USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 182 hydrogens (2 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 4 LYS NZ :NH3+ -113:sc= -0.259 (180deg=-0.685) USER MOD Set 1.2: A 17 SER OG : rot -34:sc= 0.72! USER MOD Set 1.3: A 19 SER OG : rot -140:sc= 0.347 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -168:sc= 0.203 (180deg=0.192) USER MOD Set 2.2: A 6 GLN : amide:sc= -0.0188 K(o=0.31,f=-2.1!) USER MOD Set 2.3: A 7 SER OG : rot 180:sc= 0.125 USER MOD Single : A 1 CYS N :NH3+ -133:sc= 0.581 (180deg=0.0745) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= 0.0053 (180deg=0.000871) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 13:sc= 0.802 USER MOD Single : A 25 LYS NZ :NH3+ -137:sc= -0.483 (180deg=-3.64!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.903 -0.988 7.382 1.00 0.00 N ATOM 2 CA CYS A 1 10.510 -0.545 7.093 1.00 0.00 C ATOM 3 C CYS A 1 10.526 0.806 6.350 1.00 0.00 C ATOM 4 O CYS A 1 11.582 1.359 6.108 1.00 0.00 O ATOM 5 CB CYS A 1 9.747 -0.429 8.424 1.00 0.00 C ATOM 6 SG CYS A 1 10.610 0.227 9.875 1.00 0.00 S ATOM 0 H1 CYS A 1 12.011 -1.988 7.117 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.572 -0.410 6.834 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.099 -0.876 8.397 1.00 0.00 H new ATOM 0 HA CYS A 1 10.011 -1.272 6.452 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.873 0.199 8.249 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.380 -1.423 8.681 1.00 0.00 H new ATOM 13 N LYS A 2 9.358 1.298 6.010 1.00 0.00 N ATOM 14 CA LYS A 2 9.252 2.604 5.277 1.00 0.00 C ATOM 15 C LYS A 2 9.060 3.767 6.259 1.00 0.00 C ATOM 16 O LYS A 2 8.347 3.643 7.233 1.00 0.00 O ATOM 17 CB LYS A 2 8.049 2.550 4.292 1.00 0.00 C ATOM 18 CG LYS A 2 7.938 1.169 3.608 1.00 0.00 C ATOM 19 CD LYS A 2 9.102 0.983 2.602 1.00 0.00 C ATOM 20 CE LYS A 2 8.704 -0.018 1.494 1.00 0.00 C ATOM 21 NZ LYS A 2 9.047 0.541 0.154 1.00 0.00 N ATOM 0 H LYS A 2 8.465 0.848 6.210 1.00 0.00 H new ATOM 0 HA LYS A 2 10.177 2.768 4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.126 2.765 4.831 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.163 3.325 3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.965 0.379 4.358 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.982 1.085 3.091 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.363 1.943 2.157 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.988 0.623 3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.222 -0.965 1.645 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.635 -0.226 1.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.599 -0.035 -0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.702 1.520 0.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.079 0.528 0.026 1.00 0.00 H new ATOM 35 N LEU A 3 9.700 4.872 5.977 1.00 0.00 N ATOM 36 CA LEU A 3 9.595 6.070 6.855 1.00 0.00 C ATOM 37 C LEU A 3 8.206 6.726 6.692 1.00 0.00 C ATOM 38 O LEU A 3 7.395 6.268 5.909 1.00 0.00 O ATOM 39 CB LEU A 3 10.749 6.990 6.433 1.00 0.00 C ATOM 40 CG LEU A 3 11.044 8.057 7.517 1.00 0.00 C ATOM 41 CD1 LEU A 3 12.535 8.009 7.913 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.726 9.431 6.923 1.00 0.00 C ATOM 0 H LEU A 3 10.300 4.994 5.161 1.00 0.00 H new ATOM 0 HA LEU A 3 9.679 5.830 7.915 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.644 6.395 6.253 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.499 7.483 5.493 1.00 0.00 H new ATOM 0 HG LEU A 3 10.439 7.867 8.403 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.733 8.762 8.675 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.775 7.022 8.307 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.151 8.209 7.036 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.925 10.203 7.666 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.350 9.602 6.046 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.676 9.468 6.633 1.00 0.00 H new ATOM 54 N LYS A 4 7.959 7.779 7.432 1.00 0.00 N ATOM 55 CA LYS A 4 6.637 8.467 7.327 1.00 0.00 C ATOM 56 C LYS A 4 6.530 9.153 5.964 1.00 0.00 C ATOM 57 O LYS A 4 7.400 9.893 5.548 1.00 0.00 O ATOM 58 CB LYS A 4 6.518 9.503 8.468 1.00 0.00 C ATOM 59 CG LYS A 4 5.044 9.978 8.609 1.00 0.00 C ATOM 60 CD LYS A 4 4.145 8.871 9.227 1.00 0.00 C ATOM 61 CE LYS A 4 4.367 8.786 10.746 1.00 0.00 C ATOM 62 NZ LYS A 4 3.372 7.856 11.344 1.00 0.00 N ATOM 0 H LYS A 4 8.612 8.189 8.100 1.00 0.00 H new ATOM 0 HA LYS A 4 5.826 7.744 7.418 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.857 9.063 9.406 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.165 10.356 8.264 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.006 10.870 9.234 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.656 10.259 7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.097 9.086 9.018 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.372 7.910 8.766 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.378 8.438 10.957 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.270 9.775 11.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.719 8.390 11.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.835 7.388 10.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.865 7.138 11.912 1.00 0.00 H new ATOM 76 N GLY A 5 5.434 8.859 5.322 1.00 0.00 N ATOM 77 CA GLY A 5 5.127 9.411 3.974 1.00 0.00 C ATOM 78 C GLY A 5 6.014 8.767 2.895 1.00 0.00 C ATOM 79 O GLY A 5 6.198 9.321 1.828 1.00 0.00 O ATOM 0 H GLY A 5 4.714 8.237 5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.077 9.237 3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.279 10.490 3.977 1.00 0.00 H new ATOM 83 N GLN A 6 6.530 7.608 3.221 1.00 0.00 N ATOM 84 CA GLN A 6 7.421 6.832 2.305 1.00 0.00 C ATOM 85 C GLN A 6 6.589 5.834 1.487 1.00 0.00 C ATOM 86 O GLN A 6 5.426 5.606 1.764 1.00 0.00 O ATOM 87 CB GLN A 6 8.467 6.106 3.184 1.00 0.00 C ATOM 88 CG GLN A 6 9.570 5.391 2.371 1.00 0.00 C ATOM 89 CD GLN A 6 10.318 6.388 1.479 1.00 0.00 C ATOM 90 OE1 GLN A 6 10.172 6.395 0.272 1.00 0.00 O ATOM 91 NE2 GLN A 6 11.128 7.245 2.039 1.00 0.00 N ATOM 0 H GLN A 6 6.363 7.152 4.118 1.00 0.00 H new ATOM 0 HA GLN A 6 7.926 7.488 1.596 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.932 6.830 3.853 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.957 5.374 3.811 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.271 4.905 3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.126 4.608 1.757 1.00 0.00 H new ATOM 0 HE21 GLN A 6 11.253 7.242 3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.636 7.917 1.464 1.00 0.00 H new ATOM 100 N SER A 7 7.232 5.273 0.497 1.00 0.00 N ATOM 101 CA SER A 7 6.586 4.278 -0.403 1.00 0.00 C ATOM 102 C SER A 7 6.083 3.047 0.367 1.00 0.00 C ATOM 103 O SER A 7 6.851 2.355 1.004 1.00 0.00 O ATOM 104 CB SER A 7 7.610 3.851 -1.465 1.00 0.00 C ATOM 105 OG SER A 7 8.809 3.577 -0.748 1.00 0.00 O ATOM 0 H SER A 7 8.207 5.471 0.270 1.00 0.00 H new ATOM 0 HA SER A 7 5.716 4.740 -0.869 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.268 2.970 -2.009 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.764 4.640 -2.201 1.00 0.00 H new ATOM 0 HG SER A 7 9.508 3.295 -1.375 1.00 0.00 H new ATOM 111 N CYS A 8 4.799 2.826 0.277 1.00 0.00 N ATOM 112 CA CYS A 8 4.143 1.667 0.963 1.00 0.00 C ATOM 113 C CYS A 8 2.808 1.368 0.263 1.00 0.00 C ATOM 114 O CYS A 8 2.552 1.860 -0.820 1.00 0.00 O ATOM 115 CB CYS A 8 3.896 2.041 2.419 1.00 0.00 C ATOM 116 SG CYS A 8 2.667 3.348 2.650 1.00 0.00 S ATOM 0 H CYS A 8 4.159 3.414 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 8 4.779 0.783 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.571 1.153 2.961 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.838 2.360 2.865 1.00 0.00 H new ATOM 121 N ARG A 9 2.001 0.566 0.911 1.00 0.00 N ATOM 122 CA ARG A 9 0.661 0.183 0.362 1.00 0.00 C ATOM 123 C ARG A 9 -0.307 -0.079 1.521 1.00 0.00 C ATOM 124 O ARG A 9 0.085 -0.592 2.553 1.00 0.00 O ATOM 125 CB ARG A 9 0.792 -1.097 -0.493 1.00 0.00 C ATOM 126 CG ARG A 9 1.327 -0.738 -1.901 1.00 0.00 C ATOM 127 CD ARG A 9 0.896 -1.809 -2.917 1.00 0.00 C ATOM 128 NE ARG A 9 1.538 -3.108 -2.546 1.00 0.00 N ATOM 129 CZ ARG A 9 1.362 -4.187 -3.268 1.00 0.00 C ATOM 130 NH1 ARG A 9 0.617 -4.152 -4.341 1.00 0.00 N ATOM 131 NH2 ARG A 9 1.951 -5.286 -2.884 1.00 0.00 N ATOM 0 H ARG A 9 2.218 0.151 1.817 1.00 0.00 H new ATOM 0 HA ARG A 9 0.282 0.994 -0.259 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.467 -1.802 -0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.177 -1.589 -0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.947 0.237 -2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.414 -0.664 -1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.189 -1.911 -2.921 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.192 -1.515 -3.924 1.00 0.00 H new ATOM 0 HE ARG A 9 2.125 -3.155 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.168 -3.280 -4.622 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.485 -4.996 -4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.529 -5.288 -2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.834 -6.143 -3.424 1.00 0.00 H new ATOM 145 N LYS A 10 -1.551 0.282 1.318 1.00 0.00 N ATOM 146 CA LYS A 10 -2.587 0.076 2.369 1.00 0.00 C ATOM 147 C LYS A 10 -2.690 -1.435 2.543 1.00 0.00 C ATOM 148 O LYS A 10 -2.483 -2.160 1.589 1.00 0.00 O ATOM 149 CB LYS A 10 -3.931 0.658 1.884 1.00 0.00 C ATOM 150 CG LYS A 10 -4.973 0.644 3.028 1.00 0.00 C ATOM 151 CD LYS A 10 -4.749 1.869 3.932 1.00 0.00 C ATOM 152 CE LYS A 10 -5.538 1.717 5.237 1.00 0.00 C ATOM 153 NZ LYS A 10 -5.483 2.996 5.998 1.00 0.00 N ATOM 0 H LYS A 10 -1.892 0.714 0.460 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.335 0.569 3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.785 1.678 1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.302 0.077 1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.982 0.660 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.880 -0.274 3.609 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.687 1.978 4.152 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.062 2.775 3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.573 1.454 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.121 0.907 5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.853 2.845 6.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.498 3.325 6.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.060 3.713 5.514 1.00 0.00 H new ATOM 167 N THR A 11 -3.000 -1.855 3.743 1.00 0.00 N ATOM 168 CA THR A 11 -3.134 -3.314 4.062 1.00 0.00 C ATOM 169 C THR A 11 -1.747 -3.963 4.220 1.00 0.00 C ATOM 170 O THR A 11 -1.608 -4.932 4.943 1.00 0.00 O ATOM 171 CB THR A 11 -3.919 -4.050 2.929 1.00 0.00 C ATOM 172 OG1 THR A 11 -5.022 -3.207 2.619 1.00 0.00 O ATOM 173 CG2 THR A 11 -4.573 -5.313 3.450 1.00 0.00 C ATOM 0 H THR A 11 -3.170 -1.235 4.535 1.00 0.00 H new ATOM 0 HA THR A 11 -3.682 -3.404 5.000 1.00 0.00 H new ATOM 0 HB THR A 11 -3.238 -4.272 2.107 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.557 -3.617 1.907 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.112 -5.804 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.808 -5.986 3.837 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.270 -5.059 4.248 1.00 0.00 H new ATOM 181 N SER A 12 -0.763 -3.416 3.545 1.00 0.00 N ATOM 182 CA SER A 12 0.627 -3.958 3.621 1.00 0.00 C ATOM 183 C SER A 12 1.297 -3.447 4.899 1.00 0.00 C ATOM 184 O SER A 12 2.021 -4.175 5.551 1.00 0.00 O ATOM 185 CB SER A 12 1.431 -3.489 2.392 1.00 0.00 C ATOM 186 OG SER A 12 2.673 -4.170 2.497 1.00 0.00 O ATOM 0 H SER A 12 -0.869 -2.605 2.936 1.00 0.00 H new ATOM 0 HA SER A 12 0.596 -5.047 3.635 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.918 -3.740 1.463 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.570 -2.408 2.398 1.00 0.00 H new ATOM 0 HG SER A 12 3.247 -3.923 1.742 1.00 0.00 H new ATOM 192 N TYR A 13 1.020 -2.201 5.200 1.00 0.00 N ATOM 193 CA TYR A 13 1.583 -1.523 6.410 1.00 0.00 C ATOM 194 C TYR A 13 3.108 -1.714 6.475 1.00 0.00 C ATOM 195 O TYR A 13 3.693 -1.869 7.531 1.00 0.00 O ATOM 196 CB TYR A 13 0.891 -2.119 7.659 1.00 0.00 C ATOM 197 CG TYR A 13 -0.638 -2.001 7.512 1.00 0.00 C ATOM 198 CD1 TYR A 13 -1.243 -0.770 7.340 1.00 0.00 C ATOM 199 CD2 TYR A 13 -1.433 -3.131 7.546 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.611 -0.672 7.205 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.801 -3.031 7.412 1.00 0.00 C ATOM 202 CZ TYR A 13 -3.401 -1.802 7.240 1.00 0.00 C ATOM 203 OH TYR A 13 -4.771 -1.706 7.103 1.00 0.00 O ATOM 0 H TYR A 13 0.408 -1.608 4.639 1.00 0.00 H new ATOM 0 HA TYR A 13 1.396 -0.450 6.364 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.175 -3.164 7.780 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.221 -1.594 8.555 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.638 0.124 7.311 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.978 -4.101 7.679 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.068 0.297 7.071 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.408 -3.924 7.442 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.168 -2.601 7.151 1.00 0.00 H new ATOM 213 N ASP A 14 3.692 -1.692 5.301 1.00 0.00 N ATOM 214 CA ASP A 14 5.171 -1.859 5.145 1.00 0.00 C ATOM 215 C ASP A 14 5.945 -0.796 5.940 1.00 0.00 C ATOM 216 O ASP A 14 7.103 -0.980 6.267 1.00 0.00 O ATOM 217 CB ASP A 14 5.511 -1.756 3.644 1.00 0.00 C ATOM 218 CG ASP A 14 6.767 -2.590 3.335 1.00 0.00 C ATOM 219 OD1 ASP A 14 7.836 -2.130 3.703 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.584 -3.644 2.748 1.00 0.00 O ATOM 0 H ASP A 14 3.191 -1.562 4.422 1.00 0.00 H new ATOM 0 HA ASP A 14 5.466 -2.832 5.538 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.671 -2.111 3.046 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.679 -0.714 3.370 1.00 0.00 H new ATOM 225 N CYS A 15 5.270 0.290 6.224 1.00 0.00 N ATOM 226 CA CYS A 15 5.902 1.400 6.992 1.00 0.00 C ATOM 227 C CYS A 15 6.148 1.033 8.449 1.00 0.00 C ATOM 228 O CYS A 15 5.442 0.241 9.043 1.00 0.00 O ATOM 229 CB CYS A 15 5.003 2.640 6.946 1.00 0.00 C ATOM 230 SG CYS A 15 4.030 2.890 5.445 1.00 0.00 S ATOM 0 H CYS A 15 4.300 0.454 5.953 1.00 0.00 H new ATOM 0 HA CYS A 15 6.866 1.600 6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.316 2.592 7.791 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.630 3.519 7.094 1.00 0.00 H new ATOM 235 N CYS A 16 7.173 1.662 8.954 1.00 0.00 N ATOM 236 CA CYS A 16 7.629 1.492 10.359 1.00 0.00 C ATOM 237 C CYS A 16 6.427 1.733 11.270 1.00 0.00 C ATOM 238 O CYS A 16 5.999 0.883 12.026 1.00 0.00 O ATOM 239 CB CYS A 16 8.717 2.498 10.580 1.00 0.00 C ATOM 240 SG CYS A 16 10.307 2.220 9.760 1.00 0.00 S ATOM 0 H CYS A 16 7.740 2.320 8.419 1.00 0.00 H new ATOM 0 HA CYS A 16 8.017 0.496 10.571 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.342 3.471 10.262 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.901 2.562 11.653 1.00 0.00 H new ATOM 245 N SER A 17 5.942 2.933 11.119 1.00 0.00 N ATOM 246 CA SER A 17 4.759 3.420 11.888 1.00 0.00 C ATOM 247 C SER A 17 3.466 2.733 11.396 1.00 0.00 C ATOM 248 O SER A 17 2.469 2.743 12.091 1.00 0.00 O ATOM 249 CB SER A 17 4.650 4.945 11.698 1.00 0.00 C ATOM 250 OG SER A 17 3.540 5.333 12.494 1.00 0.00 O ATOM 0 H SER A 17 6.329 3.620 10.473 1.00 0.00 H new ATOM 0 HA SER A 17 4.886 3.179 12.943 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.562 5.449 12.018 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.494 5.203 10.650 1.00 0.00 H new ATOM 0 HG SER A 17 2.866 4.622 12.484 1.00 0.00 H new ATOM 256 N GLY A 18 3.520 2.157 10.216 1.00 0.00 N ATOM 257 CA GLY A 18 2.322 1.463 9.638 1.00 0.00 C ATOM 258 C GLY A 18 1.206 2.479 9.334 1.00 0.00 C ATOM 259 O GLY A 18 0.043 2.129 9.272 1.00 0.00 O ATOM 0 H GLY A 18 4.350 2.138 9.624 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.603 0.939 8.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.957 0.711 10.338 1.00 0.00 H new ATOM 263 N SER A 19 1.619 3.708 9.150 1.00 0.00 N ATOM 264 CA SER A 19 0.685 4.841 8.847 1.00 0.00 C ATOM 265 C SER A 19 0.058 4.756 7.446 1.00 0.00 C ATOM 266 O SER A 19 -0.913 5.436 7.174 1.00 0.00 O ATOM 267 CB SER A 19 1.476 6.153 8.977 1.00 0.00 C ATOM 268 OG SER A 19 0.931 6.812 10.112 1.00 0.00 O ATOM 0 H SER A 19 2.600 3.983 9.199 1.00 0.00 H new ATOM 0 HA SER A 19 -0.142 4.793 9.555 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.540 5.958 9.109 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.373 6.764 8.081 1.00 0.00 H new ATOM 0 HG SER A 19 0.864 7.773 9.932 1.00 0.00 H new ATOM 274 N CYS A 20 0.641 3.931 6.612 1.00 0.00 N ATOM 275 CA CYS A 20 0.156 3.732 5.204 1.00 0.00 C ATOM 276 C CYS A 20 -1.350 3.814 4.958 1.00 0.00 C ATOM 277 O CYS A 20 -2.155 3.344 5.739 1.00 0.00 O ATOM 278 CB CYS A 20 0.646 2.371 4.675 1.00 0.00 C ATOM 279 SG CYS A 20 0.907 2.385 2.885 1.00 0.00 S ATOM 0 H CYS A 20 1.457 3.369 6.853 1.00 0.00 H new ATOM 0 HA CYS A 20 0.578 4.586 4.674 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.578 2.104 5.174 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.083 1.601 4.928 1.00 0.00 H new ATOM 284 N GLY A 21 -1.649 4.428 3.839 1.00 0.00 N ATOM 285 CA GLY A 21 -3.069 4.619 3.408 1.00 0.00 C ATOM 286 C GLY A 21 -3.255 5.974 2.721 1.00 0.00 C ATOM 287 O GLY A 21 -4.367 6.377 2.438 1.00 0.00 O ATOM 0 H GLY A 21 -0.957 4.811 3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.357 3.819 2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.728 4.552 4.274 1.00 0.00 H new ATOM 291 N ARG A 22 -2.148 6.629 2.476 1.00 0.00 N ATOM 292 CA ARG A 22 -2.146 7.966 1.810 1.00 0.00 C ATOM 293 C ARG A 22 -1.915 7.750 0.302 1.00 0.00 C ATOM 294 O ARG A 22 -1.315 8.568 -0.366 1.00 0.00 O ATOM 295 CB ARG A 22 -1.016 8.811 2.450 1.00 0.00 C ATOM 296 CG ARG A 22 -1.566 9.683 3.605 1.00 0.00 C ATOM 297 CD ARG A 22 -1.710 8.852 4.902 1.00 0.00 C ATOM 298 NE ARG A 22 -2.961 9.280 5.602 1.00 0.00 N ATOM 299 CZ ARG A 22 -3.298 8.783 6.766 1.00 0.00 C ATOM 300 NH1 ARG A 22 -2.545 7.889 7.354 1.00 0.00 N ATOM 301 NH2 ARG A 22 -4.403 9.206 7.318 1.00 0.00 N ATOM 0 H ARG A 22 -1.220 6.281 2.717 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.091 8.493 1.939 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.233 8.153 2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.560 9.449 1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.897 10.526 3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.534 10.097 3.324 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.752 7.788 4.668 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.844 9.003 5.547 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.565 9.975 5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.685 7.572 6.906 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.818 7.509 8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.976 9.904 6.843 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.694 8.839 8.224 1.00 0.00 H new ATOM 315 N SER A 23 -2.413 6.625 -0.156 1.00 0.00 N ATOM 316 CA SER A 23 -2.329 6.175 -1.584 1.00 0.00 C ATOM 317 C SER A 23 -0.866 6.041 -2.038 1.00 0.00 C ATOM 318 O SER A 23 -0.299 6.892 -2.695 1.00 0.00 O ATOM 319 CB SER A 23 -3.144 7.193 -2.487 1.00 0.00 C ATOM 320 OG SER A 23 -2.405 8.396 -2.626 1.00 0.00 O ATOM 0 H SER A 23 -2.904 5.961 0.442 1.00 0.00 H new ATOM 0 HA SER A 23 -2.771 5.184 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.334 6.755 -3.467 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.115 7.400 -2.036 1.00 0.00 H new ATOM 0 HG SER A 23 -1.488 8.255 -2.311 1.00 0.00 H new ATOM 326 N GLY A 24 -0.304 4.926 -1.638 1.00 0.00 N ATOM 327 CA GLY A 24 1.117 4.607 -1.974 1.00 0.00 C ATOM 328 C GLY A 24 2.094 5.299 -1.014 1.00 0.00 C ATOM 329 O GLY A 24 3.286 5.075 -1.093 1.00 0.00 O ATOM 0 H GLY A 24 -0.779 4.213 -1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.268 3.528 -1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.328 4.919 -2.997 1.00 0.00 H new ATOM 333 N LYS A 25 1.560 6.117 -0.138 1.00 0.00 N ATOM 334 CA LYS A 25 2.398 6.855 0.855 1.00 0.00 C ATOM 335 C LYS A 25 2.052 6.401 2.282 1.00 0.00 C ATOM 336 O LYS A 25 0.951 5.950 2.560 1.00 0.00 O ATOM 337 CB LYS A 25 2.133 8.367 0.599 1.00 0.00 C ATOM 338 CG LYS A 25 2.360 9.270 1.806 1.00 0.00 C ATOM 339 CD LYS A 25 1.951 10.717 1.441 1.00 0.00 C ATOM 340 CE LYS A 25 2.063 11.618 2.680 1.00 0.00 C ATOM 341 NZ LYS A 25 3.493 11.940 2.946 1.00 0.00 N ATOM 0 H LYS A 25 0.560 6.306 -0.070 1.00 0.00 H new ATOM 0 HA LYS A 25 3.463 6.652 0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.778 8.702 -0.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.104 8.489 0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.775 8.917 2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.407 9.240 2.106 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.592 11.096 0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.929 10.731 1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.497 12.537 2.525 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.627 11.118 3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.682 11.865 3.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.101 11.272 2.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.696 12.909 2.627 1.00 0.00 H new ATOM 355 N CYS A 26 3.037 6.544 3.137 1.00 0.00 N ATOM 356 CA CYS A 26 2.872 6.145 4.563 1.00 0.00 C ATOM 357 C CYS A 26 2.158 7.223 5.385 1.00 0.00 C ATOM 358 O CYS A 26 2.745 8.168 5.873 1.00 0.00 O ATOM 359 CB CYS A 26 4.264 5.844 5.113 1.00 0.00 C ATOM 360 SG CYS A 26 5.047 4.343 4.484 1.00 0.00 S ATOM 0 H CYS A 26 3.954 6.924 2.902 1.00 0.00 H new ATOM 0 HA CYS A 26 2.237 5.262 4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.913 6.691 4.891 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.197 5.770 6.198 1.00 0.00 H new HETATM 365 N NH2 A 27 0.871 7.110 5.557 1.00 0.00 N TER 368 NH2 A 27