USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 438 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 34 TYR OH : rot 62:sc= 1.76 USER MOD Set 1.2: A 40 LYS NZ :NH3+ -146:sc= 2.07 (180deg=-0.439!) USER MOD Set 2.1: A 19 SER OG : rot 1:sc= -0.234 USER MOD Set 2.2: A 51 THR OG1 : rot -101:sc= 0.103 USER MOD Single : A 6 GLN : amide:sc= -1.45 K(o=-1.5,f=-3.6!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0437 USER MOD Single : A 14 ASN : amide:sc= -0.372 X(o=-0.37,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.12 K(o=1.1,f=-0.77) USER MOD Single : A 21 LYS NZ :NH3+ 164:sc= 2.44 (180deg=1.99) USER MOD Single : A 28 SER OG : rot 86:sc= 0.89 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= -0.736 K(o=-0.74,f=-1.4) USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 1.32 (180deg=0.986) USER MOD Single : A 48 LYS NZ :NH3+ 143:sc= 1.16 (180deg=0.349) USER MOD Single : A 57 MET CE :methyl 158:sc= -0.165 (180deg=-0.693) USER MOD Single : A 58 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 60 LYS NZ :NH3+ 164:sc= 0.943 (180deg=0.56) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 3.604 5.656 3.784 1.00 0.00 N ATOM 22 CA CYS A 2 2.694 6.773 3.805 1.00 0.00 C ATOM 23 C CYS A 2 3.093 7.810 4.828 1.00 0.00 C ATOM 24 O CYS A 2 2.921 9.004 4.607 1.00 0.00 O ATOM 25 CB CYS A 2 1.274 6.293 4.034 1.00 0.00 C ATOM 26 SG CYS A 2 0.676 5.213 2.714 1.00 0.00 S ATOM 0 HA CYS A 2 2.743 7.258 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.225 5.760 4.983 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.613 7.156 4.118 1.00 0.00 H new ATOM 31 N GLU A 3 3.678 7.336 5.895 1.00 0.00 N ATOM 32 CA GLU A 3 4.094 8.122 7.052 1.00 0.00 C ATOM 33 C GLU A 3 5.002 9.314 6.698 1.00 0.00 C ATOM 34 O GLU A 3 4.592 10.452 6.772 1.00 0.00 O ATOM 35 CB GLU A 3 4.732 7.181 8.134 1.00 0.00 C ATOM 36 CG GLU A 3 6.011 6.367 7.753 1.00 0.00 C ATOM 37 CD GLU A 3 5.999 5.806 6.350 1.00 0.00 C ATOM 38 OE1 GLU A 3 5.223 4.893 6.036 1.00 0.00 O ATOM 39 OE2 GLU A 3 6.711 6.334 5.496 1.00 0.00 O ATOM 0 H GLU A 3 3.893 6.344 5.997 1.00 0.00 H new ATOM 0 HA GLU A 3 3.199 8.580 7.472 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.975 7.792 9.003 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.968 6.470 8.447 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.884 7.010 7.866 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.127 5.545 8.459 1.00 0.00 H new ATOM 46 N ARG A 4 6.206 9.035 6.308 1.00 0.00 N ATOM 47 CA ARG A 4 7.155 10.046 5.958 1.00 0.00 C ATOM 48 C ARG A 4 6.844 10.641 4.586 1.00 0.00 C ATOM 49 O ARG A 4 7.057 11.826 4.351 1.00 0.00 O ATOM 50 CB ARG A 4 8.605 9.470 6.055 1.00 0.00 C ATOM 51 CG ARG A 4 9.745 10.412 5.624 1.00 0.00 C ATOM 52 CD ARG A 4 9.950 10.417 4.113 1.00 0.00 C ATOM 53 NE ARG A 4 10.897 11.449 3.662 1.00 0.00 N ATOM 54 CZ ARG A 4 11.040 11.822 2.374 1.00 0.00 C ATOM 55 NH1 ARG A 4 10.424 11.145 1.407 1.00 0.00 N ATOM 56 NH2 ARG A 4 11.842 12.850 2.059 1.00 0.00 N ATOM 0 H ARG A 4 6.563 8.084 6.222 1.00 0.00 H new ATOM 0 HA ARG A 4 7.082 10.870 6.668 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.784 9.166 7.086 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.657 8.569 5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.524 11.424 5.962 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.670 10.107 6.113 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.312 9.438 3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.989 10.575 3.623 1.00 0.00 H new ATOM 0 HE ARG A 4 11.478 11.908 4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.841 10.341 1.639 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.535 11.431 0.434 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.343 13.349 2.794 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.950 13.132 1.085 1.00 0.00 H new ATOM 70 N GLU A 5 6.330 9.809 3.720 1.00 0.00 N ATOM 71 CA GLU A 5 6.088 10.166 2.327 1.00 0.00 C ATOM 72 C GLU A 5 4.950 11.182 2.130 1.00 0.00 C ATOM 73 O GLU A 5 5.132 12.181 1.457 1.00 0.00 O ATOM 74 CB GLU A 5 5.815 8.906 1.499 1.00 0.00 C ATOM 75 CG GLU A 5 6.961 7.897 1.488 1.00 0.00 C ATOM 76 CD GLU A 5 8.230 8.462 0.886 1.00 0.00 C ATOM 77 OE1 GLU A 5 8.361 8.466 -0.355 1.00 0.00 O ATOM 78 OE2 GLU A 5 9.097 8.905 1.638 1.00 0.00 O ATOM 0 H GLU A 5 6.061 8.853 3.953 1.00 0.00 H new ATOM 0 HA GLU A 5 6.997 10.658 1.980 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.921 8.418 1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.597 9.201 0.473 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.162 7.570 2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.658 7.015 0.924 1.00 0.00 H new ATOM 85 N GLN A 6 3.796 10.938 2.739 1.00 0.00 N ATOM 86 CA GLN A 6 2.615 11.764 2.464 1.00 0.00 C ATOM 87 C GLN A 6 2.079 12.330 3.742 1.00 0.00 C ATOM 88 O GLN A 6 1.150 13.130 3.737 1.00 0.00 O ATOM 89 CB GLN A 6 1.508 10.882 1.903 1.00 0.00 C ATOM 90 CG GLN A 6 1.837 10.088 0.666 1.00 0.00 C ATOM 91 CD GLN A 6 1.959 10.928 -0.595 1.00 0.00 C ATOM 92 OE1 GLN A 6 2.340 12.083 -0.574 1.00 0.00 O ATOM 93 NE2 GLN A 6 1.604 10.343 -1.695 1.00 0.00 N ATOM 0 H GLN A 6 3.648 10.190 3.416 1.00 0.00 H new ATOM 0 HA GLN A 6 2.904 12.553 1.770 1.00 0.00 H new ATOM 0 HB2 GLN A 6 1.200 10.185 2.683 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.648 11.514 1.683 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.774 9.556 0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.064 9.334 0.515 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.289 9.373 -1.678 1.00 0.00 H new ATOM 0 HE22 GLN A 6 1.639 10.852 -2.578 1.00 0.00 H new ATOM 102 N GLN A 7 2.666 11.876 4.833 1.00 0.00 N ATOM 103 CA GLN A 7 2.202 12.130 6.180 1.00 0.00 C ATOM 104 C GLN A 7 0.802 11.514 6.395 1.00 0.00 C ATOM 105 O GLN A 7 0.050 11.896 7.284 1.00 0.00 O ATOM 106 CB GLN A 7 2.284 13.611 6.542 1.00 0.00 C ATOM 107 CG GLN A 7 3.694 14.156 6.398 1.00 0.00 C ATOM 108 CD GLN A 7 3.804 15.644 6.671 1.00 0.00 C ATOM 109 OE1 GLN A 7 3.066 16.210 7.465 1.00 0.00 O ATOM 110 NE2 GLN A 7 4.725 16.294 6.003 1.00 0.00 N ATOM 0 H GLN A 7 3.508 11.301 4.803 1.00 0.00 H new ATOM 0 HA GLN A 7 2.873 11.631 6.879 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.609 14.178 5.901 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.944 13.753 7.568 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.352 13.621 7.082 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.051 13.954 5.388 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.327 15.796 5.347 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.840 17.298 6.139 1.00 0.00 H new ATOM 119 N LEU A 8 0.524 10.497 5.601 1.00 0.00 N ATOM 120 CA LEU A 8 -0.716 9.783 5.625 1.00 0.00 C ATOM 121 C LEU A 8 -0.594 8.543 6.398 1.00 0.00 C ATOM 122 O LEU A 8 0.498 8.034 6.664 1.00 0.00 O ATOM 123 CB LEU A 8 -1.196 9.446 4.213 1.00 0.00 C ATOM 124 CG LEU A 8 -1.718 10.611 3.402 1.00 0.00 C ATOM 125 CD1 LEU A 8 -1.936 10.204 1.949 1.00 0.00 C ATOM 126 CD2 LEU A 8 -3.015 11.147 3.998 1.00 0.00 C ATOM 0 H LEU A 8 1.181 10.143 4.905 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.448 10.436 6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.370 8.989 3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.984 8.696 4.286 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.969 11.403 3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.312 11.057 1.385 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.991 9.872 1.519 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.661 9.391 1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.372 11.984 3.399 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.767 10.358 4.003 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.835 11.483 5.019 1.00 0.00 H new ATOM 138 N GLU A 9 -1.710 8.062 6.723 1.00 0.00 N ATOM 139 CA GLU A 9 -1.860 6.826 7.423 1.00 0.00 C ATOM 140 C GLU A 9 -1.794 5.756 6.360 1.00 0.00 C ATOM 141 O GLU A 9 -2.026 6.041 5.193 1.00 0.00 O ATOM 142 CB GLU A 9 -3.221 6.815 8.055 1.00 0.00 C ATOM 143 CG GLU A 9 -3.517 5.712 9.045 1.00 0.00 C ATOM 144 CD GLU A 9 -4.948 5.815 9.501 1.00 0.00 C ATOM 145 OE1 GLU A 9 -5.825 5.234 8.844 1.00 0.00 O ATOM 146 OE2 GLU A 9 -5.231 6.569 10.452 1.00 0.00 O ATOM 0 H GLU A 9 -2.596 8.520 6.510 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.104 6.677 8.194 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.366 7.770 8.561 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.963 6.761 7.258 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.340 4.740 8.585 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.846 5.787 9.900 1.00 0.00 H new ATOM 153 N SER A 10 -1.430 4.600 6.721 1.00 0.00 N ATOM 154 CA SER A 10 -1.361 3.524 5.832 1.00 0.00 C ATOM 155 C SER A 10 -2.652 2.715 5.863 1.00 0.00 C ATOM 156 O SER A 10 -3.352 2.712 6.864 1.00 0.00 O ATOM 157 CB SER A 10 -0.241 2.705 6.313 1.00 0.00 C ATOM 158 OG SER A 10 -0.488 2.248 7.639 1.00 0.00 O ATOM 0 H SER A 10 -1.162 4.367 7.677 1.00 0.00 H new ATOM 0 HA SER A 10 -1.221 3.857 4.804 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.096 1.852 5.650 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.680 3.288 6.289 1.00 0.00 H new ATOM 0 HG SER A 10 0.267 1.703 7.943 1.00 0.00 H new ATOM 164 N CYS A 11 -2.930 2.018 4.804 1.00 0.00 N ATOM 165 CA CYS A 11 -4.099 1.175 4.726 1.00 0.00 C ATOM 166 C CYS A 11 -3.856 0.162 3.616 1.00 0.00 C ATOM 167 O CYS A 11 -2.783 0.156 3.013 1.00 0.00 O ATOM 168 CB CYS A 11 -5.400 2.003 4.465 1.00 0.00 C ATOM 169 SG CYS A 11 -6.946 1.019 4.528 1.00 0.00 S ATOM 0 H CYS A 11 -2.354 2.013 3.962 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.255 0.668 5.678 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.462 2.803 5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.325 2.477 3.487 1.00 0.00 H new ATOM 174 N ALA A 12 -4.818 -0.659 3.344 1.00 0.00 N ATOM 175 CA ALA A 12 -4.705 -1.666 2.332 1.00 0.00 C ATOM 176 C ALA A 12 -5.870 -1.527 1.387 1.00 0.00 C ATOM 177 O ALA A 12 -6.997 -1.275 1.816 1.00 0.00 O ATOM 178 CB ALA A 12 -4.692 -3.051 2.963 1.00 0.00 C ATOM 0 H ALA A 12 -5.718 -0.651 3.824 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.771 -1.539 1.785 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.606 -3.806 2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.844 -3.133 3.642 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.617 -3.207 3.518 1.00 0.00 H new ATOM 184 N CYS A 13 -5.607 -1.634 0.127 1.00 0.00 N ATOM 185 CA CYS A 13 -6.635 -1.532 -0.866 1.00 0.00 C ATOM 186 C CYS A 13 -7.464 -2.804 -0.915 1.00 0.00 C ATOM 187 O CYS A 13 -6.931 -3.909 -0.936 1.00 0.00 O ATOM 188 CB CYS A 13 -6.020 -1.155 -2.212 1.00 0.00 C ATOM 189 SG CYS A 13 -5.216 0.512 -2.199 1.00 0.00 S ATOM 0 H CYS A 13 -4.672 -1.795 -0.248 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.328 -0.734 -0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.281 -1.906 -2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.796 -1.172 -2.977 1.00 0.00 H new ATOM 194 N ASN A 14 -8.791 -2.620 -0.873 1.00 0.00 N ATOM 195 CA ASN A 14 -9.781 -3.717 -0.844 1.00 0.00 C ATOM 196 C ASN A 14 -9.687 -4.590 -2.090 1.00 0.00 C ATOM 197 O ASN A 14 -10.044 -5.760 -2.065 1.00 0.00 O ATOM 198 CB ASN A 14 -11.201 -3.136 -0.713 1.00 0.00 C ATOM 199 CG ASN A 14 -12.317 -4.187 -0.583 1.00 0.00 C ATOM 200 OD1 ASN A 14 -13.420 -3.975 -1.051 1.00 0.00 O ATOM 201 ND2 ASN A 14 -12.054 -5.293 0.084 1.00 0.00 N ATOM 0 H ASN A 14 -9.218 -1.694 -0.858 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.562 -4.345 0.020 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.232 -2.483 0.159 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -11.406 -2.514 -1.584 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.783 -5.994 0.217 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.121 -5.448 0.467 1.00 0.00 H new ATOM 208 N GLU A 15 -9.209 -4.011 -3.164 1.00 0.00 N ATOM 209 CA GLU A 15 -9.013 -4.723 -4.379 1.00 0.00 C ATOM 210 C GLU A 15 -7.883 -5.743 -4.129 1.00 0.00 C ATOM 211 O GLU A 15 -6.899 -5.401 -3.471 1.00 0.00 O ATOM 212 CB GLU A 15 -8.696 -3.718 -5.514 1.00 0.00 C ATOM 213 CG GLU A 15 -8.674 -4.277 -6.945 1.00 0.00 C ATOM 214 CD GLU A 15 -7.511 -5.188 -7.191 1.00 0.00 C ATOM 215 OE1 GLU A 15 -6.384 -4.706 -7.135 1.00 0.00 O ATOM 216 OE2 GLU A 15 -7.710 -6.394 -7.370 1.00 0.00 O ATOM 0 H GLU A 15 -8.947 -3.026 -3.208 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.903 -5.267 -4.695 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.433 -2.916 -5.474 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.724 -3.269 -5.309 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.601 -4.819 -7.134 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.639 -3.450 -7.654 1.00 0.00 H new ATOM 223 N THR A 16 -8.033 -6.953 -4.654 1.00 0.00 N ATOM 224 CA THR A 16 -7.120 -8.058 -4.400 1.00 0.00 C ATOM 225 C THR A 16 -5.673 -7.735 -4.697 1.00 0.00 C ATOM 226 O THR A 16 -4.816 -7.918 -3.847 1.00 0.00 O ATOM 227 CB THR A 16 -7.508 -9.305 -5.206 1.00 0.00 C ATOM 228 OG1 THR A 16 -8.816 -9.742 -4.791 1.00 0.00 O ATOM 229 CG2 THR A 16 -6.471 -10.432 -5.000 1.00 0.00 C ATOM 0 H THR A 16 -8.803 -7.196 -5.277 1.00 0.00 H new ATOM 0 HA THR A 16 -7.212 -8.249 -3.331 1.00 0.00 H new ATOM 0 HB THR A 16 -7.526 -9.058 -6.268 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.073 -10.538 -5.302 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.765 -11.307 -5.580 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.491 -10.089 -5.331 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.425 -10.696 -3.943 1.00 0.00 H new ATOM 237 N ASP A 17 -5.396 -7.247 -5.860 1.00 0.00 N ATOM 238 CA ASP A 17 -4.021 -7.060 -6.234 1.00 0.00 C ATOM 239 C ASP A 17 -3.468 -5.841 -5.543 1.00 0.00 C ATOM 240 O ASP A 17 -2.274 -5.776 -5.175 1.00 0.00 O ATOM 241 CB ASP A 17 -3.882 -6.892 -7.715 1.00 0.00 C ATOM 242 CG ASP A 17 -2.443 -6.989 -8.176 1.00 0.00 C ATOM 243 OD1 ASP A 17 -1.930 -8.125 -8.278 1.00 0.00 O ATOM 244 OD2 ASP A 17 -1.802 -5.952 -8.428 1.00 0.00 O ATOM 0 H ASP A 17 -6.084 -6.973 -6.561 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.464 -7.947 -5.931 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.475 -7.654 -8.221 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.290 -5.924 -8.008 1.00 0.00 H new ATOM 249 N ASN A 18 -4.330 -4.875 -5.323 1.00 0.00 N ATOM 250 CA ASN A 18 -3.944 -3.673 -4.691 1.00 0.00 C ATOM 251 C ASN A 18 -3.814 -3.810 -3.195 1.00 0.00 C ATOM 252 O ASN A 18 -3.408 -2.873 -2.523 1.00 0.00 O ATOM 253 CB ASN A 18 -4.785 -2.473 -5.129 1.00 0.00 C ATOM 254 CG ASN A 18 -4.393 -1.958 -6.512 1.00 0.00 C ATOM 255 OD1 ASN A 18 -3.570 -1.055 -6.634 1.00 0.00 O ATOM 256 ND2 ASN A 18 -4.925 -2.547 -7.548 1.00 0.00 N ATOM 0 H ASN A 18 -5.315 -4.918 -5.584 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.936 -3.457 -5.044 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.838 -2.754 -5.135 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.673 -1.670 -4.401 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.659 -2.260 -8.490 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.606 -3.294 -7.416 1.00 0.00 H new ATOM 263 N SER A 19 -4.113 -4.994 -2.667 1.00 0.00 N ATOM 264 CA SER A 19 -3.877 -5.252 -1.245 1.00 0.00 C ATOM 265 C SER A 19 -2.356 -5.262 -0.996 1.00 0.00 C ATOM 266 O SER A 19 -1.880 -4.900 0.066 1.00 0.00 O ATOM 267 CB SER A 19 -4.482 -6.590 -0.853 1.00 0.00 C ATOM 268 OG SER A 19 -5.743 -6.733 -1.436 1.00 0.00 O ATOM 0 H SER A 19 -4.511 -5.776 -3.187 1.00 0.00 H new ATOM 0 HA SER A 19 -4.345 -4.474 -0.641 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.829 -7.402 -1.175 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.564 -6.658 0.232 1.00 0.00 H new ATOM 0 HG SER A 19 -5.947 -5.939 -1.973 1.00 0.00 H new ATOM 274 N CYS A 20 -1.611 -5.637 -2.033 1.00 0.00 N ATOM 275 CA CYS A 20 -0.155 -5.648 -1.997 1.00 0.00 C ATOM 276 C CYS A 20 0.439 -4.340 -2.426 1.00 0.00 C ATOM 277 O CYS A 20 1.616 -4.265 -2.776 1.00 0.00 O ATOM 278 CB CYS A 20 0.399 -6.716 -2.880 1.00 0.00 C ATOM 279 SG CYS A 20 0.522 -8.319 -2.127 1.00 0.00 S ATOM 0 H CYS A 20 -2.004 -5.942 -2.924 1.00 0.00 H new ATOM 0 HA CYS A 20 0.113 -5.837 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.228 -6.795 -3.768 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.390 -6.411 -3.216 1.00 0.00 H new ATOM 284 N LYS A 21 -0.333 -3.329 -2.453 1.00 0.00 N ATOM 285 CA LYS A 21 0.165 -2.062 -2.747 1.00 0.00 C ATOM 286 C LYS A 21 0.098 -1.288 -1.538 1.00 0.00 C ATOM 287 O LYS A 21 -0.737 -1.515 -0.665 1.00 0.00 O ATOM 288 CB LYS A 21 -0.609 -1.411 -3.872 1.00 0.00 C ATOM 289 CG LYS A 21 -0.723 -2.258 -5.131 1.00 0.00 C ATOM 290 CD LYS A 21 0.609 -2.650 -5.708 1.00 0.00 C ATOM 291 CE LYS A 21 0.423 -3.463 -6.995 1.00 0.00 C ATOM 292 NZ LYS A 21 -0.260 -4.756 -6.756 1.00 0.00 N ATOM 0 H LYS A 21 -1.336 -3.364 -2.269 1.00 0.00 H new ATOM 0 HA LYS A 21 1.196 -2.129 -3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.612 -1.174 -3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.129 -0.466 -4.127 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.292 -3.160 -4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.288 -1.706 -5.882 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.197 -1.757 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.169 -3.236 -4.979 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.155 -2.878 -7.710 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.397 -3.649 -7.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.603 -5.140 -7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.408 -5.427 -6.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.065 -4.610 -6.114 1.00 0.00 H new ATOM 306 N VAL A 22 1.006 -0.439 -1.453 1.00 0.00 N ATOM 307 CA VAL A 22 1.110 0.400 -0.378 1.00 0.00 C ATOM 308 C VAL A 22 0.115 1.464 -0.522 1.00 0.00 C ATOM 309 O VAL A 22 0.247 2.331 -1.340 1.00 0.00 O ATOM 310 CB VAL A 22 2.498 0.945 -0.295 1.00 0.00 C ATOM 311 CG1 VAL A 22 2.571 1.983 0.802 1.00 0.00 C ATOM 312 CG2 VAL A 22 3.459 -0.243 -0.099 1.00 0.00 C ATOM 0 H VAL A 22 1.727 -0.305 -2.162 1.00 0.00 H new ATOM 0 HA VAL A 22 0.915 -0.136 0.551 1.00 0.00 H new ATOM 0 HB VAL A 22 2.793 1.460 -1.209 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.585 2.379 0.861 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.876 2.794 0.582 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.305 1.525 1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.483 0.124 -0.035 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.204 -0.769 0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.371 -0.926 -0.944 1.00 0.00 H new ATOM 322 N CYS A 23 -0.899 1.318 0.188 1.00 0.00 N ATOM 323 CA CYS A 23 -1.971 2.250 0.164 1.00 0.00 C ATOM 324 C CYS A 23 -1.945 3.125 1.412 1.00 0.00 C ATOM 325 O CYS A 23 -1.522 2.693 2.493 1.00 0.00 O ATOM 326 CB CYS A 23 -3.309 1.523 0.046 1.00 0.00 C ATOM 327 SG CYS A 23 -3.393 0.256 -1.301 1.00 0.00 S ATOM 0 H CYS A 23 -1.037 0.536 0.828 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.851 2.892 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.526 1.036 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.093 2.261 -0.120 1.00 0.00 H new ATOM 332 N CYS A 24 -2.370 4.339 1.254 1.00 0.00 N ATOM 333 CA CYS A 24 -2.459 5.282 2.310 1.00 0.00 C ATOM 334 C CYS A 24 -3.914 5.448 2.642 1.00 0.00 C ATOM 335 O CYS A 24 -4.768 4.897 1.947 1.00 0.00 O ATOM 336 CB CYS A 24 -1.867 6.612 1.863 1.00 0.00 C ATOM 337 SG CYS A 24 -0.119 6.523 1.388 1.00 0.00 S ATOM 0 H CYS A 24 -2.674 4.708 0.353 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.905 4.940 3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.443 6.988 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.976 7.336 2.671 1.00 0.00 H new ATOM 342 N ARG A 25 -4.220 6.167 3.672 1.00 0.00 N ATOM 343 CA ARG A 25 -5.570 6.359 4.023 1.00 0.00 C ATOM 344 C ARG A 25 -5.801 7.834 4.019 1.00 0.00 C ATOM 345 O ARG A 25 -5.094 8.581 4.700 1.00 0.00 O ATOM 346 CB ARG A 25 -5.828 5.700 5.362 1.00 0.00 C ATOM 347 CG ARG A 25 -7.287 5.452 5.681 1.00 0.00 C ATOM 348 CD ARG A 25 -7.955 6.659 6.317 1.00 0.00 C ATOM 349 NE ARG A 25 -7.341 7.012 7.603 1.00 0.00 N ATOM 350 CZ ARG A 25 -7.438 8.191 8.220 1.00 0.00 C ATOM 351 NH1 ARG A 25 -8.027 9.230 7.609 1.00 0.00 N ATOM 352 NH2 ARG A 25 -6.887 8.352 9.422 1.00 0.00 N ATOM 0 H ARG A 25 -3.544 6.628 4.281 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.270 5.899 3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.298 4.748 5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.401 6.325 6.146 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.816 5.188 4.765 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.369 4.598 6.354 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.890 7.509 5.638 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.015 6.451 6.466 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.790 6.290 8.067 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.404 9.121 6.667 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.098 10.129 8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.395 7.577 9.865 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.958 9.251 9.899 1.00 0.00 H new ATOM 366 N ASP A 26 -6.746 8.254 3.235 1.00 0.00 N ATOM 367 CA ASP A 26 -6.947 9.629 2.979 1.00 0.00 C ATOM 368 C ASP A 26 -7.970 10.209 3.943 1.00 0.00 C ATOM 369 O ASP A 26 -8.449 9.546 4.880 1.00 0.00 O ATOM 370 CB ASP A 26 -7.377 9.840 1.492 1.00 0.00 C ATOM 371 CG ASP A 26 -8.881 9.817 1.289 1.00 0.00 C ATOM 372 OD1 ASP A 26 -9.503 8.784 1.510 1.00 0.00 O ATOM 373 OD2 ASP A 26 -9.453 10.891 1.017 1.00 0.00 O ATOM 0 H ASP A 26 -7.401 7.637 2.754 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.009 10.161 3.138 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.985 10.794 1.140 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.923 9.063 0.877 1.00 0.00 H new ATOM 378 N LEU A 27 -8.288 11.414 3.683 1.00 0.00 N ATOM 379 CA LEU A 27 -9.181 12.232 4.438 1.00 0.00 C ATOM 380 C LEU A 27 -10.609 11.738 4.402 1.00 0.00 C ATOM 381 O LEU A 27 -11.315 11.771 5.404 1.00 0.00 O ATOM 382 CB LEU A 27 -9.136 13.689 3.978 1.00 0.00 C ATOM 383 CG LEU A 27 -9.057 13.971 2.460 1.00 0.00 C ATOM 384 CD1 LEU A 27 -9.680 15.323 2.155 1.00 0.00 C ATOM 385 CD2 LEU A 27 -7.600 13.997 1.982 1.00 0.00 C ATOM 0 H LEU A 27 -7.906 11.904 2.874 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.831 12.168 5.468 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.025 14.188 4.364 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.275 14.161 4.450 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.594 13.175 1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.622 15.517 1.084 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.724 15.321 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.141 16.102 2.695 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.572 14.197 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.057 14.780 2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.134 13.032 2.183 1.00 0.00 H new ATOM 397 N SER A 28 -10.997 11.253 3.266 1.00 0.00 N ATOM 398 CA SER A 28 -12.312 10.777 3.002 1.00 0.00 C ATOM 399 C SER A 28 -12.470 9.397 3.622 1.00 0.00 C ATOM 400 O SER A 28 -13.566 8.821 3.666 1.00 0.00 O ATOM 401 CB SER A 28 -12.474 10.685 1.499 1.00 0.00 C ATOM 402 OG SER A 28 -12.028 11.874 0.875 1.00 0.00 O ATOM 0 H SER A 28 -10.375 11.176 2.462 1.00 0.00 H new ATOM 0 HA SER A 28 -13.064 11.445 3.423 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.909 9.834 1.119 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.521 10.509 1.251 1.00 0.00 H new ATOM 0 HG SER A 28 -11.061 11.822 0.725 1.00 0.00 H new ATOM 408 N GLY A 29 -11.362 8.872 4.066 1.00 0.00 N ATOM 409 CA GLY A 29 -11.320 7.631 4.698 1.00 0.00 C ATOM 410 C GLY A 29 -11.293 6.480 3.729 1.00 0.00 C ATOM 411 O GLY A 29 -11.884 5.436 3.972 1.00 0.00 O ATOM 0 H GLY A 29 -10.452 9.326 3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.437 7.583 5.335 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -12.189 7.531 5.349 1.00 0.00 H new ATOM 415 N ARG A 30 -10.659 6.690 2.614 1.00 0.00 N ATOM 416 CA ARG A 30 -10.468 5.664 1.638 1.00 0.00 C ATOM 417 C ARG A 30 -9.017 5.253 1.634 1.00 0.00 C ATOM 418 O ARG A 30 -8.133 6.019 2.051 1.00 0.00 O ATOM 419 CB ARG A 30 -10.907 6.111 0.225 1.00 0.00 C ATOM 420 CG ARG A 30 -12.406 5.995 -0.079 1.00 0.00 C ATOM 421 CD ARG A 30 -13.297 6.844 0.824 1.00 0.00 C ATOM 422 NE ARG A 30 -14.727 6.651 0.487 1.00 0.00 N ATOM 423 CZ ARG A 30 -15.776 6.963 1.277 1.00 0.00 C ATOM 424 NH1 ARG A 30 -15.588 7.564 2.450 1.00 0.00 N ATOM 425 NH2 ARG A 30 -17.024 6.686 0.869 1.00 0.00 N ATOM 0 H ARG A 30 -10.256 7.590 2.355 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.097 4.816 1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.607 7.149 0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.360 5.519 -0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.578 6.284 -1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.704 4.951 0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.125 6.576 1.867 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.033 7.896 0.717 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.938 6.246 -0.425 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.644 7.793 2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.388 7.795 3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.178 6.241 -0.036 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -17.819 6.921 1.464 1.00 0.00 H new ATOM 439 N CYS A 31 -8.771 4.061 1.208 1.00 0.00 N ATOM 440 CA CYS A 31 -7.440 3.549 1.147 1.00 0.00 C ATOM 441 C CYS A 31 -6.957 3.649 -0.288 1.00 0.00 C ATOM 442 O CYS A 31 -7.430 2.933 -1.169 1.00 0.00 O ATOM 443 CB CYS A 31 -7.424 2.119 1.675 1.00 0.00 C ATOM 444 SG CYS A 31 -8.253 1.983 3.307 1.00 0.00 S ATOM 0 H CYS A 31 -9.489 3.410 0.890 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.761 4.127 1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.920 1.462 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.393 1.775 1.762 1.00 0.00 H new ATOM 449 N VAL A 32 -6.073 4.585 -0.508 1.00 0.00 N ATOM 450 CA VAL A 32 -5.566 4.913 -1.791 1.00 0.00 C ATOM 451 C VAL A 32 -4.126 4.513 -1.966 1.00 0.00 C ATOM 452 O VAL A 32 -3.323 4.768 -1.104 1.00 0.00 O ATOM 453 CB VAL A 32 -5.724 6.407 -2.130 1.00 0.00 C ATOM 454 CG1 VAL A 32 -7.132 6.666 -2.598 1.00 0.00 C ATOM 455 CG2 VAL A 32 -5.375 7.282 -0.908 1.00 0.00 C ATOM 0 H VAL A 32 -5.678 5.156 0.239 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.174 4.334 -2.486 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.033 6.671 -2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.247 7.723 -2.839 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.336 6.067 -3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.833 6.395 -1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.493 8.334 -1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.042 7.036 -0.082 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.343 7.095 -0.610 1.00 0.00 H new ATOM 465 N PRO A 33 -3.791 3.908 -3.095 1.00 0.00 N ATOM 466 CA PRO A 33 -2.415 3.463 -3.392 1.00 0.00 C ATOM 467 C PRO A 33 -1.421 4.638 -3.367 1.00 0.00 C ATOM 468 O PRO A 33 -1.661 5.676 -4.000 1.00 0.00 O ATOM 469 CB PRO A 33 -2.526 2.885 -4.817 1.00 0.00 C ATOM 470 CG PRO A 33 -3.796 3.451 -5.375 1.00 0.00 C ATOM 471 CD PRO A 33 -4.717 3.628 -4.205 1.00 0.00 C ATOM 0 HA PRO A 33 -2.043 2.747 -2.659 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.668 3.170 -5.425 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -2.556 1.796 -4.798 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.613 4.402 -5.875 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.230 2.780 -6.116 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.417 4.448 -4.363 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.311 2.733 -4.019 1.00 0.00 H new ATOM 479 N TYR A 34 -0.334 4.500 -2.614 1.00 0.00 N ATOM 480 CA TYR A 34 0.637 5.553 -2.524 1.00 0.00 C ATOM 481 C TYR A 34 1.453 5.736 -3.769 1.00 0.00 C ATOM 482 O TYR A 34 2.044 4.797 -4.313 1.00 0.00 O ATOM 483 CB TYR A 34 1.532 5.429 -1.271 1.00 0.00 C ATOM 484 CG TYR A 34 2.985 5.887 -1.443 1.00 0.00 C ATOM 485 CD1 TYR A 34 3.341 7.226 -1.701 1.00 0.00 C ATOM 486 CD2 TYR A 34 4.011 4.963 -1.364 1.00 0.00 C ATOM 487 CE1 TYR A 34 4.630 7.575 -1.866 1.00 0.00 C ATOM 488 CE2 TYR A 34 5.311 5.344 -1.528 1.00 0.00 C ATOM 489 CZ TYR A 34 5.617 6.632 -1.775 1.00 0.00 C ATOM 490 OH TYR A 34 6.925 6.977 -1.951 1.00 0.00 O ATOM 0 H TYR A 34 -0.116 3.669 -2.065 1.00 0.00 H new ATOM 0 HA TYR A 34 0.049 6.464 -2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.081 6.009 -0.466 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.534 4.387 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 34 2.571 7.980 -1.767 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.780 3.926 -1.170 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.887 8.604 -2.071 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.099 4.609 -1.459 1.00 0.00 H new ATOM 0 HH TYR A 34 7.190 7.618 -1.259 1.00 0.00 H new ATOM 500 N VAL A 35 1.450 6.955 -4.199 1.00 0.00 N ATOM 501 CA VAL A 35 2.266 7.465 -5.189 1.00 0.00 C ATOM 502 C VAL A 35 2.391 8.859 -4.761 1.00 0.00 C ATOM 503 O VAL A 35 1.387 9.458 -4.349 1.00 0.00 O ATOM 504 CB VAL A 35 1.646 7.546 -6.576 1.00 0.00 C ATOM 505 CG1 VAL A 35 2.635 7.138 -7.623 1.00 0.00 C ATOM 506 CG2 VAL A 35 0.303 6.853 -6.697 1.00 0.00 C ATOM 0 H VAL A 35 0.815 7.657 -3.819 1.00 0.00 H new ATOM 0 HA VAL A 35 3.157 6.844 -5.284 1.00 0.00 H new ATOM 0 HB VAL A 35 1.402 8.593 -6.753 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.171 7.203 -8.607 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.500 7.801 -7.585 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.956 6.112 -7.440 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.070 6.957 -7.716 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.417 5.795 -6.459 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.405 7.307 -6.003 1.00 0.00 H new ATOM 516 N ASP A 36 3.528 9.373 -4.783 1.00 0.00 N ATOM 517 CA ASP A 36 3.708 10.721 -4.441 1.00 0.00 C ATOM 518 C ASP A 36 3.720 11.487 -5.631 1.00 0.00 C ATOM 519 O ASP A 36 3.393 10.992 -6.714 1.00 0.00 O ATOM 520 CB ASP A 36 4.902 10.931 -3.517 1.00 0.00 C ATOM 521 CG ASP A 36 6.226 10.519 -4.126 1.00 0.00 C ATOM 522 OD1 ASP A 36 6.230 9.949 -5.232 1.00 0.00 O ATOM 523 OD2 ASP A 36 7.272 10.743 -3.500 1.00 0.00 O ATOM 0 H ASP A 36 4.381 8.877 -5.040 1.00 0.00 H new ATOM 0 HA ASP A 36 2.872 11.077 -3.838 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.953 11.983 -3.238 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.743 10.365 -2.599 1.00 0.00 H new ATOM 528 N ALA A 37 4.024 12.675 -5.467 1.00 0.00 N ATOM 529 CA ALA A 37 3.893 13.587 -6.480 1.00 0.00 C ATOM 530 C ALA A 37 4.926 13.342 -7.579 1.00 0.00 C ATOM 531 O ALA A 37 4.726 13.689 -8.742 1.00 0.00 O ATOM 532 CB ALA A 37 3.959 14.913 -5.867 1.00 0.00 C ATOM 0 H ALA A 37 4.385 13.059 -4.594 1.00 0.00 H new ATOM 0 HA ALA A 37 2.937 13.493 -6.995 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.859 15.676 -6.639 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.151 15.020 -5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.917 15.033 -5.361 1.00 0.00 H new ATOM 538 N GLU A 38 5.968 12.648 -7.179 1.00 0.00 N ATOM 539 CA GLU A 38 7.021 12.254 -7.986 1.00 0.00 C ATOM 540 C GLU A 38 6.692 10.912 -8.669 1.00 0.00 C ATOM 541 O GLU A 38 7.524 10.365 -9.402 1.00 0.00 O ATOM 542 CB GLU A 38 8.238 12.099 -7.114 1.00 0.00 C ATOM 543 CG GLU A 38 8.654 13.364 -6.359 1.00 0.00 C ATOM 544 CD GLU A 38 8.900 14.558 -7.267 1.00 0.00 C ATOM 545 OE1 GLU A 38 10.021 14.678 -7.805 1.00 0.00 O ATOM 546 OE2 GLU A 38 7.973 15.385 -7.423 1.00 0.00 O ATOM 0 H GLU A 38 6.076 12.341 -6.212 1.00 0.00 H new ATOM 0 HA GLU A 38 7.200 12.998 -8.763 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.050 11.306 -6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.073 11.772 -7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.877 13.620 -5.638 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.561 13.157 -5.791 1.00 0.00 H new ATOM 553 N GLN A 39 5.463 10.359 -8.381 1.00 0.00 N ATOM 554 CA GLN A 39 4.951 9.175 -8.966 1.00 0.00 C ATOM 555 C GLN A 39 5.712 7.939 -8.502 1.00 0.00 C ATOM 556 O GLN A 39 5.800 6.930 -9.204 1.00 0.00 O ATOM 557 CB GLN A 39 4.923 9.361 -10.439 1.00 0.00 C ATOM 558 CG GLN A 39 3.892 10.379 -10.876 1.00 0.00 C ATOM 559 CD GLN A 39 4.014 10.758 -12.331 1.00 0.00 C ATOM 560 OE1 GLN A 39 3.413 10.148 -13.202 1.00 0.00 O ATOM 561 NE2 GLN A 39 4.792 11.777 -12.604 1.00 0.00 N ATOM 0 H GLN A 39 4.822 10.778 -7.708 1.00 0.00 H new ATOM 0 HA GLN A 39 3.929 8.993 -8.633 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.909 9.677 -10.781 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.711 8.405 -10.919 1.00 0.00 H new ATOM 0 HG2 GLN A 39 2.895 9.979 -10.693 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.993 11.275 -10.264 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.279 12.263 -11.851 1.00 0.00 H new ATOM 0 HE22 GLN A 39 4.911 12.084 -13.570 1.00 0.00 H new ATOM 570 N LYS A 40 6.194 8.002 -7.272 1.00 0.00 N ATOM 571 CA LYS A 40 6.842 6.888 -6.654 1.00 0.00 C ATOM 572 C LYS A 40 5.827 6.029 -5.995 1.00 0.00 C ATOM 573 O LYS A 40 4.995 6.504 -5.241 1.00 0.00 O ATOM 574 CB LYS A 40 7.802 7.358 -5.629 1.00 0.00 C ATOM 575 CG LYS A 40 8.892 8.199 -6.218 1.00 0.00 C ATOM 576 CD LYS A 40 9.639 9.139 -5.228 1.00 0.00 C ATOM 577 CE LYS A 40 9.915 8.568 -3.829 1.00 0.00 C ATOM 578 NZ LYS A 40 8.719 8.647 -2.960 1.00 0.00 N ATOM 0 H LYS A 40 6.140 8.834 -6.684 1.00 0.00 H new ATOM 0 HA LYS A 40 7.374 6.324 -7.420 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.270 7.934 -4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.242 6.498 -5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.624 7.538 -6.682 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.464 8.809 -7.014 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.591 9.422 -5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.055 10.053 -5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.234 7.529 -3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.737 9.116 -3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.014 8.820 -1.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.108 9.426 -3.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.193 7.751 -3.011 1.00 0.00 H new ATOM 592 N ASN A 41 5.935 4.790 -6.238 1.00 0.00 N ATOM 593 CA ASN A 41 4.995 3.824 -5.776 1.00 0.00 C ATOM 594 C ASN A 41 5.770 2.782 -4.991 1.00 0.00 C ATOM 595 O ASN A 41 6.998 2.864 -4.905 1.00 0.00 O ATOM 596 CB ASN A 41 4.387 3.161 -6.997 1.00 0.00 C ATOM 597 CG ASN A 41 3.191 2.224 -6.731 1.00 0.00 C ATOM 598 OD1 ASN A 41 3.035 1.207 -7.389 1.00 0.00 O ATOM 599 ND2 ASN A 41 2.323 2.581 -5.814 1.00 0.00 N ATOM 0 H ASN A 41 6.701 4.391 -6.781 1.00 0.00 H new ATOM 0 HA ASN A 41 4.218 4.274 -5.158 1.00 0.00 H new ATOM 0 HB2 ASN A 41 4.066 3.941 -7.688 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.166 2.589 -7.502 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.499 2.005 -5.640 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.472 3.434 -5.275 1.00 0.00 H new ATOM 606 N LEU A 42 5.078 1.794 -4.488 1.00 0.00 N ATOM 607 CA LEU A 42 5.659 0.717 -3.716 1.00 0.00 C ATOM 608 C LEU A 42 4.789 -0.501 -3.803 1.00 0.00 C ATOM 609 O LEU A 42 3.550 -0.400 -3.904 1.00 0.00 O ATOM 610 CB LEU A 42 5.739 1.047 -2.234 1.00 0.00 C ATOM 611 CG LEU A 42 6.652 2.144 -1.765 1.00 0.00 C ATOM 612 CD1 LEU A 42 6.401 2.363 -0.284 1.00 0.00 C ATOM 613 CD2 LEU A 42 8.110 1.774 -2.004 1.00 0.00 C ATOM 0 H LEU A 42 4.068 1.710 -4.605 1.00 0.00 H new ATOM 0 HA LEU A 42 6.656 0.557 -4.127 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.732 1.297 -1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.030 0.135 -1.712 1.00 0.00 H new ATOM 0 HG LEU A 42 6.449 3.058 -2.323 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.053 3.156 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.360 2.648 -0.130 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.609 1.442 0.260 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.752 2.583 -1.657 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.348 0.862 -1.457 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.274 1.612 -3.069 1.00 0.00 H new ATOM 625 N PHE A 43 5.418 -1.625 -3.748 1.00 0.00 N ATOM 626 CA PHE A 43 4.793 -2.850 -3.636 1.00 0.00 C ATOM 627 C PHE A 43 4.997 -3.280 -2.200 1.00 0.00 C ATOM 628 O PHE A 43 6.025 -2.921 -1.595 1.00 0.00 O ATOM 629 CB PHE A 43 5.452 -3.839 -4.580 1.00 0.00 C ATOM 630 CG PHE A 43 5.354 -3.471 -6.037 1.00 0.00 C ATOM 631 CD1 PHE A 43 4.205 -3.736 -6.760 1.00 0.00 C ATOM 632 CD2 PHE A 43 6.418 -2.854 -6.682 1.00 0.00 C ATOM 633 CE1 PHE A 43 4.116 -3.395 -8.097 1.00 0.00 C ATOM 634 CE2 PHE A 43 6.335 -2.513 -8.016 1.00 0.00 C ATOM 635 CZ PHE A 43 5.183 -2.784 -8.724 1.00 0.00 C ATOM 0 H PHE A 43 6.435 -1.692 -3.784 1.00 0.00 H new ATOM 0 HA PHE A 43 3.734 -2.800 -3.891 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.504 -3.932 -4.312 1.00 0.00 H new ATOM 0 HB3 PHE A 43 4.998 -4.819 -4.434 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.368 -4.215 -6.275 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.322 -2.638 -6.132 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.213 -3.606 -8.650 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.171 -2.035 -8.505 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.116 -2.518 -9.769 1.00 0.00 H new ATOM 645 N LEU A 44 4.037 -3.952 -1.626 1.00 0.00 N ATOM 646 CA LEU A 44 4.171 -4.436 -0.322 1.00 0.00 C ATOM 647 C LEU A 44 5.111 -5.656 -0.364 1.00 0.00 C ATOM 648 O LEU A 44 5.524 -6.105 -1.433 1.00 0.00 O ATOM 649 CB LEU A 44 2.821 -4.832 0.268 1.00 0.00 C ATOM 650 CG LEU A 44 2.699 -4.865 1.803 1.00 0.00 C ATOM 651 CD1 LEU A 44 2.999 -3.499 2.406 1.00 0.00 C ATOM 652 CD2 LEU A 44 1.305 -5.323 2.205 1.00 0.00 C ATOM 0 H LEU A 44 3.145 -4.169 -2.070 1.00 0.00 H new ATOM 0 HA LEU A 44 4.583 -3.653 0.315 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.071 -4.140 -0.114 1.00 0.00 H new ATOM 0 HB3 LEU A 44 2.565 -5.821 -0.111 1.00 0.00 H new ATOM 0 HG LEU A 44 3.433 -5.573 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.905 -3.552 3.491 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.014 -3.200 2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.293 -2.766 2.016 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.228 -5.343 3.292 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.565 -4.632 1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.122 -6.322 1.810 1.00 0.00 H new ATOM 664 N ARG A 45 5.423 -6.182 0.762 1.00 0.00 N ATOM 665 CA ARG A 45 6.335 -7.258 0.850 1.00 0.00 C ATOM 666 C ARG A 45 5.692 -8.581 1.270 1.00 0.00 C ATOM 667 O ARG A 45 4.608 -8.598 1.845 1.00 0.00 O ATOM 668 CB ARG A 45 7.460 -6.853 1.730 1.00 0.00 C ATOM 669 CG ARG A 45 8.402 -5.878 1.034 1.00 0.00 C ATOM 670 CD ARG A 45 9.604 -5.507 1.873 1.00 0.00 C ATOM 671 NE ARG A 45 10.520 -4.641 1.111 1.00 0.00 N ATOM 672 CZ ARG A 45 11.703 -4.170 1.539 1.00 0.00 C ATOM 673 NH1 ARG A 45 12.146 -4.464 2.771 1.00 0.00 N ATOM 674 NH2 ARG A 45 12.444 -3.403 0.729 1.00 0.00 N ATOM 0 H ARG A 45 5.047 -5.873 1.659 1.00 0.00 H new ATOM 0 HA ARG A 45 6.717 -7.468 -0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.065 -6.393 2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.016 -7.738 2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.743 -6.319 0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.852 -4.972 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.278 -4.994 2.778 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.127 -6.410 2.189 1.00 0.00 H new ATOM 0 HE ARG A 45 10.229 -4.374 0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.583 -5.049 3.389 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.045 -4.103 3.089 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.109 -3.179 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.343 -3.043 1.049 1.00 0.00 H new ATOM 688 N LYS A 46 6.420 -9.672 1.030 1.00 0.00 N ATOM 689 CA LYS A 46 5.906 -11.036 1.196 1.00 0.00 C ATOM 690 C LYS A 46 5.519 -11.422 2.635 1.00 0.00 C ATOM 691 O LYS A 46 6.204 -11.053 3.625 1.00 0.00 O ATOM 692 CB LYS A 46 6.852 -12.089 0.577 1.00 0.00 C ATOM 693 CG LYS A 46 6.241 -13.494 0.507 1.00 0.00 C ATOM 694 CD LYS A 46 7.145 -14.495 -0.186 1.00 0.00 C ATOM 695 CE LYS A 46 6.415 -15.821 -0.423 1.00 0.00 C ATOM 696 NZ LYS A 46 5.230 -15.647 -1.290 1.00 0.00 N ATOM 0 H LYS A 46 7.389 -9.636 0.713 1.00 0.00 H new ATOM 0 HA LYS A 46 4.968 -11.033 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.129 -11.771 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.771 -12.130 1.162 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.028 -13.843 1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.289 -13.445 -0.021 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.483 -14.087 -1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.034 -14.668 0.420 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.099 -16.536 -0.881 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.107 -16.243 0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 4.715 -16.548 -1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.606 -14.921 -0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.535 -15.349 -2.239 1.00 0.00 H new ATOM 710 N GLY A 47 4.398 -12.141 2.712 1.00 0.00 N ATOM 711 CA GLY A 47 3.852 -12.699 3.922 1.00 0.00 C ATOM 712 C GLY A 47 3.110 -11.686 4.724 1.00 0.00 C ATOM 713 O GLY A 47 3.137 -11.710 5.950 1.00 0.00 O ATOM 0 H GLY A 47 3.832 -12.352 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.183 -13.522 3.671 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.659 -13.116 4.524 1.00 0.00 H new ATOM 717 N LYS A 48 2.522 -10.734 4.043 1.00 0.00 N ATOM 718 CA LYS A 48 1.709 -9.729 4.697 1.00 0.00 C ATOM 719 C LYS A 48 0.242 -10.002 4.399 1.00 0.00 C ATOM 720 O LYS A 48 -0.045 -10.644 3.421 1.00 0.00 O ATOM 721 CB LYS A 48 2.166 -8.330 4.255 1.00 0.00 C ATOM 722 CG LYS A 48 3.367 -7.772 5.063 1.00 0.00 C ATOM 723 CD LYS A 48 4.526 -8.744 5.031 1.00 0.00 C ATOM 724 CE LYS A 48 5.661 -8.411 5.948 1.00 0.00 C ATOM 725 NZ LYS A 48 6.591 -9.572 6.016 1.00 0.00 N ATOM 0 H LYS A 48 2.590 -10.631 3.031 1.00 0.00 H new ATOM 0 HA LYS A 48 1.831 -9.772 5.779 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.436 -8.364 3.200 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.328 -7.640 4.347 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.678 -6.813 4.648 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.066 -7.590 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.154 -9.737 5.284 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.907 -8.797 4.011 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.188 -7.528 5.588 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.283 -8.173 6.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.571 -9.229 6.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.375 -10.141 6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.477 -10.158 5.165 1.00 0.00 H new ATOM 739 N PRO A 49 -0.691 -9.579 5.254 1.00 0.00 N ATOM 740 CA PRO A 49 -2.116 -9.876 5.065 1.00 0.00 C ATOM 741 C PRO A 49 -2.731 -9.200 3.835 1.00 0.00 C ATOM 742 O PRO A 49 -2.708 -7.979 3.700 1.00 0.00 O ATOM 743 CB PRO A 49 -2.782 -9.350 6.351 1.00 0.00 C ATOM 744 CG PRO A 49 -1.663 -9.116 7.307 1.00 0.00 C ATOM 745 CD PRO A 49 -0.467 -8.784 6.471 1.00 0.00 C ATOM 0 HA PRO A 49 -2.264 -10.942 4.891 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -3.334 -8.430 6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -3.494 -10.073 6.749 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -1.899 -8.301 7.991 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -1.479 -10.001 7.916 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.409 -7.718 6.253 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.463 -9.059 6.968 1.00 0.00 H new ATOM 753 N CYS A 50 -3.253 -10.009 2.951 1.00 0.00 N ATOM 754 CA CYS A 50 -3.971 -9.553 1.808 1.00 0.00 C ATOM 755 C CYS A 50 -5.433 -9.874 1.951 1.00 0.00 C ATOM 756 O CYS A 50 -5.882 -10.372 2.976 1.00 0.00 O ATOM 757 CB CYS A 50 -3.473 -10.189 0.501 1.00 0.00 C ATOM 758 SG CYS A 50 -2.039 -9.416 -0.254 1.00 0.00 S ATOM 0 H CYS A 50 -3.185 -11.025 3.014 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.807 -8.477 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.237 -11.235 0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.290 -10.176 -0.220 1.00 0.00 H new ATOM 763 N THR A 51 -6.146 -9.585 0.910 1.00 0.00 N ATOM 764 CA THR A 51 -7.527 -9.883 0.757 1.00 0.00 C ATOM 765 C THR A 51 -7.734 -11.383 0.672 1.00 0.00 C ATOM 766 O THR A 51 -8.469 -11.987 1.439 1.00 0.00 O ATOM 767 CB THR A 51 -7.927 -9.268 -0.583 1.00 0.00 C ATOM 768 OG1 THR A 51 -6.782 -9.398 -1.477 1.00 0.00 O ATOM 769 CG2 THR A 51 -8.229 -7.822 -0.429 1.00 0.00 C ATOM 0 H THR A 51 -5.753 -9.107 0.099 1.00 0.00 H new ATOM 0 HA THR A 51 -8.109 -9.500 1.595 1.00 0.00 H new ATOM 0 HB THR A 51 -8.812 -9.774 -0.969 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.308 -8.542 -1.529 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.512 -7.404 -1.395 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.051 -7.695 0.275 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.346 -7.304 -0.054 1.00 0.00 H new ATOM 777 N VAL A 52 -7.060 -11.935 -0.281 1.00 0.00 N ATOM 778 CA VAL A 52 -7.150 -13.344 -0.626 1.00 0.00 C ATOM 779 C VAL A 52 -6.232 -14.260 0.197 1.00 0.00 C ATOM 780 O VAL A 52 -6.455 -15.460 0.257 1.00 0.00 O ATOM 781 CB VAL A 52 -6.909 -13.533 -2.142 1.00 0.00 C ATOM 782 CG1 VAL A 52 -8.007 -12.802 -2.906 1.00 0.00 C ATOM 783 CG2 VAL A 52 -5.524 -13.000 -2.562 1.00 0.00 C ATOM 0 H VAL A 52 -6.407 -11.416 -0.868 1.00 0.00 H new ATOM 0 HA VAL A 52 -8.162 -13.655 -0.369 1.00 0.00 H new ATOM 0 HB VAL A 52 -6.934 -14.598 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -7.850 -12.927 -3.977 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -8.978 -13.214 -2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.980 -11.741 -2.656 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -5.387 -13.148 -3.633 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.458 -11.937 -2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.747 -13.538 -2.019 1.00 0.00 H new ATOM 793 N GLY A 53 -5.261 -13.685 0.867 1.00 0.00 N ATOM 794 CA GLY A 53 -4.328 -14.468 1.610 1.00 0.00 C ATOM 795 C GLY A 53 -3.152 -13.649 2.069 1.00 0.00 C ATOM 796 O GLY A 53 -3.304 -12.749 2.907 1.00 0.00 O ATOM 0 H GLY A 53 -5.105 -12.678 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.827 -14.904 2.475 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.976 -15.296 0.994 1.00 0.00 H new ATOM 800 N PHE A 54 -2.006 -13.904 1.514 1.00 0.00 N ATOM 801 CA PHE A 54 -0.808 -13.185 1.874 1.00 0.00 C ATOM 802 C PHE A 54 -0.344 -12.347 0.709 1.00 0.00 C ATOM 803 O PHE A 54 -0.881 -12.427 -0.370 1.00 0.00 O ATOM 804 CB PHE A 54 0.319 -14.119 2.380 1.00 0.00 C ATOM 805 CG PHE A 54 -0.024 -14.837 3.654 1.00 0.00 C ATOM 806 CD1 PHE A 54 0.135 -14.207 4.878 1.00 0.00 C ATOM 807 CD2 PHE A 54 -0.507 -16.135 3.629 1.00 0.00 C ATOM 808 CE1 PHE A 54 -0.181 -14.857 6.054 1.00 0.00 C ATOM 809 CE2 PHE A 54 -0.824 -16.792 4.804 1.00 0.00 C ATOM 810 CZ PHE A 54 -0.661 -16.152 6.017 1.00 0.00 C ATOM 0 H PHE A 54 -1.868 -14.616 0.797 1.00 0.00 H new ATOM 0 HA PHE A 54 -1.054 -12.529 2.709 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.545 -14.854 1.608 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.224 -13.532 2.536 1.00 0.00 H new ATOM 0 HD1 PHE A 54 0.511 -13.195 4.912 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.637 -16.639 2.683 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.053 -14.354 7.001 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -1.199 -17.804 4.773 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.908 -16.663 6.936 1.00 0.00 H new ATOM 820 N CYS A 55 0.576 -11.508 0.959 1.00 0.00 N ATOM 821 CA CYS A 55 1.124 -10.646 -0.038 1.00 0.00 C ATOM 822 C CYS A 55 2.469 -11.168 -0.422 1.00 0.00 C ATOM 823 O CYS A 55 3.189 -11.621 0.443 1.00 0.00 O ATOM 824 CB CYS A 55 1.285 -9.255 0.559 1.00 0.00 C ATOM 825 SG CYS A 55 1.817 -8.016 -0.624 1.00 0.00 S ATOM 0 H CYS A 55 0.990 -11.387 1.883 1.00 0.00 H new ATOM 0 HA CYS A 55 0.472 -10.604 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.335 -8.944 0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.008 -9.301 1.373 1.00 0.00 H new ATOM 830 N ASP A 56 2.810 -11.150 -1.686 1.00 0.00 N ATOM 831 CA ASP A 56 4.139 -11.560 -2.079 1.00 0.00 C ATOM 832 C ASP A 56 4.998 -10.314 -2.336 1.00 0.00 C ATOM 833 O ASP A 56 4.469 -9.218 -2.478 1.00 0.00 O ATOM 834 CB ASP A 56 4.114 -12.503 -3.309 1.00 0.00 C ATOM 835 CG ASP A 56 5.494 -13.000 -3.720 1.00 0.00 C ATOM 836 OD1 ASP A 56 5.941 -14.032 -3.193 1.00 0.00 O ATOM 837 OD2 ASP A 56 6.160 -12.327 -4.525 1.00 0.00 O ATOM 0 H ASP A 56 2.200 -10.862 -2.451 1.00 0.00 H new ATOM 0 HA ASP A 56 4.583 -12.135 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.479 -13.360 -3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 56 3.660 -11.979 -4.150 1.00 0.00 H new ATOM 842 N MET A 57 6.308 -10.504 -2.453 1.00 0.00 N ATOM 843 CA MET A 57 7.271 -9.485 -2.617 1.00 0.00 C ATOM 844 C MET A 57 7.131 -8.860 -4.016 1.00 0.00 C ATOM 845 O MET A 57 7.570 -7.741 -4.262 1.00 0.00 O ATOM 846 CB MET A 57 8.611 -10.173 -2.488 1.00 0.00 C ATOM 847 CG MET A 57 9.769 -9.264 -2.545 1.00 0.00 C ATOM 848 SD MET A 57 10.028 -8.314 -1.017 1.00 0.00 S ATOM 849 CE MET A 57 10.474 -9.625 0.127 1.00 0.00 C ATOM 0 H MET A 57 6.723 -11.436 -2.431 1.00 0.00 H new ATOM 0 HA MET A 57 7.154 -8.687 -1.884 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.637 -10.717 -1.544 1.00 0.00 H new ATOM 0 HB3 MET A 57 8.705 -10.912 -3.284 1.00 0.00 H new ATOM 0 HG2 MET A 57 10.666 -9.846 -2.757 1.00 0.00 H new ATOM 0 HG3 MET A 57 9.635 -8.571 -3.375 1.00 0.00 H new ATOM 0 HE1 MET A 57 11.028 -9.203 0.966 1.00 0.00 H new ATOM 0 HE2 MET A 57 9.570 -10.109 0.496 1.00 0.00 H new ATOM 0 HE3 MET A 57 11.095 -10.359 -0.386 1.00 0.00 H new ATOM 859 N ASN A 58 6.539 -9.631 -4.925 1.00 0.00 N ATOM 860 CA ASN A 58 6.243 -9.188 -6.289 1.00 0.00 C ATOM 861 C ASN A 58 5.180 -8.090 -6.280 1.00 0.00 C ATOM 862 O ASN A 58 5.093 -7.275 -7.203 1.00 0.00 O ATOM 863 CB ASN A 58 5.766 -10.395 -7.131 1.00 0.00 C ATOM 864 CG ASN A 58 5.356 -10.045 -8.561 1.00 0.00 C ATOM 865 OD1 ASN A 58 4.193 -9.773 -8.846 1.00 0.00 O ATOM 866 ND2 ASN A 58 6.301 -10.071 -9.468 1.00 0.00 N ATOM 0 H ASN A 58 6.248 -10.590 -4.736 1.00 0.00 H new ATOM 0 HA ASN A 58 7.149 -8.776 -6.733 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.564 -11.136 -7.166 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.920 -10.862 -6.627 1.00 0.00 H new ATOM 0 HD21 ASN A 58 6.080 -9.862 -10.441 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.258 -10.300 -9.201 1.00 0.00 H new ATOM 873 N GLY A 59 4.409 -8.045 -5.216 1.00 0.00 N ATOM 874 CA GLY A 59 3.365 -7.079 -5.123 1.00 0.00 C ATOM 875 C GLY A 59 2.035 -7.659 -5.521 1.00 0.00 C ATOM 876 O GLY A 59 1.151 -6.936 -6.002 1.00 0.00 O ATOM 0 H GLY A 59 4.493 -8.668 -4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.307 -6.702 -4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.598 -6.228 -5.764 1.00 0.00 H new ATOM 880 N LYS A 60 1.878 -8.944 -5.293 1.00 0.00 N ATOM 881 CA LYS A 60 0.652 -9.676 -5.592 1.00 0.00 C ATOM 882 C LYS A 60 0.299 -10.524 -4.486 1.00 0.00 C ATOM 883 O LYS A 60 1.142 -11.011 -3.771 1.00 0.00 O ATOM 884 CB LYS A 60 0.776 -10.502 -6.838 1.00 0.00 C ATOM 885 CG LYS A 60 0.861 -9.659 -8.069 1.00 0.00 C ATOM 886 CD LYS A 60 0.887 -10.481 -9.352 1.00 0.00 C ATOM 887 CE LYS A 60 -0.487 -11.038 -9.691 1.00 0.00 C ATOM 888 NZ LYS A 60 -1.455 -9.953 -9.994 1.00 0.00 N ATOM 0 H LYS A 60 2.609 -9.527 -4.887 1.00 0.00 H new ATOM 0 HA LYS A 60 -0.132 -8.937 -5.758 1.00 0.00 H new ATOM 0 HB2 LYS A 60 1.664 -11.130 -6.768 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -0.082 -11.170 -6.916 1.00 0.00 H new ATOM 0 HG2 LYS A 60 0.010 -8.979 -8.097 1.00 0.00 H new ATOM 0 HG3 LYS A 60 1.759 -9.043 -8.020 1.00 0.00 H new ATOM 0 HD2 LYS A 60 1.241 -9.860 -10.175 1.00 0.00 H new ATOM 0 HD3 LYS A 60 1.596 -11.302 -9.244 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -0.408 -11.707 -10.548 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.856 -11.633 -8.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.285 -10.353 -10.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -1.755 -9.498 -9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.004 -9.247 -10.610 1.00 0.00 H new ATOM 902 N CYS A 61 -0.936 -10.698 -4.365 1.00 0.00 N ATOM 903 CA CYS A 61 -1.492 -11.399 -3.290 1.00 0.00 C ATOM 904 C CYS A 61 -1.619 -12.873 -3.625 1.00 0.00 C ATOM 905 O CYS A 61 -2.053 -13.232 -4.732 1.00 0.00 O ATOM 906 CB CYS A 61 -2.803 -10.740 -2.967 1.00 0.00 C ATOM 907 SG CYS A 61 -2.644 -9.088 -2.181 1.00 0.00 S ATOM 0 H CYS A 61 -1.623 -10.347 -5.032 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.855 -11.363 -2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.381 -10.638 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -3.371 -11.392 -2.303 1.00 0.00 H new ATOM 912 N GLU A 62 -1.175 -13.681 -2.700 1.00 0.00 N ATOM 913 CA GLU A 62 -1.151 -15.090 -2.790 1.00 0.00 C ATOM 914 C GLU A 62 -2.255 -15.654 -1.874 1.00 0.00 C ATOM 915 O GLU A 62 -3.255 -16.149 -2.403 1.00 0.00 O ATOM 916 CB GLU A 62 0.289 -15.608 -2.440 1.00 0.00 C ATOM 917 CG GLU A 62 0.787 -15.304 -1.009 1.00 0.00 C ATOM 918 CD GLU A 62 2.274 -15.565 -0.788 1.00 0.00 C ATOM 919 OE1 GLU A 62 2.761 -16.704 -0.998 1.00 0.00 O ATOM 920 OE2 GLU A 62 3.008 -14.624 -0.373 1.00 0.00 O ATOM 921 OXT GLU A 62 -2.162 -15.475 -0.628 1.00 0.00 O ATOM 0 H GLU A 62 -0.801 -13.337 -1.815 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.362 -15.437 -3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 62 0.312 -16.687 -2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 62 0.993 -15.172 -3.149 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.576 -14.260 -0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.216 -15.908 -0.303 1.00 0.00 H new