.00 0.43 C ATOM 143 CG LYS A 39 -2.556 -4.567 5.016 1.00 1.14 C ATOM 144 CD LYS A 39 -3.433 -4.944 6.198 1.00 1.45 C ATOM 145 CE LYS A 39 -2.618 -5.561 7.321 1.00 2.19 C ATOM 146 NZ LYS A 39 -1.740 -4.563 7.982 1.00 2.95 N ATOM 0 H LYS A 39 -3.438 -5.460 2.050 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.202 -4.670 4.271 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.634 -3.464 3.186 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.582 -2.768 4.485 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.197 -5.472 4.526 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -1.678 -4.027 5.372 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -3.950 -4.058 6.566 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.199 -5.648 5.874 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -3.290 -5.998 8.059 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -2.009 -6.373 6.924 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -1.398 -4.946 8.886 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -0.929 -4.352 7.366 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -2.277 -3.690 8.157 1.00 2.95 H new ATOM 160 N ALA A 40 -6.183 -2.574 3.191 1.00 0.27 N ATOM 161 CA ALA A 40 -6.937 -1.559 2.473 1.00 0.30 C ATOM 162 C ALA A 40 -6.823 -0.213 3.169 1.00 0.27 C ATOM 163 O ALA A 40 -6.833 -0.135 4.397 1.00 0.46 O ATOM 164 CB ALA A 40 -8.397 -1.964 2.346 1.00 0.44 C ATOM 0 H ALA A 40 -6.380 -2.619 4.191 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.514 -1.468 1.472 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.943 -1.191 1.806 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.467 -2.906 1.802 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.828 -2.086 3.339 1.00 0.44 H new ATOM 170 N PHE A 41 -6.711 0.843 2.381 1.00 0.21 N ATOM 171 CA PHE A 41 -6.622 2.195 2.912 1.00 0.22 C ATOM 172 C PHE A 41 -7.580 3.106 2.163 1.00 0.26 C ATOM 173 O PHE A 41 -7.980 2.807 1.041 1.00 0.40 O ATOM 174 CB PHE A 41 -5.189 2.736 2.806 1.00 0.31 C ATOM 175 CG PHE A 41 -4.220 2.093 3.765 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.355 2.256 5.136 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.169 1.319 3.289 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.462 1.666 6.010 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.275 0.728 4.160 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.440 0.910 5.548 1.00 0.96 C ATOM 0 H PHE A 41 -6.679 0.790 1.363 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.897 2.169 3.966 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.830 2.587 1.788 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.203 3.811 2.985 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -5.168 2.851 5.525 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.050 1.178 2.225 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.581 1.810 7.074 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.458 0.132 3.781 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.752 0.447 6.240 1.00 0.96 H new ATOM 190 N SER A 42 -7.980 4.192 2.801 1.00 0.32 N ATOM 191 CA SER A 42 -8.829 5.176 2.154 1.00 0.42 C ATOM 192 C SER A 42 -8.046 6.457 1.897 1.00 0.33 C ATOM 193 O SER A 42 -8.570 7.422 1.341 1.00 0.43 O ATOM 194 CB SER A 42 -10.070 5.458 3.005 1.00 0.62 C ATOM 195 OG SER A 42 -10.810 4.267 3.236 1.00 1.65 O ATOM 0 H SER A 42 -7.731 4.414 3.765 1.00 0.32 H new ATOM 0 HA SER A 42 -9.161 4.776 1.196 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.771 5.895 3.958 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.701 6.191 2.502 1.00 0.62 H new ATOM 0 HG SER A 42 -11.597 4.472 3.783 1.00 1.65 H new ATOM 201 N ASP A 43 -6.780 6.450 2.302 1.00 0.22 N ATOM 202 CA ASP A 43 -5.890 7.576 2.052 1.00 0.20 C ATOM 203 C ASP A 43 -4.941 7.212 0.923 1.00 0.16 C ATOM 204 O ASP A 43 -4.251 6.190 0.997 1.00 0.16 O ATOM 205 CB ASP A 43 -5.058 7.914 3.290 1.00 0.26 C ATOM 206 CG ASP A 43 -4.502 9.320 3.264 1.00 0.88 C ATOM 207 OD1 ASP A 43 -3.556 9.574 2.493 1.00 1.54 O ATOM 208 OD2 ASP A 43 -4.985 10.167 4.047 1.00 1.28 O ATOM 0 H ASP A 43 -6.348 5.675 2.805 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.500 8.441 1.792 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -5.675 7.790 4.180 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.234 7.205 3.372 1.00 0.26 H new ATOM 213 N PRO A 44 -4.898 8.029 -0.134 1.00 0.23 N ATOM 214 CA PRO A 44 -4.008 7.806 -1.278 1.00 0.27 C ATOM 215 C PRO A 44 -2.539 7.813 -0.876 1.00 0.22 C ATOM 216 O PRO A 44 -1.698 7.231 -1.562 1.00 0.26 O ATOM 217 CB PRO A 44 -4.307 8.982 -2.214 1.00 0.38 C ATOM 218 CG PRO A 44 -5.638 9.494 -1.786 1.00 0.52 C ATOM 219 CD PRO A 44 -5.728 9.229 -0.311 1.00 0.33 C ATOM 0 HA PRO A 44 -4.179 6.831 -1.735 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.543 9.755 -2.131 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.325 8.661 -3.256 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.733 10.559 -1.998 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.441 8.989 -2.323 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.351 10.069 0.273 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.757 9.057 0.005 1.00 0.33 H new ATOM 227 N ALA A 45 -2.232 8.476 0.231 1.00 0.21 N ATOM 228 CA ALA A 45 -0.867 8.539 0.721 1.00 0.24 C ATOM 229 C ALA A 45 -0.592 7.428 1.720 1.00 0.21 C ATOM 230 O ALA A 45 0.552 7.016 1.906 1.00 0.25 O ATOM 231 CB ALA A 45 -0.587 9.888 1.344 1.00 0.35 C ATOM 0 H ALA A 45 -2.911 8.977 0.804 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.200 8.402 -0.130 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.441 9.916 1.705 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.731 10.670 0.598 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.269 10.052 2.178 1.00 0.35 H new ATOM 237 N ALA A 46 -1.643 6.947 2.371 1.00 0.19 N ATOM 238 CA ALA A 46 -1.498 5.867 3.333 1.00 0.24 C ATOM 239 C ALA A 46 -1.101 4.594 2.618 1.00 0.24 C ATOM 240 O ALA A 46 -0.165 3.905 3.019 1.00 0.29 O ATOM 241 CB ALA A 46 -2.774 5.656 4.120 1.00 0.31 C ATOM 0 H ALA A 46 -2.598 7.286 2.251 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.715 6.141 4.040 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.633 4.842 4.831 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -3.024 6.569 4.660 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.585 5.405 3.437 1.00 0.31 H new ATOM 247 N CYS A 47 -1.811 4.296 1.541 1.00 0.23 N ATOM 248 CA CYS A 47 -1.468 3.161 0.717 1.00 0.31 C ATOM 249 C CYS A 47 -0.138 3.418 0.030 1.00 0.30 C ATOM 250 O CYS A 47 0.667 2.513 -0.131 1.00 0.39 O ATOM 251 CB CYS A 47 -2.564 2.885 -0.313 1.00 0.39 C ATOM 252 SG CYS A 47 -3.005 4.316 -1.328 1.00 1.02 S ATOM 0 H CYS A 47 -2.623 4.825 1.223 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.378 2.278 1.350 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -2.237 2.077 -0.967 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -3.455 2.534 0.207 1.00 0.39 H new ATOM 0 HG CYS A 47 -4.185 4.136 -1.843 1.00 1.02 H new ATOM 258 N LYS A 48 0.105 4.676 -0.318 1.00 0.27 N ATOM 259 CA LYS A 48 1.332 5.058 -0.999 1.00 0.30 C ATOM 260 C LYS A 48 2.533 4.754 -0.123 1.00 0.26 C ATOM 261 O LYS A 48 3.504 4.158 -0.580 1.00 0.31 O ATOM 262 CB LYS A 48 1.308 6.551 -1.351 1.00 0.36 C ATOM 263 CG LYS A 48 2.544 7.028 -2.095 1.00 0.61 C ATOM 264 CD LYS A 48 2.478 8.519 -2.375 1.00 1.43 C ATOM 265 CE LYS A 48 3.681 8.991 -3.179 1.00 1.99 C ATOM 266 NZ LYS A 48 3.652 10.459 -3.408 1.00 2.37 N ATOM 0 H LYS A 48 -0.535 5.450 -0.138 1.00 0.27 H new ATOM 0 HA LYS A 48 1.409 4.482 -1.921 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.428 6.757 -1.960 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.203 7.129 -0.433 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.434 6.805 -1.506 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.639 6.483 -3.034 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.562 8.747 -2.921 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.432 9.065 -1.433 1.00 1.43 H new ATOM 0 HE2 LYS A 48 4.597 8.724 -2.653 1.00 1.99 H new ATOM 0 HE3 LYS A 48 3.702 8.474 -4.138 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 4.488 10.741 -3.959 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.790 10.712 -3.933 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.658 10.953 -2.493 1.00 2.37 H new ATOM 280 N ALA A 49 2.441 5.134 1.143 1.00 0.24 N ATOM 281 CA ALA A 49 3.542 4.934 2.079 1.00 0.25 C ATOM 282 C ALA A 49 3.788 3.452 2.317 1.00 0.23 C ATOM 283 O ALA A 49 4.930 2.990 2.339 1.00 0.23 O ATOM 284 CB ALA A 49 3.255 5.644 3.395 1.00 0.31 C ATOM 0 H ALA A 49 1.618 5.582 1.547 1.00 0.24 H new ATOM 0 HA ALA A 49 4.444 5.362 1.641 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.086 5.485 4.083 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.133 6.712 3.213 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.340 5.244 3.832 1.00 0.31 H new ATOM 290 N HIS A 50 2.702 2.714 2.466 1.00 0.32 N ATOM 291 CA HIS A 50 2.763 1.286 2.731 1.00 0.39 C ATOM 292 C HIS A 50 3.196 0.490 1.490 1.00 0.37 C ATOM 293 O HIS A 50 3.817 -0.567 1.596 1.00 0.43 O ATOM 294 CB HIS A 50 1.393 0.821 3.244 1.00 0.51 C ATOM 295 CG HIS A 50 1.145 -0.632 3.089 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.693 -1.604 3.882 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.406 -1.270 2.158 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.283 -2.778 3.417 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.497 -2.632 2.362 1.00 0.58 N ATOM 0 H HIS A 50 1.754 3.086 2.407 1.00 0.32 H new ATOM 0 HA HIS A 50 3.521 1.099 3.492 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.305 1.082 4.299 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.614 1.369 2.714 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.305 -1.454 4.684 1.00 0.75 H new ATOM 0 HD2 HIS A 50 -0.166 -0.791 1.377 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.556 -3.731 3.845 1.00 0.81 H new ATOM 307 N GLU A 51 2.858 0.984 0.318 1.00 0.40 N ATOM 308 CA GLU A 51 3.255 0.327 -0.918 1.00 0.51 C ATOM 309 C GLU A 51 4.714 0.631 -1.236 1.00 0.34 C ATOM 310 O GLU A 51 5.426 -0.185 -1.832 1.00 0.35 O ATOM 311 CB GLU A 51 2.330 0.760 -2.046 1.00 0.80 C ATOM 312 CG GLU A 51 0.924 0.199 -1.902 1.00 1.63 C ATOM 313 CD GLU A 51 0.889 -1.318 -1.779 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.166 -1.999 -2.786 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.580 -1.841 -0.668 1.00 3.27 O ATOM 0 H GLU A 51 2.311 1.835 0.191 1.00 0.40 H new ATOM 0 HA GLU A 51 3.166 -0.753 -0.802 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.281 1.849 -2.072 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.750 0.437 -2.999 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.454 0.639 -1.022 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.330 0.500 -2.765 1.00 1.63 H new ATOM 322 N LYS A 52 5.159 1.802 -0.810 1.00 0.31 N ATOM 323 CA LYS A 52 6.570 2.164 -0.905 1.00 0.39 C ATOM 324 C LYS A 52 7.428 1.247 -0.034 1.00 0.35 C ATOM 325 O LYS A 52 8.625 1.096 -0.273 1.00 0.57 O ATOM 326 CB LYS A 52 6.796 3.623 -0.496 1.00 0.51 C ATOM 327 CG LYS A 52 6.297 4.643 -1.509 1.00 0.81 C ATOM 328 CD LYS A 52 6.500 6.067 -1.010 1.00 1.63 C ATOM 329 CE LYS A 52 7.974 6.405 -0.852 1.00 2.12 C ATOM 330 NZ LYS A 52 8.660 6.522 -2.163 1.00 2.90 N ATOM 0 H LYS A 52 4.566 2.520 -0.394 1.00 0.31 H new ATOM 0 HA LYS A 52 6.868 2.043 -1.947 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.298 3.802 0.457 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.862 3.781 -0.334 1.00 0.51 H new ATOM 0 HG2 LYS A 52 6.824 4.508 -2.453 1.00 0.81 H new ATOM 0 HG3 LYS A 52 5.239 4.473 -1.708 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.040 6.766 -1.708 1.00 1.63 H new ATOM 0 HD3 LYS A 52 5.994 6.192 -0.053 1.00 1.63 H new ATOM 0 HE2 LYS A 52 8.075 7.342 -0.305 1.00 2.12 H new ATOM 0 HE3 LYS A 52 8.461 5.634 -0.255 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 9.640 6.836 -2.015 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 8.660 5.597 -2.638 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.160 7.215 -2.756 1.00 2.90 H new ATOM 344 N THR A 53 6.828 0.651 0.989 1.00 0.24 N ATOM 345 CA THR A 53 7.543 -0.301 1.820 1.00 0.38 C ATOM 346 C THR A 53 7.390 -1.720 1.273 1.00 0.35 C ATOM 347 O THR A 53 8.072 -2.643 1.720 1.00 0.49 O ATOM 348 CB THR A 53 7.094 -0.229 3.297 1.00 0.52 C ATOM 349 OG1 THR A 53 5.676 -0.324 3.395 1.00 0.58 O ATOM 350 CG2 THR A 53 7.549 1.075 3.934 1.00 0.58 C ATOM 0 H THR A 53 5.857 0.810 1.259 1.00 0.24 H new ATOM 0 HA THR A 53 8.599 -0.031 1.790 1.00 0.38 H new ATOM 0 HB THR A 53 7.551 -1.067 3.824 1.00 0.52 H new ATOM 0 HG1 THR A 53 5.311 -0.656 2.548 1.00 0.58 H new ATOM 0 HG21 THR A 53 7.223 1.105 4.974 1.00 0.58 H new ATOM 0 HG22 THR A 53 8.636 1.140 3.893 1.00 0.58 H new ATOM 0 HG23 THR A 53 7.115 1.915 3.393 1.00 0.58 H new ATOM 358 N HIS A 54 6.491 -1.894 0.301 1.00 0.25 N ATOM 359 CA HIS A 54 6.409 -3.157 -0.437 1.00 0.32 C ATOM 360 C HIS A 54 7.660 -3.337 -1.276 1.00 0.38 C ATOM 361 O HIS A 54 8.237 -4.423 -1.337 1.00 0.55 O ATOM 362 CB HIS A 54 5.194 -3.190 -1.367 1.00 0.41 C ATOM 363 CG HIS A 54 3.962 -3.770 -0.760 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.550 -5.072 -0.954 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.023 -3.194 0.020 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.389 -5.233 -0.304 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.036 -4.126 0.300 1.00 0.87 N ATOM 0 H HIS A 54 5.817 -1.186 0.009 1.00 0.25 H new ATOM 0 HA HIS A 54 6.313 -3.960 0.294 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.977 -2.174 -1.696 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.450 -3.765 -2.257 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.041 -5.784 -1.495 1.00 0.87 H new ATOM 0 HD2 HIS A 54 3.038 -2.172 0.369 1.00 1.00 H new ATOM 0 HE1 HIS A 54 1.821 -6.152 -0.281 1.00 0.81 H new ATOM 375 N SER A 55 8.083 -2.254 -1.902 1.00 0.41 N ATOM 376 CA SER A 55 9.277 -2.275 -2.720 1.00 0.54 C ATOM 377 C SER A 55 10.203 -1.153 -2.278 1.00 0.60 C ATOM 378 O SER A 55 10.001 0.001 -2.651 1.00 0.69 O ATOM 379 CB SER A 55 8.921 -2.122 -4.201 1.00 0.68 C ATOM 380 OG SER A 55 10.043 -2.391 -5.024 1.00 1.40 O ATOM 0 H SER A 55 7.615 -1.349 -1.858 1.00 0.41 H new ATOM 0 HA SER A 55 9.781 -3.233 -2.595 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.108 -2.802 -4.455 1.00 0.68 H new ATOM 0 HB3 SER A 55 8.561 -1.110 -4.390 1.00 0.68 H new ATOM 0 HG SER A 55 9.790 -2.288 -5.965 1.00 1.40 H new ATOM 386 N PRO A 56 11.210 -1.477 -1.452 1.00 0.63 N ATOM 387 CA PRO A 56 12.136 -0.483 -0.902 1.00 0.77 C ATOM 388 C PRO A 56 12.866 0.295 -1.990 1.00 0.88 C ATOM 389 O PRO A 56 13.572 -0.280 -2.823 1.00 1.01 O ATOM 390 CB PRO A 56 13.128 -1.321 -0.083 1.00 0.91 C ATOM 391 CG PRO A 56 12.408 -2.594 0.200 1.00 0.90 C ATOM 392 CD PRO A 56 11.530 -2.839 -0.993 1.00 0.64 C ATOM 0 HA PRO A 56 11.614 0.272 -0.314 1.00 0.77 H new ATOM 0 HB2 PRO A 56 14.047 -1.502 -0.640 1.00 0.91 H new ATOM 0 HB3 PRO A 56 13.409 -0.812 0.839 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.109 -3.416 0.346 1.00 0.90 H new ATOM 0 HG3 PRO A 56 11.816 -2.515 1.112 1.00 0.90 H new ATOM 0 HD2 PRO A 56 12.045 -3.414 -1.762 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.632 -3.397 -0.726 1.00 0.64 H new ATOM 400 N LEU A 57 12.667 1.602 -1.987 1.00 0.96 N ATOM 401 CA LEU A 57 13.355 2.478 -2.920 1.00 1.15 C ATOM 402 C LEU A 57 14.695 2.884 -2.335 1.00 1.21 C ATOM 403 O LEU A 57 15.706 2.959 -3.035 1.00 1.38 O ATOM 404 CB LEU A 57 12.528 3.731 -3.211 1.00 1.38 C ATOM 405 CG LEU A 57 11.182 3.499 -3.888 1.00 1.61 C ATOM 406 CD1 LEU A 57 10.123 3.166 -2.858 1.00 2.15 C ATOM 407 CD2 LEU A 57 10.786 4.726 -4.683 1.00 2.03 C ATOM 0 H LEU A 57 12.033 2.081 -1.347 1.00 0.96 H new ATOM 0 HA LEU A 57 13.502 1.937 -3.855 1.00 1.15 H new ATOM 0 HB2 LEU A 57 12.354 4.254 -2.271 1.00 1.38 H new ATOM 0 HB3 LEU A 57 13.120 4.395 -3.841 1.00 1.38 H new ATOM 0 HG LEU A 57 11.271 2.654 -4.571 1.00 1.61 H new ATOM 0 HD11 LEU A 57 9.168 3.003 -3.358 1.00 2.15 H new ATOM 0 HD12 LEU A 57 10.410 2.262 -2.320 1.00 2.15 H new ATOM 0 HD13 LEU A 57 10.028 3.992 -2.154 1.00 2.15 H new ATOM 0 HD21 LEU A 57 9.823 4.553 -5.164 1.00 2.03 H new ATOM 0 HD22 LEU A 57 10.709 5.583 -4.014 1.00 2.03 H new ATOM 0 HD23 LEU A 57 11.541 4.926 -5.444 1.00 2.03 H new ATOM 419 N LYS A 58 14.681 3.162 -1.044 1.00 1.34 N ATOM 420 CA LYS A 58 15.895 3.458 -0.307 1.00 1.67 C ATOM 421 C LYS A 58 16.341 2.228 0.479 1.00 1.98 C ATOM 422 O LYS A 58 17.127 1.429 -0.069 1.00 2.17 O ATOM 423 CB LYS A 58 15.683 4.651 0.633 1.00 2.01 C ATOM 424 CG LYS A 58 14.379 4.595 1.413 1.00 2.30 C ATOM 425 CD LYS A 58 14.458 5.411 2.692 1.00 2.79 C ATOM 426 CE LYS A 58 15.516 4.858 3.637 1.00 3.12 C ATOM 427 NZ LYS A 58 15.302 3.414 3.924 1.00 3.70 N ATOM 0 H LYS A 58 13.832 3.189 -0.480 1.00 1.34 H new ATOM 0 HA LYS A 58 16.678 3.724 -1.018 1.00 1.67 H new ATOM 0 HB2 LYS A 58 16.514 4.699 1.336 1.00 2.01 H new ATOM 0 HB3 LYS A 58 15.706 5.571 0.048 1.00 2.01 H new ATOM 0 HG2 LYS A 58 13.566 4.970 0.791 1.00 2.30 H new ATOM 0 HG3 LYS A 58 14.143 3.559 1.656 1.00 2.30 H new ATOM 0 HD2 LYS A 58 14.690 6.448 2.450 1.00 2.79 H new ATOM 0 HD3 LYS A 58 13.487 5.408 3.188 1.00 2.79 H new ATOM 0 HE2 LYS A 58 16.504 4.999 3.198 1.00 3.12 H new ATOM 0 HE3 LYS A 58 15.499 5.420 4.571 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 15.870 3.136 4.750 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 14.295 3.245 4.124 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 15.591 2.850 3.100 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.114 -3.581 0.494 1.00 0.92 ZN