USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 168 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 1 CYS N :NH3+ -168:sc= 1.01 (180deg=0.592) USER MOD Single : A 2 LYS NZ :NH3+ 148:sc= -1.08 (180deg=-4.28!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 17:sc= 0.621 USER MOD Single : A 9 SER OG : rot 180:sc= -0.874 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.67! K(o=-3.7!,f=-2.5) USER MOD Single : A 17 THR OG1 : rot 81:sc= 0.777 USER MOD Single : A 19 SER OG : rot 180:sc= 0.157 USER MOD Single : A 22 SER OG : rot 62:sc= 0.921 USER MOD Single : A 24 LYS NZ :NH3+ 169:sc=-0.00352 (180deg=-0.0337) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.804 6.822 -5.854 1.00 0.00 N ATOM 2 CA CYS A 1 -4.206 5.743 -5.017 1.00 0.00 C ATOM 3 C CYS A 1 -4.039 6.224 -3.575 1.00 0.00 C ATOM 4 O CYS A 1 -4.510 7.280 -3.204 1.00 0.00 O ATOM 5 CB CYS A 1 -2.842 5.465 -5.644 1.00 0.00 C ATOM 6 SG CYS A 1 -1.971 7.029 -5.904 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.100 6.427 -6.770 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.631 7.222 -5.366 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.099 7.570 -6.011 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.832 4.851 -4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.257 4.814 -4.995 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.965 4.942 -6.593 1.00 0.00 H new ATOM 13 N LYS A 2 -3.366 5.460 -2.761 1.00 0.00 N ATOM 14 CA LYS A 2 -3.165 5.880 -1.346 1.00 0.00 C ATOM 15 C LYS A 2 -1.997 6.864 -1.253 1.00 0.00 C ATOM 16 O LYS A 2 -2.176 8.065 -1.276 1.00 0.00 O ATOM 17 CB LYS A 2 -2.841 4.591 -0.592 1.00 0.00 C ATOM 18 CG LYS A 2 -4.079 3.694 -0.563 1.00 0.00 C ATOM 19 CD LYS A 2 -3.676 2.279 -0.147 1.00 0.00 C ATOM 20 CE LYS A 2 -4.679 1.276 -0.718 1.00 0.00 C ATOM 21 NZ LYS A 2 -5.444 0.783 0.461 1.00 0.00 N ATOM 0 H LYS A 2 -2.947 4.565 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.040 6.382 -0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.014 4.072 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.522 4.822 0.424 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.814 4.094 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.550 3.675 -1.546 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.673 2.053 -0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.647 2.202 0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.338 1.748 -1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.172 0.458 -1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.418 0.560 0.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.989 -0.073 0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.460 1.518 1.197 1.00 0.00 H new ATOM 35 N GLY A 3 -0.799 6.359 -1.149 1.00 0.00 N ATOM 36 CA GLY A 3 0.387 7.256 -1.056 1.00 0.00 C ATOM 37 C GLY A 3 1.337 6.722 0.015 1.00 0.00 C ATOM 38 O GLY A 3 0.930 6.414 1.117 1.00 0.00 O ATOM 0 H GLY A 3 -0.590 5.361 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.896 7.307 -2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.073 8.270 -0.808 1.00 0.00 H new ATOM 42 N THR A 4 2.600 6.608 -0.296 1.00 0.00 N ATOM 43 CA THR A 4 3.565 6.095 0.710 1.00 0.00 C ATOM 44 C THR A 4 3.288 6.741 2.067 1.00 0.00 C ATOM 45 O THR A 4 3.270 7.949 2.199 1.00 0.00 O ATOM 46 CB THR A 4 4.940 6.495 0.178 1.00 0.00 C ATOM 47 OG1 THR A 4 4.789 7.428 -0.885 1.00 0.00 O ATOM 48 CG2 THR A 4 5.662 5.248 -0.334 1.00 0.00 C ATOM 0 H THR A 4 3.002 6.848 -1.202 1.00 0.00 H new ATOM 0 HA THR A 4 3.493 5.017 0.854 1.00 0.00 H new ATOM 0 HB THR A 4 5.522 6.954 0.977 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.672 7.684 -1.223 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.644 5.527 -0.715 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.779 4.534 0.482 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.078 4.792 -1.134 1.00 0.00 H new ATOM 56 N GLY A 5 3.048 5.946 3.073 1.00 0.00 N ATOM 57 CA GLY A 5 2.745 6.519 4.412 1.00 0.00 C ATOM 58 C GLY A 5 1.329 6.101 4.800 1.00 0.00 C ATOM 59 O GLY A 5 0.992 6.002 5.964 1.00 0.00 O ATOM 0 H GLY A 5 3.049 4.927 3.025 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.463 6.161 5.150 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.828 7.606 4.388 1.00 0.00 H new ATOM 63 N LYS A 6 0.504 5.834 3.824 1.00 0.00 N ATOM 64 CA LYS A 6 -0.889 5.397 4.118 1.00 0.00 C ATOM 65 C LYS A 6 -0.867 3.916 4.491 1.00 0.00 C ATOM 66 O LYS A 6 0.115 3.240 4.271 1.00 0.00 O ATOM 67 CB LYS A 6 -1.659 5.613 2.813 1.00 0.00 C ATOM 68 CG LYS A 6 -2.151 7.061 2.733 1.00 0.00 C ATOM 69 CD LYS A 6 -3.680 7.083 2.810 1.00 0.00 C ATOM 70 CE LYS A 6 -4.180 8.523 2.666 1.00 0.00 C ATOM 71 NZ LYS A 6 -4.626 8.636 1.249 1.00 0.00 N ATOM 0 H LYS A 6 0.736 5.900 2.833 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.346 5.944 4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.017 5.390 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.506 4.928 2.762 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.726 7.647 3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.816 7.520 1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.103 6.460 2.022 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.013 6.665 3.760 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.999 8.727 3.355 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.390 9.240 2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.983 9.597 1.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.824 8.443 0.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.383 7.947 1.067 1.00 0.00 H new ATOM 85 N SER A 7 -1.924 3.407 5.061 1.00 0.00 N ATOM 86 CA SER A 7 -1.931 1.967 5.454 1.00 0.00 C ATOM 87 C SER A 7 -2.725 1.125 4.452 1.00 0.00 C ATOM 88 O SER A 7 -3.842 1.455 4.103 1.00 0.00 O ATOM 89 CB SER A 7 -2.607 1.940 6.823 1.00 0.00 C ATOM 90 OG SER A 7 -3.973 2.305 6.675 1.00 0.00 O ATOM 0 H SER A 7 -2.779 3.921 5.271 1.00 0.00 H new ATOM 0 HA SER A 7 -0.924 1.549 5.476 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.529 0.945 7.261 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.106 2.628 7.504 1.00 0.00 H new ATOM 0 HG SER A 7 -4.232 2.228 5.733 1.00 0.00 H new ATOM 96 N CYS A 8 -2.172 0.027 3.998 1.00 0.00 N ATOM 97 CA CYS A 8 -2.932 -0.830 3.035 1.00 0.00 C ATOM 98 C CYS A 8 -2.623 -2.312 3.271 1.00 0.00 C ATOM 99 O CYS A 8 -1.727 -2.662 4.012 1.00 0.00 O ATOM 100 CB CYS A 8 -2.485 -0.398 1.633 1.00 0.00 C ATOM 101 SG CYS A 8 -0.683 -0.295 1.561 1.00 0.00 S ATOM 0 H CYS A 8 -1.242 -0.309 4.247 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.008 -0.709 3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.846 -1.111 0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.923 0.569 1.385 1.00 0.00 H new ATOM 106 N SER A 9 -3.375 -3.185 2.652 1.00 0.00 N ATOM 107 CA SER A 9 -3.146 -4.647 2.844 1.00 0.00 C ATOM 108 C SER A 9 -2.777 -5.316 1.519 1.00 0.00 C ATOM 109 O SER A 9 -2.402 -4.668 0.563 1.00 0.00 O ATOM 110 CB SER A 9 -4.480 -5.184 3.367 1.00 0.00 C ATOM 111 OG SER A 9 -5.076 -6.016 2.381 1.00 0.00 O ATOM 0 H SER A 9 -4.140 -2.947 2.020 1.00 0.00 H new ATOM 0 HA SER A 9 -2.323 -4.848 3.530 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.322 -5.748 4.286 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.146 -4.357 3.611 1.00 0.00 H new ATOM 0 HG SER A 9 -5.930 -6.361 2.717 1.00 0.00 H new ATOM 117 N ARG A 10 -2.896 -6.610 1.454 1.00 0.00 N ATOM 118 CA ARG A 10 -2.560 -7.333 0.192 1.00 0.00 C ATOM 119 C ARG A 10 -3.802 -7.457 -0.673 1.00 0.00 C ATOM 120 O ARG A 10 -3.971 -8.387 -1.438 1.00 0.00 O ATOM 121 CB ARG A 10 -2.053 -8.709 0.626 1.00 0.00 C ATOM 122 CG ARG A 10 -1.173 -8.557 1.867 1.00 0.00 C ATOM 123 CD ARG A 10 -0.191 -9.725 1.949 1.00 0.00 C ATOM 124 NE ARG A 10 1.145 -9.087 2.110 1.00 0.00 N ATOM 125 CZ ARG A 10 1.666 -8.958 3.298 1.00 0.00 C ATOM 126 NH1 ARG A 10 1.114 -8.156 4.170 1.00 0.00 N ATOM 127 NH2 ARG A 10 2.738 -9.629 3.616 1.00 0.00 N ATOM 0 H ARG A 10 -3.212 -7.203 2.221 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.809 -6.808 -0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.894 -9.368 0.842 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.485 -9.171 -0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.628 -7.614 1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.793 -8.527 2.763 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.422 -10.378 2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.230 -10.339 1.049 1.00 0.00 H new ATOM 0 HE ARG A 10 1.652 -8.751 1.291 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.276 -7.631 3.921 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.522 -8.055 5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.169 -10.255 2.935 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.146 -9.528 4.545 1.00 0.00 H new ATOM 141 N ILE A 11 -4.660 -6.501 -0.555 1.00 0.00 N ATOM 142 CA ILE A 11 -5.911 -6.496 -1.362 1.00 0.00 C ATOM 143 C ILE A 11 -6.028 -5.167 -2.102 1.00 0.00 C ATOM 144 O ILE A 11 -6.191 -5.122 -3.306 1.00 0.00 O ATOM 145 CB ILE A 11 -7.047 -6.657 -0.355 1.00 0.00 C ATOM 146 CG1 ILE A 11 -7.040 -8.084 0.195 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.383 -6.387 -1.052 1.00 0.00 C ATOM 148 CD1 ILE A 11 -8.223 -8.274 1.145 1.00 0.00 C ATOM 0 H ILE A 11 -4.553 -5.706 0.075 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.931 -7.290 -2.108 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.913 -5.951 0.464 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.100 -8.800 -0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.105 -8.278 0.720 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.197 -6.501 -0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.388 -5.372 -1.448 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.517 -7.096 -1.869 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.216 -9.292 1.536 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.143 -7.567 1.971 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.154 -8.099 0.606 1.00 0.00 H new ATOM 160 N ALA A 12 -5.923 -4.083 -1.390 1.00 0.00 N ATOM 161 CA ALA A 12 -6.003 -2.750 -2.045 1.00 0.00 C ATOM 162 C ALA A 12 -4.652 -2.426 -2.684 1.00 0.00 C ATOM 163 O ALA A 12 -3.869 -1.663 -2.154 1.00 0.00 O ATOM 164 CB ALA A 12 -6.316 -1.765 -0.917 1.00 0.00 C ATOM 0 H ALA A 12 -5.785 -4.062 -0.380 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.759 -2.708 -2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.390 -0.757 -1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.261 -2.037 -0.448 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.519 -1.798 -0.174 1.00 0.00 H new ATOM 170 N TYR A 13 -4.368 -3.018 -3.811 1.00 0.00 N ATOM 171 CA TYR A 13 -3.061 -2.766 -4.476 1.00 0.00 C ATOM 172 C TYR A 13 -3.072 -1.436 -5.241 1.00 0.00 C ATOM 173 O TYR A 13 -2.213 -1.180 -6.061 1.00 0.00 O ATOM 174 CB TYR A 13 -2.838 -3.942 -5.437 1.00 0.00 C ATOM 175 CG TYR A 13 -4.110 -4.257 -6.190 1.00 0.00 C ATOM 176 CD1 TYR A 13 -4.496 -3.463 -7.276 1.00 0.00 C ATOM 177 CD2 TYR A 13 -4.902 -5.344 -5.799 1.00 0.00 C ATOM 178 CE1 TYR A 13 -5.674 -3.757 -7.973 1.00 0.00 C ATOM 179 CE2 TYR A 13 -6.080 -5.637 -6.496 1.00 0.00 C ATOM 180 CZ TYR A 13 -6.466 -4.844 -7.583 1.00 0.00 C ATOM 181 OH TYR A 13 -7.627 -5.133 -8.269 1.00 0.00 O ATOM 0 H TYR A 13 -4.986 -3.666 -4.300 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.259 -2.692 -3.742 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.042 -3.699 -6.141 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.512 -4.819 -4.878 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.886 -2.624 -7.576 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.604 -5.956 -4.960 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.972 -3.145 -8.812 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.691 -6.475 -6.195 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.056 -5.919 -7.870 1.00 0.00 H new ATOM 191 N ASN A 14 -4.020 -0.578 -4.971 1.00 0.00 N ATOM 192 CA ASN A 14 -4.051 0.734 -5.677 1.00 0.00 C ATOM 193 C ASN A 14 -3.190 1.740 -4.913 1.00 0.00 C ATOM 194 O ASN A 14 -3.609 2.842 -4.618 1.00 0.00 O ATOM 195 CB ASN A 14 -5.519 1.161 -5.677 1.00 0.00 C ATOM 196 CG ASN A 14 -5.987 1.396 -4.239 1.00 0.00 C ATOM 197 OD1 ASN A 14 -6.483 0.493 -3.595 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.848 2.578 -3.705 1.00 0.00 N ATOM 0 H ASN A 14 -4.770 -0.728 -4.296 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.659 0.675 -6.692 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.643 2.071 -6.264 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.132 0.392 -6.148 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.156 2.744 -2.747 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.432 3.336 -4.246 1.00 0.00 H new ATOM 205 N CYS A 15 -1.987 1.356 -4.583 1.00 0.00 N ATOM 206 CA CYS A 15 -1.082 2.271 -3.830 1.00 0.00 C ATOM 207 C CYS A 15 -0.303 3.169 -4.794 1.00 0.00 C ATOM 208 O CYS A 15 0.166 2.731 -5.827 1.00 0.00 O ATOM 209 CB CYS A 15 -0.128 1.344 -3.076 1.00 0.00 C ATOM 210 SG CYS A 15 1.073 2.331 -2.149 1.00 0.00 S ATOM 0 H CYS A 15 -1.590 0.443 -4.804 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.631 2.932 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.689 0.703 -2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.389 0.689 -3.777 1.00 0.00 H new ATOM 215 N CYS A 16 -0.165 4.423 -4.467 1.00 0.00 N ATOM 216 CA CYS A 16 0.576 5.353 -5.360 1.00 0.00 C ATOM 217 C CYS A 16 1.961 4.791 -5.699 1.00 0.00 C ATOM 218 O CYS A 16 2.562 5.157 -6.689 1.00 0.00 O ATOM 219 CB CYS A 16 0.712 6.646 -4.559 1.00 0.00 C ATOM 220 SG CYS A 16 -0.933 7.306 -4.192 1.00 0.00 S ATOM 0 H CYS A 16 -0.536 4.845 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 16 0.058 5.505 -6.307 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.254 6.457 -3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.291 7.377 -5.124 1.00 0.00 H new ATOM 225 N THR A 17 2.473 3.907 -4.886 1.00 0.00 N ATOM 226 CA THR A 17 3.820 3.332 -5.170 1.00 0.00 C ATOM 227 C THR A 17 3.678 1.958 -5.819 1.00 0.00 C ATOM 228 O THR A 17 4.615 1.414 -6.370 1.00 0.00 O ATOM 229 CB THR A 17 4.508 3.218 -3.807 1.00 0.00 C ATOM 230 OG1 THR A 17 3.724 3.874 -2.820 1.00 0.00 O ATOM 231 CG2 THR A 17 5.890 3.870 -3.878 1.00 0.00 C ATOM 0 H THR A 17 2.020 3.559 -4.041 1.00 0.00 H new ATOM 0 HA THR A 17 4.394 3.951 -5.859 1.00 0.00 H new ATOM 0 HB THR A 17 4.615 2.166 -3.542 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.997 3.283 -2.534 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.381 3.789 -2.908 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.493 3.364 -4.633 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.783 4.922 -4.144 1.00 0.00 H new ATOM 239 N GLY A 18 2.508 1.399 -5.758 1.00 0.00 N ATOM 240 CA GLY A 18 2.284 0.059 -6.371 1.00 0.00 C ATOM 241 C GLY A 18 2.400 -1.024 -5.297 1.00 0.00 C ATOM 242 O GLY A 18 1.450 -1.719 -4.997 1.00 0.00 O ATOM 0 H GLY A 18 1.690 1.811 -5.309 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.298 0.021 -6.835 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.015 -0.118 -7.160 1.00 0.00 H new ATOM 246 N SER A 19 3.560 -1.177 -4.717 1.00 0.00 N ATOM 247 CA SER A 19 3.732 -2.220 -3.666 1.00 0.00 C ATOM 248 C SER A 19 3.308 -1.676 -2.300 1.00 0.00 C ATOM 249 O SER A 19 3.787 -0.655 -1.849 1.00 0.00 O ATOM 250 CB SER A 19 5.222 -2.551 -3.667 1.00 0.00 C ATOM 251 OG SER A 19 5.955 -1.420 -4.117 1.00 0.00 O ATOM 0 H SER A 19 4.393 -0.627 -4.925 1.00 0.00 H new ATOM 0 HA SER A 19 3.119 -3.100 -3.862 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.544 -2.832 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.416 -3.406 -4.315 1.00 0.00 H new ATOM 0 HG SER A 19 6.912 -1.629 -4.117 1.00 0.00 H new ATOM 257 N CYS A 20 2.408 -2.354 -1.642 1.00 0.00 N ATOM 258 CA CYS A 20 1.945 -1.888 -0.313 1.00 0.00 C ATOM 259 C CYS A 20 2.871 -2.407 0.793 1.00 0.00 C ATOM 260 O CYS A 20 2.961 -3.594 1.033 1.00 0.00 O ATOM 261 CB CYS A 20 0.545 -2.466 -0.168 1.00 0.00 C ATOM 262 SG CYS A 20 -0.059 -2.218 1.523 1.00 0.00 S ATOM 0 H CYS A 20 1.974 -3.215 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 20 1.949 -0.801 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.130 -1.987 -0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.556 -3.530 -0.406 1.00 0.00 H new ATOM 267 N ARG A 21 3.547 -1.523 1.475 1.00 0.00 N ATOM 268 CA ARG A 21 4.453 -1.957 2.575 1.00 0.00 C ATOM 269 C ARG A 21 3.696 -2.932 3.479 1.00 0.00 C ATOM 270 O ARG A 21 2.504 -3.108 3.336 1.00 0.00 O ATOM 271 CB ARG A 21 4.812 -0.647 3.300 1.00 0.00 C ATOM 272 CG ARG A 21 5.085 -0.883 4.792 1.00 0.00 C ATOM 273 CD ARG A 21 6.482 -1.476 4.972 1.00 0.00 C ATOM 274 NE ARG A 21 7.375 -0.301 5.179 1.00 0.00 N ATOM 275 CZ ARG A 21 8.525 -0.238 4.566 1.00 0.00 C ATOM 276 NH1 ARG A 21 9.345 -1.253 4.609 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.856 0.841 3.911 1.00 0.00 N ATOM 0 H ARG A 21 3.510 -0.516 1.317 1.00 0.00 H new ATOM 0 HA ARG A 21 5.350 -2.478 2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.692 -0.202 2.835 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.996 0.067 3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.005 0.056 5.339 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.336 -1.558 5.206 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.516 -2.153 5.825 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.783 -2.051 4.096 1.00 0.00 H new ATOM 0 HE ARG A 21 7.087 0.455 5.801 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.087 -2.096 5.122 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.244 -1.203 4.130 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.216 1.634 3.879 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.755 0.891 3.432 1.00 0.00 H new ATOM 291 N SER A 22 4.370 -3.568 4.398 1.00 0.00 N ATOM 292 CA SER A 22 3.689 -4.526 5.307 1.00 0.00 C ATOM 293 C SER A 22 2.674 -3.784 6.182 1.00 0.00 C ATOM 294 O SER A 22 2.743 -3.809 7.395 1.00 0.00 O ATOM 295 CB SER A 22 4.804 -5.122 6.163 1.00 0.00 C ATOM 296 OG SER A 22 5.256 -4.146 7.093 1.00 0.00 O ATOM 0 H SER A 22 5.372 -3.462 4.557 1.00 0.00 H new ATOM 0 HA SER A 22 3.141 -5.296 4.765 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.441 -6.003 6.691 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.630 -5.447 5.530 1.00 0.00 H new ATOM 0 HG SER A 22 4.521 -3.900 7.692 1.00 0.00 H new ATOM 302 N GLY A 23 1.739 -3.118 5.567 1.00 0.00 N ATOM 303 CA GLY A 23 0.719 -2.363 6.338 1.00 0.00 C ATOM 304 C GLY A 23 0.726 -0.897 5.893 1.00 0.00 C ATOM 305 O GLY A 23 -0.059 -0.100 6.363 1.00 0.00 O ATOM 0 H GLY A 23 1.638 -3.065 4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.268 -2.798 6.179 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.930 -2.431 7.405 1.00 0.00 H new ATOM 309 N LYS A 24 1.592 -0.530 4.980 1.00 0.00 N ATOM 310 CA LYS A 24 1.618 0.889 4.523 1.00 0.00 C ATOM 311 C LYS A 24 1.876 0.969 3.025 1.00 0.00 C ATOM 312 O LYS A 24 1.874 -0.021 2.328 1.00 0.00 O ATOM 313 CB LYS A 24 2.771 1.557 5.272 1.00 0.00 C ATOM 314 CG LYS A 24 2.227 2.691 6.142 1.00 0.00 C ATOM 315 CD LYS A 24 2.581 2.427 7.607 1.00 0.00 C ATOM 316 CE LYS A 24 4.099 2.286 7.748 1.00 0.00 C ATOM 317 NZ LYS A 24 4.302 0.966 8.409 1.00 0.00 N ATOM 0 H LYS A 24 2.274 -1.146 4.537 1.00 0.00 H new ATOM 0 HA LYS A 24 0.663 1.376 4.721 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.288 0.825 5.892 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.501 1.947 4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.648 3.644 5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.146 2.766 6.026 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.221 3.244 8.232 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.087 1.519 7.954 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.591 2.321 6.776 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.517 3.096 8.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.310 0.711 8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.994 1.023 9.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.744 0.241 7.915 1.00 0.00 H new ATOM 331 N CYS A 25 2.117 2.148 2.536 1.00 0.00 N ATOM 332 CA CYS A 25 2.385 2.314 1.081 1.00 0.00 C ATOM 333 C CYS A 25 3.845 2.707 0.847 1.00 0.00 C ATOM 334 O CYS A 25 4.431 3.290 1.745 1.00 0.00 O ATOM 335 CB CYS A 25 1.450 3.428 0.641 1.00 0.00 C ATOM 336 SG CYS A 25 0.141 2.744 -0.406 1.00 0.00 S ATOM 337 OXT CYS A 25 4.352 2.420 -0.224 1.00 0.00 O ATOM 0 H CYS A 25 2.141 3.009 3.082 1.00 0.00 H new ATOM 0 HA CYS A 25 2.219 1.394 0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.014 3.916 1.513 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.007 4.189 0.094 1.00 0.00 H new TER 342 CYS A 25