USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 445 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 172:sc= 0.0376 (180deg=0.0282) USER MOD Single : A 2 GLN : amide:sc= -0.0382 X(o=-0.038,f=-0.038) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.02) USER MOD Single : A 9 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.016) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 178:sc= 0.0735 (180deg=0.0727) USER MOD Single : A 17 ASN : amide:sc= -0.0017 X(o=-0.0017,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.507 X(o=-0.51,f=-0.14) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0521) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -163:sc= -0.28 (180deg=-0.798) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.0891 X(o=-0.089,f=-0.59) USER MOD Single : A 55 ASN : amide:sc=-0.00142 X(o=-0.0014,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.198 -15.497 -3.459 1.00 0.00 N ATOM 2 CA MET A 1 -17.532 -14.798 -2.205 1.00 0.00 C ATOM 3 C MET A 1 -18.618 -15.560 -1.462 1.00 0.00 C ATOM 4 O MET A 1 -19.790 -15.184 -1.482 1.00 0.00 O ATOM 5 CB MET A 1 -17.928 -13.354 -2.492 1.00 0.00 C ATOM 6 CG MET A 1 -16.816 -12.397 -2.189 1.00 0.00 C ATOM 7 SD MET A 1 -15.599 -12.427 -3.550 1.00 0.00 S ATOM 8 CE MET A 1 -15.727 -10.722 -4.120 1.00 0.00 C ATOM 0 H1 MET A 1 -16.557 -14.906 -4.026 1.00 0.00 H new ATOM 0 H2 MET A 1 -16.732 -16.401 -3.239 1.00 0.00 H new ATOM 0 H3 MET A 1 -18.069 -15.678 -3.998 1.00 0.00 H new ATOM 0 HA MET A 1 -16.655 -14.765 -1.559 1.00 0.00 H new ATOM 0 HB2 MET A 1 -18.214 -13.258 -3.539 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.803 -13.093 -1.897 1.00 0.00 H new ATOM 0 HG2 MET A 1 -17.213 -11.390 -2.064 1.00 0.00 H new ATOM 0 HG3 MET A 1 -16.334 -12.669 -1.250 1.00 0.00 H new ATOM 0 HE1 MET A 1 -15.045 -10.566 -4.956 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.749 -10.522 -4.443 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.465 -10.046 -3.306 1.00 0.00 H new ATOM 20 N GLN A 2 -18.195 -16.567 -0.702 1.00 0.00 N ATOM 21 CA GLN A 2 -19.095 -17.269 0.203 1.00 0.00 C ATOM 22 C GLN A 2 -18.302 -18.143 1.169 1.00 0.00 C ATOM 23 O GLN A 2 -18.811 -19.141 1.681 1.00 0.00 O ATOM 24 CB GLN A 2 -20.156 -18.087 -0.536 1.00 0.00 C ATOM 25 CG GLN A 2 -21.578 -17.639 -0.256 1.00 0.00 C ATOM 26 CD GLN A 2 -21.980 -17.816 1.188 1.00 0.00 C ATOM 27 OE1 GLN A 2 -22.147 -16.860 1.939 1.00 0.00 O ATOM 28 NE2 GLN A 2 -22.183 -19.076 1.568 1.00 0.00 N ATOM 0 H GLN A 2 -17.236 -16.913 -0.696 1.00 0.00 H new ATOM 0 HA GLN A 2 -19.633 -16.511 0.773 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -19.969 -18.023 -1.608 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -20.053 -19.135 -0.256 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -21.683 -16.589 -0.530 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -22.262 -18.204 -0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -22.031 -19.839 0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -22.491 -19.279 2.519 1.00 0.00 H new ATOM 37 N ARG A 3 -17.143 -17.634 1.577 1.00 0.00 N ATOM 38 CA ARG A 3 -16.383 -18.241 2.661 1.00 0.00 C ATOM 39 C ARG A 3 -16.261 -17.272 3.832 1.00 0.00 C ATOM 40 O ARG A 3 -16.662 -17.581 4.954 1.00 0.00 O ATOM 41 CB ARG A 3 -14.986 -18.677 2.200 1.00 0.00 C ATOM 42 CG ARG A 3 -14.300 -19.681 3.115 1.00 0.00 C ATOM 43 CD ARG A 3 -14.486 -21.081 2.634 1.00 0.00 C ATOM 44 NE ARG A 3 -15.433 -21.821 3.454 1.00 0.00 N ATOM 45 CZ ARG A 3 -15.371 -23.143 3.631 1.00 0.00 C ATOM 46 NH1 ARG A 3 -14.553 -23.903 2.910 1.00 0.00 N ATOM 47 NH2 ARG A 3 -16.186 -23.720 4.514 1.00 0.00 N ATOM 0 H ARG A 3 -16.711 -16.803 1.172 1.00 0.00 H new ATOM 0 HA ARG A 3 -16.926 -19.130 2.981 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.066 -19.110 1.203 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.354 -17.793 2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.235 -19.454 3.172 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.700 -19.587 4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.836 -21.066 1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.525 -21.596 2.637 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.181 -21.304 3.916 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.954 -23.478 2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.524 -24.911 3.065 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.847 -23.153 5.045 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.149 -24.729 4.659 1.00 0.00 H new ATOM 61 N GLY A 4 -15.514 -16.194 3.603 1.00 0.00 N ATOM 62 CA GLY A 4 -15.125 -15.294 4.681 1.00 0.00 C ATOM 63 C GLY A 4 -14.906 -13.884 4.144 1.00 0.00 C ATOM 64 O GLY A 4 -15.861 -13.163 3.851 1.00 0.00 O ATOM 0 H GLY A 4 -15.168 -15.925 2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.898 -15.281 5.449 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.212 -15.656 5.154 1.00 0.00 H new ATOM 68 N ASN A 5 -13.656 -13.435 4.217 1.00 0.00 N ATOM 69 CA ASN A 5 -13.332 -12.039 3.950 1.00 0.00 C ATOM 70 C ASN A 5 -13.945 -11.138 5.016 1.00 0.00 C ATOM 71 O ASN A 5 -14.949 -11.488 5.638 1.00 0.00 O ATOM 72 CB ASN A 5 -13.685 -11.644 2.518 1.00 0.00 C ATOM 73 CG ASN A 5 -13.150 -12.612 1.479 1.00 0.00 C ATOM 74 OD1 ASN A 5 -13.914 -13.373 0.869 1.00 0.00 O ATOM 75 ND2 ASN A 5 -11.834 -12.587 1.271 1.00 0.00 N ATOM 0 H ASN A 5 -12.854 -14.017 4.458 1.00 0.00 H new ATOM 0 HA ASN A 5 -12.253 -11.903 4.020 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -14.769 -11.582 2.422 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -13.289 -10.649 2.315 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -11.414 -13.213 0.584 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -11.246 -11.942 1.799 1.00 0.00 H new ATOM 82 N PHE A 6 -13.209 -10.086 5.364 1.00 0.00 N ATOM 83 CA PHE A 6 -13.553 -9.264 6.517 1.00 0.00 C ATOM 84 C PHE A 6 -14.376 -8.056 6.081 1.00 0.00 C ATOM 85 O PHE A 6 -15.605 -8.067 6.158 1.00 0.00 O ATOM 86 CB PHE A 6 -12.319 -8.770 7.316 1.00 0.00 C ATOM 87 CG PHE A 6 -11.506 -9.904 7.871 1.00 0.00 C ATOM 88 CD1 PHE A 6 -11.958 -10.747 8.885 1.00 0.00 C ATOM 89 CD2 PHE A 6 -10.249 -10.128 7.302 1.00 0.00 C ATOM 90 CE1 PHE A 6 -11.140 -11.770 9.377 1.00 0.00 C ATOM 91 CE2 PHE A 6 -9.422 -11.135 7.774 1.00 0.00 C ATOM 92 CZ PHE A 6 -9.854 -11.935 8.835 1.00 0.00 C ATOM 0 H PHE A 6 -12.373 -9.784 4.864 1.00 0.00 H new ATOM 0 HA PHE A 6 -14.133 -9.908 7.179 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.691 -8.159 6.668 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -12.651 -8.130 8.134 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.948 -10.609 9.294 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.917 -9.507 6.483 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.492 -12.423 10.162 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.453 -11.300 7.326 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.194 -12.687 9.242 1.00 0.00 H new ATOM 102 N ARG A 7 -13.701 -7.114 5.428 1.00 0.00 N ATOM 103 CA ARG A 7 -14.383 -6.015 4.756 1.00 0.00 C ATOM 104 C ARG A 7 -13.581 -5.555 3.543 1.00 0.00 C ATOM 105 O ARG A 7 -12.400 -5.876 3.408 1.00 0.00 O ATOM 106 CB ARG A 7 -14.619 -4.831 5.703 1.00 0.00 C ATOM 107 CG ARG A 7 -15.629 -5.096 6.810 1.00 0.00 C ATOM 108 CD ARG A 7 -17.030 -5.046 6.300 1.00 0.00 C ATOM 109 NE ARG A 7 -17.721 -3.833 6.715 1.00 0.00 N ATOM 110 CZ ARG A 7 -18.314 -3.700 7.903 1.00 0.00 C ATOM 111 NH1 ARG A 7 -18.145 -4.597 8.869 1.00 0.00 N ATOM 112 NH2 ARG A 7 -19.050 -2.614 8.145 1.00 0.00 N ATOM 0 H ARG A 7 -12.684 -7.091 5.351 1.00 0.00 H new ATOM 0 HA ARG A 7 -15.355 -6.384 4.429 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -13.668 -4.550 6.156 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -14.958 -3.976 5.117 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -15.437 -6.074 7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -15.503 -4.358 7.602 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -17.021 -5.103 5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -17.578 -5.916 6.661 1.00 0.00 H new ATOM 0 HE ARG A 7 -17.753 -3.047 6.066 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -17.550 -5.411 8.711 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -18.610 -4.472 9.768 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -19.154 -1.898 7.426 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -19.509 -2.500 9.049 1.00 0.00 H new ATOM 126 N ASN A 8 -14.171 -4.633 2.787 1.00 0.00 N ATOM 127 CA ASN A 8 -13.446 -3.934 1.734 1.00 0.00 C ATOM 128 C ASN A 8 -12.917 -2.600 2.250 1.00 0.00 C ATOM 129 O ASN A 8 -11.768 -2.236 1.999 1.00 0.00 O ATOM 130 CB ASN A 8 -14.275 -3.827 0.456 1.00 0.00 C ATOM 131 CG ASN A 8 -13.493 -4.172 -0.797 1.00 0.00 C ATOM 132 OD1 ASN A 8 -14.006 -4.853 -1.697 1.00 0.00 O ATOM 133 ND2 ASN A 8 -12.242 -3.718 -0.856 1.00 0.00 N ATOM 0 H ASN A 8 -15.147 -4.354 2.885 1.00 0.00 H new ATOM 0 HA ASN A 8 -12.572 -4.520 1.451 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -15.136 -4.491 0.533 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -14.662 -2.812 0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.661 -3.927 -1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.865 -3.161 -0.089 1.00 0.00 H new ATOM 140 N GLN A 9 -13.830 -1.794 2.784 1.00 0.00 N ATOM 141 CA GLN A 9 -13.522 -0.410 3.120 1.00 0.00 C ATOM 142 C GLN A 9 -14.551 0.141 4.102 1.00 0.00 C ATOM 143 O GLN A 9 -15.556 0.728 3.700 1.00 0.00 O ATOM 144 CB GLN A 9 -13.407 0.486 1.884 1.00 0.00 C ATOM 145 CG GLN A 9 -14.437 0.183 0.813 1.00 0.00 C ATOM 146 CD GLN A 9 -13.949 0.494 -0.581 1.00 0.00 C ATOM 147 OE1 GLN A 9 -14.514 1.312 -1.301 1.00 0.00 O ATOM 148 NE2 GLN A 9 -12.824 -0.123 -0.937 1.00 0.00 N ATOM 0 H GLN A 9 -14.788 -2.076 2.993 1.00 0.00 H new ATOM 0 HA GLN A 9 -12.542 -0.406 3.597 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.510 1.527 2.190 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -12.410 0.376 1.458 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -14.712 -0.870 0.869 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -15.340 0.759 1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.390 -0.796 -0.305 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -12.397 0.077 -1.841 1.00 0.00 H new ATOM 157 N ARG A 10 -14.174 0.145 5.378 1.00 0.00 N ATOM 158 CA ARG A 10 -14.931 0.869 6.393 1.00 0.00 C ATOM 159 C ARG A 10 -14.897 2.366 6.111 1.00 0.00 C ATOM 160 O ARG A 10 -14.615 2.795 4.992 1.00 0.00 O ATOM 161 CB ARG A 10 -14.395 0.590 7.803 1.00 0.00 C ATOM 162 CG ARG A 10 -12.994 1.123 8.069 1.00 0.00 C ATOM 163 CD ARG A 10 -12.111 0.082 8.666 1.00 0.00 C ATOM 164 NE ARG A 10 -11.097 -0.381 7.728 1.00 0.00 N ATOM 165 CZ ARG A 10 -10.288 -1.413 7.976 1.00 0.00 C ATOM 166 NH1 ARG A 10 -10.487 -2.218 9.015 1.00 0.00 N ATOM 167 NH2 ARG A 10 -9.290 -1.675 7.131 1.00 0.00 N ATOM 0 H ARG A 10 -13.352 -0.343 5.732 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.962 0.517 6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.079 1.027 8.530 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -14.397 -0.487 7.971 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -12.557 1.479 7.136 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -13.052 1.979 8.741 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -11.625 0.486 9.554 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -12.717 -0.764 8.991 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.001 0.108 6.838 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.273 -2.054 9.644 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.854 -3.000 9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.152 -1.090 6.307 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.664 -2.461 7.309 1.00 0.00 H new ATOM 181 N LYS A 11 -15.355 3.144 7.089 1.00 0.00 N ATOM 182 CA LYS A 11 -15.610 4.564 6.875 1.00 0.00 C ATOM 183 C LYS A 11 -14.320 5.284 6.496 1.00 0.00 C ATOM 184 O LYS A 11 -13.222 4.802 6.780 1.00 0.00 O ATOM 185 CB LYS A 11 -16.205 5.227 8.118 1.00 0.00 C ATOM 186 CG LYS A 11 -16.886 6.567 7.840 1.00 0.00 C ATOM 187 CD LYS A 11 -18.399 6.468 7.791 1.00 0.00 C ATOM 188 CE LYS A 11 -19.046 7.376 6.825 1.00 0.00 C ATOM 189 NZ LYS A 11 -18.999 8.776 7.267 1.00 0.00 N ATOM 0 H LYS A 11 -15.556 2.816 8.034 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.332 4.642 6.062 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.930 4.549 8.568 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.413 5.378 8.851 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.600 7.280 8.613 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.523 6.962 6.891 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.674 5.442 7.545 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.795 6.675 8.785 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.554 7.285 5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.084 7.075 6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.465 9.379 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.491 8.869 8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.008 9.072 7.377 1.00 0.00 H new ATOM 203 N ILE A 12 -14.463 6.305 5.655 1.00 0.00 N ATOM 204 CA ILE A 12 -13.317 6.914 4.993 1.00 0.00 C ATOM 205 C ILE A 12 -12.489 7.714 5.991 1.00 0.00 C ATOM 206 O ILE A 12 -13.028 8.413 6.849 1.00 0.00 O ATOM 207 CB ILE A 12 -13.799 7.805 3.785 1.00 0.00 C ATOM 208 CG1 ILE A 12 -14.682 6.946 2.842 1.00 0.00 C ATOM 209 CG2 ILE A 12 -12.629 8.477 3.035 1.00 0.00 C ATOM 210 CD1 ILE A 12 -15.116 7.663 1.541 1.00 0.00 C ATOM 0 H ILE A 12 -15.361 6.726 5.417 1.00 0.00 H new ATOM 0 HA ILE A 12 -12.676 6.129 4.592 1.00 0.00 H new ATOM 0 HB ILE A 12 -14.395 8.628 4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -14.136 6.040 2.578 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -15.574 6.633 3.385 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -13.020 9.078 2.214 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -12.077 9.118 3.722 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -11.963 7.711 2.639 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -15.729 6.990 0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -15.693 8.553 1.791 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -14.232 7.951 0.972 1.00 0.00 H new ATOM 222 N ILE A 13 -11.180 7.473 5.970 1.00 0.00 N ATOM 223 CA ILE A 13 -10.294 8.004 6.998 1.00 0.00 C ATOM 224 C ILE A 13 -8.836 7.763 6.618 1.00 0.00 C ATOM 225 O ILE A 13 -8.417 6.623 6.411 1.00 0.00 O ATOM 226 CB ILE A 13 -10.646 7.373 8.398 1.00 0.00 C ATOM 227 CG1 ILE A 13 -9.724 7.992 9.481 1.00 0.00 C ATOM 228 CG2 ILE A 13 -10.581 5.830 8.390 1.00 0.00 C ATOM 229 CD1 ILE A 13 -10.474 8.760 10.596 1.00 0.00 C ATOM 0 H ILE A 13 -10.713 6.916 5.255 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.439 9.082 7.075 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.683 7.614 8.634 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.135 7.196 9.938 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.022 8.671 8.998 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -10.833 5.450 9.380 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -11.291 5.440 7.660 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.574 5.510 8.124 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -9.754 9.160 11.310 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.041 9.580 10.155 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.156 8.082 11.109 1.00 0.00 H new ATOM 241 N LYS A 14 -8.137 8.855 6.321 1.00 0.00 N ATOM 242 CA LYS A 14 -6.817 8.771 5.708 1.00 0.00 C ATOM 243 C LYS A 14 -5.754 8.511 6.769 1.00 0.00 C ATOM 244 O LYS A 14 -5.344 9.417 7.494 1.00 0.00 O ATOM 245 CB LYS A 14 -6.462 10.052 4.951 1.00 0.00 C ATOM 246 CG LYS A 14 -6.525 11.317 5.809 1.00 0.00 C ATOM 247 CD LYS A 14 -5.187 12.021 5.932 1.00 0.00 C ATOM 248 CE LYS A 14 -5.240 13.484 5.754 1.00 0.00 C ATOM 249 NZ LYS A 14 -3.916 14.105 5.889 1.00 0.00 N ATOM 0 H LYS A 14 -8.463 9.806 6.495 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.844 7.944 4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.457 9.953 4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.142 10.163 4.106 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.252 12.005 5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.884 11.056 6.804 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.767 11.803 6.914 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.503 11.604 5.193 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.650 13.715 4.771 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.919 13.914 6.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.994 15.129 5.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.550 13.937 6.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.265 13.690 5.192 1.00 0.00 H new ATOM 263 N CYS A 15 -5.206 7.302 6.738 1.00 0.00 N ATOM 264 CA CYS A 15 -4.011 6.989 7.524 1.00 0.00 C ATOM 265 C CYS A 15 -2.840 7.844 7.053 1.00 0.00 C ATOM 266 O CYS A 15 -2.278 7.608 5.980 1.00 0.00 O ATOM 267 CB CYS A 15 -3.703 5.496 7.429 1.00 0.00 C ATOM 268 SG CYS A 15 -2.451 4.894 8.580 1.00 0.00 S ATOM 0 H CYS A 15 -5.564 6.525 6.183 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.189 7.224 8.574 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.625 4.940 7.597 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.377 5.273 6.413 1.00 0.00 H new ATOM 273 N PHE A 16 -2.249 8.561 8.014 1.00 0.00 N ATOM 274 CA PHE A 16 -1.126 9.437 7.714 1.00 0.00 C ATOM 275 C PHE A 16 0.103 8.633 7.305 1.00 0.00 C ATOM 276 O PHE A 16 1.109 9.209 6.873 1.00 0.00 O ATOM 277 CB PHE A 16 -0.752 10.383 8.885 1.00 0.00 C ATOM 278 CG PHE A 16 -0.967 11.829 8.540 1.00 0.00 C ATOM 279 CD1 PHE A 16 -0.383 12.449 7.436 1.00 0.00 C ATOM 280 CD2 PHE A 16 -1.785 12.575 9.392 1.00 0.00 C ATOM 281 CE1 PHE A 16 -0.569 13.816 7.207 1.00 0.00 C ATOM 282 CE2 PHE A 16 -1.984 13.930 9.184 1.00 0.00 C ATOM 283 CZ PHE A 16 -1.349 14.559 8.111 1.00 0.00 C ATOM 0 H PHE A 16 -2.530 8.549 8.994 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.457 10.060 6.883 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.349 10.128 9.760 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.292 10.228 9.155 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.218 11.869 6.752 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.270 12.088 10.225 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.120 14.294 6.349 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.624 14.495 9.845 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.458 15.625 7.974 1.00 0.00 H new ATOM 293 N ASN A 17 0.121 7.361 7.686 1.00 0.00 N ATOM 294 CA ASN A 17 1.380 6.616 7.808 1.00 0.00 C ATOM 295 C ASN A 17 1.643 5.830 6.533 1.00 0.00 C ATOM 296 O ASN A 17 2.751 5.825 5.999 1.00 0.00 O ATOM 297 CB ASN A 17 1.367 5.766 9.080 1.00 0.00 C ATOM 298 CG ASN A 17 2.708 5.144 9.403 1.00 0.00 C ATOM 299 OD1 ASN A 17 3.558 5.770 10.057 1.00 0.00 O ATOM 300 ND2 ASN A 17 2.969 3.971 8.821 1.00 0.00 N ATOM 0 H ASN A 17 -0.714 6.822 7.916 1.00 0.00 H new ATOM 0 HA ASN A 17 2.221 7.301 7.917 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.051 6.386 9.919 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.625 4.975 8.972 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.897 3.555 8.905 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.241 3.491 8.293 1.00 0.00 H new ATOM 307 N CYS A 18 0.656 5.013 6.156 1.00 0.00 N ATOM 308 CA CYS A 18 0.747 4.249 4.920 1.00 0.00 C ATOM 309 C CYS A 18 0.170 5.041 3.754 1.00 0.00 C ATOM 310 O CYS A 18 0.435 4.747 2.589 1.00 0.00 O ATOM 311 CB CYS A 18 0.100 2.876 5.058 1.00 0.00 C ATOM 312 SG CYS A 18 -1.629 2.893 5.582 1.00 0.00 S ATOM 0 H CYS A 18 -0.204 4.868 6.685 1.00 0.00 H new ATOM 0 HA CYS A 18 1.802 4.074 4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.168 2.361 4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.675 2.291 5.775 1.00 0.00 H new ATOM 317 N GLY A 19 -0.767 5.928 4.078 1.00 0.00 N ATOM 318 CA GLY A 19 -1.427 6.741 3.067 1.00 0.00 C ATOM 319 C GLY A 19 -2.848 6.244 2.826 1.00 0.00 C ATOM 320 O GLY A 19 -3.705 6.984 2.344 1.00 0.00 O ATOM 0 H GLY A 19 -1.084 6.100 5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.449 7.783 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.860 6.706 2.137 1.00 0.00 H new ATOM 324 N LYS A 20 -3.026 4.935 2.981 1.00 0.00 N ATOM 325 CA LYS A 20 -4.280 4.289 2.617 1.00 0.00 C ATOM 326 C LYS A 20 -5.412 4.789 3.507 1.00 0.00 C ATOM 327 O LYS A 20 -5.230 5.024 4.700 1.00 0.00 O ATOM 328 CB LYS A 20 -4.189 2.766 2.728 1.00 0.00 C ATOM 329 CG LYS A 20 -3.859 2.068 1.407 1.00 0.00 C ATOM 330 CD LYS A 20 -2.910 0.897 1.574 1.00 0.00 C ATOM 331 CE LYS A 20 -2.077 0.603 0.393 1.00 0.00 C ATOM 332 NZ LYS A 20 -2.020 -0.836 0.102 1.00 0.00 N ATOM 0 H LYS A 20 -2.318 4.303 3.356 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.484 4.546 1.578 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.427 2.510 3.464 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.137 2.381 3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.783 1.717 0.948 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.417 2.791 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.255 1.096 2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.491 0.009 1.821 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.476 1.132 -0.472 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.068 0.979 0.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.424 -0.998 -0.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.615 -1.339 0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.980 -1.191 -0.082 1.00 0.00 H new ATOM 346 N GLU A 21 -6.609 4.846 2.929 1.00 0.00 N ATOM 347 CA GLU A 21 -7.812 5.126 3.703 1.00 0.00 C ATOM 348 C GLU A 21 -8.268 3.875 4.447 1.00 0.00 C ATOM 349 O GLU A 21 -8.053 2.753 3.987 1.00 0.00 O ATOM 350 CB GLU A 21 -8.886 5.613 2.721 1.00 0.00 C ATOM 351 CG GLU A 21 -9.648 4.766 1.875 1.00 0.00 C ATOM 352 CD GLU A 21 -8.905 4.008 0.816 1.00 0.00 C ATOM 353 OE1 GLU A 21 -8.319 2.958 1.010 1.00 0.00 O ATOM 354 OE2 GLU A 21 -8.889 4.617 -0.276 1.00 0.00 O ATOM 0 H GLU A 21 -6.770 4.703 1.932 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.621 5.891 4.455 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.608 6.172 3.317 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -8.392 6.329 2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.172 4.045 2.502 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.409 5.374 1.385 1.00 0.00 H new ATOM 361 N GLY A 22 -9.075 4.091 5.482 1.00 0.00 N ATOM 362 CA GLY A 22 -9.773 2.996 6.144 1.00 0.00 C ATOM 363 C GLY A 22 -9.442 2.975 7.631 1.00 0.00 C ATOM 364 O GLY A 22 -10.306 2.728 8.472 1.00 0.00 O ATOM 0 H GLY A 22 -9.261 5.012 5.879 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.849 3.106 6.006 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.489 2.047 5.689 1.00 0.00 H new ATOM 368 N HIS A 23 -8.140 2.989 7.918 1.00 0.00 N ATOM 369 CA HIS A 23 -7.672 2.963 9.298 1.00 0.00 C ATOM 370 C HIS A 23 -6.870 4.219 9.611 1.00 0.00 C ATOM 371 O HIS A 23 -6.659 5.075 8.755 1.00 0.00 O ATOM 372 CB HIS A 23 -6.822 1.713 9.640 1.00 0.00 C ATOM 373 CG HIS A 23 -5.555 1.637 8.841 1.00 0.00 C ATOM 374 ND1 HIS A 23 -5.468 1.112 7.577 1.00 0.00 N ATOM 375 CD2 HIS A 23 -4.337 2.176 9.106 1.00 0.00 C ATOM 376 CE1 HIS A 23 -4.260 1.349 7.089 1.00 0.00 C ATOM 377 NE2 HIS A 23 -3.561 2.008 7.987 1.00 0.00 N ATOM 0 H HIS A 23 -7.399 3.018 7.218 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.568 2.920 9.917 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.577 1.725 10.702 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.414 0.816 9.460 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -6.215 0.617 7.090 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.035 2.650 10.028 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.907 1.050 6.113 1.00 0.00 H new ATOM 385 N ILE A 24 -6.327 4.258 10.827 1.00 0.00 N ATOM 386 CA ILE A 24 -5.568 5.416 11.279 1.00 0.00 C ATOM 387 C ILE A 24 -4.188 4.993 11.764 1.00 0.00 C ATOM 388 O ILE A 24 -3.906 3.810 11.947 1.00 0.00 O ATOM 389 CB ILE A 24 -6.369 6.190 12.394 1.00 0.00 C ATOM 390 CG1 ILE A 24 -6.587 5.249 13.607 1.00 0.00 C ATOM 391 CG2 ILE A 24 -7.693 6.786 11.872 1.00 0.00 C ATOM 392 CD1 ILE A 24 -7.184 5.941 14.856 1.00 0.00 C ATOM 0 H ILE A 24 -6.399 3.505 11.511 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.424 6.098 10.441 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.777 7.049 12.712 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.248 4.436 13.306 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.632 4.799 13.878 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -8.202 7.307 12.683 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -7.483 7.488 11.065 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -8.331 5.985 11.499 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -7.303 5.210 15.655 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.514 6.735 15.187 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.156 6.367 14.606 1.00 0.00 H new ATOM 404 N ALA A 25 -3.313 5.978 11.934 1.00 0.00 N ATOM 405 CA ALA A 25 -1.875 5.691 12.052 1.00 0.00 C ATOM 406 C ALA A 25 -1.546 5.218 13.456 1.00 0.00 C ATOM 407 O ALA A 25 -0.696 4.342 13.647 1.00 0.00 O ATOM 408 CB ALA A 25 -1.113 6.974 11.700 1.00 0.00 C ATOM 0 H ALA A 25 -3.560 6.966 11.993 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.583 4.893 11.370 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.041 6.794 11.778 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.357 7.274 10.681 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.399 7.768 12.390 1.00 0.00 H new ATOM 414 N LYS A 26 -2.396 5.605 14.406 1.00 0.00 N ATOM 415 CA LYS A 26 -2.321 5.084 15.762 1.00 0.00 C ATOM 416 C LYS A 26 -2.511 3.573 15.770 1.00 0.00 C ATOM 417 O LYS A 26 -2.216 2.900 16.758 1.00 0.00 O ATOM 418 CB LYS A 26 -3.370 5.723 16.676 1.00 0.00 C ATOM 419 CG LYS A 26 -2.861 6.943 17.444 1.00 0.00 C ATOM 420 CD LYS A 26 -1.777 6.605 18.449 1.00 0.00 C ATOM 421 CE LYS A 26 -0.579 7.462 18.377 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.102 7.857 19.709 1.00 0.00 N ATOM 0 H LYS A 26 -3.146 6.280 14.257 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.330 5.333 16.142 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.231 6.017 16.075 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.719 4.977 17.389 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.475 7.676 16.735 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.696 7.412 17.964 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.197 6.675 19.453 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.474 5.568 18.301 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.215 6.932 17.851 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.807 8.355 17.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.741 8.458 19.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.849 8.386 20.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.140 7.007 20.257 1.00 0.00 H new ATOM 436 N ASN A 27 -3.153 3.073 14.718 1.00 0.00 N ATOM 437 CA ASN A 27 -3.538 1.670 14.658 1.00 0.00 C ATOM 438 C ASN A 27 -2.891 0.985 13.463 1.00 0.00 C ATOM 439 O ASN A 27 -3.400 -0.001 12.935 1.00 0.00 O ATOM 440 CB ASN A 27 -5.056 1.502 14.730 1.00 0.00 C ATOM 441 CG ASN A 27 -5.539 0.994 16.075 1.00 0.00 C ATOM 442 OD1 ASN A 27 -6.529 1.500 16.625 1.00 0.00 O ATOM 443 ND2 ASN A 27 -4.888 -0.053 16.579 1.00 0.00 N ATOM 0 H ASN A 27 -3.416 3.619 13.898 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.154 1.159 15.541 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.531 2.460 14.519 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.376 0.809 13.951 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.199 -0.474 17.455 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.078 -0.434 16.089 1.00 0.00 H new ATOM 450 N CYS A 28 -1.708 1.476 13.097 1.00 0.00 N ATOM 451 CA CYS A 28 -1.080 1.047 11.843 1.00 0.00 C ATOM 452 C CYS A 28 0.107 0.139 12.142 1.00 0.00 C ATOM 453 O CYS A 28 1.123 0.585 12.679 1.00 0.00 O ATOM 454 CB CYS A 28 -0.674 2.267 11.019 1.00 0.00 C ATOM 455 SG CYS A 28 -0.183 1.911 9.320 1.00 0.00 S ATOM 0 H CYS A 28 -1.172 2.157 13.636 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.793 0.474 11.251 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.508 2.968 11.001 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.153 2.768 11.523 1.00 0.00 H new ATOM 460 N ARG A 29 0.059 -1.066 11.581 1.00 0.00 N ATOM 461 CA ARG A 29 1.232 -1.932 11.531 1.00 0.00 C ATOM 462 C ARG A 29 1.567 -2.280 10.083 1.00 0.00 C ATOM 463 O ARG A 29 2.197 -3.306 9.806 1.00 0.00 O ATOM 464 CB ARG A 29 1.020 -3.216 12.343 1.00 0.00 C ATOM 465 CG ARG A 29 2.202 -3.618 13.215 1.00 0.00 C ATOM 466 CD ARG A 29 1.845 -4.724 14.149 1.00 0.00 C ATOM 467 NE ARG A 29 0.562 -4.500 14.800 1.00 0.00 N ATOM 468 CZ ARG A 29 -0.591 -4.978 14.328 1.00 0.00 C ATOM 469 NH1 ARG A 29 -0.674 -5.529 13.121 1.00 0.00 N ATOM 470 NH2 ARG A 29 -1.697 -4.853 15.063 1.00 0.00 N ATOM 0 H ARG A 29 -0.778 -1.464 11.155 1.00 0.00 H new ATOM 0 HA ARG A 29 2.066 -1.388 11.975 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.144 -3.088 12.979 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.798 -4.032 11.656 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.032 -3.930 12.582 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.543 -2.755 13.786 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.813 -5.665 13.600 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.623 -4.823 14.906 1.00 0.00 H new ATOM 0 HE ARG A 29 0.544 -3.951 15.659 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.156 -5.594 12.532 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.568 -5.887 12.784 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.655 -4.396 15.974 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.585 -5.214 14.714 1.00 0.00 H new ATOM 484 N ALA A 30 1.457 -1.272 9.232 1.00 0.00 N ATOM 485 CA ALA A 30 1.864 -1.381 7.834 1.00 0.00 C ATOM 486 C ALA A 30 3.339 -1.741 7.727 1.00 0.00 C ATOM 487 O ALA A 30 4.164 -1.183 8.459 1.00 0.00 O ATOM 488 CB ALA A 30 1.591 -0.015 7.176 1.00 0.00 C ATOM 0 H ALA A 30 1.085 -0.357 9.487 1.00 0.00 H new ATOM 0 HA ALA A 30 1.305 -2.171 7.333 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.882 -0.052 6.126 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.529 0.219 7.250 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.169 0.756 7.686 1.00 0.00 H new ATOM 494 N PRO A 31 3.722 -2.475 6.663 1.00 0.00 N ATOM 495 CA PRO A 31 5.091 -2.368 6.154 1.00 0.00 C ATOM 496 C PRO A 31 5.209 -1.130 5.281 1.00 0.00 C ATOM 497 O PRO A 31 4.402 -0.204 5.374 1.00 0.00 O ATOM 498 CB PRO A 31 5.186 -3.767 5.555 1.00 0.00 C ATOM 499 CG PRO A 31 3.769 -4.114 5.116 1.00 0.00 C ATOM 500 CD PRO A 31 2.808 -3.168 5.768 1.00 0.00 C ATOM 0 HA PRO A 31 5.938 -2.181 6.814 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.875 -3.787 4.711 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.558 -4.484 6.287 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.685 -4.047 4.031 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.531 -5.141 5.392 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.332 -2.496 5.054 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.010 -3.684 6.302 1.00 0.00 H new ATOM 508 N ARG A 32 6.126 -1.191 4.318 1.00 0.00 N ATOM 509 CA ARG A 32 6.198 -0.183 3.268 1.00 0.00 C ATOM 510 C ARG A 32 5.684 -0.752 1.950 1.00 0.00 C ATOM 511 O ARG A 32 6.441 -1.341 1.177 1.00 0.00 O ATOM 512 CB ARG A 32 7.629 0.341 3.083 1.00 0.00 C ATOM 513 CG ARG A 32 8.264 0.906 4.345 1.00 0.00 C ATOM 514 CD ARG A 32 8.520 2.370 4.228 1.00 0.00 C ATOM 515 NE ARG A 32 9.217 2.900 5.392 1.00 0.00 N ATOM 516 CZ ARG A 32 9.825 4.088 5.402 1.00 0.00 C ATOM 517 NH1 ARG A 32 9.668 4.958 4.409 1.00 0.00 N ATOM 518 NH2 ARG A 32 10.564 4.431 6.458 1.00 0.00 N ATOM 0 H ARG A 32 6.828 -1.928 4.245 1.00 0.00 H new ATOM 0 HA ARG A 32 5.568 0.652 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.254 -0.470 2.710 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.622 1.116 2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.610 0.718 5.196 1.00 0.00 H new ATOM 0 HG3 ARG A 32 9.202 0.388 4.543 1.00 0.00 H new ATOM 0 HD2 ARG A 32 9.111 2.564 3.333 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.572 2.894 4.104 1.00 0.00 H new ATOM 0 HE ARG A 32 9.242 2.335 6.241 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.072 4.724 3.615 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.144 5.860 4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 32 10.659 3.788 7.244 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.034 5.336 6.479 1.00 0.00 H new ATOM 532 N LYS A 33 4.361 -0.760 1.810 1.00 0.00 N ATOM 533 CA LYS A 33 3.714 -1.480 0.720 1.00 0.00 C ATOM 534 C LYS A 33 3.355 -0.520 -0.410 1.00 0.00 C ATOM 535 O LYS A 33 2.512 -0.826 -1.254 1.00 0.00 O ATOM 536 CB LYS A 33 2.446 -2.197 1.187 1.00 0.00 C ATOM 537 CG LYS A 33 1.978 -3.305 0.242 1.00 0.00 C ATOM 538 CD LYS A 33 1.780 -4.638 0.939 1.00 0.00 C ATOM 539 CE LYS A 33 2.812 -5.648 0.642 1.00 0.00 C ATOM 540 NZ LYS A 33 3.889 -5.647 1.641 1.00 0.00 N ATOM 0 H LYS A 33 3.718 -0.277 2.437 1.00 0.00 H new ATOM 0 HA LYS A 33 4.423 -2.227 0.363 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.625 -2.625 2.173 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.646 -1.465 1.298 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.041 -3.004 -0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.709 -3.425 -0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.755 -4.469 2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.807 -5.039 0.657 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.352 -6.636 0.606 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.233 -5.456 -0.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.593 -6.372 1.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.346 -4.713 1.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.492 -5.856 2.579 1.00 0.00 H new ATOM 554 N ARG A 34 4.158 0.533 -0.539 1.00 0.00 N ATOM 555 CA ARG A 34 4.090 1.404 -1.705 1.00 0.00 C ATOM 556 C ARG A 34 5.486 1.876 -2.097 1.00 0.00 C ATOM 557 O ARG A 34 5.962 2.907 -1.620 1.00 0.00 O ATOM 558 CB ARG A 34 3.183 2.616 -1.455 1.00 0.00 C ATOM 559 CG ARG A 34 2.401 3.084 -2.674 1.00 0.00 C ATOM 560 CD ARG A 34 1.001 2.569 -2.661 1.00 0.00 C ATOM 561 NE ARG A 34 0.069 3.529 -2.087 1.00 0.00 N ATOM 562 CZ ARG A 34 -1.247 3.491 -2.305 1.00 0.00 C ATOM 563 NH1 ARG A 34 -1.777 2.689 -3.222 1.00 0.00 N ATOM 564 NH2 ARG A 34 -2.043 4.317 -1.624 1.00 0.00 N ATOM 0 H ARG A 34 4.861 0.802 0.149 1.00 0.00 H new ATOM 0 HA ARG A 34 3.661 0.824 -2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.479 2.369 -0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.795 3.442 -1.093 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.388 4.174 -2.702 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.904 2.748 -3.581 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.694 2.330 -3.679 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.962 1.641 -2.091 1.00 0.00 H new ATOM 0 HE ARG A 34 0.440 4.267 -1.489 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.175 2.083 -3.779 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.786 2.679 -3.369 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.644 4.967 -0.947 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -3.051 4.299 -1.781 1.00 0.00 H new ATOM 578 N GLY A 35 6.208 1.002 -2.793 1.00 0.00 N ATOM 579 CA GLY A 35 7.621 1.224 -3.064 1.00 0.00 C ATOM 580 C GLY A 35 8.034 0.518 -4.351 1.00 0.00 C ATOM 581 O GLY A 35 7.280 -0.285 -4.901 1.00 0.00 O ATOM 0 H GLY A 35 5.836 0.134 -3.179 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.818 2.293 -3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.220 0.855 -2.231 1.00 0.00 H new ATOM 585 N CYS A 36 9.313 0.659 -4.692 1.00 0.00 N ATOM 586 CA CYS A 36 9.902 -0.118 -5.774 1.00 0.00 C ATOM 587 C CYS A 36 10.868 -1.158 -5.218 1.00 0.00 C ATOM 588 O CYS A 36 11.873 -0.822 -4.592 1.00 0.00 O ATOM 589 CB CYS A 36 10.584 0.790 -6.796 1.00 0.00 C ATOM 590 SG CYS A 36 10.964 -0.016 -8.371 1.00 0.00 S ATOM 0 H CYS A 36 9.958 1.303 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 36 9.102 -0.646 -6.293 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.942 1.650 -6.987 1.00 0.00 H new ATOM 0 HB3 CYS A 36 11.509 1.173 -6.365 1.00 0.00 H new ATOM 595 N TRP A 37 10.700 -2.394 -5.691 1.00 0.00 N ATOM 596 CA TRP A 37 11.550 -3.491 -5.262 1.00 0.00 C ATOM 597 C TRP A 37 12.909 -3.433 -5.951 1.00 0.00 C ATOM 598 O TRP A 37 13.849 -4.124 -5.550 1.00 0.00 O ATOM 599 CB TRP A 37 10.857 -4.842 -5.456 1.00 0.00 C ATOM 600 CG TRP A 37 10.715 -5.656 -4.218 1.00 0.00 C ATOM 601 CD1 TRP A 37 10.506 -5.205 -2.943 1.00 0.00 C ATOM 602 CD2 TRP A 37 10.857 -7.083 -4.114 1.00 0.00 C ATOM 603 NE1 TRP A 37 10.492 -6.258 -2.059 1.00 0.00 N ATOM 604 CE2 TRP A 37 10.702 -7.418 -2.751 1.00 0.00 C ATOM 605 CE3 TRP A 37 11.088 -8.089 -5.045 1.00 0.00 C ATOM 606 CZ2 TRP A 37 10.778 -8.727 -2.297 1.00 0.00 C ATOM 607 CZ3 TRP A 37 11.156 -9.392 -4.596 1.00 0.00 C ATOM 608 CH2 TRP A 37 11.009 -9.709 -3.249 1.00 0.00 C ATOM 0 H TRP A 37 9.984 -2.654 -6.369 1.00 0.00 H new ATOM 0 HA TRP A 37 11.729 -3.382 -4.192 1.00 0.00 H new ATOM 0 HB2 TRP A 37 9.866 -4.669 -5.875 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.418 -5.419 -6.191 1.00 0.00 H new ATOM 0 HD1 TRP A 37 10.371 -4.169 -2.670 1.00 0.00 H new ATOM 0 HE1 TRP A 37 10.348 -6.185 -1.052 1.00 0.00 H new ATOM 0 HE3 TRP A 37 11.211 -7.857 -6.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 10.663 -8.970 -1.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.328 -10.186 -5.308 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.076 -10.741 -2.938 1.00 0.00 H new ATOM 619 N LYS A 38 12.880 -2.916 -7.184 1.00 0.00 N ATOM 620 CA LYS A 38 14.100 -2.825 -7.983 1.00 0.00 C ATOM 621 C LYS A 38 15.091 -1.877 -7.310 1.00 0.00 C ATOM 622 O LYS A 38 16.258 -2.218 -7.119 1.00 0.00 O ATOM 623 CB LYS A 38 13.800 -2.298 -9.390 1.00 0.00 C ATOM 624 CG LYS A 38 15.001 -2.325 -10.333 1.00 0.00 C ATOM 625 CD LYS A 38 15.450 -3.730 -10.689 1.00 0.00 C ATOM 626 CE LYS A 38 14.569 -4.439 -11.636 1.00 0.00 C ATOM 627 NZ LYS A 38 15.330 -5.236 -12.607 1.00 0.00 N ATOM 0 H LYS A 38 12.040 -2.561 -7.641 1.00 0.00 H new ATOM 0 HA LYS A 38 14.524 -3.826 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.996 -2.891 -9.825 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.435 -1.274 -9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.749 -1.788 -11.248 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.831 -1.792 -9.869 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.452 -3.679 -11.115 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.522 -4.316 -9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 38 13.893 -5.091 -11.083 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.951 -3.715 -12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.672 -5.717 -13.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.957 -4.611 -13.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 15.901 -5.945 -12.103 1.00 0.00 H new ATOM 641 N CYS A 39 14.682 -0.613 -7.211 1.00 0.00 N ATOM 642 CA CYS A 39 15.589 0.451 -6.804 1.00 0.00 C ATOM 643 C CYS A 39 15.389 0.791 -5.334 1.00 0.00 C ATOM 644 O CYS A 39 16.326 1.156 -4.627 1.00 0.00 O ATOM 645 CB CYS A 39 15.446 1.679 -7.698 1.00 0.00 C ATOM 646 SG CYS A 39 13.766 2.337 -7.821 1.00 0.00 S ATOM 0 H CYS A 39 13.730 -0.304 -7.407 1.00 0.00 H new ATOM 0 HA CYS A 39 16.611 0.092 -6.925 1.00 0.00 H new ATOM 0 HB2 CYS A 39 16.102 2.464 -7.321 1.00 0.00 H new ATOM 0 HB3 CYS A 39 15.796 1.425 -8.699 1.00 0.00 H new ATOM 651 N GLY A 40 14.129 0.762 -4.908 1.00 0.00 N ATOM 652 CA GLY A 40 13.785 1.061 -3.527 1.00 0.00 C ATOM 653 C GLY A 40 12.884 2.290 -3.454 1.00 0.00 C ATOM 654 O GLY A 40 12.280 2.569 -2.418 1.00 0.00 O ATOM 0 H GLY A 40 13.332 0.534 -5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 40 13.280 0.205 -3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 40 14.693 1.234 -2.949 1.00 0.00 H new ATOM 658 N LYS A 41 12.987 3.132 -4.479 1.00 0.00 N ATOM 659 CA LYS A 41 12.377 4.455 -4.442 1.00 0.00 C ATOM 660 C LYS A 41 10.858 4.342 -4.508 1.00 0.00 C ATOM 661 O LYS A 41 10.305 3.241 -4.496 1.00 0.00 O ATOM 662 CB LYS A 41 12.862 5.336 -5.595 1.00 0.00 C ATOM 663 CG LYS A 41 14.053 6.225 -5.238 1.00 0.00 C ATOM 664 CD LYS A 41 13.735 7.245 -4.162 1.00 0.00 C ATOM 665 CE LYS A 41 14.769 8.278 -3.965 1.00 0.00 C ATOM 666 NZ LYS A 41 16.085 7.693 -3.673 1.00 0.00 N ATOM 0 H LYS A 41 13.486 2.921 -5.343 1.00 0.00 H new ATOM 0 HA LYS A 41 12.675 4.919 -3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.136 4.699 -6.436 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.038 5.967 -5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.879 5.598 -4.902 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.392 6.745 -6.134 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.794 7.735 -4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.580 6.721 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.838 8.897 -4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.474 8.934 -3.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.745 8.446 -3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.995 7.005 -2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 16.448 7.213 -4.521 1.00 0.00 H new ATOM 680 N GLU A 42 10.194 5.485 -4.352 1.00 0.00 N ATOM 681 CA GLU A 42 8.749 5.508 -4.168 1.00 0.00 C ATOM 682 C GLU A 42 8.104 6.476 -5.154 1.00 0.00 C ATOM 683 O GLU A 42 8.372 7.678 -5.128 1.00 0.00 O ATOM 684 CB GLU A 42 8.477 5.929 -2.717 1.00 0.00 C ATOM 685 CG GLU A 42 8.375 7.272 -2.273 1.00 0.00 C ATOM 686 CD GLU A 42 9.655 8.025 -2.068 1.00 0.00 C ATOM 687 OE1 GLU A 42 10.414 8.343 -2.966 1.00 0.00 O ATOM 688 OE2 GLU A 42 9.828 8.345 -0.872 1.00 0.00 O ATOM 0 H GLU A 42 10.635 6.405 -4.350 1.00 0.00 H new ATOM 0 HA GLU A 42 8.318 4.525 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.542 5.446 -2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.265 5.473 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.772 7.822 -2.995 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.826 7.276 -1.331 1.00 0.00 H new ATOM 695 N GLY A 43 7.427 5.907 -6.148 1.00 0.00 N ATOM 696 CA GLY A 43 6.947 6.684 -7.285 1.00 0.00 C ATOM 697 C GLY A 43 6.511 5.761 -8.415 1.00 0.00 C ATOM 698 O GLY A 43 5.386 5.833 -8.904 1.00 0.00 O ATOM 0 H GLY A 43 7.199 4.914 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.111 7.312 -6.977 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.734 7.351 -7.636 1.00 0.00 H new ATOM 702 N HIS A 44 7.465 4.971 -8.903 1.00 0.00 N ATOM 703 CA HIS A 44 7.175 3.990 -9.941 1.00 0.00 C ATOM 704 C HIS A 44 7.129 2.586 -9.346 1.00 0.00 C ATOM 705 O HIS A 44 7.737 2.318 -8.310 1.00 0.00 O ATOM 706 CB HIS A 44 8.194 4.007 -11.110 1.00 0.00 C ATOM 707 CG HIS A 44 9.589 3.691 -10.660 1.00 0.00 C ATOM 708 ND1 HIS A 44 10.465 4.616 -10.152 1.00 0.00 N ATOM 709 CD2 HIS A 44 10.200 2.486 -10.532 1.00 0.00 C ATOM 710 CE1 HIS A 44 11.546 3.991 -9.709 1.00 0.00 C ATOM 711 NE2 HIS A 44 11.401 2.699 -9.907 1.00 0.00 N ATOM 0 H HIS A 44 8.438 4.992 -8.598 1.00 0.00 H new ATOM 0 HA HIS A 44 6.204 4.268 -10.351 1.00 0.00 H new ATOM 0 HB2 HIS A 44 7.887 3.284 -11.866 1.00 0.00 H new ATOM 0 HB3 HIS A 44 8.182 4.988 -11.584 1.00 0.00 H new ATOM 0 HD1 HIS A 44 10.309 5.624 -10.120 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.811 1.534 -10.862 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.406 4.465 -9.259 1.00 0.00 H new ATOM 719 N GLN A 45 6.575 1.657 -10.121 1.00 0.00 N ATOM 720 CA GLN A 45 6.652 0.242 -9.785 1.00 0.00 C ATOM 721 C GLN A 45 7.618 -0.475 -10.723 1.00 0.00 C ATOM 722 O GLN A 45 8.218 0.143 -11.603 1.00 0.00 O ATOM 723 CB GLN A 45 5.281 -0.439 -9.780 1.00 0.00 C ATOM 724 CG GLN A 45 4.759 -0.750 -8.391 1.00 0.00 C ATOM 725 CD GLN A 45 3.269 -0.544 -8.260 1.00 0.00 C ATOM 726 OE1 GLN A 45 2.746 0.550 -8.455 1.00 0.00 O ATOM 727 NE2 GLN A 45 2.594 -1.588 -7.783 1.00 0.00 N ATOM 0 H GLN A 45 6.070 1.860 -10.983 1.00 0.00 H new ATOM 0 HA GLN A 45 7.033 0.173 -8.766 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.565 0.203 -10.292 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.343 -1.366 -10.351 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.001 -1.783 -8.141 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.273 -0.118 -7.666 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.069 -2.479 -7.636 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.602 -1.497 -7.564 1.00 0.00 H new ATOM 736 N MET A 46 7.915 -1.728 -10.389 1.00 0.00 N ATOM 737 CA MET A 46 9.019 -2.442 -11.020 1.00 0.00 C ATOM 738 C MET A 46 8.777 -2.580 -12.518 1.00 0.00 C ATOM 739 O MET A 46 9.661 -2.317 -13.332 1.00 0.00 O ATOM 740 CB MET A 46 9.246 -3.796 -10.351 1.00 0.00 C ATOM 741 CG MET A 46 10.546 -4.409 -10.806 1.00 0.00 C ATOM 742 SD MET A 46 10.670 -6.063 -10.035 1.00 0.00 S ATOM 743 CE MET A 46 10.572 -7.097 -11.507 1.00 0.00 C ATOM 0 H MET A 46 7.408 -2.268 -9.687 1.00 0.00 H new ATOM 0 HA MET A 46 9.932 -1.862 -10.886 1.00 0.00 H new ATOM 0 HB2 MET A 46 9.256 -3.674 -9.268 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.420 -4.467 -10.588 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.573 -4.489 -11.893 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.389 -3.784 -10.511 1.00 0.00 H new ATOM 0 HE1 MET A 46 10.633 -8.147 -11.219 1.00 0.00 H new ATOM 0 HE2 MET A 46 9.626 -6.915 -12.017 1.00 0.00 H new ATOM 0 HE3 MET A 46 11.398 -6.856 -12.176 1.00 0.00 H new ATOM 753 N LYS A 47 7.503 -2.752 -12.869 1.00 0.00 N ATOM 754 CA LYS A 47 7.114 -2.869 -14.267 1.00 0.00 C ATOM 755 C LYS A 47 7.433 -1.583 -15.019 1.00 0.00 C ATOM 756 O LYS A 47 7.510 -1.561 -16.245 1.00 0.00 O ATOM 757 CB LYS A 47 5.623 -3.180 -14.419 1.00 0.00 C ATOM 758 CG LYS A 47 5.313 -4.672 -14.549 1.00 0.00 C ATOM 759 CD LYS A 47 4.817 -5.293 -13.257 1.00 0.00 C ATOM 760 CE LYS A 47 4.250 -6.647 -13.400 1.00 0.00 C ATOM 761 NZ LYS A 47 3.400 -6.767 -14.593 1.00 0.00 N ATOM 0 H LYS A 47 6.730 -2.813 -12.207 1.00 0.00 H new ATOM 0 HA LYS A 47 7.685 -3.696 -14.688 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.089 -2.781 -13.557 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.241 -2.661 -15.298 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.561 -4.814 -15.325 1.00 0.00 H new ATOM 0 HG3 LYS A 47 6.211 -5.196 -14.875 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.644 -5.334 -12.549 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.059 -4.641 -12.824 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.060 -7.374 -13.458 1.00 0.00 H new ATOM 0 HE3 LYS A 47 3.665 -6.890 -12.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.802 -7.614 -14.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.797 -5.924 -14.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.999 -6.848 -15.439 1.00 0.00 H new ATOM 775 N ASP A 48 7.546 -0.495 -14.263 1.00 0.00 N ATOM 776 CA ASP A 48 7.770 0.818 -14.850 1.00 0.00 C ATOM 777 C ASP A 48 9.032 1.452 -14.272 1.00 0.00 C ATOM 778 O ASP A 48 9.265 2.651 -14.428 1.00 0.00 O ATOM 779 CB ASP A 48 6.527 1.700 -14.751 1.00 0.00 C ATOM 780 CG ASP A 48 5.511 1.430 -15.845 1.00 0.00 C ATOM 781 OD1 ASP A 48 5.972 1.217 -16.988 1.00 0.00 O ATOM 782 OD2 ASP A 48 4.296 1.432 -15.598 1.00 0.00 O ATOM 0 H ASP A 48 7.486 -0.498 -13.245 1.00 0.00 H new ATOM 0 HA ASP A 48 7.948 0.703 -15.919 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.056 1.544 -13.781 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.828 2.747 -14.795 1.00 0.00 H new ATOM 787 N CYS A 49 9.934 0.595 -13.802 1.00 0.00 N ATOM 788 CA CYS A 49 11.273 1.029 -13.425 1.00 0.00 C ATOM 789 C CYS A 49 12.110 1.308 -14.668 1.00 0.00 C ATOM 790 O CYS A 49 12.374 0.407 -15.467 1.00 0.00 O ATOM 791 CB CYS A 49 11.947 0.003 -12.514 1.00 0.00 C ATOM 792 SG CYS A 49 13.339 0.655 -11.561 1.00 0.00 S ATOM 0 H CYS A 49 9.761 -0.402 -13.674 1.00 0.00 H new ATOM 0 HA CYS A 49 11.189 1.957 -12.860 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.204 -0.396 -11.823 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.297 -0.831 -13.122 1.00 0.00 H new ATOM 797 N THR A 50 12.716 2.492 -14.690 1.00 0.00 N ATOM 798 CA THR A 50 13.696 2.828 -15.714 1.00 0.00 C ATOM 799 C THR A 50 15.013 3.251 -15.074 1.00 0.00 C ATOM 800 O THR A 50 15.733 4.097 -15.602 1.00 0.00 O ATOM 801 CB THR A 50 13.155 3.960 -16.685 1.00 0.00 C ATOM 802 OG1 THR A 50 11.816 3.534 -17.092 1.00 0.00 O ATOM 803 CG2 THR A 50 14.062 4.230 -17.884 1.00 0.00 C ATOM 0 H THR A 50 12.545 3.233 -14.010 1.00 0.00 H new ATOM 0 HA THR A 50 13.872 1.935 -16.314 1.00 0.00 H new ATOM 0 HB THR A 50 13.132 4.917 -16.164 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.430 4.202 -17.696 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.625 5.016 -18.501 1.00 0.00 H new ATOM 0 HG22 THR A 50 15.044 4.548 -17.533 1.00 0.00 H new ATOM 0 HG23 THR A 50 14.165 3.320 -18.475 1.00 0.00 H new ATOM 811 N GLU A 51 15.240 2.760 -13.859 1.00 0.00 N ATOM 812 CA GLU A 51 16.359 3.225 -13.049 1.00 0.00 C ATOM 813 C GLU A 51 17.443 2.155 -12.976 1.00 0.00 C ATOM 814 O GLU A 51 18.325 2.206 -12.118 1.00 0.00 O ATOM 815 CB GLU A 51 15.810 3.557 -11.655 1.00 0.00 C ATOM 816 CG GLU A 51 14.768 4.485 -11.398 1.00 0.00 C ATOM 817 CD GLU A 51 15.145 5.764 -10.712 1.00 0.00 C ATOM 818 OE1 GLU A 51 15.218 5.630 -9.471 1.00 0.00 O ATOM 819 OE2 GLU A 51 15.295 6.830 -11.284 1.00 0.00 O ATOM 0 H GLU A 51 14.666 2.043 -13.416 1.00 0.00 H new ATOM 0 HA GLU A 51 16.816 4.111 -13.490 1.00 0.00 H new ATOM 0 HB2 GLU A 51 15.482 2.610 -11.227 1.00 0.00 H new ATOM 0 HB3 GLU A 51 16.664 3.893 -11.067 1.00 0.00 H new ATOM 0 HG2 GLU A 51 14.298 4.737 -12.348 1.00 0.00 H new ATOM 0 HG3 GLU A 51 14.013 3.986 -10.791 1.00 0.00 H new ATOM 826 N ARG A 52 17.481 1.312 -14.004 1.00 0.00 N ATOM 827 CA ARG A 52 18.592 0.386 -14.187 1.00 0.00 C ATOM 828 C ARG A 52 19.435 0.800 -15.389 1.00 0.00 C ATOM 829 O ARG A 52 20.568 1.259 -15.237 1.00 0.00 O ATOM 830 CB ARG A 52 18.103 -1.057 -14.362 1.00 0.00 C ATOM 831 CG ARG A 52 18.243 -1.928 -13.121 1.00 0.00 C ATOM 832 CD ARG A 52 19.346 -2.921 -13.268 1.00 0.00 C ATOM 833 NE ARG A 52 20.575 -2.475 -12.625 1.00 0.00 N ATOM 834 CZ ARG A 52 21.573 -1.885 -13.286 1.00 0.00 C ATOM 835 NH1 ARG A 52 21.431 -1.482 -14.545 1.00 0.00 N ATOM 836 NH2 ARG A 52 22.721 -1.644 -12.651 1.00 0.00 N ATOM 0 H ARG A 52 16.757 1.252 -14.720 1.00 0.00 H new ATOM 0 HA ARG A 52 19.205 0.426 -13.286 1.00 0.00 H new ATOM 0 HB2 ARG A 52 17.055 -1.038 -14.660 1.00 0.00 H new ATOM 0 HB3 ARG A 52 18.658 -1.519 -15.178 1.00 0.00 H new ATOM 0 HG2 ARG A 52 18.434 -1.297 -12.253 1.00 0.00 H new ATOM 0 HG3 ARG A 52 17.305 -2.451 -12.935 1.00 0.00 H new ATOM 0 HD2 ARG A 52 19.036 -3.873 -12.836 1.00 0.00 H new ATOM 0 HD3 ARG A 52 19.535 -3.098 -14.327 1.00 0.00 H new ATOM 0 HE ARG A 52 20.678 -2.621 -11.621 1.00 0.00 H new ATOM 0 HH11 ARG A 52 20.543 -1.621 -15.028 1.00 0.00 H new ATOM 0 HH12 ARG A 52 22.210 -1.034 -15.028 1.00 0.00 H new ATOM 0 HH21 ARG A 52 22.828 -1.910 -11.672 1.00 0.00 H new ATOM 0 HH22 ARG A 52 23.492 -1.194 -13.144 1.00 0.00 H new ATOM 850 N GLN A 53 18.958 0.430 -16.574 1.00 0.00 N ATOM 851 CA GLN A 53 19.761 0.538 -17.786 1.00 0.00 C ATOM 852 C GLN A 53 19.111 1.506 -18.769 1.00 0.00 C ATOM 853 O GLN A 53 17.934 1.844 -18.640 1.00 0.00 O ATOM 854 CB GLN A 53 20.025 -0.819 -18.442 1.00 0.00 C ATOM 855 CG GLN A 53 18.764 -1.561 -18.839 1.00 0.00 C ATOM 856 CD GLN A 53 18.548 -2.827 -18.046 1.00 0.00 C ATOM 857 OE1 GLN A 53 17.806 -2.865 -17.069 1.00 0.00 O ATOM 858 NE2 GLN A 53 19.183 -3.901 -18.512 1.00 0.00 N ATOM 0 H GLN A 53 18.021 0.054 -16.720 1.00 0.00 H new ATOM 0 HA GLN A 53 20.734 0.933 -17.493 1.00 0.00 H new ATOM 0 HB2 GLN A 53 20.642 -0.670 -19.328 1.00 0.00 H new ATOM 0 HB3 GLN A 53 20.599 -1.439 -17.754 1.00 0.00 H new ATOM 0 HG2 GLN A 53 17.905 -0.904 -18.704 1.00 0.00 H new ATOM 0 HG3 GLN A 53 18.813 -1.808 -19.900 1.00 0.00 H new ATOM 0 HE21 GLN A 53 19.790 -3.821 -19.328 1.00 0.00 H new ATOM 0 HE22 GLN A 53 19.062 -4.804 -18.053 1.00 0.00 H new ATOM 867 N ALA A 54 19.945 2.098 -19.620 1.00 0.00 N ATOM 868 CA ALA A 54 19.510 3.202 -20.468 1.00 0.00 C ATOM 869 C ALA A 54 19.750 2.866 -21.937 1.00 0.00 C ATOM 870 O ALA A 54 18.807 2.749 -22.720 1.00 0.00 O ATOM 871 CB ALA A 54 20.232 4.486 -20.073 1.00 0.00 C ATOM 0 H ALA A 54 20.922 1.832 -19.740 1.00 0.00 H new ATOM 0 HA ALA A 54 18.440 3.358 -20.327 1.00 0.00 H new ATOM 0 HB1 ALA A 54 19.899 5.303 -20.713 1.00 0.00 H new ATOM 0 HB2 ALA A 54 20.007 4.725 -19.034 1.00 0.00 H new ATOM 0 HB3 ALA A 54 21.307 4.349 -20.189 1.00 0.00 H new ATOM 877 N ASN A 55 20.989 2.486 -22.237 1.00 0.00 N ATOM 878 CA ASN A 55 21.318 1.916 -23.537 1.00 0.00 C ATOM 879 C ASN A 55 22.610 1.109 -23.451 1.00 0.00 C ATOM 880 O ASN A 55 23.665 1.596 -23.884 1.00 0.00 O ATOM 881 CB ASN A 55 21.315 2.977 -24.635 1.00 0.00 C ATOM 882 CG ASN A 55 21.198 2.396 -26.031 1.00 0.00 C ATOM 883 OD1 ASN A 55 22.055 1.612 -26.465 1.00 0.00 O ATOM 884 ND2 ASN A 55 20.131 2.766 -26.738 1.00 0.00 N ATOM 885 OXT ASN A 55 22.563 -0.091 -23.141 1.00 0.00 O ATOM 0 H ASN A 55 21.780 2.563 -21.597 1.00 0.00 H new ATOM 0 HA ASN A 55 20.537 1.213 -23.826 1.00 0.00 H new ATOM 0 HB2 ASN A 55 20.486 3.664 -24.464 1.00 0.00 H new ATOM 0 HB3 ASN A 55 22.233 3.562 -24.568 1.00 0.00 H new ATOM 0 HD21 ASN A 55 19.992 2.401 -27.680 1.00 0.00 H new ATOM 0 HD22 ASN A 55 19.453 3.414 -26.337 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -1.725 2.823 7.878 1.00 0.00 ZN HETATM 894 ZN ZN A 57 12.620 1.172 -9.439 1.00 0.00 ZN