USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 176 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 Single : A 9 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.22) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0195 USER MOD Single : A 16 GLN : amide:sc= -0.214 X(o=-0.21,f=-0.038) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= -0.202 (180deg=-0.972) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -5.998 -8.949 3.546 1.00 0.00 N ATOM 2 CA PRO A 1 -5.169 -8.277 4.586 1.00 0.00 C ATOM 3 C PRO A 1 -3.850 -7.765 3.998 1.00 0.00 C ATOM 4 O PRO A 1 -3.364 -8.300 3.001 1.00 0.00 O ATOM 5 CB PRO A 1 -4.921 -9.300 5.700 1.00 0.00 C ATOM 6 CG PRO A 1 -5.793 -10.455 5.336 1.00 0.00 C ATOM 7 CD PRO A 1 -5.976 -10.392 3.840 1.00 0.00 C ATOM 0 H2 PRO A 1 -5.626 -8.765 2.614 1.00 0.00 H new ATOM 0 H3 PRO A 1 -6.954 -8.593 3.561 1.00 0.00 H new ATOM 0 HA PRO A 1 -5.688 -7.404 4.981 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.872 -9.592 5.746 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -5.183 -8.896 6.678 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -5.333 -11.398 5.632 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -6.753 -10.394 5.848 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -5.162 -10.894 3.317 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -6.902 -10.877 3.530 1.00 0.00 H new ATOM 17 N CYS A 2 -3.295 -6.700 4.585 1.00 0.00 N ATOM 18 CA CYS A 2 -2.071 -6.107 4.066 1.00 0.00 C ATOM 19 C CYS A 2 -0.799 -6.792 4.573 1.00 0.00 C ATOM 20 O CYS A 2 -0.529 -6.813 5.774 1.00 0.00 O ATOM 21 CB CYS A 2 -1.975 -4.643 4.463 1.00 0.00 C ATOM 22 SG CYS A 2 -3.561 -3.747 4.487 1.00 0.00 S ATOM 0 H CYS A 2 -3.674 -6.239 5.412 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.132 -6.231 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.524 -4.579 5.453 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.300 -4.138 3.772 1.00 0.00 H new ATOM 27 N PRO A 3 0.021 -7.312 3.651 1.00 0.00 N ATOM 28 CA PRO A 3 1.301 -7.948 3.977 1.00 0.00 C ATOM 29 C PRO A 3 2.399 -6.914 4.256 1.00 0.00 C ATOM 30 O PRO A 3 2.333 -5.782 3.775 1.00 0.00 O ATOM 31 CB PRO A 3 1.605 -8.752 2.721 1.00 0.00 C ATOM 32 CG PRO A 3 1.001 -7.946 1.627 1.00 0.00 C ATOM 33 CD PRO A 3 -0.224 -7.290 2.207 1.00 0.00 C ATOM 0 HA PRO A 3 1.257 -8.554 4.882 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.678 -8.880 2.578 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.169 -9.750 2.770 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.705 -7.199 1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.738 -8.578 0.779 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.346 -6.272 1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.131 -7.835 1.946 1.00 0.00 H new ATOM 41 N PRO A 4 3.402 -7.284 5.073 1.00 0.00 N ATOM 42 CA PRO A 4 4.502 -6.392 5.469 1.00 0.00 C ATOM 43 C PRO A 4 5.242 -5.747 4.297 1.00 0.00 C ATOM 44 O PRO A 4 5.814 -4.667 4.451 1.00 0.00 O ATOM 45 CB PRO A 4 5.456 -7.304 6.256 1.00 0.00 C ATOM 46 CG PRO A 4 4.990 -8.694 5.988 1.00 0.00 C ATOM 47 CD PRO A 4 3.520 -8.590 5.720 1.00 0.00 C ATOM 0 HA PRO A 4 4.114 -5.547 6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.487 -7.166 5.931 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.425 -7.078 7.322 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.513 -9.123 5.134 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.186 -9.343 6.841 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.168 -9.395 5.074 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.936 -8.641 6.639 1.00 0.00 H new ATOM 55 N VAL A 5 5.251 -6.397 3.130 1.00 0.00 N ATOM 56 CA VAL A 5 5.949 -5.834 1.986 1.00 0.00 C ATOM 57 C VAL A 5 5.200 -4.623 1.443 1.00 0.00 C ATOM 58 O VAL A 5 5.796 -3.740 0.826 1.00 0.00 O ATOM 59 CB VAL A 5 6.241 -6.865 0.866 1.00 0.00 C ATOM 60 CG1 VAL A 5 6.880 -8.123 1.431 1.00 0.00 C ATOM 61 CG2 VAL A 5 5.002 -7.200 0.062 1.00 0.00 C ATOM 0 H VAL A 5 4.793 -7.292 2.960 1.00 0.00 H new ATOM 0 HA VAL A 5 6.925 -5.513 2.350 1.00 0.00 H new ATOM 0 HB VAL A 5 6.952 -6.400 0.183 1.00 0.00 H new ATOM 0 HG11 VAL A 5 7.073 -8.828 0.622 1.00 0.00 H new ATOM 0 HG12 VAL A 5 7.819 -7.866 1.920 1.00 0.00 H new ATOM 0 HG13 VAL A 5 6.206 -8.579 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 5 5.255 -7.926 -0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 5 4.243 -7.622 0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.615 -6.294 -0.404 1.00 0.00 H new ATOM 71 N CYS A 6 3.899 -4.566 1.709 1.00 0.00 N ATOM 72 CA CYS A 6 3.079 -3.441 1.282 1.00 0.00 C ATOM 73 C CYS A 6 3.258 -2.244 2.209 1.00 0.00 C ATOM 74 O CYS A 6 3.240 -1.093 1.768 1.00 0.00 O ATOM 75 CB CYS A 6 1.616 -3.850 1.266 1.00 0.00 C ATOM 76 SG CYS A 6 1.265 -5.184 0.104 1.00 0.00 S ATOM 0 H CYS A 6 3.390 -5.288 2.219 1.00 0.00 H new ATOM 0 HA CYS A 6 3.397 -3.152 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.322 -4.163 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.006 -2.984 1.010 1.00 0.00 H new ATOM 81 N VAL A 7 3.436 -2.524 3.494 1.00 0.00 N ATOM 82 CA VAL A 7 3.625 -1.498 4.492 1.00 0.00 C ATOM 83 C VAL A 7 4.943 -0.786 4.264 1.00 0.00 C ATOM 84 O VAL A 7 5.034 0.437 4.364 1.00 0.00 O ATOM 85 CB VAL A 7 3.545 -2.129 5.904 1.00 0.00 C ATOM 86 CG1 VAL A 7 4.019 -1.178 6.991 1.00 0.00 C ATOM 87 CG2 VAL A 7 2.119 -2.586 6.153 1.00 0.00 C ATOM 0 H VAL A 7 3.452 -3.473 3.867 1.00 0.00 H new ATOM 0 HA VAL A 7 2.834 -0.752 4.411 1.00 0.00 H new ATOM 0 HB VAL A 7 4.219 -2.985 5.942 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.943 -1.668 7.962 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.057 -0.901 6.805 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.398 -0.282 6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.048 -3.033 7.145 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.447 -1.730 6.092 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.837 -3.324 5.402 1.00 0.00 H new ATOM 97 N ALA A 8 5.957 -1.566 3.947 1.00 0.00 N ATOM 98 CA ALA A 8 7.274 -1.034 3.688 1.00 0.00 C ATOM 99 C ALA A 8 7.456 -0.600 2.222 1.00 0.00 C ATOM 100 O ALA A 8 8.308 0.241 1.936 1.00 0.00 O ATOM 101 CB ALA A 8 8.295 -2.078 4.085 1.00 0.00 C ATOM 0 H ALA A 8 5.889 -2.580 3.863 1.00 0.00 H new ATOM 0 HA ALA A 8 7.413 -0.131 4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.298 -1.696 3.897 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.187 -2.308 5.145 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.136 -2.983 3.499 1.00 0.00 H new ATOM 107 N GLN A 9 6.694 -1.181 1.286 1.00 0.00 N ATOM 108 CA GLN A 9 6.842 -0.832 -0.125 1.00 0.00 C ATOM 109 C GLN A 9 5.515 -0.871 -0.863 1.00 0.00 C ATOM 110 O GLN A 9 4.752 -1.825 -0.736 1.00 0.00 O ATOM 111 CB GLN A 9 7.802 -1.791 -0.828 1.00 0.00 C ATOM 112 CG GLN A 9 9.063 -2.095 -0.046 1.00 0.00 C ATOM 113 CD GLN A 9 9.417 -3.567 -0.067 1.00 0.00 C ATOM 114 OE1 GLN A 9 10.565 -3.938 -0.315 1.00 0.00 O ATOM 115 NE2 GLN A 9 8.429 -4.415 0.194 1.00 0.00 N ATOM 0 H GLN A 9 5.981 -1.884 1.480 1.00 0.00 H new ATOM 0 HA GLN A 9 7.237 0.184 -0.148 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.280 -2.726 -1.030 1.00 0.00 H new ATOM 0 HB3 GLN A 9 8.080 -1.366 -1.792 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.891 -1.519 -0.460 1.00 0.00 H new ATOM 0 HG3 GLN A 9 8.934 -1.770 0.986 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.493 -4.062 0.394 1.00 0.00 H new ATOM 0 HE22 GLN A 9 8.606 -5.420 0.194 1.00 0.00 H new ATOM 124 N CYS A 10 5.257 0.155 -1.659 1.00 0.00 N ATOM 125 CA CYS A 10 4.036 0.214 -2.439 1.00 0.00 C ATOM 126 C CYS A 10 4.238 -0.494 -3.776 1.00 0.00 C ATOM 127 O CYS A 10 4.295 0.150 -4.824 1.00 0.00 O ATOM 128 CB CYS A 10 3.629 1.671 -2.663 1.00 0.00 C ATOM 129 SG CYS A 10 1.910 1.894 -3.210 1.00 0.00 S ATOM 0 H CYS A 10 5.877 0.956 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 10 3.239 -0.291 -1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.777 2.224 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.294 2.111 -3.406 1.00 0.00 H new ATOM 134 N VAL A 11 4.346 -1.822 -3.737 1.00 0.00 N ATOM 135 CA VAL A 11 4.541 -2.600 -4.947 1.00 0.00 C ATOM 136 C VAL A 11 3.226 -2.758 -5.703 1.00 0.00 C ATOM 137 O VAL A 11 2.154 -2.485 -5.164 1.00 0.00 O ATOM 138 CB VAL A 11 5.162 -3.990 -4.668 1.00 0.00 C ATOM 139 CG1 VAL A 11 6.672 -3.891 -4.651 1.00 0.00 C ATOM 140 CG2 VAL A 11 4.661 -4.591 -3.365 1.00 0.00 C ATOM 0 H VAL A 11 4.301 -2.374 -2.881 1.00 0.00 H new ATOM 0 HA VAL A 11 5.249 -2.046 -5.563 1.00 0.00 H new ATOM 0 HB VAL A 11 4.850 -4.655 -5.473 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.099 -4.874 -4.454 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.024 -3.530 -5.617 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.982 -3.197 -3.869 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.124 -5.566 -3.212 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.921 -3.932 -2.537 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.578 -4.707 -3.410 1.00 0.00 H new ATOM 150 N PRO A 12 3.296 -3.168 -6.975 1.00 0.00 N ATOM 151 CA PRO A 12 2.111 -3.324 -7.825 1.00 0.00 C ATOM 152 C PRO A 12 1.179 -4.441 -7.384 1.00 0.00 C ATOM 153 O PRO A 12 -0.011 -4.422 -7.701 1.00 0.00 O ATOM 154 CB PRO A 12 2.689 -3.632 -9.214 1.00 0.00 C ATOM 155 CG PRO A 12 4.139 -3.281 -9.133 1.00 0.00 C ATOM 156 CD PRO A 12 4.536 -3.476 -7.698 1.00 0.00 C ATOM 0 HA PRO A 12 1.493 -2.427 -7.787 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.554 -4.683 -9.471 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.187 -3.048 -9.986 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.731 -3.917 -9.791 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.309 -2.251 -9.448 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.874 -4.494 -7.506 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.349 -2.810 -7.409 1.00 0.00 H new ATOM 164 N THR A 13 1.708 -5.412 -6.659 1.00 0.00 N ATOM 165 CA THR A 13 0.890 -6.524 -6.199 1.00 0.00 C ATOM 166 C THR A 13 0.067 -6.128 -4.986 1.00 0.00 C ATOM 167 O THR A 13 -0.922 -6.781 -4.651 1.00 0.00 O ATOM 168 CB THR A 13 1.764 -7.737 -5.858 1.00 0.00 C ATOM 169 OG1 THR A 13 2.908 -7.361 -5.099 1.00 0.00 O ATOM 170 CG2 THR A 13 2.251 -8.484 -7.080 1.00 0.00 C ATOM 0 H THR A 13 2.688 -5.455 -6.378 1.00 0.00 H new ATOM 0 HA THR A 13 0.212 -6.793 -7.009 1.00 0.00 H new ATOM 0 HB THR A 13 1.115 -8.393 -5.278 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.443 -8.157 -4.897 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.863 -9.330 -6.769 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.395 -8.845 -7.650 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.846 -7.815 -7.702 1.00 0.00 H new ATOM 178 N CYS A 14 0.506 -5.084 -4.308 1.00 0.00 N ATOM 179 CA CYS A 14 -0.159 -4.629 -3.109 1.00 0.00 C ATOM 180 C CYS A 14 -1.510 -3.967 -3.353 1.00 0.00 C ATOM 181 O CYS A 14 -1.686 -3.221 -4.316 1.00 0.00 O ATOM 182 CB CYS A 14 0.748 -3.650 -2.407 1.00 0.00 C ATOM 183 SG CYS A 14 2.124 -4.468 -1.567 1.00 0.00 S ATOM 0 H CYS A 14 1.324 -4.535 -4.572 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.361 -5.514 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.140 -2.937 -3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.170 -3.079 -1.680 1.00 0.00 H new ATOM 188 N PRO A 15 -2.465 -4.183 -2.424 1.00 0.00 N ATOM 189 CA PRO A 15 -3.781 -3.557 -2.481 1.00 0.00 C ATOM 190 C PRO A 15 -3.635 -2.060 -2.261 1.00 0.00 C ATOM 191 O PRO A 15 -2.906 -1.614 -1.373 1.00 0.00 O ATOM 192 CB PRO A 15 -4.528 -4.233 -1.331 1.00 0.00 C ATOM 193 CG PRO A 15 -3.469 -4.548 -0.369 1.00 0.00 C ATOM 194 CD PRO A 15 -2.315 -4.997 -1.199 1.00 0.00 C ATOM 0 HA PRO A 15 -4.299 -3.672 -3.433 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.279 -3.573 -0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -5.047 -5.132 -1.664 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.208 -3.676 0.231 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.784 -5.328 0.324 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.362 -4.812 -0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.361 -6.065 -1.413 1.00 0.00 H new ATOM 202 N GLN A 16 -4.290 -1.299 -3.109 1.00 0.00 N ATOM 203 CA GLN A 16 -4.208 0.157 -3.077 1.00 0.00 C ATOM 204 C GLN A 16 -4.570 0.720 -1.720 1.00 0.00 C ATOM 205 O GLN A 16 -4.021 1.739 -1.299 1.00 0.00 O ATOM 206 CB GLN A 16 -5.111 0.767 -4.159 1.00 0.00 C ATOM 207 CG GLN A 16 -4.951 2.267 -4.308 1.00 0.00 C ATOM 208 CD GLN A 16 -4.756 2.697 -5.750 1.00 0.00 C ATOM 209 OE1 GLN A 16 -5.433 3.602 -6.237 1.00 0.00 O ATOM 210 NE2 GLN A 16 -3.827 2.047 -6.442 1.00 0.00 N ATOM 0 H GLN A 16 -4.896 -1.665 -3.843 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.171 0.426 -3.277 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.892 0.290 -5.114 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.151 0.543 -3.921 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.832 2.764 -3.901 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.097 2.597 -3.716 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.288 1.303 -5.999 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.652 2.292 -7.417 1.00 0.00 H new ATOM 219 N TYR A 17 -5.511 0.090 -1.052 1.00 0.00 N ATOM 220 CA TYR A 17 -5.947 0.581 0.238 1.00 0.00 C ATOM 221 C TYR A 17 -4.911 0.346 1.316 1.00 0.00 C ATOM 222 O TYR A 17 -4.976 0.965 2.379 1.00 0.00 O ATOM 223 CB TYR A 17 -7.295 -0.011 0.640 1.00 0.00 C ATOM 224 CG TYR A 17 -7.416 -1.513 0.475 1.00 0.00 C ATOM 225 CD1 TYR A 17 -6.976 -2.388 1.469 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.026 -2.050 -0.650 1.00 0.00 C ATOM 227 CE1 TYR A 17 -7.134 -3.759 1.340 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.200 -3.415 -0.785 1.00 0.00 C ATOM 229 CZ TYR A 17 -7.752 -4.265 0.212 1.00 0.00 C ATOM 230 OH TYR A 17 -7.924 -5.624 0.079 1.00 0.00 O ATOM 0 H TYR A 17 -5.985 -0.754 -1.375 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.072 1.659 0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.488 0.240 1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -8.075 0.467 0.048 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.504 -1.990 2.355 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.370 -1.391 -1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.778 -4.425 2.112 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.683 -3.816 -1.664 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.376 -5.815 -0.769 1.00 0.00 H new ATOM 240 N CYS A 18 -3.948 -0.525 1.062 1.00 0.00 N ATOM 241 CA CYS A 18 -2.922 -0.774 2.059 1.00 0.00 C ATOM 242 C CYS A 18 -1.682 0.081 1.814 1.00 0.00 C ATOM 243 O CYS A 18 -0.845 0.235 2.703 1.00 0.00 O ATOM 244 CB CYS A 18 -2.549 -2.239 2.069 1.00 0.00 C ATOM 245 SG CYS A 18 -3.918 -3.345 2.536 1.00 0.00 S ATOM 0 H CYS A 18 -3.856 -1.059 0.198 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.330 -0.499 3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.190 -2.519 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.721 -2.389 2.762 1.00 0.00 H new ATOM 250 N CYS A 19 -1.558 0.629 0.609 1.00 0.00 N ATOM 251 CA CYS A 19 -0.399 1.455 0.281 1.00 0.00 C ATOM 252 C CYS A 19 -0.393 2.726 1.123 1.00 0.00 C ATOM 253 O CYS A 19 -1.374 3.470 1.129 1.00 0.00 O ATOM 254 CB CYS A 19 -0.353 1.826 -1.204 1.00 0.00 C ATOM 255 SG CYS A 19 1.057 2.884 -1.660 1.00 0.00 S ATOM 0 H CYS A 19 -2.234 0.519 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 19 0.486 0.860 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.314 0.911 -1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.278 2.337 -1.469 1.00 0.00 H new ATOM 260 N PRO A 20 0.706 3.006 1.850 1.00 0.00 N ATOM 261 CA PRO A 20 0.792 4.201 2.680 1.00 0.00 C ATOM 262 C PRO A 20 1.125 5.442 1.872 1.00 0.00 C ATOM 263 O PRO A 20 2.289 5.725 1.588 1.00 0.00 O ATOM 264 CB PRO A 20 1.920 3.875 3.641 1.00 0.00 C ATOM 265 CG PRO A 20 2.830 3.007 2.840 1.00 0.00 C ATOM 266 CD PRO A 20 1.940 2.198 1.928 1.00 0.00 C ATOM 0 HA PRO A 20 -0.154 4.428 3.171 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.427 4.777 3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 20 1.553 3.359 4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 20 3.535 3.607 2.265 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.419 2.357 3.487 1.00 0.00 H new ATOM 0 HD2 PRO A 20 2.392 2.058 0.946 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.745 1.205 2.333 1.00 0.00 H new ATOM 274 N ALA A 21 0.090 6.181 1.515 1.00 0.00 N ATOM 275 CA ALA A 21 0.259 7.402 0.746 1.00 0.00 C ATOM 276 C ALA A 21 0.677 8.553 1.644 1.00 0.00 C ATOM 277 O ALA A 21 -0.097 9.025 2.477 1.00 0.00 O ATOM 278 CB ALA A 21 -1.010 7.756 0.003 1.00 0.00 C ATOM 0 H ALA A 21 -0.878 5.957 1.745 1.00 0.00 H new ATOM 0 HA ALA A 21 1.048 7.226 0.015 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.856 8.674 -0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.270 6.947 -0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.821 7.903 0.717 1.00 0.00 H new ATOM 284 N LYS A 22 1.908 8.992 1.468 1.00 0.00 N ATOM 285 CA LYS A 22 2.455 10.093 2.263 1.00 0.00 C ATOM 286 C LYS A 22 1.863 11.442 1.837 1.00 0.00 C ATOM 287 O LYS A 22 2.519 12.207 1.128 1.00 0.00 O ATOM 288 CB LYS A 22 3.987 10.123 2.127 1.00 0.00 C ATOM 289 CG LYS A 22 4.652 8.806 2.495 1.00 0.00 C ATOM 290 CD LYS A 22 4.918 7.955 1.263 1.00 0.00 C ATOM 291 CE LYS A 22 6.354 7.460 1.228 1.00 0.00 C ATOM 292 NZ LYS A 22 7.329 8.582 1.314 1.00 0.00 N ATOM 0 H LYS A 22 2.556 8.607 0.781 1.00 0.00 H new ATOM 0 HA LYS A 22 2.184 9.924 3.305 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.248 10.379 1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.385 10.913 2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.591 9.003 3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.015 8.256 3.188 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.238 7.103 1.254 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.711 8.538 0.365 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.521 6.770 2.055 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.523 6.901 0.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.199 8.326 0.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.915 9.435 0.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.555 8.770 2.312 1.00 0.00 H new ATOM 306 N ARG A 23 0.627 11.745 2.272 1.00 0.00 N ATOM 307 CA ARG A 23 -0.012 13.010 1.920 1.00 0.00 C ATOM 308 C ARG A 23 -1.406 13.107 2.533 1.00 0.00 C ATOM 309 O ARG A 23 -2.063 12.094 2.773 1.00 0.00 O ATOM 310 CB ARG A 23 -0.100 13.165 0.399 1.00 0.00 C ATOM 311 CG ARG A 23 -0.541 14.551 -0.047 1.00 0.00 C ATOM 312 CD ARG A 23 -1.049 14.542 -1.478 1.00 0.00 C ATOM 313 NE ARG A 23 -0.978 15.866 -2.092 1.00 0.00 N ATOM 314 CZ ARG A 23 -1.395 16.134 -3.327 1.00 0.00 C ATOM 315 NH1 ARG A 23 -1.917 15.176 -4.082 1.00 0.00 N ATOM 316 NH2 ARG A 23 -1.292 17.366 -3.807 1.00 0.00 N ATOM 0 H ARG A 23 0.062 11.134 2.861 1.00 0.00 H new ATOM 0 HA ARG A 23 0.601 13.816 2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.874 12.945 -0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.799 12.427 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.326 14.915 0.616 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.295 15.245 0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.462 13.837 -2.067 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.080 14.189 -1.494 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.586 16.630 -1.542 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.001 14.227 -3.717 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.235 15.388 -5.028 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.894 18.107 -3.230 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.611 17.573 -4.753 1.00 0.00 H new ATOM 330 N LYS A 24 -1.849 14.336 2.783 1.00 0.00 N ATOM 331 CA LYS A 24 -3.171 14.573 3.369 1.00 0.00 C ATOM 332 C LYS A 24 -3.441 16.067 3.522 1.00 0.00 C ATOM 333 O LYS A 24 -4.521 16.519 3.085 1.00 0.00 O ATOM 334 CB LYS A 24 -3.307 13.874 4.734 1.00 0.00 C ATOM 335 CG LYS A 24 -2.275 14.306 5.768 1.00 0.00 C ATOM 336 CD LYS A 24 -0.965 13.550 5.604 1.00 0.00 C ATOM 337 CE LYS A 24 0.081 14.008 6.606 1.00 0.00 C ATOM 338 NZ LYS A 24 1.207 14.718 5.939 1.00 0.00 N ATOM 339 OXT LYS A 24 -2.572 16.773 4.075 1.00 0.00 O ATOM 0 H LYS A 24 -1.315 15.184 2.590 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.910 14.151 2.688 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.304 14.068 5.130 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.227 12.797 4.587 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.092 15.376 5.674 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.670 14.137 6.770 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.144 12.482 5.728 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.586 13.694 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.382 14.668 7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.466 13.146 7.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.901 15.016 6.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.664 14.080 5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.843 15.555 5.440 1.00 0.00 H new TER 353 LYS A 24