USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 180 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 4 LYS NZ :NH3+ -123:sc= 1.22 (180deg=-0.268) USER MOD Set 1.2: A 17 SER OG : rot 128:sc= 0.0465 USER MOD Set 1.3: A 19 SER OG : rot -90:sc= 1.41 USER MOD Single : A 1 CYS N :NH3+ -138:sc= 0.568 (180deg=0.0583) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN :FLIP amide:sc= -0.904 F(o=-2.1,f=-0.9) USER MOD Single : A 7 SER OG : rot 31:sc= 0.417 USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= -3.15! (180deg=-4.16!) USER MOD Single : A 11 THR OG1 : rot 1:sc= 0.559 USER MOD Single : A 12 SER OG : rot -107:sc= 0.744 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -64:sc= 1.08 USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= -0.0892 (180deg=-0.161) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.866 -1.143 7.614 1.00 0.00 N ATOM 2 CA CYS A 1 10.502 -0.654 7.271 1.00 0.00 C ATOM 3 C CYS A 1 10.595 0.727 6.598 1.00 0.00 C ATOM 4 O CYS A 1 11.674 1.267 6.449 1.00 0.00 O ATOM 5 CB CYS A 1 9.662 -0.568 8.559 1.00 0.00 C ATOM 6 SG CYS A 1 10.448 0.010 10.086 1.00 0.00 S ATOM 0 H1 CYS A 1 11.940 -2.155 7.385 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.573 -0.612 7.067 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.039 -1.005 8.630 1.00 0.00 H new ATOM 0 HA CYS A 1 10.026 -1.345 6.575 1.00 0.00 H new ATOM 0 HB2 CYS A 1 8.816 0.088 8.356 1.00 0.00 H new ATOM 0 HB3 CYS A 1 9.256 -1.561 8.754 1.00 0.00 H new ATOM 13 N LYS A 2 9.460 1.263 6.212 1.00 0.00 N ATOM 14 CA LYS A 2 9.434 2.606 5.538 1.00 0.00 C ATOM 15 C LYS A 2 9.266 3.729 6.572 1.00 0.00 C ATOM 16 O LYS A 2 9.048 3.472 7.739 1.00 0.00 O ATOM 17 CB LYS A 2 8.259 2.662 4.511 1.00 0.00 C ATOM 18 CG LYS A 2 8.009 1.295 3.827 1.00 0.00 C ATOM 19 CD LYS A 2 9.176 0.939 2.883 1.00 0.00 C ATOM 20 CE LYS A 2 8.883 -0.411 2.212 1.00 0.00 C ATOM 21 NZ LYS A 2 10.055 -0.834 1.397 1.00 0.00 N ATOM 0 H LYS A 2 8.546 0.827 6.335 1.00 0.00 H new ATOM 0 HA LYS A 2 10.381 2.748 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.350 2.983 5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.480 3.411 3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.897 0.519 4.584 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.076 1.329 3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.300 1.716 2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.110 0.886 3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.664 -1.164 2.969 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.999 -0.329 1.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.852 -1.748 0.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.244 -0.120 0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 10.889 -0.929 2.011 1.00 0.00 H new ATOM 35 N LEU A 3 9.375 4.947 6.106 1.00 0.00 N ATOM 36 CA LEU A 3 9.239 6.149 6.972 1.00 0.00 C ATOM 37 C LEU A 3 7.899 6.842 6.651 1.00 0.00 C ATOM 38 O LEU A 3 7.226 6.488 5.701 1.00 0.00 O ATOM 39 CB LEU A 3 10.485 7.022 6.655 1.00 0.00 C ATOM 40 CG LEU A 3 10.767 8.149 7.686 1.00 0.00 C ATOM 41 CD1 LEU A 3 9.937 9.407 7.346 1.00 0.00 C ATOM 42 CD2 LEU A 3 10.514 7.674 9.137 1.00 0.00 C ATOM 0 H LEU A 3 9.559 5.160 5.126 1.00 0.00 H new ATOM 0 HA LEU A 3 9.213 5.931 8.040 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.360 6.375 6.596 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.355 7.473 5.671 1.00 0.00 H new ATOM 0 HG LEU A 3 11.823 8.410 7.622 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.145 10.188 8.077 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.204 9.761 6.350 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.876 9.160 7.371 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.722 8.490 9.829 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.474 7.365 9.243 1.00 0.00 H new ATOM 0 HD23 LEU A 3 11.167 6.831 9.363 1.00 0.00 H new ATOM 54 N LYS A 4 7.548 7.813 7.457 1.00 0.00 N ATOM 55 CA LYS A 4 6.274 8.562 7.252 1.00 0.00 C ATOM 56 C LYS A 4 6.296 9.255 5.880 1.00 0.00 C ATOM 57 O LYS A 4 7.177 10.032 5.565 1.00 0.00 O ATOM 58 CB LYS A 4 6.135 9.584 8.392 1.00 0.00 C ATOM 59 CG LYS A 4 4.660 10.047 8.511 1.00 0.00 C ATOM 60 CD LYS A 4 3.812 8.972 9.245 1.00 0.00 C ATOM 61 CE LYS A 4 3.963 9.143 10.769 1.00 0.00 C ATOM 62 NZ LYS A 4 3.177 8.096 11.480 1.00 0.00 N ATOM 0 H LYS A 4 8.099 8.121 8.258 1.00 0.00 H new ATOM 0 HA LYS A 4 5.418 7.887 7.267 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.462 9.140 9.332 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.780 10.442 8.203 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.611 10.991 9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.248 10.229 7.518 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.764 9.065 8.961 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.135 7.974 8.947 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.014 9.073 11.049 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.619 10.133 11.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.498 8.549 12.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.663 7.517 10.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.821 7.490 12.027 1.00 0.00 H new ATOM 76 N GLY A 5 5.292 8.920 5.119 1.00 0.00 N ATOM 77 CA GLY A 5 5.098 9.452 3.741 1.00 0.00 C ATOM 78 C GLY A 5 6.182 8.923 2.794 1.00 0.00 C ATOM 79 O GLY A 5 6.650 9.627 1.921 1.00 0.00 O ATOM 0 H GLY A 5 4.564 8.268 5.412 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.114 9.165 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.126 10.541 3.760 1.00 0.00 H new ATOM 83 N GLN A 6 6.537 7.683 3.020 1.00 0.00 N ATOM 84 CA GLN A 6 7.563 6.985 2.195 1.00 0.00 C ATOM 85 C GLN A 6 6.781 5.905 1.412 1.00 0.00 C ATOM 86 O GLN A 6 5.642 5.610 1.732 1.00 0.00 O ATOM 87 CB GLN A 6 8.614 6.354 3.130 1.00 0.00 C ATOM 88 CG GLN A 6 9.930 6.106 2.361 1.00 0.00 C ATOM 89 CD GLN A 6 10.716 4.969 3.024 1.00 0.00 C ATOM 90 OE1 GLN A 6 11.424 5.224 4.090 1.00 0.00 O flip ATOM 91 NE2 GLN A 6 10.692 3.840 2.577 1.00 0.00 N flip ATOM 0 H GLN A 6 6.143 7.110 3.767 1.00 0.00 H new ATOM 0 HA GLN A 6 8.096 7.650 1.515 1.00 0.00 H new ATOM 0 HB2 GLN A 6 8.799 7.012 3.979 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.236 5.414 3.532 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.713 5.853 1.323 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.531 7.016 2.348 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.141 3.633 1.744 1.00 0.00 H new ATOM 0 HE22 GLN A 6 11.223 3.099 3.035 1.00 0.00 H new ATOM 100 N SER A 7 7.416 5.354 0.410 1.00 0.00 N ATOM 101 CA SER A 7 6.792 4.298 -0.445 1.00 0.00 C ATOM 102 C SER A 7 6.306 3.055 0.328 1.00 0.00 C ATOM 103 O SER A 7 7.079 2.392 0.991 1.00 0.00 O ATOM 104 CB SER A 7 7.828 3.890 -1.502 1.00 0.00 C ATOM 105 OG SER A 7 8.991 3.542 -0.764 1.00 0.00 O ATOM 0 H SER A 7 8.369 5.599 0.141 1.00 0.00 H new ATOM 0 HA SER A 7 5.892 4.721 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.473 3.049 -2.098 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.030 4.708 -2.193 1.00 0.00 H new ATOM 0 HG SER A 7 8.729 3.186 0.111 1.00 0.00 H new ATOM 111 N CYS A 8 5.028 2.792 0.207 1.00 0.00 N ATOM 112 CA CYS A 8 4.391 1.616 0.889 1.00 0.00 C ATOM 113 C CYS A 8 3.095 1.242 0.151 1.00 0.00 C ATOM 114 O CYS A 8 2.873 1.651 -0.974 1.00 0.00 O ATOM 115 CB CYS A 8 4.079 2.002 2.334 1.00 0.00 C ATOM 116 SG CYS A 8 2.806 3.274 2.507 1.00 0.00 S ATOM 0 H CYS A 8 4.383 3.355 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 8 5.064 0.759 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.761 1.111 2.875 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.995 2.354 2.809 1.00 0.00 H new ATOM 121 N ARG A 9 2.280 0.465 0.817 1.00 0.00 N ATOM 122 CA ARG A 9 0.974 0.014 0.244 1.00 0.00 C ATOM 123 C ARG A 9 -0.043 -0.120 1.388 1.00 0.00 C ATOM 124 O ARG A 9 0.278 -0.635 2.441 1.00 0.00 O ATOM 125 CB ARG A 9 1.179 -1.343 -0.460 1.00 0.00 C ATOM 126 CG ARG A 9 -0.183 -1.873 -0.976 1.00 0.00 C ATOM 127 CD ARG A 9 0.015 -2.640 -2.294 1.00 0.00 C ATOM 128 NE ARG A 9 -1.332 -2.951 -2.869 1.00 0.00 N ATOM 129 CZ ARG A 9 -2.053 -2.044 -3.482 1.00 0.00 C ATOM 130 NH1 ARG A 9 -1.618 -0.819 -3.613 1.00 0.00 N ATOM 131 NH2 ARG A 9 -3.216 -2.403 -3.954 1.00 0.00 N ATOM 0 H ARG A 9 2.469 0.116 1.756 1.00 0.00 H new ATOM 0 HA ARG A 9 0.601 0.735 -0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.875 -1.231 -1.291 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.621 -2.060 0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.634 -2.527 -0.230 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.871 -1.042 -1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.598 -2.043 -2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.573 -3.560 -2.117 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.700 -3.898 -2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.707 -0.558 -3.236 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.190 -0.123 -4.092 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.538 -3.364 -3.840 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.803 -1.722 -4.437 1.00 0.00 H new ATOM 145 N LYS A 10 -1.240 0.355 1.141 1.00 0.00 N ATOM 146 CA LYS A 10 -2.328 0.288 2.168 1.00 0.00 C ATOM 147 C LYS A 10 -2.506 -1.147 2.694 1.00 0.00 C ATOM 148 O LYS A 10 -2.273 -2.098 1.972 1.00 0.00 O ATOM 149 CB LYS A 10 -3.645 0.794 1.528 1.00 0.00 C ATOM 150 CG LYS A 10 -4.060 -0.083 0.309 1.00 0.00 C ATOM 151 CD LYS A 10 -4.148 0.782 -0.966 1.00 0.00 C ATOM 152 CE LYS A 10 -4.691 -0.077 -2.123 1.00 0.00 C ATOM 153 NZ LYS A 10 -4.213 0.467 -3.426 1.00 0.00 N ATOM 0 H LYS A 10 -1.513 0.792 0.261 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.060 0.917 3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.441 0.783 2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.522 1.829 1.208 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.335 -0.884 0.164 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.023 -0.556 0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.801 1.638 -0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.165 1.177 -1.221 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.361 -1.109 -2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.781 -0.086 -2.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.089 -0.313 -4.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.912 1.141 -3.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.304 0.953 -3.287 1.00 0.00 H new ATOM 167 N THR A 11 -2.909 -1.237 3.939 1.00 0.00 N ATOM 168 CA THR A 11 -3.141 -2.546 4.643 1.00 0.00 C ATOM 169 C THR A 11 -1.976 -3.550 4.493 1.00 0.00 C ATOM 170 O THR A 11 -2.135 -4.727 4.754 1.00 0.00 O ATOM 171 CB THR A 11 -4.471 -3.195 4.112 1.00 0.00 C ATOM 172 OG1 THR A 11 -4.266 -3.543 2.750 1.00 0.00 O ATOM 173 CG2 THR A 11 -5.624 -2.174 4.078 1.00 0.00 C ATOM 0 H THR A 11 -3.095 -0.422 4.523 1.00 0.00 H new ATOM 0 HA THR A 11 -3.214 -2.319 5.707 1.00 0.00 H new ATOM 0 HB THR A 11 -4.715 -4.035 4.762 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.354 -3.303 2.485 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.527 -2.657 3.706 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.804 -1.794 5.084 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.358 -1.347 3.420 1.00 0.00 H new ATOM 181 N SER A 12 -0.840 -3.043 4.077 1.00 0.00 N ATOM 182 CA SER A 12 0.383 -3.885 3.884 1.00 0.00 C ATOM 183 C SER A 12 1.360 -3.613 5.040 1.00 0.00 C ATOM 184 O SER A 12 2.280 -4.373 5.271 1.00 0.00 O ATOM 185 CB SER A 12 1.019 -3.520 2.535 1.00 0.00 C ATOM 186 OG SER A 12 1.762 -4.676 2.178 1.00 0.00 O ATOM 0 H SER A 12 -0.707 -2.056 3.858 1.00 0.00 H new ATOM 0 HA SER A 12 0.130 -4.945 3.882 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.261 -3.287 1.787 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.662 -2.644 2.621 1.00 0.00 H new ATOM 0 HG SER A 12 2.719 -4.497 2.290 1.00 0.00 H new ATOM 192 N TYR A 13 1.109 -2.520 5.722 1.00 0.00 N ATOM 193 CA TYR A 13 1.928 -2.068 6.891 1.00 0.00 C ATOM 194 C TYR A 13 3.449 -2.101 6.655 1.00 0.00 C ATOM 195 O TYR A 13 4.219 -2.351 7.564 1.00 0.00 O ATOM 196 CB TYR A 13 1.532 -2.960 8.091 1.00 0.00 C ATOM 197 CG TYR A 13 -0.004 -3.049 8.170 1.00 0.00 C ATOM 198 CD1 TYR A 13 -0.751 -1.990 8.650 1.00 0.00 C ATOM 199 CD2 TYR A 13 -0.659 -4.193 7.751 1.00 0.00 C ATOM 200 CE1 TYR A 13 -2.126 -2.074 8.710 1.00 0.00 C ATOM 201 CE2 TYR A 13 -2.034 -4.275 7.810 1.00 0.00 C ATOM 202 CZ TYR A 13 -2.777 -3.217 8.290 1.00 0.00 C ATOM 203 OH TYR A 13 -4.154 -3.297 8.348 1.00 0.00 O ATOM 0 H TYR A 13 0.333 -1.895 5.503 1.00 0.00 H new ATOM 0 HA TYR A 13 1.712 -1.016 7.076 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.961 -3.956 7.977 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.932 -2.545 9.016 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.254 -1.090 8.981 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.088 -5.029 7.374 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.698 -1.240 9.088 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.533 -5.174 7.478 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.445 -4.170 8.012 1.00 0.00 H new ATOM 213 N ASP A 14 3.832 -1.841 5.431 1.00 0.00 N ATOM 214 CA ASP A 14 5.281 -1.834 5.055 1.00 0.00 C ATOM 215 C ASP A 14 6.035 -0.792 5.893 1.00 0.00 C ATOM 216 O ASP A 14 7.172 -0.997 6.275 1.00 0.00 O ATOM 217 CB ASP A 14 5.387 -1.499 3.559 1.00 0.00 C ATOM 218 CG ASP A 14 5.284 -2.791 2.733 1.00 0.00 C ATOM 219 OD1 ASP A 14 4.207 -3.366 2.761 1.00 0.00 O ATOM 220 OD2 ASP A 14 6.284 -3.128 2.119 1.00 0.00 O ATOM 0 H ASP A 14 3.194 -1.630 4.664 1.00 0.00 H new ATOM 0 HA ASP A 14 5.727 -2.810 5.248 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.593 -0.809 3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.334 -0.999 3.354 1.00 0.00 H new ATOM 225 N CYS A 15 5.357 0.299 6.148 1.00 0.00 N ATOM 226 CA CYS A 15 5.959 1.400 6.951 1.00 0.00 C ATOM 227 C CYS A 15 6.151 0.995 8.404 1.00 0.00 C ATOM 228 O CYS A 15 5.440 0.165 8.940 1.00 0.00 O ATOM 229 CB CYS A 15 5.051 2.634 6.894 1.00 0.00 C ATOM 230 SG CYS A 15 4.115 2.867 5.368 1.00 0.00 S ATOM 0 H CYS A 15 4.404 0.473 5.830 1.00 0.00 H new ATOM 0 HA CYS A 15 6.937 1.625 6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.346 2.579 7.723 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.666 3.519 7.057 1.00 0.00 H new ATOM 235 N CYS A 16 7.136 1.628 8.975 1.00 0.00 N ATOM 236 CA CYS A 16 7.517 1.404 10.396 1.00 0.00 C ATOM 237 C CYS A 16 6.286 1.657 11.262 1.00 0.00 C ATOM 238 O CYS A 16 5.811 0.801 11.982 1.00 0.00 O ATOM 239 CB CYS A 16 8.619 2.361 10.711 1.00 0.00 C ATOM 240 SG CYS A 16 10.257 2.019 10.016 1.00 0.00 S ATOM 0 H CYS A 16 7.714 2.318 8.495 1.00 0.00 H new ATOM 0 HA CYS A 16 7.862 0.387 10.583 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.311 3.350 10.372 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.719 2.412 11.795 1.00 0.00 H new ATOM 245 N SER A 17 5.832 2.872 11.125 1.00 0.00 N ATOM 246 CA SER A 17 4.628 3.354 11.867 1.00 0.00 C ATOM 247 C SER A 17 3.346 2.682 11.334 1.00 0.00 C ATOM 248 O SER A 17 2.310 2.757 11.966 1.00 0.00 O ATOM 249 CB SER A 17 4.529 4.885 11.702 1.00 0.00 C ATOM 250 OG SER A 17 4.362 5.092 10.304 1.00 0.00 O ATOM 0 H SER A 17 6.255 3.570 10.514 1.00 0.00 H new ATOM 0 HA SER A 17 4.727 3.094 12.921 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.688 5.290 12.265 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.427 5.381 12.070 1.00 0.00 H new ATOM 0 HG SER A 17 3.577 5.658 10.149 1.00 0.00 H new ATOM 256 N GLY A 18 3.457 2.045 10.189 1.00 0.00 N ATOM 257 CA GLY A 18 2.281 1.356 9.565 1.00 0.00 C ATOM 258 C GLY A 18 1.199 2.395 9.229 1.00 0.00 C ATOM 259 O GLY A 18 0.018 2.104 9.242 1.00 0.00 O ATOM 0 H GLY A 18 4.323 1.973 9.655 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.590 0.832 8.661 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.881 0.606 10.247 1.00 0.00 H new ATOM 263 N SER A 19 1.669 3.579 8.938 1.00 0.00 N ATOM 264 CA SER A 19 0.786 4.735 8.586 1.00 0.00 C ATOM 265 C SER A 19 0.090 4.602 7.227 1.00 0.00 C ATOM 266 O SER A 19 -0.971 5.163 7.028 1.00 0.00 O ATOM 267 CB SER A 19 1.641 5.999 8.589 1.00 0.00 C ATOM 268 OG SER A 19 1.642 6.427 9.942 1.00 0.00 O ATOM 0 H SER A 19 2.664 3.801 8.929 1.00 0.00 H new ATOM 0 HA SER A 19 -0.011 4.770 9.329 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.652 5.794 8.237 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.223 6.762 7.932 1.00 0.00 H new ATOM 0 HG SER A 19 0.890 7.037 10.093 1.00 0.00 H new ATOM 274 N CYS A 20 0.724 3.869 6.351 1.00 0.00 N ATOM 275 CA CYS A 20 0.205 3.627 4.964 1.00 0.00 C ATOM 276 C CYS A 20 -1.308 3.686 4.734 1.00 0.00 C ATOM 277 O CYS A 20 -2.103 3.112 5.454 1.00 0.00 O ATOM 278 CB CYS A 20 0.725 2.270 4.472 1.00 0.00 C ATOM 279 SG CYS A 20 1.056 2.281 2.695 1.00 0.00 S ATOM 0 H CYS A 20 1.614 3.409 6.544 1.00 0.00 H new ATOM 0 HA CYS A 20 0.582 4.480 4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.638 2.014 5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.007 1.496 4.700 1.00 0.00 H new ATOM 284 N GLY A 21 -1.608 4.413 3.688 1.00 0.00 N ATOM 285 CA GLY A 21 -3.002 4.659 3.216 1.00 0.00 C ATOM 286 C GLY A 21 -3.095 6.128 2.764 1.00 0.00 C ATOM 287 O GLY A 21 -4.167 6.697 2.713 1.00 0.00 O ATOM 0 H GLY A 21 -0.901 4.870 3.112 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.250 3.990 2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.716 4.459 4.015 1.00 0.00 H new ATOM 291 N ARG A 22 -1.949 6.688 2.447 1.00 0.00 N ATOM 292 CA ARG A 22 -1.844 8.109 1.987 1.00 0.00 C ATOM 293 C ARG A 22 -1.845 8.153 0.448 1.00 0.00 C ATOM 294 O ARG A 22 -1.221 9.002 -0.157 1.00 0.00 O ATOM 295 CB ARG A 22 -0.535 8.704 2.573 1.00 0.00 C ATOM 296 CG ARG A 22 -0.787 9.242 3.997 1.00 0.00 C ATOM 297 CD ARG A 22 -1.338 10.677 3.924 1.00 0.00 C ATOM 298 NE ARG A 22 -1.699 11.108 5.310 1.00 0.00 N ATOM 299 CZ ARG A 22 -1.972 12.358 5.589 1.00 0.00 C ATOM 300 NH1 ARG A 22 -1.934 13.271 4.656 1.00 0.00 N ATOM 301 NH2 ARG A 22 -2.277 12.658 6.821 1.00 0.00 N ATOM 0 H ARG A 22 -1.054 6.200 2.491 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.692 8.699 2.333 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.242 7.940 2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.173 9.507 1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.494 8.598 4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.140 9.228 4.570 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.593 11.349 3.498 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.212 10.716 3.274 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.733 10.412 6.055 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.690 13.013 3.700 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.148 14.242 4.884 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.298 11.928 7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.495 13.622 7.072 1.00 0.00 H new ATOM 315 N SER A 23 -2.563 7.203 -0.099 1.00 0.00 N ATOM 316 CA SER A 23 -2.756 6.993 -1.576 1.00 0.00 C ATOM 317 C SER A 23 -1.543 6.263 -2.171 1.00 0.00 C ATOM 318 O SER A 23 -1.169 6.453 -3.312 1.00 0.00 O ATOM 319 CB SER A 23 -2.993 8.395 -2.283 1.00 0.00 C ATOM 320 OG SER A 23 -1.731 8.921 -2.675 1.00 0.00 O ATOM 0 H SER A 23 -3.061 6.512 0.462 1.00 0.00 H new ATOM 0 HA SER A 23 -3.633 6.369 -1.746 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.641 8.277 -3.152 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.495 9.083 -1.602 1.00 0.00 H new ATOM 0 HG SER A 23 -1.190 9.101 -1.878 1.00 0.00 H new ATOM 326 N GLY A 24 -0.974 5.428 -1.340 1.00 0.00 N ATOM 327 CA GLY A 24 0.221 4.624 -1.730 1.00 0.00 C ATOM 328 C GLY A 24 1.422 5.026 -0.872 1.00 0.00 C ATOM 329 O GLY A 24 2.415 4.323 -0.857 1.00 0.00 O ATOM 0 H GLY A 24 -1.296 5.267 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.012 3.562 -1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.448 4.781 -2.785 1.00 0.00 H new ATOM 333 N LYS A 25 1.304 6.140 -0.181 1.00 0.00 N ATOM 334 CA LYS A 25 2.450 6.579 0.676 1.00 0.00 C ATOM 335 C LYS A 25 2.118 6.133 2.099 1.00 0.00 C ATOM 336 O LYS A 25 1.060 5.592 2.361 1.00 0.00 O ATOM 337 CB LYS A 25 2.609 8.113 0.677 1.00 0.00 C ATOM 338 CG LYS A 25 4.075 8.495 0.834 1.00 0.00 C ATOM 339 CD LYS A 25 4.815 8.405 -0.530 1.00 0.00 C ATOM 340 CE LYS A 25 4.949 9.801 -1.165 1.00 0.00 C ATOM 341 NZ LYS A 25 3.610 10.315 -1.574 1.00 0.00 N ATOM 0 H LYS A 25 0.485 6.748 -0.174 1.00 0.00 H new ATOM 0 HA LYS A 25 3.377 6.148 0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.216 8.526 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.025 8.545 1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.152 9.508 1.229 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.553 7.834 1.557 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.803 7.968 -0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.269 7.744 -1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.408 10.488 -0.455 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.607 9.752 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.725 11.210 -2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.143 9.617 -2.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.027 10.477 -0.728 1.00 0.00 H new ATOM 355 N CYS A 26 3.053 6.391 2.969 1.00 0.00 N ATOM 356 CA CYS A 26 2.887 6.017 4.408 1.00 0.00 C ATOM 357 C CYS A 26 2.102 7.076 5.197 1.00 0.00 C ATOM 358 O CYS A 26 2.633 8.057 5.676 1.00 0.00 O ATOM 359 CB CYS A 26 4.277 5.808 4.999 1.00 0.00 C ATOM 360 SG CYS A 26 5.140 4.327 4.426 1.00 0.00 S ATOM 0 H CYS A 26 3.936 6.850 2.746 1.00 0.00 H new ATOM 0 HA CYS A 26 2.302 5.100 4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.889 6.679 4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.190 5.762 6.085 1.00 0.00 H new