USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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 VAL N :NH3+ -176:sc= 0 (180deg=-0.0187) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 170:sc= 0.22 USER MOD Single : A 12 GLN : amide:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.336 0.569 3.257 1.00 0.00 N ATOM 2 CA VAL A 1 -10.596 0.212 2.009 1.00 0.00 C ATOM 3 C VAL A 1 -9.100 0.063 2.280 1.00 0.00 C ATOM 4 O VAL A 1 -8.588 0.628 3.249 1.00 0.00 O ATOM 5 CB VAL A 1 -10.826 1.204 0.844 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.265 1.118 0.325 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.506 2.669 1.189 1.00 0.00 C ATOM 0 H1 VAL A 1 -12.357 0.597 3.059 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.145 -0.144 3.990 1.00 0.00 H new ATOM 0 H3 VAL A 1 -11.022 1.502 3.592 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.007 -0.746 1.691 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.121 0.896 0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.400 1.825 -0.493 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.463 0.108 -0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -12.958 1.360 1.131 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.694 3.297 0.318 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.138 2.995 2.015 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.459 2.754 1.478 1.00 0.00 H new ATOM 16 N GLY A 2 -8.388 -0.691 1.435 1.00 0.00 N ATOM 17 CA GLY A 2 -6.953 -0.956 1.598 1.00 0.00 C ATOM 18 C GLY A 2 -6.614 -1.654 2.922 1.00 0.00 C ATOM 19 O GLY A 2 -7.327 -2.566 3.352 1.00 0.00 O ATOM 0 H GLY A 2 -8.794 -1.138 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.608 -1.575 0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.407 -0.014 1.541 1.00 0.00 H new ATOM 23 N ILE A 3 -5.527 -1.216 3.564 1.00 0.00 N ATOM 24 CA ILE A 3 -5.013 -1.736 4.847 1.00 0.00 C ATOM 25 C ILE A 3 -4.625 -0.581 5.793 1.00 0.00 C ATOM 26 O ILE A 3 -4.695 0.590 5.415 1.00 0.00 O ATOM 27 CB ILE A 3 -3.837 -2.716 4.605 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.583 -1.997 4.052 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.278 -3.895 3.715 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.436 -2.955 3.720 1.00 0.00 C ATOM 0 H ILE A 3 -4.953 -0.458 3.194 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.806 -2.297 5.340 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.546 -3.128 5.571 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.856 -1.443 3.154 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.238 -1.267 4.784 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.435 -4.569 3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.089 -4.435 4.203 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.621 -3.516 2.753 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.588 -2.388 3.337 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.137 -3.491 4.621 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.765 -3.669 2.965 1.00 0.00 H new ATOM 41 N ASN A 4 -4.189 -0.899 7.018 1.00 0.00 N ATOM 42 CA ASN A 4 -3.775 0.077 8.033 1.00 0.00 C ATOM 43 C ASN A 4 -2.343 -0.217 8.524 1.00 0.00 C ATOM 44 O ASN A 4 -2.138 -0.884 9.541 1.00 0.00 O ATOM 45 CB ASN A 4 -4.825 0.120 9.159 1.00 0.00 C ATOM 46 CG ASN A 4 -4.547 1.259 10.129 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.649 2.431 9.796 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.166 0.965 11.352 1.00 0.00 N ATOM 0 H ASN A 4 -4.113 -1.864 7.338 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.732 1.077 7.601 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.819 0.240 8.728 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.824 -0.828 9.697 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.958 1.712 12.015 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.078 -0.010 11.638 1.00 0.00 H new ATOM 54 N VAL A 5 -1.351 0.257 7.761 1.00 0.00 N ATOM 55 CA VAL A 5 0.094 0.042 7.991 1.00 0.00 C ATOM 56 C VAL A 5 0.847 1.350 7.714 1.00 0.00 C ATOM 57 O VAL A 5 0.424 2.132 6.861 1.00 0.00 O ATOM 58 CB VAL A 5 0.643 -1.092 7.088 1.00 0.00 C ATOM 59 CG1 VAL A 5 2.055 -1.529 7.508 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.218 -2.363 7.116 1.00 0.00 C ATOM 0 H VAL A 5 -1.533 0.824 6.933 1.00 0.00 H new ATOM 0 HA VAL A 5 0.243 -0.259 9.028 1.00 0.00 H new ATOM 0 HB VAL A 5 0.638 -0.657 6.089 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.401 -2.325 6.849 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.735 -0.680 7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.033 -1.893 8.535 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.223 -3.116 6.463 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.264 -2.749 8.134 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.225 -2.128 6.771 1.00 0.00 H new ATOM 70 N LYS A 6 1.953 1.614 8.417 1.00 0.00 N ATOM 71 CA LYS A 6 2.821 2.785 8.176 1.00 0.00 C ATOM 72 C LYS A 6 3.767 2.583 6.980 1.00 0.00 C ATOM 73 O LYS A 6 4.005 1.456 6.544 1.00 0.00 O ATOM 74 CB LYS A 6 3.584 3.131 9.475 1.00 0.00 C ATOM 75 CG LYS A 6 3.311 4.587 9.884 1.00 0.00 C ATOM 76 CD LYS A 6 3.892 4.925 11.264 1.00 0.00 C ATOM 77 CE LYS A 6 3.233 6.210 11.783 1.00 0.00 C ATOM 78 NZ LYS A 6 3.819 6.652 13.077 1.00 0.00 N ATOM 0 H LYS A 6 2.279 1.019 9.178 1.00 0.00 H new ATOM 0 HA LYS A 6 2.191 3.631 7.903 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.277 2.458 10.275 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.654 2.982 9.327 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.739 5.257 9.138 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.235 4.764 9.892 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.714 4.104 11.959 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.972 5.057 11.196 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.349 7.002 11.043 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.163 6.044 11.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.346 7.523 13.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.686 5.907 13.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.835 6.835 12.953 1.00 0.00 H new ATOM 88 N CYS A 7 4.318 3.679 6.460 1.00 0.00 N ATOM 89 CA CYS A 7 5.235 3.696 5.315 1.00 0.00 C ATOM 90 C CYS A 7 6.271 4.832 5.415 1.00 0.00 C ATOM 91 O CYS A 7 6.060 5.825 6.118 1.00 0.00 O ATOM 92 CB CYS A 7 4.406 3.784 4.019 1.00 0.00 C ATOM 93 SG CYS A 7 3.140 5.086 3.961 1.00 0.00 S ATOM 0 H CYS A 7 4.134 4.610 6.834 1.00 0.00 H new ATOM 0 HA CYS A 7 5.814 2.772 5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.091 3.935 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.916 2.823 3.860 1.00 0.00 H new ATOM 97 N LYS A 8 7.392 4.679 4.692 1.00 0.00 N ATOM 98 CA LYS A 8 8.561 5.590 4.722 1.00 0.00 C ATOM 99 C LYS A 8 8.857 6.272 3.373 1.00 0.00 C ATOM 100 O LYS A 8 9.525 7.304 3.349 1.00 0.00 O ATOM 101 CB LYS A 8 9.791 4.792 5.207 1.00 0.00 C ATOM 102 CG LYS A 8 10.779 5.601 6.063 1.00 0.00 C ATOM 103 CD LYS A 8 12.095 4.819 6.224 1.00 0.00 C ATOM 104 CE LYS A 8 12.891 5.293 7.445 1.00 0.00 C ATOM 105 NZ LYS A 8 14.151 4.514 7.606 1.00 0.00 N ATOM 0 H LYS A 8 7.520 3.897 4.050 1.00 0.00 H new ATOM 0 HA LYS A 8 8.325 6.403 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.447 3.934 5.785 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.319 4.400 4.338 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.974 6.566 5.595 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.344 5.804 7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.877 3.756 6.323 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.701 4.938 5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.127 6.352 7.339 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.280 5.190 8.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.668 4.858 8.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.923 3.507 7.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.743 4.633 6.759 1.00 0.00 H new ATOM 115 N HIS A 9 8.349 5.709 2.268 1.00 0.00 N ATOM 116 CA HIS A 9 8.532 6.205 0.895 1.00 0.00 C ATOM 117 C HIS A 9 7.291 5.944 0.019 1.00 0.00 C ATOM 118 O HIS A 9 6.507 6.866 -0.189 1.00 0.00 O ATOM 119 CB HIS A 9 9.804 5.579 0.283 1.00 0.00 C ATOM 120 CG HIS A 9 11.058 6.355 0.586 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.461 7.506 -0.054 1.00 0.00 N ATOM 122 CD2 HIS A 9 12.012 6.052 1.519 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.628 7.896 0.483 1.00 0.00 C ATOM 124 NE2 HIS A 9 13.010 7.036 1.447 1.00 0.00 N ATOM 0 H HIS A 9 7.778 4.865 2.306 1.00 0.00 H new ATOM 0 HA HIS A 9 8.658 7.287 0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.916 4.562 0.658 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.681 5.509 -0.798 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.999 5.207 2.191 1.00 0.00 H new ATOM 0 HE1 HIS A 9 13.182 8.774 0.185 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.857 7.089 2.013 1.00 0.00 H new ATOM 132 N SER A 10 7.109 4.702 -0.466 1.00 0.00 N ATOM 133 CA SER A 10 5.952 4.223 -1.260 1.00 0.00 C ATOM 134 C SER A 10 6.072 2.756 -1.674 1.00 0.00 C ATOM 135 O SER A 10 5.144 1.978 -1.451 1.00 0.00 O ATOM 136 CB SER A 10 5.719 5.080 -2.514 1.00 0.00 C ATOM 137 OG SER A 10 4.522 5.809 -2.332 1.00 0.00 O ATOM 0 H SER A 10 7.797 3.965 -0.309 1.00 0.00 H new ATOM 0 HA SER A 10 5.096 4.318 -0.592 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.557 5.758 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.649 4.448 -3.399 1.00 0.00 H new ATOM 0 HG SER A 10 4.436 6.479 -3.042 1.00 0.00 H new ATOM 142 N ARG A 11 7.238 2.334 -2.184 1.00 0.00 N ATOM 143 CA ARG A 11 7.531 0.926 -2.540 1.00 0.00 C ATOM 144 C ARG A 11 7.370 -0.048 -1.364 1.00 0.00 C ATOM 145 O ARG A 11 6.984 -1.198 -1.559 1.00 0.00 O ATOM 146 CB ARG A 11 8.947 0.832 -3.151 1.00 0.00 C ATOM 147 CG ARG A 11 8.921 0.239 -4.567 1.00 0.00 C ATOM 148 CD ARG A 11 10.349 0.117 -5.113 1.00 0.00 C ATOM 149 NE ARG A 11 10.370 -0.500 -6.454 1.00 0.00 N ATOM 150 CZ ARG A 11 11.441 -0.913 -7.111 1.00 0.00 C ATOM 151 NH1 ARG A 11 12.645 -0.783 -6.625 1.00 0.00 N ATOM 152 NH2 ARG A 11 11.324 -1.474 -8.280 1.00 0.00 N ATOM 0 H ARG A 11 8.019 2.965 -2.366 1.00 0.00 H new ATOM 0 HA ARG A 11 6.790 0.618 -3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.396 1.825 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.579 0.216 -2.511 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.445 -0.741 -4.551 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.325 0.872 -5.224 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.806 1.105 -5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.951 -0.480 -4.428 1.00 0.00 H new ATOM 0 HE ARG A 11 9.470 -0.620 -6.919 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.782 -0.352 -5.711 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.449 -1.113 -7.159 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.401 -1.598 -8.696 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.155 -1.790 -8.780 1.00 0.00 H new ATOM 163 N GLN A 12 7.591 0.434 -0.139 1.00 0.00 N ATOM 164 CA GLN A 12 7.405 -0.331 1.105 1.00 0.00 C ATOM 165 C GLN A 12 5.926 -0.645 1.418 1.00 0.00 C ATOM 166 O GLN A 12 5.661 -1.553 2.201 1.00 0.00 O ATOM 167 CB GLN A 12 8.042 0.390 2.308 1.00 0.00 C ATOM 168 CG GLN A 12 9.371 1.114 2.005 1.00 0.00 C ATOM 169 CD GLN A 12 10.216 1.451 3.236 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.409 1.702 3.140 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.666 1.495 4.433 1.00 0.00 N ATOM 0 H GLN A 12 7.912 1.388 0.024 1.00 0.00 H new ATOM 0 HA GLN A 12 7.912 -1.281 0.937 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.329 1.118 2.695 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.215 -0.339 3.100 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.963 0.490 1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.151 2.037 1.469 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.673 1.291 4.546 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.233 1.733 5.246 1.00 0.00 H new ATOM 178 N CYS A 13 4.969 0.081 0.820 1.00 0.00 N ATOM 179 CA CYS A 13 3.529 -0.186 0.929 1.00 0.00 C ATOM 180 C CYS A 13 3.037 -1.215 -0.113 1.00 0.00 C ATOM 181 O CYS A 13 2.097 -1.958 0.168 1.00 0.00 O ATOM 182 CB CYS A 13 2.785 1.155 0.819 1.00 0.00 C ATOM 183 SG CYS A 13 0.979 1.076 0.735 1.00 0.00 S ATOM 0 H CYS A 13 5.181 0.888 0.234 1.00 0.00 H new ATOM 0 HA CYS A 13 3.319 -0.643 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.059 1.768 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.145 1.672 -0.070 1.00 0.00 H new ATOM 187 N LEU A 14 3.694 -1.353 -1.276 1.00 0.00 N ATOM 188 CA LEU A 14 3.354 -2.409 -2.248 1.00 0.00 C ATOM 189 C LEU A 14 3.469 -3.823 -1.653 1.00 0.00 C ATOM 190 O LEU A 14 2.578 -4.639 -1.880 1.00 0.00 O ATOM 191 CB LEU A 14 4.212 -2.284 -3.525 1.00 0.00 C ATOM 192 CG LEU A 14 3.632 -1.343 -4.593 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.642 -1.164 -5.728 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.342 -1.897 -5.215 1.00 0.00 C ATOM 0 H LEU A 14 4.462 -0.749 -1.567 1.00 0.00 H new ATOM 0 HA LEU A 14 2.307 -2.260 -2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.205 -1.930 -3.247 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.338 -3.275 -3.961 1.00 0.00 H new ATOM 0 HG LEU A 14 3.414 -0.399 -4.094 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.227 -0.496 -6.483 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.563 -0.736 -5.332 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.857 -2.132 -6.179 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.970 -1.198 -5.964 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.549 -2.858 -5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.590 -2.029 -4.437 1.00 0.00 H new ATOM 205 N LYS A 15 4.511 -4.100 -0.856 1.00 0.00 N ATOM 206 CA LYS A 15 4.708 -5.382 -0.147 1.00 0.00 C ATOM 207 C LYS A 15 3.477 -5.819 0.671 1.00 0.00 C ATOM 208 O LYS A 15 2.894 -6.853 0.331 1.00 0.00 O ATOM 209 CB LYS A 15 6.003 -5.319 0.697 1.00 0.00 C ATOM 210 CG LYS A 15 7.151 -6.138 0.086 1.00 0.00 C ATOM 211 CD LYS A 15 8.512 -5.482 0.357 1.00 0.00 C ATOM 212 CE LYS A 15 9.650 -6.437 -0.034 1.00 0.00 C ATOM 213 NZ LYS A 15 10.679 -5.772 -0.882 1.00 0.00 N ATOM 0 H LYS A 15 5.258 -3.428 -0.680 1.00 0.00 H new ATOM 0 HA LYS A 15 4.827 -6.165 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.317 -4.280 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.795 -5.687 1.702 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.142 -7.146 0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.999 -6.234 -0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.596 -4.554 -0.209 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.594 -5.220 1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.122 -6.825 0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.237 -7.291 -0.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.426 -6.455 -1.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.236 -5.424 -1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.094 -4.973 -0.362 1.00 0.00 H new ATOM 223 N PRO A 16 3.018 -5.058 1.689 1.00 0.00 N ATOM 224 CA PRO A 16 1.842 -5.428 2.466 1.00 0.00 C ATOM 225 C PRO A 16 0.533 -5.309 1.667 1.00 0.00 C ATOM 226 O PRO A 16 -0.344 -6.146 1.868 1.00 0.00 O ATOM 227 CB PRO A 16 1.880 -4.540 3.715 1.00 0.00 C ATOM 228 CG PRO A 16 2.612 -3.286 3.242 1.00 0.00 C ATOM 229 CD PRO A 16 3.634 -3.874 2.268 1.00 0.00 C ATOM 0 HA PRO A 16 1.864 -6.482 2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.877 -4.308 4.072 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.407 -5.026 4.536 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.941 -2.579 2.754 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.089 -2.755 4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.891 -3.152 1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.559 -4.131 2.784 1.00 0.00 H new ATOM 234 N CYS A 17 0.386 -4.366 0.720 1.00 0.00 N ATOM 235 CA CYS A 17 -0.804 -4.301 -0.148 1.00 0.00 C ATOM 236 C CYS A 17 -1.003 -5.562 -1.003 1.00 0.00 C ATOM 237 O CYS A 17 -2.100 -6.128 -1.036 1.00 0.00 O ATOM 238 CB CYS A 17 -0.729 -3.085 -1.081 1.00 0.00 C ATOM 239 SG CYS A 17 -1.119 -1.491 -0.328 1.00 0.00 S ATOM 0 H CYS A 17 1.076 -3.638 0.536 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.656 -4.216 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.277 -3.032 -1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.412 -3.248 -1.915 1.00 0.00 H new ATOM 243 N LYS A 18 0.049 -6.012 -1.700 1.00 0.00 N ATOM 244 CA LYS A 18 -0.021 -7.160 -2.613 1.00 0.00 C ATOM 245 C LYS A 18 -0.173 -8.482 -1.851 1.00 0.00 C ATOM 246 O LYS A 18 -0.953 -9.340 -2.256 1.00 0.00 O ATOM 247 CB LYS A 18 1.203 -7.128 -3.547 1.00 0.00 C ATOM 248 CG LYS A 18 0.895 -7.706 -4.936 1.00 0.00 C ATOM 249 CD LYS A 18 2.085 -7.485 -5.885 1.00 0.00 C ATOM 250 CE LYS A 18 1.732 -7.871 -7.329 1.00 0.00 C ATOM 251 NZ LYS A 18 1.250 -6.703 -8.123 1.00 0.00 N ATOM 0 H LYS A 18 0.975 -5.588 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.917 -7.088 -3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.549 -6.100 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.017 -7.693 -3.094 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.680 -8.771 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.003 -7.231 -5.345 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.390 -6.439 -5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.936 -8.076 -5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.609 -8.300 -7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.963 -8.644 -7.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.024 -7.010 -9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.398 -6.308 -7.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.992 -5.975 -8.156 1.00 0.00 H new ATOM 261 N ASP A 19 0.490 -8.611 -0.698 1.00 0.00 N ATOM 262 CA ASP A 19 0.328 -9.746 0.224 1.00 0.00 C ATOM 263 C ASP A 19 -1.054 -9.787 0.920 1.00 0.00 C ATOM 264 O ASP A 19 -1.572 -10.873 1.189 1.00 0.00 O ATOM 265 CB ASP A 19 1.470 -9.717 1.251 1.00 0.00 C ATOM 266 CG ASP A 19 1.492 -10.974 2.137 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.703 -12.090 1.602 1.00 0.00 O ATOM 268 OD2 ASP A 19 1.336 -10.849 3.376 1.00 0.00 O ATOM 0 H ASP A 19 1.166 -7.920 -0.371 1.00 0.00 H new ATOM 0 HA ASP A 19 0.375 -10.662 -0.365 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.423 -9.627 0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.367 -8.833 1.881 1.00 0.00 H new ATOM 272 N ALA A 20 -1.695 -8.632 1.157 1.00 0.00 N ATOM 273 CA ALA A 20 -3.074 -8.540 1.658 1.00 0.00 C ATOM 274 C ALA A 20 -4.147 -8.986 0.636 1.00 0.00 C ATOM 275 O ALA A 20 -5.292 -9.242 1.021 1.00 0.00 O ATOM 276 CB ALA A 20 -3.342 -7.102 2.119 1.00 0.00 C ATOM 0 H ALA A 20 -1.262 -7.721 1.003 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.157 -9.238 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.363 -7.024 2.492 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.644 -6.839 2.914 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.210 -6.420 1.279 1.00 0.00 H new ATOM 282 N GLY A 21 -3.799 -9.076 -0.654 1.00 0.00 N ATOM 283 CA GLY A 21 -4.684 -9.510 -1.744 1.00 0.00 C ATOM 284 C GLY A 21 -5.191 -8.380 -2.656 1.00 0.00 C ATOM 285 O GLY A 21 -5.906 -8.658 -3.620 1.00 0.00 O ATOM 0 H GLY A 21 -2.861 -8.841 -0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.153 -10.239 -2.355 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.544 -10.022 -1.312 1.00 0.00 H new ATOM 289 N MET A 22 -4.851 -7.117 -2.369 1.00 0.00 N ATOM 290 CA MET A 22 -5.177 -5.954 -3.212 1.00 0.00 C ATOM 291 C MET A 22 -4.235 -5.852 -4.429 1.00 0.00 C ATOM 292 O MET A 22 -3.188 -6.505 -4.479 1.00 0.00 O ATOM 293 CB MET A 22 -5.131 -4.669 -2.362 1.00 0.00 C ATOM 294 CG MET A 22 -6.412 -4.437 -1.548 1.00 0.00 C ATOM 295 SD MET A 22 -6.725 -5.572 -0.164 1.00 0.00 S ATOM 296 CE MET A 22 -8.033 -6.600 -0.888 1.00 0.00 C ATOM 0 H MET A 22 -4.331 -6.867 -1.528 1.00 0.00 H new ATOM 0 HA MET A 22 -6.186 -6.083 -3.604 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.281 -4.721 -1.682 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.964 -3.814 -3.017 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.384 -3.421 -1.154 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.261 -4.491 -2.229 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.344 -7.355 -0.166 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.886 -5.973 -1.148 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.656 -7.090 -1.786 1.00 0.00 H new ATOM 304 N ARG A 23 -4.595 -5.017 -5.419 1.00 0.00 N ATOM 305 CA ARG A 23 -3.806 -4.809 -6.650 1.00 0.00 C ATOM 306 C ARG A 23 -2.792 -3.676 -6.501 1.00 0.00 C ATOM 307 O ARG A 23 -1.586 -3.911 -6.589 1.00 0.00 O ATOM 308 CB ARG A 23 -4.752 -4.568 -7.845 1.00 0.00 C ATOM 309 CG ARG A 23 -3.961 -4.268 -9.134 1.00 0.00 C ATOM 310 CD ARG A 23 -4.821 -4.272 -10.399 1.00 0.00 C ATOM 311 NE ARG A 23 -5.682 -3.076 -10.513 1.00 0.00 N ATOM 312 CZ ARG A 23 -6.386 -2.729 -11.578 1.00 0.00 C ATOM 313 NH1 ARG A 23 -6.410 -3.460 -12.658 1.00 0.00 N ATOM 314 NH2 ARG A 23 -7.075 -1.625 -11.589 1.00 0.00 N ATOM 0 H ARG A 23 -5.450 -4.461 -5.389 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.228 -5.714 -6.837 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.380 -5.446 -7.997 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.418 -3.734 -7.622 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.479 -3.295 -9.036 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.167 -5.007 -9.243 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.172 -4.331 -11.273 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.446 -5.165 -10.405 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.738 -2.464 -9.699 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.875 -4.328 -12.698 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.963 -3.164 -13.462 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -7.076 -1.016 -10.770 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.614 -1.368 -12.416 1.00 0.00 H new ATOM 325 N PHE A 24 -3.290 -2.456 -6.313 1.00 0.00 N ATOM 326 CA PHE A 24 -2.467 -1.250 -6.176 1.00 0.00 C ATOM 327 C PHE A 24 -1.888 -1.144 -4.757 1.00 0.00 C ATOM 328 O PHE A 24 -2.379 -1.782 -3.824 1.00 0.00 O ATOM 329 CB PHE A 24 -3.315 -0.008 -6.526 1.00 0.00 C ATOM 330 CG PHE A 24 -2.879 0.807 -7.736 1.00 0.00 C ATOM 331 CD1 PHE A 24 -1.533 1.190 -7.914 1.00 0.00 C ATOM 332 CD2 PHE A 24 -3.845 1.244 -8.664 1.00 0.00 C ATOM 333 CE1 PHE A 24 -1.159 1.981 -9.016 1.00 0.00 C ATOM 334 CE2 PHE A 24 -3.473 2.040 -9.762 1.00 0.00 C ATOM 335 CZ PHE A 24 -2.127 2.407 -9.939 1.00 0.00 C ATOM 0 H PHE A 24 -4.291 -2.272 -6.250 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.627 -1.308 -6.868 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.342 -0.334 -6.689 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.324 0.652 -5.658 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.786 0.875 -7.201 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.880 0.965 -8.531 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.125 2.261 -9.152 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.220 2.369 -10.469 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.839 3.015 -10.783 1.00 0.00 H new ATOM 344 N GLY A 25 -0.881 -0.289 -4.582 1.00 0.00 N ATOM 345 CA GLY A 25 -0.304 0.031 -3.280 1.00 0.00 C ATOM 346 C GLY A 25 0.598 1.261 -3.346 1.00 0.00 C ATOM 347 O GLY A 25 1.476 1.324 -4.211 1.00 0.00 O ATOM 0 H GLY A 25 -0.437 0.208 -5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.104 0.205 -2.561 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.270 -0.822 -2.917 1.00 0.00 H new ATOM 351 N LYS A 26 0.383 2.243 -2.464 1.00 0.00 N ATOM 352 CA LYS A 26 1.193 3.472 -2.390 1.00 0.00 C ATOM 353 C LYS A 26 1.078 4.166 -1.029 1.00 0.00 C ATOM 354 O LYS A 26 0.057 4.049 -0.351 1.00 0.00 O ATOM 355 CB LYS A 26 0.790 4.407 -3.558 1.00 0.00 C ATOM 356 CG LYS A 26 2.031 5.058 -4.181 1.00 0.00 C ATOM 357 CD LYS A 26 1.822 5.542 -5.621 1.00 0.00 C ATOM 358 CE LYS A 26 3.201 5.864 -6.218 1.00 0.00 C ATOM 359 NZ LYS A 26 3.103 6.689 -7.450 1.00 0.00 N ATOM 0 H LYS A 26 -0.366 2.210 -1.772 1.00 0.00 H new ATOM 0 HA LYS A 26 2.246 3.207 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.251 3.839 -4.316 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.111 5.179 -3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.334 5.904 -3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.852 4.341 -4.165 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.320 4.775 -6.212 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.184 6.425 -5.637 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.801 6.392 -5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.722 4.934 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.057 6.881 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.553 6.176 -8.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.630 7.588 -7.229 1.00 0.00 H new ATOM 369 N CYS A 27 2.124 4.885 -0.622 1.00 0.00 N ATOM 370 CA CYS A 27 2.124 5.661 0.620 1.00 0.00 C ATOM 371 C CYS A 27 1.380 6.993 0.400 1.00 0.00 C ATOM 372 O CYS A 27 1.785 7.807 -0.435 1.00 0.00 O ATOM 373 CB CYS A 27 3.578 5.865 1.064 1.00 0.00 C ATOM 374 SG CYS A 27 3.857 6.538 2.725 1.00 0.00 S ATOM 0 H CYS A 27 2.998 4.946 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 27 1.597 5.132 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.088 4.904 1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.059 6.529 0.346 1.00 0.00 H new ATOM 378 N THR A 28 0.289 7.219 1.135 1.00 0.00 N ATOM 379 CA THR A 28 -0.533 8.440 1.078 1.00 0.00 C ATOM 380 C THR A 28 -0.968 8.849 2.484 1.00 0.00 C ATOM 381 O THR A 28 -1.189 7.994 3.341 1.00 0.00 O ATOM 382 CB THR A 28 -1.755 8.247 0.159 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.235 9.513 -0.233 1.00 0.00 O ATOM 384 CG2 THR A 28 -2.929 7.497 0.799 1.00 0.00 C ATOM 0 H THR A 28 -0.062 6.539 1.809 1.00 0.00 H new ATOM 0 HA THR A 28 0.073 9.241 0.655 1.00 0.00 H new ATOM 0 HB THR A 28 -1.400 7.642 -0.675 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.012 9.401 -0.820 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.742 7.410 0.078 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.603 6.502 1.101 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.278 8.046 1.674 1.00 0.00 H new ATOM 392 N ASN A 29 -1.087 10.149 2.760 1.00 0.00 N ATOM 393 CA ASN A 29 -1.452 10.674 4.088 1.00 0.00 C ATOM 394 C ASN A 29 -0.566 10.137 5.253 1.00 0.00 C ATOM 395 O ASN A 29 -1.011 10.040 6.398 1.00 0.00 O ATOM 396 CB ASN A 29 -2.971 10.432 4.268 1.00 0.00 C ATOM 397 CG ASN A 29 -3.621 11.380 5.259 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.012 11.017 6.362 1.00 0.00 O ATOM 399 ND2 ASN A 29 -3.790 12.628 4.883 1.00 0.00 N ATOM 0 H ASN A 29 -0.932 10.879 2.064 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.246 11.743 4.135 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.464 10.535 3.302 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.131 9.406 4.600 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.246 13.292 5.509 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.465 12.933 3.965 1.00 0.00 H new ATOM 405 N GLY A 30 0.684 9.742 4.960 1.00 0.00 N ATOM 406 CA GLY A 30 1.621 9.105 5.905 1.00 0.00 C ATOM 407 C GLY A 30 1.315 7.633 6.241 1.00 0.00 C ATOM 408 O GLY A 30 1.830 7.113 7.235 1.00 0.00 O ATOM 0 H GLY A 30 1.085 9.860 4.029 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.627 9.165 5.490 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.624 9.679 6.831 1.00 0.00 H new ATOM 412 N LYS A 31 0.475 6.963 5.441 1.00 0.00 N ATOM 413 CA LYS A 31 -0.062 5.611 5.670 1.00 0.00 C ATOM 414 C LYS A 31 -0.136 4.810 4.366 1.00 0.00 C ATOM 415 O LYS A 31 -0.156 5.361 3.267 1.00 0.00 O ATOM 416 CB LYS A 31 -1.464 5.744 6.315 1.00 0.00 C ATOM 417 CG LYS A 31 -1.676 4.930 7.601 1.00 0.00 C ATOM 418 CD LYS A 31 -0.681 5.306 8.715 1.00 0.00 C ATOM 419 CE LYS A 31 -1.086 4.745 10.084 1.00 0.00 C ATOM 420 NZ LYS A 31 -2.184 5.535 10.711 1.00 0.00 N ATOM 0 H LYS A 31 0.132 7.369 4.570 1.00 0.00 H new ATOM 0 HA LYS A 31 0.605 5.066 6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.645 6.796 6.536 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.212 5.438 5.584 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.693 5.085 7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.577 3.868 7.374 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.309 4.934 8.453 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.607 6.392 8.779 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.404 3.709 9.971 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.219 4.742 10.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.426 5.121 11.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.872 6.518 10.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.021 5.517 10.094 1.00 0.00 H new ATOM 430 N CYS A 32 -0.160 3.490 4.475 1.00 0.00 N ATOM 431 CA CYS A 32 -0.279 2.612 3.320 1.00 0.00 C ATOM 432 C CYS A 32 -1.729 2.588 2.801 1.00 0.00 C ATOM 433 O CYS A 32 -2.675 2.416 3.573 1.00 0.00 O ATOM 434 CB CYS A 32 0.238 1.228 3.719 1.00 0.00 C ATOM 435 SG CYS A 32 0.375 0.032 2.372 1.00 0.00 S ATOM 0 H CYS A 32 -0.098 2.997 5.366 1.00 0.00 H new ATOM 0 HA CYS A 32 0.325 2.979 2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.219 1.345 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.425 0.817 4.481 1.00 0.00 H new ATOM 439 N HIS A 33 -1.898 2.741 1.488 1.00 0.00 N ATOM 440 CA HIS A 33 -3.176 2.733 0.771 1.00 0.00 C ATOM 441 C HIS A 33 -3.093 1.728 -0.378 1.00 0.00 C ATOM 442 O HIS A 33 -2.116 1.712 -1.124 1.00 0.00 O ATOM 443 CB HIS A 33 -3.475 4.157 0.265 1.00 0.00 C ATOM 444 CG HIS A 33 -4.209 4.247 -1.056 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.531 3.944 -1.305 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.656 4.636 -2.247 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.765 4.149 -2.613 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.649 4.576 -3.231 1.00 0.00 N ATOM 0 H HIS A 33 -1.106 2.881 0.861 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.991 2.430 1.428 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.064 4.675 1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.531 4.695 0.172 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.630 4.937 -2.400 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.716 3.993 -3.100 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.547 4.809 -4.219 1.00 0.00 H new ATOM 456 N CYS A 34 -4.145 0.924 -0.530 1.00 0.00 N ATOM 457 CA CYS A 34 -4.289 -0.080 -1.579 1.00 0.00 C ATOM 458 C CYS A 34 -5.692 0.023 -2.203 1.00 0.00 C ATOM 459 O CYS A 34 -6.611 0.571 -1.587 1.00 0.00 O ATOM 460 CB CYS A 34 -4.094 -1.492 -0.995 1.00 0.00 C ATOM 461 SG CYS A 34 -2.984 -1.730 0.415 1.00 0.00 S ATOM 0 H CYS A 34 -4.948 0.957 0.098 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.532 0.098 -2.343 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.077 -1.863 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.738 -2.133 -1.802 1.00 0.00 H new ATOM 465 N THR A 35 -5.884 -0.576 -3.378 1.00 0.00 N ATOM 466 CA THR A 35 -7.173 -0.602 -4.101 1.00 0.00 C ATOM 467 C THR A 35 -7.382 -1.945 -4.818 1.00 0.00 C ATOM 468 O THR A 35 -6.405 -2.646 -5.116 1.00 0.00 O ATOM 469 CB THR A 35 -7.312 0.571 -5.106 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.069 1.132 -5.468 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.136 1.718 -4.525 1.00 0.00 C ATOM 0 H THR A 35 -5.139 -1.069 -3.871 1.00 0.00 H new ATOM 0 HA THR A 35 -7.952 -0.482 -3.348 1.00 0.00 H new ATOM 0 HB THR A 35 -7.798 0.129 -5.976 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.213 1.864 -6.103 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.211 2.520 -5.259 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.135 1.359 -4.277 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.651 2.094 -3.624 1.00 0.00 H new ATOM 479 N PRO A 36 -8.646 -2.341 -5.073 1.00 0.00 N ATOM 480 CA PRO A 36 -8.974 -3.621 -5.697 1.00 0.00 C ATOM 481 C PRO A 36 -8.603 -3.660 -7.191 1.00 0.00 C ATOM 482 O PRO A 36 -8.364 -2.627 -7.828 1.00 0.00 O ATOM 483 CB PRO A 36 -10.484 -3.796 -5.483 1.00 0.00 C ATOM 484 CG PRO A 36 -11.007 -2.362 -5.448 1.00 0.00 C ATOM 485 CD PRO A 36 -9.870 -1.608 -4.763 1.00 0.00 C ATOM 0 HA PRO A 36 -8.402 -4.434 -5.251 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.940 -4.370 -6.290 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.699 -4.325 -4.554 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.203 -1.978 -6.449 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.939 -2.284 -4.889 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.811 -0.582 -5.125 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.031 -1.557 -3.686 1.00 0.00 H new ATOM 490 N LYS A 37 -8.575 -4.875 -7.748 1.00 0.00 N ATOM 491 CA LYS A 37 -8.441 -5.144 -9.190 1.00 0.00 C ATOM 492 C LYS A 37 -9.711 -4.774 -9.975 1.00 0.00 C ATOM 493 O LYS A 37 -10.829 -5.096 -9.512 1.00 0.00 O ATOM 494 CB LYS A 37 -8.026 -6.612 -9.371 1.00 0.00 C ATOM 495 CG LYS A 37 -7.779 -6.981 -10.842 1.00 0.00 C ATOM 496 CD LYS A 37 -7.021 -8.313 -10.940 1.00 0.00 C ATOM 497 CE LYS A 37 -6.908 -8.739 -12.408 1.00 0.00 C ATOM 498 NZ LYS A 37 -6.191 -10.035 -12.547 1.00 0.00 N ATOM 0 H LYS A 37 -8.647 -5.728 -7.193 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.665 -4.505 -9.611 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.120 -6.803 -8.796 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.804 -7.258 -8.964 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.730 -7.057 -11.369 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.206 -6.193 -11.330 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.027 -8.209 -10.504 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.541 -9.081 -10.368 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.905 -8.826 -12.840 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.382 -7.969 -12.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.132 -10.293 -13.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.231 -9.944 -12.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.707 -10.775 -12.029 1.00 0.00 H new TER 508 LYS A 37