USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 174 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 Set 1.1: A 52 LYS NZ :NH3+ 165:sc= 1.16 (180deg=-0.0393) USER MOD Set 1.2: A 55 SER OG : rot 160:sc= 1.03 USER MOD Set 2.1: A 34 CYS SG : rot -67:sc= -0.608 USER MOD Set 2.2: A 37 CYS SG : rot -70:sc= 0.568 USER MOD Set 2.3: A 50 HIS : no HD1:sc= -0.561 K(o=-4,f=-5.5!) USER MOD Set 2.4: A 54 HIS : no HD1:sc= -3.43! K(o=-4!,f=-2.5) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -38:sc= 0.599 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot -68:sc= 0.494 USER MOD Single : A 48 LYS NZ :NH3+ -164:sc= -0.0723 (180deg=-0.351) USER MOD Single : A 53 THR OG1 : rot -64:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 32 -8.814 2.226 -1.829 1.00 0.64 N ATOM 38 CA PHE A 32 -7.409 1.905 -2.009 1.00 0.51 C ATOM 39 C PHE A 32 -7.084 0.608 -1.295 1.00 0.49 C ATOM 40 O PHE A 32 -7.369 0.457 -0.109 1.00 0.67 O ATOM 41 CB PHE A 32 -6.527 3.039 -1.481 1.00 0.47 C ATOM 42 CG PHE A 32 -6.793 4.355 -2.154 1.00 0.76 C ATOM 43 CD1 PHE A 32 -6.246 4.635 -3.395 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.579 5.316 -1.540 1.00 1.21 C ATOM 45 CE1 PHE A 32 -6.477 5.850 -4.011 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.815 6.533 -2.152 1.00 1.69 C ATOM 47 CZ PHE A 32 -7.309 6.780 -3.410 1.00 1.68 C ATOM 0 HA PHE A 32 -7.209 1.785 -3.074 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.688 3.147 -0.408 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.480 2.772 -1.621 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -5.632 3.895 -3.887 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -8.013 5.112 -0.572 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -6.010 6.074 -4.959 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -8.395 7.290 -1.645 1.00 1.69 H new ATOM 0 HZ PHE A 32 -7.560 7.695 -3.925 1.00 1.68 H new ATOM 57 N SER A 33 -6.510 -0.337 -2.018 1.00 0.69 N ATOM 58 CA SER A 33 -6.199 -1.635 -1.451 1.00 0.73 C ATOM 59 C SER A 33 -4.809 -2.104 -1.864 1.00 0.80 C ATOM 60 O SER A 33 -4.474 -2.141 -3.050 1.00 1.06 O ATOM 61 CB SER A 33 -7.249 -2.665 -1.879 1.00 0.83 C ATOM 62 OG SER A 33 -8.549 -2.275 -1.459 1.00 1.39 O ATOM 0 H SER A 33 -6.250 -0.229 -2.998 1.00 0.69 H new ATOM 0 HA SER A 33 -6.213 -1.537 -0.366 1.00 0.73 H new ATOM 0 HB2 SER A 33 -7.232 -2.777 -2.963 1.00 0.83 H new ATOM 0 HB3 SER A 33 -7.003 -3.638 -1.454 1.00 0.83 H new ATOM 0 HG SER A 33 -9.201 -2.948 -1.746 1.00 1.39 H new ATOM 68 N CYS A 34 -3.999 -2.454 -0.875 1.00 0.68 N ATOM 69 CA CYS A 34 -2.706 -3.058 -1.126 1.00 0.74 C ATOM 70 C CYS A 34 -2.905 -4.539 -1.408 1.00 0.63 C ATOM 71 O CYS A 34 -2.758 -5.374 -0.512 1.00 0.67 O ATOM 72 CB CYS A 34 -1.785 -2.886 0.085 1.00 0.78 C ATOM 73 SG CYS A 34 -0.090 -3.441 -0.188 1.00 0.93 S ATOM 0 H CYS A 34 -4.220 -2.328 0.113 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.242 -2.569 -1.983 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -1.769 -1.834 0.368 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.204 -3.437 0.927 1.00 0.78 H new ATOM 0 HG CYS A 34 -0.075 -4.733 -0.336 1.00 0.93 H new ATOM 78 N ARG A 35 -3.249 -4.857 -2.651 1.00 0.74 N ATOM 79 CA ARG A 35 -3.558 -6.230 -3.050 1.00 0.80 C ATOM 80 C ARG A 35 -2.417 -7.192 -2.718 1.00 0.65 C ATOM 81 O ARG A 35 -2.638 -8.391 -2.559 1.00 0.74 O ATOM 82 CB ARG A 35 -3.862 -6.291 -4.546 1.00 1.19 C ATOM 83 CG ARG A 35 -2.688 -5.890 -5.421 1.00 1.95 C ATOM 84 CD ARG A 35 -3.015 -6.023 -6.896 1.00 2.45 C ATOM 85 NE ARG A 35 -1.838 -5.810 -7.732 1.00 3.17 N ATOM 86 CZ ARG A 35 -1.882 -5.565 -9.040 1.00 3.95 C ATOM 87 NH1 ARG A 35 -3.045 -5.514 -9.680 1.00 4.08 N ATOM 88 NH2 ARG A 35 -0.754 -5.375 -9.707 1.00 4.92 N ATOM 0 H ARG A 35 -3.322 -4.177 -3.408 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.436 -6.542 -2.484 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -4.168 -7.305 -4.805 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.707 -5.637 -4.764 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -2.407 -4.860 -5.202 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -1.826 -6.513 -5.182 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -3.424 -7.014 -7.090 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -3.787 -5.302 -7.164 1.00 2.45 H new ATOM 0 HE ARG A 35 -0.922 -5.852 -7.285 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -3.915 -5.663 -9.169 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -3.068 -5.326 -10.682 1.00 4.08 H new ATOM 0 HH21 ARG A 35 0.141 -5.417 -9.219 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -0.780 -5.187 -10.709 1.00 4.92 H new ATOM 102 N GLU A 36 -1.205 -6.655 -2.596 1.00 0.65 N ATOM 103 CA GLU A 36 -0.023 -7.461 -2.309 1.00 0.71 C ATOM 104 C GLU A 36 -0.182 -8.209 -0.990 1.00 0.60 C ATOM 105 O GLU A 36 0.250 -9.349 -0.859 1.00 0.70 O ATOM 106 CB GLU A 36 1.228 -6.586 -2.221 1.00 0.98 C ATOM 107 CG GLU A 36 1.297 -5.467 -3.239 1.00 0.90 C ATOM 108 CD GLU A 36 1.410 -5.967 -4.668 1.00 1.75 C ATOM 109 OE1 GLU A 36 0.404 -6.486 -5.190 1.00 2.03 O ATOM 110 OE2 GLU A 36 2.499 -5.861 -5.263 1.00 2.64 O ATOM 0 H GLU A 36 -1.016 -5.657 -2.693 1.00 0.65 H new ATOM 0 HA GLU A 36 0.085 -8.174 -3.126 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.281 -6.153 -1.222 1.00 0.98 H new ATOM 0 HB3 GLU A 36 2.106 -7.220 -2.340 1.00 0.98 H new ATOM 0 HG2 GLU A 36 0.406 -4.845 -3.147 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.154 -4.832 -3.014 1.00 0.90 H new ATOM 117 N CYS A 37 -0.792 -7.555 -0.009 1.00 0.52 N ATOM 118 CA CYS A 37 -0.914 -8.142 1.320 1.00 0.55 C ATOM 119 C CYS A 37 -2.365 -8.122 1.808 1.00 0.43 C ATOM 120 O CYS A 37 -2.664 -8.526 2.934 1.00 0.52 O ATOM 121 CB CYS A 37 -0.025 -7.380 2.289 1.00 0.69 C ATOM 122 SG CYS A 37 -0.621 -5.720 2.652 1.00 0.89 S ATOM 0 H CYS A 37 -1.206 -6.628 -0.106 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.597 -9.184 1.269 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.051 -7.942 3.220 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.980 -7.314 1.873 1.00 0.69 H new ATOM 0 HG CYS A 37 -0.471 -4.966 1.604 1.00 0.89 H new ATOM 127 N SER A 38 -3.245 -7.616 0.951 1.00 0.37 N ATOM 128 CA SER A 38 -4.687 -7.575 1.205 1.00 0.40 C ATOM 129 C SER A 38 -5.049 -6.547 2.289 1.00 0.32 C ATOM 130 O SER A 38 -6.079 -6.669 2.958 1.00 0.45 O ATOM 131 CB SER A 38 -5.216 -8.973 1.575 1.00 0.59 C ATOM 132 OG SER A 38 -6.634 -8.995 1.627 1.00 1.35 O ATOM 0 H SER A 38 -2.978 -7.218 0.051 1.00 0.37 H new ATOM 0 HA SER A 38 -5.172 -7.256 0.282 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.866 -9.701 0.843 1.00 0.59 H new ATOM 0 HB3 SER A 38 -4.811 -9.273 2.541 1.00 0.59 H new ATOM 0 HG SER A 38 -6.960 -8.158 2.020 1.00 1.35 H new ATOM 138 N LYS A 39 -4.206 -5.534 2.460 1.00 0.24 N ATOM 139 CA LYS A 39 -4.491 -4.457 3.405 1.00 0.30 C ATOM 140 C LYS A 39 -5.019 -3.224 2.671 1.00 0.34 C ATOM 141 O LYS A 39 -4.344 -2.673 1.805 1.00 0.62 O ATOM 142 CB LYS A 39 -3.236 -4.102 4.212 1.00 0.43 C ATOM 143 CG LYS A 39 -3.431 -2.937 5.170 1.00 1.14 C ATOM 144 CD LYS A 39 -4.598 -3.180 6.116 1.00 1.45 C ATOM 145 CE LYS A 39 -4.939 -1.935 6.920 1.00 2.19 C ATOM 146 NZ LYS A 39 -3.866 -1.571 7.883 1.00 2.95 N ATOM 0 H LYS A 39 -3.323 -5.435 1.959 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.260 -4.803 4.096 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.920 -4.978 4.779 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.428 -3.861 3.522 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.519 -2.783 5.748 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -3.606 -2.023 4.602 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -5.471 -3.494 5.544 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.352 -3.996 6.796 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -5.110 -1.101 6.239 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -5.870 -2.100 7.463 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -4.145 -0.717 8.407 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -3.719 -2.354 8.551 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -2.983 -1.387 7.365 1.00 2.95 H new ATOM 160 N ALA A 40 -6.224 -2.797 3.021 1.00 0.27 N ATOM 161 CA ALA A 40 -6.844 -1.647 2.373 1.00 0.30 C ATOM 162 C ALA A 40 -6.618 -0.361 3.168 1.00 0.27 C ATOM 163 O ALA A 40 -6.341 -0.399 4.366 1.00 0.46 O ATOM 164 CB ALA A 40 -8.332 -1.894 2.184 1.00 0.44 C ATOM 0 H ALA A 40 -6.793 -3.228 3.750 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.373 -1.520 1.398 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.786 -1.029 1.699 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.478 -2.777 1.562 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.801 -2.053 3.155 1.00 0.44 H new ATOM 170 N PHE A 41 -6.747 0.771 2.486 1.00 0.21 N ATOM 171 CA PHE A 41 -6.569 2.087 3.093 1.00 0.22 C ATOM 172 C PHE A 41 -7.611 3.063 2.567 1.00 0.26 C ATOM 173 O PHE A 41 -8.162 2.878 1.480 1.00 0.40 O ATOM 174 CB PHE A 41 -5.171 2.641 2.799 1.00 0.31 C ATOM 175 CG PHE A 41 -4.091 2.035 3.640 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.434 0.889 3.232 1.00 0.69 C ATOM 177 CD2 PHE A 41 -3.737 2.615 4.844 1.00 0.72 C ATOM 178 CE1 PHE A 41 -2.443 0.332 4.010 1.00 0.88 C ATOM 179 CE2 PHE A 41 -2.747 2.062 5.628 1.00 0.93 C ATOM 180 CZ PHE A 41 -2.100 0.919 5.210 1.00 0.96 C ATOM 0 H PHE A 41 -6.979 0.803 1.493 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.688 1.972 4.170 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.937 2.472 1.748 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.178 3.720 2.955 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -3.700 0.426 2.294 1.00 0.69 H new ATOM 0 HD2 PHE A 41 -4.242 3.511 5.174 1.00 0.72 H new ATOM 0 HE1 PHE A 41 -1.936 -0.563 3.681 1.00 0.88 H new ATOM 0 HE2 PHE A 41 -2.479 2.523 6.567 1.00 0.93 H new ATOM 0 HZ PHE A 41 -1.324 0.483 5.822 1.00 0.96 H new ATOM 190 N SER A 42 -7.876 4.099 3.344 1.00 0.32 N ATOM 191 CA SER A 42 -8.826 5.124 2.956 1.00 0.42 C ATOM 192 C SER A 42 -8.082 6.383 2.521 1.00 0.33 C ATOM 193 O SER A 42 -8.684 7.357 2.068 1.00 0.43 O ATOM 194 CB SER A 42 -9.759 5.430 4.129 1.00 0.62 C ATOM 195 OG SER A 42 -10.283 4.231 4.684 1.00 1.65 O ATOM 0 H SER A 42 -7.442 4.252 4.254 1.00 0.32 H new ATOM 0 HA SER A 42 -9.423 4.767 2.117 1.00 0.42 H new ATOM 0 HB2 SER A 42 -9.217 5.984 4.895 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.576 6.068 3.792 1.00 0.62 H new ATOM 0 HG SER A 42 -10.876 4.449 5.434 1.00 1.65 H new ATOM 201 N ASP A 43 -6.761 6.349 2.660 1.00 0.22 N ATOM 202 CA ASP A 43 -5.915 7.470 2.277 1.00 0.20 C ATOM 203 C ASP A 43 -4.971 7.052 1.162 1.00 0.16 C ATOM 204 O ASP A 43 -4.206 6.094 1.311 1.00 0.16 O ATOM 205 CB ASP A 43 -5.103 7.974 3.473 1.00 0.26 C ATOM 206 CG ASP A 43 -5.952 8.606 4.555 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.265 9.809 4.441 1.00 1.54 O ATOM 208 OD2 ASP A 43 -6.337 7.900 5.510 1.00 1.28 O ATOM 0 H ASP A 43 -6.251 5.550 3.038 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.558 8.277 1.927 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.545 7.141 3.900 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.371 8.703 3.124 1.00 0.26 H new ATOM 213 N PRO A 44 -5.029 7.764 0.025 1.00 0.23 N ATOM 214 CA PRO A 44 -4.221 7.456 -1.160 1.00 0.27 C ATOM 215 C PRO A 44 -2.720 7.521 -0.901 1.00 0.22 C ATOM 216 O PRO A 44 -1.955 6.750 -1.477 1.00 0.26 O ATOM 217 CB PRO A 44 -4.622 8.532 -2.176 1.00 0.38 C ATOM 218 CG PRO A 44 -5.277 9.606 -1.380 1.00 0.52 C ATOM 219 CD PRO A 44 -5.909 8.924 -0.203 1.00 0.33 C ATOM 0 HA PRO A 44 -4.405 6.436 -1.497 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.751 8.914 -2.708 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -5.302 8.129 -2.926 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -4.549 10.349 -1.055 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.025 10.131 -1.974 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.948 9.578 0.668 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.933 8.617 -0.417 1.00 0.33 H new ATOM 227 N ALA A 45 -2.298 8.425 -0.027 1.00 0.21 N ATOM 228 CA ALA A 45 -0.882 8.594 0.250 1.00 0.24 C ATOM 229 C ALA A 45 -0.444 7.637 1.341 1.00 0.21 C ATOM 230 O ALA A 45 0.720 7.245 1.406 1.00 0.25 O ATOM 231 CB ALA A 45 -0.562 10.026 0.635 1.00 0.35 C ATOM 0 H ALA A 45 -2.913 9.047 0.498 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.329 8.365 -0.661 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.505 10.119 0.836 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.837 10.693 -0.182 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.124 10.297 1.529 1.00 0.35 H new ATOM 237 N ALA A 46 -1.390 7.247 2.183 1.00 0.19 N ATOM 238 CA ALA A 46 -1.130 6.244 3.199 1.00 0.24 C ATOM 239 C ALA A 46 -0.884 4.906 2.526 1.00 0.24 C ATOM 240 O ALA A 46 -0.008 4.140 2.929 1.00 0.29 O ATOM 241 CB ALA A 46 -2.299 6.162 4.160 1.00 0.31 C ATOM 0 H ALA A 46 -2.343 7.611 2.181 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.244 6.519 3.771 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.094 5.407 4.919 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.443 7.129 4.641 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.202 5.891 3.613 1.00 0.31 H new ATOM 247 N CYS A 47 -1.658 4.651 1.476 1.00 0.23 N ATOM 248 CA CYS A 47 -1.454 3.487 0.632 1.00 0.31 C ATOM 249 C CYS A 47 -0.149 3.630 -0.142 1.00 0.30 C ATOM 250 O CYS A 47 0.581 2.666 -0.320 1.00 0.39 O ATOM 251 CB CYS A 47 -2.629 3.320 -0.338 1.00 0.39 C ATOM 252 SG CYS A 47 -2.434 1.977 -1.536 1.00 1.02 S ATOM 0 H CYS A 47 -2.438 5.243 1.191 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.397 2.600 1.263 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.537 3.145 0.239 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.771 4.255 -0.880 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.480 2.273 -2.368 1.00 1.02 H new ATOM 258 N LYS A 48 0.151 4.854 -0.561 1.00 0.27 N ATOM 259 CA LYS A 48 1.343 5.134 -1.351 1.00 0.30 C ATOM 260 C LYS A 48 2.602 4.883 -0.529 1.00 0.26 C ATOM 261 O LYS A 48 3.599 4.363 -1.032 1.00 0.31 O ATOM 262 CB LYS A 48 1.313 6.586 -1.844 1.00 0.36 C ATOM 263 CG LYS A 48 2.455 6.943 -2.775 1.00 0.61 C ATOM 264 CD LYS A 48 2.425 6.091 -4.031 1.00 1.43 C ATOM 265 CE LYS A 48 3.522 6.483 -4.999 1.00 1.99 C ATOM 266 NZ LYS A 48 3.399 7.899 -5.433 1.00 2.37 N ATOM 0 H LYS A 48 -0.421 5.675 -0.364 1.00 0.27 H new ATOM 0 HA LYS A 48 1.356 4.466 -2.212 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.369 6.765 -2.358 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.338 7.253 -0.982 1.00 0.36 H new ATOM 0 HG2 LYS A 48 2.391 7.997 -3.046 1.00 0.61 H new ATOM 0 HG3 LYS A 48 3.405 6.803 -2.260 1.00 0.61 H new ATOM 0 HD2 LYS A 48 2.536 5.041 -3.761 1.00 1.43 H new ATOM 0 HD3 LYS A 48 1.455 6.195 -4.518 1.00 1.43 H new ATOM 0 HE2 LYS A 48 4.493 6.331 -4.528 1.00 1.99 H new ATOM 0 HE3 LYS A 48 3.486 5.831 -5.872 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 3.982 8.054 -6.280 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.405 8.109 -5.654 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.724 8.526 -4.669 1.00 2.37 H new ATOM 280 N ALA A 49 2.544 5.254 0.740 1.00 0.24 N ATOM 281 CA ALA A 49 3.650 5.001 1.654 1.00 0.25 C ATOM 282 C ALA A 49 3.755 3.509 1.927 1.00 0.23 C ATOM 283 O ALA A 49 4.842 2.937 1.946 1.00 0.23 O ATOM 284 CB ALA A 49 3.453 5.776 2.949 1.00 0.31 C ATOM 0 H ALA A 49 1.746 5.730 1.161 1.00 0.24 H new ATOM 0 HA ALA A 49 4.580 5.340 1.197 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.287 5.577 3.622 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.409 6.843 2.731 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.522 5.463 3.422 1.00 0.31 H new ATOM 290 N HIS A 50 2.597 2.893 2.095 1.00 0.32 N ATOM 291 CA HIS A 50 2.489 1.469 2.376 1.00 0.39 C ATOM 292 C HIS A 50 3.008 0.635 1.201 1.00 0.37 C ATOM 293 O HIS A 50 3.722 -0.351 1.385 1.00 0.43 O ATOM 294 CB HIS A 50 1.026 1.145 2.674 1.00 0.51 C ATOM 295 CG HIS A 50 0.753 -0.284 3.004 1.00 0.43 C ATOM 296 ND1 HIS A 50 0.685 -0.775 4.287 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.482 -1.326 2.187 1.00 0.44 C ATOM 298 CE1 HIS A 50 0.378 -2.069 4.214 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.242 -2.458 2.954 1.00 0.58 N ATOM 0 H HIS A 50 1.697 3.370 2.040 1.00 0.32 H new ATOM 0 HA HIS A 50 3.104 1.219 3.240 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.694 1.765 3.507 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.424 1.424 1.809 1.00 0.51 H new ATOM 0 HD2 HIS A 50 0.456 -1.285 1.108 1.00 0.44 H new ATOM 0 HE1 HIS A 50 0.256 -2.717 5.070 1.00 0.81 H new ATOM 0 HE2 HIS A 50 0.010 -3.393 2.618 1.00 0.58 H new ATOM 307 N GLU A 51 2.646 1.028 -0.005 1.00 0.40 N ATOM 308 CA GLU A 51 3.143 0.370 -1.204 1.00 0.51 C ATOM 309 C GLU A 51 4.668 0.427 -1.246 1.00 0.34 C ATOM 310 O GLU A 51 5.336 -0.542 -1.612 1.00 0.35 O ATOM 311 CB GLU A 51 2.535 1.022 -2.451 1.00 0.80 C ATOM 312 CG GLU A 51 1.062 0.701 -2.627 1.00 1.63 C ATOM 313 CD GLU A 51 0.465 1.327 -3.871 1.00 2.52 C ATOM 314 OE1 GLU A 51 0.505 0.686 -4.942 1.00 2.84 O ATOM 315 OE2 GLU A 51 -0.063 2.458 -3.782 1.00 3.27 O ATOM 0 H GLU A 51 2.007 1.803 -0.184 1.00 0.40 H new ATOM 0 HA GLU A 51 2.844 -0.678 -1.184 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.661 2.103 -2.388 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.082 0.688 -3.333 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.934 -0.380 -2.674 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.513 1.049 -1.752 1.00 1.63 H new ATOM 322 N LYS A 52 5.211 1.562 -0.837 1.00 0.31 N ATOM 323 CA LYS A 52 6.654 1.757 -0.799 1.00 0.39 C ATOM 324 C LYS A 52 7.290 1.191 0.476 1.00 0.35 C ATOM 325 O LYS A 52 8.457 1.456 0.764 1.00 0.57 O ATOM 326 CB LYS A 52 7.001 3.234 -0.978 1.00 0.51 C ATOM 327 CG LYS A 52 6.638 3.768 -2.358 1.00 0.81 C ATOM 328 CD LYS A 52 7.301 2.961 -3.470 1.00 1.63 C ATOM 329 CE LYS A 52 8.813 3.131 -3.466 1.00 2.12 C ATOM 330 NZ LYS A 52 9.470 2.317 -4.525 1.00 2.90 N ATOM 0 H LYS A 52 4.671 2.369 -0.524 1.00 0.31 H new ATOM 0 HA LYS A 52 7.076 1.196 -1.632 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.480 3.818 -0.220 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.069 3.374 -0.810 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.556 3.741 -2.485 1.00 0.81 H new ATOM 0 HG3 LYS A 52 6.942 4.812 -2.435 1.00 0.81 H new ATOM 0 HD2 LYS A 52 7.053 1.906 -3.351 1.00 1.63 H new ATOM 0 HD3 LYS A 52 6.902 3.275 -4.435 1.00 1.63 H new ATOM 0 HE2 LYS A 52 9.060 4.183 -3.612 1.00 2.12 H new ATOM 0 HE3 LYS A 52 9.207 2.844 -2.491 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 10.448 2.645 -4.659 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 9.476 1.317 -4.240 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 8.946 2.420 -5.417 1.00 2.90 H new ATOM 344 N THR A 53 6.524 0.442 1.257 1.00 0.24 N ATOM 345 CA THR A 53 7.118 -0.365 2.316 1.00 0.38 C ATOM 346 C THR A 53 7.303 -1.783 1.802 1.00 0.35 C ATOM 347 O THR A 53 8.159 -2.525 2.283 1.00 0.49 O ATOM 348 CB THR A 53 6.299 -0.378 3.628 1.00 0.52 C ATOM 349 OG1 THR A 53 5.020 -0.992 3.435 1.00 0.58 O ATOM 350 CG2 THR A 53 6.114 1.032 4.159 1.00 0.58 C ATOM 0 H THR A 53 5.509 0.375 1.181 1.00 0.24 H new ATOM 0 HA THR A 53 8.075 0.091 2.570 1.00 0.38 H new ATOM 0 HB THR A 53 6.858 -0.964 4.357 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.494 -0.461 2.801 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.535 1.000 5.082 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.089 1.477 4.357 1.00 0.58 H new ATOM 0 HG23 THR A 53 5.585 1.633 3.419 1.00 0.58 H new ATOM 358 N HIS A 54 6.494 -2.153 0.806 1.00 0.25 N ATOM 359 CA HIS A 54 6.716 -3.397 0.072 1.00 0.32 C ATOM 360 C HIS A 54 7.911 -3.214 -0.855 1.00 0.38 C ATOM 361 O HIS A 54 8.702 -4.131 -1.073 1.00 0.55 O ATOM 362 CB HIS A 54 5.489 -3.792 -0.753 1.00 0.41 C ATOM 363 CG HIS A 54 4.362 -4.411 0.025 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.776 -5.607 -0.321 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.661 -3.950 1.090 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.750 -5.821 0.514 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.636 -4.850 1.392 1.00 0.87 N ATOM 0 H HIS A 54 5.687 -1.613 0.493 1.00 0.25 H new ATOM 0 HA HIS A 54 6.905 -4.193 0.792 1.00 0.32 H new ATOM 0 HB2 HIS A 54 5.113 -2.904 -1.261 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.802 -4.493 -1.526 1.00 0.41 H new ATOM 0 HD2 HIS A 54 3.863 -3.032 1.621 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.100 -6.682 0.471 1.00 0.81 H new ATOM 0 HE2 HIS A 54 1.944 -4.770 2.137 1.00 0.87 H new ATOM 375 N SER A 55 8.012 -2.014 -1.408 1.00 0.41 N ATOM 376 CA SER A 55 9.164 -1.607 -2.192 1.00 0.54 C ATOM 377 C SER A 55 9.989 -0.606 -1.382 1.00 0.60 C ATOM 378 O SER A 55 9.802 0.603 -1.511 1.00 0.69 O ATOM 379 CB SER A 55 8.693 -0.983 -3.513 1.00 0.68 C ATOM 380 OG SER A 55 9.772 -0.449 -4.269 1.00 1.40 O ATOM 0 H SER A 55 7.294 -1.295 -1.324 1.00 0.41 H new ATOM 0 HA SER A 55 9.785 -2.472 -2.424 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.175 -1.738 -4.105 1.00 0.68 H new ATOM 0 HB3 SER A 55 7.972 -0.193 -3.303 1.00 0.68 H new ATOM 0 HG SER A 55 9.501 -0.358 -5.206 1.00 1.40 H new ATOM 386 N PRO A 56 10.907 -1.108 -0.532 1.00 0.63 N ATOM 387 CA PRO A 56 11.676 -0.279 0.407 1.00 0.77 C ATOM 388 C PRO A 56 12.364 0.904 -0.261 1.00 0.88 C ATOM 389 O PRO A 56 12.930 0.787 -1.354 1.00 1.01 O ATOM 390 CB PRO A 56 12.718 -1.248 0.965 1.00 0.91 C ATOM 391 CG PRO A 56 12.086 -2.585 0.834 1.00 0.90 C ATOM 392 CD PRO A 56 11.279 -2.532 -0.430 1.00 0.64 C ATOM 0 HA PRO A 56 11.029 0.167 1.162 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.652 -1.193 0.405 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.956 -1.021 2.004 1.00 0.91 H new ATOM 0 HG2 PRO A 56 12.840 -3.371 0.784 1.00 0.90 H new ATOM 0 HG3 PRO A 56 11.453 -2.804 1.694 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.859 -2.859 -1.293 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.401 -3.175 -0.374 1.00 0.64 H new